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 20:17:34
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 hydorlysis H-Si HO-B(-Si)2(-O) surface (pair job 1814)
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 hydorlysis H-Si HO-B(-Si)2(-O) surfa
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 0.159 0.247 0.364- 2 2.36 15 2.37 3 2.37 10 2.38
2 0.156 0.324 0.119- 16 2.35 9 2.35 1 2.36 4 2.36
3 0.408 0.248 0.624- 4 2.36 13 2.37 1 2.37 12 2.38
4 0.409 0.325 0.868- 14 2.35 3 2.36 11 2.36 2 2.36
5 0.201 0.557 0.276- 31 1.97 7 2.35 17 2.39
6 0.347 0.558 0.736- 31 1.68 8 2.34 17 2.35
7 0.156 0.471 0.125- 9 2.31 8 2.32 5 2.35 19 2.35
8 0.400 0.471 0.871- 11 2.32 7 2.32 18 2.33 6 2.34
9 0.151 0.398 0.381- 7 2.31 11 2.34 22 2.34 2 2.35
10 0.162 0.169 0.122- 26 1.69 12 2.36 23 2.36 1 2.38
11 0.412 0.399 0.607- 8 2.32 9 2.34 20 2.35 4 2.36
12 0.411 0.169 0.866- 27 1.69 10 2.36 21 2.36 3 2.38
13 0.658 0.249 0.367- 14 2.36 15 2.37 3 2.37 21 2.39
14 0.658 0.325 0.120- 16 2.34 4 2.35 13 2.36 20 2.36
15 0.909 0.249 0.621- 16 2.36 13 2.37 1 2.37 23 2.39
16 0.906 0.326 0.869- 14 2.34 2 2.35 15 2.36 22 2.37
17 0.046 0.562 0.659- 25 1.63 6 2.35 5 2.39 19 2.46
18 0.653 0.481 0.108- 24 1.83 8 2.33 20 2.39 19 2.42
19 0.916 0.485 0.861- 7 2.35 22 2.40 18 2.42 17 2.46
20 0.664 0.403 0.359- 22 2.35 11 2.35 14 2.36 18 2.39
21 0.662 0.170 0.121- 28 1.69 12 2.36 23 2.36 13 2.39
22 0.903 0.404 0.631- 9 2.34 20 2.35 16 2.37 19 2.40
23 0.912 0.170 0.866- 29 1.69 10 2.36 21 2.36 15 2.39
24 0.636 0.540 0.305- 38 1.05 30 1.53 18 1.83
25 0.963 0.619 0.746- 36 1.00 17 1.63
26 0.171 0.117 0.318- 32 1.01 10 1.69
27 0.422 0.118 0.668- 33 1.00 12 1.69
28 0.672 0.119 0.319- 34 1.01 21 1.69
29 0.921 0.119 0.667- 35 1.01 23 1.69
30 0.592 0.597 0.365- 37 1.05 24 1.53 31 1.54
31 0.411 0.580 0.458- 30 1.54 6 1.68 5 1.97
32 0.073 0.115 0.440- 26 1.01
33 0.323 0.115 0.548- 27 1.00
34 0.573 0.116 0.439- 28 1.01
35 0.822 0.116 0.546- 29 1.01
36 0.838 0.630 0.733- 25 1.00
37 0.631 0.631 0.459- 30 1.05
38 0.616 0.528 0.488- 24 1.05
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)
0.158803450 0.247480520 0.364020500
0.156467010 0.324359990 0.118695190
0.407716990 0.247733320 0.623899530
0.408568580 0.324882300 0.867852680
0.201073970 0.557093790 0.276408690
0.347396130 0.557668130 0.736267490
0.155790230 0.471459650 0.124616400
0.400397910 0.471450180 0.870994020
0.151333380 0.398448880 0.380599930
0.161780760 0.169028020 0.122109410
0.411580570 0.399424650 0.606512510
0.411321310 0.169280050 0.866230490
0.657749210 0.248556200 0.367241530
0.658329760 0.325354290 0.119920440
0.908945410 0.249013870 0.621084870
0.906077390 0.325857130 0.868833100
0.045850960 0.562312080 0.658796500
0.652608200 0.481062520 0.108419030
0.915966620 0.484892480 0.861292900
0.663876670 0.403353430 0.359357530
0.661568400 0.170296830 0.120885500
0.902785020 0.404173290 0.630956590
0.912019450 0.170487650 0.866373900
0.636494600 0.539516220 0.304799430
0.963312420 0.618686040 0.745983490
0.171031380 0.117156930 0.318479440
0.422147690 0.117656990 0.668373620
0.672188770 0.118704590 0.319019940
0.921218860 0.119094550 0.667332510
0.591914950 0.596808570 0.365110570
0.410665140 0.579608740 0.458315190
0.072508490 0.114833460 0.440458530
0.323011760 0.114519700 0.548043640
0.572949960 0.115506800 0.439396010
0.822220670 0.116283910 0.546206380
0.838174120 0.629935910 0.732534330
0.630943710 0.631157150 0.459013030
0.615785830 0.527774520 0.488311360
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 = 23 7 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 hydorlysis H-Si HO-B(-Si)2(-O) surfa
POSCAR = H2O hydorlysis H-Si HO-B(-Si)2(-O) surfa
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 = 144.0000 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 = 0.843803 1.594556 9.687392 0.712003
Thomas-Fermi vector in A = 1.958729
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 20
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)
0.15880345 0.24748052 0.36402050
0.15646701 0.32435999 0.11869519
0.40771699 0.24773332 0.62389953
0.40856858 0.32488230 0.86785268
0.20107397 0.55709379 0.27640869
0.34739613 0.55766813 0.73626749
0.15579023 0.47145965 0.12461640
0.40039791 0.47145018 0.87099402
0.15133338 0.39844888 0.38059993
0.16178076 0.16902802 0.12210941
0.41158057 0.39942465 0.60651251
0.41132131 0.16928005 0.86623049
0.65774921 0.24855620 0.36724153
0.65832976 0.32535429 0.11992044
0.90894541 0.24901387 0.62108487
0.90607739 0.32585713 0.86883310
0.04585096 0.56231208 0.65879650
0.65260820 0.48106252 0.10841903
0.91596662 0.48489248 0.86129290
0.66387667 0.40335343 0.35935753
0.66156840 0.17029683 0.12088550
0.90278502 0.40417329 0.63095659
0.91201945 0.17048765 0.86637390
0.63649460 0.53951622 0.30479943
0.96331242 0.61868604 0.74598349
0.17103138 0.11715693 0.31847944
0.42214769 0.11765699 0.66837362
0.67218877 0.11870459 0.31901994
0.92121886 0.11909455 0.66733251
0.59191495 0.59680857 0.36511057
0.41066514 0.57960874 0.45831519
0.07250849 0.11483346 0.44045853
0.32301176 0.11451970 0.54804364
0.57294996 0.11550680 0.43939601
0.82222067 0.11628391 0.54620638
0.83817412 0.62993591 0.73253433
0.63094371 0.63115715 0.45901303
0.61578583 0.52777452 0.48831136
position of ions in cartesian coordinates (Angst):
1.21692672 6.26774115 1.97249240
1.19902234 8.21480598 0.64316532
3.12437607 6.27414361 3.38068071
3.13090189 8.22803411 4.70257257
1.54084994 14.10906874 1.49775642
2.66213128 14.12361459 3.98956111
1.19383611 11.94028139 0.67525016
3.06828922 11.94004155 4.71959433
1.15968282 10.09119602 2.06233020
1.23974214 4.28083744 0.66166571
3.15398307 10.11590857 3.28646688
3.15199633 4.28722040 4.69378252
5.04039797 6.29498403 1.98994597
5.04484678 8.23998782 0.64980449
6.96533957 6.30657507 3.36542911
6.94336165 8.25272285 4.70788510
0.35136049 14.24122820 3.56977448
5.00100190 12.18348559 0.58748261
7.01914381 12.28048393 4.66702755
5.08735331 10.21540964 1.94722549
5.06966481 4.31297158 0.65503380
6.91813189 10.23617358 3.41892031
6.98889625 4.31780432 4.69455961
4.87752177 13.66389569 1.65159534
7.38195941 15.66896639 4.04220852
1.31063057 2.96713984 1.72572225
3.23495996 2.97980446 3.62166935
5.15104976 3.00633619 1.72865102
7.05939225 3.01621239 3.61602796
4.53590345 15.11489321 1.97839909
3.14696803 14.67928687 2.48344044
0.55563981 2.90829517 2.38668180
2.47527142 2.90034883 2.96964571
4.39057284 2.92534832 2.38092440
6.30075922 2.94502956 2.95969028
6.42301210 15.95388284 3.96933250
4.83498474 15.98481221 2.48722177
4.71882839 13.36652305 2.64597858
--------------------------------------------------------------------------------------------------------
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 99415. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3702. 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 144.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1442
Maximum index for augmentation-charges 1108 (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 : 760
total energy-change (2. order) : 0.7978250E+03 (-0.4868286E+04)
number of electron 144.0000000 magnetization
augmentation part 144.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 11140.88021857
-Hartree energ DENC = -16193.42453294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4.36387624
PAW double counting = 4511.13178693 -4118.28382416
entropy T*S EENTRO = 0.00521323
eigenvalues EBANDS = -155.89890598
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 797.82499392 eV
energy without entropy = 797.81978070 energy(sigma->0) = 797.82325618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.8802477E+03 (-0.8412207E+03)
number of electron 144.0000000 magnetization
augmentation part 144.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 11140.88021857
-Hartree energ DENC = -16193.42453294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4.36387624
PAW double counting = 4511.13178693 -4118.28382416
entropy T*S EENTRO = -0.01760942
eigenvalues EBANDS = -1036.12381671
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -82.42273946 eV
energy without entropy = -82.40513004 energy(sigma->0) = -82.41686966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.1248467E+03 (-0.1213404E+03)
number of electron 144.0000000 magnetization
augmentation part 144.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 11140.88021857
-Hartree energ DENC = -16193.42453294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4.36387624
PAW double counting = 4511.13178693 -4118.28382416
entropy T*S EENTRO = 0.00716574
eigenvalues EBANDS = -1160.99528845
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -207.26943603 eV
energy without entropy = -207.27660178 energy(sigma->0) = -207.27182461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.5886589E+01 (-0.5837826E+01)
number of electron 144.0000000 magnetization
augmentation part 144.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 11140.88021857
-Hartree energ DENC = -16193.42453294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4.36387624
PAW double counting = 4511.13178693 -4118.28382416
entropy T*S EENTRO = 0.01021545
eigenvalues EBANDS = -1166.88492740
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.15602528 eV
energy without entropy = -213.16624073 energy(sigma->0) = -213.15943043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.1986895E+00 (-0.1985075E+00)
number of electron 144.0000057 magnetization
augmentation part 0.1682490 magnetization
Broyden mixing:
rms(total) = 0.26547E+01 rms(broyden)= 0.26525E+01
rms(prec ) = 0.27670E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 11140.88021857
-Hartree energ DENC = -16193.42453294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4.36387624
PAW double counting = 4511.13178693 -4118.28382416
entropy T*S EENTRO = 0.01028177
eigenvalues EBANDS = -1167.08368325
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.35471481 eV
energy without entropy = -213.36499658 energy(sigma->0) = -213.35814206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) : 0.1175044E+02 (-0.5103427E+01)
number of electron 144.0000043 magnetization
augmentation part -0.7271052 magnetization
Broyden mixing:
rms(total) = 0.16443E+01 rms(broyden)= 0.16428E+01
rms(prec ) = 0.16891E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9728
0.9728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 11140.88021857
-Hartree energ DENC = -16349.85412622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 14.88828679
PAW double counting = 7703.74929733 -7313.97937380
entropy T*S EENTRO = 0.02657740
eigenvalues EBANDS = -1006.36631938
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -201.60427728 eV
energy without entropy = -201.63085468 energy(sigma->0) = -201.61313641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) : 0.6766316E+00 (-0.8720590E+00)
number of electron 144.0000051 magnetization
augmentation part -0.7585836 magnetization
Broyden mixing:
rms(total) = 0.76688E+00 rms(broyden)= 0.76568E+00
rms(prec ) = 0.78863E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1339
0.8372 1.4306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 11140.88021857
-Hartree energ DENC = -16376.20483106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 16.51122748
PAW double counting = 10865.86781481 -10476.45523406
entropy T*S EENTRO = 0.00202742
eigenvalues EBANDS = -980.58003085
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -200.92764566 eV
energy without entropy = -200.92967308 energy(sigma->0) = -200.92832147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) : 0.3788509E+00 (-0.1864990E+00)
number of electron 144.0000048 magnetization
augmentation part -0.7255141 magnetization
Broyden mixing:
rms(total) = 0.33826E+00 rms(broyden)= 0.33816E+00
rms(prec ) = 0.34820E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3431
2.2118 0.9087 0.9087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 11140.88021857
-Hartree energ DENC = -16403.18597608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 18.53535968
PAW double counting = 12985.41316210 -12596.26479363
entropy T*S EENTRO = 0.01504568
eigenvalues EBANDS = -954.99297311
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -200.54879476 eV
energy without entropy = -200.56384044 energy(sigma->0) = -200.55380999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.4139436E-01 (-0.1236526E+00)
number of electron 144.0000047 magnetization
augmentation part -0.7133831 magnetization
Broyden mixing:
rms(total) = 0.18249E+00 rms(broyden)= 0.18216E+00
rms(prec ) = 0.19377E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1619
2.1116 0.9641 0.7859 0.7859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 11140.88021857
-Hartree energ DENC = -16428.37162939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 20.22127772
PAW double counting = 14589.55480122 -14200.52031385
entropy T*S EENTRO = 0.01421699
eigenvalues EBANDS = -931.41992241
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -200.59018912 eV
energy without entropy = -200.60440611 energy(sigma->0) = -200.59492812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) : 0.4926924E-01 (-0.1525917E-01)
number of electron 144.0000049 magnetization
augmentation part -0.6868897 magnetization
Broyden mixing:
rms(total) = 0.84032E-01 rms(broyden)= 0.83667E-01
rms(prec ) = 0.88562E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2701
2.4802 1.1596 1.1596 0.7755 0.7755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 11140.88021857
-Hartree energ DENC = -16428.82224180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 20.20102609
PAW double counting = 14496.82432311 -14107.75448925
entropy T*S EENTRO = 0.01757691
eigenvalues EBANDS = -930.93849555
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -200.54091989 eV
energy without entropy = -200.55849679 energy(sigma->0) = -200.54677886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) :-0.7725955E-02 (-0.1503973E-01)
number of electron 144.0000048 magnetization
augmentation part -0.7172627 magnetization
Broyden mixing:
rms(total) = 0.47282E-01 rms(broyden)= 0.47172E-01
rms(prec ) = 0.52818E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2629
2.4133 1.9109 0.8973 0.8973 0.7292 0.7292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 11140.88021857
-Hartree energ DENC = -16438.16867200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 20.72581780
PAW double counting = 14712.00789733 -14322.94661834
entropy T*S EENTRO = 0.01443845
eigenvalues EBANDS = -922.11288969
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -200.54864584 eV
energy without entropy = -200.56308429 energy(sigma->0) = -200.55345866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.9463610E-04 (-0.2445226E-02)
number of electron 144.0000048 magnetization
augmentation part -0.7163845 magnetization
Broyden mixing:
rms(total) = 0.38183E-01 rms(broyden)= 0.38135E-01
rms(prec ) = 0.40899E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2213
2.4330 1.9950 0.9202 0.8772 0.8772 0.7231 0.7231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 11140.88021857
-Hartree energ DENC = -16440.43514606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 20.69559078
PAW double counting = 14630.40893666 -14241.29616689
entropy T*S EENTRO = 0.01605813
eigenvalues EBANDS = -919.86939370
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -200.54874048 eV
energy without entropy = -200.56479861 energy(sigma->0) = -200.55409319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) : 0.1643491E-02 (-0.7823425E-03)
number of electron 144.0000048 magnetization
augmentation part -0.7151446 magnetization
Broyden mixing:
rms(total) = 0.18649E-01 rms(broyden)= 0.18604E-01
rms(prec ) = 0.21074E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2585
2.2476 2.2476 1.4012 1.0046 1.0046 0.7630 0.7630 0.6366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 11140.88021857
-Hartree energ DENC = -16441.71892367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 20.68904951
PAW double counting = 14578.91995803 -14189.78562692
entropy T*S EENTRO = 0.01503391
eigenvalues EBANDS = -918.59796845
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -200.54709699 eV
energy without entropy = -200.56213090 energy(sigma->0) = -200.55210829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) :-0.3567348E-03 (-0.6561098E-03)
number of electron 144.0000048 magnetization
augmentation part -0.7112099 magnetization
Broyden mixing:
rms(total) = 0.98185E-02 rms(broyden)= 0.98053E-02
rms(prec ) = 0.11843E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2535
2.3419 2.3419 1.3016 1.0197 1.0197 0.9381 0.9381 0.6904 0.6904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 11140.88021857
-Hartree energ DENC = -16444.19053168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 20.70741835
PAW double counting = 14515.74431202 -14126.60234711
entropy T*S EENTRO = 0.01519784
eigenvalues EBANDS = -916.15288374
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -200.54745372 eV
energy without entropy = -200.56265157 energy(sigma->0) = -200.55251967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.1006015E-03 (-0.6262890E-04)
number of electron 144.0000048 magnetization
augmentation part -0.7097790 magnetization
Broyden mixing:
rms(total) = 0.50721E-02 rms(broyden)= 0.50662E-02
rms(prec ) = 0.70802E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3104
2.6387 2.5077 1.0731 1.0731 1.3711 1.1458 1.1458 0.7264 0.7264 0.6954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 11140.88021857
-Hartree energ DENC = -16445.73690452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 20.73034728
PAW double counting = 14501.01048640 -14111.86810649
entropy T*S EENTRO = 0.01534761
eigenvalues EBANDS = -914.63010521
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -200.54755432 eV
energy without entropy = -200.56290194 energy(sigma->0) = -200.55267020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.2771252E-03 (-0.5993714E-04)
number of electron 144.0000048 magnetization
augmentation part -0.7093359 magnetization
Broyden mixing:
rms(total) = 0.32068E-02 rms(broyden)= 0.31967E-02
rms(prec ) = 0.46450E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3221
2.7737 2.5799 1.8756 1.0562 1.0562 1.1337 0.9408 0.9408 0.7241 0.7241
0.7382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 11140.88021857
-Hartree energ DENC = -16447.79599426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 20.75192442
PAW double counting = 14489.74579862 -14100.60218335
entropy T*S EENTRO = 0.01549211
eigenvalues EBANDS = -912.59424960
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -200.54783145 eV
energy without entropy = -200.56332356 energy(sigma->0) = -200.55299549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.1899095E-03 (-0.8635580E-05)
number of electron 144.0000048 magnetization
augmentation part -0.7088235 magnetization
Broyden mixing:
rms(total) = 0.24279E-02 rms(broyden)= 0.24270E-02
rms(prec ) = 0.36314E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3709
3.1529 2.3609 2.1067 1.3539 1.1143 1.1143 1.0640 1.0640 0.9161 0.7276
0.7276 0.7482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 11140.88021857
-Hartree energ DENC = -16448.83717695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 20.75897419
PAW double counting = 14486.80075344 -14097.65774712
entropy T*S EENTRO = 0.01551754
eigenvalues EBANDS = -911.55972306
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -200.54802136 eV
energy without entropy = -200.56353890 energy(sigma->0) = -200.55319387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.3501214E-03 (-0.2325341E-04)
number of electron 144.0000048 magnetization
augmentation part -0.7086376 magnetization
Broyden mixing:
rms(total) = 0.29461E-02 rms(broyden)= 0.29445E-02
rms(prec ) = 0.35058E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3858
3.2535 2.5174 2.1387 2.1387 1.0420 1.0420 0.9485 0.9485 0.9096 0.9096
0.7193 0.7193 0.7283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 11140.88021857
-Hartree energ DENC = -16450.47919737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 20.76921162
PAW double counting = 14492.52503335 -14103.38185862
entropy T*S EENTRO = 0.01553208
eigenvalues EBANDS = -909.92847314
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -200.54837148 eV
energy without entropy = -200.56390356 energy(sigma->0) = -200.55354884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.1729923E-03 (-0.6379159E-05)
number of electron 144.0000048 magnetization
augmentation part -0.7089282 magnetization
Broyden mixing:
rms(total) = 0.13072E-02 rms(broyden)= 0.13065E-02
rms(prec ) = 0.17427E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4308
3.9302 2.5212 2.2539 1.9854 1.0751 1.0751 1.0059 1.0059 1.1435 0.7240
0.7240 0.7426 0.9226 0.9226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 11140.88021857
-Hartree energ DENC = -16451.29522151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 20.77213151
PAW double counting = 14499.04751501 -14109.90409592
entropy T*S EENTRO = 0.01549325
eigenvalues EBANDS = -909.11574740
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -200.54854447 eV
energy without entropy = -200.56403772 energy(sigma->0) = -200.55370889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.1206970E-03 (-0.1062828E-04)
number of electron 144.0000048 magnetization
augmentation part -0.7095502 magnetization
Broyden mixing:
rms(total) = 0.15695E-02 rms(broyden)= 0.15673E-02
rms(prec ) = 0.17829E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4696
4.5623 2.4061 2.4061 1.7980 1.7980 1.0253 1.0253 0.9872 0.9872 1.0815
0.7253 0.7253 0.8896 0.8896 0.7368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 11140.88021857
-Hartree energ DENC = -16451.93872190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 20.77671786
PAW double counting = 14500.01680351 -14110.87418077
entropy T*S EENTRO = 0.01546467
eigenvalues EBANDS = -908.47612913
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -200.54866517 eV
energy without entropy = -200.56412984 energy(sigma->0) = -200.55382006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.1193633E-03 (-0.1391107E-05)
number of electron 144.0000048 magnetization
augmentation part -0.7095698 magnetization
Broyden mixing:
rms(total) = 0.93064E-03 rms(broyden)= 0.93028E-03
rms(prec ) = 0.10769E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5431
5.4944 2.8575 2.2350 2.0483 1.6275 1.0358 1.0358 1.0134 1.0134 1.1676
1.1676 0.7246 0.7246 0.9028 0.9028 0.7384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 11140.88021857
-Hartree energ DENC = -16452.37817740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 20.77712144
PAW double counting = 14497.94110718 -14108.79839196
entropy T*S EENTRO = 0.01546146
eigenvalues EBANDS = -908.03728585
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -200.54878453 eV
energy without entropy = -200.56424599 energy(sigma->0) = -200.55393835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.9373107E-04 (-0.2619479E-05)
number of electron 144.0000048 magnetization
augmentation part -0.7093724 magnetization
Broyden mixing:
rms(total) = 0.57015E-03 rms(broyden)= 0.56914E-03
rms(prec ) = 0.66205E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5998
6.2377 2.8683 2.2395 2.1641 2.1641 1.0242 1.0242 1.2476 1.2476 1.0395
1.0395 0.7246 0.7246 0.9321 0.9321 0.7365 0.8512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 11140.88021857
-Hartree energ DENC = -16452.60265408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 20.77572399
PAW double counting = 14497.04816311 -14107.90520652
entropy T*S EENTRO = 0.01547202
eigenvalues EBANDS = -907.81175738
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -200.54887826 eV
energy without entropy = -200.56435028 energy(sigma->0) = -200.55403560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1019359E-03 (-0.6473746E-06)
number of electron 144.0000048 magnetization
augmentation part -0.7093090 magnetization
Broyden mixing:
rms(total) = 0.31049E-03 rms(broyden)= 0.30992E-03
rms(prec ) = 0.37273E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6619
7.2617 3.3081 2.4660 2.4660 1.8227 1.0251 1.0251 1.1794 1.1794 1.0370
1.0370 1.2015 0.7245 0.7245 0.7363 0.8991 0.8991 0.9219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 11140.88021857
-Hartree energ DENC = -16452.69445281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 20.77502135
PAW double counting = 14495.88008473 -14106.73714198
entropy T*S EENTRO = 0.01548233
eigenvalues EBANDS = -907.71935441
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -200.54898020 eV
energy without entropy = -200.56446253 energy(sigma->0) = -200.55414098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.4516731E-04 (-0.3636788E-06)
number of electron 144.0000048 magnetization
augmentation part -0.7092788 magnetization
Broyden mixing:
rms(total) = 0.26915E-03 rms(broyden)= 0.26902E-03
rms(prec ) = 0.30140E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6643
7.5667 3.3555 2.3057 2.3057 2.1019 1.3901 1.3901 1.0222 1.0222 1.0560
1.0560 1.1072 1.1072 0.7246 0.7246 0.8902 0.8902 0.7393 0.8659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 11140.88021857
-Hartree energ DENC = -16452.73707237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 20.77437079
PAW double counting = 14495.67596484 -14106.53284842
entropy T*S EENTRO = 0.01547741
eigenvalues EBANDS = -907.67629823
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -200.54902537 eV
energy without entropy = -200.56450278 energy(sigma->0) = -200.55418451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.4140256E-04 (-0.2603538E-06)
number of electron 144.0000048 magnetization
augmentation part -0.7092760 magnetization
Broyden mixing:
rms(total) = 0.15157E-03 rms(broyden)= 0.15144E-03
rms(prec ) = 0.17373E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7633
8.3210 4.1188 2.7340 2.4671 2.4671 1.5424 1.0221 1.0221 1.1367 1.1367
1.3793 1.0243 1.0243 0.7246 0.7246 1.0121 0.9159 0.9159 0.7386 0.8383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 11140.88021857
-Hartree energ DENC = -16452.74875835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 20.77443677
PAW double counting = 14496.42207148 -14107.27897598
entropy T*S EENTRO = 0.01547788
eigenvalues EBANDS = -907.66469917
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -200.54906677 eV
energy without entropy = -200.56454465 energy(sigma->0) = -200.55422606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2376754E-04 (-0.1399614E-06)
number of electron 144.0000048 magnetization
augmentation part -0.7093019 magnetization
Broyden mixing:
rms(total) = 0.12674E-03 rms(broyden)= 0.12665E-03
rms(prec ) = 0.13500E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7821
8.6399 4.6841 2.7440 2.4002 2.4002 1.9186 1.2490 1.2490 1.0284 1.0284
1.0356 1.0356 0.7246 0.7246 1.0069 1.0069 1.0187 1.0187 0.7387 0.8860
0.8860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 11140.88021857
-Hartree energ DENC = -16452.76105087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 20.77455406
PAW double counting = 14496.59117077 -14107.44811729
entropy T*S EENTRO = 0.01547511
eigenvalues EBANDS = -907.65250291
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -200.54909054 eV
energy without entropy = -200.56456565 energy(sigma->0) = -200.55424891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.3271285E-05 (-0.4506227E-07)
number of electron 144.0000048 magnetization
augmentation part -0.7093019 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 11140.88021857
-Hartree energ DENC = -16452.75927885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 20.77446900
PAW double counting = 14496.52180986 -14107.37874039
entropy T*S EENTRO = 0.01547535
eigenvalues EBANDS = -907.65420938
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -200.54909381 eV
energy without entropy = -200.56456915 energy(sigma->0) = -200.55425226
--------------------------------------------------------------------------------------------------------
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 -88.6368 2 -88.6720 3 -88.6498 4 -88.7019 5 -88.4338
6 -88.2458 7 -88.5148 8 -88.5599 9 -88.5655 10 -89.0295
11 -88.6557 12 -89.0382 13 -88.6157 14 -88.6062 15 -88.6493
16 -88.6606 17 -89.2210 18 -89.0058 19 -88.7395 20 -88.5966
21 -89.0195 22 -88.6881 23 -89.0355 24 -77.0517 25 -76.0983
26 -75.8678 27 -75.8915 28 -75.8624 29 -75.8683 30 -76.7371
31 -32.5971 32 -39.1976 33 -39.2337 34 -39.2009 35 -39.1813
36 -40.0668 37 -38.8963 38 -40.0226
E-fermi : 0.4912 XC(G=0): -5.5893 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.7351 2.00000
2 -20.6047 2.00000
3 -20.2746 2.00000
4 -20.0780 2.00000
5 -20.0662 2.00000
6 -19.5726 2.00000
7 -18.7645 2.00000
8 -11.3306 2.00000
9 -10.9520 2.00000
10 -10.4610 2.00000
11 -9.9856 2.00000
12 -9.4252 2.00000
13 -9.3027 2.00000
14 -9.1781 2.00000
15 -9.1050 2.00000
16 -8.8117 2.00000
17 -8.7811 2.00000
18 -8.6934 2.00000
19 -8.3491 2.00000
20 -8.1095 2.00000
21 -8.0380 2.00000
22 -8.0320 2.00000
23 -7.6481 2.00000
24 -7.4402 2.00000
25 -7.1594 2.00000
26 -7.0568 2.00000
27 -6.7664 2.00000
28 -6.4994 2.00000
29 -6.3627 2.00000
30 -6.1567 2.00000
31 -5.8912 2.00000
32 -5.5723 2.00000
33 -5.4021 2.00000
34 -5.2376 2.00000
35 -5.0782 2.00000
36 -4.9079 2.00000
37 -4.4716 2.00000
38 -4.2693 2.00000
39 -4.0190 2.00000
40 -3.9045 2.00000
41 -3.9002 2.00000
42 -3.8377 2.00000
43 -3.6967 2.00000
44 -3.6232 2.00000
45 -3.5266 2.00000
46 -3.4852 2.00000
47 -3.4751 2.00000
48 -3.3621 2.00000
49 -3.2972 2.00000
50 -3.0183 2.00000
51 -2.9801 2.00000
52 -2.9257 2.00000
53 -2.6014 2.00000
54 -2.5785 2.00000
55 -2.4715 2.00000
56 -2.2640 2.00000
57 -2.1442 2.00000
58 -2.1160 2.00000
59 -1.9322 2.00000
60 -1.8615 2.00000
61 -1.6426 2.00000
62 -1.4854 2.00000
63 -1.4209 2.00000
64 -1.3263 2.00000
65 -1.1810 2.00000
66 -0.9817 2.00000
67 -0.6522 2.00000
68 -0.4469 2.00000
69 -0.3777 2.00000
70 -0.0421 2.00106
71 0.2714 2.06519
72 0.3844 1.77650
73 1.2553 -0.00000
74 1.3809 -0.00000
75 1.4945 -0.00000
76 1.6279 -0.00000
77 1.7901 -0.00000
78 1.8250 -0.00000
79 1.8975 -0.00000
80 2.0716 -0.00000
81 2.1271 -0.00000
82 2.4048 -0.00000
83 2.6404 -0.00000
84 2.7799 -0.00000
85 2.9362 -0.00000
86 3.1387 -0.00000
87 3.1954 -0.00000
88 3.2875 -0.00000
89 3.3583 -0.00000
90 3.4000 -0.00000
91 3.4495 -0.00000
92 3.8198 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.7349 2.00000
2 -20.4492 2.00000
3 -20.4442 2.00000
4 -20.2746 2.00000
5 -19.7249 2.00000
6 -19.7020 2.00000
7 -18.7644 2.00000
8 -11.0949 2.00000
9 -10.6915 2.00000
10 -10.6018 2.00000
11 -10.1921 2.00000
12 -9.9628 2.00000
13 -9.7373 2.00000
14 -9.2676 2.00000
15 -9.1999 2.00000
16 -8.8589 2.00000
17 -8.6371 2.00000
18 -8.2831 2.00000
19 -8.2716 2.00000
20 -8.2554 2.00000
21 -7.9472 2.00000
22 -7.4725 2.00000
23 -7.4478 2.00000
24 -7.3418 2.00000
25 -7.1499 2.00000
26 -7.1127 2.00000
27 -6.7349 2.00000
28 -6.4059 2.00000
29 -6.3893 2.00000
30 -6.3134 2.00000
31 -6.0335 2.00000
32 -5.6416 2.00000
33 -5.3578 2.00000
34 -5.1380 2.00000
35 -4.4532 2.00000
36 -4.3573 2.00000
37 -4.2804 2.00000
38 -4.2691 2.00000
39 -4.2308 2.00000
40 -4.0221 2.00000
41 -3.7990 2.00000
42 -3.7809 2.00000
43 -3.7369 2.00000
44 -3.6892 2.00000
45 -3.6087 2.00000
46 -3.5458 2.00000
47 -3.4343 2.00000
48 -3.2702 2.00000
49 -3.2301 2.00000
50 -3.0139 2.00000
51 -2.9339 2.00000
52 -2.8224 2.00000
53 -2.7195 2.00000
54 -2.6593 2.00000
55 -2.6027 2.00000
56 -2.5202 2.00000
57 -2.2393 2.00000
58 -2.0969 2.00000
59 -2.0528 2.00000
60 -2.0271 2.00000
61 -1.9958 2.00000
62 -1.8574 2.00000
63 -1.6468 2.00000
64 -1.5076 2.00000
65 -1.2887 2.00000
66 -1.1913 2.00000
67 -1.1114 2.00000
68 -1.0816 2.00000
69 -0.9762 2.00000
70 -0.6645 2.00000
71 -0.2703 2.00000
72 0.2406 2.07067
73 1.2177 -0.00000
74 1.4042 -0.00000
75 1.6864 -0.00000
76 1.7417 -0.00000
77 2.1174 -0.00000
78 2.1956 -0.00000
79 2.3463 -0.00000
80 2.7454 -0.00000
81 2.8465 -0.00000
82 2.9657 -0.00000
83 3.2047 -0.00000
84 3.3019 -0.00000
85 3.3525 -0.00000
86 3.4125 -0.00000
87 3.5983 -0.00000
88 3.6037 -0.00000
89 3.7572 -0.00000
90 3.8087 -0.00000
91 4.0898 -0.00000
92 4.2071 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -22.7338 2.00000
2 -20.5736 2.00000
3 -20.2742 2.00000
4 -20.0761 2.00000
5 -20.0643 2.00000
6 -19.6155 2.00000
7 -18.7634 2.00000
8 -10.9348 2.00000
9 -10.6273 2.00000
10 -10.2029 2.00000
11 -9.8261 2.00000
12 -9.5107 2.00000
13 -9.3474 2.00000
14 -9.2624 2.00000
15 -9.1901 2.00000
16 -9.1029 2.00000
17 -9.0971 2.00000
18 -8.7738 2.00000
19 -8.7106 2.00000
20 -8.3645 2.00000
21 -8.2439 2.00000
22 -8.0307 2.00000
23 -7.9061 2.00000
24 -7.3702 2.00000
25 -7.2260 2.00000
26 -7.1763 2.00000
27 -6.8078 2.00000
28 -6.4628 2.00000
29 -6.3115 2.00000
30 -6.0021 2.00000
31 -5.7928 2.00000
32 -5.7467 2.00000
33 -5.6526 2.00000
34 -5.5724 2.00000
35 -5.1830 2.00000
36 -4.7259 2.00000
37 -4.6595 2.00000
38 -4.4506 2.00000
39 -4.4459 2.00000
40 -4.2443 2.00000
41 -4.0741 2.00000
42 -4.0115 2.00000
43 -3.7550 2.00000
44 -3.7122 2.00000
45 -3.6354 2.00000
46 -3.4176 2.00000
47 -3.4039 2.00000
48 -3.3196 2.00000
49 -3.1067 2.00000
50 -2.8073 2.00000
51 -2.7073 2.00000
52 -2.6695 2.00000
53 -2.5787 2.00000
54 -2.3467 2.00000
55 -2.0338 2.00000
56 -1.9114 2.00000
57 -1.8291 2.00000
58 -1.7194 2.00000
59 -1.6580 2.00000
60 -1.5611 2.00000
61 -1.3620 2.00000
62 -1.2227 2.00000
63 -1.1548 2.00000
64 -1.0257 2.00000
65 -0.9673 2.00000
66 -0.7490 2.00000
67 -0.6967 2.00000
68 -0.6312 2.00000
69 -0.4225 2.00000
70 -0.2412 2.00000
71 -0.2144 2.00001
72 0.3086 2.02714
73 1.3329 -0.00000
74 1.5671 -0.00000
75 2.0795 -0.00000
76 2.1789 -0.00000
77 2.2799 -0.00000
78 2.3361 -0.00000
79 2.3964 -0.00000
80 2.4974 -0.00000
81 2.6103 -0.00000
82 2.6766 -0.00000
83 2.7663 -0.00000
84 2.8286 -0.00000
85 3.0705 -0.00000
86 3.2278 -0.00000
87 3.3326 -0.00000
88 3.4435 -0.00000
89 3.5766 -0.00000
90 3.7759 -0.00000
91 3.8528 -0.00000
92 3.9026 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -22.7338 2.00000
2 -20.4253 2.00000
3 -20.4203 2.00000
4 -20.2741 2.00000
5 -19.7523 2.00000
6 -19.7297 2.00000
7 -18.7632 2.00000
8 -10.7795 2.00000
9 -10.3203 2.00000
10 -10.2192 2.00000
11 -10.0173 2.00000
12 -9.7228 2.00000
13 -9.5915 2.00000
14 -9.3263 2.00000
15 -9.1998 2.00000
16 -9.0003 2.00000
17 -8.9610 2.00000
18 -8.9087 2.00000
19 -8.8083 2.00000
20 -8.7002 2.00000
21 -8.3566 2.00000
22 -8.3273 2.00000
23 -7.9911 2.00000
24 -7.2585 2.00000
25 -7.1422 2.00000
26 -7.0957 2.00000
27 -6.6832 2.00000
28 -6.1240 2.00000
29 -5.8878 2.00000
30 -5.6905 2.00000
31 -5.5681 2.00000
32 -5.3566 2.00000
33 -5.3226 2.00000
34 -5.1910 2.00000
35 -4.8420 2.00000
36 -4.7405 2.00000
37 -4.3730 2.00000
38 -4.3305 2.00000
39 -4.2764 2.00000
40 -4.1125 2.00000
41 -4.0464 2.00000
42 -4.0351 2.00000
43 -3.9533 2.00000
44 -3.8901 2.00000
45 -3.7073 2.00000
46 -3.4836 2.00000
47 -3.3496 2.00000
48 -3.3019 2.00000
49 -3.2092 2.00000
50 -3.1196 2.00000
51 -3.0791 2.00000
52 -2.9323 2.00000
53 -2.7262 2.00000
54 -2.7145 2.00000
55 -2.5312 2.00000
56 -2.3297 2.00000
57 -2.2636 2.00000
58 -2.0983 2.00000
59 -1.9184 2.00000
60 -1.7512 2.00000
61 -1.5886 2.00000
62 -1.5176 2.00000
63 -1.3960 2.00000
64 -1.3466 2.00000
65 -1.1123 2.00000
66 -1.0247 2.00000
67 -0.8850 2.00000
68 -0.7501 2.00000
69 -0.6061 2.00000
70 -0.4123 2.00000
71 -0.2495 2.00000
72 0.3149 2.01613
73 1.4439 -0.00000
74 2.0937 -0.00000
75 2.2944 -0.00000
76 2.4477 -0.00000
77 2.5186 -0.00000
78 2.6344 -0.00000
79 2.7878 -0.00000
80 2.8374 -0.00000
81 2.9643 -0.00000
82 3.1030 -0.00000
83 3.1982 -0.00000
84 3.3141 -0.00000
85 3.4274 -0.00000
86 3.5738 -0.00000
87 3.7652 -0.00000
88 3.8060 -0.00000
89 3.9826 -0.00000
90 4.0440 -0.00000
91 4.1674 -0.00000
92 4.2423 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.051 26.584 0.001 0.001 0.000 0.001 0.002 0.000
26.584 37.099 0.001 0.001 0.000 0.002 0.002 0.000
0.001 0.001 4.275 -0.000 0.000 7.970 -0.001 0.000
0.001 0.001 -0.000 4.275 0.000 -0.001 7.970 0.000
0.000 0.000 0.000 0.000 4.274 0.000 0.000 7.970
0.001 0.002 7.970 -0.001 0.000 14.870 -0.001 0.000
0.002 0.002 -0.001 7.970 0.000 -0.001 14.870 0.000
0.000 0.000 0.000 0.000 7.970 0.000 0.000 14.870
total augmentation occupancy for first ion, spin component: 1
5.593 -2.098 0.016 0.034 -0.007 -0.005 -0.010 0.003
-2.098 0.901 -0.021 -0.035 0.004 0.005 0.008 -0.001
0.016 -0.021 2.998 0.011 -0.015 -0.673 -0.001 0.005
0.034 -0.035 0.011 2.915 -0.003 -0.001 -0.655 0.000
-0.007 0.004 -0.015 -0.003 2.908 0.005 0.000 -0.646
-0.005 0.005 -0.673 -0.001 0.005 0.160 -0.000 -0.002
-0.010 0.008 -0.001 -0.655 0.000 -0.000 0.155 -0.000
0.003 -0.001 0.005 0.000 -0.646 -0.002 -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 54.17790 54.17790 54.17790
Ewald 13818.80598-16393.25062 13715.31040 -91.63295 174.74947 -104.52407
Hartree 15273.51046-13938.82130 15118.06690 -37.76645 86.18078 -36.50682
E(xc) -534.07114 -534.20399 -533.66499 -0.25123 0.49562 -0.17117
Local -30901.72462 28524.79872-30632.13947 122.43208 -247.89403 136.30891
n-local 702.07973 697.89909 696.30946 1.42473 -1.13236 -4.49348
augment -88.19827 -86.77258 -86.55087 0.20081 -0.83595 0.64387
Kinetic 1676.88263 1693.29041 1672.02862 -1.70426 -9.29585 6.49787
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.4626783 17.1176230 3.5379351 -7.2972614 2.2676780 -2.2448913
in kB 2.2284115 26.0789449 5.3900951 -11.1174828 3.4548401 -3.4201242
external PRESSURE = 11.2324838 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
-----------------------------------------------------------------------------------------------
-.718E-01 0.972E+02 0.311E+01 0.323E-01 -.975E+02 -.342E+01 0.352E-01 0.298E+00 0.301E+00 -.756E-05 0.674E-04 -.267E-04
0.508E-01 0.147E+02 0.670E+00 -.304E+00 -.146E+02 -.579E+00 0.276E+00 -.129E+00 -.941E-01 0.516E-05 -.198E-04 0.175E-04
0.661E+00 0.968E+02 -.324E+01 -.556E+00 -.972E+02 0.348E+01 -.993E-01 0.377E+00 -.248E+00 -.217E-04 0.567E-04 0.376E-04
0.705E+00 0.146E+02 -.764E-01 -.519E+00 -.146E+02 0.184E+00 -.184E+00 0.348E-01 -.479E-01 -.481E-04 -.245E-04 -.358E-04
0.450E+02 -.330E+03 0.382E+02 -.432E+02 0.331E+03 -.357E+02 -.231E+01 -.108E+01 -.224E+01 0.512E-05 0.324E-04 -.119E-03
0.102E+02 -.323E+03 -.719E+02 -.957E+01 0.325E+03 0.647E+02 -.363E+01 -.424E+01 0.136E+02 0.252E-03 0.200E-04 0.919E-04
0.156E+02 -.164E+03 -.779E+01 -.148E+02 0.164E+03 0.727E+01 -.636E+00 -.115E+00 0.476E+00 -.200E-04 -.163E-03 0.439E-04
0.247E+01 -.155E+03 0.850E+01 -.277E+01 0.155E+03 -.708E+01 0.515E+00 0.241E+00 -.115E+01 0.874E-04 -.886E-04 -.182E-04
0.482E+01 -.711E+02 -.253E+01 -.476E+01 0.717E+02 0.209E+01 -.206E-01 -.652E+00 0.414E+00 0.890E-05 -.121E-03 0.106E-05
0.201E+01 0.193E+03 0.501E+02 -.201E+01 -.192E+03 -.517E+02 -.119E-01 -.149E+01 0.159E+01 -.101E-04 0.193E-03 -.393E-04
-.162E+00 -.685E+02 0.139E+01 -.120E+00 0.687E+02 -.116E+01 0.324E+00 -.233E+00 -.337E+00 -.231E-04 -.103E-03 -.166E-04
0.289E+01 0.193E+03 -.502E+02 -.288E+01 -.192E+03 0.519E+02 0.287E-04 -.148E+01 -.166E+01 -.534E-05 0.204E-03 0.597E-04
0.452E+00 0.952E+02 0.293E+01 -.357E+00 -.955E+02 -.328E+01 -.863E-01 0.214E+00 0.253E+00 0.846E-05 0.221E-04 -.193E-04
0.141E+00 0.142E+02 -.155E+01 0.190E+00 -.140E+02 0.136E+01 -.330E+00 -.267E+00 0.346E+00 -.280E-05 -.356E-04 0.168E-04
-.218E+00 0.940E+02 -.324E+01 0.160E+00 -.944E+02 0.342E+01 0.487E-01 0.363E+00 -.151E+00 0.166E-04 0.548E-04 0.446E-04
-.747E+00 0.117E+02 0.241E+01 0.479E+00 -.116E+02 -.177E+01 0.279E+00 -.354E-01 -.668E+00 0.429E-04 -.364E-04 -.495E-04
-.117E+02 -.249E+03 0.216E+02 0.142E+02 0.249E+03 -.229E+02 -.258E+01 -.362E+00 0.100E+01 -.277E-03 -.158E-04 0.185E-04
-.218E+02 -.131E+03 0.452E+02 0.209E+02 0.129E+03 -.450E+02 0.155E+01 0.202E+01 -.250E-01 0.117E-04 0.353E-03 0.210E-03
0.413E+01 -.193E+03 0.631E+01 -.341E+01 0.192E+03 -.534E+01 -.928E+00 0.470E+00 -.983E+00 -.131E-03 0.517E-04 -.238E-04
-.597E+01 -.713E+02 0.826E+00 0.598E+01 0.715E+02 -.105E+01 -.149E-01 -.206E+00 -.524E-01 -.369E-05 -.524E-04 0.382E-04
0.281E+01 0.190E+03 0.505E+02 -.282E+01 -.189E+03 -.520E+02 0.578E-02 -.137E+01 0.160E+01 0.489E-05 0.155E-03 -.216E-04
0.298E-01 -.839E+02 -.486E+01 0.173E+00 0.834E+02 0.399E+01 -.933E-01 0.508E+00 0.834E+00 0.996E-05 -.126E-03 -.226E-04
0.202E+01 0.190E+03 -.505E+02 -.201E+01 -.188E+03 0.522E+02 -.199E-01 -.120E+01 -.170E+01 -.219E-04 0.219E-03 0.621E-04
-.936E+02 -.301E+03 0.711E+02 0.993E+02 0.316E+03 -.906E+02 -.295E+01 -.277E+02 0.185E+02 -.406E-03 0.103E-02 0.545E-03
-.206E+02 -.651E+03 -.401E+02 0.448E+02 0.670E+03 0.531E+02 -.258E+02 -.180E+02 -.128E+02 -.210E-05 -.728E-03 0.946E-04
-.260E+02 0.624E+03 0.506E+02 0.492E+02 -.645E+03 -.574E+02 -.233E+02 0.215E+02 0.679E+01 -.102E-03 0.248E-03 0.896E-04
-.261E+02 0.621E+03 -.502E+02 0.498E+02 -.642E+03 0.568E+02 -.238E+02 0.208E+02 -.655E+01 -.155E-03 0.298E-03 -.867E-04
-.255E+02 0.617E+03 0.509E+02 0.491E+02 -.638E+03 -.575E+02 -.236E+02 0.205E+02 0.653E+01 -.674E-04 0.340E-03 0.425E-04
-.255E+02 0.616E+03 -.508E+02 0.488E+02 -.636E+03 0.572E+02 -.232E+02 0.208E+02 -.641E+01 -.206E-03 0.307E-03 -.115E-03
-.189E+02 -.749E+03 0.263E+02 0.284E+02 0.746E+03 -.492E+02 -.142E+02 0.150E+02 0.263E+02 -.197E-03 -.202E-02 -.567E-03
0.820E+02 -.289E+03 -.156E+02 -.825E+02 0.290E+03 0.135E+02 0.533E+01 0.299E+01 -.466E+01 0.584E-03 -.698E-04 -.248E-03
0.410E+02 0.107E+03 -.317E+02 -.463E+02 -.108E+03 0.364E+02 0.525E+01 0.634E+00 -.473E+01 -.295E-04 0.202E-04 0.202E-04
0.417E+02 0.108E+03 0.312E+02 -.471E+02 -.109E+03 -.359E+02 0.531E+01 0.783E+00 0.470E+01 -.521E-04 0.201E-04 -.440E-04
0.415E+02 0.108E+03 -.308E+02 -.468E+02 -.108E+03 0.355E+02 0.528E+01 0.789E+00 -.467E+01 -.179E-04 0.298E-04 0.846E-05
0.410E+02 0.107E+03 0.308E+02 -.462E+02 -.107E+03 -.355E+02 0.525E+01 0.716E+00 0.468E+01 -.556E-04 0.281E-04 -.465E-04
0.702E+02 -.128E+03 -.145E+01 -.757E+02 0.129E+03 0.111E+01 0.694E+01 -.232E+01 0.393E+00 -.649E-04 -.114E-03 0.347E-05
-.215E+02 -.172E+03 -.324E+02 0.227E+02 0.176E+03 0.347E+02 -.177E+01 -.467E+01 -.253E+01 -.163E-04 -.244E-03 -.587E-04
-.615E+00 -.280E+02 -.744E+02 0.372E+00 0.262E+02 0.782E+02 0.870E+00 0.160E+01 -.596E+01 0.698E-04 0.183E-03 -.308E-03
-----------------------------------------------------------------------------------------------
0.112E+03 -.451E+02 -.306E+02 0.132E-12 -.746E-13 -.426E-13 -.112E+03 0.451E+02 0.306E+02 -.837E-03 -.263E-04 -.421E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21693 6.26774 1.97249 -0.005119 0.007351 -0.003813
1.19902 8.21481 0.64317 0.021675 0.003978 -0.004655
3.12438 6.27414 3.38068 0.004789 0.012964 -0.017327
3.13090 8.22803 4.70257 0.000873 0.002611 0.058228
1.54085 14.10907 1.49776 -0.546813 0.133779 0.257416
2.66213 14.12361 3.98956 -2.974359 -2.400728 6.422372
1.19384 11.94028 0.67525 0.088081 0.116281 -0.042112
3.06829 11.94004 4.71959 0.217823 0.140581 0.262318
1.15968 10.09120 2.06233 0.037878 -0.078394 -0.024520
1.23974 4.28084 0.66167 -0.010026 -0.014612 0.000260
3.15398 10.11591 3.28647 0.040933 -0.005451 -0.105359
3.15200 4.28722 4.69378 0.013832 -0.005244 0.013481
5.04040 6.29498 1.98995 0.007980 -0.036457 -0.102821
5.04485 8.23999 0.64980 0.000448 -0.057949 0.160525
6.96534 6.30658 3.36543 -0.010565 -0.005422 0.021837
6.94336 8.25272 4.70789 0.010182 0.004445 -0.030532
0.35136 14.24123 3.56977 -0.027993 -0.978300 -0.301064
5.00100 12.18349 0.58748 0.660341 -0.490694 0.162950
7.01914 12.28048 4.66703 -0.212721 -0.079349 -0.012994
5.08735 10.21541 1.94723 -0.000120 -0.040591 -0.280943
5.06966 4.31297 0.65503 -0.006005 0.008451 0.061177
6.91813 10.23617 3.41892 0.108964 0.085251 -0.036815
6.98890 4.31780 4.69456 -0.010758 0.008457 -0.002755
4.87752 13.66390 1.65160 2.802729 -12.806133 -0.992049
7.38196 15.66897 4.04221 -1.611764 1.295178 0.260789
1.31063 2.96714 1.72572 0.006473 0.010355 -0.006067
3.23496 2.97980 3.62167 -0.001892 0.012857 0.005957
5.15105 3.00634 1.72865 -0.004364 -0.034385 -0.002249
7.05939 3.01621 3.61603 0.010303 -0.001499 0.005691
4.53590 15.11489 1.97840 -4.735934 12.250594 3.407020
3.14697 14.67929 2.48344 4.758483 4.079953 -6.742578
0.55564 2.90830 2.38668 -0.006443 -0.000423 0.001223
2.47527 2.90035 2.96965 -0.007808 -0.003299 -0.006408
4.39057 2.92535 2.38092 0.011410 0.003547 -0.012864
6.30076 2.94503 2.95969 -0.005416 0.003847 -0.008766
6.42301 15.95388 3.96933 1.382402 -0.606754 0.047867
4.83498 15.98481 2.48722 -0.633090 -0.286287 -0.222140
4.71883 13.36652 2.64598 0.625591 -0.248507 -2.190282
-----------------------------------------------------------------------------------
total drift: 0.033865 0.014701 0.043072
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -200.5490938083 eV
energy without entropy= -200.5645691535 energy(sigma->0) = -200.55425226
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 1) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.4328182E+02 (-0.3065212E+03)
number of electron 143.9999986 magnetization
augmentation part -0.4720167 magnetization
free energy = -0.157267274002E+03 energy without entropy= -0.157281655743E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
eigenvalue-minimisations : 892
total energy-change (2. order) :-0.4484872E+02 (-0.4710092E+02)
number of electron 143.9999985 magnetization
augmentation part 0.0416209 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6448
0.6448
free energy = -0.202115991965E+03 energy without entropy= -0.202132186747E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.3568987E+01 (-0.2398249E+01)
number of electron 143.9999986 magnetization
augmentation part -0.0381527 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1751
1.1751 1.1751
free energy = -0.198547005049E+03 energy without entropy= -0.198550830529E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.1718349E+01 (-0.2519734E+01)
number of electron 143.9999989 magnetization
augmentation part -0.4407038 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9720
1.0776 1.0776 0.7607
free energy = -0.196828656271E+03 energy without entropy= -0.196832591164E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) : 0.2608912E+00 (-0.1961298E+00)
number of electron 143.9999988 magnetization
augmentation part -0.4463754 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9210
1.0579 1.0579 0.7840 0.7840
free energy = -0.196567765050E+03 energy without entropy= -0.196570427926E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.1767455E-01 (-0.1180763E+00)
number of electron 143.9999988 magnetization
augmentation part -0.3615131 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1329
1.4717 1.4717 0.8368 0.9422 0.9422
free energy = -0.196585439596E+03 energy without entropy= -0.196588001543E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.5643023E-02 (-0.2214118E-01)
number of electron 143.9999988 magnetization
augmentation part -0.3805128 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2114
2.3901 1.0814 1.0814 0.9706 0.8725 0.8725
free energy = -0.196579796572E+03 energy without entropy= -0.196582440935E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.7931386E-02 (-0.2631618E-02)
number of electron 143.9999988 magnetization
augmentation part -0.3786122 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1843
2.4038 0.8447 0.8447 1.1917 1.1917 1.0123 0.8013
free energy = -0.196571865186E+03 energy without entropy= -0.196574431970E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1179179E-02 (-0.2478146E-02)
number of electron 143.9999988 magnetization
augmentation part -0.3665475 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1439
2.4457 1.2149 1.2149 0.8731 0.8731 0.9563 0.7864 0.7864
free energy = -0.196570686007E+03 energy without entropy= -0.196573237308E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.5067885E-03 (-0.3983526E-03)
number of electron 143.9999988 magnetization
augmentation part -0.3632659 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2680
2.5377 1.6456 1.6456 0.8318 0.8318 1.0642 1.0642 1.0018 0.7889
free energy = -0.196571192795E+03 energy without entropy= -0.196573741549E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.7994573E-03 (-0.2021021E-03)
number of electron 143.9999988 magnetization
augmentation part -0.3606484 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2472
2.6334 1.7961 1.7961 0.8427 0.8427 0.9949 0.9949 1.0009 0.7851 0.7851
free energy = -0.196571992253E+03 energy without entropy= -0.196574532868E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) : 0.6078769E-03 (-0.9818996E-04)
number of electron 143.9999988 magnetization
augmentation part -0.3620957 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2034
2.6328 1.8609 1.5580 0.8632 0.8632 1.0296 1.0296 1.0725 0.8350 0.7462
0.7462
free energy = -0.196571384376E+03 energy without entropy= -0.196573927083E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 13) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.5146857E-04 (-0.4797475E-04)
number of electron 143.9999988 magnetization
augmentation part -0.3638168 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2105
2.6781 2.1903 1.1712 1.1712 0.8519 0.8519 1.1434 1.1434 0.8638 0.8638
0.7988 0.7988
free energy = -0.196571332907E+03 energy without entropy= -0.196573875854E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 14) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.1460115E-04 (-0.9565875E-05)
number of electron 143.9999988 magnetization
augmentation part -0.3645596 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2871
2.7337 2.2741 1.7940 1.7940 0.8516 0.8516 1.0811 1.0811 0.9835 0.9835
0.8308 0.7368 0.7368
free energy = -0.196571347508E+03 energy without entropy= -0.196573890461E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 15) ---------------------------------------
eigenvalue-minimisations : 836
total energy-change (2. order) :-0.5230994E-04 (-0.1441357E-04)
number of electron 143.9999988 magnetization
augmentation part -0.3654591 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3284
3.2819 2.5007 1.8001 1.8001 0.8534 0.8534 1.1228 1.1228 1.0141 1.0141
0.9411 0.8156 0.7391 0.7391
free energy = -0.196571399818E+03 energy without entropy= -0.196573942815E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 16) ---------------------------------------
eigenvalue-minimisations : 828
total energy-change (2. order) :-0.5964023E-04 (-0.6155986E-05)
number of electron 143.9999988 magnetization
augmentation part -0.3660696 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3230
3.3569 2.4281 1.8329 1.5916 1.5916 0.8528 0.8528 1.0916 1.0916 1.0590
1.0590 0.7771 0.7771 0.7927 0.6905
free energy = -0.196571459458E+03 energy without entropy= -0.196574002428E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 17) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.2616904E-04 (-0.2979228E-06)
number of electron 143.9999988 magnetization
augmentation part -0.3661453 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3844
3.6628 2.3878 2.3878 1.8898 1.8898 0.8532 0.8532 1.0897 1.0897 1.0012
1.0012 0.8415 0.8548 0.8548 0.7467 0.7467
free energy = -0.196571485627E+03 energy without entropy= -0.196574028604E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 18) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3055483E-04 (-0.1083180E-05)
number of electron 143.9999988 magnetization
augmentation part -0.3659722 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4026
4.1252 2.4973 2.4973 1.7845 1.7845 1.1983 1.1983 0.8538 0.8538 1.0803
1.0803 0.8879 0.8879 0.8496 0.7885 0.7383 0.7383
free energy = -0.196571516182E+03 energy without entropy= -0.196574058813E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 19) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.1506188E-04 (-0.4969824E-06)
number of electron 143.9999988 magnetization
augmentation part -0.3658436 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3957
4.0956 2.7312 2.2129 1.8104 1.8104 1.4937 0.8536 0.8536 1.0964 1.0964
0.9451 0.9451 1.0373 1.0373 0.7385 0.7385 0.8135 0.8135
free energy = -0.196571531244E+03 energy without entropy= -0.196574073818E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.7932800E-05 (-0.1562598E-06)
number of electron 143.9999988 magnetization
augmentation part -0.3658436 magnetization
free energy = -0.196571539177E+03 energy without entropy= -0.196574081782E+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 -88.4321 2 -88.4797 3 -88.4278 4 -88.5000 5 -88.7300
6 -88.2881 7 -88.4940 8 -88.1609 9 -88.3756 10 -88.8300
11 -88.4943 12 -88.8307 13 -88.3941 14 -88.3658 15 -88.4472
16 -88.4563 17 -89.3143 18 -89.0117 19 -88.6502 20 -88.2796
21 -88.8143 22 -88.5248 23 -88.8378 24 -77.5845 25 -75.9475
26 -75.6908 27 -75.6985 28 -75.6807 29 -75.6877 30 -79.1160
31 -34.0626 32 -39.0137 33 -39.0412 34 -39.0308 35 -38.9916
36 -43.0341 37 -55.6087 38 -41.0455
E-fermi : 0.7423 XC(G=0): -5.5748 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3457 2.00000
2 -22.3542 2.00000
3 -20.8344 2.00000
4 -20.4219 2.00000
5 -19.8903 2.00000
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70 -0.0683 2.00000
71 0.1696 2.00039
72 0.5760 1.99536
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92 3.7995 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.3455 2.00000
2 -22.3540 2.00000
3 -20.8343 2.00000
4 -20.2660 2.00000
5 -20.2618 2.00000
6 -19.5400 2.00000
7 -19.5219 2.00000
8 -14.0301 2.00000
9 -11.4924 2.00000
10 -10.9152 2.00000
11 -10.4174 2.00000
12 -10.3504 2.00000
13 -9.7503 2.00000
14 -9.6996 2.00000
15 -9.1517 2.00000
16 -8.9201 2.00000
17 -8.5427 2.00000
18 -8.0852 2.00000
19 -8.0708 2.00000
20 -8.0161 2.00000
21 -7.6777 2.00000
22 -7.3660 2.00000
23 -7.2881 2.00000
24 -7.0356 2.00000
25 -7.0261 2.00000
26 -6.7078 2.00000
27 -6.5828 2.00000
28 -6.4973 2.00000
29 -6.2833 2.00000
30 -6.2062 2.00000
31 -6.1834 2.00000
32 -6.0935 2.00000
33 -5.7671 2.00000
34 -5.6928 2.00000
35 -5.2981 2.00000
36 -5.0040 2.00000
37 -4.9612 2.00000
38 -4.2455 2.00000
39 -4.0956 2.00000
40 -4.0846 2.00000
41 -4.0041 2.00000
42 -3.8796 2.00000
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52 -2.7721 2.00000
53 -2.6617 2.00000
54 -2.5547 2.00000
55 -2.5168 2.00000
56 -2.3469 2.00000
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60 -1.8444 2.00000
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62 -1.7608 2.00000
63 -1.6906 2.00000
64 -1.5301 2.00000
65 -1.2398 2.00000
66 -1.1086 2.00000
67 -0.9686 2.00000
68 -0.9051 2.00000
69 -0.8443 2.00000
70 -0.5289 2.00000
71 -0.3139 2.00000
72 0.1557 2.00027
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k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -25.3453 2.00000
2 -22.3526 2.00000
3 -20.8341 2.00000
4 -20.3908 2.00000
5 -19.8884 2.00000
6 -19.8865 2.00000
7 -19.4331 2.00000
8 -14.0291 2.00000
9 -11.5760 2.00000
10 -10.6379 2.00000
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12 -9.7547 2.00000
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14 -9.1726 2.00000
15 -9.0921 2.00000
16 -8.9452 2.00000
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18 -8.6822 2.00000
19 -8.4834 2.00000
20 -8.2563 2.00000
21 -8.0658 2.00000
22 -7.9447 2.00000
23 -7.5649 2.00000
24 -7.2006 2.00000
25 -7.0403 2.00000
26 -6.8995 2.00000
27 -6.7746 2.00000
28 -6.4801 2.00000
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30 -6.2573 2.00000
31 -6.1599 2.00000
32 -5.8862 2.00000
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46 -3.5209 2.00000
47 -3.3625 2.00000
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51 -2.6386 2.00000
52 -2.5645 2.00000
53 -2.4877 2.00000
54 -2.3352 2.00000
55 -2.1416 2.00000
56 -1.9640 2.00000
57 -1.7717 2.00000
58 -1.6097 2.00000
59 -1.5005 2.00000
60 -1.4560 2.00000
61 -1.3596 2.00000
62 -1.1366 2.00000
63 -1.0282 2.00000
64 -0.9173 2.00000
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66 -0.6459 2.00000
67 -0.5883 2.00000
68 -0.4395 2.00000
69 -0.3658 2.00000
70 -0.2197 2.00000
71 -0.0091 2.00000
72 0.1434 2.00019
73 1.4224 -0.00002
74 1.8094 -0.00000
75 2.2019 -0.00000
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77 2.4137 -0.00000
78 2.4962 -0.00000
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80 2.6963 -0.00000
81 2.8344 -0.00000
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88 3.6088 -0.00000
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92 4.0444 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -25.3452 2.00000
2 -22.3524 2.00000
3 -20.8339 2.00000
4 -20.2422 2.00000
5 -20.2378 2.00000
6 -19.5675 2.00000
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27 -6.7565 2.00000
28 -6.3942 2.00000
29 -6.2959 2.00000
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31 -5.7045 2.00000
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33 -5.3903 2.00000
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57 -2.2041 2.00000
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68 -0.6555 2.00000
69 -0.4463 2.00000
70 -0.3656 2.00000
71 -0.2083 2.00000
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88 3.8734 -0.00000
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91 4.3502 -0.00000
92 4.4075 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 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 26.549 0.001 0.001 0.000 0.002 0.001 0.000
26.549 37.051 0.001 0.001 0.000 0.002 0.001 0.000
0.001 0.001 4.271 -0.000 0.000 7.963 -0.001 0.000
0.001 0.001 -0.000 4.271 0.000 -0.001 7.963 0.000
0.000 0.000 0.000 0.000 4.271 0.000 0.000 7.963
0.002 0.002 7.963 -0.001 0.000 14.857 -0.001 0.000
0.001 0.001 -0.001 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
5.588 -2.096 0.018 0.032 -0.007 -0.006 -0.009 0.002
-2.096 0.899 -0.023 -0.032 0.004 0.006 0.007 -0.001
0.018 -0.023 2.993 0.012 -0.014 -0.673 -0.001 0.005
0.032 -0.032 0.012 2.912 -0.002 -0.001 -0.654 0.000
-0.007 0.004 -0.014 -0.002 2.912 0.005 0.000 -0.646
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0.002 -0.001 0.005 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 54.17790 54.17790 54.17790
Ewald 13713.05533-16297.66617 13597.25563 14.60853 208.44466 32.03939
Hartree 15129.52971-13818.92408 14989.73078 -22.02215 57.21526 10.23428
E(xc) -537.31968 -538.61429 -537.08984 0.19147 0.00600 -0.05249
Local -30610.26098 28295.65083-30374.53604 24.73736 -228.48407 -20.14608
n-local 688.45953 692.97899 689.26380 -1.61361 7.50122 -2.61554
augment -87.42806 -82.74502 -84.42657 -0.74684 -1.89589 -1.00320
Kinetic 1682.48601 1716.79812 1683.19079 -5.52634 -23.14751 -0.14220
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 32.6997520 21.6562756 17.5664513 9.6284236 19.6396664 18.3141607
in kB 49.8185427 32.9936475 26.7627414 14.6690420 29.9213143 27.9018874
external PRESSURE = 36.5249772 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
-----------------------------------------------------------------------------------------------
-.431E-01 0.970E+02 0.315E+01 0.270E-01 -.973E+02 -.336E+01 0.216E-01 0.333E+00 0.246E+00 -.121E-04 0.382E-04 0.222E-04
-.426E-01 0.140E+02 0.674E+00 -.218E+00 -.140E+02 -.773E+00 0.253E+00 -.224E-01 0.297E-01 -.108E-04 -.812E-04 -.106E-04
0.713E+00 0.966E+02 -.333E+01 -.616E+00 -.970E+02 0.356E+01 -.766E-01 0.351E+00 -.255E+00 -.473E-05 0.446E-04 -.747E-05
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0.302E+02 -.334E+03 0.189E+02 -.311E+02 0.334E+03 -.186E+02 0.199E+01 0.522E+00 -.349E+00 -.711E-04 0.379E-03 -.326E-03
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0.285E+01 0.193E+03 -.502E+02 -.286E+01 -.192E+03 0.519E+02 0.145E-01 -.145E+01 -.166E+01 0.103E-04 0.135E-03 -.118E-04
0.428E+00 0.956E+02 0.257E+01 -.372E+00 -.958E+02 -.295E+01 -.641E-01 0.134E+00 0.380E+00 0.144E-04 0.171E-04 0.290E-05
0.286E+00 0.156E+02 -.802E+00 0.803E-01 -.152E+02 0.675E+00 -.336E+00 -.454E+00 0.210E+00 0.114E-04 -.235E-03 -.111E-05
-.294E+00 0.940E+02 -.333E+01 0.228E+00 -.943E+02 0.343E+01 0.503E-01 0.399E+00 -.142E+00 0.517E-05 0.335E-04 -.183E-04
-.121E+01 0.115E+02 0.274E+01 0.910E+00 -.115E+02 -.200E+01 0.252E+00 0.584E-01 -.689E+00 0.595E-04 -.107E-03 -.395E-04
-.318E+01 -.271E+03 0.232E+02 0.759E+01 0.267E+03 -.232E+02 -.538E+01 0.481E+01 0.721E+00 0.148E-03 0.106E-03 0.607E-04
-.159E+02 -.947E+02 0.132E+03 0.144E+02 0.963E+02 -.125E+03 0.199E+01 -.153E+02 -.210E+02 0.120E-03 0.238E-03 0.327E-03
0.417E+00 -.202E+03 0.105E+02 -.777E+00 0.201E+03 -.880E+01 0.319E+00 0.816E+00 -.197E+01 0.219E-03 -.122E-03 0.648E-04
-.483E+01 -.615E+02 -.368E+01 0.484E+01 0.626E+02 0.235E+01 0.101E+00 -.206E+01 0.112E+01 0.572E-04 -.220E-03 0.727E-04
0.276E+01 0.190E+03 0.505E+02 -.279E+01 -.189E+03 -.521E+02 0.289E-01 -.145E+01 0.155E+01 0.273E-04 -.119E-04 0.141E-03
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-.439E+02 -.419E+03 -.343E+02 0.528E+02 0.445E+03 0.460E+02 -.969E+01 -.107E+02 0.525E+01 0.623E-03 0.132E-02 0.283E-03
-.417E+02 -.625E+03 -.363E+02 0.862E+02 0.636E+03 0.503E+02 -.335E+02 -.150E+02 -.135E+02 0.848E-03 0.230E-02 0.254E-03
-.259E+02 0.624E+03 0.505E+02 0.492E+02 -.645E+03 -.572E+02 -.233E+02 0.214E+02 0.675E+01 0.271E-04 0.529E-03 -.232E-04
-.260E+02 0.621E+03 -.501E+02 0.497E+02 -.641E+03 0.566E+02 -.238E+02 0.206E+02 -.652E+01 0.553E-04 0.529E-03 0.338E-04
-.257E+02 0.618E+03 0.510E+02 0.493E+02 -.639E+03 -.577E+02 -.236E+02 0.206E+02 0.663E+01 0.130E-03 0.503E-03 -.119E-03
-.255E+02 0.616E+03 -.508E+02 0.487E+02 -.636E+03 0.572E+02 -.232E+02 0.207E+02 -.643E+01 -.583E-04 0.547E-03 -.201E-04
-.658E+01 -.661E+03 0.548E+02 -.448E+02 0.646E+03 -.112E+03 0.885E+01 -.695E+01 0.256E+02 -.404E-03 0.206E-02 -.417E-03
0.105E+03 -.210E+03 0.264E+01 -.113E+03 0.204E+03 -.105E+01 0.375E+01 0.306E+01 0.264E+00 0.636E-03 0.124E-02 -.265E-03
0.409E+02 0.107E+03 -.316E+02 -.462E+02 -.108E+03 0.363E+02 0.523E+01 0.634E+00 -.472E+01 0.314E-04 0.104E-03 -.306E-04
0.417E+02 0.108E+03 0.312E+02 -.469E+02 -.109E+03 -.358E+02 0.529E+01 0.784E+00 0.469E+01 0.704E-05 0.999E-04 -.106E-05
0.416E+02 0.108E+03 -.310E+02 -.470E+02 -.108E+03 0.357E+02 0.531E+01 0.777E+00 -.470E+01 0.140E-03 0.102E-03 -.116E-03
0.409E+02 0.106E+03 0.307E+02 -.461E+02 -.107E+03 -.353E+02 0.522E+01 0.710E+00 0.466E+01 0.225E-04 0.101E-03 0.724E-05
0.900E+02 -.124E+03 0.308E+01 -.113E+03 0.130E+03 -.518E+01 0.126E+02 -.333E+01 0.110E+01 -.389E-03 0.514E-03 -.221E-04
-.922E+02 -.155E+03 -.585E+02 0.155E+03 0.189E+03 0.100E+03 -.179E+02 -.975E+01 -.116E+02 -.449E-03 0.196E-03 -.312E-03
0.110E+02 -.820E+02 -.728E+02 -.122E+02 0.832E+02 0.774E+02 0.167E+01 -.206E+01 -.634E+01 0.125E-03 -.110E-04 -.260E-03
-----------------------------------------------------------------------------------------------
0.107E+03 -.252E+02 0.207E+02 0.284E-13 -.185E-12 -.426E-13 -.107E+03 0.253E+02 -.207E+02 0.130E-02 0.981E-02 -.371E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21668 6.26810 1.97231 0.004217 0.006987 0.036076
1.20007 8.21500 0.64294 -0.008988 -0.017375 -0.071111
3.12461 6.27477 3.37984 0.019066 -0.003069 -0.027663
3.13094 8.22816 4.70538 0.054809 0.008279 0.014915
1.51447 14.11552 1.51017 1.102697 0.536504 -0.064028
2.51864 14.00780 4.29939 0.208950 2.552412 -1.490200
1.19809 11.94589 0.67322 0.192021 -0.098641 0.168720
3.07880 11.94682 4.73225 0.379517 -1.726282 0.201437
1.16151 10.08741 2.06115 -0.037829 0.011473 0.078699
1.23926 4.28013 0.66168 0.007407 0.024347 -0.047681
3.15596 10.11565 3.28138 -0.001277 0.071887 -0.005832
3.15266 4.28697 4.69443 0.000932 0.032028 0.026577
5.04078 6.29323 1.98499 -0.008897 -0.053411 -0.002437
5.04487 8.23719 0.65755 0.029047 -0.114873 0.081584
6.96483 6.30631 3.36648 -0.017197 0.007929 -0.041852
6.94385 8.25294 4.70641 -0.045592 0.035192 0.048716
0.35001 14.19403 3.55525 -0.967805 1.248676 0.686848
5.03286 12.15981 0.59534 0.506725 -13.700530 -14.673701
7.00888 12.27666 4.66640 -0.041600 -0.185548 -0.262087
5.08735 10.21345 1.93367 0.102288 -0.904907 -0.205844
5.06938 4.31338 0.65799 -0.002240 0.001465 -0.013594
6.92339 10.24029 3.41714 0.017073 -0.106540 -0.092346
6.98838 4.31821 4.69443 -0.016343 0.008560 0.035573
5.01273 13.04609 1.60374 -0.729038 14.942404 16.983170
7.30420 15.73145 4.05479 11.066563 -3.718699 0.573299
1.31094 2.96764 1.72543 -0.021257 -0.025061 0.035758
3.23487 2.98042 3.62196 -0.016686 -0.027070 -0.024931
5.15084 3.00468 1.72854 0.024557 -0.053143 -0.005298
7.05989 3.01614 3.61630 -0.018148 -0.016784 -0.032486
4.30743 15.70589 2.14276 -42.571357 -21.528163 -31.422178
3.37653 14.87611 2.15816 -4.454594 -2.565341 1.859564
0.55533 2.90827 2.38674 0.011691 0.006283 -0.010907
2.47489 2.90019 2.96934 0.014353 0.011701 0.012309
4.39112 2.92552 2.38030 -0.014974 0.002729 0.014368
6.30050 2.94522 2.95927 0.016838 0.009292 0.010304
6.48970 15.92461 3.97164 -10.212806 2.162305 -0.999907
4.80444 15.97100 2.47651 44.931470 24.019947 30.385138
4.74901 13.35453 2.54031 0.496407 -0.854965 -1.758974
-----------------------------------------------------------------------------------
total drift: 0.048711 0.018004 0.067699
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -196.5715391770 eV
energy without entropy= -196.5740817823 energy(sigma->0) = -196.57238671
d Force =-0.9379659E-02[-0.247E+02, 0.247E+02] d Energy =-0.3977555E+01 0.397E+01
d Force = 0.1755522E+03[ 0.759E+02, 0.275E+03] d Ewald = 0.1282208E+03 0.473E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: 3.977555 1 .order 0.009380 -24.723814 24.742573
(g-gl).g = 0.247E+02 g.g = 0.247E+02 gl.gl = 0.000E+00
g(Force) = 0.247E+02 g(Stress)= 0.000E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.38576 (harmonic = 0.49981) maximal distance =0.22798596
next E = -205.090053 (d E = -4.54096)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1586478E+01 (-0.1563085E+03)
number of electron 144.0000033 magnetization
augmentation part -0.5597575 magnetization
free energy = -0.194985053419E+03 energy without entropy= -0.194987218767E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.1274020E+02 (-0.1612424E+02)
number of electron 144.0000022 magnetization
augmentation part -0.3087665 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6079
0.6079
free energy = -0.207725254075E+03 energy without entropy= -0.207727582038E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.1673626E+01 (-0.5967982E+00)
number of electron 144.0000022 magnetization
augmentation part -0.3381570 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0808
1.0808 1.0808
free energy = -0.206051627691E+03 energy without entropy= -0.206053597309E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
eigenvalue-minimisations : 852
total energy-change (2. order) : 0.5764471E+00 (-0.8833380E+00)
number of electron 144.0000026 magnetization
augmentation part -0.5657842 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0204
1.3447 0.8582 0.8582
free energy = -0.205475180555E+03 energy without entropy= -0.205477235446E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.3873288E-01 (-0.1358668E+00)
number of electron 144.0000026 magnetization
augmentation part -0.5931175 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0621
0.9143 0.9143 1.2098 1.2098
free energy = -0.205513913431E+03 energy without entropy= -0.205515948046E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.5937652E-01 (-0.3654624E-01)
number of electron 144.0000025 magnetization
augmentation part -0.5478995 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2906
2.1800 1.4155 0.9203 0.9686 0.9686
free energy = -0.205454536909E+03 energy without entropy= -0.205456560275E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.4165264E-02 (-0.1217768E-01)
number of electron 144.0000025 magnetization
augmentation part -0.5302581 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2813
2.5135 1.1434 1.0539 1.0539 0.9616 0.9616
free energy = -0.205458702173E+03 energy without entropy= -0.205460719457E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.5078524E-03 (-0.9567373E-03)
number of electron 144.0000025 magnetization
augmentation part -0.5232697 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2394
2.4314 1.0405 1.0405 1.2080 1.0666 1.0666 0.8224
free energy = -0.205458194321E+03 energy without entropy= -0.205460217081E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1085522E-02 (-0.6488776E-03)
number of electron 144.0000025 magnetization
augmentation part -0.5251518 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1757
2.4698 1.0716 1.0716 1.2189 1.0238 1.0238 0.7631 0.7631
free energy = -0.205457108799E+03 energy without entropy= -0.205459132201E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 10) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.1132210E-04 (-0.7574909E-04)
number of electron 144.0000025 magnetization
augmentation part -0.5270732 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2363
2.4912 1.1523 1.1523 0.9657 0.9657 1.3495 1.2471 1.0329 0.7702
free energy = -0.205457120121E+03 energy without entropy= -0.205459143362E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 11) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) : 0.1238680E-03 (-0.9785241E-04)
number of electron 144.0000025 magnetization
augmentation part -0.5299687 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2123
2.6339 1.8485 1.0445 1.0445 1.2739 0.9507 0.9507 0.8392 0.7685 0.7685
free energy = -0.205456996253E+03 energy without entropy= -0.205459020261E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 12) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.5482668E-04 (-0.4441405E-04)
number of electron 144.0000025 magnetization
augmentation part -0.5316152 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2098
2.5237 1.9742 1.0637 1.0637 0.9196 0.9196 1.0449 1.0449 1.1368 0.8766
0.7406
free energy = -0.205457051080E+03 energy without entropy= -0.205459075077E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 13) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.2189039E-04 (-0.7815988E-05)
number of electron 144.0000025 magnetization
augmentation part -0.5313339 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2018
2.7209 1.9307 1.1236 1.1236 0.9354 0.9354 1.1709 1.0635 1.0635 0.8352
0.7596 0.7596
free energy = -0.205457072970E+03 energy without entropy= -0.205459097000E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 14) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.2427592E-04 (-0.1079923E-05)
number of electron 144.0000025 magnetization
augmentation part -0.5312316 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2330
2.6287 2.0000 1.4232 1.4232 0.9438 0.9438 1.0056 1.0056 0.9861 0.9861
1.0334 0.8248 0.8248
free energy = -0.205457097246E+03 energy without entropy= -0.205459121248E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 15) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.3724134E-04 (-0.3447360E-05)
number of electron 144.0000025 magnetization
augmentation part -0.5308065 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2208
2.6827 2.0001 1.4733 1.4733 1.0236 1.0236 1.1338 1.0047 1.0047 0.8813
0.8813 0.9492 0.7800 0.7800
free energy = -0.205457134487E+03 energy without entropy= -0.205459158384E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 16) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2338423E-04 (-0.9325537E-06)
number of electron 144.0000025 magnetization
augmentation part -0.5307791 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2879
3.0153 2.4428 1.6421 1.4033 1.4033 0.9759 0.9759 0.9433 0.9433 1.0021
1.0021 1.0140 0.9568 0.7991 0.7991
free energy = -0.205457157871E+03 energy without entropy= -0.205459181746E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 17) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.4264073E-04 (-0.5215059E-06)
number of electron 144.0000025 magnetization
augmentation part -0.5308438 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2998
3.4349 2.5693 1.7367 1.3881 1.3881 1.0385 1.0385 1.0284 1.0284 0.8919
0.8919 1.0606 0.9811 0.7591 0.7591 0.8022
free energy = -0.205457200512E+03 energy without entropy= -0.205459224436E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 18) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1538536E-04 (-0.2596886E-06)
number of electron 144.0000025 magnetization
augmentation part -0.5308385 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3821
4.0517 2.6795 1.7206 1.7206 1.2484 1.2484 1.3559 1.0206 1.0206 0.9069
0.9069 1.0150 1.0150 1.1152 0.9007 0.7853 0.7853
free energy = -0.205457215898E+03 energy without entropy= -0.205459239856E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 19) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2128145E-04 (-0.4186482E-06)
number of electron 144.0000025 magnetization
augmentation part -0.5308595 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4629
5.6937 2.6833 2.3392 1.5393 1.1922 1.1922 1.1821 1.1821 1.0443 1.0443
0.8952 0.8952 1.0173 1.0173 0.9856 0.8340 0.7974 0.7974
free energy = -0.205457237179E+03 energy without entropy= -0.205459261166E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.6594726E-05 (-0.7933272E-07)
number of electron 144.0000025 magnetization
augmentation part -0.5308595 magnetization
free energy = -0.205457243774E+03 energy without entropy= -0.205459267760E+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 -88.5608 2 -88.6034 3 -88.5675 4 -88.6235 5 -88.4289
6 -88.2228 7 -88.4782 8 -88.3980 9 -88.5021 10 -88.9593
11 -88.5868 12 -88.9659 13 -88.5500 14 -88.5424 15 -88.5771
16 -88.5834 17 -89.1697 18 -89.0789 19 -88.6840 20 -88.4875
21 -88.9579 22 -88.6297 23 -88.9672 24 -76.1728 25 -75.9595
26 -75.8103 27 -75.8282 28 -75.8139 29 -75.8111 30 -76.5040
31 -33.0178 32 -39.1382 33 -39.1711 34 -39.1532 35 -39.1225
36 -40.7735 37 -42.7613 38 -40.3223
E-fermi : 0.6125 XC(G=0): -5.5815 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.8441 2.00000
2 -20.5481 2.00000
3 -20.4087 2.00000
4 -20.3351 2.00000
5 -20.0169 2.00000
6 -20.0140 2.00000
7 -19.5162 2.00000
8 -11.2395 2.00000
9 -10.8968 2.00000
10 -10.6590 2.00000
11 -10.0948 2.00000
12 -9.4783 2.00000
13 -9.2910 2.00000
14 -9.1875 2.00000
15 -9.0808 2.00000
16 -8.9126 2.00000
17 -8.7351 2.00000
18 -8.6108 2.00000
19 -8.2589 2.00000
20 -8.0262 2.00000
21 -7.9755 2.00000
22 -7.8723 2.00000
23 -7.5400 2.00000
24 -7.1727 2.00000
25 -6.9898 2.00000
26 -6.7866 2.00000
27 -6.4336 2.00000
28 -6.2821 2.00000
29 -6.1884 2.00000
30 -6.0188 2.00000
31 -5.6612 2.00000
32 -5.5021 2.00000
33 -5.3470 2.00000
34 -5.1859 2.00000
35 -4.9444 2.00000
36 -4.8576 2.00000
37 -4.4203 2.00000
38 -4.3894 2.00000
39 -4.1994 2.00000
40 -3.9243 2.00000
41 -3.8445 2.00000
42 -3.8422 2.00000
43 -3.7561 2.00000
44 -3.6331 2.00000
45 -3.5379 2.00000
46 -3.4283 2.00000
47 -3.4190 2.00000
48 -3.3191 2.00000
49 -3.2985 2.00000
50 -3.0038 2.00000
51 -2.9228 2.00000
52 -2.9047 2.00000
53 -2.6094 2.00000
54 -2.5060 2.00000
55 -2.4009 2.00000
56 -2.3301 2.00000
57 -2.1922 2.00000
58 -2.0634 2.00000
59 -1.9701 2.00000
60 -1.9135 2.00000
61 -1.5601 2.00000
62 -1.4110 2.00000
63 -1.3853 2.00000
64 -1.3582 2.00000
65 -1.0987 2.00000
66 -0.9800 2.00000
67 -0.8059 2.00000
68 -0.4460 2.00000
69 -0.3797 2.00000
70 -0.2865 2.00000
71 0.0761 2.00099
72 0.4447 1.99871
73 1.4155 -0.00000
74 1.4975 -0.00000
75 1.6818 -0.00000
76 1.7441 -0.00000
77 1.8802 -0.00000
78 1.9176 -0.00000
79 1.9666 -0.00000
80 2.1368 -0.00000
81 2.2310 -0.00000
82 2.5327 -0.00000
83 2.7140 -0.00000
84 2.8318 -0.00000
85 3.0601 -0.00000
86 3.2307 -0.00000
87 3.3200 -0.00000
88 3.3528 -0.00000
89 3.4510 -0.00000
90 3.4953 -0.00000
91 3.5312 -0.00000
92 3.8184 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.8439 2.00000
2 -20.4086 2.00000
3 -20.3943 2.00000
4 -20.3858 2.00000
5 -20.3352 2.00000
6 -19.6665 2.00000
7 -19.6474 2.00000
8 -11.0182 2.00000
9 -10.6996 2.00000
10 -10.5610 2.00000
11 -10.3514 2.00000
12 -9.9699 2.00000
13 -9.7974 2.00000
14 -9.4322 2.00000
15 -9.1279 2.00000
16 -8.8908 2.00000
17 -8.5930 2.00000
18 -8.2147 2.00000
19 -8.1968 2.00000
20 -8.1036 2.00000
21 -7.8244 2.00000
22 -7.4063 2.00000
23 -7.3049 2.00000
24 -7.1858 2.00000
25 -7.0801 2.00000
26 -6.6773 2.00000
27 -6.3702 2.00000
28 -6.3369 2.00000
29 -6.3175 2.00000
30 -5.9570 2.00000
31 -5.8312 2.00000
32 -5.5307 2.00000
33 -5.2130 2.00000
34 -5.1452 2.00000
35 -4.6897 2.00000
36 -4.4788 2.00000
37 -4.2253 2.00000
38 -4.2183 2.00000
39 -4.1625 2.00000
40 -4.1069 2.00000
41 -3.8299 2.00000
42 -3.7315 2.00000
43 -3.7138 2.00000
44 -3.6256 2.00000
45 -3.5587 2.00000
46 -3.4905 2.00000
47 -3.4075 2.00000
48 -3.2383 2.00000
49 -3.1750 2.00000
50 -2.9909 2.00000
51 -2.8961 2.00000
52 -2.8690 2.00000
53 -2.6222 2.00000
54 -2.6038 2.00000
55 -2.5626 2.00000
56 -2.4579 2.00000
57 -2.3197 2.00000
58 -2.1154 2.00000
59 -2.0272 2.00000
60 -1.9743 2.00000
61 -1.9477 2.00000
62 -1.8641 2.00000
63 -1.6806 2.00000
64 -1.5552 2.00000
65 -1.3312 2.00000
66 -1.1618 2.00000
67 -1.1138 2.00000
68 -1.0140 2.00000
69 -0.9979 2.00000
70 -0.5769 2.00000
71 -0.3619 2.00000
72 -0.2704 2.00000
73 1.3817 -0.00000
74 1.6321 -0.00000
75 1.7099 -0.00000
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band No. band energies occupation
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4 -20.3343 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 -20.4071 2.00000
3 -20.3704 2.00000
4 -20.3619 2.00000
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6 -19.6939 2.00000
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92 4.2947 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.042 26.571 0.001 0.001 0.000 0.002 0.001 0.000
26.571 37.081 0.001 0.001 0.000 0.002 0.002 0.000
0.001 0.001 4.273 -0.000 0.000 7.967 -0.001 0.000
0.001 0.001 -0.000 4.273 0.000 -0.001 7.967 0.000
0.000 0.000 0.000 0.000 4.273 0.000 0.000 7.967
0.002 0.002 7.967 -0.001 0.000 14.865 -0.001 0.000
0.001 0.002 -0.001 7.967 0.000 -0.001 14.865 0.000
0.000 0.000 0.000 0.000 7.967 0.000 0.000 14.865
total augmentation occupancy for first ion, spin component: 1
5.592 -2.098 0.017 0.033 -0.007 -0.005 -0.009 0.002
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0.017 -0.021 2.997 0.010 -0.015 -0.673 -0.001 0.005
0.033 -0.034 0.010 2.914 -0.003 -0.001 -0.655 0.000
-0.007 0.004 -0.015 -0.003 2.912 0.005 0.000 -0.646
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-0.009 0.008 -0.001 -0.655 0.000 -0.000 0.155 -0.000
0.002 -0.001 0.005 0.000 -0.646 -0.002 -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 54.17790 54.17790 54.17790
Ewald 13783.57222-16383.39606 13666.36745 -41.85909 182.07285 -61.87765
Hartree 15222.01110-13904.77705 15069.84239 -33.64369 76.55662 -19.13818
E(xc) -535.03210 -535.75873 -534.45466 -0.01015 0.31410 -0.16790
Local -30802.73314 28469.69389-30528.38840 80.04446 -238.50340 82.32442
n-local 695.73953 691.76438 687.48353 0.37006 0.56174 -2.95682
augment -87.33734 -83.84728 -85.38556 -0.43670 -0.96054 0.15342
Kinetic 1674.07425 1702.46339 1668.58580 -7.03717 -15.17729 4.37146
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.4724275 10.3204375 -1.7715584 -2.5722780 4.8640796 2.7087593
in kB 6.8138076 15.7233350 -2.6989947 -3.9189026 7.4104952 4.1268338
external PRESSURE = 6.6127160 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
-----------------------------------------------------------------------------------------------
-.595E-01 0.971E+02 0.313E+01 0.262E-01 -.974E+02 -.340E+01 0.339E-01 0.303E+00 0.289E+00 0.482E-05 0.756E-04 -.139E-04
0.291E-01 0.145E+02 0.628E+00 -.291E+00 -.144E+02 -.648E+00 0.270E+00 -.552E-01 -.119E-01 0.207E-05 -.564E-04 0.720E-05
0.661E+00 0.968E+02 -.328E+01 -.569E+00 -.971E+02 0.351E+01 -.825E-01 0.358E+00 -.251E+00 -.173E-04 0.579E-04 0.604E-05
0.828E+00 0.144E+02 0.547E-01 -.645E+00 -.144E+02 0.464E-01 -.162E+00 0.405E-01 -.593E-01 -.361E-04 -.831E-04 0.134E-04
0.407E+02 -.331E+03 0.312E+02 -.393E+02 0.332E+03 -.292E+02 -.141E+01 -.771E+00 -.178E+01 0.190E-03 -.277E-03 0.274E-05
-.361E+00 -.330E+03 -.435E+02 0.579E-01 0.331E+03 0.404E+02 -.532E+00 -.300E+00 0.333E+01 0.309E-03 -.224E-03 -.424E-04
0.150E+02 -.166E+03 -.867E+01 -.143E+02 0.166E+03 0.813E+01 -.596E+00 0.834E-01 0.579E+00 -.270E-04 0.404E-05 0.364E-04
0.210E+01 -.156E+03 0.104E+02 -.234E+01 0.157E+03 -.912E+01 0.475E+00 -.102E+01 -.104E+01 0.115E-03 0.881E-04 0.103E-03
0.446E+01 -.719E+02 -.274E+01 -.438E+01 0.726E+02 0.221E+01 -.535E-01 -.693E+00 0.560E+00 -.203E-04 -.314E-04 -.242E-04
0.204E+01 0.193E+03 0.502E+02 -.202E+01 -.192E+03 -.518E+02 -.164E-01 -.148E+01 0.160E+01 -.383E-05 0.396E-03 -.726E-04
0.595E+00 -.695E+02 0.999E+00 -.888E+00 0.697E+02 -.713E+00 0.348E+00 -.152E+00 -.333E+00 -.651E-05 -.638E-05 -.292E-04
0.286E+01 0.193E+03 -.502E+02 -.287E+01 -.192E+03 0.519E+02 0.194E-01 -.148E+01 -.165E+01 -.180E-04 0.387E-03 0.584E-04
0.432E+00 0.953E+02 0.289E+01 -.358E+00 -.956E+02 -.315E+01 -.736E-01 0.234E+00 0.249E+00 -.663E-05 0.428E-04 -.163E-04
0.166E+00 0.146E+02 -.152E+01 0.170E+00 -.144E+02 0.112E+01 -.327E+00 -.221E+00 0.462E+00 -.437E-05 -.884E-04 -.184E-04
-.230E+00 0.940E+02 -.329E+01 0.175E+00 -.944E+02 0.342E+01 0.469E-01 0.375E+00 -.135E+00 0.190E-04 0.532E-04 -.281E-06
-.883E+00 0.116E+02 0.251E+01 0.599E+00 -.116E+02 -.185E+01 0.279E+00 -.211E-01 -.662E+00 0.387E-04 -.554E-04 0.846E-05
-.760E+01 -.258E+03 0.220E+02 0.115E+02 0.256E+03 -.228E+02 -.438E+01 0.178E+01 0.945E+00 0.127E-03 -.120E-02 -.373E-03
-.208E+02 -.119E+03 0.672E+02 0.197E+02 0.117E+03 -.660E+02 0.156E+01 0.318E+00 -.169E+01 -.162E-04 0.925E-03 0.751E-03
0.293E+01 -.196E+03 0.763E+01 -.240E+01 0.195E+03 -.648E+01 -.632E+00 0.516E+00 -.122E+01 -.128E-03 -.166E-05 0.562E-04
-.570E+01 -.682E+02 -.405E+00 0.568E+01 0.689E+02 0.285E-01 0.492E-01 -.930E+00 0.240E+00 0.185E-04 0.206E-03 -.388E-04
0.279E+01 0.190E+03 0.504E+02 -.281E+01 -.189E+03 -.520E+02 0.144E-01 -.137E+01 0.164E+01 -.148E-04 0.511E-03 -.157E-03
-.753E+00 -.842E+02 -.518E+01 0.932E+00 0.836E+02 0.430E+01 -.142E+00 0.554E+00 0.835E+00 0.480E-05 0.472E-04 -.947E-05
0.205E+01 0.190E+03 -.505E+02 -.203E+01 -.188E+03 0.522E+02 -.298E-01 -.122E+01 -.170E+01 0.122E-04 0.361E-03 0.504E-04
-.682E+02 -.367E+03 0.320E+02 0.755E+02 0.397E+03 -.480E+02 -.651E+01 -.320E+02 0.165E+02 0.376E-03 0.921E-03 -.286E-03
-.283E+02 -.641E+03 -.383E+02 0.591E+02 0.657E+03 0.514E+02 -.289E+02 -.166E+02 -.130E+02 -.181E-02 -.915E-03 -.381E-03
-.259E+02 0.624E+03 0.506E+02 0.492E+02 -.645E+03 -.573E+02 -.233E+02 0.215E+02 0.678E+01 -.797E-04 0.646E-03 -.102E-04
-.260E+02 0.621E+03 -.502E+02 0.498E+02 -.641E+03 0.567E+02 -.238E+02 0.207E+02 -.654E+01 -.165E-03 0.709E-03 0.112E-04
-.256E+02 0.618E+03 0.510E+02 0.492E+02 -.638E+03 -.576E+02 -.236E+02 0.206E+02 0.658E+01 -.195E-04 0.690E-03 -.233E-04
-.255E+02 0.616E+03 -.508E+02 0.487E+02 -.636E+03 0.572E+02 -.232E+02 0.208E+02 -.642E+01 -.890E-05 0.664E-03 0.320E-04
-.299E+02 -.680E+03 0.495E+02 0.385E+02 0.657E+03 -.867E+02 -.139E+02 0.209E+02 0.331E+02 0.576E-03 -.747E-03 -.103E-02
0.102E+03 -.264E+03 -.189E+02 -.105E+03 0.263E+03 0.203E+02 0.435E+01 0.196E+01 -.142E+01 0.662E-03 -.109E-03 -.263E-03
0.410E+02 0.107E+03 -.317E+02 -.462E+02 -.108E+03 0.364E+02 0.524E+01 0.634E+00 -.473E+01 -.433E-04 0.758E-04 0.367E-04
0.417E+02 0.108E+03 0.312E+02 -.470E+02 -.109E+03 -.359E+02 0.530E+01 0.783E+00 0.470E+01 -.285E-04 0.778E-04 -.105E-04
0.416E+02 0.108E+03 -.309E+02 -.469E+02 -.108E+03 0.355E+02 0.529E+01 0.784E+00 -.468E+01 -.142E-03 0.710E-04 0.112E-03
0.409E+02 0.107E+03 0.307E+02 -.462E+02 -.107E+03 -.354E+02 0.524E+01 0.714E+00 0.467E+01 0.189E-04 0.807E-04 0.220E-04
0.775E+02 -.127E+03 0.166E-01 -.878E+02 0.130E+03 -.718E+00 0.877E+01 -.270E+01 0.588E+00 -.929E-03 0.173E-03 -.967E-04
-.430E+02 -.180E+03 -.461E+02 0.518E+02 0.196E+03 0.565E+02 -.565E+01 -.916E+01 -.598E+01 -.104E-03 -.202E-03 -.197E-03
0.525E+01 -.477E+02 -.810E+02 -.624E+01 0.469E+02 0.875E+02 0.142E+01 0.281E+00 -.742E+01 0.211E-03 0.781E-04 -.880E-03
-----------------------------------------------------------------------------------------------
0.119E+03 -.440E+02 -.229E+02 0.266E-13 -.341E-12 0.284E-13 -.119E+03 0.440E+02 0.229E+02 -.949E-03 0.335E-02 -.266E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21683 6.26788 1.97242 -0.000430 0.006119 0.020490
1.19943 8.21488 0.64308 0.007015 -0.012324 -0.033022
3.12447 6.27438 3.38036 0.008393 0.003537 -0.025299
3.13092 8.22808 4.70366 0.020149 0.008122 0.040620
1.53067 14.11156 1.50255 0.036239 0.192648 0.166258
2.60678 14.07894 4.10908 -0.835837 0.714175 0.180926
1.19548 11.94245 0.67447 0.101016 0.097523 0.037006
3.07234 11.94266 4.72448 0.232588 -0.438023 0.192017
1.16039 10.08974 2.06187 0.024608 -0.010773 0.023555
1.23956 4.28057 0.66167 -0.002739 0.004950 -0.023754
3.15474 10.11581 3.28451 0.053853 0.007694 -0.048128
3.15225 4.28712 4.69403 0.005801 0.011704 0.023056
5.04055 6.29431 1.98803 -0.000753 -0.022035 -0.020153
5.04486 8.23891 0.65279 0.008385 -0.050664 0.065778
6.96514 6.30647 3.36584 -0.008793 -0.001404 -0.007326
6.94355 8.25281 4.70732 -0.006444 0.012994 0.004454
0.35084 14.22302 3.56417 -0.514348 0.063375 0.172545
5.01329 12.17435 0.59052 0.446709 -1.489938 -0.500132
7.01519 12.27901 4.66679 -0.108434 -0.037042 -0.074409
5.08735 10.21465 1.94200 0.021234 -0.259494 -0.138450
5.06955 4.31313 0.65617 -0.004182 0.000996 0.004133
6.92016 10.23776 3.41824 0.036176 -0.009022 -0.044609
6.98870 4.31796 4.69451 -0.010107 0.009992 0.018823
4.92968 13.42557 1.63313 0.726612 -2.275094 0.552624
7.35196 15.69307 4.04706 1.815838 -0.575254 0.096222
1.31075 2.96733 1.72561 -0.004891 -0.007971 0.012650
3.23492 2.98004 3.62178 -0.003696 -0.009226 -0.008456
5.15097 3.00570 1.72861 0.006346 -0.027805 -0.000496
7.05958 3.01618 3.61613 -0.004001 -0.012224 -0.011873
4.44777 15.34288 2.04180 -5.361856 -2.732133 -4.071931
3.23552 14.75522 2.35796 1.236028 0.997429 -0.058267
0.55552 2.90829 2.38670 0.001303 0.003189 -0.003574
2.47513 2.90029 2.96953 0.000404 0.004279 0.000924
4.39079 2.92541 2.38069 -0.002312 0.003117 0.001200
6.30066 2.94510 2.95953 0.005647 0.006442 0.000898
6.44874 15.94259 3.97022 -1.502270 0.139059 -0.115427
4.82320 15.97948 2.48309 3.148671 6.171560 4.479553
4.73047 13.36190 2.60522 0.428078 -0.488482 -0.908427
-----------------------------------------------------------------------------------
total drift: 0.041034 0.020249 0.047133
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -205.4572437737 eV
energy without entropy= -205.4592677605 energy(sigma->0) = -205.45791844
d Force = 0.7394104E+01[-0.410E+00, 0.152E+02] d Energy = 0.8885705E+01-0.149E+01
d Force =-0.6325159E+02[-0.799E+02,-0.467E+02] d Ewald =-0.5389877E+02-0.935E+01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 1) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.9406545E+01 (-0.9923990E+02)
number of electron 144.0000033 magnetization
augmentation part -0.4618637 magnetization
free energy = -0.196050692228E+03 energy without entropy= -0.196070726180E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 2) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.6431263E+01 (-0.7036884E+01)
number of electron 144.0000033 magnetization
augmentation part -0.3825608 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6265
0.6265
free energy = -0.202481955631E+03 energy without entropy= -0.202476739536E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 3) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) : 0.6045179E+00 (-0.1737323E+00)
number of electron 144.0000036 magnetization
augmentation part -0.4494927 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8373
0.8373 0.8373
free energy = -0.201877437742E+03 energy without entropy= -0.201891846990E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 4) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.2037221E+00 (-0.1022256E+00)
number of electron 144.0000034 magnetization
augmentation part -0.4794096 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9883
1.5880 0.9451 0.4317
free energy = -0.201673715679E+03 energy without entropy= -0.201668617222E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 5) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.1333681E+00 (-0.4823881E-01)
number of electron 144.0000035 magnetization
augmentation part -0.5315261 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0790
1.4295 1.4295 1.0043 0.4526
free energy = -0.201540347591E+03 energy without entropy= -0.201551691557E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 6) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) : 0.9608163E-02 (-0.1206853E-01)
number of electron 144.0000035 magnetization
augmentation part -0.5266735 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0948
1.8852 1.3710 0.8876 0.8876 0.4427
free energy = -0.201530739427E+03 energy without entropy= -0.201536438192E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 7) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.3056673E-02 (-0.4071843E-02)
number of electron 144.0000035 magnetization
augmentation part -0.5184516 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1436
2.1576 1.1064 1.1064 0.4448 1.0845 0.9620
free energy = -0.201533796100E+03 energy without entropy= -0.201544675989E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 8) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) : 0.6641674E-03 (-0.9929958E-03)
number of electron 144.0000035 magnetization
augmentation part -0.5234625 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1522
2.2683 1.3264 1.3264 0.9942 0.9942 0.4442 0.7120
free energy = -0.201533131933E+03 energy without entropy= -0.201541743521E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 9) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.4661125E-03 (-0.3472162E-03)
number of electron 144.0000035 magnetization
augmentation part -0.5275767 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1644
2.5484 1.7385 1.2029 0.9767 0.9767 0.4441 0.7140 0.7140
free energy = -0.201533598045E+03 energy without entropy= -0.201544643930E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 10) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.1105491E-03 (-0.4232147E-04)
number of electron 144.0000035 magnetization
augmentation part -0.5269268 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1748
2.4700 1.9657 0.9673 0.9673 1.0781 1.0781 0.9536 0.4440 0.6490
free energy = -0.201533487496E+03 energy without entropy= -0.201544034589E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 11) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.8028825E-04 (-0.1373239E-03)
number of electron 144.0000035 magnetization
augmentation part -0.5241870 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1728
2.5632 1.7976 1.0260 1.0260 1.3631 0.4440 0.9903 0.9903 0.7636 0.7636
free energy = -0.201533407208E+03 energy without entropy= -0.201543958975E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 12) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.7268238E-04 (-0.1602589E-04)
number of electron 144.0000035 magnetization
augmentation part -0.5244085 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1704
2.5499 1.9653 0.9809 0.9809 0.4440 1.2060 1.0856 1.0856 0.9299 0.9299
0.7162
free energy = -0.201533479890E+03 energy without entropy= -0.201544271246E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 13) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.4740223E-04 (-0.1549422E-05)
number of electron 144.0000035 magnetization
augmentation part -0.5243574 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2513
2.4863 2.4863 1.9683 0.9602 0.9602 0.4440 1.0741 1.0741 0.9929 0.9929
0.7880 0.7880
free energy = -0.201533527293E+03 energy without entropy= -0.201544356298E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 14) ---------------------------------------
eigenvalue-minimisations : 584
total energy-change (2. order) :-0.8544697E-04 (-0.2262824E-05)
number of electron 144.0000035 magnetization
augmentation part -0.5241746 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2489
2.5344 2.5344 1.8381 0.9657 0.9657 1.1378 1.1378 0.4440 1.1338 1.0033
1.0033 0.7691 0.7691
free energy = -0.201533612740E+03 energy without entropy= -0.201544436311E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 15) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.2552550E-04 (-0.4006160E-06)
number of electron 144.0000035 magnetization
augmentation part -0.5242118 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3299
2.9759 2.2676 2.2676 2.0030 0.9547 0.9547 1.1028 1.1028 0.4440 1.0337
0.9639 0.9639 0.7922 0.7922
free energy = -0.201533638265E+03 energy without entropy= -0.201544519247E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 16) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.4747689E-04 (-0.1139382E-05)
number of electron 144.0000035 magnetization
augmentation part -0.5242413 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3752
3.9580 2.5659 2.2965 1.8458 0.9538 0.9538 0.4440 1.0897 1.0897 1.0436
1.0436 0.7882 0.7882 0.8832 0.8832
free energy = -0.201533685742E+03 energy without entropy= -0.201544517618E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 17) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.1222549E-04 (-0.2571691E-06)
number of electron 144.0000035 magnetization
augmentation part -0.5242599 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3893
4.2189 2.5506 2.2838 1.6259 0.9613 0.9613 0.4440 1.1889 1.1889 1.2485
1.2485 0.9409 0.9409 0.8122 0.8122 0.8028
free energy = -0.201533697967E+03 energy without entropy= -0.201544546652E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 18) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.7568711E-05 (-0.1603148E-06)
number of electron 144.0000035 magnetization
augmentation part -0.5242599 magnetization
free energy = -0.201533705536E+03 energy without entropy= -0.201544554033E+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 -88.5969 2 -88.6320 3 -88.5995 4 -88.6588 5 -88.5995
6 -88.3531 7 -88.5111 8 -88.3784 9 -88.5482 10 -88.9915
11 -88.6079 12 -88.9947 13 -88.5721 14 -88.5440 15 -88.6132
16 -88.6228 17 -89.1544 18 -89.0691 19 -88.7317 20 -88.4617
21 -88.9817 22 -88.6679 23 -89.0001 24 -76.4858 25 -76.0040
26 -75.8268 27 -75.8409 28 -75.8251 29 -75.8277 30 -77.7705
31 -32.9921 32 -39.1587 33 -39.1864 34 -39.1648 35 -39.1416
36 -39.4503 37 -38.2662 38 -41.3346
E-fermi : 0.5247 XC(G=0): -5.5757 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.6101 2.00000
2 -21.1945 2.00000
3 -20.5616 2.00000
4 -20.0293 2.00000
5 -20.0275 2.00000
6 -19.9427 2.00000
7 -19.5285 2.00000
8 -11.3023 2.00000
9 -10.8582 2.00000
10 -10.6224 2.00000
11 -10.1521 2.00000
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13 -9.2144 2.00000
14 -9.1491 2.00000
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18 -8.5260 2.00000
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20 -7.9966 2.00000
21 -7.9896 2.00000
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25 -7.0116 2.00000
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29 -6.4577 2.00000
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31 -6.1159 2.00000
32 -5.7592 2.00000
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55 -2.4663 2.00000
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57 -2.1652 2.00000
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60 -1.9500 2.00000
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66 -0.9994 2.00000
67 -0.7640 2.00000
68 -0.4199 2.00000
69 -0.3280 2.00000
70 -0.1842 2.00001
71 0.0630 2.00523
72 0.4105 1.81274
73 0.6425 0.16976
74 1.4017 -0.00000
75 1.5378 -0.00000
76 1.6919 -0.00000
77 1.8180 -0.00000
78 1.8854 -0.00000
79 1.9393 -0.00000
80 2.0723 -0.00000
81 2.1894 -0.00000
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85 2.8705 -0.00000
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88 3.3094 -0.00000
89 3.4412 -0.00000
90 3.5036 -0.00000
91 3.6115 -0.00000
92 3.7654 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.6100 2.00000
2 -21.1944 2.00000
3 -20.4063 2.00000
4 -20.4006 2.00000
5 -19.9427 2.00000
6 -19.6783 2.00000
7 -19.6605 2.00000
8 -10.9424 2.00000
9 -10.8808 2.00000
10 -10.5151 2.00000
11 -10.4266 2.00000
12 -9.8470 2.00000
13 -9.7825 2.00000
14 -9.0705 2.00000
15 -9.0310 2.00000
16 -8.7624 2.00000
17 -8.3238 2.00000
18 -8.2273 2.00000
19 -8.2131 2.00000
20 -8.1184 2.00000
21 -7.6732 2.00000
22 -7.4292 2.00000
23 -7.3588 2.00000
24 -7.1810 2.00000
25 -7.0980 2.00000
26 -6.7380 2.00000
27 -6.5089 2.00000
28 -6.3672 2.00000
29 -6.3643 2.00000
30 -6.3223 2.00000
31 -6.2881 2.00000
32 -5.7769 2.00000
33 -5.5867 2.00000
34 -5.3029 2.00000
35 -5.1286 2.00000
36 -4.8945 2.00000
37 -4.3978 2.00000
38 -4.2445 2.00000
39 -4.2386 2.00000
40 -4.1771 2.00000
41 -4.0029 2.00000
42 -3.9055 2.00000
43 -3.7657 2.00000
44 -3.7339 2.00000
45 -3.7209 2.00000
46 -3.5891 2.00000
47 -3.5138 2.00000
48 -3.4464 2.00000
49 -3.2199 2.00000
50 -3.1844 2.00000
51 -2.9397 2.00000
52 -2.9018 2.00000
53 -2.7159 2.00000
54 -2.6423 2.00000
55 -2.6238 2.00000
56 -2.4811 2.00000
57 -2.3822 2.00000
58 -2.1430 2.00000
59 -2.0277 2.00000
60 -2.0026 2.00000
61 -1.9765 2.00000
62 -1.8457 2.00000
63 -1.7240 2.00000
64 -1.6050 2.00000
65 -1.3360 2.00000
66 -1.2059 2.00000
67 -1.1238 2.00000
68 -1.0326 2.00000
69 -0.9718 2.00000
70 -0.6244 2.00000
71 -0.3038 2.00000
72 -0.0942 2.00011
73 0.6396 0.18357
74 1.4782 -0.00000
75 1.7186 -0.00000
76 1.8590 -0.00000
77 2.0760 -0.00000
78 2.1844 -0.00000
79 2.3382 -0.00000
80 2.6512 -0.00000
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k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -22.6096 2.00000
2 -21.1926 2.00000
3 -20.5305 2.00000
4 -20.0274 2.00000
5 -20.0256 2.00000
6 -19.9422 2.00000
7 -19.5714 2.00000
8 -11.0812 2.00000
9 -10.6436 2.00000
10 -10.2329 2.00000
11 -9.8173 2.00000
12 -9.3750 2.00000
13 -9.2804 2.00000
14 -9.1772 2.00000
15 -9.0962 2.00000
16 -9.0488 2.00000
17 -8.8042 2.00000
18 -8.6444 2.00000
19 -8.5376 2.00000
20 -8.2329 2.00000
21 -8.1959 2.00000
22 -7.9250 2.00000
23 -7.6916 2.00000
24 -7.2390 2.00000
25 -7.1730 2.00000
26 -6.8943 2.00000
27 -6.5777 2.00000
28 -6.4931 2.00000
29 -6.2963 2.00000
30 -6.2180 2.00000
31 -6.0100 2.00000
32 -5.7228 2.00000
33 -5.7083 2.00000
34 -5.5695 2.00000
35 -5.4224 2.00000
36 -5.2012 2.00000
37 -4.8642 2.00000
38 -4.5804 2.00000
39 -4.4169 2.00000
40 -4.4064 2.00000
41 -4.3581 2.00000
42 -4.1693 2.00000
43 -3.9796 2.00000
44 -3.7944 2.00000
45 -3.6806 2.00000
46 -3.6598 2.00000
47 -3.4333 2.00000
48 -3.3424 2.00000
49 -3.3097 2.00000
50 -3.0506 2.00000
51 -2.7048 2.00000
52 -2.6283 2.00000
53 -2.5684 2.00000
54 -2.4290 2.00000
55 -2.2297 2.00000
56 -2.0281 2.00000
57 -1.8606 2.00000
58 -1.7148 2.00000
59 -1.6140 2.00000
60 -1.5505 2.00000
61 -1.4762 2.00000
62 -1.2567 2.00000
63 -1.1487 2.00000
64 -1.0521 2.00000
65 -0.8421 2.00000
66 -0.6951 2.00000
67 -0.6025 2.00000
68 -0.5878 2.00000
69 -0.5044 2.00000
70 -0.2652 2.00000
71 -0.1760 2.00001
72 0.0133 2.00179
73 0.7372 -0.06091
74 1.6517 -0.00000
75 1.8694 -0.00000
76 2.1876 -0.00000
77 2.2455 -0.00000
78 2.3600 -0.00000
79 2.4304 -0.00000
80 2.5555 -0.00000
81 2.6531 -0.00000
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85 3.1382 -0.00000
86 3.2265 -0.00000
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88 3.4719 -0.00000
89 3.5801 -0.00000
90 3.7149 -0.00000
91 3.9261 -0.00000
92 4.0170 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -22.6094 2.00000
2 -21.1924 2.00000
3 -20.3824 2.00000
4 -20.3767 2.00000
5 -19.9421 2.00000
6 -19.7058 2.00000
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10 -10.1392 2.00000
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12 -9.5701 2.00000
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14 -9.2026 2.00000
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20 -8.3528 2.00000
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22 -8.1465 2.00000
23 -7.7993 2.00000
24 -7.1115 2.00000
25 -7.0942 2.00000
26 -6.8899 2.00000
27 -6.5400 2.00000
28 -6.2003 2.00000
29 -6.0722 2.00000
30 -5.8306 2.00000
31 -5.6117 2.00000
32 -5.4936 2.00000
33 -5.3147 2.00000
34 -5.2780 2.00000
35 -5.1603 2.00000
36 -4.9496 2.00000
37 -4.7520 2.00000
38 -4.5901 2.00000
39 -4.3320 2.00000
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43 -3.9842 2.00000
44 -3.9573 2.00000
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49 -3.2677 2.00000
50 -3.1440 2.00000
51 -3.0478 2.00000
52 -3.0086 2.00000
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54 -2.6821 2.00000
55 -2.6641 2.00000
56 -2.4057 2.00000
57 -2.2526 2.00000
58 -2.1226 2.00000
59 -2.0038 2.00000
60 -1.8329 2.00000
61 -1.6854 2.00000
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65 -1.1999 2.00000
66 -0.9598 2.00000
67 -0.8484 2.00000
68 -0.7515 2.00000
69 -0.5681 2.00000
70 -0.3768 2.00000
71 -0.2077 2.00000
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73 0.7191 -0.04403
74 1.9809 -0.00000
75 2.4074 -0.00000
76 2.4345 -0.00000
77 2.6326 -0.00000
78 2.6746 -0.00000
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80 2.8459 -0.00000
81 2.9336 -0.00000
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88 3.8357 -0.00000
89 4.0047 -0.00000
90 4.1028 -0.00000
91 4.1570 -0.00000
92 4.2888 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.046 26.577 0.001 0.001 0.000 0.002 0.002 0.000
26.577 37.089 0.001 0.001 0.000 0.002 0.002 0.000
0.001 0.001 4.274 -0.000 0.000 7.969 -0.001 0.000
0.001 0.001 -0.000 4.274 0.000 -0.001 7.968 0.000
0.000 0.000 0.000 0.000 4.274 0.000 0.000 7.968
0.002 0.002 7.969 -0.001 0.000 14.868 -0.001 0.000
0.002 0.002 -0.001 7.968 0.000 -0.001 14.867 0.000
0.000 0.000 0.000 0.000 7.968 0.000 0.000 14.867
total augmentation occupancy for first ion, spin component: 1
5.587 -2.095 0.018 0.035 -0.006 -0.006 -0.010 0.002
-2.095 0.900 -0.022 -0.035 0.004 0.006 0.008 -0.001
0.018 -0.022 2.991 0.010 -0.015 -0.671 -0.001 0.005
0.035 -0.035 0.010 2.914 -0.002 -0.000 -0.655 0.000
-0.006 0.004 -0.015 -0.002 2.909 0.005 0.000 -0.646
-0.006 0.006 -0.671 -0.000 0.005 0.159 -0.000 -0.002
-0.010 0.008 -0.001 -0.655 0.000 -0.000 0.155 -0.000
0.002 -0.001 0.005 0.000 -0.646 -0.002 -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 54.17790 54.17790 54.17790
Ewald 13837.15800-16466.32665 13745.43926 -32.98919 142.52966 -96.41344
Hartree 15265.60779-13965.82281 15122.45078 -47.07656 57.41628 -16.19799
E(xc) -535.08593 -536.09123 -534.39454 0.11810 0.16727 -0.11117
Local -30889.87229 28608.49586-30654.15806 92.15856 -188.63785 98.20649
n-local 696.01312 694.05142 689.02693 -1.09194 4.18644 -0.70332
augment -87.85902 -84.03962 -86.11755 -0.38528 -1.01942 0.35950
Kinetic 1679.72864 1708.39777 1664.78851 -3.53719 -16.15932 6.52082
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 19.8681986 12.8426643 1.2132272 7.1964913 -1.5169397 -8.3390979
in kB 30.2694864 19.5659838 1.8483691 10.9639580 -2.3110795 -12.7047357
external PRESSURE = 17.2279464 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
-----------------------------------------------------------------------------------------------
-.331E-01 0.978E+02 0.309E+01 0.990E-02 -.982E+02 -.338E+01 0.243E-01 0.308E+00 0.272E+00 0.750E-06 -.529E-04 -.240E-04
0.474E-01 0.149E+02 0.754E+00 -.306E+00 -.148E+02 -.694E+00 0.255E+00 -.111E+00 -.527E-01 -.191E-04 -.630E-04 -.353E-04
0.765E+00 0.975E+02 -.331E+01 -.677E+00 -.979E+02 0.359E+01 -.673E-01 0.349E+00 -.260E+00 0.239E-04 -.129E-04 0.454E-04
0.125E+01 0.149E+02 0.299E+00 -.107E+01 -.150E+02 -.227E+00 -.130E+00 0.785E-01 -.103E+00 0.844E-04 -.196E-04 0.233E-04
0.391E+02 -.331E+03 0.251E+02 -.398E+02 0.331E+03 -.242E+02 0.693E+00 -.545E+00 -.800E+00 -.541E-04 -.249E-03 0.144E-03
-.975E+01 -.334E+03 -.294E+02 0.891E+01 0.334E+03 0.286E+02 0.900E+00 0.158E+00 0.143E+00 0.323E-04 -.386E-03 -.164E-03
0.148E+02 -.169E+03 -.848E+01 -.140E+02 0.169E+03 0.844E+01 -.689E+00 -.360E-01 0.170E+00 0.154E-04 0.327E-04 -.501E-04
0.325E+01 -.161E+03 0.128E+02 -.325E+01 0.162E+03 -.116E+02 0.934E-01 -.811E+00 -.132E+01 0.125E-03 0.204E-04 -.147E-03
0.402E+01 -.731E+02 -.276E+01 -.398E+01 0.737E+02 0.230E+01 -.805E-02 -.620E+00 0.433E+00 -.190E-04 0.416E-04 0.551E-04
0.203E+01 0.194E+03 0.501E+02 -.202E+01 -.193E+03 -.517E+02 -.113E-01 -.149E+01 0.164E+01 0.428E-04 0.247E-03 -.198E-04
0.197E+01 -.703E+02 0.946E+00 -.237E+01 0.706E+02 -.472E+00 0.413E+00 -.318E+00 -.524E+00 0.152E-03 0.129E-03 0.204E-04
0.285E+01 0.194E+03 -.500E+02 -.287E+01 -.193E+03 0.517E+02 0.195E-01 -.150E+01 -.169E+01 -.469E-04 0.667E-03 0.398E-03
0.409E+00 0.965E+02 0.260E+01 -.350E+00 -.967E+02 -.298E+01 -.554E-01 0.159E+00 0.347E+00 0.631E-06 0.100E-04 -.409E-04
0.147E+00 0.166E+02 -.731E+00 0.166E+00 -.163E+02 0.629E+00 -.293E+00 -.514E+00 0.154E+00 0.180E-04 0.608E-04 -.879E-05
-.342E+00 0.948E+02 -.330E+01 0.284E+00 -.952E+02 0.346E+01 0.475E-01 0.378E+00 -.155E+00 -.294E-04 0.183E-04 0.449E-04
-.129E+01 0.122E+02 0.267E+01 0.102E+01 -.122E+02 -.200E+01 0.260E+00 0.230E-01 -.681E+00 -.863E-04 0.322E-06 0.143E-04
-.210E+01 -.253E+03 0.277E+02 0.580E+01 0.253E+03 -.274E+02 -.386E+01 -.175E+00 -.519E+00 -.218E-04 -.280E-03 -.403E-04
-.186E+02 -.114E+03 0.881E+02 0.173E+02 0.113E+03 -.855E+02 0.160E+01 -.207E+01 -.515E+01 -.502E-04 -.336E-03 -.195E-03
0.858E+00 -.201E+03 0.908E+01 -.761E+00 0.200E+03 -.769E+01 0.292E-01 0.592E+00 -.159E+01 -.805E-04 -.582E-04 -.135E-03
-.530E+01 -.635E+02 -.352E+01 0.530E+01 0.645E+02 0.241E+01 0.921E-01 -.162E+01 0.109E+01 -.350E-05 0.233E-04 -.449E-05
0.279E+01 0.191E+03 0.504E+02 -.281E+01 -.190E+03 -.520E+02 0.243E-01 -.144E+01 0.159E+01 -.270E-04 0.483E-03 -.191E-03
-.220E+01 -.843E+02 -.553E+01 0.243E+01 0.838E+02 0.467E+01 -.219E+00 0.489E+00 0.796E+00 -.142E-03 0.913E-04 0.443E-04
0.203E+01 0.191E+03 -.503E+02 -.202E+01 -.189E+03 0.520E+02 -.260E-01 -.125E+01 -.174E+01 -.491E-04 0.670E-03 0.384E-03
-.646E+02 -.390E+03 0.363E+01 0.748E+02 0.412E+03 -.175E+02 -.916E+01 -.194E+02 0.151E+02 -.444E-03 -.862E-03 0.717E-03
-.911E+01 -.648E+03 -.362E+02 0.315E+02 0.669E+03 0.489E+02 -.250E+02 -.198E+02 -.127E+02 -.676E-03 -.617E-03 -.666E-04
-.260E+02 0.625E+03 0.507E+02 0.493E+02 -.646E+03 -.575E+02 -.233E+02 0.215E+02 0.677E+01 0.122E-03 0.493E-03 -.207E-03
-.260E+02 0.622E+03 -.503E+02 0.498E+02 -.642E+03 0.569E+02 -.238E+02 0.207E+02 -.655E+01 -.419E-03 0.752E-03 -.489E-04
-.256E+02 0.619E+03 0.511E+02 0.492E+02 -.640E+03 -.577E+02 -.236E+02 0.207E+02 0.659E+01 -.159E-03 0.668E-03 -.190E-03
-.256E+02 0.617E+03 -.510E+02 0.488E+02 -.638E+03 0.574E+02 -.232E+02 0.208E+02 -.644E+01 -.280E-03 0.767E-03 -.121E-06
-.974E+02 -.714E+03 0.692E+02 0.150E+03 0.744E+03 -.110E+03 -.291E+02 -.129E+02 0.318E+02 0.387E-03 -.487E-03 0.220E-03
0.148E+03 -.217E+03 -.652E+02 -.170E+03 0.204E+03 0.753E+02 -.123E+01 -.855E+00 0.118E+01 -.681E-04 -.417E-03 0.211E-03
0.410E+02 0.107E+03 -.317E+02 -.463E+02 -.108E+03 0.364E+02 0.525E+01 0.633E+00 -.474E+01 0.954E-04 0.714E-04 -.118E-03
0.417E+02 0.108E+03 0.312E+02 -.470E+02 -.109E+03 -.359E+02 0.531E+01 0.782E+00 0.470E+01 -.342E-03 0.644E-04 -.296E-03
0.416E+02 0.108E+03 -.309E+02 -.469E+02 -.108E+03 0.356E+02 0.529E+01 0.773E+00 -.468E+01 -.845E-04 0.752E-04 0.318E-05
0.410E+02 0.107E+03 0.308E+02 -.462E+02 -.107E+03 -.354E+02 0.525E+01 0.710E+00 0.468E+01 -.270E-03 0.743E-04 -.227E-03
0.668E+02 -.121E+03 -.254E+00 -.703E+02 0.122E+03 -.502E-01 0.581E+01 -.172E+01 0.353E+00 -.553E-04 -.178E-03 -.306E-04
-.219E+02 -.133E+03 -.200E+02 0.216E+02 0.132E+03 0.192E+02 -.684E+00 -.990E+00 -.541E+00 0.126E-03 -.260E-03 0.415E-04
0.103E+02 -.698E+02 -.860E+02 -.128E+02 0.711E+02 0.963E+02 0.221E+01 -.159E+01 -.888E+01 -.520E-04 -.784E-04 0.153E-03
-----------------------------------------------------------------------------------------------
0.131E+03 -.193E+02 -.186E+02 -.782E-13 0.455E-12 0.426E-13 -.131E+03 0.193E+02 0.187E+02 -.225E-02 0.110E-02 0.278E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21676 6.26821 1.97325 -0.000032 -0.001512 -0.018143
1.19995 8.21440 0.64163 -0.004987 0.001659 0.006086
3.12487 6.27467 3.37911 0.018929 0.004796 0.020652
3.13178 8.22845 4.70599 0.049039 -0.011963 -0.032552
1.52645 14.12112 1.51229 0.006822 -0.085943 0.020130
2.54010 14.08389 4.18433 0.054072 0.887309 -0.628463
1.20068 11.94780 0.67559 0.105793 0.159999 0.125550
3.08448 11.92560 4.73536 0.089617 -0.275898 -0.104051
1.16183 10.08846 2.06261 0.031932 -0.069475 -0.027957
1.23933 4.28062 0.66067 0.000761 -0.011760 0.028055
3.15745 10.11608 3.28136 0.007823 -0.012448 -0.051129
3.15264 4.28756 4.69515 0.003490 -0.008308 -0.037151
5.04060 6.29299 1.98610 0.002541 -0.052367 -0.034184
5.04521 8.23616 0.65726 0.019156 -0.152351 0.050602
6.96466 6.30636 3.36576 -0.011734 0.005827 0.010386
6.94339 8.25340 4.70718 -0.015979 0.004154 -0.012854
0.32878 14.21541 3.56830 -0.160434 -0.482122 -0.227833
5.03914 12.10614 0.57107 0.288563 -3.270631 -2.593142
7.00836 12.27660 4.66350 0.124951 -0.181050 -0.196454
5.08825 10.20325 1.93318 0.091607 -0.690660 -0.023475
5.06931 4.31326 0.65699 0.000567 -0.026243 0.036973
6.92284 10.23828 3.41596 0.016692 -0.035060 -0.072386
6.98816 4.31847 4.69528 -0.013502 -0.020605 -0.027400
4.98993 13.19452 1.64608 1.041224 2.545538 1.276634
7.41184 15.68236 4.05388 -2.639912 1.107156 0.058064
1.31061 2.96710 1.72608 0.008323 0.019696 -0.026670
3.23475 2.97979 3.62149 0.006428 0.017431 0.025127
5.15119 3.00416 1.72856 0.004219 -0.010303 -0.020115
7.05952 3.01565 3.61569 0.009134 0.026388 0.030578
4.17103 15.35620 1.90535 23.283677 17.377110 -8.926972
3.33791 14.84036 2.28453 -23.486578 -14.014247 11.278922
0.55551 2.90842 2.38657 -0.012644 0.001714 0.008444
2.47506 2.90043 2.96950 -0.007018 0.004651 -0.003711
4.39081 2.92558 2.38060 -0.001683 -0.001543 0.003834
6.30084 2.94541 2.95947 -0.009544 0.002247 -0.011184
6.39972 15.94209 3.96584 2.371865 -0.716343 0.047363
4.94978 16.23763 2.67031 -1.005384 -1.730443 -1.375284
4.75517 13.33861 2.54372 -0.267792 -0.304403 1.423709
-----------------------------------------------------------------------------------
total drift: 0.042907 -0.019011 0.050611
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -201.5337055362 eV
energy without entropy= -201.5445540330 energy(sigma->0) = -201.53732170
d Force =-0.2376606E+01[-0.109E+02, 0.612E+01] d Energy =-0.3923538E+01 0.155E+01
d Force =-0.4672969E+02[-0.853E+02,-0.817E+01] d Ewald =-0.4972706E+02 0.300E+01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: 3.923538 1 .order 2.376606 -6.124081 10.877293
(g-gl).g = 0.615E+01 g.g = 0.682E+01 gl.gl = 0.247E+02
g(Force) = 0.682E+01 g(Stress)= 0.000E+00 ortho = 0.667E+00
gamma = 0.24871
trial = 0.87715
opt step = 0.22471 (harmonic = 0.31596) maximal distance =0.06613180
next E = -206.215675 (d E = -0.75843)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1828164E+01 (-0.5485910E+02)
number of electron 144.0000076 magnetization
augmentation part -0.5312209 magnetization
free energy = -0.203361862377E+03 energy without entropy= -0.203363945625E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 2) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.3127184E+01 (-0.3753696E+01)
number of electron 144.0000079 magnetization
augmentation part -0.4897889 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6498
0.6498
free energy = -0.206489046706E+03 energy without entropy= -0.206491036165E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 3) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.2646463E+00 (-0.1129072E+00)
number of electron 144.0000078 magnetization
augmentation part -0.4743101 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2025
1.2025 1.2025
free energy = -0.206224400403E+03 energy without entropy= -0.206226416514E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 4) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) : 0.1268131E+00 (-0.1745419E+00)
number of electron 144.0000076 magnetization
augmentation part -0.5684450 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0850
1.6828 0.8130 0.7592
free energy = -0.206097587306E+03 energy without entropy= -0.206099687435E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 5) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.1363735E-02 (-0.3080947E-01)
number of electron 144.0000076 magnetization
augmentation part -0.5846713 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1453
1.9840 0.9547 0.8212 0.8212
free energy = -0.206096223572E+03 energy without entropy= -0.206098303352E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 6) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) : 0.2841021E-01 (-0.1053223E-01)
number of electron 144.0000076 magnetization
augmentation part -0.5639355 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2480
1.6871 1.6871 0.9272 0.9693 0.9693
free energy = -0.206067813362E+03 energy without entropy= -0.206069876978E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 7) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.3692080E-02 (-0.7890546E-02)
number of electron 144.0000077 magnetization
augmentation part -0.5443494 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2984
2.5569 0.9573 0.9573 1.3800 1.1013 0.8376
free energy = -0.206064121282E+03 energy without entropy= -0.206066164828E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 8) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.1024816E-02 (-0.1098715E-02)
number of electron 144.0000077 magnetization
augmentation part -0.5384848 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2093
2.4713 1.0008 1.0008 1.1901 1.1901 0.9196 0.6922
free energy = -0.206065146098E+03 energy without entropy= -0.206067189589E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 9) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.4329705E-03 (-0.7547854E-04)
number of electron 144.0000077 magnetization
augmentation part -0.5393422 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2357
2.5356 1.1636 1.1636 1.1918 1.1918 0.9226 0.9226 0.7942
free energy = -0.206064713127E+03 energy without entropy= -0.206066757882E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 10) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.1067321E-03 (-0.1268467E-03)
number of electron 144.0000077 magnetization
augmentation part -0.5424120 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2379
2.5660 1.4090 1.4090 1.1336 1.1336 0.9169 0.9169 0.9017 0.7548
free energy = -0.206064606395E+03 energy without entropy= -0.206066650887E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 11) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.5591487E-04 (-0.1815148E-04)
number of electron 144.0000077 magnetization
augmentation part -0.5432017 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2939
2.7139 2.0648 1.0766 1.0766 1.3455 0.8892 0.8892 1.0524 1.0524 0.7787
free energy = -0.206064662310E+03 energy without entropy= -0.206066706920E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 12) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.1401701E-03 (-0.2493566E-04)
number of electron 144.0000077 magnetization
augmentation part -0.5442989 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2473
2.7094 2.1090 1.1490 1.1490 0.9061 0.9061 1.1453 1.1453 0.9785 0.7611
0.7611
free energy = -0.206064802480E+03 energy without entropy= -0.206066847288E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 13) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.4705070E-04 (-0.5782819E-05)
number of electron 144.0000077 magnetization
augmentation part -0.5439031 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2897
2.8324 2.3754 1.3449 1.3449 1.1184 1.1184 0.9432 0.9432 0.8932 0.8932
0.8345 0.8345
free energy = -0.206064849531E+03 energy without entropy= -0.206066893962E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 14) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.9827221E-04 (-0.7356648E-05)
number of electron 144.0000077 magnetization
augmentation part -0.5433496 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3384
3.4013 2.5127 1.4950 1.3823 1.1153 1.1153 0.9330 0.9330 0.9903 0.9903
0.7853 0.8728 0.8728
free energy = -0.206064947803E+03 energy without entropy= -0.206066992058E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 15) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.8348536E-04 (-0.1237333E-05)
number of electron 144.0000077 magnetization
augmentation part -0.5432927 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3960
3.8524 2.6274 1.9430 1.3837 1.3837 1.0641 1.0641 0.9278 0.9278 1.0018
0.9276 0.8072 0.8163 0.8163
free energy = -0.206065031288E+03 energy without entropy= -0.206067075410E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 16) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.6313570E-04 (-0.5925550E-06)
number of electron 144.0000077 magnetization
augmentation part -0.5432768 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5069
5.2189 2.6200 2.0786 1.6076 1.6076 1.0847 1.0847 0.9372 0.9372 0.9330
0.9330 0.9906 0.8846 0.8846 0.8011
free energy = -0.206065094424E+03 energy without entropy= -0.206067138656E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 17) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.5156686E-04 (-0.1362201E-05)
number of electron 144.0000077 magnetization
augmentation part -0.5433733 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4573
5.3853 2.6480 1.7684 1.7684 1.4819 1.0893 1.0893 0.9360 0.9360 0.9900
0.9900 1.0518 0.9189 0.7675 0.7675 0.7285
free energy = -0.206065145991E+03 energy without entropy= -0.206067190334E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 18) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.8148039E-05 (-0.4565227E-06)
number of electron 144.0000077 magnetization
augmentation part -0.5433733 magnetization
free energy = -0.206065154139E+03 energy without entropy= -0.206067198408E+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 -88.4817 2 -88.5209 3 -88.4880 4 -88.5434 5 -88.3443
6 -88.1574 7 -88.3931 8 -88.3048 9 -88.4139 10 -88.8838
11 -88.5057 12 -88.8904 13 -88.4697 14 -88.4563 15 -88.5000
16 -88.5050 17 -89.1040 18 -89.0133 19 -88.6189 20 -88.3975
21 -88.8824 22 -88.5515 23 -88.8932 24 -76.1999 25 -76.0316
26 -75.7388 27 -75.7564 28 -75.7429 29 -75.7406 30 -76.9751
31 -33.0019 32 -39.0695 33 -39.1013 34 -39.0832 35 -39.0541
36 -40.5121 37 -40.8845 38 -40.5748
E-fermi : 0.6907 XC(G=0): -5.5861 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.8708 2.00000
2 -20.5497 2.00000
3 -20.4772 2.00000
4 -20.2902 2.00000
5 -19.9456 2.00000
6 -19.9430 2.00000
7 -19.4448 2.00000
8 -11.1622 2.00000
9 -10.7833 2.00000
10 -10.6028 2.00000
11 -10.0292 2.00000
12 -9.6762 2.00000
13 -9.2964 2.00000
14 -9.1100 2.00000
15 -9.0331 2.00000
16 -8.8433 2.00000
17 -8.6651 2.00000
18 -8.5468 2.00000
19 -8.1782 2.00000
20 -7.9528 2.00000
21 -7.9039 2.00000
22 -7.7927 2.00000
23 -7.4601 2.00000
24 -7.0959 2.00000
25 -6.9181 2.00000
26 -6.7134 2.00000
27 -6.3594 2.00000
28 -6.2192 2.00000
29 -6.1552 2.00000
30 -6.0362 2.00000
31 -5.6621 2.00000
32 -5.5003 2.00000
33 -5.3112 2.00000
34 -5.1549 2.00000
35 -5.0284 2.00000
36 -4.8377 2.00000
37 -4.6355 2.00000
38 -4.3423 2.00000
39 -4.2255 2.00000
40 -3.8956 2.00000
41 -3.8428 2.00000
42 -3.7732 2.00000
43 -3.7709 2.00000
44 -3.6548 2.00000
45 -3.4799 2.00000
46 -3.3662 2.00000
47 -3.3470 2.00000
48 -3.3082 2.00000
49 -3.2654 2.00000
50 -3.0345 2.00000
51 -2.8520 2.00000
52 -2.8262 2.00000
53 -2.6297 2.00000
54 -2.4480 2.00000
55 -2.3673 2.00000
56 -2.2722 2.00000
57 -2.1097 2.00000
58 -1.9963 2.00000
59 -1.9175 2.00000
60 -1.8531 2.00000
61 -1.5047 2.00000
62 -1.3308 2.00000
63 -1.3048 2.00000
64 -1.2850 2.00000
65 -1.0334 2.00000
66 -0.9254 2.00000
67 -0.7190 2.00000
68 -0.3373 2.00000
69 -0.3101 2.00000
70 -0.2067 2.00000
71 0.1491 2.00087
72 0.5231 1.99846
73 1.4893 -0.00000
74 1.5750 -0.00000
75 1.7703 -0.00000
76 1.8544 -0.00000
77 1.9611 -0.00000
78 2.0112 -0.00000
79 2.0511 -0.00000
80 2.2043 -0.00000
81 2.3375 -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 54.17790 54.17790 54.17790
Ewald 13800.31981-16411.63457 13683.08082 -42.88473 171.23615 -69.22599
Hartree 15240.50840-13931.40453 15089.36197 -38.90755 70.86506 -19.61985
E(xc) -534.73730 -535.55012 -534.12173 0.03440 0.28782 -0.15981
Local -30836.92769 28519.80367-30564.34390 86.00057 -224.51569 87.02456
n-local 696.46012 693.36635 688.07242 0.38470 1.61943 -2.34676
augment -87.34384 -83.74548 -85.50750 -0.35739 -0.94102 0.16369
Kinetic 1672.61821 1701.41614 1666.11725 -7.65273 -16.83811 4.08225
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 5.0756236 6.4293576 -3.1627681 -3.3827383 1.7136253 -0.0819213
in kB 7.7327856 9.7952188 -4.8185227 -5.1536504 2.6107329 -0.1248083
external PRESSURE = 4.2364939 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)
-----------------------------------------------------------------------------------
1.21681 6.26796 1.97263 -0.000311 0.002499 0.012353
1.19956 8.21476 0.64271 0.002419 -0.009499 -0.024201
3.12457 6.27446 3.38004 0.009644 0.002685 -0.018260
3.13114 8.22818 4.70425 0.027412 0.004039 0.025320
1.52959 14.11401 1.50504 0.113995 0.161500 0.138942
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1.19681 11.94382 0.67475 0.090872 0.093922 0.080861
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1.16076 10.08941 2.06206 0.017301 -0.008841 0.006559
1.23950 4.28058 0.66141 -0.001384 0.009456 -0.016700
3.15544 10.11588 3.28370 0.039701 0.000543 -0.051411
3.15235 4.28724 4.69432 0.003849 0.015388 0.017096
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6.94351 8.25296 4.70728 -0.012011 0.013247 0.010291
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5.01991 12.15688 0.58553 0.409662 -1.893526 -0.905425
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5.08758 10.21173 1.93974 0.039237 -0.355278 -0.102736
5.06949 4.31316 0.65638 -0.003191 0.001283 0.002263
6.92085 10.23789 3.41765 0.028442 -0.019696 -0.061721
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4.94511 13.36638 1.63645 0.820609 -0.734650 0.572396
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1.31072 2.96727 1.72573 -0.002249 -0.014663 0.007339
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5.15103 3.00530 1.72860 0.006068 -0.033764 -0.000831
7.05957 3.01605 3.61602 -0.001606 -0.013712 -0.006500
4.37687 15.34629 2.00685 1.786517 4.978778 -0.301158
3.26175 14.77703 2.33915 -2.130680 -0.682913 1.219111
0.55552 2.90832 2.38667 -0.001459 0.006128 -0.001143
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4.39079 2.92546 2.38066 -0.002216 0.005102 0.001865
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4.85563 16.04562 2.53105 -0.884293 -0.885840 -0.452496
4.73680 13.35593 2.58946 0.245262 -0.597993 -0.185677
-----------------------------------------------------------------------------------
total drift: 0.038464 0.026385 0.064995
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -206.0651541391 eV
energy without entropy= -206.0671984080 energy(sigma->0) = -206.06583556
d Force = 0.4304956E+01[ 0.519E+00, 0.809E+01] d Energy = 0.4531449E+01-0.226E+00
d Force = 0.4357385E+02[ 0.237E+02, 0.634E+02] d Ewald = 0.4450459E+02-0.931E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 1) ---------------------------------------
eigenvalue-minimisations : 748
total energy-change (2. order) :-0.9741940E-02 (-0.7275565E-01)
number of electron 144.0000072 magnetization
augmentation part -0.5412616 magnetization
free energy = -0.206074887931E+03 energy without entropy= -0.206076923382E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 2) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.1901792E-02 (-0.2760224E-02)
number of electron 144.0000072 magnetization
augmentation part -0.5409706 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8887
0.8887
free energy = -0.206076789723E+03 energy without entropy= -0.206078827282E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 3) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.1996676E-03 (-0.1582866E-03)
number of electron 144.0000072 magnetization
augmentation part -0.5424770 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1421
1.1421 1.1421
free energy = -0.206076590056E+03 energy without entropy= -0.206078629144E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 4) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.6048476E-04 (-0.2574463E-04)
number of electron 144.0000072 magnetization
augmentation part -0.5425811 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4005
2.1805 1.0105 1.0105
free energy = -0.206076529571E+03 energy without entropy= -0.206078569863E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 5) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.5779017E-05 (-0.2140170E-04)
number of electron 144.0000072 magnetization
augmentation part -0.5424110 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2058
2.1703 0.8624 0.8624 0.9280
free energy = -0.206076535350E+03 energy without entropy= -0.206078576276E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 6) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.1009643E-05 (-0.6048217E-05)
number of electron 144.0000072 magnetization
augmentation part -0.5424110 magnetization
free energy = -0.206076536360E+03 energy without entropy= -0.206078577236E+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 -88.4885 2 -88.5280 3 -88.4949 4 -88.5503 5 -88.3513
6 -88.1627 7 -88.4003 8 -88.3130 9 -88.4215 10 -88.8902
11 -88.5127 12 -88.8968 13 -88.4767 14 -88.4640 15 -88.5066
16 -88.5117 17 -89.1092 18 -89.0191 19 -88.6243 20 -88.4055
21 -88.8889 22 -88.5582 23 -88.8996 24 -76.1945 25 -76.0227
26 -75.7447 27 -75.7624 28 -75.7487 29 -75.7465 30 -76.9247
31 -33.0022 32 -39.0749 33 -39.1069 34 -39.0888 35 -39.0595
36 -40.5352 37 -40.9842 38 -40.5476
E-fermi : 0.6840 XC(G=0): -5.5780 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.8527 2.00000
2 -20.5300 2.00000
3 -20.4830 2.00000
4 -20.2934 2.00000
5 -19.9514 2.00000
6 -19.9488 2.00000
7 -19.4506 2.00000
8 -11.1686 2.00000
9 -10.7963 2.00000
10 -10.6088 2.00000
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14 -9.1166 2.00000
15 -9.0384 2.00000
16 -8.8493 2.00000
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20 -7.9590 2.00000
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66 -0.9306 2.00000
67 -0.7267 2.00000
68 -0.3463 2.00000
69 -0.3170 2.00000
70 -0.2138 2.00000
71 0.1429 2.00088
72 0.5163 1.99850
73 1.4833 -0.00000
74 1.5687 -0.00000
75 1.7634 -0.00000
76 1.8444 -0.00000
77 1.9544 -0.00000
78 2.0034 -0.00000
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80 2.1999 -0.00000
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90 3.5570 -0.00000
91 3.5745 -0.00000
92 3.8559 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.8525 2.00000
2 -20.5298 2.00000
3 -20.3291 2.00000
4 -20.3206 2.00000
5 -20.2935 2.00000
6 -19.6006 2.00000
7 -19.5822 2.00000
8 -10.9104 2.00000
9 -10.6462 2.00000
10 -10.4897 2.00000
11 -10.3022 2.00000
12 -9.9784 2.00000
13 -9.7331 2.00000
14 -9.5454 2.00000
15 -9.0724 2.00000
16 -8.9048 2.00000
17 -8.5247 2.00000
18 -8.1486 2.00000
19 -8.1310 2.00000
20 -8.0385 2.00000
21 -7.7440 2.00000
22 -7.3310 2.00000
23 -7.2444 2.00000
24 -7.1094 2.00000
25 -7.0114 2.00000
26 -6.6134 2.00000
27 -6.3248 2.00000
28 -6.2685 2.00000
29 -6.2504 2.00000
30 -5.9893 2.00000
31 -5.8303 2.00000
32 -5.5298 2.00000
33 -5.2141 2.00000
34 -5.1414 2.00000
35 -4.7905 2.00000
36 -4.6786 2.00000
37 -4.1737 2.00000
38 -4.1594 2.00000
39 -4.1480 2.00000
40 -4.0716 2.00000
41 -3.8372 2.00000
42 -3.6723 2.00000
43 -3.6507 2.00000
44 -3.6285 2.00000
45 -3.5529 2.00000
46 -3.4340 2.00000
47 -3.3457 2.00000
48 -3.2574 2.00000
49 -3.1214 2.00000
50 -3.0449 2.00000
51 -2.8489 2.00000
52 -2.8066 2.00000
53 -2.5796 2.00000
54 -2.5500 2.00000
55 -2.5254 2.00000
56 -2.3899 2.00000
57 -2.3049 2.00000
58 -2.0512 2.00000
59 -1.9641 2.00000
60 -1.9042 2.00000
61 -1.8784 2.00000
62 -1.7852 2.00000
63 -1.6370 2.00000
64 -1.5002 2.00000
65 -1.2714 2.00000
66 -1.0975 2.00000
67 -1.0399 2.00000
68 -0.9437 2.00000
69 -0.9166 2.00000
70 -0.5291 2.00000
71 -0.2724 2.00000
72 -0.1910 2.00000
73 1.4429 -0.00000
74 1.7085 -0.00000
75 1.7856 -0.00000
76 2.0076 -0.00000
77 2.2427 -0.00000
78 2.3562 -0.00000
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80 2.8253 -0.00000
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91 4.1253 -0.00000
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k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.8517 2.00000
2 -20.5283 2.00000
3 -20.4519 2.00000
4 -20.2929 2.00000
5 -19.9495 2.00000
6 -19.9469 2.00000
7 -19.4934 2.00000
8 -10.8570 2.00000
9 -10.6084 2.00000
10 -10.2762 2.00000
11 -9.7724 2.00000
12 -9.7281 2.00000
13 -9.2459 2.00000
14 -9.2132 2.00000
15 -9.0673 2.00000
16 -9.0034 2.00000
17 -8.9432 2.00000
18 -8.7266 2.00000
19 -8.5081 2.00000
20 -8.3754 2.00000
21 -8.1231 2.00000
22 -7.9029 2.00000
23 -7.6055 2.00000
24 -7.1242 2.00000
25 -7.0846 2.00000
26 -6.7882 2.00000
27 -6.3787 2.00000
28 -6.1992 2.00000
29 -6.0897 2.00000
30 -5.8972 2.00000
31 -5.6432 2.00000
32 -5.6114 2.00000
33 -5.5094 2.00000
34 -5.4215 2.00000
35 -5.2220 2.00000
36 -4.8452 2.00000
37 -4.6680 2.00000
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39 -4.3250 2.00000
40 -4.3176 2.00000
41 -4.1749 2.00000
42 -3.9977 2.00000
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45 -3.5848 2.00000
46 -3.4622 2.00000
47 -3.2972 2.00000
48 -3.2581 2.00000
49 -3.0409 2.00000
50 -2.9741 2.00000
51 -2.6153 2.00000
52 -2.5308 2.00000
53 -2.4798 2.00000
54 -2.2690 2.00000
55 -2.1742 2.00000
56 -1.9215 2.00000
57 -1.7716 2.00000
58 -1.6165 2.00000
59 -1.5223 2.00000
60 -1.4721 2.00000
61 -1.3866 2.00000
62 -1.1618 2.00000
63 -1.0581 2.00000
64 -0.9676 2.00000
65 -0.7705 2.00000
66 -0.6188 2.00000
67 -0.5516 2.00000
68 -0.4963 2.00000
69 -0.4475 2.00000
70 -0.2431 2.00000
71 -0.0763 2.00000
72 0.0378 2.00005
73 1.6348 -0.00000
74 1.7485 -0.00000
75 2.2707 -0.00000
76 2.3037 -0.00000
77 2.3996 -0.00000
78 2.4668 -0.00000
79 2.5873 -0.00000
80 2.6578 -0.00000
81 2.7692 -0.00000
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85 3.2054 -0.00000
86 3.3495 -0.00000
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88 3.5981 -0.00000
89 3.6441 -0.00000
90 3.8549 -0.00000
91 4.0137 -0.00000
92 4.0603 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.8515 2.00000
2 -20.5281 2.00000
3 -20.3052 2.00000
4 -20.2967 2.00000
5 -20.2929 2.00000
6 -19.6281 2.00000
7 -19.6098 2.00000
8 -10.7436 2.00000
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10 -10.1214 2.00000
11 -9.9777 2.00000
12 -9.8616 2.00000
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14 -9.4239 2.00000
15 -9.1363 2.00000
16 -8.8803 2.00000
17 -8.8273 2.00000
18 -8.8030 2.00000
19 -8.7401 2.00000
20 -8.3396 2.00000
21 -8.2387 2.00000
22 -8.1992 2.00000
23 -7.8145 2.00000
24 -7.0258 2.00000
25 -7.0069 2.00000
26 -6.7079 2.00000
27 -6.2155 2.00000
28 -5.9167 2.00000
29 -5.6895 2.00000
30 -5.5449 2.00000
31 -5.4540 2.00000
32 -5.2756 2.00000
33 -5.2063 2.00000
34 -5.1029 2.00000
35 -4.8306 2.00000
36 -4.7643 2.00000
37 -4.5793 2.00000
38 -4.4195 2.00000
39 -4.1938 2.00000
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49 -3.1700 2.00000
50 -3.0492 2.00000
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53 -2.7267 2.00000
54 -2.5916 2.00000
55 -2.5706 2.00000
56 -2.2881 2.00000
57 -2.1600 2.00000
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61 -1.5838 2.00000
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65 -1.1184 2.00000
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68 -0.6887 2.00000
69 -0.4943 2.00000
70 -0.3303 2.00000
71 -0.2066 2.00000
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88 3.9752 -0.00000
89 4.0745 -0.00000
90 4.1496 -0.00000
91 4.2500 -0.00000
92 4.3500 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.034 26.559 0.001 0.001 0.000 0.001 0.001 0.000
26.559 37.064 0.001 0.001 0.000 0.002 0.002 0.000
0.001 0.001 4.272 -0.000 0.000 7.965 -0.001 0.000
0.001 0.001 -0.000 4.272 0.000 -0.001 7.965 0.000
0.000 0.000 0.000 0.000 4.272 0.000 0.000 7.965
0.001 0.002 7.965 -0.001 0.000 14.861 -0.001 0.000
0.001 0.002 -0.001 7.965 0.000 -0.001 14.861 0.000
0.000 0.000 0.000 0.000 7.965 0.000 0.000 14.860
total augmentation occupancy for first ion, spin component: 1
5.592 -2.098 0.016 0.034 -0.007 -0.005 -0.010 0.002
-2.098 0.900 -0.021 -0.034 0.004 0.005 0.008 -0.001
0.016 -0.021 2.996 0.010 -0.015 -0.673 -0.001 0.005
0.034 -0.034 0.010 2.914 -0.003 -0.001 -0.655 0.000
-0.007 0.004 -0.015 -0.003 2.912 0.005 0.000 -0.647
-0.005 0.005 -0.673 -0.001 0.005 0.160 -0.000 -0.002
-0.010 0.008 -0.001 -0.655 0.000 -0.000 0.155 -0.000
0.002 -0.001 0.005 0.000 -0.647 -0.002 -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 54.17790 54.17790 54.17790
Ewald 13798.69439-16409.01073 13681.27627 -42.88217 172.28074 -68.41960
Hartree 15238.56257-13928.69272 15087.25401 -38.41029 71.43854 -19.58866
E(xc) -534.75765 -535.56186 -534.14604 0.03051 0.29101 -0.16049
Local -30833.49620 28514.78337-30560.48656 85.45540 -225.94600 86.51138
n-local 696.39335 693.22466 688.01477 0.38304 1.51413 -2.41256
augment -87.34053 -83.74860 -85.49349 -0.36099 -0.93662 0.16501
Kinetic 1672.69242 1701.44838 1666.31124 -7.63608 -16.70018 4.09529
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.9262591 6.6203961 -3.0919024 -3.4205928 1.9416360 0.1903619
in kB 7.5052266 10.0862687 -4.7105578 -5.2113223 2.9581104 0.2900190
external PRESSURE = 4.2936458 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
-----------------------------------------------------------------------------------------------
-.524E-01 0.973E+02 0.312E+01 0.217E-01 -.976E+02 -.339E+01 0.314E-01 0.294E+00 0.284E+00 0.286E-05 -.854E-04 0.150E-04
0.357E-01 0.146E+02 0.652E+00 -.298E+00 -.145E+02 -.658E+00 0.266E+00 -.693E-01 -.169E-01 0.249E-04 0.483E-03 0.206E-04
0.684E+00 0.969E+02 -.330E+01 -.593E+00 -.973E+02 0.353E+01 -.804E-01 0.348E+00 -.247E+00 -.155E-03 -.150E-03 0.480E-04
0.923E+00 0.145E+02 0.119E+00 -.740E+00 -.145E+02 -.156E-01 -.156E+00 0.422E-01 -.742E-01 -.342E-03 0.310E-03 -.138E-03
0.406E+02 -.331E+03 0.297E+02 -.393E+02 0.332E+03 -.281E+02 -.116E+01 -.841E+00 -.145E+01 0.678E-03 -.269E-02 0.110E-02
-.244E+01 -.331E+03 -.401E+02 0.203E+01 0.332E+03 0.375E+02 -.163E+00 -.167E+00 0.242E+01 -.659E-03 -.273E-02 -.164E-02
0.150E+02 -.167E+03 -.864E+01 -.142E+02 0.167E+03 0.820E+01 -.638E+00 0.806E-01 0.519E+00 0.123E-03 0.471E-03 0.172E-03
0.237E+01 -.157E+03 0.109E+02 -.258E+01 0.158E+03 -.970E+01 0.399E+00 -.971E+00 -.110E+01 -.556E-03 0.688E-03 -.967E-04
0.437E+01 -.721E+02 -.279E+01 -.430E+01 0.729E+02 0.223E+01 -.542E-01 -.720E+00 0.571E+00 0.959E-04 0.978E-03 -.112E-03
0.204E+01 0.194E+03 0.501E+02 -.202E+01 -.192E+03 -.517E+02 -.177E-01 -.149E+01 0.161E+01 -.143E-05 -.554E-03 -.815E-04
0.892E+00 -.697E+02 0.986E+00 -.122E+01 0.699E+02 -.666E+00 0.368E+00 -.178E+00 -.369E+00 -.442E-03 0.862E-03 -.826E-04
0.285E+01 0.193E+03 -.501E+02 -.287E+01 -.192E+03 0.518E+02 0.198E-01 -.149E+01 -.166E+01 -.600E-04 -.590E-03 0.484E-04
0.427E+00 0.956E+02 0.284E+01 -.356E+00 -.959E+02 -.311E+01 -.704E-01 0.214E+00 0.262E+00 -.610E-05 -.373E-03 0.116E-03
0.165E+00 0.150E+02 -.137E+01 0.173E+00 -.148E+02 0.101E+01 -.326E+00 -.277E+00 0.415E+00 -.351E-04 -.746E-05 -.249E-03
-.254E+00 0.942E+02 -.331E+01 0.199E+00 -.946E+02 0.343E+01 0.462E-01 0.373E+00 -.131E+00 0.158E-03 -.157E-03 0.599E-04
-.974E+00 0.118E+02 0.257E+01 0.691E+00 -.117E+02 -.188E+01 0.272E+00 -.134E-01 -.672E+00 0.351E-03 0.303E-03 -.138E-03
-.628E+01 -.257E+03 0.232E+02 0.102E+02 0.255E+03 -.239E+02 -.429E+01 0.143E+01 0.708E+00 0.174E-02 -.427E-02 -.836E-03
-.204E+02 -.118E+03 0.716E+02 0.193E+02 0.116E+03 -.702E+02 0.156E+01 -.693E-01 -.224E+01 -.307E-03 0.307E-02 0.207E-02
0.244E+01 -.197E+03 0.801E+01 -.199E+01 0.196E+03 -.677E+01 -.498E+00 0.588E+00 -.133E+01 0.646E-03 0.182E-03 0.351E-04
-.563E+01 -.672E+02 -.105E+01 0.562E+01 0.680E+02 0.559E+00 0.543E-01 -.107E+01 0.387E+00 -.743E-04 0.105E-02 0.466E-03
0.279E+01 0.190E+03 0.504E+02 -.281E+01 -.189E+03 -.520E+02 0.168E-01 -.139E+01 0.163E+01 -.107E-04 -.627E-03 -.136E-03
-.106E+01 -.842E+02 -.526E+01 0.126E+01 0.837E+02 0.437E+01 -.172E+00 0.553E+00 0.834E+00 0.451E-03 0.767E-03 -.210E-04
0.205E+01 0.190E+03 -.504E+02 -.203E+01 -.189E+03 0.522E+02 -.308E-01 -.123E+01 -.172E+01 0.451E-04 -.580E-03 0.402E-04
-.682E+02 -.373E+03 0.252E+02 0.761E+02 0.402E+03 -.413E+02 -.707E+01 -.290E+02 0.167E+02 -.304E-02 0.117E-01 -.573E-03
-.232E+02 -.643E+03 -.375E+02 0.521E+02 0.660E+03 0.507E+02 -.286E+02 -.169E+02 -.131E+02 -.237E-02 -.608E-02 -.799E-03
-.260E+02 0.624E+03 0.506E+02 0.492E+02 -.646E+03 -.574E+02 -.233E+02 0.214E+02 0.678E+01 0.395E-04 -.120E-02 0.292E-03
-.260E+02 0.621E+03 -.502E+02 0.498E+02 -.642E+03 0.568E+02 -.238E+02 0.206E+02 -.655E+01 0.460E-04 -.122E-02 -.259E-03
-.256E+02 0.618E+03 0.510E+02 0.492E+02 -.639E+03 -.576E+02 -.236E+02 0.206E+02 0.659E+01 -.224E-04 -.133E-02 0.398E-03
-.255E+02 0.616E+03 -.508E+02 0.488E+02 -.637E+03 0.572E+02 -.232E+02 0.207E+02 -.643E+01 0.112E-03 -.126E-02 -.270E-03
-.457E+02 -.691E+03 0.501E+02 0.626E+02 0.682E+03 -.835E+02 -.158E+02 0.141E+02 0.330E+02 0.232E-01 -.632E-02 0.164E-01
0.112E+03 -.255E+03 -.263E+02 -.117E+03 0.253E+03 0.284E+02 0.339E+01 0.155E+01 -.103E+01 -.642E-02 -.743E-02 0.281E-02
0.410E+02 0.107E+03 -.317E+02 -.462E+02 -.108E+03 0.364E+02 0.524E+01 0.633E+00 -.473E+01 -.108E-03 -.154E-03 0.110E-03
0.417E+02 0.108E+03 0.312E+02 -.470E+02 -.109E+03 -.359E+02 0.530E+01 0.782E+00 0.470E+01 -.114E-03 -.157E-03 -.997E-04
0.416E+02 0.108E+03 -.309E+02 -.469E+02 -.108E+03 0.356E+02 0.529E+01 0.781E+00 -.468E+01 -.137E-03 -.174E-03 0.130E-03
0.409E+02 0.107E+03 0.307E+02 -.462E+02 -.107E+03 -.354E+02 0.524E+01 0.712E+00 0.467E+01 -.879E-04 -.167E-03 -.831E-04
0.751E+02 -.126E+03 0.894E-01 -.832E+02 0.128E+03 -.568E+00 0.798E+01 -.243E+01 0.518E+00 0.531E-04 -.120E-02 0.315E-04
-.394E+02 -.166E+03 -.396E+02 0.427E+02 0.171E+03 0.434E+02 -.396E+01 -.567E+01 -.388E+01 0.104E-02 -.267E-03 0.112E-02
0.641E+01 -.523E+02 -.830E+02 -.775E+01 0.518E+02 0.906E+02 0.161E+01 -.642E-01 -.789E+01 0.421E-03 -.411E-03 -.294E-02
-----------------------------------------------------------------------------------------------
0.120E+03 -.417E+02 -.232E+02 0.568E-13 0.249E-12 0.142E-13 -.120E+03 0.417E+02 0.232E+02 0.143E-01 -.193E-01 0.169E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21681 6.26796 1.97261 -0.000333 0.003055 0.012957
1.19955 8.21477 0.64275 0.002879 -0.009640 -0.025257
3.12456 6.27445 3.38007 0.009506 0.002942 -0.019144
3.13112 8.22817 4.70419 0.026650 0.004644 0.026631
1.52970 14.11376 1.50479 0.107547 0.165963 0.142271
2.59145 14.08008 4.12639 -0.580093 0.839196 -0.142413
1.19667 11.94368 0.67472 0.091872 0.094584 0.076285
3.07513 11.93874 4.72698 0.181955 -0.387761 0.131203
1.16072 10.08944 2.06204 0.018025 -0.008737 0.008117
1.23950 4.28058 0.66144 -0.001536 0.009017 -0.017473
3.15537 10.11587 3.28378 0.041256 0.001523 -0.051310
3.15234 4.28722 4.69429 0.004004 0.015141 0.017639
5.04056 6.29400 1.98759 0.000055 -0.026661 -0.015964
5.04494 8.23828 0.65382 0.010367 -0.070956 0.049919
6.96503 6.30645 3.36582 -0.009421 0.000512 -0.010374
6.94351 8.25294 4.70729 -0.011452 0.013406 0.009476
0.34577 14.22127 3.56512 -0.323944 -0.209785 0.057987
5.01924 12.15867 0.58604 0.415812 -1.850304 -0.858636
7.01361 12.27845 4.66603 -0.045183 -0.068929 -0.088162
5.08756 10.21203 1.93997 0.037011 -0.345260 -0.107104
5.06950 4.31316 0.65636 -0.003305 0.001266 0.002313
6.92078 10.23788 3.41771 0.029251 -0.018367 -0.060220
6.98857 4.31808 4.69468 -0.009479 0.009149 0.014621
4.94354 13.37244 1.63611 0.812686 -0.888679 0.566869
7.36573 15.69061 4.04863 0.290212 0.076842 0.049994
1.31072 2.96728 1.72572 -0.002512 -0.013594 0.007557
3.23488 2.97999 3.62171 -0.001024 -0.013755 -0.005849
5.15102 3.00534 1.72860 0.006189 -0.032770 -0.001148
7.05957 3.01606 3.61603 -0.001879 -0.013123 -0.007136
4.38413 15.34594 2.01042 1.121630 4.436187 -0.471976
3.25907 14.77480 2.34107 -1.715401 -0.466666 1.065353
0.55552 2.90832 2.38667 -0.001157 0.005964 -0.001627
2.47511 2.90032 2.96952 -0.001201 0.007595 -0.000985
4.39079 2.92545 2.38067 -0.002301 0.005033 0.001637
6.30070 2.94517 2.95951 0.002669 0.008418 -0.002440
6.43747 15.94248 3.96922 -0.149112 -0.220832 0.036756
4.85231 16.03885 2.52614 -0.614635 -0.463177 -0.133649
4.73615 13.35654 2.59108 0.264393 -0.591440 -0.256714
-----------------------------------------------------------------------------------
total drift: 0.039108 0.018801 0.070868
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -206.0765363598 eV
energy without entropy= -206.0785772358 energy(sigma->0) = -206.07721665
d Force = 0.1131539E-01[ 0.434E-02, 0.183E-01] d Energy = 0.1138222E-01-0.668E-04
d Force = 0.8060821E+00[ 0.777E+00, 0.835E+00] d Ewald = 0.8061630E+00-0.810E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.3982274E+00 (-0.2608278E+02)
number of electron 144.0000051 magnetization
augmentation part -0.5242286 magnetization
free energy = -0.205678307988E+03 energy without entropy= -0.205680286305E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 2) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.1054139E+01 (-0.1158189E+01)
number of electron 144.0000052 magnetization
augmentation part -0.5416912 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6968
0.6968
free energy = -0.206732446846E+03 energy without entropy= -0.206734422642E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 3) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.5087314E-01 (-0.2038027E-01)
number of electron 144.0000052 magnetization
augmentation part -0.5404862 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2355
1.2355 1.2355
free energy = -0.206681573702E+03 energy without entropy= -0.206683553245E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 4) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.2800111E-01 (-0.1918496E-01)
number of electron 144.0000051 magnetization
augmentation part -0.5705322 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1436
1.7266 1.0552 0.6490
free energy = -0.206653572588E+03 energy without entropy= -0.206655552653E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 5) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.3387925E-02 (-0.6527036E-02)
number of electron 144.0000051 magnetization
augmentation part -0.5768874 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1576
1.9324 0.9901 0.8540 0.8540
free energy = -0.206656960513E+03 energy without entropy= -0.206658941734E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 6) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.2542212E-02 (-0.1730181E-02)
number of electron 144.0000051 magnetization
augmentation part -0.5685146 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2590
1.8984 1.5045 0.9923 0.9498 0.9498
free energy = -0.206654418301E+03 energy without entropy= -0.206656400240E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 7) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.4130869E-03 (-0.4389799E-03)
number of electron 144.0000051 magnetization
augmentation part -0.5649216 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3270
2.5170 1.5376 0.9633 0.9633 1.0752 0.9054
free energy = -0.206654831388E+03 energy without entropy= -0.206656815036E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 8) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.2742727E-03 (-0.7078798E-04)
number of electron 144.0000051 magnetization
augmentation part -0.5626956 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2216
2.4309 0.9977 0.9977 1.2391 1.2391 0.9462 0.7006
free energy = -0.206655105661E+03 energy without entropy= -0.206657089665E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 9) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.3761723E-04 (-0.3299205E-04)
number of electron 144.0000051 magnetization
augmentation part -0.5638493 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2966
2.5901 1.1230 1.1230 1.3574 1.3574 0.8866 0.9677 0.9677
free energy = -0.206655143278E+03 energy without entropy= -0.206657127284E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 10) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) :-0.1248864E-03 (-0.1959366E-04)
number of electron 144.0000051 magnetization
augmentation part -0.5643794 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2714
2.5139 1.7751 1.0398 1.0398 1.1676 1.0492 0.9059 0.9758 0.9758
free energy = -0.206655268164E+03 energy without entropy= -0.206657252248E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 11) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.6048460E-04 (-0.2867132E-05)
number of electron 144.0000051 magnetization
augmentation part -0.5644066 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3504
2.7229 2.4618 1.0371 1.0371 1.0081 1.0081 1.1940 1.1940 0.8822 0.9585
free energy = -0.206655328649E+03 energy without entropy= -0.206657312660E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 12) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.1028363E-03 (-0.7141519E-05)
number of electron 144.0000051 magnetization
augmentation part -0.5644149 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3118
2.8417 2.4364 1.0142 1.0142 1.0045 1.0045 1.2312 1.2312 0.9115 0.9115
0.8291
free energy = -0.206655431485E+03 energy without entropy= -0.206657415463E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 13) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.2490546E-04 (-0.1320224E-05)
number of electron 144.0000051 magnetization
augmentation part -0.5644635 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3652
2.9259 2.4954 1.5440 1.5440 1.0024 1.0024 1.0209 1.0209 0.9996 0.9996
0.9137 0.9137
free energy = -0.206655456391E+03 energy without entropy= -0.206657440440E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 14) ---------------------------------------
eigenvalue-minimisations : 660
total energy-change (2. order) :-0.4134283E-04 (-0.1472019E-05)
number of electron 144.0000051 magnetization
augmentation part -0.5644797 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4423
4.0597 2.5808 1.6491 1.6491 0.9887 0.9887 1.0257 1.0257 1.0040 1.0040
0.9588 0.9588 0.8573
free energy = -0.206655497734E+03 energy without entropy= -0.206657481828E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 15) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.2337379E-04 (-0.3422866E-06)
number of electron 144.0000051 magnetization
augmentation part -0.5644437 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4994
4.6227 2.6407 2.0644 0.9945 0.9945 1.3482 1.3482 1.0335 1.0335 1.0418
1.0418 1.0510 0.8887 0.8887
free energy = -0.206655521107E+03 energy without entropy= -0.206657505202E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 16) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.1298039E-04 (-0.2589672E-06)
number of electron 144.0000051 magnetization
augmentation part -0.5644007 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5136
5.1390 2.7280 2.0151 0.9883 0.9883 1.0266 1.0266 1.3705 1.3705 1.3394
1.0139 1.0139 0.8440 0.9201 0.9201
free energy = -0.206655534088E+03 energy without entropy= -0.206657518163E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 17) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.5751292E-05 (-0.6197592E-07)
number of electron 144.0000051 magnetization
augmentation part -0.5644007 magnetization
free energy = -0.206655539839E+03 energy without entropy= -0.206657523914E+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 -88.5594 2 -88.6019 3 -88.5626 4 -88.6278 5 -88.4325
6 -88.2838 7 -88.4984 8 -88.3997 9 -88.4964 10 -88.9549
11 -88.5876 12 -88.9599 13 -88.5363 14 -88.5161 15 -88.5763
16 -88.5890 17 -89.1760 18 -89.0983 19 -88.7172 20 -88.4729
21 -88.9483 22 -88.6390 23 -88.9642 24 -76.0808 25 -76.0744
26 -75.7940 27 -75.8092 28 -75.7948 29 -75.7956 30 -76.5645
31 -33.0018 32 -39.1268 33 -39.1551 34 -39.1322 35 -39.1108
36 -40.0612 37 -40.3973 38 -40.9864
E-fermi : 0.6085 XC(G=0): -5.5658 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.0349 2.00000
2 -20.5290 2.00000
3 -20.4453 2.00000
4 -20.1561 2.00000
5 -19.9967 2.00000
6 -19.9943 2.00000
7 -19.4953 2.00000
8 -11.2601 2.00000
9 -10.7873 2.00000
10 -10.4229 2.00000
11 -10.0180 2.00000
12 -9.3770 2.00000
13 -9.2773 2.00000
14 -9.1731 2.00000
15 -9.1000 2.00000
16 -8.8368 2.00000
17 -8.7116 2.00000
18 -8.5668 2.00000
19 -8.2339 2.00000
20 -8.0024 2.00000
21 -7.9563 2.00000
22 -7.8504 2.00000
23 -7.5378 2.00000
24 -7.1402 2.00000
25 -7.0130 2.00000
26 -6.7517 2.00000
27 -6.4243 2.00000
28 -6.2642 2.00000
29 -6.1672 2.00000
30 -5.8522 2.00000
31 -5.5594 2.00000
32 -5.4293 2.00000
33 -5.2672 2.00000
34 -5.1933 2.00000
35 -4.9242 2.00000
36 -4.8427 2.00000
37 -4.6060 2.00000
38 -4.3971 2.00000
39 -4.1227 2.00000
40 -3.9012 2.00000
41 -3.8379 2.00000
42 -3.8289 2.00000
43 -3.8249 2.00000
44 -3.7340 2.00000
45 -3.5314 2.00000
46 -3.4223 2.00000
47 -3.4080 2.00000
48 -3.3746 2.00000
49 -3.3404 2.00000
50 -3.1046 2.00000
51 -2.9410 2.00000
52 -2.9073 2.00000
53 -2.7133 2.00000
54 -2.5375 2.00000
55 -2.4477 2.00000
56 -2.3456 2.00000
57 -2.1705 2.00000
58 -2.1004 2.00000
59 -2.0234 2.00000
60 -1.9425 2.00000
61 -1.5800 2.00000
62 -1.4405 2.00000
63 -1.3899 2.00000
64 -1.3642 2.00000
65 -1.1033 2.00000
66 -1.0047 2.00000
67 -0.8204 2.00000
68 -0.4529 2.00000
69 -0.4087 2.00000
70 -0.3266 2.00000
71 0.0432 2.00048
72 0.4404 1.99932
73 1.4020 -0.00000
74 1.5082 -0.00000
75 1.6885 -0.00000
76 1.7773 -0.00000
77 1.8920 -0.00000
78 1.9375 -0.00000
79 1.9573 -0.00000
80 2.1231 -0.00000
81 2.2604 -0.00000
82 2.5206 -0.00000
83 2.6881 -0.00000
84 2.7001 -0.00000
85 2.9853 -0.00000
86 3.1486 -0.00000
87 3.3225 -0.00000
88 3.3433 -0.00000
89 3.4401 -0.00000
90 3.5012 -0.00000
91 3.5198 -0.00000
92 3.8226 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.0346 2.00000
2 -20.4450 2.00000
3 -20.3741 2.00000
4 -20.3675 2.00000
5 -20.1564 2.00000
6 -19.6450 2.00000
7 -19.6276 2.00000
8 -10.9157 2.00000
9 -10.7015 2.00000
10 -10.4708 2.00000
11 -10.2371 2.00000
12 -9.8572 2.00000
13 -9.7024 2.00000
14 -9.4493 2.00000
15 -9.0757 2.00000
16 -8.9214 2.00000
17 -8.4364 2.00000
18 -8.1939 2.00000
19 -8.1791 2.00000
20 -8.1028 2.00000
21 -7.7614 2.00000
22 -7.4000 2.00000
23 -7.3301 2.00000
24 -7.1781 2.00000
25 -7.0566 2.00000
26 -6.6708 2.00000
27 -6.3305 2.00000
28 -6.3249 2.00000
29 -6.3059 2.00000
30 -5.9130 2.00000
31 -5.6396 2.00000
32 -5.4442 2.00000
33 -5.1998 2.00000
34 -5.0113 2.00000
35 -4.7398 2.00000
36 -4.5555 2.00000
37 -4.2380 2.00000
38 -4.2081 2.00000
39 -4.1922 2.00000
40 -4.1075 2.00000
41 -3.8954 2.00000
42 -3.7211 2.00000
43 -3.7027 2.00000
44 -3.6872 2.00000
45 -3.6108 2.00000
46 -3.5025 2.00000
47 -3.3962 2.00000
48 -3.3431 2.00000
49 -3.1837 2.00000
50 -3.1248 2.00000
51 -2.9125 2.00000
52 -2.8865 2.00000
53 -2.6591 2.00000
54 -2.6146 2.00000
55 -2.5851 2.00000
56 -2.4545 2.00000
57 -2.3443 2.00000
58 -2.1244 2.00000
59 -2.0256 2.00000
60 -1.9720 2.00000
61 -1.9531 2.00000
62 -1.8650 2.00000
63 -1.7240 2.00000
64 -1.5901 2.00000
65 -1.3717 2.00000
66 -1.1855 2.00000
67 -1.1141 2.00000
68 -1.0287 2.00000
69 -0.9999 2.00000
70 -0.6114 2.00000
71 -0.4204 2.00000
72 -0.2590 2.00000
73 1.3684 -0.00000
74 1.6239 -0.00000
75 1.7103 -0.00000
76 1.9126 -0.00000
77 2.1408 -0.00000
78 2.3008 -0.00000
79 2.5154 -0.00000
80 2.7119 -0.00000
81 2.9258 -0.00000
82 2.9807 -0.00000
83 3.2293 -0.00000
84 3.3960 -0.00000
85 3.4714 -0.00000
86 3.5166 -0.00000
87 3.5904 -0.00000
88 3.6958 -0.00000
89 3.8436 -0.00000
90 3.8889 -0.00000
91 4.0771 -0.00000
92 4.2339 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.0334 2.00000
2 -20.4980 2.00000
3 -20.4439 2.00000
4 -20.1557 2.00000
5 -19.9948 2.00000
6 -19.9924 2.00000
7 -19.5382 2.00000
8 -10.8775 2.00000
9 -10.5022 2.00000
10 -10.1795 2.00000
11 -9.8048 2.00000
12 -9.4893 2.00000
13 -9.2961 2.00000
14 -9.2360 2.00000
15 -9.0916 2.00000
16 -9.0607 2.00000
17 -8.9608 2.00000
18 -8.7824 2.00000
19 -8.5569 2.00000
20 -8.3359 2.00000
21 -8.1678 2.00000
22 -7.9571 2.00000
23 -7.6667 2.00000
24 -7.1789 2.00000
25 -7.1339 2.00000
26 -6.8496 2.00000
27 -6.4404 2.00000
28 -6.2767 2.00000
29 -6.0522 2.00000
30 -5.7338 2.00000
31 -5.6777 2.00000
32 -5.6280 2.00000
33 -5.5417 2.00000
34 -5.2876 2.00000
35 -5.0756 2.00000
36 -4.7918 2.00000
37 -4.6492 2.00000
38 -4.4678 2.00000
39 -4.3770 2.00000
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41 -4.1421 2.00000
42 -4.0361 2.00000
43 -3.7772 2.00000
44 -3.6743 2.00000
45 -3.6319 2.00000
46 -3.5030 2.00000
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48 -3.2971 2.00000
49 -3.1213 2.00000
50 -3.0245 2.00000
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52 -2.5905 2.00000
53 -2.5457 2.00000
54 -2.3520 2.00000
55 -2.2324 2.00000
56 -2.0127 2.00000
57 -1.8522 2.00000
58 -1.7024 2.00000
59 -1.6040 2.00000
60 -1.5458 2.00000
61 -1.4559 2.00000
62 -1.2414 2.00000
63 -1.1279 2.00000
64 -1.0439 2.00000
65 -0.8519 2.00000
66 -0.7321 2.00000
67 -0.6427 2.00000
68 -0.5704 2.00000
69 -0.5385 2.00000
70 -0.3418 2.00000
71 -0.1446 2.00000
72 -0.0854 2.00001
73 1.5139 -0.00000
74 1.6734 -0.00000
75 2.1865 -0.00000
76 2.2206 -0.00000
77 2.3067 -0.00000
78 2.4088 -0.00000
79 2.5186 -0.00000
80 2.5821 -0.00000
81 2.7007 -0.00000
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90 3.7827 -0.00000
91 3.9337 -0.00000
92 3.9751 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.0332 2.00000
2 -20.4435 2.00000
3 -20.3502 2.00000
4 -20.3436 2.00000
5 -20.1558 2.00000
6 -19.6725 2.00000
7 -19.6553 2.00000
8 -10.5842 2.00000
9 -10.4080 2.00000
10 -10.1026 2.00000
11 -10.0167 2.00000
12 -9.6528 2.00000
13 -9.5180 2.00000
14 -9.4434 2.00000
15 -9.1394 2.00000
16 -8.9476 2.00000
17 -8.8865 2.00000
18 -8.8799 2.00000
19 -8.7932 2.00000
20 -8.3047 2.00000
21 -8.2568 2.00000
22 -8.1958 2.00000
23 -7.8529 2.00000
24 -7.0801 2.00000
25 -7.0611 2.00000
26 -6.7035 2.00000
27 -6.2254 2.00000
28 -5.8808 2.00000
29 -5.6451 2.00000
30 -5.5228 2.00000
31 -5.3561 2.00000
32 -5.2776 2.00000
33 -5.2376 2.00000
34 -5.0226 2.00000
35 -4.8186 2.00000
36 -4.7478 2.00000
37 -4.5408 2.00000
38 -4.3882 2.00000
39 -4.2326 2.00000
40 -4.2015 2.00000
41 -4.0366 2.00000
42 -3.9664 2.00000
43 -3.9258 2.00000
44 -3.8824 2.00000
45 -3.7998 2.00000
46 -3.4701 2.00000
47 -3.3979 2.00000
48 -3.2598 2.00000
49 -3.2340 2.00000
50 -3.1057 2.00000
51 -3.0051 2.00000
52 -2.8766 2.00000
53 -2.8153 2.00000
54 -2.6557 2.00000
55 -2.6286 2.00000
56 -2.3654 2.00000
57 -2.2413 2.00000
58 -2.0748 2.00000
59 -1.9977 2.00000
60 -1.8149 2.00000
61 -1.6778 2.00000
62 -1.4955 2.00000
63 -1.4074 2.00000
64 -1.3311 2.00000
65 -1.1907 2.00000
66 -0.9503 2.00000
67 -0.8978 2.00000
68 -0.7492 2.00000
69 -0.5731 2.00000
70 -0.4223 2.00000
71 -0.3157 2.00000
72 -0.0175 2.00009
73 1.6549 -0.00000
74 2.2851 -0.00000
75 2.3787 -0.00000
76 2.5431 -0.00000
77 2.5907 -0.00000
78 2.6842 -0.00000
79 2.7902 -0.00000
80 2.9336 -0.00000
81 3.0679 -0.00000
82 3.1355 -0.00000
83 3.2036 -0.00000
84 3.4460 -0.00000
85 3.5383 -0.00000
86 3.6318 -0.00000
87 3.7707 -0.00000
88 3.8995 -0.00000
89 4.0165 -0.00000
90 4.0749 -0.00000
91 4.1793 -0.00000
92 4.2831 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.042 26.571 0.001 0.001 0.000 0.002 0.001 0.000
26.571 37.080 0.001 0.001 0.000 0.002 0.002 0.000
0.001 0.001 4.273 -0.000 0.000 7.967 -0.001 0.000
0.001 0.001 -0.000 4.273 0.000 -0.001 7.967 0.000
0.000 0.000 0.000 0.000 4.273 0.000 0.000 7.967
0.002 0.002 7.967 -0.001 0.000 14.865 -0.001 0.000
0.001 0.002 -0.001 7.967 0.000 -0.001 14.865 0.000
0.000 0.000 0.000 0.000 7.967 0.000 0.000 14.865
total augmentation occupancy for first ion, spin component: 1
5.589 -2.096 0.018 0.034 -0.006 -0.006 -0.010 0.002
-2.096 0.899 -0.023 -0.034 0.004 0.006 0.008 -0.001
0.018 -0.023 2.991 0.011 -0.014 -0.672 -0.001 0.005
0.034 -0.034 0.011 2.913 -0.002 -0.001 -0.655 0.000
-0.006 0.004 -0.014 -0.002 2.915 0.005 0.000 -0.647
-0.006 0.006 -0.672 -0.001 0.005 0.159 -0.000 -0.002
-0.010 0.008 -0.001 -0.655 0.000 -0.000 0.155 -0.000
0.002 -0.001 0.005 0.000 -0.647 -0.002 -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 54.17790 54.17790 54.17790
Ewald 13715.87125-16379.87714 13643.39813 -29.27237 151.27803 -57.36469
Hartree 15164.41017-13879.78986 15018.56039 -34.26622 56.51030 -15.54014
E(xc) -534.29704 -535.08081 -533.51208 0.07383 0.29096 -0.12332
Local -30680.97014 28432.17377-30448.29574 67.13916 -188.92605 72.27615
n-local 698.82881 693.15219 688.28712 0.75341 1.14437 -2.44870
augment -87.39280 -83.53657 -85.77248 -0.37935 -1.02410 0.14624
Kinetic 1669.93996 1699.93843 1660.34073 -8.10300 -18.18657 3.93456
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.5681055 1.1579080 -2.8160284 -4.0545502 1.0869599 0.8801004
in kB 0.8655169 1.7640895 -4.2902598 -6.1771656 1.6559991 1.3408456
external PRESSURE = -0.5535511 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
-----------------------------------------------------------------------------------------------
-.584E-01 0.971E+02 0.311E+01 0.301E-01 -.974E+02 -.337E+01 0.282E-01 0.319E+00 0.259E+00 0.254E-05 -.474E-04 -.104E-04
-.396E-01 0.141E+02 0.702E+00 -.226E+00 -.140E+02 -.688E+00 0.265E+00 -.699E-01 -.298E-01 0.462E-05 0.179E-04 0.871E-05
0.812E+00 0.968E+02 -.335E+01 -.718E+00 -.972E+02 0.358E+01 -.763E-01 0.362E+00 -.238E+00 -.601E-06 -.385E-04 0.398E-05
0.131E+01 0.141E+02 0.335E+00 -.114E+01 -.142E+02 -.218E+00 -.138E+00 0.866E-01 -.124E+00 0.262E-04 0.372E-04 0.762E-05
0.385E+02 -.329E+03 0.302E+02 -.371E+02 0.330E+03 -.283E+02 -.149E+01 -.105E+01 -.183E+01 0.810E-04 -.885E-04 0.208E-05
-.929E+01 -.330E+03 -.394E+02 0.851E+01 0.331E+03 0.367E+02 0.803E+00 -.811E+00 0.267E+01 0.155E-03 -.268E-04 0.278E-05
0.137E+02 -.170E+03 -.848E+01 -.129E+02 0.169E+03 0.816E+01 -.750E+00 0.159E+00 0.395E+00 0.189E-04 0.100E-03 0.217E-05
0.339E+01 -.163E+03 0.117E+02 -.340E+01 0.163E+03 -.104E+02 -.551E-01 -.148E-01 -.139E+01 0.102E-03 0.107E-03 0.316E-04
0.381E+01 -.736E+02 -.274E+01 -.375E+01 0.743E+02 0.221E+01 -.413E-01 -.675E+00 0.495E+00 0.334E-05 0.603E-04 -.180E-04
0.202E+01 0.194E+03 0.500E+02 -.201E+01 -.192E+03 -.516E+02 -.181E-01 -.151E+01 0.165E+01 -.101E-04 -.138E-03 -.321E-04
0.168E+01 -.713E+02 0.138E+01 -.210E+01 0.716E+02 -.927E+00 0.423E+00 -.329E+00 -.548E+00 0.660E-04 0.864E-04 -.434E-05
0.287E+01 0.193E+03 -.499E+02 -.288E+01 -.192E+03 0.516E+02 0.179E-01 -.152E+01 -.171E+01 -.593E-05 -.128E-03 0.421E-04
0.440E+00 0.959E+02 0.265E+01 -.371E+00 -.961E+02 -.297E+01 -.654E-01 0.169E+00 0.319E+00 -.228E-05 -.311E-04 -.489E-05
0.262E+00 0.160E+02 -.780E+00 0.769E-01 -.157E+02 0.596E+00 -.319E+00 -.520E+00 0.183E+00 -.407E-05 0.828E-04 0.108E-04
-.383E+00 0.941E+02 -.336E+01 0.324E+00 -.945E+02 0.348E+01 0.486E-01 0.391E+00 -.127E+00 -.480E-07 -.445E-04 0.286E-05
-.135E+01 0.115E+02 0.272E+01 0.108E+01 -.115E+02 -.202E+01 0.255E+00 0.221E-01 -.696E+00 -.269E-04 0.363E-04 0.932E-05
-.281E+01 -.253E+03 0.251E+02 0.690E+01 0.252E+03 -.254E+02 -.437E+01 0.720E+00 0.142E+00 -.427E-04 -.138E-03 -.499E-05
-.160E+02 -.125E+03 0.695E+02 0.149E+02 0.123E+03 -.685E+02 0.132E+01 0.184E+01 -.899E+00 -.191E-04 -.122E-03 -.163E-03
0.115E+01 -.200E+03 0.828E+01 -.869E+00 0.199E+03 -.698E+01 -.118E+00 0.588E+00 -.143E+01 -.897E-04 0.831E-04 0.292E-04
-.491E+01 -.662E+02 -.347E+01 0.491E+01 0.669E+02 0.256E+01 0.727E-01 -.127E+01 0.989E+00 -.117E-04 0.110E-03 -.557E-04
0.280E+01 0.191E+03 0.503E+02 -.282E+01 -.189E+03 -.519E+02 0.218E-01 -.144E+01 0.162E+01 0.117E-04 -.222E-03 0.254E-04
-.188E+01 -.850E+02 -.523E+01 0.218E+01 0.844E+02 0.436E+01 -.258E+00 0.515E+00 0.790E+00 -.656E-04 0.781E-04 -.722E-05
0.202E+01 0.190E+03 -.502E+02 -.200E+01 -.189E+03 0.520E+02 -.288E-01 -.125E+01 -.176E+01 0.144E-05 -.177E-03 0.140E-04
-.589E+02 -.388E+03 0.182E+02 0.701E+02 0.411E+03 -.382E+02 -.102E+02 -.231E+02 0.182E+02 0.851E-04 -.509E-03 0.246E-03
-.160E+02 -.643E+03 -.369E+02 0.421E+02 0.663E+03 0.499E+02 -.278E+02 -.188E+02 -.131E+02 -.521E-03 -.962E-03 0.455E-04
-.260E+02 0.624E+03 0.507E+02 0.493E+02 -.645E+03 -.576E+02 -.233E+02 0.215E+02 0.679E+01 -.169E-04 -.450E-03 -.274E-04
-.260E+02 0.621E+03 -.504E+02 0.498E+02 -.641E+03 0.570E+02 -.238E+02 0.207E+02 -.657E+01 -.556E-05 -.444E-03 0.181E-04
-.256E+02 0.618E+03 0.511E+02 0.491E+02 -.639E+03 -.577E+02 -.236E+02 0.207E+02 0.660E+01 0.435E-04 -.532E-03 -.276E-04
-.256E+02 0.616E+03 -.510E+02 0.488E+02 -.637E+03 0.575E+02 -.233E+02 0.208E+02 -.645E+01 -.221E-05 -.471E-03 0.137E-04
-.356E+02 -.672E+03 0.586E+02 0.442E+02 0.668E+03 -.949E+02 -.933E+01 0.522E+01 0.370E+02 0.160E-03 0.112E-02 -.190E-03
0.834E+02 -.248E+03 -.250E+02 -.863E+02 0.247E+03 0.266E+02 0.399E+01 0.244E+01 -.136E+01 -.709E-05 -.573E-04 0.492E-04
0.410E+02 0.107E+03 -.317E+02 -.463E+02 -.108E+03 0.364E+02 0.525E+01 0.629E+00 -.474E+01 -.335E-04 -.749E-04 0.238E-04
0.417E+02 0.108E+03 0.312E+02 -.471E+02 -.109E+03 -.359E+02 0.531E+01 0.778E+00 0.470E+01 -.325E-04 -.765E-04 -.255E-04
0.416E+02 0.107E+03 -.309E+02 -.469E+02 -.108E+03 0.355E+02 0.529E+01 0.768E+00 -.468E+01 0.482E-04 -.728E-04 -.430E-04
0.410E+02 0.106E+03 0.308E+02 -.462E+02 -.107E+03 -.354E+02 0.525E+01 0.707E+00 0.468E+01 -.133E-04 -.747E-04 -.144E-04
0.709E+02 -.122E+03 -.250E+00 -.761E+02 0.123E+03 0.463E-01 0.681E+01 -.194E+01 0.421E+00 -.100E-03 -.177E-03 -.728E-05
-.408E+02 -.153E+03 -.450E+02 0.436E+02 0.156E+03 0.485E+02 -.393E+01 -.440E+01 -.422E+01 -.132E-04 -.124E-03 0.426E-05
0.122E+02 -.624E+02 -.854E+02 -.148E+02 0.627E+02 0.962E+02 0.226E+01 -.794E+00 -.904E+01 -.547E-04 0.204E-04 0.221E-03
-----------------------------------------------------------------------------------------------
0.115E+03 -.398E+02 -.269E+02 -.266E-13 0.419E-12 -.142E-13 -.115E+03 0.398E+02 0.270E+02 -.270E-03 -.329E-02 0.178E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21678 6.26816 1.97332 -0.001475 0.001828 0.000227
1.19980 8.21428 0.64141 -0.002165 0.010756 -0.016609
3.12502 6.27464 3.37901 0.017184 0.005890 -0.001185
3.13233 8.22844 4.70584 0.038691 -0.005547 -0.008746
1.53230 14.12253 1.51277 -0.035237 0.013985 0.019776
2.55094 14.11159 4.14357 0.026372 0.255284 -0.029852
1.20150 11.94865 0.67779 0.078211 0.058653 0.073856
3.08524 11.91980 4.73490 -0.067178 0.137617 -0.083445
1.16179 10.08875 2.06255 0.021727 -0.004865 -0.033411
1.23938 4.28092 0.66052 -0.000494 -0.021221 0.022859
3.15765 10.11600 3.28101 -0.005708 -0.038001 -0.097671
3.15260 4.28790 4.69525 0.003640 -0.020929 -0.028894
5.04058 6.29266 1.98644 0.001929 -0.052738 -0.006134
5.04542 8.23492 0.65693 0.018603 -0.187036 -0.001691
6.96455 6.30643 3.36542 -0.012331 0.004994 -0.006187
6.94305 8.25360 4.70759 -0.018773 0.003168 0.003617
0.32764 14.21151 3.56842 -0.287356 -0.260305 -0.134500
5.04178 12.07223 0.54955 0.166515 -0.509490 0.097453
7.00998 12.27528 4.66190 0.162014 -0.181605 -0.131776
5.08915 10.19629 1.93353 0.070976 -0.582306 0.080263
5.06931 4.31324 0.65669 0.000695 -0.034459 0.028328
6.92262 10.23737 3.41488 0.043644 -0.045211 -0.084953
6.98807 4.31856 4.69544 -0.010167 -0.024629 -0.020792
4.99047 13.27221 1.66024 1.019877 0.099290 -1.829718
7.39385 15.69019 4.05244 -1.751209 0.685074 -0.047667
1.31059 2.96673 1.72613 0.009494 0.026711 -0.032745
3.23480 2.97942 3.62142 0.007434 0.026666 0.030969
5.15131 3.00371 1.72854 -0.000488 -0.002857 -0.020286
7.05948 3.01543 3.61565 0.009467 0.029490 0.034165
4.34234 15.50870 1.95312 -0.693421 1.527046 0.742945
3.22798 14.78330 2.35747 1.083114 1.234105 0.192849
0.55547 2.90857 2.38657 -0.014433 0.001232 0.009783
2.47505 2.90064 2.96948 -0.009641 0.003860 -0.005655
4.39071 2.92568 2.38070 0.001405 -0.001710 0.001455
6.30085 2.94557 2.95941 -0.011582 0.001828 -0.012616
6.41761 15.93442 3.96923 1.679395 -0.622699 0.215425
4.86779 16.09870 2.57679 -1.149492 -1.045628 -0.734311
4.75293 13.32848 2.56368 -0.389235 -0.486244 1.814877
-----------------------------------------------------------------------------------
total drift: 0.052193 0.004914 0.048089
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -206.6555398391 eV
energy without entropy= -206.6575239136 energy(sigma->0) = -206.65620120
d Force = 0.6109477E+00[ 0.361E-01, 0.119E+01] d Energy = 0.5790035E+00 0.319E-01
d Force = 0.9160078E+02[ 0.888E+02, 0.944E+02] d Ewald = 0.9156762E+02 0.332E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.579003 1 .order -0.610948 -1.185750 -0.036145
(g-gl).g = 0.239E+01 g.g = 0.166E+01 gl.gl = 0.682E+01
g(Force) = 0.166E+01 g(Stress)= 0.000E+00 ortho =-0.189E+00
gamma = 0.35000
trial = 0.74207
opt step = 0.77028 (harmonic = 0.76540) maximal distance =0.16894347
next E = -206.656225 (d E = -0.57969)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.2138369E-03 (-0.3868642E-01)
number of electron 144.0000045 magnetization
augmentation part -0.5648383 magnetization
free energy = -0.206655320251E+03 energy without entropy= -0.206657302824E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 2) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.9623855E-03 (-0.1083485E-02)
number of electron 144.0000045 magnetization
augmentation part -0.5657354 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7705
0.7705
free energy = -0.206656282636E+03 energy without entropy= -0.206658265412E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 3) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.4555897E-04 (-0.2223312E-04)
number of electron 144.0000045 magnetization
augmentation part -0.5655693 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2370
1.2370 1.2370
free energy = -0.206656237077E+03 energy without entropy= -0.206658219684E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 4) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1691232E-04 (-0.7533091E-05)
number of electron 144.0000045 magnetization
augmentation part -0.5655051 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3345
2.0600 0.9718 0.9718
free energy = -0.206656220165E+03 energy without entropy= -0.206658202632E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 5) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.6371914E-05 (-0.6797186E-05)
number of electron 144.0000045 magnetization
augmentation part -0.5655051 magnetization
free energy = -0.206656226537E+03 energy without entropy= -0.206658209130E+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 -88.5619 2 -88.6045 3 -88.5649 4 -88.6305 5 -88.4360
6 -88.2888 7 -88.5023 8 -88.4030 9 -88.4992 10 -88.9571
11 -88.5903 12 -88.9620 13 -88.5382 14 -88.5176 15 -88.5787
16 -88.5917 17 -89.1786 18 -89.1011 19 -88.7206 20 -88.4754
21 -88.9502 22 -88.6419 23 -88.9663 24 -76.0806 25 -76.0746
26 -75.7954 27 -75.8105 28 -75.7960 29 -75.7970 30 -76.5499
31 -33.0029 32 -39.1283 33 -39.1564 34 -39.1333 35 -39.1123
36 -40.0454 37 -40.3699 38 -41.0057
E-fermi : 0.6059 XC(G=0): -5.5689 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.0091 2.00000
2 -20.5303 2.00000
3 -20.4382 2.00000
4 -20.1504 2.00000
5 -19.9980 2.00000
6 -19.9956 2.00000
7 -19.4966 2.00000
8 -11.2635 2.00000
9 -10.7892 2.00000
10 -10.4215 2.00000
11 -10.0196 2.00000
12 -9.3688 2.00000
13 -9.2671 2.00000
14 -9.1719 2.00000
15 -9.1007 2.00000
16 -8.8365 2.00000
17 -8.7124 2.00000
18 -8.5660 2.00000
19 -8.2350 2.00000
20 -8.0036 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 54.17790 54.17790 54.17790
Ewald 13712.71374-16378.63712 13641.94461 -28.91551 150.56915 -56.98530
Hartree 15161.53381-13877.85363 15015.99132 -34.10092 56.01336 -15.40059
E(xc) -534.28022 -535.06217 -533.48879 0.07453 0.29112 -0.12185
Local -30675.07787 28428.85031-30444.09263 66.55723 -187.69370 71.77886
n-local 698.93448 693.16784 688.32098 0.77168 1.12484 -2.44925
augment -87.39818 -83.53311 -85.78570 -0.37909 -1.02576 0.14579
Kinetic 1669.85010 1699.88629 1660.12426 -8.10185 -18.21274 3.91971
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.4537599 0.9963026 -2.8080418 -4.0939207 1.0662723 0.8873707
in kB 0.6913097 1.5178814 -4.2780921 -6.2371471 1.6244811 1.3519221
external PRESSURE = -0.6896337 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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-----------------------------------------------------------------------------------------------
0.115E+03 -.398E+02 -.270E+02 0.533E-13 -.547E-12 0.000E+00 -.115E+03 0.398E+02 0.271E+02 0.933E-02 -.129E-01 -.106E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21678 6.26817 1.97335 -0.001377 0.002140 -0.000292
1.19981 8.21426 0.64136 -0.002239 0.011887 -0.016230
3.12504 6.27465 3.37897 0.017437 0.006334 -0.000503
3.13237 8.22845 4.70590 0.039227 -0.005665 -0.010214
1.53240 14.12286 1.51307 -0.041206 0.009270 0.015594
2.54940 14.11278 4.14422 0.050271 0.234881 -0.026875
1.20168 11.94884 0.67790 0.077705 0.057336 0.073439
3.08562 11.91908 4.73520 -0.076825 0.154021 -0.089129
1.16183 10.08872 2.06257 0.021832 -0.004242 -0.035071
1.23938 4.28093 0.66048 -0.000330 -0.022110 0.024311
3.15773 10.11601 3.28091 -0.007345 -0.039303 -0.099416
3.15261 4.28792 4.69529 0.003759 -0.021972 -0.030716
5.04058 6.29261 1.98640 0.002102 -0.053352 -0.005766
5.04543 8.23479 0.65705 0.018891 -0.191053 -0.003930
6.96453 6.30643 3.36541 -0.012277 0.005570 -0.006065
6.94304 8.25362 4.70760 -0.018961 0.003053 0.003304
0.32695 14.21113 3.56855 -0.289858 -0.262743 -0.142422
5.04263 12.06894 0.54816 0.157336 -0.462354 0.127653
7.00984 12.27515 4.66174 0.170389 -0.184987 -0.133569
5.08921 10.19569 1.93328 0.071767 -0.592505 0.086731
5.06930 4.31325 0.65670 0.000979 -0.035493 0.029271
6.92269 10.23735 3.41477 0.044280 -0.045944 -0.085898
6.98805 4.31858 4.69546 -0.009968 -0.025670 -0.022249
4.99225 13.26840 1.66115 1.036886 0.110411 -1.928213
7.39492 15.69017 4.05258 -1.816730 0.704845 -0.049928
1.31058 2.96670 1.72614 0.010368 0.028553 -0.034510
3.23479 2.97940 3.62140 0.008058 0.028808 0.032588
5.15132 3.00365 1.72854 -0.000393 -0.001377 -0.021209
7.05948 3.01541 3.61563 0.010279 0.031424 0.035835
4.34075 15.51489 1.95095 -0.730964 1.435995 0.813143
3.22679 14.78363 2.35809 1.161450 1.295764 0.161254
0.55547 2.90858 2.38657 -0.014949 0.001403 0.010280
2.47505 2.90065 2.96947 -0.009989 0.004055 -0.006032
4.39071 2.92569 2.38070 0.001548 -0.001590 0.001495
6.30086 2.94558 2.95941 -0.012122 0.001941 -0.013182
6.41686 15.93412 3.96924 1.736245 -0.633120 0.220687
4.86838 16.10098 2.57872 -1.176371 -1.068710 -0.769156
4.75357 13.32741 2.56264 -0.418903 -0.475503 1.894992
-----------------------------------------------------------------------------------
total drift: 0.047289 -0.009025 0.049623
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -206.6562265371 eV
energy without entropy= -206.6582091302 energy(sigma->0) = -206.65688740
d Force = 0.6289222E-03[-0.116E-03, 0.137E-02] d Energy = 0.6866979E-03-0.578E-04
d Force = 0.3370992E+01[ 0.337E+01, 0.337E+01] d Ewald = 0.3370991E+01 0.716E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 1) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.9430376E+00 (-0.2472932E+02)
number of electron 144.0000000 magnetization
augmentation part -0.5443821 magnetization
free energy = -0.205713182592E+03 energy without entropy= -0.205715202153E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 2) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.1104998E+01 (-0.1219255E+01)
number of electron 144.0000000 magnetization
augmentation part -0.5237492 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6560
0.6560
free energy = -0.206818180822E+03 energy without entropy= -0.206820166682E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 3) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) : 0.8700485E-01 (-0.2549486E-01)
number of electron 143.9999999 magnetization
augmentation part -0.5278998 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1191
1.1191 1.1191
free energy = -0.206731175974E+03 energy without entropy= -0.206733160795E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 4) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.2662667E-01 (-0.3156125E-01)
number of electron 143.9999998 magnetization
augmentation part -0.5663492 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0064
1.1636 1.1636 0.6920
free energy = -0.206704549300E+03 energy without entropy= -0.206706536431E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 5) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.7796364E-04 (-0.4701035E-02)
number of electron 143.9999998 magnetization
augmentation part -0.5712224 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1719
1.8510 0.9515 0.9515 0.9334
free energy = -0.206704627264E+03 energy without entropy= -0.206706614105E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 6) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.6749194E-03 (-0.1908078E-02)
number of electron 143.9999999 magnetization
augmentation part -0.5631323 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2157
2.0253 1.2470 0.9173 0.9445 0.9445
free energy = -0.206703952344E+03 energy without entropy= -0.206705938271E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 7) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.7464791E-03 (-0.4644206E-03)
number of electron 143.9999999 magnetization
augmentation part -0.5611502 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2622
2.3775 0.9830 0.9830 1.2340 1.2340 0.7616
free energy = -0.206704698823E+03 energy without entropy= -0.206706686716E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 8) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.1235372E-03 (-0.6917650E-04)
number of electron 143.9999999 magnetization
augmentation part -0.5605989 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2466
2.3681 1.3873 1.3873 0.9422 0.9422 0.7831 0.9160
free energy = -0.206704822361E+03 energy without entropy= -0.206706811017E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 9) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.8325817E-04 (-0.6731248E-04)
number of electron 143.9999999 magnetization
augmentation part -0.5623239 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2740
2.5240 1.3860 1.3860 1.0439 1.0439 1.0220 1.0220 0.7639
free energy = -0.206704905619E+03 energy without entropy= -0.206706893897E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 10) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.7057998E-04 (-0.2727959E-04)
number of electron 143.9999999 magnetization
augmentation part -0.5622083 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2512
2.6046 1.8118 1.0349 1.0349 1.1711 0.9369 0.9369 0.8647 0.8647
free energy = -0.206704976199E+03 energy without entropy= -0.206706964451E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 11) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.5596061E-04 (-0.5320822E-05)
number of electron 143.9999999 magnetization
augmentation part -0.5619133 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2750
2.6194 2.0007 1.0481 1.0481 0.9748 0.9748 1.1948 1.1238 0.9970 0.7687
free energy = -0.206705032159E+03 energy without entropy= -0.206707020527E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 12) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.8440253E-04 (-0.4057428E-05)
number of electron 143.9999999 magnetization
augmentation part -0.5618004 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3075
2.6691 2.3488 1.5518 1.0202 1.0202 0.9715 0.9715 1.2868 0.9743 0.8404
0.7280
free energy = -0.206705116562E+03 energy without entropy= -0.206707104953E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 13) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.8095218E-04 (-0.1321279E-05)
number of electron 143.9999999 magnetization
augmentation part -0.5617493 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4078
3.5818 2.6055 1.6112 1.4600 1.0149 1.0149 0.9845 0.9845 1.0019 1.0019
0.8432 0.7894
free energy = -0.206705197514E+03 energy without entropy= -0.206707185918E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 14) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4273134E-04 (-0.1351721E-05)
number of electron 143.9999999 magnetization
augmentation part -0.5617151 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4162
4.0367 2.5846 1.5593 1.5593 1.0168 1.0168 1.0199 1.0199 1.0431 1.0431
0.8820 0.8820 0.7469
free energy = -0.206705240245E+03 energy without entropy= -0.206707228640E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 15) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.1436670E-04 (-0.3262604E-06)
number of electron 143.9999999 magnetization
augmentation part -0.5617823 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4698
4.7631 2.5744 1.7791 1.7791 1.0150 1.0150 1.0862 1.0862 0.9748 0.9748
0.7777 0.9313 0.9313 0.8893
free energy = -0.206705254612E+03 energy without entropy= -0.206707243043E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 16) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.9076895E-05 (-0.1450129E-06)
number of electron 143.9999999 magnetization
augmentation part -0.5617823 magnetization
free energy = -0.206705263689E+03 energy without entropy= -0.206707252116E+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 -88.6142 2 -88.6543 3 -88.6163 4 -88.6895 5 -88.5367
6 -88.4330 7 -88.5769 8 -88.4601 9 -88.5468 10 -89.0042
11 -88.6450 12 -89.0079 13 -88.5840 14 -88.5650 15 -88.6324
16 -88.6532 17 -89.3012 18 -89.0795 19 -88.7965 20 -88.5304
21 -88.9941 22 -88.7013 23 -89.0144 24 -76.0251 25 -75.9849
26 -75.8481 27 -75.8610 28 -75.8474 29 -75.8512 30 -76.6951
31 -33.1588 32 -39.1660 33 -39.1943 34 -39.1789 35 -39.1497
36 -41.4002 37 -41.1276 38 -39.6748
E-fermi : 0.5508 XC(G=0): -5.5690 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.1902 2.00000
2 -20.5798 2.00000
3 -20.5437 2.00000
4 -20.0708 2.00000
5 -20.0480 2.00000
6 -20.0469 2.00000
7 -19.5489 2.00000
8 -11.3197 2.00000
9 -10.8462 2.00000
10 -10.4011 2.00000
11 -9.8734 2.00000
12 -9.4300 2.00000
13 -9.3367 2.00000
14 -9.2372 2.00000
15 -9.1012 2.00000
16 -8.9006 2.00000
17 -8.7878 2.00000
18 -8.6242 2.00000
19 -8.2639 2.00000
20 -8.0519 2.00000
21 -8.0044 2.00000
22 -7.9070 2.00000
23 -7.5649 2.00000
24 -7.1854 2.00000
25 -7.0975 2.00000
26 -6.7935 2.00000
27 -6.4764 2.00000
28 -6.3157 2.00000
29 -6.2314 2.00000
30 -5.8899 2.00000
31 -5.5914 2.00000
32 -5.4975 2.00000
33 -5.3185 2.00000
34 -5.2041 2.00000
35 -4.9761 2.00000
36 -4.7432 2.00000
37 -4.7124 2.00000
38 -4.4528 2.00000
39 -4.0986 2.00000
40 -3.9039 2.00000
41 -3.8870 2.00000
42 -3.8797 2.00000
43 -3.8684 2.00000
44 -3.8037 2.00000
45 -3.5753 2.00000
46 -3.4853 2.00000
47 -3.4695 2.00000
48 -3.4587 2.00000
49 -3.2996 2.00000
50 -3.2290 2.00000
51 -3.0154 2.00000
52 -2.9700 2.00000
53 -2.8109 2.00000
54 -2.6326 2.00000
55 -2.5147 2.00000
56 -2.3957 2.00000
57 -2.2304 2.00000
58 -2.2032 2.00000
59 -2.0993 2.00000
60 -2.0088 2.00000
61 -1.6501 2.00000
62 -1.5195 2.00000
63 -1.4410 2.00000
64 -1.4160 2.00000
65 -1.1705 2.00000
66 -1.0805 2.00000
67 -0.8757 2.00000
68 -0.5192 2.00000
69 -0.4655 2.00000
70 -0.3984 2.00000
71 -0.0118 2.00051
72 0.3828 1.99926
73 1.3252 -0.00000
74 1.4665 -0.00000
75 1.5876 -0.00000
76 1.7171 -0.00000
77 1.8409 -0.00000
78 1.8531 -0.00000
79 1.8937 -0.00000
80 2.0722 -0.00000
81 2.1985 -0.00000
82 2.4604 -0.00000
83 2.6233 -0.00000
84 2.6718 -0.00000
85 2.9594 -0.00000
86 3.1277 -0.00000
87 3.2436 -0.00000
88 3.3278 -0.00000
89 3.4055 -0.00000
90 3.4767 -0.00000
91 3.5180 -0.00000
92 3.8055 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.1898 2.00000
2 -20.5438 2.00000
3 -20.4260 2.00000
4 -20.4176 2.00000
5 -20.0707 2.00000
6 -19.6971 2.00000
7 -19.6816 2.00000
8 -10.9800 2.00000
9 -10.7399 2.00000
10 -10.5288 2.00000
11 -10.1322 2.00000
12 -9.9246 2.00000
13 -9.6808 2.00000
14 -9.4474 2.00000
15 -9.1547 2.00000
16 -8.8675 2.00000
17 -8.5400 2.00000
18 -8.2436 2.00000
19 -8.2281 2.00000
20 -8.1644 2.00000
21 -7.8096 2.00000
22 -7.4569 2.00000
23 -7.4127 2.00000
24 -7.2443 2.00000
25 -7.0921 2.00000
26 -6.7295 2.00000
27 -6.3815 2.00000
28 -6.3735 2.00000
29 -6.3606 2.00000
30 -5.9529 2.00000
31 -5.6955 2.00000
32 -5.4558 2.00000
33 -5.2440 2.00000
34 -4.9775 2.00000
35 -4.7115 2.00000
36 -4.6357 2.00000
37 -4.2747 2.00000
38 -4.2606 2.00000
39 -4.2332 2.00000
40 -4.1060 2.00000
41 -3.9671 2.00000
42 -3.7692 2.00000
43 -3.7555 2.00000
44 -3.7375 2.00000
45 -3.6409 2.00000
46 -3.5392 2.00000
47 -3.4952 2.00000
48 -3.4388 2.00000
49 -3.2495 2.00000
50 -3.1837 2.00000
51 -2.9771 2.00000
52 -2.9556 2.00000
53 -2.7400 2.00000
54 -2.6824 2.00000
55 -2.5882 2.00000
56 -2.5059 2.00000
57 -2.4038 2.00000
58 -2.1896 2.00000
59 -2.0683 2.00000
60 -2.0246 2.00000
61 -2.0132 2.00000
62 -1.9308 2.00000
63 -1.8270 2.00000
64 -1.6747 2.00000
65 -1.4507 2.00000
66 -1.2534 2.00000
67 -1.1726 2.00000
68 -1.0980 2.00000
69 -1.0485 2.00000
70 -0.6959 2.00000
71 -0.5164 2.00000
72 -0.3067 2.00000
73 1.2915 -0.00000
74 1.5598 -0.00000
75 1.6510 -0.00000
76 1.8274 -0.00000
77 2.0505 -0.00000
78 2.2150 -0.00000
79 2.4340 -0.00000
80 2.7169 -0.00000
81 2.8521 -0.00000
82 2.9539 -0.00000
83 3.1587 -0.00000
84 3.3479 -0.00000
85 3.4630 -0.00000
86 3.5008 -0.00000
87 3.5837 -0.00000
88 3.6537 -0.00000
89 3.7147 -0.00000
90 3.8515 -0.00000
91 4.0623 -0.00000
92 4.2358 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.1895 2.00000
2 -20.5485 2.00000
3 -20.5435 2.00000
4 -20.0682 2.00000
5 -20.0461 2.00000
6 -20.0449 2.00000
7 -19.5919 2.00000
8 -10.8999 2.00000
9 -10.5183 2.00000
10 -10.1307 2.00000
11 -9.7704 2.00000
12 -9.5446 2.00000
13 -9.3532 2.00000
14 -9.2930 2.00000
15 -9.1696 2.00000
16 -9.1214 2.00000
17 -9.0054 2.00000
18 -8.8422 2.00000
19 -8.5971 2.00000
20 -8.3514 2.00000
21 -8.2206 2.00000
22 -8.0116 2.00000
23 -7.7009 2.00000
24 -7.2279 2.00000
25 -7.1791 2.00000
26 -6.9112 2.00000
27 -6.4968 2.00000
28 -6.3494 2.00000
29 -6.1159 2.00000
30 -5.7847 2.00000
31 -5.7304 2.00000
32 -5.6806 2.00000
33 -5.5709 2.00000
34 -5.3256 2.00000
35 -4.9433 2.00000
36 -4.9038 2.00000
37 -4.6760 2.00000
38 -4.5191 2.00000
39 -4.4289 2.00000
40 -4.4173 2.00000
41 -4.1310 2.00000
42 -4.0826 2.00000
43 -3.7954 2.00000
44 -3.6949 2.00000
45 -3.6591 2.00000
46 -3.5536 2.00000
47 -3.4219 2.00000
48 -3.3426 2.00000
49 -3.2694 2.00000
50 -3.0720 2.00000
51 -2.7499 2.00000
52 -2.6636 2.00000
53 -2.5889 2.00000
54 -2.4411 2.00000
55 -2.2795 2.00000
56 -2.0951 2.00000
57 -1.9177 2.00000
58 -1.7869 2.00000
59 -1.6904 2.00000
60 -1.6163 2.00000
61 -1.5140 2.00000
62 -1.2994 2.00000
63 -1.1815 2.00000
64 -1.0936 2.00000
65 -0.9349 2.00000
66 -0.8103 2.00000
67 -0.7042 2.00000
68 -0.6310 2.00000
69 -0.5998 2.00000
70 -0.4031 2.00000
71 -0.1912 2.00000
72 -0.1487 2.00001
73 1.3911 -0.00000
74 1.6154 -0.00000
75 2.1065 -0.00000
76 2.1540 -0.00000
77 2.2616 -0.00000
78 2.3659 -0.00000
79 2.4468 -0.00000
80 2.5250 -0.00000
81 2.6410 -0.00000
82 2.7462 -0.00000
83 2.7740 -0.00000
84 2.8909 -0.00000
85 3.0663 -0.00000
86 3.2447 -0.00000
87 3.3709 -0.00000
88 3.5051 -0.00000
89 3.5770 -0.00000
90 3.8010 -0.00000
91 3.8686 -0.00000
92 3.9247 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.1892 2.00000
2 -20.5435 2.00000
3 -20.4020 2.00000
4 -20.3936 2.00000
5 -20.0680 2.00000
6 -19.7247 2.00000
7 -19.7094 2.00000
8 -10.5870 2.00000
9 -10.3631 2.00000
10 -10.1573 2.00000
11 -9.9662 2.00000
12 -9.7433 2.00000
13 -9.5882 2.00000
14 -9.4606 2.00000
15 -9.2077 2.00000
16 -8.9887 2.00000
17 -8.9515 2.00000
18 -8.9461 2.00000
19 -8.8489 2.00000
20 -8.3409 2.00000
21 -8.3134 2.00000
22 -8.2541 2.00000
23 -7.7919 2.00000
24 -7.1330 2.00000
25 -7.1112 2.00000
26 -6.7666 2.00000
27 -6.3008 2.00000
28 -5.9344 2.00000
29 -5.7023 2.00000
30 -5.5837 2.00000
31 -5.4350 2.00000
32 -5.3261 2.00000
33 -5.2816 2.00000
34 -4.9464 2.00000
35 -4.8914 2.00000
36 -4.7684 2.00000
37 -4.5936 2.00000
38 -4.4104 2.00000
39 -4.2725 2.00000
40 -4.2100 2.00000
41 -4.0781 2.00000
42 -4.0137 2.00000
43 -3.9833 2.00000
44 -3.9037 2.00000
45 -3.8306 2.00000
46 -3.5609 2.00000
47 -3.4354 2.00000
48 -3.3266 2.00000
49 -3.2857 2.00000
50 -3.1565 2.00000
51 -3.0515 2.00000
52 -2.9883 2.00000
53 -2.8641 2.00000
54 -2.7079 2.00000
55 -2.6778 2.00000
56 -2.4325 2.00000
57 -2.3040 2.00000
58 -2.1376 2.00000
59 -2.0403 2.00000
60 -1.8883 2.00000
61 -1.7749 2.00000
62 -1.5720 2.00000
63 -1.4745 2.00000
64 -1.4065 2.00000
65 -1.2448 2.00000
66 -1.0084 2.00000
67 -0.9722 2.00000
68 -0.7946 2.00000
69 -0.6336 2.00000
70 -0.5050 2.00000
71 -0.3936 2.00000
72 -0.0701 2.00010
73 1.5244 -0.00000
74 2.1955 -0.00000
75 2.3002 -0.00000
76 2.4766 -0.00000
77 2.5592 -0.00000
78 2.6194 -0.00000
79 2.7121 -0.00000
80 2.8768 -0.00000
81 3.0146 -0.00000
82 3.1009 -0.00000
83 3.1807 -0.00000
84 3.3202 -0.00000
85 3.4807 -0.00000
86 3.6710 -0.00000
87 3.7266 -0.00000
88 3.8595 -0.00000
89 3.9588 -0.00000
90 4.0377 -0.00000
91 4.2018 -0.00000
92 4.2292 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.048 26.580 0.001 0.001 0.000 0.002 0.001 0.000
26.580 37.093 0.001 0.001 0.000 0.002 0.002 0.000
0.001 0.001 4.274 -0.000 0.000 7.969 -0.001 0.000
0.001 0.001 -0.000 4.274 0.000 -0.001 7.969 0.000
0.000 0.000 0.000 0.000 4.274 0.000 0.000 7.969
0.002 0.002 7.969 -0.001 0.000 14.869 -0.001 0.000
0.001 0.002 -0.001 7.969 0.000 -0.001 14.869 0.000
0.000 0.000 0.000 0.000 7.969 0.000 0.000 14.868
total augmentation occupancy for first ion, spin component: 1
5.584 -2.093 0.018 0.036 -0.006 -0.005 -0.010 0.002
-2.093 0.898 -0.023 -0.035 0.004 0.006 0.008 -0.001
0.018 -0.023 2.987 0.012 -0.014 -0.670 -0.001 0.005
0.036 -0.035 0.012 2.911 -0.002 -0.001 -0.654 0.000
-0.006 0.004 -0.014 -0.002 2.915 0.005 0.000 -0.647
-0.005 0.006 -0.670 -0.001 0.005 0.159 -0.000 -0.002
-0.010 0.008 -0.001 -0.654 0.000 -0.000 0.155 -0.000
0.002 -0.001 0.005 0.000 -0.647 -0.002 -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 54.17790 54.17790 54.17790
Ewald 13626.01462-16301.95932 13553.85394 -7.57054 133.92413 -42.11703
Hartree 15063.53807-13794.96045 14925.92888 -25.88663 48.25434 -12.89776
E(xc) -534.26634 -535.08290 -533.42807 0.09033 0.23695 -0.10120
Local -30484.28721 28267.87003-30269.29869 37.15775 -164.51893 58.74711
n-local 697.56186 692.98983 688.97949 1.41882 0.96030 -3.33757
augment -87.53466 -83.49687 -85.69926 -0.40439 -0.95067 0.02960
Kinetic 1669.57554 1700.02166 1659.49535 -8.38603 -16.10346 3.82308
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.7797746 -0.4401278 -5.9904636 -3.5807032 1.8026700 4.1462230
in kB 7.2820554 -0.6705410 -9.1265574 -5.4552528 2.7463937 6.3168303
external PRESSURE = -0.8383477 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
-----------------------------------------------------------------------------------------------
-.107E+00 0.966E+02 0.309E+01 0.790E-01 -.969E+02 -.336E+01 0.293E-01 0.340E+00 0.252E+00 0.117E-05 -.534E-04 -.153E-04
-.270E+00 0.133E+02 0.859E+00 -.396E-02 -.131E+02 -.802E+00 0.275E+00 -.111E+00 -.734E-01 -.810E-06 0.803E-05 0.101E-04
0.105E+01 0.963E+02 -.340E+01 -.954E+00 -.967E+02 0.365E+01 -.793E-01 0.366E+00 -.243E+00 -.212E-04 -.605E-04 0.189E-04
0.175E+01 0.130E+02 0.443E+00 -.161E+01 -.131E+02 -.338E+00 -.122E+00 0.132E+00 -.137E+00 -.251E-04 -.139E-04 -.231E-05
0.336E+02 -.327E+03 0.285E+02 -.325E+02 0.328E+03 -.270E+02 -.874E+00 -.928E+00 -.141E+01 -.112E-03 0.174E-03 -.112E-04
-.123E+02 -.329E+03 -.372E+02 0.114E+02 0.330E+03 0.349E+02 0.136E+01 -.114E+01 0.217E+01 0.102E-03 0.225E-03 -.135E-04
0.117E+02 -.172E+03 -.853E+01 -.108E+02 0.172E+03 0.827E+01 -.841E+00 0.177E+00 0.316E+00 -.387E-04 0.413E-03 0.498E-04
0.415E+01 -.169E+03 0.126E+02 -.389E+01 0.168E+03 -.111E+02 -.378E+00 0.588E+00 -.169E+01 0.237E-05 0.446E-03 0.148E-04
0.297E+01 -.755E+02 -.267E+01 -.291E+01 0.761E+02 0.216E+01 -.337E-01 -.653E+00 0.417E+00 -.902E-05 0.157E-03 -.181E-04
0.205E+01 0.193E+03 0.501E+02 -.203E+01 -.192E+03 -.518E+02 -.204E-01 -.145E+01 0.161E+01 -.457E-05 -.118E-03 -.814E-04
0.215E+01 -.740E+02 0.155E+01 -.269E+01 0.744E+02 -.994E+00 0.478E+00 -.403E+00 -.632E+00 -.321E-04 0.140E-03 -.235E-04
0.296E+01 0.193E+03 -.501E+02 -.297E+01 -.191E+03 0.517E+02 0.145E-01 -.146E+01 -.167E+01 -.177E-04 -.123E-03 0.789E-04
0.496E+00 0.960E+02 0.241E+01 -.428E+00 -.962E+02 -.278E+01 -.659E-01 0.112E+00 0.388E+00 -.113E-05 -.691E-04 -.348E-05
0.542E+00 0.166E+02 0.843E-01 -.198E+00 -.162E+02 -.998E-01 -.333E+00 -.723E+00 -.800E-01 0.514E-06 -.145E-04 -.181E-04
-.616E+00 0.937E+02 -.344E+01 0.555E+00 -.941E+02 0.356E+01 0.527E-01 0.405E+00 -.118E+00 0.209E-04 -.620E-04 0.186E-04
-.180E+01 0.108E+02 0.286E+01 0.156E+01 -.109E+02 -.214E+01 0.240E+00 0.599E-01 -.724E+00 0.267E-04 -.448E-05 -.227E-05
-.151E+01 -.257E+03 0.233E+02 0.574E+01 0.255E+03 -.239E+02 -.476E+01 0.238E+01 0.622E+00 -.272E-03 0.406E-03 0.146E-04
-.101E+02 -.121E+03 0.693E+02 0.900E+01 0.120E+03 -.676E+02 0.112E+01 0.884E+00 -.187E+01 0.716E-04 0.110E-02 0.500E-03
-.392E+00 -.202E+03 0.927E+01 0.405E+00 0.201E+03 -.778E+01 0.236E+00 0.756E+00 -.159E+01 -.447E-04 0.548E-03 0.505E-04
-.364E+01 -.662E+02 -.557E+01 0.366E+01 0.668E+02 0.438E+01 0.466E-01 -.124E+01 0.144E+01 0.144E-04 0.227E-03 0.107E-04
0.284E+01 0.190E+03 0.505E+02 -.286E+01 -.189E+03 -.520E+02 0.208E-01 -.144E+01 0.155E+01 -.287E-05 -.168E-03 -.625E-04
-.247E+01 -.861E+02 -.519E+01 0.287E+01 0.856E+02 0.435E+01 -.302E+00 0.410E+00 0.735E+00 0.327E-04 0.171E-03 -.202E-04
0.199E+01 0.189E+03 -.504E+02 -.197E+01 -.188E+03 0.521E+02 -.245E-01 -.118E+01 -.172E+01 0.906E-05 -.150E-03 0.528E-04
-.470E+02 -.407E+03 0.701E+00 0.584E+02 0.431E+03 -.111E+02 -.118E+02 -.223E+02 0.139E+02 0.262E-03 0.130E-02 -.108E-03
-.296E+02 -.633E+03 -.361E+02 0.656E+02 0.649E+03 0.490E+02 -.318E+02 -.183E+02 -.128E+02 -.726E-03 -.395E-03 0.185E-03
-.259E+02 0.624E+03 0.504E+02 0.491E+02 -.645E+03 -.571E+02 -.232E+02 0.215E+02 0.675E+01 -.912E-05 -.618E-03 -.762E-04
-.258E+02 0.620E+03 -.501E+02 0.495E+02 -.641E+03 0.566E+02 -.237E+02 0.207E+02 -.654E+01 -.156E-04 -.621E-03 0.829E-04
-.255E+02 0.618E+03 0.509E+02 0.491E+02 -.639E+03 -.575E+02 -.235E+02 0.208E+02 0.662E+01 -.756E-05 -.677E-03 -.717E-04
-.256E+02 0.615E+03 -.507E+02 0.487E+02 -.636E+03 0.571E+02 -.232E+02 0.208E+02 -.643E+01 -.332E-05 -.609E-03 0.718E-04
-.262E+02 -.657E+03 0.684E+02 0.267E+02 0.659E+03 -.110E+03 -.297E+01 -.274E+01 0.405E+02 0.742E-03 0.927E-04 0.288E-03
0.719E+02 -.236E+03 -.255E+02 -.747E+02 0.235E+03 0.270E+02 0.353E+01 0.265E+01 -.162E+01 0.137E-03 -.162E-03 0.829E-04
0.409E+02 0.107E+03 -.316E+02 -.461E+02 -.108E+03 0.363E+02 0.522E+01 0.630E+00 -.471E+01 -.650E-04 -.118E-03 0.498E-04
0.416E+02 0.108E+03 0.311E+02 -.469E+02 -.109E+03 -.358E+02 0.528E+01 0.776E+00 0.468E+01 -.604E-04 -.120E-03 -.413E-04
0.415E+02 0.107E+03 -.309E+02 -.468E+02 -.108E+03 0.355E+02 0.528E+01 0.758E+00 -.467E+01 -.284E-04 -.121E-03 0.164E-04
0.408E+02 0.106E+03 0.307E+02 -.460E+02 -.107E+03 -.353E+02 0.521E+01 0.706E+00 0.466E+01 -.400E-04 -.118E-03 -.282E-04
0.838E+02 -.121E+03 0.132E+01 -.979E+02 0.124E+03 -.228E+01 0.101E+02 -.247E+01 0.711E+00 -.186E-05 -.199E-03 -.102E-04
-.494E+02 -.144E+03 -.540E+02 0.554E+02 0.149E+03 0.609E+02 -.539E+01 -.430E+01 -.590E+01 0.172E-03 -.124E-03 0.132E-03
0.128E+02 -.652E+02 -.701E+02 -.137E+02 0.650E+02 0.730E+02 0.163E+01 -.658E+00 -.569E+01 0.187E-03 0.112E-03 -.508E-03
-----------------------------------------------------------------------------------------------
0.113E+03 -.346E+02 -.269E+02 -.213E-13 0.469E-12 -.711E-13 -.113E+03 0.346E+02 0.269E+02 0.243E-03 0.798E-03 0.614E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21671 6.26839 1.97380 0.000508 0.006615 -0.010781
1.19990 8.21437 0.63990 -0.000477 0.014405 -0.016952
3.12597 6.27500 3.37826 0.013632 0.000352 0.009346
3.13458 8.22843 4.70661 0.023854 -0.006328 -0.031991
1.53262 14.12895 1.51887 0.190260 0.164754 0.126821
2.52464 14.14192 4.15452 0.448850 -0.022101 -0.055835
1.20765 11.95416 0.68256 0.065601 0.008604 0.062616
3.08948 11.91222 4.73718 -0.121979 0.366442 -0.220976
1.16332 10.08812 2.06164 0.028400 -0.034240 -0.091426
1.23929 4.28036 0.66075 -0.000582 0.009268 -0.003551
3.15896 10.11468 3.27551 -0.060099 -0.041862 -0.073926
3.15292 4.28757 4.69481 0.002210 0.005488 -0.002880
5.04066 6.28980 1.98544 0.001247 -0.097925 0.016991
5.04643 8.22570 0.65895 0.009183 -0.306954 -0.096289
6.96378 6.30662 3.36493 -0.008867 0.004142 -0.000145
6.94205 8.25417 4.70791 0.000954 -0.011796 -0.004878
0.30460 14.19525 3.56557 -0.536269 0.808429 -0.017868
5.06309 11.99557 0.52882 -0.017784 -0.459525 -0.248827
7.01360 12.26640 4.65422 0.247652 -0.294663 -0.109332
5.09284 10.16400 1.93218 0.061052 -0.603227 0.240614
5.06921 4.31202 0.65797 -0.000092 -0.024320 -0.006397
6.92549 10.23537 3.40982 0.099839 -0.099158 -0.100101
6.98737 4.31796 4.69515 -0.003905 0.003977 0.011084
5.06044 13.20664 1.60742 -0.394094 1.678530 3.409813
7.34783 15.71532 4.05328 4.286544 -1.649480 0.093326
1.31087 2.96737 1.72517 -0.030145 0.000769 0.030741
3.23502 2.98006 3.62239 -0.027091 0.001764 -0.025562
5.15149 3.00253 1.72774 -0.017095 -0.022779 0.020697
7.05980 3.01613 3.61667 -0.029859 0.003954 -0.031961
4.28697 15.67343 1.94270 -2.408352 -1.165998 -0.725861
3.24829 14.83594 2.37466 0.803140 1.345992 -0.132871
0.55490 2.90880 2.38688 0.025562 0.001494 -0.022068
2.47465 2.90100 2.96923 0.025697 0.004389 0.023379
4.39072 2.92579 2.38078 0.019228 -0.007461 -0.010134
6.30052 2.94591 2.95886 0.025410 -0.000094 0.019307
6.46646 15.90600 3.97721 -4.009736 0.730919 -0.240849
4.83609 16.10169 2.58420 0.559211 0.482400 0.995089
4.74946 13.29185 2.61302 0.728394 -0.794777 -2.778363
-----------------------------------------------------------------------------------
total drift: 0.045047 0.004472 0.025546
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -206.7052636889 eV
energy without entropy= -206.7072521158 energy(sigma->0) = -206.70592650
d Force = 0.6926687E-01[-0.817E+00, 0.956E+00] d Energy = 0.4903715E-01 0.202E-01
d Force = 0.9830690E+02[ 0.940E+02, 0.103E+03] d Ewald = 0.9811203E+02 0.195E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.049037 1 .order -0.069267 -0.955967 0.817434
(g-gl).g = 0.108E+01 g.g = 0.128E+01 gl.gl = 0.166E+01
g(Force) = 0.128E+01 g(Stress)= 0.000E+00 ortho =-0.413E-02
gamma = 0.65093
trial = 0.74771
opt step = 0.39029 (harmonic = 0.40306) maximal distance =0.08275778
next E = -206.902848 (d E = -0.24662)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.3464224E-01 (-0.5755506E+01)
number of electron 144.0000002 magnetization
augmentation part -0.5626949 magnetization
free energy = -0.206739896855E+03 energy without entropy= -0.206741874860E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 2) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.1762717E+00 (-0.1995214E+00)
number of electron 144.0000003 magnetization
augmentation part -0.5589426 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7371
0.7371
free energy = -0.206916168589E+03 energy without entropy= -0.206918148281E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 3) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.1174616E-01 (-0.5373707E-02)
number of electron 144.0000003 magnetization
augmentation part -0.5551637 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1289
1.1289 1.1289
free energy = -0.206904422432E+03 energy without entropy= -0.206906408625E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 4) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.3232637E-02 (-0.3593112E-02)
number of electron 144.0000003 magnetization
augmentation part -0.5680855 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0845
1.2408 1.2408 0.7720
free energy = -0.206901189796E+03 energy without entropy= -0.206903178180E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 5) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.2212121E-03 (-0.5582847E-03)
number of electron 144.0000003 magnetization
augmentation part -0.5685248 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2322
2.1028 0.9609 0.9609 0.9042
free energy = -0.206900968584E+03 energy without entropy= -0.206902955140E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 6) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.2110015E-03 (-0.3185666E-03)
number of electron 144.0000003 magnetization
augmentation part -0.5642934 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2386
2.1740 1.0365 1.0365 0.9729 0.9729
free energy = -0.206901179585E+03 energy without entropy= -0.206903165846E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 7) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.6253842E-04 (-0.5918437E-04)
number of electron 144.0000003 magnetization
augmentation part -0.5638843 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2956
2.4807 1.3024 1.3024 0.9557 0.9557 0.7767
free energy = -0.206901242124E+03 energy without entropy= -0.206903227708E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 8) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.1113844E-04 (-0.9418078E-05)
number of electron 144.0000003 magnetization
augmentation part -0.5642037 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2862
2.4598 1.4839 1.4839 0.9235 0.9235 0.8977 0.8308
free energy = -0.206901253262E+03 energy without entropy= -0.206903238745E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 9) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1329427E-04 (-0.6909385E-06)
number of electron 144.0000003 magnetization
augmentation part -0.5642431 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3260
2.5772 1.6074 1.6074 0.9611 0.9611 0.7849 1.0542 1.0542
free energy = -0.206901266556E+03 energy without entropy= -0.206903252130E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 10) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.2070418E-04 (-0.1084574E-05)
number of electron 144.0000003 magnetization
augmentation part -0.5642697 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2687
2.6349 1.7173 1.2775 1.1598 1.1598 0.9328 0.9328 0.8016 0.8016
free energy = -0.206901287261E+03 energy without entropy= -0.206903272806E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 11) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1077663E-04 (-0.7117966E-06)
number of electron 144.0000003 magnetization
augmentation part -0.5641465 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3245
2.6264 2.0117 1.2325 1.2325 0.9502 0.9502 1.2280 1.2280 0.7913 0.9938
free energy = -0.206901298037E+03 energy without entropy= -0.206903283503E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 12) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2207804E-04 (-0.8656832E-06)
number of electron 144.0000003 magnetization
augmentation part -0.5640508 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3471
2.6469 2.0457 2.0457 1.1533 1.1533 0.9185 0.9185 1.0485 1.0485 1.0582
0.7815
free energy = -0.206901320115E+03 energy without entropy= -0.206903305556E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 13) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1742676E-04 (-0.3509961E-06)
number of electron 144.0000003 magnetization
augmentation part -0.5640844 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4105
3.4789 2.5530 1.7677 1.1356 1.1356 0.9549 0.9549 1.0982 1.0982 1.0600
0.8449 0.8449
free energy = -0.206901337542E+03 energy without entropy= -0.206903322977E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 14) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.8335959E-05 (-0.1838529E-06)
number of electron 144.0000003 magnetization
augmentation part -0.5640844 magnetization
free energy = -0.206901345878E+03 energy without entropy= -0.206903331333E+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 -88.5882 2 -88.6293 3 -88.5907 4 -88.6601 5 -88.4869
6 -88.3606 7 -88.5395 8 -88.4307 9 -88.5225 10 -88.9807
11 -88.6175 12 -88.9851 13 -88.5613 14 -88.5416 15 -88.6058
16 -88.6227 17 -89.2417 18 -89.0889 19 -88.7583 20 -88.5029
21 -88.9723 22 -88.6715 23 -88.9905 24 -76.0449 25 -76.0232
26 -75.8221 27 -75.8361 28 -75.8223 29 -75.8246 30 -76.6351
31 -33.0830 32 -39.1474 33 -39.1756 34 -39.1566 35 -39.1313
36 -40.6119 37 -40.7699 38 -40.1811
E-fermi : 0.5781 XC(G=0): -5.5862 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.0562 2.00000
2 -20.5555 2.00000
3 -20.3281 2.00000
4 -20.2781 2.00000
5 -20.0235 2.00000
6 -20.0218 2.00000
7 -19.5233 2.00000
8 -11.2903 2.00000
9 -10.8178 2.00000
10 -10.4009 2.00000
11 -9.9378 2.00000
12 -9.4002 2.00000
13 -9.3300 2.00000
14 -9.2087 2.00000
15 -9.1156 2.00000
16 -8.8722 2.00000
17 -8.7529 2.00000
18 -8.5997 2.00000
19 -8.2528 2.00000
20 -8.0300 2.00000
21 -7.9814 2.00000
22 -7.8807 2.00000
23 -7.5543 2.00000
24 -7.1634 2.00000
25 -7.0579 2.00000
26 -6.7736 2.00000
27 -6.4516 2.00000
28 -6.2908 2.00000
29 -6.2008 2.00000
30 -5.8689 2.00000
31 -5.5756 2.00000
32 -5.4621 2.00000
33 -5.2889 2.00000
34 -5.1904 2.00000
35 -4.9506 2.00000
36 -4.7798 2.00000
37 -4.6724 2.00000
38 -4.4263 2.00000
39 -4.1021 2.00000
40 -3.8991 2.00000
41 -3.8647 2.00000
42 -3.8562 2.00000
43 -3.8505 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 54.17790 54.17790 54.17790
Ewald 13667.41550-16339.22131 13595.55664 -16.97059 142.36630 -49.47588
Hartree 15110.54057-13835.33998 14968.93501 -29.77709 52.04710 -14.12933
E(xc) -534.25434 -535.05896 -533.43757 0.08608 0.26514 -0.11204
Local -30575.96152 28346.30231-30352.75487 50.59663 -176.01900 65.19718
n-local 698.22921 693.02507 688.69136 1.09752 1.00842 -2.90546
augment -87.44526 -83.51653 -85.71611 -0.40245 -0.99027 0.08630
Kinetic 1669.53303 1699.81453 1659.62431 -8.35087 -17.24083 3.91866
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.2350870 0.1830301 -4.9233533 -3.7207649 1.4368667 2.5794331
in kB 3.4051872 0.2788489 -7.5007996 -5.6686389 2.1890870 3.9298035
external PRESSURE = -1.2722545 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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-----------------------------------------------------------------------------------------------
0.114E+03 -.373E+02 -.273E+02 -.639E-13 -.128E-12 -.284E-13 -.114E+03 0.373E+02 0.273E+02 0.246E-03 0.703E-02 0.177E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21674 6.26828 1.97358 0.000132 0.004048 -0.005556
1.19986 8.21432 0.64060 -0.001207 0.012602 -0.016770
3.12552 6.27483 3.37860 0.016591 0.002459 0.003897
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1.53252 14.12604 1.51609 0.088432 0.092804 0.074111
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1.20480 11.95162 0.68034 0.072298 0.035558 0.067408
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1.16261 10.08841 2.06209 0.024439 -0.021228 -0.063596
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3.15838 10.11531 3.27809 -0.037428 -0.038657 -0.088026
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5.04062 6.29114 1.98590 0.003085 -0.076530 0.007201
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6.96414 6.30653 3.36516 -0.010465 0.003917 -0.002631
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0.31528 14.20284 3.56700 -0.431728 0.324263 -0.066536
5.05331 12.03065 0.53807 0.071716 -0.456285 -0.067812
7.01180 12.27058 4.65782 0.207963 -0.242557 -0.121848
5.09110 10.17915 1.93271 0.066738 -0.603028 0.161049
5.06925 4.31261 0.65736 0.000948 -0.029814 0.010632
6.92415 10.23632 3.41219 0.074352 -0.074687 -0.091621
6.98769 4.31826 4.69530 -0.006562 -0.009632 -0.004398
5.02784 13.23616 1.63311 0.167840 1.014489 1.428817
7.37034 15.70330 4.05295 0.818761 -0.468034 -0.034189
1.31073 2.96705 1.72563 -0.010547 0.013247 0.000172
3.23491 2.97974 3.62192 -0.009869 0.013802 0.002124
5.15141 3.00307 1.72812 -0.008669 -0.013094 0.001313
7.05965 3.01579 3.61617 -0.010444 0.016410 0.000411
4.31268 15.59764 1.94664 -1.534016 -0.010583 0.036023
3.23802 14.81094 2.36674 0.968833 1.302756 0.023420
0.55517 2.90869 2.38673 0.006882 0.001244 -0.006419
2.47484 2.90083 2.96935 0.009283 0.004017 0.009697
4.39071 2.92574 2.38074 0.011353 -0.004902 -0.004305
6.30068 2.94575 2.95912 0.008191 0.000661 0.004217
6.44275 15.91944 3.97340 -0.698643 -0.007582 0.030519
4.85152 16.10135 2.58158 -0.333184 -0.209836 0.094145
4.75142 13.30885 2.58894 0.288232 -0.668940 -1.097530
-----------------------------------------------------------------------------------
total drift: 0.026194 0.011337 0.025800
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -206.9013458779 eV
energy without entropy= -206.9033313333 energy(sigma->0) = -206.90200770
d Force = 0.1955369E+00[ 0.325E-03, 0.391E+00] d Energy = 0.1960822E+00-0.545E-03
d Force =-0.4586036E+02[-0.468E+02,-0.450E+02] d Ewald =-0.4584163E+02-0.187E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.9982908E-01 (-0.9023238E+01)
number of electron 144.0000039 magnetization
augmentation part -0.5585037 magnetization
free energy = -0.206801508462E+03 energy without entropy= -0.206803645757E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 2) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.3364200E+00 (-0.3746299E+00)
number of electron 144.0000041 magnetization
augmentation part -0.5404543 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6678
0.6678
free energy = -0.207137928485E+03 energy without entropy= -0.207140043094E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 3) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) : 0.2953846E-01 (-0.5539792E-02)
number of electron 144.0000040 magnetization
augmentation part -0.5410812 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4715
0.9967 1.9464
free energy = -0.207108390027E+03 energy without entropy= -0.207110504595E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 4) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.4631955E-02 (-0.2301956E-01)
number of electron 144.0000039 magnetization
augmentation part -0.5658160 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0981
1.8258 0.9098 0.5586
free energy = -0.207103758072E+03 energy without entropy= -0.207105867253E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 5) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.5030809E-02 (-0.3244745E-02)
number of electron 144.0000039 magnetization
augmentation part -0.5643870 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2290
2.3176 0.8569 0.8708 0.8708
free energy = -0.207098727262E+03 energy without entropy= -0.207100838801E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 6) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) : 0.1850198E-02 (-0.1865284E-02)
number of electron 144.0000039 magnetization
augmentation part -0.5577239 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1862
2.3034 0.8501 0.8501 0.9636 0.9636
free energy = -0.207096877064E+03 energy without entropy= -0.207098992787E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 7) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.6885440E-04 (-0.3045836E-03)
number of electron 144.0000040 magnetization
augmentation part -0.5561577 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2160
2.3757 0.9454 0.9454 1.1193 1.1193 0.7906
free energy = -0.207096808210E+03 energy without entropy= -0.207098922051E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 8) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.1474217E-04 (-0.8099582E-04)
number of electron 144.0000040 magnetization
augmentation part -0.5540418 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1985
2.2793 1.5781 0.9853 0.9853 1.0148 0.7734 0.7734
free energy = -0.207096822952E+03 energy without entropy= -0.207098937652E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 9) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.9069045E-05 (-0.9600406E-05)
number of electron 144.0000040 magnetization
augmentation part -0.5540418 magnetization
free energy = -0.207096813883E+03 energy without entropy= -0.207098928280E+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 -88.5608 2 -88.5967 3 -88.5659 4 -88.6344 5 -88.4290
6 -88.3226 7 -88.4869 8 -88.3970 9 -88.4810 10 -88.9554
11 -88.5875 12 -88.9603 13 -88.5358 14 -88.5190 15 -88.5824
16 -88.6010 17 -89.2026 18 -89.0923 19 -88.7440 20 -88.4935
21 -88.9474 22 -88.6470 23 -88.9671 24 -75.8649 25 -76.1014
26 -75.8087 27 -75.8235 28 -75.8099 29 -75.8133 30 -77.1225
31 -33.1078 32 -39.1344 33 -39.1645 34 -39.1499 35 -39.1185
36 -40.7183 37 -41.2048 38 -40.2230
E-fermi : 0.5996 XC(G=0): -5.5794 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.7888 2.00000
2 -20.5461 2.00000
3 -20.4610 2.00000
4 -20.1050 2.00000
5 -20.0150 2.00000
6 -20.0131 2.00000
7 -19.5159 2.00000
8 -11.2659 2.00000
9 -10.7685 2.00000
10 -10.4033 2.00000
11 -9.9748 2.00000
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13 -9.2875 2.00000
14 -9.1948 2.00000
15 -9.0641 2.00000
16 -8.8582 2.00000
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18 -8.5886 2.00000
19 -8.2055 2.00000
20 -7.9928 2.00000
21 -7.9710 2.00000
22 -7.8525 2.00000
23 -7.4942 2.00000
24 -7.1292 2.00000
25 -7.0419 2.00000
26 -6.7439 2.00000
27 -6.4335 2.00000
28 -6.2662 2.00000
29 -6.1856 2.00000
30 -5.8975 2.00000
31 -5.5971 2.00000
32 -5.5048 2.00000
33 -5.3428 2.00000
34 -5.2144 2.00000
35 -5.0296 2.00000
36 -4.9594 2.00000
37 -4.8165 2.00000
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39 -4.0317 2.00000
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44 -3.7036 2.00000
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46 -3.4358 2.00000
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48 -3.4201 2.00000
49 -3.3432 2.00000
50 -3.1808 2.00000
51 -2.9656 2.00000
52 -2.9195 2.00000
53 -2.7544 2.00000
54 -2.5845 2.00000
55 -2.4663 2.00000
56 -2.3342 2.00000
57 -2.1530 2.00000
58 -2.1282 2.00000
59 -2.0518 2.00000
60 -1.9628 2.00000
61 -1.5985 2.00000
62 -1.4682 2.00000
63 -1.3785 2.00000
64 -1.3614 2.00000
65 -1.1189 2.00000
66 -1.0381 2.00000
67 -0.7858 2.00000
68 -0.4311 2.00000
69 -0.3852 2.00000
70 -0.3240 2.00000
71 0.0465 2.00065
72 0.4324 1.99741
73 1.3903 -0.00000
74 1.5392 -0.00000
75 1.6552 -0.00000
76 1.7982 -0.00000
77 1.8871 -0.00000
78 1.9559 -0.00000
79 1.9805 -0.00000
80 2.1318 -0.00000
81 2.2901 -0.00000
82 2.5574 -0.00000
83 2.6629 -0.00000
84 2.7059 -0.00000
85 3.0121 -0.00000
86 3.1479 -0.00000
87 3.2972 -0.00000
88 3.3595 -0.00000
89 3.4470 -0.00000
90 3.5003 -0.00000
91 3.5294 -0.00000
92 3.8352 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.7885 2.00000
2 -20.4610 2.00000
3 -20.3929 2.00000
4 -20.3835 2.00000
5 -20.1050 2.00000
6 -19.6643 2.00000
7 -19.6482 2.00000
8 -10.8798 2.00000
9 -10.7068 2.00000
10 -10.4717 2.00000
11 -10.1351 2.00000
12 -10.0701 2.00000
13 -9.7787 2.00000
14 -9.4417 2.00000
15 -9.1058 2.00000
16 -8.8303 2.00000
17 -8.5171 2.00000
18 -8.2102 2.00000
19 -8.1934 2.00000
20 -8.1101 2.00000
21 -7.7454 2.00000
22 -7.3990 2.00000
23 -7.3624 2.00000
24 -7.1931 2.00000
25 -7.0313 2.00000
26 -6.6671 2.00000
27 -6.3353 2.00000
28 -6.3281 2.00000
29 -6.3159 2.00000
30 -5.9592 2.00000
31 -5.7227 2.00000
32 -5.5232 2.00000
33 -5.2339 2.00000
34 -5.0680 2.00000
35 -4.9881 2.00000
36 -4.5907 2.00000
37 -4.3062 2.00000
38 -4.2244 2.00000
39 -4.2146 2.00000
40 -4.0461 2.00000
41 -3.9682 2.00000
42 -3.7346 2.00000
43 -3.7308 2.00000
44 -3.6956 2.00000
45 -3.6597 2.00000
46 -3.5186 2.00000
47 -3.4921 2.00000
48 -3.3740 2.00000
49 -3.2013 2.00000
50 -3.1549 2.00000
51 -2.9227 2.00000
52 -2.8983 2.00000
53 -2.6939 2.00000
54 -2.6206 2.00000
55 -2.5355 2.00000
56 -2.4608 2.00000
57 -2.3633 2.00000
58 -2.1279 2.00000
59 -2.0037 2.00000
60 -1.9775 2.00000
61 -1.9585 2.00000
62 -1.8544 2.00000
63 -1.7384 2.00000
64 -1.6295 2.00000
65 -1.3952 2.00000
66 -1.1912 2.00000
67 -1.1188 2.00000
68 -1.0445 2.00000
69 -0.9884 2.00000
70 -0.6565 2.00000
71 -0.3984 2.00000
72 -0.2258 2.00000
73 1.3861 -0.00000
74 1.6372 -0.00000
75 1.7330 -0.00000
76 1.9376 -0.00000
77 2.0921 -0.00000
78 2.2981 -0.00000
79 2.5322 -0.00000
80 2.7344 -0.00000
81 2.9225 -0.00000
82 2.9978 -0.00000
83 3.1935 -0.00000
84 3.3886 -0.00000
85 3.4967 -0.00000
86 3.5189 -0.00000
87 3.6046 -0.00000
88 3.7014 -0.00000
89 3.8028 -0.00000
90 3.9036 -0.00000
91 4.0812 -0.00000
92 4.2689 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.7883 2.00000
2 -20.5149 2.00000
3 -20.4606 2.00000
4 -20.1026 2.00000
5 -20.0131 2.00000
6 -20.0112 2.00000
7 -19.5589 2.00000
8 -10.8382 2.00000
9 -10.4695 2.00000
10 -10.2134 2.00000
11 -9.8260 2.00000
12 -9.6242 2.00000
13 -9.3185 2.00000
14 -9.2524 2.00000
15 -9.1376 2.00000
16 -9.0788 2.00000
17 -8.9756 2.00000
18 -8.7926 2.00000
19 -8.5579 2.00000
20 -8.2847 2.00000
21 -8.1840 2.00000
22 -7.9585 2.00000
23 -7.6466 2.00000
24 -7.1756 2.00000
25 -7.1297 2.00000
26 -6.8493 2.00000
27 -6.4399 2.00000
28 -6.2998 2.00000
29 -6.0521 2.00000
30 -5.8224 2.00000
31 -5.6896 2.00000
32 -5.6742 2.00000
33 -5.5461 2.00000
34 -5.3196 2.00000
35 -5.1361 2.00000
36 -5.0592 2.00000
37 -4.7484 2.00000
38 -4.5536 2.00000
39 -4.3919 2.00000
40 -4.3859 2.00000
41 -4.1564 2.00000
42 -4.0726 2.00000
43 -3.7728 2.00000
44 -3.6941 2.00000
45 -3.6446 2.00000
46 -3.5142 2.00000
47 -3.4042 2.00000
48 -3.2892 2.00000
49 -3.2575 2.00000
50 -3.0324 2.00000
51 -2.7038 2.00000
52 -2.6031 2.00000
53 -2.5280 2.00000
54 -2.3889 2.00000
55 -2.2197 2.00000
56 -2.0426 2.00000
57 -1.8621 2.00000
58 -1.7293 2.00000
59 -1.6327 2.00000
60 -1.5697 2.00000
61 -1.4719 2.00000
62 -1.2410 2.00000
63 -1.1291 2.00000
64 -1.0446 2.00000
65 -0.8785 2.00000
66 -0.7366 2.00000
67 -0.6304 2.00000
68 -0.5828 2.00000
69 -0.5277 2.00000
70 -0.3125 2.00000
71 -0.1419 2.00000
72 -0.0189 2.00011
73 1.5310 -0.00000
74 1.6949 -0.00000
75 2.1764 -0.00000
76 2.2154 -0.00000
77 2.3138 -0.00000
78 2.4243 -0.00000
79 2.5260 -0.00000
80 2.5856 -0.00000
81 2.7099 -0.00000
82 2.8013 -0.00000
83 2.8557 -0.00000
84 2.9530 -0.00000
85 3.1198 -0.00000
86 3.2956 -0.00000
87 3.4259 -0.00000
88 3.5516 -0.00000
89 3.5889 -0.00000
90 3.8055 -0.00000
91 3.9230 -0.00000
92 3.9695 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.7881 2.00000
2 -20.4606 2.00000
3 -20.3689 2.00000
4 -20.3595 2.00000
5 -20.1024 2.00000
6 -19.6919 2.00000
7 -19.6759 2.00000
8 -10.5029 2.00000
9 -10.3277 2.00000
10 -10.1867 2.00000
11 -9.9910 2.00000
12 -9.8728 2.00000
13 -9.5657 2.00000
14 -9.4457 2.00000
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17 -8.9060 2.00000
18 -8.8967 2.00000
19 -8.7987 2.00000
20 -8.3058 2.00000
21 -8.2766 2.00000
22 -8.2087 2.00000
23 -7.7372 2.00000
24 -7.0890 2.00000
25 -7.0682 2.00000
26 -6.7115 2.00000
27 -6.2339 2.00000
28 -5.8786 2.00000
29 -5.7083 2.00000
30 -5.5739 2.00000
31 -5.4536 2.00000
32 -5.2841 2.00000
33 -5.2625 2.00000
34 -5.1397 2.00000
35 -4.9798 2.00000
36 -4.8029 2.00000
37 -4.6921 2.00000
38 -4.3485 2.00000
39 -4.2741 2.00000
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44 -3.9071 2.00000
45 -3.7848 2.00000
46 -3.5593 2.00000
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48 -3.2856 2.00000
49 -3.2500 2.00000
50 -3.1015 2.00000
51 -3.0027 2.00000
52 -2.9422 2.00000
53 -2.8230 2.00000
54 -2.6593 2.00000
55 -2.6330 2.00000
56 -2.3957 2.00000
57 -2.2455 2.00000
58 -2.0678 2.00000
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60 -1.8291 2.00000
61 -1.7088 2.00000
62 -1.5091 2.00000
63 -1.4420 2.00000
64 -1.3554 2.00000
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66 -0.9453 2.00000
67 -0.9022 2.00000
68 -0.7374 2.00000
69 -0.5813 2.00000
70 -0.4208 2.00000
71 -0.2948 2.00000
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76 2.5423 -0.00000
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78 2.6728 -0.00000
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83 3.2321 -0.00000
84 3.4298 -0.00000
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88 3.9215 -0.00000
89 4.0183 -0.00000
90 4.0650 -0.00000
91 4.2062 -0.00000
92 4.2791 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.042 26.571 0.001 0.001 0.000 0.002 0.002 0.000
26.571 37.080 0.001 0.001 0.000 0.002 0.002 0.000
0.001 0.001 4.273 -0.000 0.000 7.967 -0.001 0.000
0.001 0.001 -0.000 4.273 0.000 -0.001 7.967 0.000
0.000 0.000 0.000 0.000 4.273 0.000 0.000 7.967
0.002 0.002 7.967 -0.001 0.000 14.865 -0.001 0.000
0.002 0.002 -0.001 7.967 0.000 -0.001 14.865 0.000
0.000 0.000 0.000 0.000 7.967 0.000 0.000 14.865
total augmentation occupancy for first ion, spin component: 1
5.580 -2.091 0.016 0.036 -0.007 -0.005 -0.010 0.002
-2.091 0.897 -0.021 -0.035 0.004 0.005 0.008 -0.001
0.016 -0.021 2.987 0.011 -0.014 -0.670 -0.001 0.005
0.036 -0.035 0.011 2.909 -0.003 -0.001 -0.653 0.000
-0.007 0.004 -0.014 -0.003 2.912 0.005 0.000 -0.647
-0.005 0.005 -0.670 -0.001 0.005 0.159 -0.000 -0.002
-0.010 0.008 -0.001 -0.653 0.000 -0.000 0.155 -0.000
0.002 -0.001 0.005 0.000 -0.647 -0.002 -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 54.17790 54.17790 54.17790
Ewald 13611.03681-16277.78555 13534.85252 -1.79982 120.08597 -52.13399
Hartree 15056.23815-13782.05477 14914.65922 -27.56459 45.68884 -13.30322
E(xc) -534.34198 -535.19649 -533.49373 0.13189 0.23414 -0.09443
Local -30462.53574 28231.20472-30237.37476 35.25712 -150.88194 65.94403
n-local 697.00828 692.75548 687.18786 0.97271 0.67416 -2.96516
augment -87.44945 -83.48917 -85.66343 -0.41854 -0.84142 0.08224
Kinetic 1669.74667 1700.86181 1660.76559 -8.93687 -14.92674 4.04763
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 3.8806213 0.4739404 -4.8888390 -2.3580990 0.0330189 1.5771065
in kB 5.9121824 0.7220551 -7.4482165 -3.5925977 0.0503048 2.4027444
external PRESSURE = -0.2713263 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
-----------------------------------------------------------------------------------------------
-.142E+00 0.964E+02 0.307E+01 0.112E+00 -.967E+02 -.335E+01 0.325E-01 0.325E+00 0.270E+00 -.944E-05 0.168E-02 -.355E-05
-.380E+00 0.129E+02 0.984E+00 0.106E+00 -.128E+02 -.895E+00 0.283E+00 -.159E+00 -.102E+00 0.995E-04 0.167E-04 -.167E-03
0.117E+01 0.961E+02 -.339E+01 -.109E+01 -.964E+02 0.365E+01 -.817E-01 0.347E+00 -.256E+00 -.184E-03 0.173E-02 0.124E-03
0.185E+01 0.124E+02 0.338E+00 -.172E+01 -.125E+02 -.272E+00 -.133E+00 0.119E+00 -.101E+00 -.220E-03 0.115E-03 -.720E-04
0.327E+02 -.326E+03 0.277E+02 -.320E+02 0.327E+03 -.266E+02 -.440E+00 -.104E+01 -.945E+00 0.223E-03 0.459E-02 0.142E-02
-.117E+02 -.327E+03 -.364E+02 0.108E+02 0.329E+03 0.347E+02 0.115E+01 -.111E+01 0.156E+01 -.245E-03 0.567E-02 -.158E-02
0.115E+02 -.173E+03 -.863E+01 -.106E+02 0.173E+03 0.838E+01 -.841E+00 0.138E+00 0.330E+00 0.104E-02 0.105E-02 -.189E-03
0.301E+01 -.169E+03 0.118E+02 -.298E+01 0.169E+03 -.105E+02 -.822E-01 0.401E+00 -.157E+01 -.161E-02 0.747E-03 -.953E-03
0.283E+01 -.759E+02 -.258E+01 -.276E+01 0.765E+02 0.201E+01 -.377E-01 -.712E+00 0.467E+00 0.388E-03 -.345E-03 0.491E-04
0.202E+01 0.193E+03 0.503E+02 -.200E+01 -.192E+03 -.519E+02 -.184E-01 -.144E+01 0.159E+01 -.591E-04 0.274E-02 -.272E-03
0.206E+01 -.748E+02 0.129E+01 -.258E+01 0.751E+02 -.754E+00 0.481E+00 -.345E+00 -.529E+00 -.396E-03 -.433E-03 0.359E-03
0.300E+01 0.193E+03 -.502E+02 -.302E+01 -.191E+03 0.519E+02 0.172E-01 -.144E+01 -.164E+01 -.133E-04 0.278E-02 0.379E-03
0.530E+00 0.960E+02 0.229E+01 -.462E+00 -.962E+02 -.267E+01 -.679E-01 0.879E-01 0.414E+00 0.269E-05 0.143E-02 0.750E-04
0.671E+00 0.166E+02 0.422E+00 -.326E+00 -.162E+02 -.427E+00 -.339E+00 -.721E+00 -.129E+00 -.114E-03 0.151E-03 -.255E-03
-.736E+00 0.935E+02 -.346E+01 0.685E+00 -.939E+02 0.358E+01 0.553E-01 0.390E+00 -.121E+00 0.185E-03 0.161E-02 0.128E-03
-.189E+01 0.104E+02 0.280E+01 0.166E+01 -.104E+02 -.209E+01 0.251E+00 0.467E-01 -.715E+00 0.221E-03 -.108E-03 -.540E-04
-.281E+01 -.251E+03 0.251E+02 0.682E+01 0.250E+03 -.257E+02 -.390E+01 0.999E+00 0.378E+00 0.285E-02 0.402E-02 -.455E-03
-.961E+01 -.129E+03 0.612E+02 0.854E+01 0.127E+03 -.607E+02 0.106E+01 0.300E+01 0.274E+00 -.504E-03 -.612E-02 -.475E-02
0.451E+00 -.201E+03 0.826E+01 -.282E+00 0.200E+03 -.679E+01 0.455E-01 0.860E+00 -.150E+01 0.167E-02 0.104E-03 -.474E-03
-.336E+01 -.671E+02 -.494E+01 0.337E+01 0.676E+02 0.388E+01 0.258E-01 -.884E+00 0.126E+01 -.334E-03 -.140E-02 -.108E-03
0.285E+01 0.190E+03 0.506E+02 -.287E+01 -.189E+03 -.522E+02 0.157E-01 -.144E+01 0.153E+01 0.637E-04 0.221E-02 0.467E-05
-.238E+01 -.864E+02 -.519E+01 0.278E+01 0.859E+02 0.436E+01 -.298E+00 0.372E+00 0.752E+00 0.364E-03 -.990E-03 0.349E-03
0.193E+01 0.189E+03 -.505E+02 -.191E+01 -.188E+03 0.522E+02 -.233E-01 -.116E+01 -.171E+01 -.220E-04 0.275E-02 0.348E-03
-.522E+02 -.403E+03 0.140E+02 0.661E+02 0.425E+03 -.320E+02 -.135E+02 -.221E+02 0.177E+02 0.106E-02 0.119E-03 0.678E-02
-.217E+02 -.637E+03 -.368E+02 0.527E+02 0.656E+03 0.497E+02 -.304E+02 -.192E+02 -.128E+02 -.668E-02 0.138E-01 -.104E-02
-.259E+02 0.623E+03 0.504E+02 0.492E+02 -.645E+03 -.571E+02 -.233E+02 0.215E+02 0.675E+01 -.293E-03 0.246E-02 -.506E-03
-.258E+02 0.620E+03 -.501E+02 0.495E+02 -.641E+03 0.566E+02 -.237E+02 0.207E+02 -.655E+01 -.117E-03 0.248E-02 0.455E-03
-.256E+02 0.618E+03 0.509E+02 0.491E+02 -.639E+03 -.576E+02 -.235E+02 0.208E+02 0.663E+01 0.123E-03 0.231E-02 -.488E-03
-.257E+02 0.615E+03 -.507E+02 0.489E+02 -.636E+03 0.571E+02 -.232E+02 0.208E+02 -.643E+01 -.421E-03 0.259E-02 0.488E-03
-.351E+02 -.668E+03 0.731E+02 0.392E+02 0.675E+03 -.114E+03 -.374E+01 -.545E+01 0.407E+02 -.152E-01 0.321E-01 0.228E-01
0.841E+02 -.226E+03 -.331E+02 -.883E+02 0.223E+03 0.353E+02 0.248E+01 0.199E+01 -.155E+01 -.100E-01 0.307E-02 0.786E-02
0.409E+02 0.107E+03 -.316E+02 -.461E+02 -.108E+03 0.364E+02 0.523E+01 0.633E+00 -.472E+01 -.896E-04 0.189E-03 -.859E-05
0.417E+02 0.108E+03 0.312E+02 -.470E+02 -.109E+03 -.359E+02 0.529E+01 0.780E+00 0.469E+01 -.156E-03 0.179E-03 -.100E-03
0.416E+02 0.107E+03 -.310E+02 -.469E+02 -.108E+03 0.356E+02 0.529E+01 0.757E+00 -.468E+01 0.277E-03 0.230E-03 -.271E-03
0.408E+02 0.106E+03 0.307E+02 -.460E+02 -.107E+03 -.354E+02 0.522E+01 0.710E+00 0.467E+01 -.257E-03 0.214E-03 -.191E-03
0.783E+02 -.120E+03 0.234E+00 -.875E+02 0.122E+03 -.677E+00 0.843E+01 -.211E+01 0.510E+00 -.343E-02 0.371E-02 -.396E-03
-.511E+02 -.142E+03 -.518E+02 0.564E+02 0.146E+03 0.573E+02 -.523E+01 -.382E+01 -.540E+01 0.464E-02 0.777E-02 0.714E-02
0.173E+02 -.620E+02 -.780E+02 -.198E+02 0.618E+02 0.855E+02 0.242E+01 -.465E+00 -.763E+01 -.167E-02 0.102E-02 0.503E-02
-----------------------------------------------------------------------------------------------
0.115E+03 -.323E+02 -.315E+02 0.604E-13 -.121E-12 0.568E-13 -.115E+03 0.322E+02 0.314E+02 -.289E-01 0.962E-01 0.414E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21671 6.26852 1.97363 0.001508 0.007204 -0.013044
1.19987 8.21479 0.63933 0.009132 -0.009809 -0.013137
3.12653 6.27509 3.37837 0.004406 -0.006413 0.010422
3.13562 8.22823 4.70596 -0.002635 0.004111 -0.034871
1.53551 14.13211 1.52141 0.267922 0.228957 0.213566
2.53232 14.14575 4.15331 0.283423 0.076590 -0.169507
1.21014 11.95544 0.68486 0.072292 0.044262 0.077290
3.08619 11.92088 4.73195 -0.055171 0.313583 -0.197353
1.16415 10.08741 2.05955 0.034597 -0.037196 -0.111219
1.23928 4.28013 0.66109 -0.000495 0.032452 -0.019731
3.15777 10.11339 3.27252 -0.040163 -0.027797 0.007857
3.15304 4.28731 4.69429 0.001033 0.028542 0.018882
5.04077 6.28725 1.98566 0.000003 -0.115432 0.034437
5.04687 8.21735 0.65729 0.005183 -0.314150 -0.134670
6.96342 6.30675 3.36483 0.003694 -0.001973 0.001790
6.94177 8.25403 4.70791 0.024603 -0.017455 -0.011240
0.29004 14.20549 3.56334 0.119370 -0.004360 -0.252597
5.06587 11.97913 0.52620 -0.015973 0.683862 0.746419
7.02046 12.25830 4.65008 0.215867 -0.195728 -0.029370
5.09510 10.14365 1.93741 0.030974 -0.377785 0.198352
5.06924 4.31102 0.65834 -0.003113 -0.015006 -0.026652
6.92797 10.23289 3.40673 0.102881 -0.135809 -0.077529
6.98714 4.31764 4.69500 -0.000242 0.026340 0.027667
5.06736 13.23842 1.65289 0.415623 0.200388 -0.324842
7.37354 15.70059 4.05218 0.665538 -0.209109 0.047005
1.31053 2.96782 1.72515 -0.017168 -0.022613 0.033918
3.23471 2.98053 3.62248 -0.011842 -0.021869 -0.029499
5.15121 3.00208 1.72777 -0.001483 -0.041586 0.020770
7.05946 3.01668 3.61671 -0.019150 -0.017203 -0.035696
4.23579 15.67646 1.94370 0.391235 1.186850 -0.634560
3.28036 14.87956 2.37578 -1.733035 -0.753984 0.673872
0.55511 2.90884 2.38667 0.015623 0.004315 -0.012807
2.47494 2.90114 2.96954 0.012932 0.005994 0.012637
4.39109 2.92563 2.38064 0.005277 -0.007624 0.002154
6.30078 2.94594 2.95899 0.015599 0.001520 0.011726
6.44473 15.90515 3.97837 -0.802932 0.086653 0.066475
4.82454 16.09486 2.58738 0.051441 0.061776 0.082481
4.75878 13.26927 2.57829 -0.046752 -0.660498 -0.159397
-----------------------------------------------------------------------------------
total drift: 0.028357 -0.011520 0.008036
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -207.0968138830 eV
energy without entropy= -207.0989282799 energy(sigma->0) = -207.09751868
d Force = 0.1914459E+00[-0.318E-01, 0.415E+00] d Energy = 0.1954680E+00-0.402E-02
d Force = 0.5567364E+02[ 0.550E+02, 0.563E+02] d Ewald = 0.5564704E+02 0.266E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.195468 1 .order -0.191446 -0.414728 0.031836
(g-gl).g = 0.707E+00 g.g = 0.614E+00 gl.gl = 0.128E+01
g(Force) = 0.614E+00 g(Stress)= 0.000E+00 ortho =-0.909E-03
gamma = 0.55207
trial = 0.67622
opt step = 0.63033 (harmonic = 0.62802) maximal distance =0.07346617
next E = -207.097893 (d E = -0.19655)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1413825E-03 (-0.4206984E-01)
number of electron 144.0000038 magnetization
augmentation part -0.5541744 magnetization
free energy = -0.207096964334E+03 energy without entropy= -0.207099059004E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 2) ---------------------------------------
eigenvalue-minimisations : 804
total energy-change (2. order) :-0.1088869E-02 (-0.1220884E-02)
number of electron 144.0000038 magnetization
augmentation part -0.5553142 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8046
0.8046
free energy = -0.207098053204E+03 energy without entropy= -0.207100147199E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 3) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) : 0.7664240E-04 (-0.1705658E-04)
number of electron 144.0000038 magnetization
augmentation part -0.5553373 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5500
1.0187 2.0814
free energy = -0.207097976561E+03 energy without entropy= -0.207100071490E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 4) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.1104161E-04 (-0.3651868E-04)
number of electron 144.0000038 magnetization
augmentation part -0.5549551 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1972
1.9966 0.9739 0.6211
free energy = -0.207097965520E+03 energy without entropy= -0.207100061302E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 5) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.1197177E-05 (-0.7767666E-05)
number of electron 144.0000038 magnetization
augmentation part -0.5549551 magnetization
free energy = -0.207097964322E+03 energy without entropy= -0.207100059616E+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 -88.5611 2 -88.5973 3 -88.5659 4 -88.6346 5 -88.4326
6 -88.3244 7 -88.4891 8 -88.3980 9 -88.4823 10 -88.9553
11 -88.5880 12 -88.9601 13 -88.5358 14 -88.5189 15 -88.5823
16 -88.6008 17 -89.2041 18 -89.0908 19 -88.7437 20 -88.4926
21 -88.9473 22 -88.6471 23 -88.9669 24 -75.8668 25 -76.0955
26 -75.8074 27 -75.8222 28 -75.8092 29 -75.8119 30 -77.0871
31 -33.1042 32 -39.1329 33 -39.1628 34 -39.1481 35 -39.1170
36 -40.7111 37 -41.1802 38 -40.2171
E-fermi : 0.5999 XC(G=0): -5.5833 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.7372 2.00000
2 -20.5445 2.00000
3 -20.4519 2.00000
4 -20.1112 2.00000
5 -20.0134 2.00000
6 -20.0116 2.00000
7 -19.5143 2.00000
8 -11.2658 2.00000
9 -10.7697 2.00000
10 -10.3974 2.00000
11 -9.9632 2.00000
12 -9.6199 2.00000
13 -9.2886 2.00000
14 -9.1944 2.00000
15 -9.0668 2.00000
16 -8.8578 2.00000
17 -8.7465 2.00000
18 -8.5881 2.00000
19 -8.2071 2.00000
20 -7.9938 2.00000
21 -7.9696 2.00000
22 -7.8528 2.00000
23 -7.4968 2.00000
24 -7.1298 2.00000
25 -7.0413 2.00000
26 -6.7439 2.00000
27 -6.4327 2.00000
28 -6.2651 2.00000
29 -6.1848 2.00000
30 -5.8902 2.00000
31 -5.5860 2.00000
32 -5.5031 2.00000
33 -5.3371 2.00000
34 -5.2133 2.00000
35 -5.0043 2.00000
36 -4.9556 2.00000
37 -4.8122 2.00000
38 -4.4132 2.00000
39 -4.0273 2.00000
40 -3.9654 2.00000
41 -3.8911 2.00000
42 -3.8443 2.00000
43 -3.8385 2.00000
44 -3.7104 2.00000
45 -3.5471 2.00000
46 -3.4345 2.00000
47 -3.4247 2.00000
48 -3.4192 2.00000
49 -3.3412 2.00000
50 -3.1795 2.00000
51 -2.9648 2.00000
52 -2.9191 2.00000
53 -2.7540 2.00000
54 -2.5829 2.00000
55 -2.4657 2.00000
56 -2.3349 2.00000
57 -2.1542 2.00000
58 -2.1286 2.00000
59 -2.0509 2.00000
60 -1.9621 2.00000
61 -1.5983 2.00000
62 -1.4676 2.00000
63 -1.3795 2.00000
64 -1.3617 2.00000
65 -1.1185 2.00000
66 -1.0370 2.00000
67 -0.7886 2.00000
68 -0.4333 2.00000
69 -0.3874 2.00000
70 -0.3256 2.00000
71 0.0459 2.00064
72 0.4326 1.99771
73 1.3904 -0.00000
74 1.5374 -0.00000
75 1.6560 -0.00000
76 1.7977 -0.00000
77 1.8874 -0.00000
78 1.9549 -0.00000
79 1.9765 -0.00000
80 2.1310 -0.00000
81 2.2876 -0.00000
82 2.5556 -0.00000
83 2.6653 -0.00000
84 2.7060 -0.00000
85 3.0117 -0.00000
86 3.1491 -0.00000
87 3.2978 -0.00000
88 3.3602 -0.00000
89 3.4473 -0.00000
90 3.5014 -0.00000
91 3.5292 -0.00000
92 3.8356 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.7369 2.00000
2 -20.4519 2.00000
3 -20.3914 2.00000
4 -20.3819 2.00000
5 -20.1112 2.00000
6 -19.6627 2.00000
7 -19.6466 2.00000
8 -10.8825 2.00000
9 -10.7055 2.00000
10 -10.4707 2.00000
11 -10.1254 2.00000
12 -10.0595 2.00000
13 -9.7762 2.00000
14 -9.4465 2.00000
15 -9.1051 2.00000
16 -8.8352 2.00000
17 -8.5157 2.00000
18 -8.2087 2.00000
19 -8.1920 2.00000
20 -8.1105 2.00000
21 -7.7472 2.00000
22 -7.3993 2.00000
23 -7.3615 2.00000
24 -7.1927 2.00000
25 -7.0328 2.00000
26 -6.6676 2.00000
27 -6.3349 2.00000
28 -6.3275 2.00000
29 -6.3151 2.00000
30 -5.9506 2.00000
31 -5.7168 2.00000
32 -5.5133 2.00000
33 -5.2284 2.00000
34 -5.0602 2.00000
35 -4.9657 2.00000
36 -4.5935 2.00000
37 -4.3012 2.00000
38 -4.2229 2.00000
39 -4.2134 2.00000
40 -4.0474 2.00000
41 -3.9659 2.00000
42 -3.7329 2.00000
43 -3.7286 2.00000
44 -3.6944 2.00000
45 -3.6575 2.00000
46 -3.5170 2.00000
47 -3.4891 2.00000
48 -3.3749 2.00000
49 -3.2009 2.00000
50 -3.1537 2.00000
51 -2.9227 2.00000
52 -2.8984 2.00000
53 -2.6930 2.00000
54 -2.6209 2.00000
55 -2.5359 2.00000
56 -2.4603 2.00000
57 -2.3628 2.00000
58 -2.1284 2.00000
59 -2.0048 2.00000
60 -1.9772 2.00000
61 -1.9584 2.00000
62 -1.8554 2.00000
63 -1.7403 2.00000
64 -1.6283 2.00000
65 -1.3950 2.00000
66 -1.1915 2.00000
67 -1.1189 2.00000
68 -1.0443 2.00000
69 -0.9894 2.00000
70 -0.6548 2.00000
71 -0.4026 2.00000
72 -0.2284 2.00000
73 1.3846 -0.00000
74 1.6357 -0.00000
75 1.7316 -0.00000
76 1.9344 -0.00000
77 2.0940 -0.00000
78 2.2971 -0.00000
79 2.5298 -0.00000
80 2.7360 -0.00000
81 2.9219 -0.00000
82 2.9974 -0.00000
83 3.1952 -0.00000
84 3.3895 -0.00000
85 3.4975 -0.00000
86 3.5198 -0.00000
87 3.6048 -0.00000
88 3.7013 -0.00000
89 3.8031 -0.00000
90 3.9032 -0.00000
91 4.0825 -0.00000
92 4.2690 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.7367 2.00000
2 -20.5134 2.00000
3 -20.4515 2.00000
4 -20.1087 2.00000
5 -20.0115 2.00000
6 -20.0097 2.00000
7 -19.5572 2.00000
8 -10.8391 2.00000
9 -10.4676 2.00000
10 -10.2020 2.00000
11 -9.8189 2.00000
12 -9.6262 2.00000
13 -9.3176 2.00000
14 -9.2533 2.00000
15 -9.1368 2.00000
16 -9.0780 2.00000
17 -8.9756 2.00000
18 -8.7925 2.00000
19 -8.5582 2.00000
20 -8.2884 2.00000
21 -8.1828 2.00000
22 -7.9590 2.00000
23 -7.6476 2.00000
24 -7.1754 2.00000
25 -7.1299 2.00000
26 -6.8497 2.00000
27 -6.4401 2.00000
28 -6.2991 2.00000
29 -6.0520 2.00000
30 -5.8107 2.00000
31 -5.6884 2.00000
32 -5.6718 2.00000
33 -5.5447 2.00000
34 -5.3133 2.00000
35 -5.1248 2.00000
36 -5.0392 2.00000
37 -4.7425 2.00000
38 -4.5515 2.00000
39 -4.3907 2.00000
40 -4.3847 2.00000
41 -4.1520 2.00000
42 -4.0709 2.00000
43 -3.7711 2.00000
44 -3.6915 2.00000
45 -3.6434 2.00000
46 -3.5146 2.00000
47 -3.4018 2.00000
48 -3.2893 2.00000
49 -3.2541 2.00000
50 -3.0319 2.00000
51 -2.7031 2.00000
52 -2.6034 2.00000
53 -2.5288 2.00000
54 -2.3880 2.00000
55 -2.2206 2.00000
56 -2.0419 2.00000
57 -1.8621 2.00000
58 -1.7289 2.00000
59 -1.6322 2.00000
60 -1.5688 2.00000
61 -1.4714 2.00000
62 -1.2414 2.00000
63 -1.1290 2.00000
64 -1.0445 2.00000
65 -0.8780 2.00000
66 -0.7375 2.00000
67 -0.6319 2.00000
68 -0.5823 2.00000
69 -0.5292 2.00000
70 -0.3153 2.00000
71 -0.1418 2.00000
72 -0.0248 2.00009
73 1.5284 -0.00000
74 1.6928 -0.00000
75 2.1760 -0.00000
76 2.2151 -0.00000
77 2.3137 -0.00000
78 2.4237 -0.00000
79 2.5250 -0.00000
80 2.5854 -0.00000
81 2.7091 -0.00000
82 2.8018 -0.00000
83 2.8539 -0.00000
84 2.9503 -0.00000
85 3.1199 -0.00000
86 3.2956 -0.00000
87 3.4258 -0.00000
88 3.5525 -0.00000
89 3.5894 -0.00000
90 3.8067 -0.00000
91 3.9231 -0.00000
92 3.9693 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.7365 2.00000
2 -20.4514 2.00000
3 -20.3674 2.00000
4 -20.3579 2.00000
5 -20.1085 2.00000
6 -19.6902 2.00000
7 -19.6743 2.00000
8 -10.5037 2.00000
9 -10.3282 2.00000
10 -10.1737 2.00000
11 -9.9854 2.00000
12 -9.8725 2.00000
13 -9.5652 2.00000
14 -9.4471 2.00000
15 -9.1692 2.00000
16 -8.9511 2.00000
17 -8.9054 2.00000
18 -8.8966 2.00000
19 -8.7988 2.00000
20 -8.3049 2.00000
21 -8.2755 2.00000
22 -8.2100 2.00000
23 -7.7425 2.00000
24 -7.0882 2.00000
25 -7.0675 2.00000
26 -6.7105 2.00000
27 -6.2344 2.00000
28 -5.8773 2.00000
29 -5.6998 2.00000
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31 -5.4485 2.00000
32 -5.2824 2.00000
33 -5.2606 2.00000
34 -5.1264 2.00000
35 -4.9620 2.00000
36 -4.8002 2.00000
37 -4.6863 2.00000
38 -4.3495 2.00000
39 -4.2719 2.00000
40 -4.1790 2.00000
41 -4.0489 2.00000
42 -3.9921 2.00000
43 -3.9600 2.00000
44 -3.9060 2.00000
45 -3.7852 2.00000
46 -3.5552 2.00000
47 -3.4699 2.00000
48 -3.2847 2.00000
49 -3.2490 2.00000
50 -3.1019 2.00000
51 -3.0023 2.00000
52 -2.9408 2.00000
53 -2.8229 2.00000
54 -2.6590 2.00000
55 -2.6326 2.00000
56 -2.3941 2.00000
57 -2.2458 2.00000
58 -2.0687 2.00000
59 -1.9864 2.00000
60 -1.8292 2.00000
61 -1.7086 2.00000
62 -1.5090 2.00000
63 -1.4404 2.00000
64 -1.3549 2.00000
65 -1.1924 2.00000
66 -0.9459 2.00000
67 -0.9030 2.00000
68 -0.7381 2.00000
69 -0.5810 2.00000
70 -0.4224 2.00000
71 -0.2980 2.00000
72 0.0515 2.00073
73 1.7063 -0.00000
74 2.3045 -0.00000
75 2.3737 -0.00000
76 2.5417 -0.00000
77 2.6148 -0.00000
78 2.6732 -0.00000
79 2.7617 -0.00000
80 2.9258 -0.00000
81 3.0657 -0.00000
82 3.1475 -0.00000
83 3.2312 -0.00000
84 3.4289 -0.00000
85 3.5483 -0.00000
86 3.6766 -0.00000
87 3.7786 -0.00000
88 3.9204 -0.00000
89 4.0179 -0.00000
90 4.0662 -0.00000
91 4.2066 -0.00000
92 4.2792 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.042 26.571 0.001 0.001 0.000 0.002 0.002 0.000
26.571 37.080 0.001 0.001 0.000 0.002 0.002 0.000
0.001 0.001 4.273 -0.000 0.000 7.967 -0.001 0.000
0.001 0.001 -0.000 4.273 0.000 -0.001 7.967 0.000
0.000 0.000 0.000 0.000 4.273 0.000 0.000 7.967
0.002 0.002 7.967 -0.001 0.000 14.865 -0.001 0.000
0.002 0.002 -0.001 7.967 0.000 -0.001 14.865 0.000
0.000 0.000 0.000 0.000 7.967 0.000 0.000 14.865
total augmentation occupancy for first ion, spin component: 1
5.582 -2.092 0.016 0.035 -0.007 -0.005 -0.010 0.002
-2.092 0.897 -0.021 -0.035 0.004 0.005 0.008 -0.001
0.016 -0.021 2.987 0.011 -0.014 -0.670 -0.001 0.005
0.035 -0.035 0.011 2.910 -0.003 -0.001 -0.654 0.000
-0.007 0.004 -0.014 -0.003 2.913 0.005 0.000 -0.647
-0.005 0.005 -0.670 -0.001 0.005 0.159 -0.000 -0.002
-0.010 0.008 -0.001 -0.654 0.000 -0.000 0.155 -0.000
0.002 -0.001 0.005 0.000 -0.647 -0.002 -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 54.17790 54.17790 54.17790
Ewald 13614.98174-16282.10132 13538.95964 -2.78921 121.65570 -51.94408
Hartree 15059.79262-13785.62672 14918.16443 -27.72724 46.10497 -13.37022
E(xc) -534.33891 -535.19046 -533.49283 0.12907 0.23696 -0.09564
Local -30470.24285 28239.05315-30245.02894 36.26962 -152.59591 65.91358
n-local 697.09875 692.77729 687.28633 0.98535 0.68284 -2.96299
augment -87.45568 -83.49572 -85.67221 -0.41764 -0.85208 0.08127
Kinetic 1669.67959 1700.74371 1660.64365 -8.91833 -15.09245 4.03918
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 3.6931459 0.3378297 -4.9620280 -2.4683732 0.1400272 1.6610878
in kB 5.6265609 0.5146884 -7.5597210 -3.7606022 0.2133334 2.5306912
external PRESSURE = -0.4728239 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
-----------------------------------------------------------------------------------------------
-.138E+00 0.964E+02 0.307E+01 0.108E+00 -.967E+02 -.335E+01 0.323E-01 0.326E+00 0.270E+00 0.970E-04 0.246E-03 0.288E-05
-.365E+00 0.130E+02 0.971E+00 0.913E-01 -.128E+02 -.886E+00 0.282E+00 -.155E+00 -.986E-01 0.302E-03 0.521E-03 -.232E-03
0.116E+01 0.961E+02 -.339E+01 -.107E+01 -.965E+02 0.365E+01 -.812E-01 0.349E+00 -.255E+00 -.471E-03 0.147E-03 0.133E-03
0.183E+01 0.125E+02 0.342E+00 -.169E+01 -.126E+02 -.272E+00 -.133E+00 0.119E+00 -.103E+00 -.788E-03 0.639E-03 -.743E-04
0.329E+02 -.326E+03 0.278E+02 -.322E+02 0.327E+03 -.266E+02 -.477E+00 -.103E+01 -.986E+00 0.628E-03 -.244E-02 0.118E-02
-.116E+02 -.328E+03 -.365E+02 0.108E+02 0.329E+03 0.347E+02 0.115E+01 -.110E+01 0.162E+01 -.621E-03 -.269E-02 -.128E-02
0.116E+02 -.173E+03 -.862E+01 -.107E+02 0.172E+03 0.837E+01 -.838E+00 0.142E+00 0.332E+00 0.804E-03 0.165E-02 -.613E-05
0.306E+01 -.169E+03 0.119E+02 -.303E+01 0.169E+03 -.105E+02 -.953E-01 0.396E+00 -.157E+01 -.447E-03 0.212E-02 0.343E-03
0.287E+01 -.758E+02 -.259E+01 -.280E+01 0.765E+02 0.202E+01 -.371E-01 -.710E+00 0.467E+00 0.541E-03 0.172E-02 -.107E-03
0.202E+01 0.193E+03 0.502E+02 -.200E+01 -.192E+03 -.518E+02 -.185E-01 -.144E+01 0.159E+01 0.353E-04 0.756E-03 -.136E-03
0.205E+01 -.747E+02 0.130E+01 -.257E+01 0.750E+02 -.768E+00 0.479E+00 -.347E+00 -.534E+00 -.650E-03 0.206E-02 0.186E-03
0.300E+01 0.193E+03 -.502E+02 -.301E+01 -.191E+03 0.518E+02 0.173E-01 -.144E+01 -.164E+01 -.188E-03 0.736E-03 0.160E-03
0.526E+00 0.960E+02 0.231E+01 -.457E+00 -.962E+02 -.269E+01 -.679E-01 0.926E-01 0.412E+00 -.111E-03 -.406E-03 0.183E-03
0.653E+00 0.166E+02 0.372E+00 -.308E+00 -.161E+02 -.382E+00 -.339E+00 -.714E+00 -.119E+00 -.334E-03 0.732E-04 -.603E-03
-.721E+00 0.936E+02 -.346E+01 0.669E+00 -.939E+02 0.358E+01 0.550E-01 0.391E+00 -.121E+00 0.481E-03 -.118E-05 0.158E-03
-.187E+01 0.104E+02 0.280E+01 0.164E+01 -.105E+02 -.209E+01 0.250E+00 0.470E-01 -.715E+00 0.807E-03 0.259E-03 -.127E-03
-.276E+01 -.252E+03 0.250E+02 0.678E+01 0.250E+03 -.257E+02 -.395E+01 0.104E+01 0.381E+00 0.190E-02 -.329E-02 -.826E-03
-.982E+01 -.129E+03 0.617E+02 0.874E+01 0.126E+03 -.612E+02 0.107E+01 0.291E+01 0.177E+00 -.800E-03 0.731E-02 0.459E-02
0.443E+00 -.201E+03 0.830E+01 -.276E+00 0.200E+03 -.684E+01 0.481E-01 0.849E+00 -.150E+01 0.422E-03 0.172E-02 0.589E-03
-.342E+01 -.670E+02 -.492E+01 0.343E+01 0.675E+02 0.386E+01 0.274E-01 -.909E+00 0.125E+01 -.600E-03 0.306E-02 0.300E-03
0.285E+01 0.190E+03 0.506E+02 -.287E+01 -.189E+03 -.522E+02 0.160E-01 -.144E+01 0.154E+01 -.605E-04 0.550E-03 -.253E-03
-.237E+01 -.864E+02 -.519E+01 0.277E+01 0.858E+02 0.436E+01 -.297E+00 0.380E+00 0.753E+00 0.678E-03 0.165E-02 0.111E-04
0.194E+01 0.189E+03 -.505E+02 -.192E+01 -.188E+03 0.522E+02 -.235E-01 -.117E+01 -.171E+01 0.182E-03 0.693E-03 0.104E-03
-.523E+02 -.402E+03 0.137E+02 0.660E+02 0.425E+03 -.315E+02 -.133E+02 -.221E+02 0.176E+02 -.660E-02 -.382E-02 -.142E-01
-.217E+02 -.637E+03 -.368E+02 0.527E+02 0.656E+03 0.496E+02 -.303E+02 -.191E+02 -.128E+02 -.246E-02 0.128E-02 0.924E-04
-.259E+02 0.623E+03 0.504E+02 0.492E+02 -.645E+03 -.571E+02 -.233E+02 0.215E+02 0.675E+01 0.705E-04 0.847E-03 0.375E-03
-.258E+02 0.620E+03 -.501E+02 0.496E+02 -.641E+03 0.566E+02 -.237E+02 0.207E+02 -.655E+01 -.132E-03 0.840E-03 -.358E-03
-.256E+02 0.618E+03 0.509E+02 0.491E+02 -.639E+03 -.576E+02 -.236E+02 0.208E+02 0.663E+01 0.292E-04 0.104E-02 0.278E-03
-.257E+02 0.615E+03 -.507E+02 0.489E+02 -.636E+03 0.571E+02 -.232E+02 0.208E+02 -.643E+01 0.160E-03 0.891E-03 -.260E-03
-.349E+02 -.668E+03 0.725E+02 0.390E+02 0.674E+03 -.114E+03 -.389E+01 -.499E+01 0.406E+02 0.211E-01 -.115E-01 0.889E-02
0.837E+02 -.227E+03 -.325E+02 -.878E+02 0.225E+03 0.347E+02 0.258E+01 0.203E+01 -.155E+01 -.782E-02 -.107E-01 0.413E-02
0.409E+02 0.107E+03 -.316E+02 -.461E+02 -.108E+03 0.364E+02 0.523E+01 0.632E+00 -.472E+01 0.866E-05 0.167E-03 0.180E-04
0.417E+02 0.108E+03 0.312E+02 -.470E+02 -.109E+03 -.359E+02 0.529E+01 0.780E+00 0.469E+01 -.107E-03 0.162E-03 -.833E-04
0.416E+02 0.107E+03 -.309E+02 -.469E+02 -.108E+03 0.356E+02 0.529E+01 0.757E+00 -.468E+01 -.142E-03 0.140E-03 0.110E-03
0.408E+02 0.106E+03 0.307E+02 -.460E+02 -.107E+03 -.354E+02 0.522E+01 0.710E+00 0.467E+01 -.191E-04 0.148E-03 -.231E-04
0.782E+02 -.120E+03 0.256E+00 -.874E+02 0.122E+03 -.705E+00 0.842E+01 -.212E+01 0.513E+00 -.116E-02 0.532E-03 -.348E-04
-.508E+02 -.142E+03 -.517E+02 0.560E+02 0.146E+03 0.572E+02 -.520E+01 -.387E+01 -.538E+01 0.420E-02 0.248E-02 0.407E-02
0.170E+02 -.622E+02 -.779E+02 -.194E+02 0.620E+02 0.853E+02 0.238E+01 -.486E+00 -.760E+01 0.924E-03 -.857E-03 -.477E-02
-----------------------------------------------------------------------------------------------
0.115E+03 -.326E+02 -.312E+02 -.675E-13 -.114E-12 0.426E-13 -.115E+03 0.326E+02 0.312E+02 0.982E-02 -.136E-02 0.257E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21671 6.26851 1.97363 0.001283 0.006713 -0.012810
1.19987 8.21476 0.63941 0.008195 -0.008557 -0.013731
3.12646 6.27507 3.37839 0.005320 -0.006117 0.009759
3.13548 8.22824 4.70598 -0.000166 0.003106 -0.034150
1.53531 14.13170 1.52105 0.260705 0.219770 0.206653
2.53260 14.14455 4.15306 0.280052 0.077624 -0.163213
1.20978 11.95518 0.68455 0.073017 0.043453 0.076796
3.08629 11.92051 4.73224 -0.058951 0.310350 -0.196026
1.16405 10.08748 2.05972 0.034803 -0.037285 -0.107386
1.23929 4.28017 0.66106 -0.000590 0.029306 -0.017890
3.15781 10.11352 3.27290 -0.040018 -0.029376 0.000127
3.15302 4.28734 4.69434 0.001216 0.025607 0.015981
5.04076 6.28751 1.98567 -0.000091 -0.112273 0.033942
5.04681 8.21821 0.65734 0.004784 -0.309272 -0.130240
6.96347 6.30674 3.36485 0.002604 -0.001795 0.001052
6.94182 8.25402 4.70790 0.022107 -0.016969 -0.010849
0.29176 14.20531 3.56359 0.082748 0.017130 -0.238567
5.06502 11.98262 0.52701 -0.011433 0.623349 0.703243
7.01987 12.25913 4.65061 0.214381 -0.199554 -0.033867
5.09482 10.14606 1.93709 0.032614 -0.394336 0.194775
5.06924 4.31113 0.65827 -0.002991 -0.016565 -0.024165
6.92772 10.23312 3.40710 0.100705 -0.129684 -0.078487
6.98718 4.31768 4.69502 -0.000747 0.023319 0.025092
5.06468 13.23827 1.65155 0.403042 0.249428 -0.219404
7.37332 15.70077 4.05223 0.675468 -0.226517 0.041103
1.31055 2.96777 1.72519 -0.016666 -0.020206 0.030883
3.23472 2.98047 3.62244 -0.011576 -0.019443 -0.027213
5.15123 3.00215 1.72779 -0.002202 -0.039536 0.018874
7.05947 3.01662 3.61667 -0.018434 -0.014938 -0.033135
4.24100 15.67111 1.94390 0.222075 1.069081 -0.582914
3.27748 14.87490 2.37517 -1.521775 -0.583152 0.612137
0.55512 2.90883 2.38668 0.014756 0.003812 -0.012544
2.47493 2.90112 2.96953 0.012394 0.005559 0.012013
4.39106 2.92564 2.38064 0.005584 -0.007733 0.001418
6.30077 2.94593 2.95900 0.014860 0.001172 0.010838
6.44459 15.90612 3.97804 -0.796843 0.079373 0.063871
4.82637 16.09530 2.58699 0.033639 0.046449 0.095066
4.75828 13.27195 2.57901 -0.023872 -0.661294 -0.217031
-----------------------------------------------------------------------------------
total drift: 0.032722 0.001356 0.020477
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -207.0979643224 eV
energy without entropy= -207.1000596161 energy(sigma->0) = -207.09866275
d Force = 0.1068453E-02[-0.239E-04, 0.216E-02] d Energy = 0.1150439E-02-0.820E-04
d Force =-0.3736289E+01[-0.374E+01,-0.373E+01] d Ewald =-0.3736280E+01-0.899E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8426228E-01 (-0.7394001E+01)
number of electron 144.0000055 magnetization
augmentation part -0.5649158 magnetization
free energy = -0.207013703236E+03 energy without entropy= -0.207015795059E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 2) ---------------------------------------
eigenvalue-minimisations : 828
total energy-change (2. order) :-0.2412825E+00 (-0.2743770E+00)
number of electron 144.0000054 magnetization
augmentation part -0.5689952 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7472
0.7472
free energy = -0.207254985775E+03 energy without entropy= -0.207257097678E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 3) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1324268E-01 (-0.4315685E-02)
number of electron 144.0000054 magnetization
augmentation part -0.5654616 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2753
1.2753 1.2753
free energy = -0.207241743091E+03 energy without entropy= -0.207243873076E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 4) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.5304316E-02 (-0.5436726E-02)
number of electron 144.0000054 magnetization
augmentation part -0.5805735 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1651
1.8370 0.9750 0.6832
free energy = -0.207236438775E+03 energy without entropy= -0.207238580071E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 5) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.1052417E-02 (-0.1688458E-02)
number of electron 144.0000054 magnetization
augmentation part -0.5840233 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1605
2.0313 0.9084 0.8512 0.8512
free energy = -0.207237491192E+03 energy without entropy= -0.207239634612E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 6) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.6104949E-03 (-0.4302940E-03)
number of electron 144.0000054 magnetization
augmentation part -0.5784982 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2153
2.0686 1.0330 1.0330 0.9710 0.9710
free energy = -0.207236880697E+03 energy without entropy= -0.207239025379E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 7) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.1023365E-03 (-0.7801715E-04)
number of electron 144.0000054 magnetization
augmentation part -0.5771669 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2827
2.4379 1.2291 1.2291 0.8557 0.9721 0.9721
free energy = -0.207236983033E+03 energy without entropy= -0.207239130309E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 8) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.1035074E-03 (-0.1041775E-04)
number of electron 144.0000054 magnetization
augmentation part -0.5765533 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2825
2.4174 1.3982 1.3982 0.9728 0.9728 0.8392 0.9790
free energy = -0.207237086541E+03 energy without entropy= -0.207239235329E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 9) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.6259897E-04 (-0.1999433E-05)
number of electron 144.0000054 magnetization
augmentation part -0.5765280 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3295
2.6376 1.8174 0.9889 0.9889 1.1281 1.1281 1.1248 0.8220
free energy = -0.207237149140E+03 energy without entropy= -0.207239298249E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 10) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.5838735E-04 (-0.1209233E-05)
number of electron 144.0000054 magnetization
augmentation part -0.5766203 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3273
2.6024 1.9894 1.2999 1.2999 0.9599 0.9599 0.8363 0.9988 0.9988
free energy = -0.207237207527E+03 energy without entropy= -0.207239356882E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 11) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.3336492E-04 (-0.4238915E-06)
number of electron 144.0000054 magnetization
augmentation part -0.5765965 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4574
3.2303 2.5118 1.5209 0.9824 0.9824 1.1439 1.1439 1.2581 0.8396 0.9602
free energy = -0.207237240892E+03 energy without entropy= -0.207239390282E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 12) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.5363011E-04 (-0.1173433E-05)
number of electron 144.0000054 magnetization
augmentation part -0.5766609 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4776
3.5678 2.5350 1.6386 0.9764 0.9764 1.2485 1.2485 0.8243 1.0965 1.0710
1.0710
free energy = -0.207237294522E+03 energy without entropy= -0.207239444081E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 13) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.1294320E-04 (-0.4618600E-06)
number of electron 144.0000054 magnetization
augmentation part -0.5767321 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5517
4.0404 2.3931 2.2738 1.8388 0.9841 0.9841 1.1613 1.1613 1.0657 1.0657
0.8258 0.8258
free energy = -0.207237307465E+03 energy without entropy= -0.207239457110E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 14) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.1162427E-04 (-0.2322592E-06)
number of electron 144.0000054 magnetization
augmentation part -0.5767103 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5620
4.7708 2.6649 2.1600 1.6477 1.1452 1.1452 0.9798 0.9798 1.0824 1.0824
0.8279 0.9099 0.9099
free energy = -0.207237319089E+03 energy without entropy= -0.207239468841E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 15) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.2729166E-05 (-0.8005652E-07)
number of electron 144.0000054 magnetization
augmentation part -0.5767103 magnetization
free energy = -0.207237321819E+03 energy without entropy= -0.207239471538E+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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6 -88.3460 7 -88.5233 8 -88.4350 9 -88.5220 10 -88.9947
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16 -88.6404 17 -89.2073 18 -89.1119 19 -88.7643 20 -88.5358
21 -88.9833 22 -88.6817 23 -89.0051 24 -75.8847 25 -76.1605
26 -75.8363 27 -75.8535 28 -75.8357 29 -75.8394 30 -76.9051
31 -33.0639 32 -39.1768 33 -39.2072 34 -39.1845 35 -39.1602
36 -40.1986 37 -40.9901 38 -40.2563
E-fermi : 0.5571 XC(G=0): -5.5722 alpha+bet : -6.0334
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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k-point 4 : 0.5000 0.0000 0.3333
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
19.047 26.577 0.001 0.001 0.000 0.002 0.002 0.000
26.577 37.090 0.001 0.001 0.000 0.002 0.002 0.000
0.001 0.001 4.274 -0.000 0.000 7.969 -0.001 0.000
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0.000 0.000 0.000 0.000 7.968 0.000 0.000 14.867
total augmentation occupancy for first ion, spin component: 1
5.579 -2.090 0.015 0.034 -0.008 -0.005 -0.009 0.003
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0.003 -0.001 0.005 0.001 -0.646 -0.002 -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 54.17790 54.17790 54.17790
Ewald 13542.06780-16224.86267 13484.22876 2.75213 107.77107 -51.57268
Hartree 14993.99178-13727.32114 14853.37771 -25.09698 40.28298 -14.09686
E(xc) -534.04973 -534.96068 -533.21287 0.14292 0.16496 -0.07704
Local -30333.50697 28122.17063-30124.03223 27.70581 -135.23645 66.37271
n-local 697.60229 693.98939 687.89160 1.06909 0.98821 -3.16414
augment -87.57585 -83.59610 -85.87373 -0.42821 -0.72032 0.11761
Kinetic 1668.41954 1699.79768 1658.77119 -9.29561 -12.51015 3.96958
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.1267653 -0.6049982 -4.6716606 -3.1508508 0.7403190 1.5491743
in kB 1.7166431 -0.9217235 -7.1173421 -4.8003666 1.1278866 2.3601894
external PRESSURE = -2.1074742 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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0.733E+02 -.117E+03 -.780E+00 -.791E+02 0.119E+03 0.661E+00 0.710E+01 -.174E+01 0.350E+00 -.312E-03 -.170E-03 -.357E-04
-.534E+02 -.134E+03 -.540E+02 0.590E+02 0.137E+03 0.597E+02 -.541E+01 -.306E+01 -.564E+01 -.208E-04 -.139E-03 -.149E-04
0.210E+02 -.583E+02 -.774E+02 -.240E+02 0.578E+02 0.853E+02 0.279E+01 -.121E-01 -.773E+01 0.183E-04 0.752E-04 0.156E-04
-----------------------------------------------------------------------------------------------
0.113E+03 -.261E+02 -.316E+02 0.249E-13 -.448E-12 -.114E-12 -.113E+03 0.261E+02 0.317E+02 -.234E-03 -.196E-02 -.108E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21673 6.26888 1.97325 0.003803 0.010515 -0.004923
1.20013 8.21479 0.63812 0.021662 -0.045103 -0.032787
3.12730 6.27505 3.37855 -0.015733 -0.007620 -0.000378
3.13687 8.22820 4.70467 -0.048065 0.003712 -0.032265
1.54570 14.14282 1.53124 0.109511 0.121265 0.140041
2.53884 14.15890 4.15028 0.108062 -0.020600 -0.037818
1.21569 11.95913 0.69004 0.101308 0.116641 0.019934
3.08342 11.93409 4.72308 0.141328 0.226179 -0.068737
1.16619 10.08562 2.05457 0.055333 -0.044827 -0.115734
1.23924 4.28078 0.66080 -0.000912 0.001864 0.003224
3.15612 10.11129 3.26919 -0.016187 0.008151 0.096206
3.15324 4.28788 4.69435 -0.002068 -0.002096 0.001744
5.04085 6.28130 1.98660 0.000643 -0.138338 0.047350
5.04757 8.19978 0.65265 0.002687 -0.271216 -0.159767
6.96307 6.30683 3.36467 0.021213 -0.012510 0.005060
6.94203 8.25356 4.70765 0.064346 -0.037431 -0.026406
0.27757 14.20763 3.55347 0.451559 -0.472491 -0.330508
5.07303 11.96830 0.54172 -0.018685 0.716845 0.569944
7.03255 12.24451 4.64436 0.068959 -0.110433 0.082891
5.09854 10.10968 1.94650 -0.010088 -0.098123 0.105135
5.06914 4.30954 0.65815 -0.000666 -0.055236 -0.008687
6.93351 10.22666 3.40093 0.123857 -0.167474 -0.024618
6.98678 4.31802 4.69563 0.002123 0.000153 -0.005350
5.10402 13.24781 1.65769 0.437006 0.089084 -0.605587
7.39719 15.69167 4.05304 -1.719052 0.662851 0.037379
1.30988 2.96763 1.72586 0.026807 0.011608 -0.031559
3.23421 2.98037 3.62193 0.026878 0.007649 0.022818
5.15103 3.00022 1.72816 0.015839 -0.023999 -0.020592
7.05876 3.01674 3.61596 0.023849 0.012461 0.027011
4.19683 15.75811 1.92317 -0.644296 -0.017179 0.015847
3.25677 14.90193 2.40090 -0.504580 0.243562 -0.122900
0.55555 2.90905 2.38623 -0.026210 -0.001295 0.020101
2.47540 2.90150 2.97004 -0.025986 -0.001633 -0.019399
4.39149 2.92531 2.38062 -0.015872 -0.015842 0.018614
6.30131 2.94609 2.95926 -0.025901 -0.005761 -0.021710
6.42027 15.89914 3.98341 1.326916 -0.327146 0.229972
4.80944 16.09246 2.59392 0.129960 0.168103 0.063461
4.76242 13.22426 2.56492 -0.189350 -0.524291 0.162991
-----------------------------------------------------------------------------------
total drift: 0.039704 0.008042 0.039202
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -207.2373218186 eV
energy without entropy= -207.2394715383 energy(sigma->0) = -207.23803839
d Force = 0.1425881E+00[ 0.169E-01, 0.268E+00] d Energy = 0.1393575E+00 0.323E-02
d Force = 0.7040728E+02[ 0.704E+02, 0.704E+02] d Ewald = 0.7040618E+02 0.110E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.139357 1 .order -0.142588 -0.268234 -0.016942
(g-gl).g = 0.415E+00 g.g = 0.402E+00 gl.gl = 0.614E+00
g(Force) = 0.402E+00 g(Stress)= 0.000E+00 ortho = 0.521E-03
gamma = 0.67657
trial = 0.66705
opt step = 0.71608 (harmonic = 0.71202) maximal distance =0.09339887
next E = -207.237943 (d E = -0.13998)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.3763291E-03 (-0.4021727E-01)
number of electron 144.0000071 magnetization
augmentation part -0.5778686 magnetization
free energy = -0.207236942760E+03 energy without entropy= -0.207239093160E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 2) ---------------------------------------
eigenvalue-minimisations : 804
total energy-change (2. order) :-0.1027811E-02 (-0.1163107E-02)
number of electron 144.0000071 magnetization
augmentation part -0.5785298 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8108
0.8108
free energy = -0.207237970572E+03 energy without entropy= -0.207240123943E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 3) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) : 0.3732435E-04 (-0.1987482E-04)
number of electron 144.0000071 magnetization
augmentation part -0.5780958 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2882
1.2882 1.2882
free energy = -0.207237933247E+03 energy without entropy= -0.207240087392E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 4) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.1159590E-04 (-0.8436008E-05)
number of electron 144.0000071 magnetization
augmentation part -0.5784562 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3284
2.1351 0.9886 0.8615
free energy = -0.207237921651E+03 energy without entropy= -0.207240076224E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 5) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.6881550E-05 (-0.5708206E-05)
number of electron 144.0000071 magnetization
augmentation part -0.5784562 magnetization
free energy = -0.207237928533E+03 energy without entropy= -0.207240083455E+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 -88.6030 2 -88.6359 3 -88.6113 4 -88.6775 5 -88.4531
6 -88.3476 7 -88.5256 8 -88.4378 9 -88.5246 10 -88.9973
11 -88.6302 12 -89.0029 13 -88.5787 14 -88.5706 15 -88.6246
16 -88.6430 17 -89.2077 18 -89.1136 19 -88.7657 20 -88.5389
21 -88.9855 22 -88.6838 23 -89.0076 24 -75.8843 25 -76.1632
26 -75.8383 27 -75.8555 28 -75.8371 29 -75.8412 30 -76.8895
31 -33.0612 32 -39.1795 33 -39.2099 34 -39.1866 35 -39.1629
36 -40.1672 37 -40.9718 38 -40.2571
E-fermi : 0.5544 XC(G=0): -5.5742 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.4371 2.00000
2 -20.5795 2.00000
3 -20.3219 2.00000
4 -20.1515 2.00000
5 -20.0491 2.00000
6 -20.0449 2.00000
7 -19.5479 2.00000
8 -11.3041 2.00000
9 -10.7752 2.00000
10 -10.3159 2.00000
11 -9.7686 2.00000
12 -9.4012 2.00000
13 -9.2815 2.00000
14 -9.2323 2.00000
15 -9.0553 2.00000
16 -8.8619 2.00000
17 -8.7615 2.00000
18 -8.5799 2.00000
19 -8.2263 2.00000
20 -8.0089 2.00000
21 -8.0050 2.00000
22 -7.8836 2.00000
23 -7.5170 2.00000
24 -7.1574 2.00000
25 -7.0802 2.00000
26 -6.7717 2.00000
27 -6.4723 2.00000
28 -6.3011 2.00000
29 -6.2207 2.00000
30 -5.8992 2.00000
31 -5.5945 2.00000
32 -5.5232 2.00000
33 -5.3522 2.00000
34 -5.2183 2.00000
35 -5.0163 2.00000
36 -4.8840 2.00000
37 -4.7609 2.00000
38 -4.4466 2.00000
39 -4.0902 2.00000
40 -3.9762 2.00000
41 -3.8879 2.00000
42 -3.8771 2.00000
43 -3.8702 2.00000
44 -3.6936 2.00000
45 -3.5840 2.00000
46 -3.4726 2.00000
47 -3.4555 2.00000
48 -3.4465 2.00000
49 -3.3860 2.00000
50 -3.2115 2.00000
51 -3.0145 2.00000
52 -2.9692 2.00000
53 -2.7961 2.00000
54 -2.6394 2.00000
55 -2.5047 2.00000
56 -2.3696 2.00000
57 -2.1948 2.00000
58 -2.1498 2.00000
59 -2.0963 2.00000
60 -2.0033 2.00000
61 -1.6374 2.00000
62 -1.5253 2.00000
63 -1.4236 2.00000
64 -1.3964 2.00000
65 -1.1546 2.00000
66 -1.0937 2.00000
67 -0.8177 2.00000
68 -0.4984 2.00000
69 -0.4027 2.00000
70 -0.3643 2.00000
71 0.0274 2.00124
72 0.3875 1.99676
73 1.3540 -0.00000
74 1.5151 -0.00000
75 1.6169 -0.00000
76 1.7389 -0.00000
77 1.8418 -0.00000
78 1.9101 -0.00000
79 1.9367 -0.00000
80 2.0969 -0.00000
81 2.2496 -0.00000
82 2.5139 -0.00000
83 2.6310 -0.00000
84 2.6820 -0.00000
85 2.9751 -0.00000
86 3.1091 -0.00000
87 3.2544 -0.00000
88 3.3166 -0.00000
89 3.4021 -0.00000
90 3.4488 -0.00000
91 3.4846 -0.00000
92 3.7965 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.4368 2.00000
2 -20.4255 2.00000
3 -20.4175 2.00000
4 -20.3220 2.00000
5 -20.1515 2.00000
6 -19.6979 2.00000
7 -19.6793 2.00000
8 -10.8919 2.00000
9 -10.7473 2.00000
10 -10.4736 2.00000
11 -10.0925 2.00000
12 -9.8919 2.00000
13 -9.5785 2.00000
14 -9.4083 2.00000
15 -9.0994 2.00000
16 -8.7878 2.00000
17 -8.4666 2.00000
18 -8.2457 2.00000
19 -8.2299 2.00000
20 -8.1311 2.00000
21 -7.7471 2.00000
22 -7.4422 2.00000
23 -7.4065 2.00000
24 -7.2407 2.00000
25 -7.0582 2.00000
26 -6.6954 2.00000
27 -6.3739 2.00000
28 -6.3685 2.00000
29 -6.3471 2.00000
30 -5.9626 2.00000
31 -5.7657 2.00000
32 -5.4991 2.00000
33 -5.2393 2.00000
34 -5.0504 2.00000
35 -4.7901 2.00000
36 -4.5727 2.00000
37 -4.3406 2.00000
38 -4.2563 2.00000
39 -4.2408 2.00000
40 -4.0849 2.00000
41 -4.0040 2.00000
42 -3.7693 2.00000
43 -3.7573 2.00000
44 -3.7299 2.00000
45 -3.6897 2.00000
46 -3.5675 2.00000
47 -3.5175 2.00000
48 -3.4136 2.00000
49 -3.2389 2.00000
50 -3.1833 2.00000
51 -2.9658 2.00000
52 -2.9114 2.00000
53 -2.7312 2.00000
54 -2.6621 2.00000
55 -2.5735 2.00000
56 -2.5077 2.00000
57 -2.4058 2.00000
58 -2.1707 2.00000
59 -2.0272 2.00000
60 -2.0209 2.00000
61 -1.9984 2.00000
62 -1.8757 2.00000
63 -1.7730 2.00000
64 -1.6683 2.00000
65 -1.4324 2.00000
66 -1.2343 2.00000
67 -1.1658 2.00000
68 -1.0958 2.00000
69 -1.0309 2.00000
70 -0.7006 2.00000
71 -0.4767 2.00000
72 -0.2590 2.00000
73 1.3424 -0.00000
74 1.6054 -0.00000
75 1.7006 -0.00000
76 1.8941 -0.00000
77 2.0586 -0.00000
78 2.2623 -0.00000
79 2.4850 -0.00000
80 2.6769 -0.00000
81 2.8845 -0.00000
82 2.9489 -0.00000
83 3.1516 -0.00000
84 3.3416 -0.00000
85 3.4461 -0.00000
86 3.4626 -0.00000
87 3.5663 -0.00000
88 3.6688 -0.00000
89 3.7642 -0.00000
90 3.8666 -0.00000
91 4.0543 -0.00000
92 4.2310 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.4366 2.00000
2 -20.5484 2.00000
3 -20.3214 2.00000
4 -20.1493 2.00000
5 -20.0472 2.00000
6 -20.0430 2.00000
7 -19.5907 2.00000
8 -10.8595 2.00000
9 -10.4317 2.00000
10 -10.0453 2.00000
11 -9.7241 2.00000
12 -9.4571 2.00000
13 -9.3297 2.00000
14 -9.2694 2.00000
15 -9.1489 2.00000
16 -9.1191 2.00000
17 -8.9640 2.00000
18 -8.8243 2.00000
19 -8.5658 2.00000
20 -8.2741 2.00000
21 -8.2147 2.00000
22 -7.9595 2.00000
23 -7.6705 2.00000
24 -7.2087 2.00000
25 -7.1563 2.00000
26 -6.8485 2.00000
27 -6.4809 2.00000
28 -6.3448 2.00000
29 -6.0861 2.00000
30 -5.7994 2.00000
31 -5.7311 2.00000
32 -5.6989 2.00000
33 -5.5741 2.00000
34 -5.3229 2.00000
35 -5.1345 2.00000
36 -4.9140 2.00000
37 -4.7033 2.00000
38 -4.5780 2.00000
39 -4.4245 2.00000
40 -4.4183 2.00000
41 -4.1963 2.00000
42 -4.1045 2.00000
43 -3.8087 2.00000
44 -3.7242 2.00000
45 -3.6753 2.00000
46 -3.5290 2.00000
47 -3.4331 2.00000
48 -3.3163 2.00000
49 -3.2882 2.00000
50 -3.0651 2.00000
51 -2.7395 2.00000
52 -2.6441 2.00000
53 -2.5649 2.00000
54 -2.4388 2.00000
55 -2.2608 2.00000
56 -2.0735 2.00000
57 -1.8973 2.00000
58 -1.7737 2.00000
59 -1.6781 2.00000
60 -1.6156 2.00000
61 -1.5187 2.00000
62 -1.2744 2.00000
63 -1.1690 2.00000
64 -1.0843 2.00000
65 -0.9400 2.00000
66 -0.7905 2.00000
67 -0.6545 2.00000
68 -0.6313 2.00000
69 -0.5486 2.00000
70 -0.3345 2.00000
71 -0.1856 2.00000
72 -0.0619 2.00012
73 1.4902 -0.00000
74 1.6454 -0.00000
75 2.1387 -0.00000
76 2.1750 -0.00000
77 2.2855 -0.00000
78 2.3923 -0.00000
79 2.4839 -0.00000
80 2.5454 -0.00000
81 2.6726 -0.00000
82 2.7590 -0.00000
83 2.8109 -0.00000
84 2.9090 -0.00000
85 3.0815 -0.00000
86 3.2706 -0.00000
87 3.3858 -0.00000
88 3.4904 -0.00000
89 3.5389 -0.00000
90 3.7704 -0.00000
91 3.8775 -0.00000
92 3.9432 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.4362 2.00000
2 -20.4016 2.00000
3 -20.3937 2.00000
4 -20.3214 2.00000
5 -20.1491 2.00000
6 -19.7253 2.00000
7 -19.7069 2.00000
8 -10.4766 2.00000
9 -10.3370 2.00000
10 -10.1103 2.00000
11 -9.8682 2.00000
12 -9.7076 2.00000
13 -9.5363 2.00000
14 -9.4392 2.00000
15 -9.1581 2.00000
16 -9.0008 2.00000
17 -8.9470 2.00000
18 -8.9329 2.00000
19 -8.8249 2.00000
20 -8.3311 2.00000
21 -8.3030 2.00000
22 -8.1469 2.00000
23 -7.6926 2.00000
24 -7.1256 2.00000
25 -7.1069 2.00000
26 -6.7217 2.00000
27 -6.2581 2.00000
28 -5.9078 2.00000
29 -5.7165 2.00000
30 -5.6021 2.00000
31 -5.4670 2.00000
32 -5.3134 2.00000
33 -5.2954 2.00000
34 -5.1006 2.00000
35 -4.9139 2.00000
36 -4.7757 2.00000
37 -4.6542 2.00000
38 -4.3717 2.00000
39 -4.3016 2.00000
40 -4.2118 2.00000
41 -4.0857 2.00000
42 -4.0286 2.00000
43 -3.9972 2.00000
44 -3.9312 2.00000
45 -3.8338 2.00000
46 -3.5644 2.00000
47 -3.5098 2.00000
48 -3.3214 2.00000
49 -3.2779 2.00000
50 -3.1363 2.00000
51 -3.0495 2.00000
52 -2.9791 2.00000
53 -2.8550 2.00000
54 -2.6987 2.00000
55 -2.6733 2.00000
56 -2.4422 2.00000
57 -2.2779 2.00000
58 -2.0998 2.00000
59 -2.0326 2.00000
60 -1.8749 2.00000
61 -1.7431 2.00000
62 -1.5474 2.00000
63 -1.4939 2.00000
64 -1.3934 2.00000
65 -1.2311 2.00000
66 -0.9922 2.00000
67 -0.9450 2.00000
68 -0.7839 2.00000
69 -0.6286 2.00000
70 -0.4737 2.00000
71 -0.3037 2.00000
72 0.0134 2.00088
73 1.6534 -0.00000
74 2.2712 -0.00000
75 2.3418 -0.00000
76 2.5025 -0.00000
77 2.5690 -0.00000
78 2.6334 -0.00000
79 2.7174 -0.00000
80 2.8802 -0.00000
81 3.0222 -0.00000
82 3.1082 -0.00000
83 3.1827 -0.00000
84 3.4147 -0.00000
85 3.5046 -0.00000
86 3.6346 -0.00000
87 3.7450 -0.00000
88 3.8745 -0.00000
89 3.9826 -0.00000
90 4.0388 -0.00000
91 4.1803 -0.00000
92 4.2438 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.047 26.578 0.001 0.001 0.000 0.002 0.002 0.000
26.578 37.090 0.001 0.001 0.000 0.002 0.002 0.000
0.001 0.001 4.274 -0.000 0.000 7.969 -0.001 0.000
0.001 0.001 -0.000 4.274 0.000 -0.001 7.969 0.000
0.000 0.000 0.000 0.000 4.274 0.000 0.000 7.968
0.002 0.002 7.969 -0.001 0.000 14.868 -0.001 0.000
0.002 0.002 -0.001 7.969 0.000 -0.001 14.868 0.000
0.000 0.000 0.000 0.000 7.968 0.000 0.000 14.867
total augmentation occupancy for first ion, spin component: 1
5.579 -2.091 0.015 0.034 -0.008 -0.005 -0.009 0.003
-2.091 0.897 -0.020 -0.034 0.004 0.005 0.008 -0.001
0.015 -0.020 2.987 0.011 -0.014 -0.670 -0.001 0.005
0.034 -0.034 0.011 2.908 -0.004 -0.001 -0.653 0.001
-0.008 0.004 -0.014 -0.004 2.910 0.005 0.001 -0.646
-0.005 0.005 -0.670 -0.001 0.005 0.159 -0.000 -0.002
-0.009 0.008 -0.001 -0.653 0.001 -0.000 0.155 -0.000
0.003 -0.001 0.005 0.001 -0.646 -0.002 -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 54.17790 54.17790 54.17790
Ewald 13536.70354-16220.57391 13480.13056 3.12325 106.74606 -51.52850
Hartree 14989.10588-13723.03010 14848.60369 -24.88722 39.86919 -14.13908
E(xc) -534.02901 -534.94364 -533.19306 0.14370 0.15951 -0.07565
Local -30323.39458 28113.49583-30115.09938 27.08087 -133.98310 66.37416
n-local 697.64779 694.09108 687.95398 1.08351 1.01308 -3.17795
augment -87.59192 -83.61039 -85.89265 -0.42838 -0.70938 0.12031
Kinetic 1668.30754 1699.68929 1658.62136 -9.31610 -12.30830 3.96071
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.9271365 -0.7039423 -4.6976002 -3.2003631 0.7870618 1.5340018
in kB 1.4125058 -1.0724662 -7.1568614 -4.8757993 1.1991000 2.3370738
external PRESSURE = -2.2722740 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
-----------------------------------------------------------------------------------------------
-.217E+00 0.958E+02 0.301E+01 0.182E+00 -.961E+02 -.331E+01 0.401E-01 0.327E+00 0.296E+00 -.504E-04 -.212E-03 -.224E-04
-.609E+00 0.122E+02 0.116E+01 0.333E+00 -.120E+02 -.105E+01 0.300E+00 -.217E+00 -.137E+00 -.162E-03 -.496E-03 0.136E-03
0.141E+01 0.955E+02 -.335E+01 -.133E+01 -.959E+02 0.363E+01 -.927E-01 0.346E+00 -.283E+00 0.279E-03 -.245E-03 -.227E-04
0.198E+01 0.110E+02 0.196E+00 -.188E+01 -.111E+02 -.166E+00 -.151E+00 0.115E+00 -.612E-01 0.164E-03 -.959E-03 -.666E-04
0.321E+02 -.323E+03 0.296E+02 -.312E+02 0.324E+03 -.282E+02 -.734E+00 -.137E+01 -.128E+01 0.383E-04 0.110E-02 0.547E-03
-.128E+02 -.325E+03 -.380E+02 0.119E+02 0.326E+03 0.361E+02 0.976E+00 -.118E+01 0.188E+01 -.562E-04 0.854E-03 -.625E-03
0.105E+02 -.174E+03 -.892E+01 -.962E+01 0.173E+03 0.845E+01 -.809E+00 0.290E+00 0.482E+00 -.241E-03 -.113E-02 0.149E-03
0.119E+01 -.170E+03 0.114E+02 -.125E+01 0.170E+03 -.991E+01 0.212E+00 0.262E+00 -.154E+01 -.361E-03 -.463E-03 -.316E-03
0.233E+01 -.769E+02 -.232E+01 -.226E+01 0.775E+02 0.176E+01 -.920E-02 -.668E+00 0.443E+00 -.271E-03 -.119E-02 0.885E-04
0.194E+01 0.193E+03 0.502E+02 -.193E+01 -.191E+03 -.518E+02 -.988E-02 -.148E+01 0.161E+01 -.489E-04 0.596E-04 -.132E-03
0.186E+01 -.768E+02 0.799E+00 -.234E+01 0.770E+02 -.320E+00 0.467E+00 -.225E+00 -.374E+00 -.151E-03 -.149E-02 -.399E-03
0.308E+01 0.192E+03 -.501E+02 -.310E+01 -.191E+03 0.518E+02 0.134E-01 -.147E+01 -.165E+01 0.174E-03 0.898E-05 0.903E-04
0.598E+00 0.960E+02 0.198E+01 -.528E+00 -.962E+02 -.242E+01 -.682E-01 0.743E-01 0.481E+00 0.511E-04 -.140E-03 -.196E-03
0.919E+00 0.163E+02 0.101E+01 -.580E+00 -.159E+02 -.963E+00 -.335E+00 -.644E+00 -.209E+00 0.167E-03 -.110E-02 0.297E-03
-.948E+00 0.931E+02 -.343E+01 0.912E+00 -.935E+02 0.358E+01 0.608E-01 0.371E+00 -.143E+00 -.275E-03 -.135E-03 -.245E-04
-.199E+01 0.936E+01 0.262E+01 0.179E+01 -.943E+01 -.197E+01 0.261E+00 0.251E-01 -.675E+00 -.132E-03 -.630E-03 -.134E-03
-.178E+01 -.246E+03 0.264E+02 0.560E+01 0.246E+03 -.270E+02 -.334E+01 -.937E-01 0.261E+00 -.102E-02 0.384E-02 0.657E-03
-.674E+01 -.129E+03 0.594E+02 0.580E+01 0.126E+03 -.591E+02 0.928E+00 0.283E+01 0.231E+00 0.638E-03 0.678E-03 0.865E-03
0.143E+01 -.200E+03 0.787E+01 -.128E+01 0.199E+03 -.636E+01 -.882E-01 0.910E+00 -.141E+01 0.527E-04 -.679E-03 -.184E-03
-.259E+01 -.676E+02 -.427E+01 0.258E+01 0.681E+02 0.329E+01 0.981E-03 -.587E+00 0.108E+01 0.375E-03 -.182E-02 0.525E-03
0.288E+01 0.191E+03 0.507E+02 -.289E+01 -.189E+03 -.522E+02 0.137E-01 -.151E+01 0.151E+01 0.325E-04 -.107E-03 0.223E-03
-.214E+01 -.872E+02 -.534E+01 0.254E+01 0.867E+02 0.455E+01 -.274E+00 0.332E+00 0.770E+00 0.178E-03 -.134E-02 -.159E-03
0.179E+01 0.189E+03 -.504E+02 -.177E+01 -.188E+03 0.521E+02 -.168E-01 -.119E+01 -.174E+01 -.235E-03 0.138E-03 0.221E-03
-.519E+02 -.411E+03 0.148E+02 0.677E+02 0.435E+03 -.330E+02 -.154E+02 -.241E+02 0.176E+02 0.123E-01 0.281E-02 0.311E-02
-.143E+02 -.638E+03 -.373E+02 0.414E+02 0.660E+03 0.501E+02 -.290E+02 -.205E+02 -.128E+02 0.105E-01 -.164E-02 0.137E-02
-.261E+02 0.623E+03 0.507E+02 0.494E+02 -.644E+03 -.575E+02 -.233E+02 0.215E+02 0.679E+01 -.542E-03 -.310E-03 0.894E-03
-.258E+02 0.620E+03 -.503E+02 0.496E+02 -.641E+03 0.569E+02 -.238E+02 0.207E+02 -.658E+01 -.173E-03 -.224E-03 -.660E-03
-.256E+02 0.618E+03 0.511E+02 0.492E+02 -.639E+03 -.578E+02 -.236E+02 0.209E+02 0.663E+01 -.241E-04 -.513E-03 0.334E-03
-.259E+02 0.615E+03 -.510E+02 0.492E+02 -.635E+03 0.574E+02 -.233E+02 0.208E+02 -.645E+01 -.701E-03 -.652E-04 -.819E-03
-.283E+02 -.664E+03 0.755E+02 0.279E+02 0.673E+03 -.117E+03 -.337E+00 -.950E+01 0.419E+02 -.109E-01 0.232E-01 -.607E-02
0.706E+02 -.226E+03 -.325E+02 -.736E+02 0.224E+03 0.342E+02 0.255E+01 0.242E+01 -.189E+01 -.149E-03 0.228E-02 -.736E-03
0.411E+02 0.107E+03 -.318E+02 -.464E+02 -.108E+03 0.366E+02 0.527E+01 0.634E+00 -.475E+01 -.112E-03 0.159E-04 0.737E-04
0.419E+02 0.108E+03 0.313E+02 -.472E+02 -.109E+03 -.361E+02 0.533E+01 0.781E+00 0.472E+01 -.100E-04 0.219E-04 -.331E-04
0.417E+02 0.107E+03 -.311E+02 -.470E+02 -.108E+03 0.358E+02 0.531E+01 0.749E+00 -.470E+01 0.195E-03 0.545E-04 -.154E-03
0.410E+02 0.106E+03 0.309E+02 -.462E+02 -.107E+03 -.356E+02 0.526E+01 0.715E+00 0.470E+01 -.253E-03 0.375E-04 -.228E-03
0.730E+02 -.117E+03 -.850E+00 -.786E+02 0.119E+03 0.749E+00 0.702E+01 -.172E+01 0.340E+00 0.260E-02 -.789E-03 0.241E-03
-.536E+02 -.134E+03 -.541E+02 0.591E+02 0.137E+03 0.598E+02 -.541E+01 -.300E+01 -.565E+01 -.176E-02 -.403E-03 -.195E-02
0.213E+02 -.580E+02 -.773E+02 -.244E+02 0.575E+02 0.852E+02 0.282E+01 0.243E-01 -.773E+01 0.905E-03 -.653E-04 -.951E-03
-----------------------------------------------------------------------------------------------
0.113E+03 -.256E+02 -.316E+02 -.959E-13 0.199E-12 -.568E-13 -.113E+03 0.256E+02 0.317E+02 0.110E-01 0.189E-01 -.406E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21674 6.26891 1.97322 0.003945 0.010829 -0.004419
1.20015 8.21479 0.63802 0.022773 -0.047608 -0.033976
3.12736 6.27504 3.37856 -0.017336 -0.007621 -0.001097
3.13697 8.22820 4.70458 -0.051582 0.004093 -0.031799
1.54646 14.14363 1.53199 0.098459 0.112599 0.135929
2.53930 14.15996 4.15007 0.096496 -0.025333 -0.028223
1.21613 11.95942 0.69045 0.102726 0.121718 0.014788
3.08321 11.93509 4.72240 0.156246 0.218948 -0.058841
1.16635 10.08548 2.05419 0.056651 -0.045227 -0.115946
1.23923 4.28082 0.66078 -0.000962 -0.000046 0.004822
3.15599 10.11113 3.26891 -0.014394 0.011224 0.103377
3.15325 4.28792 4.69435 -0.002334 -0.004010 0.000691
5.04086 6.28084 1.98667 0.000779 -0.139843 0.048681
5.04763 8.19843 0.65231 0.003300 -0.267189 -0.161373
6.96304 6.30684 3.36466 0.022542 -0.013114 0.005349
6.94205 8.25352 4.70763 0.067386 -0.038741 -0.027480
0.27653 14.20780 3.55273 0.477648 -0.511281 -0.338784
5.07362 11.96725 0.54280 -0.017454 0.723889 0.558183
7.03348 12.24344 4.64390 0.057898 -0.103597 0.091927
5.09881 10.10701 1.94719 -0.013918 -0.077296 0.096976
5.06913 4.30942 0.65814 -0.000618 -0.057674 -0.007526
6.93393 10.22618 3.40047 0.124273 -0.169021 -0.020095
6.98675 4.31804 4.69568 0.002340 -0.001535 -0.007627
5.10692 13.24851 1.65815 0.433691 0.076588 -0.627173
7.39895 15.69100 4.05310 -1.866402 0.724493 0.042377
1.30983 2.96762 1.72591 0.030064 0.014270 -0.036318
3.23417 2.98036 3.62190 0.029781 0.009922 0.026696
5.15101 3.00008 1.72819 0.017351 -0.022629 -0.023607
7.05871 3.01675 3.61591 0.026981 0.014751 0.031588
4.19359 15.76451 1.92165 -0.683988 -0.096324 0.074101
3.25525 14.90392 2.40279 -0.439127 0.302559 -0.179456
0.55558 2.90907 2.38620 -0.029235 -0.001454 0.022488
2.47543 2.90153 2.97008 -0.028843 -0.001960 -0.021699
4.39152 2.92529 2.38062 -0.017512 -0.016168 0.019903
6.30135 2.94610 2.95928 -0.028925 -0.006042 -0.024093
6.41848 15.89863 3.98381 1.453830 -0.349405 0.238485
4.80820 16.09225 2.59443 0.126962 0.172204 0.048806
4.76272 13.22075 2.56389 -0.199494 -0.514966 0.184370
-----------------------------------------------------------------------------------
total drift: 0.041573 0.000947 0.040170
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -207.2379285329 eV
energy without entropy= -207.2400834553 energy(sigma->0) = -207.23864684
d Force = 0.5720326E-03[-0.101E-03, 0.125E-02] d Energy = 0.6067143E-03-0.347E-04
d Force = 0.5173712E+01[ 0.517E+01, 0.517E+01] d Ewald = 0.5173713E+01-0.113E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1118637E-02 (-0.3508977E+01)
number of electron 144.0000039 magnetization
augmentation part -0.5809943 magnetization
free energy = -0.207239040288E+03 energy without entropy= -0.207241196317E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 2) ---------------------------------------
eigenvalue-minimisations : 804
total energy-change (2. order) :-0.1049827E+00 (-0.1209033E+00)
number of electron 144.0000040 magnetization
augmentation part -0.5813862 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8022
0.8022
free energy = -0.207344023009E+03 energy without entropy= -0.207346191489E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 3) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.4008515E-02 (-0.2636377E-02)
number of electron 144.0000040 magnetization
augmentation part -0.5822752 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2096
1.2096 1.2096
free energy = -0.207340014494E+03 energy without entropy= -0.207342192239E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 4) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) : 0.1864330E-02 (-0.1415716E-02)
number of electron 144.0000040 magnetization
augmentation part -0.5883215 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2406
1.9768 0.9499 0.7951
free energy = -0.207338150163E+03 energy without entropy= -0.207340334981E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 5) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.6465202E-03 (-0.6371165E-03)
number of electron 144.0000040 magnetization
augmentation part -0.5901926 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2484
2.2026 0.9101 0.9404 0.9404
free energy = -0.207338796684E+03 energy without entropy= -0.207340984434E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 6) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) : 0.2233726E-03 (-0.1964383E-03)
number of electron 144.0000040 magnetization
augmentation part -0.5885237 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2636
2.3140 0.9659 0.9659 1.0361 1.0361
free energy = -0.207338573311E+03 energy without entropy= -0.207340760994E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 7) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.6673904E-04 (-0.5159202E-04)
number of electron 144.0000040 magnetization
augmentation part -0.5880515 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3161
2.4106 1.2779 1.2779 0.8809 1.0248 1.0248
free energy = -0.207338640050E+03 energy without entropy= -0.207340830070E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 8) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.4850883E-04 (-0.7438620E-05)
number of electron 144.0000040 magnetization
augmentation part -0.5874952 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2672
2.3978 1.2944 1.2944 1.0162 1.0162 0.9258 0.9258
free energy = -0.207338688559E+03 energy without entropy= -0.207340879756E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.3049210E-04 (-0.3191785E-05)
number of electron 144.0000040 magnetization
augmentation part -0.5877779 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3089
2.6395 1.7180 1.1037 1.1037 1.0935 0.8812 0.9656 0.9656
free energy = -0.207338719051E+03 energy without entropy= -0.207340910347E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 10) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3224640E-04 (-0.1328723E-05)
number of electron 144.0000040 magnetization
augmentation part -0.5877949 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3127
2.6456 2.0121 1.1762 1.1762 1.0505 1.0505 0.9188 0.8924 0.8924
free energy = -0.207338751297E+03 energy without entropy= -0.207340942570E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 11) ---------------------------------------
eigenvalue-minimisations : 584
total energy-change (2. order) :-0.3801738E-04 (-0.1262440E-05)
number of electron 144.0000040 magnetization
augmentation part -0.5877804 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3271
2.7349 2.1640 1.3286 1.3286 1.0485 1.0485 0.9246 0.9246 0.9465 0.8226
free energy = -0.207338789315E+03 energy without entropy= -0.207340980649E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 12) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.3118069E-04 (-0.4325077E-06)
number of electron 144.0000040 magnetization
augmentation part -0.5878048 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4419
3.5247 2.5234 1.0966 1.0966 1.4313 1.4313 0.9725 0.9725 0.8572 0.9773
0.9773
free energy = -0.207338820495E+03 energy without entropy= -0.207341012095E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 13) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.2226746E-04 (-0.8502499E-06)
number of electron 144.0000040 magnetization
augmentation part -0.5878526 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4332
3.9518 2.5328 1.0624 1.0624 1.3264 1.3264 1.1310 1.1310 0.9716 0.9716
0.8653 0.8653
free energy = -0.207338842763E+03 energy without entropy= -0.207341034494E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 14) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.6941476E-05 (-0.1258672E-06)
number of electron 144.0000040 magnetization
augmentation part -0.5878526 magnetization
free energy = -0.207338849704E+03 energy without entropy= -0.207341041479E+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 -88.6381 2 -88.6697 3 -88.6487 4 -88.7127 5 -88.4823
6 -88.3757 7 -88.5631 8 -88.4733 9 -88.5617 10 -89.0314
11 -88.6680 12 -89.0383 13 -88.6152 14 -88.6148 15 -88.6594
16 -88.6770 17 -89.2335 18 -89.1247 19 -88.7830 20 -88.5764
21 -89.0178 22 -88.7132 23 -89.0410 24 -75.9645 25 -76.0890
26 -75.8685 27 -75.8871 28 -75.8668 29 -75.8704 30 -76.8110
31 -33.0418 32 -39.2055 33 -39.2370 34 -39.2132 35 -39.1892
36 -40.3687 37 -40.6877 38 -40.1140
E-fermi : 0.5176 XC(G=0): -5.5752 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.2417 2.00000
2 -20.6084 2.00000
3 -20.3291 2.00000
4 -20.1994 2.00000
5 -20.0781 2.00000
6 -20.0738 2.00000
7 -19.5768 2.00000
8 -11.3372 2.00000
9 -10.8057 2.00000
10 -10.3288 2.00000
11 -9.7068 2.00000
12 -9.3298 2.00000
13 -9.2859 2.00000
14 -9.1715 2.00000
15 -9.0359 2.00000
16 -8.8826 2.00000
17 -8.7821 2.00000
18 -8.5930 2.00000
19 -8.2443 2.00000
20 -8.0375 2.00000
21 -8.0307 2.00000
22 -7.9136 2.00000
23 -7.5394 2.00000
24 -7.1876 2.00000
25 -7.1105 2.00000
26 -6.8015 2.00000
27 -6.5064 2.00000
28 -6.3389 2.00000
29 -6.2483 2.00000
30 -5.9236 2.00000
31 -5.6275 2.00000
32 -5.5420 2.00000
33 -5.3785 2.00000
34 -5.2368 2.00000
35 -5.0123 2.00000
36 -4.9057 2.00000
37 -4.7058 2.00000
38 -4.4784 2.00000
39 -4.1450 2.00000
40 -3.9657 2.00000
41 -3.9097 2.00000
42 -3.9030 2.00000
43 -3.8493 2.00000
44 -3.7248 2.00000
45 -3.6033 2.00000
46 -3.4994 2.00000
47 -3.4864 2.00000
48 -3.4808 2.00000
49 -3.3723 2.00000
50 -3.2489 2.00000
51 -3.0562 2.00000
52 -3.0104 2.00000
53 -2.8425 2.00000
54 -2.6845 2.00000
55 -2.5372 2.00000
56 -2.4028 2.00000
57 -2.2380 2.00000
58 -2.1798 2.00000
59 -2.1333 2.00000
60 -2.0337 2.00000
61 -1.6721 2.00000
62 -1.5688 2.00000
63 -1.4583 2.00000
64 -1.4290 2.00000
65 -1.1875 2.00000
66 -1.1372 2.00000
67 -0.8487 2.00000
68 -0.5469 2.00000
69 -0.4300 2.00000
70 -0.3956 2.00000
71 0.0138 2.00213
72 0.3510 1.99610
73 1.3224 -0.00000
74 1.4885 -0.00000
75 1.5776 -0.00000
76 1.6907 -0.00000
77 1.8067 -0.00000
78 1.8559 -0.00000
79 1.9158 -0.00000
80 2.0649 -0.00000
81 2.2186 -0.00000
82 2.4923 -0.00000
83 2.6304 -0.00000
84 2.6616 -0.00000
85 2.9474 -0.00000
86 3.0893 -0.00000
87 3.2234 -0.00000
88 3.2941 -0.00000
89 3.3661 -0.00000
90 3.4192 -0.00000
91 3.4498 -0.00000
92 3.7596 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.2413 2.00000
2 -20.4548 2.00000
3 -20.4460 2.00000
4 -20.3292 2.00000
5 -20.1994 2.00000
6 -19.7273 2.00000
7 -19.7077 2.00000
8 -10.9266 2.00000
9 -10.7780 2.00000
10 -10.5098 2.00000
11 -10.0958 2.00000
12 -9.9065 2.00000
13 -9.3940 2.00000
14 -9.3591 2.00000
15 -9.1185 2.00000
16 -8.7671 2.00000
17 -8.4646 2.00000
18 -8.2755 2.00000
19 -8.2591 2.00000
20 -8.1469 2.00000
21 -7.7662 2.00000
22 -7.4793 2.00000
23 -7.4430 2.00000
24 -7.2770 2.00000
25 -7.0879 2.00000
26 -6.7232 2.00000
27 -6.4085 2.00000
28 -6.4042 2.00000
29 -6.3783 2.00000
30 -5.9939 2.00000
31 -5.7888 2.00000
32 -5.5215 2.00000
33 -5.2352 2.00000
34 -5.0757 2.00000
35 -4.7465 2.00000
36 -4.5881 2.00000
37 -4.3197 2.00000
38 -4.2888 2.00000
39 -4.2616 2.00000
40 -4.1002 2.00000
41 -4.0208 2.00000
42 -3.7954 2.00000
43 -3.7826 2.00000
44 -3.7574 2.00000
45 -3.6815 2.00000
46 -3.5948 2.00000
47 -3.5552 2.00000
48 -3.4575 2.00000
49 -3.2753 2.00000
50 -3.2091 2.00000
51 -3.0014 2.00000
52 -2.9242 2.00000
53 -2.7648 2.00000
54 -2.6976 2.00000
55 -2.6157 2.00000
56 -2.5487 2.00000
57 -2.4450 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 -20.5772 2.00000
3 -20.3286 2.00000
4 -20.1972 2.00000
5 -20.0762 2.00000
6 -20.0719 2.00000
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55 -2.2999 2.00000
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63 -1.2040 2.00000
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66 -0.8336 2.00000
67 -0.6899 2.00000
68 -0.6616 2.00000
69 -0.5678 2.00000
70 -0.3594 2.00000
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92 3.9256 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.2408 2.00000
2 -20.4308 2.00000
3 -20.4221 2.00000
4 -20.3286 2.00000
5 -20.1970 2.00000
6 -19.7547 2.00000
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9 -10.3570 2.00000
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20 -8.3589 2.00000
21 -8.3324 2.00000
22 -8.1361 2.00000
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61 -1.7747 2.00000
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63 -1.5336 2.00000
64 -1.4206 2.00000
65 -1.2653 2.00000
66 -1.0362 2.00000
67 -0.9777 2.00000
68 -0.8240 2.00000
69 -0.6653 2.00000
70 -0.5181 2.00000
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78 2.6062 -0.00000
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84 3.3830 -0.00000
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87 3.7149 -0.00000
88 3.8412 -0.00000
89 3.9492 -0.00000
90 4.0178 -0.00000
91 4.1618 -0.00000
92 4.2142 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.051 26.583 0.001 0.001 0.000 0.002 0.002 0.000
26.583 37.098 0.001 0.001 0.000 0.002 0.002 0.000
0.001 0.001 4.275 -0.000 0.000 7.970 -0.001 0.000
0.001 0.001 -0.000 4.274 0.000 -0.001 7.970 0.000
0.000 0.000 0.000 0.000 4.274 0.000 0.000 7.970
0.002 0.002 7.970 -0.001 0.000 14.870 -0.001 0.000
0.002 0.002 -0.001 7.970 0.000 -0.001 14.870 0.000
0.000 0.000 0.000 0.000 7.970 0.000 0.000 14.870
total augmentation occupancy for first ion, spin component: 1
5.579 -2.091 0.015 0.032 -0.008 -0.005 -0.009 0.003
-2.091 0.897 -0.020 -0.034 0.004 0.005 0.007 -0.001
0.015 -0.020 2.987 0.010 -0.014 -0.670 -0.001 0.005
0.032 -0.034 0.010 2.909 -0.004 -0.000 -0.653 0.001
-0.008 0.004 -0.014 -0.004 2.910 0.005 0.001 -0.646
-0.005 0.005 -0.670 -0.000 0.005 0.159 -0.000 -0.001
-0.009 0.007 -0.001 -0.653 0.001 -0.000 0.155 -0.000
0.003 -0.001 0.005 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 54.17790 54.17790 54.17790
Ewald 13490.46042-16179.55913 13435.20113 8.19698 96.98060 -50.83693
Hartree 14939.82489-13678.03153 14800.13510 -22.24426 36.57579 -14.59584
E(xc) -533.91244 -534.84397 -533.10500 0.14275 0.10883 -0.07270
Local -30226.54972 28026.51502-30022.61547 18.83483 -122.91250 66.16899
n-local 697.36455 694.33862 688.67454 1.50873 1.22863 -3.25261
augment -87.69562 -83.64234 -85.94184 -0.43494 -0.60393 0.14610
Kinetic 1667.81441 1699.20785 1658.21572 -9.56534 -10.39043 4.07278
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.4844085 -1.8375740 -5.2579376 -3.5612386 0.9869881 1.6297813
in kB 2.2615177 -2.7995704 -8.0105437 -5.4255983 1.5036905 2.4829952
external PRESSURE = -2.8495321 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
-----------------------------------------------------------------------------------------------
-.262E+00 0.953E+02 0.298E+01 0.226E+00 -.957E+02 -.328E+01 0.431E-01 0.324E+00 0.309E+00 -.516E-05 -.795E-04 0.991E-06
-.752E+00 0.116E+02 0.122E+01 0.478E+00 -.114E+02 -.111E+01 0.313E+00 -.254E+00 -.150E+00 -.144E-04 0.268E-04 -.787E-06
0.152E+01 0.951E+02 -.331E+01 -.146E+01 -.954E+02 0.360E+01 -.958E-01 0.343E+00 -.300E+00 0.899E-05 -.792E-04 -.888E-07
0.197E+01 0.993E+01 0.852E-01 -.189E+01 -.100E+02 -.767E-01 -.153E+00 0.104E+00 -.316E-01 0.405E-05 0.486E-05 -.333E-05
0.320E+02 -.321E+03 0.311E+02 -.311E+02 0.322E+03 -.295E+02 -.101E+01 -.161E+01 -.160E+01 -.387E-04 0.135E-04 0.560E-04
-.131E+02 -.324E+03 -.390E+02 0.123E+02 0.325E+03 0.370E+02 0.845E+00 -.122E+01 0.208E+01 0.140E-03 0.953E-06 -.514E-04
0.979E+01 -.174E+03 -.908E+01 -.891E+01 0.174E+03 0.844E+01 -.751E+00 0.389E+00 0.604E+00 -.788E-04 0.335E-03 0.640E-05
-.184E-02 -.171E+03 0.112E+02 -.823E-01 0.171E+03 -.962E+01 0.370E+00 0.128E+00 -.153E+01 0.373E-05 0.386E-03 -.547E-04
0.195E+01 -.776E+02 -.207E+01 -.190E+01 0.781E+02 0.155E+01 0.274E-01 -.622E+00 0.420E+00 -.326E-04 0.144E-03 0.137E-04
0.193E+01 0.192E+03 0.501E+02 -.192E+01 -.191E+03 -.517E+02 -.519E-02 -.149E+01 0.161E+01 -.712E-05 -.217E-03 -.605E-04
0.167E+01 -.781E+02 0.447E+00 -.211E+01 0.783E+02 -.276E-01 0.451E+00 -.114E+00 -.268E+00 -.115E-04 0.120E-03 -.243E-05
0.316E+01 0.192E+03 -.501E+02 -.318E+01 -.191E+03 0.518E+02 0.126E-01 -.146E+01 -.166E+01 -.204E-05 -.209E-03 0.588E-04
0.641E+00 0.959E+02 0.175E+01 -.572E+00 -.961E+02 -.222E+01 -.683E-01 0.824E-01 0.527E+00 0.570E-05 -.700E-04 -.174E-04
0.107E+01 0.159E+02 0.128E+01 -.740E+00 -.156E+02 -.122E+01 -.335E+00 -.527E+00 -.214E+00 0.129E-04 -.878E-05 0.149E-04
-.105E+01 0.927E+02 -.337E+01 0.103E+01 -.931E+02 0.354E+01 0.607E-01 0.351E+00 -.169E+00 -.886E-05 -.702E-04 0.198E-05
-.195E+01 0.856E+01 0.240E+01 0.178E+01 -.861E+01 -.181E+01 0.261E+00 -.304E-02 -.626E+00 -.238E-06 0.341E-04 -.851E-05
-.662E+00 -.248E+03 0.251E+02 0.454E+01 0.247E+03 -.260E+02 -.359E+01 0.626E+00 0.724E+00 -.143E-03 -.286E-03 -.133E-03
-.451E+01 -.126E+03 0.599E+02 0.369E+01 0.124E+03 -.595E+02 0.836E+00 0.215E+01 -.274E+00 0.899E-04 0.671E-03 0.124E-03
0.199E+01 -.200E+03 0.782E+01 -.188E+01 0.199E+03 -.626E+01 -.147E+00 0.947E+00 -.140E+01 -.270E-04 0.478E-03 -.565E-04
-.207E+01 -.678E+02 -.360E+01 0.205E+01 0.683E+02 0.271E+01 -.155E-01 -.431E+00 0.884E+00 0.359E-04 0.925E-04 0.448E-04
0.290E+01 0.191E+03 0.508E+02 -.291E+01 -.189E+03 -.523E+02 0.120E-01 -.153E+01 0.147E+01 -.165E-05 -.192E-03 -.534E-04
-.188E+01 -.877E+02 -.542E+01 0.228E+01 0.872E+02 0.467E+01 -.267E+00 0.338E+00 0.768E+00 0.157E-04 0.171E-03 0.786E-05
0.173E+01 0.189E+03 -.504E+02 -.170E+01 -.188E+03 0.521E+02 -.149E-01 -.119E+01 -.173E+01 -.430E-05 -.214E-03 0.521E-04
-.512E+02 -.419E+03 0.122E+02 0.678E+02 0.445E+03 -.284E+02 -.166E+02 -.260E+02 0.164E+02 0.487E-03 0.136E-02 0.178E-03
-.170E+02 -.634E+03 -.370E+02 0.464E+02 0.654E+03 0.496E+02 -.300E+02 -.202E+02 -.126E+02 -.930E-03 -.193E-02 -.973E-04
-.261E+02 0.622E+03 0.506E+02 0.494E+02 -.644E+03 -.574E+02 -.233E+02 0.215E+02 0.678E+01 -.387E-04 -.628E-03 -.567E-04
-.257E+02 0.619E+03 -.503E+02 0.495E+02 -.640E+03 0.569E+02 -.238E+02 0.208E+02 -.658E+01 -.352E-04 -.628E-03 0.395E-04
-.256E+02 0.618E+03 0.511E+02 0.492E+02 -.639E+03 -.577E+02 -.236E+02 0.209E+02 0.661E+01 -.353E-04 -.647E-03 -.602E-04
-.260E+02 0.614E+03 -.509E+02 0.492E+02 -.635E+03 0.574E+02 -.233E+02 0.208E+02 -.644E+01 -.122E-04 -.631E-03 0.507E-04
-.261E+02 -.662E+03 0.754E+02 0.244E+02 0.674E+03 -.116E+03 0.122E+01 -.123E+02 0.418E+02 0.742E-03 -.160E-02 0.120E-03
0.642E+02 -.226E+03 -.326E+02 -.666E+02 0.224E+03 0.341E+02 0.249E+01 0.262E+01 -.201E+01 0.832E-03 0.180E-03 -.311E-03
0.410E+02 0.107E+03 -.318E+02 -.463E+02 -.107E+03 0.365E+02 0.526E+01 0.634E+00 -.475E+01 -.447E-04 -.109E-03 0.339E-04
0.418E+02 0.108E+03 0.313E+02 -.472E+02 -.109E+03 -.360E+02 0.532E+01 0.780E+00 0.472E+01 -.403E-04 -.108E-03 -.279E-04
0.417E+02 0.107E+03 -.310E+02 -.470E+02 -.108E+03 0.358E+02 0.530E+01 0.741E+00 -.470E+01 -.406E-04 -.108E-03 0.278E-04
0.409E+02 0.106E+03 0.308E+02 -.462E+02 -.107E+03 -.356E+02 0.525E+01 0.717E+00 0.470E+01 -.303E-04 -.108E-03 -.224E-04
0.763E+02 -.117E+03 -.845E+00 -.837E+02 0.118E+03 0.650E+00 0.776E+01 -.179E+01 0.355E+00 -.322E-03 -.371E-03 -.701E-04
-.542E+02 -.128E+03 -.534E+02 0.592E+02 0.130E+03 0.584E+02 -.529E+01 -.237E+01 -.541E+01 -.299E-03 -.586E-03 -.366E-03
0.234E+02 -.549E+02 -.746E+02 -.262E+02 0.542E+02 0.815E+02 0.289E+01 0.383E+00 -.724E+01 0.119E-03 0.214E-03 -.149E-03
-----------------------------------------------------------------------------------------------
0.113E+03 -.225E+02 -.310E+02 0.107E-13 -.135E-12 -.142E-13 -.113E+03 0.225E+02 0.311E+02 0.294E-03 -.465E-02 -.770E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21681 6.26932 1.97291 0.006049 0.004687 0.000803
1.20069 8.21405 0.63667 0.037315 -0.074442 -0.043885
3.12761 6.27490 3.37865 -0.031721 -0.009491 -0.007081
3.13701 8.22824 4.70325 -0.072687 -0.003598 -0.023713
1.55455 14.15241 1.54056 -0.053813 0.009533 0.017116
2.54476 14.16852 4.14788 -0.011307 -0.049535 0.061936
1.22148 11.96385 0.69412 0.125763 0.156573 -0.032309
3.08394 11.94711 4.71572 0.285049 0.127965 0.054198
1.16861 10.08358 2.04910 0.078048 -0.037029 -0.110766
1.23918 4.28120 0.66069 -0.000593 -0.005935 0.008544
3.15470 10.10991 3.26826 0.004830 0.039360 0.150062
3.15335 4.28819 4.69437 -0.004092 -0.014336 -0.001404
5.04093 6.27470 1.98804 0.000202 -0.149280 0.054672
5.04816 8.18259 0.64677 -0.008167 -0.188200 -0.149547
6.96316 6.30668 3.36463 0.034985 -0.023064 0.006551
6.94326 8.25261 4.70703 0.090860 -0.059968 -0.033593
0.27537 14.20100 3.54093 0.292411 -0.057552 -0.083429
5.07835 11.96997 0.56101 0.012547 0.432038 0.138341
7.04235 12.23262 4.64147 -0.041326 -0.046704 0.155861
5.10091 10.08300 1.95464 -0.039139 0.109793 -0.006266
5.06905 4.30750 0.65794 0.000851 -0.071807 -0.002141
6.93956 10.21941 3.39629 0.124225 -0.166272 0.013391
6.98654 4.31823 4.69593 0.006670 -0.009228 -0.015873
5.13852 13.25571 1.65187 0.110249 0.162500 0.250651
7.38377 15.69700 4.05429 -0.574715 0.001032 -0.044813
1.30989 2.96776 1.72574 0.021707 0.021157 -0.029901
3.23434 2.98046 3.62201 0.020718 0.016330 0.020409
5.15116 2.99851 1.72804 0.006734 -0.029575 -0.016081
7.05869 3.01706 3.61597 0.020490 0.016808 0.026299
4.15492 15.81738 1.90988 -0.489610 -0.390898 0.841829
3.23521 14.92571 2.41599 0.011400 0.698029 -0.519895
0.55539 2.90918 2.38629 -0.020636 -0.002063 0.015441
2.47526 2.90174 2.97005 -0.020527 -0.003401 -0.014945
4.39151 2.92482 2.38093 -0.008709 -0.020129 0.013535
6.30123 2.94610 2.95905 -0.021870 -0.007848 -0.016970
6.42673 15.88862 3.99102 0.347928 -0.109084 0.159500
4.79965 16.09325 2.59956 -0.267613 0.051783 -0.457646
4.76209 13.18261 2.55805 0.027495 -0.318150 -0.378884
-----------------------------------------------------------------------------------
total drift: 0.042272 0.017859 0.021727
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -207.3388497044 eV
energy without entropy= -207.3410414788 energy(sigma->0) = -207.33958030
d Force = 0.9923106E-01[ 0.391E-01, 0.159E+00] d Energy = 0.1009212E+00-0.169E-02
d Force = 0.5015078E+02[ 0.501E+02, 0.502E+02] d Ewald = 0.5015772E+02-0.694E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.100921 1 .order -0.099231 -0.159400 -0.039062
(g-gl).g = 0.501E+00 g.g = 0.479E+00 gl.gl = 0.402E+00
g(Force) = 0.479E+00 g(Stress)= 0.000E+00 ortho =-0.207E-02
gamma = 1.24759
trial = 0.33445
opt step = 0.43234 (harmonic = 0.44301) maximal distance =0.06834416
next E = -207.344609 (d E = -0.10668)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.2013195E-02 (-0.3012558E+00)
number of electron 144.0000027 magnetization
augmentation part -0.5893888 magnetization
free energy = -0.207336829568E+03 energy without entropy= -0.207339027099E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 2) ---------------------------------------
eigenvalue-minimisations : 796
total energy-change (2. order) :-0.8163140E-02 (-0.9411858E-02)
number of electron 144.0000027 magnetization
augmentation part -0.5899139 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8318
0.8318
free energy = -0.207344992708E+03 energy without entropy= -0.207347196023E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 3) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) : 0.2334344E-03 (-0.2297797E-03)
number of electron 144.0000027 magnetization
augmentation part -0.5900177 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1925
1.1925 1.1925
free energy = -0.207344759273E+03 energy without entropy= -0.207346964104E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 4) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) : 0.1228552E-03 (-0.6503590E-04)
number of electron 144.0000027 magnetization
augmentation part -0.5907288 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3173
2.1346 0.9546 0.8628
free energy = -0.207344636418E+03 energy without entropy= -0.207346842847E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 5) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.4142694E-04 (-0.4564809E-04)
number of electron 144.0000027 magnetization
augmentation part -0.5911949 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2734
2.2172 0.9185 0.9790 0.9790
free energy = -0.207344677845E+03 energy without entropy= -0.207346885577E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 6) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) : 0.1231612E-04 (-0.1473687E-04)
number of electron 144.0000027 magnetization
augmentation part -0.5909425 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2526
2.3868 0.9020 0.9020 1.0362 1.0362
free energy = -0.207344665529E+03 energy without entropy= -0.207346873230E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 7) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.6434264E-05 (-0.3955268E-05)
number of electron 144.0000027 magnetization
augmentation part -0.5909425 magnetization
free energy = -0.207344671963E+03 energy without entropy= -0.207346880255E+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 -88.6472 2 -88.6785 3 -88.6586 4 -88.7219 5 -88.4898
6 -88.3831 7 -88.5731 8 -88.4830 9 -88.5713 10 -89.0402
11 -88.6781 12 -89.0474 13 -88.6247 14 -88.6266 15 -88.6684
16 -88.6857 17 -89.2401 18 -89.1280 19 -88.7869 20 -88.5867
21 -89.0260 22 -88.7206 23 -89.0495 24 -75.9869 25 -76.0653
26 -75.8757 27 -75.8947 28 -75.8738 29 -75.8773 30 -76.7889
31 -33.0364 32 -39.2114 33 -39.2434 34 -39.2194 35 -39.1953
36 -40.4372 37 -40.6017 38 -40.0705
E-fermi : 0.5083 XC(G=0): -5.5777 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.1819 2.00000
2 -20.6152 2.00000
3 -20.3327 2.00000
4 -20.2109 2.00000
5 -20.0849 2.00000
6 -20.0806 2.00000
7 -19.5837 2.00000
8 -11.3460 2.00000
9 -10.8137 2.00000
10 -10.3340 2.00000
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14 -9.1258 2.00000
15 -9.0178 2.00000
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20 -8.0443 2.00000
21 -8.0364 2.00000
22 -7.9207 2.00000
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25 -7.1182 2.00000
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66 -1.1483 2.00000
67 -0.8568 2.00000
68 -0.5596 2.00000
69 -0.4369 2.00000
70 -0.4032 2.00000
71 0.0115 2.00249
72 0.3418 1.99579
73 1.3139 -0.00000
74 1.4813 -0.00000
75 1.5668 -0.00000
76 1.6775 -0.00000
77 1.7977 -0.00000
78 1.8408 -0.00000
79 1.9109 -0.00000
80 2.0567 -0.00000
81 2.2111 -0.00000
82 2.4853 -0.00000
83 2.6304 -0.00000
84 2.6567 -0.00000
85 2.9396 -0.00000
86 3.0838 -0.00000
87 3.2155 -0.00000
88 3.2882 -0.00000
89 3.3562 -0.00000
90 3.4129 -0.00000
91 3.4416 -0.00000
92 3.7496 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.1816 2.00000
2 -20.4618 2.00000
3 -20.4527 2.00000
4 -20.3328 2.00000
5 -20.2109 2.00000
6 -19.7343 2.00000
7 -19.7145 2.00000
8 -10.9358 2.00000
9 -10.7864 2.00000
10 -10.5197 2.00000
11 -10.0963 2.00000
12 -9.9134 2.00000
13 -9.3841 2.00000
14 -9.3007 2.00000
15 -9.1183 2.00000
16 -8.7564 2.00000
17 -8.4602 2.00000
18 -8.2827 2.00000
19 -8.2661 2.00000
20 -8.1491 2.00000
21 -7.7690 2.00000
22 -7.4890 2.00000
23 -7.4525 2.00000
24 -7.2862 2.00000
25 -7.0949 2.00000
26 -6.7300 2.00000
27 -6.4174 2.00000
28 -6.4132 2.00000
29 -6.3864 2.00000
30 -6.0025 2.00000
31 -5.7958 2.00000
32 -5.5285 2.00000
33 -5.2326 2.00000
34 -5.0828 2.00000
35 -4.7396 2.00000
36 -4.5891 2.00000
37 -4.3161 2.00000
38 -4.2968 2.00000
39 -4.2625 2.00000
40 -4.1042 2.00000
41 -4.0247 2.00000
42 -3.8027 2.00000
43 -3.7892 2.00000
44 -3.7638 2.00000
45 -3.6775 2.00000
46 -3.6014 2.00000
47 -3.5598 2.00000
48 -3.4687 2.00000
49 -3.2846 2.00000
50 -3.2150 2.00000
51 -3.0105 2.00000
52 -2.9268 2.00000
53 -2.7736 2.00000
54 -2.7061 2.00000
55 -2.6268 2.00000
56 -2.5595 2.00000
57 -2.4542 2.00000
58 -2.2189 2.00000
59 -2.0702 2.00000
60 -2.0583 2.00000
61 -2.0402 2.00000
62 -1.9035 2.00000
63 -1.8223 2.00000
64 -1.7052 2.00000
65 -1.4669 2.00000
66 -1.2833 2.00000
67 -1.2139 2.00000
68 -1.1466 2.00000
69 -1.0714 2.00000
70 -0.7442 2.00000
71 -0.5486 2.00000
72 -0.3037 2.00000
73 1.2913 -0.00000
74 1.5610 -0.00000
75 1.6738 -0.00000
76 1.8546 -0.00000
77 2.0262 -0.00000
78 2.2193 -0.00000
79 2.4351 -0.00000
80 2.6752 -0.00000
81 2.8454 -0.00000
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83 3.1000 -0.00000
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86 3.4473 -0.00000
87 3.5285 -0.00000
88 3.6352 -0.00000
89 3.7145 -0.00000
90 3.8249 -0.00000
91 4.0270 -0.00000
92 4.2020 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.1814 2.00000
2 -20.5841 2.00000
3 -20.3322 2.00000
4 -20.2088 2.00000
5 -20.0830 2.00000
6 -20.0787 2.00000
7 -19.6266 2.00000
8 -10.8936 2.00000
9 -10.4583 2.00000
10 -10.0349 2.00000
11 -9.6771 2.00000
12 -9.4411 2.00000
13 -9.3083 2.00000
14 -9.2336 2.00000
15 -9.1691 2.00000
16 -9.1109 2.00000
17 -8.9425 2.00000
18 -8.8516 2.00000
19 -8.5722 2.00000
20 -8.2936 2.00000
21 -8.2506 2.00000
22 -7.9736 2.00000
23 -7.7022 2.00000
24 -7.2460 2.00000
25 -7.1871 2.00000
26 -6.8633 2.00000
27 -6.5277 2.00000
28 -6.3870 2.00000
29 -6.1290 2.00000
30 -5.8230 2.00000
31 -5.7766 2.00000
32 -5.7331 2.00000
33 -5.6033 2.00000
34 -5.3346 2.00000
35 -5.1417 2.00000
36 -4.9477 2.00000
37 -4.6690 2.00000
38 -4.5873 2.00000
39 -4.4627 2.00000
40 -4.4550 2.00000
41 -4.1752 2.00000
42 -4.1380 2.00000
43 -3.8215 2.00000
44 -3.7220 2.00000
45 -3.6831 2.00000
46 -3.5671 2.00000
47 -3.4664 2.00000
48 -3.3634 2.00000
49 -3.3394 2.00000
50 -3.0992 2.00000
51 -2.7810 2.00000
52 -2.6868 2.00000
53 -2.6130 2.00000
54 -2.5013 2.00000
55 -2.3098 2.00000
56 -2.1048 2.00000
57 -1.9355 2.00000
58 -1.8202 2.00000
59 -1.7261 2.00000
60 -1.6641 2.00000
61 -1.5660 2.00000
62 -1.3142 2.00000
63 -1.2128 2.00000
64 -1.1251 2.00000
65 -0.9995 2.00000
66 -0.8452 2.00000
67 -0.7007 2.00000
68 -0.6677 2.00000
69 -0.5718 2.00000
70 -0.3647 2.00000
71 -0.2299 2.00000
72 -0.1125 2.00010
73 1.4438 -0.00000
74 1.5955 -0.00000
75 2.0977 -0.00000
76 2.1329 -0.00000
77 2.2624 -0.00000
78 2.3549 -0.00000
79 2.4398 -0.00000
80 2.5048 -0.00000
81 2.6330 -0.00000
82 2.7176 -0.00000
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84 2.8963 -0.00000
85 3.0407 -0.00000
86 3.2456 -0.00000
87 3.3477 -0.00000
88 3.4542 -0.00000
89 3.5023 -0.00000
90 3.7505 -0.00000
91 3.8370 -0.00000
92 3.9216 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.1810 2.00000
2 -20.4378 2.00000
3 -20.4288 2.00000
4 -20.3322 2.00000
5 -20.2086 2.00000
6 -19.7618 2.00000
7 -19.7422 2.00000
8 -10.5144 2.00000
9 -10.3631 2.00000
10 -10.1495 2.00000
11 -9.8388 2.00000
12 -9.6754 2.00000
13 -9.4630 2.00000
14 -9.3675 2.00000
15 -9.1221 2.00000
16 -9.0470 2.00000
17 -8.9900 2.00000
18 -8.9712 2.00000
19 -8.8467 2.00000
20 -8.3655 2.00000
21 -8.3395 2.00000
22 -8.1269 2.00000
23 -7.6635 2.00000
24 -7.1658 2.00000
25 -7.1493 2.00000
26 -6.7452 2.00000
27 -6.2810 2.00000
28 -5.9553 2.00000
29 -5.7564 2.00000
30 -5.6438 2.00000
31 -5.4933 2.00000
32 -5.3591 2.00000
33 -5.3395 2.00000
34 -5.0925 2.00000
35 -4.9500 2.00000
36 -4.8057 2.00000
37 -4.5889 2.00000
38 -4.4156 2.00000
39 -4.3245 2.00000
40 -4.2147 2.00000
41 -4.1062 2.00000
42 -4.0566 2.00000
43 -4.0284 2.00000
44 -3.9479 2.00000
45 -3.8611 2.00000
46 -3.6000 2.00000
47 -3.4863 2.00000
48 -3.3600 2.00000
49 -3.3113 2.00000
50 -3.1798 2.00000
51 -3.1035 2.00000
52 -3.0340 2.00000
53 -2.8901 2.00000
54 -2.7415 2.00000
55 -2.7175 2.00000
56 -2.4899 2.00000
57 -2.3102 2.00000
58 -2.1421 2.00000
59 -2.0846 2.00000
60 -1.9291 2.00000
61 -1.7826 2.00000
62 -1.5894 2.00000
63 -1.5439 2.00000
64 -1.4269 2.00000
65 -1.2740 2.00000
66 -1.0482 2.00000
67 -0.9857 2.00000
68 -0.8345 2.00000
69 -0.6747 2.00000
70 -0.5298 2.00000
71 -0.3319 2.00000
72 -0.0392 2.00075
73 1.5902 -0.00000
74 2.2303 -0.00000
75 2.3081 -0.00000
76 2.4627 -0.00000
77 2.5308 -0.00000
78 2.5990 -0.00000
79 2.6752 -0.00000
80 2.8318 -0.00000
81 2.9864 -0.00000
82 3.0885 -0.00000
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87 3.7070 -0.00000
88 3.8323 -0.00000
89 3.9405 -0.00000
90 4.0122 -0.00000
91 4.1565 -0.00000
92 4.2068 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.052 26.585 0.001 0.001 0.000 0.002 0.002 0.000
26.585 37.100 0.001 0.001 0.000 0.002 0.002 0.000
0.001 0.001 4.275 -0.000 0.000 7.970 -0.001 0.000
0.001 0.001 -0.000 4.275 0.000 -0.001 7.970 0.000
0.000 0.000 0.000 0.000 4.275 0.000 0.000 7.970
0.002 0.002 7.970 -0.001 0.000 14.871 -0.001 0.000
0.002 0.002 -0.001 7.970 0.000 -0.001 14.871 0.000
0.000 0.000 0.000 0.000 7.970 0.000 0.000 14.870
total augmentation occupancy for first ion, spin component: 1
5.579 -2.091 0.015 0.032 -0.008 -0.005 -0.009 0.003
-2.091 0.897 -0.020 -0.034 0.004 0.005 0.007 -0.001
0.015 -0.020 2.988 0.010 -0.014 -0.670 -0.001 0.005
0.032 -0.034 0.010 2.909 -0.004 -0.000 -0.653 0.001
-0.008 0.004 -0.014 -0.004 2.909 0.005 0.001 -0.646
-0.005 0.005 -0.670 -0.000 0.005 0.159 -0.000 -0.001
-0.009 0.007 -0.001 -0.653 0.001 -0.000 0.155 -0.000
0.003 -0.001 0.005 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 54.17790 54.17790 54.17790
Ewald 13476.84378-16167.27092 13421.86170 9.68420 94.21031 -50.58779
Hartree 14925.27767-13664.73440 14785.88016 -21.43588 35.63321 -14.70611
E(xc) -533.87717 -534.81222 -533.07830 0.14213 0.09439 -0.07191
Local -30197.99129 28000.69365-29995.34314 16.37547 -119.75029 66.03552
n-local 697.30482 694.40732 688.89647 1.63666 1.28511 -3.27112
augment -87.72861 -83.65823 -85.95814 -0.43654 -0.57338 0.15311
Kinetic 1667.66356 1699.00805 1658.11135 -9.63252 -9.82605 4.10056
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.6706639 -2.1888524 -5.4520104 -3.6664831 1.0733090 1.6522562
in kB 2.5452804 -3.3347482 -8.3062162 -5.5859398 1.6352017 2.5172361
external PRESSURE = -3.0318947 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
-----------------------------------------------------------------------------------------------
-.275E+00 0.952E+02 0.297E+01 0.239E+00 -.955E+02 -.328E+01 0.440E-01 0.323E+00 0.313E+00 -.497E-04 -.642E-03 0.287E-04
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0.654E+00 0.959E+02 0.169E+01 -.585E+00 -.961E+02 -.217E+01 -.667E-01 0.864E-01 0.540E+00 0.588E-04 -.769E-03 -.199E-03
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-.257E+02 0.619E+03 -.502E+02 0.494E+02 -.640E+03 0.568E+02 -.237E+02 0.208E+02 -.658E+01 0.403E-03 -.125E-02 -.122E-03
-.256E+02 0.618E+03 0.511E+02 0.491E+02 -.639E+03 -.577E+02 -.236E+02 0.209E+02 0.661E+01 0.727E-04 -.190E-02 0.132E-03
-.260E+02 0.614E+03 -.509E+02 0.493E+02 -.635E+03 0.574E+02 -.233E+02 0.208E+02 -.644E+01 0.708E-04 -.104E-02 -.120E-03
-.255E+02 -.661E+03 0.753E+02 0.235E+02 0.674E+03 -.116E+03 0.164E+01 -.130E+02 0.417E+02 -.270E-01 0.177E-01 -.401E-02
0.623E+02 -.225E+03 -.326E+02 -.646E+02 0.224E+03 0.341E+02 0.247E+01 0.267E+01 -.205E+01 -.577E-02 -.292E-02 0.147E-02
0.410E+02 0.107E+03 -.318E+02 -.463E+02 -.107E+03 0.365E+02 0.526E+01 0.634E+00 -.475E+01 0.683E-04 -.926E-04 -.318E-04
0.418E+02 0.108E+03 0.313E+02 -.472E+02 -.109E+03 -.360E+02 0.532E+01 0.779E+00 0.471E+01 0.582E-04 -.911E-04 0.108E-04
0.417E+02 0.107E+03 -.310E+02 -.470E+02 -.108E+03 0.358E+02 0.530E+01 0.738E+00 -.470E+01 0.798E-05 -.790E-04 0.199E-04
0.409E+02 0.106E+03 0.308E+02 -.461E+02 -.107E+03 -.355E+02 0.525E+01 0.717E+00 0.469E+01 0.676E-04 -.662E-04 0.559E-04
0.773E+02 -.116E+03 -.853E+00 -.853E+02 0.118E+03 0.630E+00 0.799E+01 -.182E+01 0.359E+00 0.248E-02 -.217E-02 0.230E-03
-.543E+02 -.126E+03 -.531E+02 0.591E+02 0.128E+03 0.578E+02 -.523E+01 -.219E+01 -.532E+01 -.795E-04 -.536E-03 0.986E-03
0.239E+02 -.540E+02 -.738E+02 -.267E+02 0.533E+02 0.803E+02 0.290E+01 0.479E+00 -.709E+01 0.262E-03 -.921E-03 0.121E-02
-----------------------------------------------------------------------------------------------
0.114E+03 -.216E+02 -.308E+02 -.711E-14 0.171E-12 -.114E-12 -.113E+03 0.217E+02 0.308E+02 -.177E-01 -.218E-01 -.910E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21683 6.26944 1.97282 0.006576 0.003043 0.002008
1.20084 8.21383 0.63627 0.040197 -0.081544 -0.046185
3.12768 6.27486 3.37867 -0.035915 -0.009547 -0.009445
3.13702 8.22825 4.70286 -0.078833 -0.005676 -0.021491
1.55691 14.15498 1.54307 -0.095831 -0.023209 -0.021506
2.54636 14.17103 4.14724 -0.040890 -0.058728 0.090531
1.22305 11.96515 0.69520 0.130929 0.166915 -0.048463
3.08416 11.95063 4.71377 0.320244 0.101091 0.084670
1.16927 10.08303 2.04761 0.083421 -0.033728 -0.107162
1.23917 4.28131 0.66067 -0.000688 -0.008005 0.009466
3.15432 10.10956 3.26807 0.011001 0.047948 0.163529
3.15338 4.28827 4.69437 -0.005134 -0.017536 -0.002025
5.04095 6.27290 1.98844 0.001502 -0.150438 0.056620
5.04831 8.17795 0.64515 -0.008844 -0.160668 -0.145575
6.96319 6.30664 3.36462 0.038530 -0.025851 0.006552
6.94362 8.25234 4.70685 0.096763 -0.065845 -0.035559
0.27502 14.19901 3.53748 0.240186 0.062601 -0.007360
5.07973 11.97076 0.56634 0.022212 0.339283 0.016887
7.04495 12.22945 4.64076 -0.071280 -0.033304 0.173281
5.10152 10.07598 1.95682 -0.046083 0.163770 -0.037341
5.06903 4.30693 0.65789 0.001337 -0.075316 -0.001318
6.94121 10.21743 3.39506 0.123726 -0.163825 0.027112
6.98648 4.31828 4.69601 0.007841 -0.011433 -0.018686
5.14778 13.25782 1.65003 0.002436 0.173695 0.512638
7.37932 15.69875 4.05464 -0.153593 -0.202407 -0.066980
1.30991 2.96780 1.72569 0.019375 0.023424 -0.028529
3.23438 2.98049 3.62205 0.018171 0.018463 0.018420
5.15121 2.99805 1.72799 0.003801 -0.031455 -0.014460
7.05869 3.01715 3.61599 0.018702 0.017649 0.024585
4.14360 15.83285 1.90644 -0.409878 -0.485793 1.079256
3.22934 14.93209 2.41985 0.136695 0.814564 -0.620973
0.55533 2.90922 2.38631 -0.018345 -0.002032 0.013186
2.47521 2.90180 2.97004 -0.018328 -0.003632 -0.013410
4.39150 2.92469 2.38102 -0.006397 -0.021038 0.011468
6.30119 2.94610 2.95899 -0.020026 -0.008156 -0.015316
6.42914 15.88569 3.99313 -0.021580 -0.034607 0.134889
4.79715 16.09355 2.60106 -0.397750 0.028516 -0.617734
4.76191 13.17145 2.55634 0.105750 -0.247188 -0.545582
-----------------------------------------------------------------------------------
total drift: 0.046086 0.015589 0.028576
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -207.3446719632 eV
energy without entropy= -207.3468802546 energy(sigma->0) = -207.34540806
d Force = 0.5777546E-02[ 0.121E-03, 0.114E-01] d Energy = 0.5822259E-02-0.447E-04
d Force = 0.1466770E+02[ 0.147E+02, 0.147E+02] d Ewald = 0.1466789E+02-0.183E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.3577942E-01 (-0.6991438E+00)
number of electron 144.0000032 magnetization
augmentation part -0.5843730 magnetization
free energy = -0.207380444950E+03 energy without entropy= -0.207382682458E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 2) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.2151468E-01 (-0.2408069E-01)
number of electron 144.0000032 magnetization
augmentation part -0.5751603 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7753
0.7753
free energy = -0.207401959628E+03 energy without entropy= -0.207404204234E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 3) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) : 0.1589182E-02 (-0.5869550E-03)
number of electron 144.0000032 magnetization
augmentation part -0.5779600 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2230
1.2230 1.2230
free energy = -0.207400370446E+03 energy without entropy= -0.207402623083E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 4) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.5037892E-03 (-0.4642842E-03)
number of electron 144.0000032 magnetization
augmentation part -0.5801953 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1549
1.5953 1.0433 0.8262
free energy = -0.207399866657E+03 energy without entropy= -0.207402122686E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 5) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) : 0.8120747E-05 (-0.8760611E-04)
number of electron 144.0000032 magnetization
augmentation part -0.5799207 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3342
2.3711 0.8740 1.0459 1.0459
free energy = -0.207399858536E+03 energy without entropy= -0.207402113148E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 6) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.1671032E-04 (-0.5568537E-04)
number of electron 144.0000032 magnetization
augmentation part -0.5798455 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2139
2.3264 1.0492 1.0492 0.8224 0.8224
free energy = -0.207399875246E+03 energy without entropy= -0.207402129213E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 7) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.1417773E-05 (-0.9868911E-05)
number of electron 144.0000032 magnetization
augmentation part -0.5798455 magnetization
free energy = -0.207399876664E+03 energy without entropy= -0.207402130225E+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 -88.6405 2 -88.6721 3 -88.6526 4 -88.7128 5 -88.4772
6 -88.3619 7 -88.5658 8 -88.4752 9 -88.5635 10 -89.0335
11 -88.6718 12 -89.0424 13 -88.6196 14 -88.6240 15 -88.6616
16 -88.6766 17 -89.2224 18 -89.1229 19 -88.7720 20 -88.5818
21 -89.0204 22 -88.7088 23 -89.0435 24 -76.0136 25 -76.0328
26 -75.8750 27 -75.8947 28 -75.8748 29 -75.8770 30 -76.9113
31 -33.0336 32 -39.2004 33 -39.2337 34 -39.2151 35 -39.1849
36 -40.5650 37 -40.8292 38 -40.1895
E-fermi : 0.5130 XC(G=0): -5.5826 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.4298 2.00000
2 -20.6129 2.00000
3 -20.3509 2.00000
4 -20.3008 2.00000
5 -20.0822 2.00000
6 -20.0793 2.00000
7 -19.5822 2.00000
8 -11.3364 2.00000
9 -10.8100 2.00000
10 -10.3373 2.00000
11 -9.7137 2.00000
12 -9.3485 2.00000
13 -9.2986 2.00000
14 -9.2570 2.00000
15 -9.0334 2.00000
16 -8.8842 2.00000
17 -8.7864 2.00000
18 -8.6002 2.00000
19 -8.2455 2.00000
20 -8.0411 2.00000
21 -8.0373 2.00000
22 -7.9139 2.00000
23 -7.5400 2.00000
24 -7.1909 2.00000
25 -7.1059 2.00000
26 -6.8072 2.00000
27 -6.5121 2.00000
28 -6.3480 2.00000
29 -6.2468 2.00000
30 -5.9359 2.00000
31 -5.6662 2.00000
32 -5.5428 2.00000
33 -5.3970 2.00000
34 -5.2575 2.00000
35 -5.0042 2.00000
36 -4.9379 2.00000
37 -4.7622 2.00000
38 -4.4876 2.00000
39 -4.2056 2.00000
40 -3.9523 2.00000
41 -3.9174 2.00000
42 -3.9080 2.00000
43 -3.8667 2.00000
44 -3.7336 2.00000
45 -3.6062 2.00000
46 -3.5049 2.00000
47 -3.4944 2.00000
48 -3.4917 2.00000
49 -3.3473 2.00000
50 -3.2636 2.00000
51 -3.0635 2.00000
52 -3.0154 2.00000
53 -2.8598 2.00000
54 -2.6908 2.00000
55 -2.5383 2.00000
56 -2.4055 2.00000
57 -2.2437 2.00000
58 -2.1762 2.00000
59 -2.1364 2.00000
60 -2.0304 2.00000
61 -1.6754 2.00000
62 -1.5662 2.00000
63 -1.4594 2.00000
64 -1.4309 2.00000
65 -1.1876 2.00000
66 -1.1444 2.00000
67 -0.8398 2.00000
68 -0.5479 2.00000
69 -0.4306 2.00000
70 -0.3917 2.00000
71 0.0235 2.00292
72 0.3469 1.99503
73 1.3249 -0.00000
74 1.4897 -0.00000
75 1.5724 -0.00000
76 1.6896 -0.00000
77 1.8070 -0.00000
78 1.8603 -0.00000
79 1.9230 -0.00000
80 2.0629 -0.00000
81 2.2292 -0.00000
82 2.5052 -0.00000
83 2.6483 -0.00000
84 2.6687 -0.00000
85 2.9529 -0.00000
86 3.0970 -0.00000
87 3.2270 -0.00000
88 3.2968 -0.00000
89 3.3609 -0.00000
90 3.4217 -0.00000
91 3.4477 -0.00000
92 3.7488 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.4295 2.00000
2 -20.4606 2.00000
3 -20.4492 2.00000
4 -20.3510 2.00000
5 -20.3008 2.00000
6 -19.7325 2.00000
7 -19.7130 2.00000
8 -10.9282 2.00000
9 -10.7744 2.00000
10 -10.5213 2.00000
11 -10.0848 2.00000
12 -9.9202 2.00000
13 -9.4801 2.00000
14 -9.3758 2.00000
15 -9.1264 2.00000
16 -8.7613 2.00000
17 -8.4876 2.00000
18 -8.2801 2.00000
19 -8.2623 2.00000
20 -8.1407 2.00000
21 -7.7814 2.00000
22 -7.4816 2.00000
23 -7.4446 2.00000
24 -7.2767 2.00000
25 -7.0933 2.00000
26 -6.7203 2.00000
27 -6.4151 2.00000
28 -6.4108 2.00000
29 -6.3831 2.00000
30 -6.0212 2.00000
31 -5.7961 2.00000
32 -5.5531 2.00000
33 -5.2404 2.00000
34 -5.0950 2.00000
35 -4.8227 2.00000
36 -4.6139 2.00000
37 -4.3212 2.00000
38 -4.2984 2.00000
39 -4.2694 2.00000
40 -4.0982 2.00000
41 -4.0201 2.00000
42 -3.8025 2.00000
43 -3.7882 2.00000
44 -3.7599 2.00000
45 -3.6902 2.00000
46 -3.6214 2.00000
47 -3.5579 2.00000
48 -3.4766 2.00000
49 -3.2821 2.00000
50 -3.2149 2.00000
51 -3.0038 2.00000
52 -2.9126 2.00000
53 -2.7683 2.00000
54 -2.6999 2.00000
55 -2.6282 2.00000
56 -2.5580 2.00000
57 -2.4510 2.00000
58 -2.2130 2.00000
59 -2.0651 2.00000
60 -2.0509 2.00000
61 -2.0360 2.00000
62 -1.8965 2.00000
63 -1.8094 2.00000
64 -1.6920 2.00000
65 -1.4572 2.00000
66 -1.2737 2.00000
67 -1.2083 2.00000
68 -1.1368 2.00000
69 -1.0640 2.00000
70 -0.7360 2.00000
71 -0.5216 2.00000
72 -0.3021 2.00000
73 1.3050 -0.00000
74 1.5692 -0.00000
75 1.6884 -0.00000
76 1.8823 -0.00000
77 2.0376 -0.00000
78 2.2328 -0.00000
79 2.4469 -0.00000
80 2.6968 -0.00000
81 2.8589 -0.00000
82 2.9090 -0.00000
83 3.1035 -0.00000
84 3.3051 -0.00000
85 3.4030 -0.00000
86 3.4609 -0.00000
87 3.5375 -0.00000
88 3.6424 -0.00000
89 3.7307 -0.00000
90 3.8283 -0.00000
91 4.0345 -0.00000
92 4.2098 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.4293 2.00000
2 -20.5816 2.00000
3 -20.3501 2.00000
4 -20.2991 2.00000
5 -20.0803 2.00000
6 -20.0774 2.00000
7 -19.6252 2.00000
8 -10.8831 2.00000
9 -10.4563 2.00000
10 -10.0456 2.00000
11 -9.7010 2.00000
12 -9.4495 2.00000
13 -9.3262 2.00000
14 -9.2702 2.00000
15 -9.1753 2.00000
16 -9.1563 2.00000
17 -8.9673 2.00000
18 -8.8513 2.00000
19 -8.5832 2.00000
20 -8.2976 2.00000
21 -8.2499 2.00000
22 -7.9702 2.00000
23 -7.6970 2.00000
24 -7.2409 2.00000
25 -7.1806 2.00000
26 -6.8588 2.00000
27 -6.5251 2.00000
28 -6.3761 2.00000
29 -6.1256 2.00000
30 -5.8300 2.00000
31 -5.7745 2.00000
32 -5.7393 2.00000
33 -5.6145 2.00000
34 -5.3379 2.00000
35 -5.1706 2.00000
36 -4.9756 2.00000
37 -4.7220 2.00000
38 -4.6207 2.00000
39 -4.4636 2.00000
40 -4.4584 2.00000
41 -4.1733 2.00000
42 -4.1373 2.00000
43 -3.8391 2.00000
44 -3.7230 2.00000
45 -3.6737 2.00000
46 -3.5847 2.00000
47 -3.4747 2.00000
48 -3.3681 2.00000
49 -3.3559 2.00000
50 -3.0954 2.00000
51 -2.7741 2.00000
52 -2.6800 2.00000
53 -2.6106 2.00000
54 -2.5043 2.00000
55 -2.3056 2.00000
56 -2.0944 2.00000
57 -1.9263 2.00000
58 -1.8100 2.00000
59 -1.7133 2.00000
60 -1.6587 2.00000
61 -1.5616 2.00000
62 -1.3072 2.00000
63 -1.2074 2.00000
64 -1.1166 2.00000
65 -0.9878 2.00000
66 -0.8319 2.00000
67 -0.6964 2.00000
68 -0.6594 2.00000
69 -0.5595 2.00000
70 -0.3507 2.00000
71 -0.2241 2.00000
72 -0.0985 2.00013
73 1.4716 -0.00000
74 1.6041 -0.00000
75 2.1063 -0.00000
76 2.1435 -0.00000
77 2.2754 -0.00000
78 2.3619 -0.00000
79 2.4516 -0.00000
80 2.5149 -0.00000
81 2.6437 -0.00000
82 2.7252 -0.00000
83 2.7827 -0.00000
84 2.9214 -0.00000
85 3.0519 -0.00000
86 3.2575 -0.00000
87 3.3560 -0.00000
88 3.4630 -0.00000
89 3.5143 -0.00000
90 3.7615 -0.00000
91 3.8489 -0.00000
92 3.9373 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.4290 2.00000
2 -20.4366 2.00000
3 -20.4252 2.00000
4 -20.3501 2.00000
5 -20.2989 2.00000
6 -19.7601 2.00000
7 -19.7407 2.00000
8 -10.5089 2.00000
9 -10.3501 2.00000
10 -10.1545 2.00000
11 -9.8273 2.00000
12 -9.6996 2.00000
13 -9.5073 2.00000
14 -9.4231 2.00000
15 -9.1714 2.00000
16 -9.0380 2.00000
17 -8.9870 2.00000
18 -8.9673 2.00000
19 -8.8545 2.00000
20 -8.3647 2.00000
21 -8.3392 2.00000
22 -8.1656 2.00000
23 -7.6605 2.00000
24 -7.1618 2.00000
25 -7.1465 2.00000
26 -6.7381 2.00000
27 -6.2662 2.00000
28 -5.9558 2.00000
29 -5.7637 2.00000
30 -5.6546 2.00000
31 -5.5020 2.00000
32 -5.3593 2.00000
33 -5.3372 2.00000
34 -5.1161 2.00000
35 -4.9793 2.00000
36 -4.8076 2.00000
37 -4.6757 2.00000
38 -4.4257 2.00000
39 -4.3313 2.00000
40 -4.2100 2.00000
41 -4.1015 2.00000
42 -4.0500 2.00000
43 -4.0233 2.00000
44 -3.9457 2.00000
45 -3.8623 2.00000
46 -3.6382 2.00000
47 -3.4741 2.00000
48 -3.3558 2.00000
49 -3.3114 2.00000
50 -3.1779 2.00000
51 -3.1043 2.00000
52 -3.0416 2.00000
53 -2.8864 2.00000
54 -2.7373 2.00000
55 -2.7147 2.00000
56 -2.4905 2.00000
57 -2.3004 2.00000
58 -2.1382 2.00000
59 -2.0801 2.00000
60 -1.9254 2.00000
61 -1.7682 2.00000
62 -1.5773 2.00000
63 -1.5374 2.00000
64 -1.4163 2.00000
65 -1.2657 2.00000
66 -1.0388 2.00000
67 -0.9762 2.00000
68 -0.8300 2.00000
69 -0.6658 2.00000
70 -0.5201 2.00000
71 -0.3161 2.00000
72 -0.0277 2.00089
73 1.6219 -0.00000
74 2.2479 -0.00000
75 2.3189 -0.00000
76 2.4771 -0.00000
77 2.5407 -0.00000
78 2.6130 -0.00000
79 2.6820 -0.00000
80 2.8386 -0.00000
81 2.9991 -0.00000
82 3.1006 -0.00000
83 3.1783 -0.00000
84 3.3887 -0.00000
85 3.4737 -0.00000
86 3.6247 -0.00000
87 3.7150 -0.00000
88 3.8456 -0.00000
89 3.9495 -0.00000
90 4.0184 -0.00000
91 4.1692 -0.00000
92 4.2146 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.052 26.584 0.001 0.001 0.000 0.002 0.002 0.000
26.584 37.099 0.001 0.001 0.000 0.002 0.002 0.000
0.001 0.001 4.275 -0.000 0.000 7.970 -0.001 0.000
0.001 0.001 -0.000 4.275 0.000 -0.001 7.970 0.000
0.000 0.000 0.000 0.000 4.274 0.000 0.000 7.970
0.002 0.002 7.970 -0.001 0.000 14.870 -0.001 0.000
0.002 0.002 -0.001 7.970 0.000 -0.001 14.870 0.000
0.000 0.000 0.000 0.000 7.970 0.000 0.000 14.870
total augmentation occupancy for first ion, spin component: 1
5.585 -2.094 0.016 0.032 -0.007 -0.005 -0.009 0.003
-2.094 0.898 -0.021 -0.034 0.004 0.005 0.007 -0.001
0.016 -0.021 2.989 0.009 -0.014 -0.671 -0.000 0.005
0.032 -0.034 0.009 2.912 -0.004 0.000 -0.654 0.001
-0.007 0.004 -0.014 -0.004 2.912 0.005 0.001 -0.647
-0.005 0.005 -0.671 0.000 0.005 0.159 -0.000 -0.001
-0.009 0.007 -0.000 -0.654 0.001 -0.000 0.155 -0.000
0.003 -0.001 0.005 0.001 -0.647 -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 54.17790 54.17790 54.17790
Ewald 13467.33466-16149.99828 13402.31011 15.25448 91.52820 -51.01522
Hartree 14912.64074-13649.08771 14770.77352 -20.17094 35.25367 -14.49107
E(xc) -534.03870 -534.98106 -533.26593 0.15796 0.07911 -0.07294
Local -30174.07370 27967.88341-29961.32093 10.36665 -117.39751 65.81275
n-local 696.74049 693.92615 688.38396 1.62330 1.39915 -3.23010
augment -87.73680 -83.59176 -85.84151 -0.44955 -0.54773 0.16655
Kinetic 1667.81990 1699.68064 1660.02546 -10.00180 -9.41955 4.28741
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.8645013 -1.9906971 -4.7574201 -3.2198977 0.8953347 1.4573800
in kB 4.3641090 -3.0328557 -7.2479980 -4.9055604 1.3640553 2.2203394
external PRESSURE = -1.9722482 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
-----------------------------------------------------------------------------------------------
-.274E+00 0.950E+02 0.297E+01 0.241E+00 -.953E+02 -.328E+01 0.407E-01 0.313E+00 0.311E+00 0.108E-03 0.530E-03 0.705E-04
-.793E+00 0.111E+02 0.115E+01 0.527E+00 -.110E+02 -.106E+01 0.306E+00 -.268E+00 -.127E+00 0.168E-03 -.868E-03 -.320E-03
0.152E+01 0.946E+02 -.327E+01 -.147E+01 -.950E+02 0.357E+01 -.882E-01 0.335E+00 -.309E+00 -.129E-03 0.417E-03 0.721E-04
0.184E+01 0.914E+01 0.287E-01 -.177E+01 -.924E+01 -.321E-01 -.135E+00 0.823E-01 -.184E-01 -.430E-03 -.111E-02 -.148E-03
0.319E+02 -.319E+03 0.319E+02 -.309E+02 0.321E+03 -.303E+02 -.104E+01 -.173E+01 -.174E+01 -.370E-04 0.671E-02 -.979E-05
-.135E+02 -.323E+03 -.391E+02 0.127E+02 0.324E+03 0.371E+02 0.840E+00 -.122E+01 0.196E+01 -.102E-02 0.668E-02 0.116E-02
0.932E+01 -.174E+03 -.914E+01 -.849E+01 0.174E+03 0.841E+01 -.687E+00 0.406E+00 0.682E+00 0.319E-03 0.905E-03 0.419E-04
-.710E+00 -.171E+03 0.111E+02 0.588E+00 0.171E+03 -.948E+01 0.435E+00 0.153E-01 -.152E+01 -.554E-03 0.141E-02 -.237E-03
0.171E+01 -.780E+02 -.184E+01 -.168E+01 0.786E+02 0.133E+01 0.641E-01 -.586E+00 0.412E+00 0.658E-04 -.189E-02 0.523E-04
0.195E+01 0.192E+03 0.502E+02 -.195E+01 -.191E+03 -.518E+02 -.471E-02 -.147E+01 0.160E+01 0.174E-03 -.599E-03 0.438E-03
0.155E+01 -.790E+02 0.253E+00 -.197E+01 0.791E+02 0.108E+00 0.436E+00 -.246E-01 -.204E+00 -.312E-03 -.196E-02 0.103E-03
0.322E+01 0.192E+03 -.502E+02 -.324E+01 -.190E+03 0.518E+02 0.135E-01 -.143E+01 -.164E+01 0.502E-04 -.308E-03 -.250E-03
0.656E+00 0.957E+02 0.160E+01 -.590E+00 -.959E+02 -.210E+01 -.606E-01 0.125E+00 0.547E+00 -.871E-04 -.815E-04 -.177E-03
0.111E+01 0.156E+02 0.127E+01 -.798E+00 -.153E+02 -.121E+01 -.312E+00 -.405E+00 -.152E+00 -.170E-03 -.180E-02 -.483E-03
-.104E+01 0.924E+02 -.326E+01 0.103E+01 -.927E+02 0.347E+01 0.527E-01 0.327E+00 -.197E+00 0.160E-03 0.566E-03 0.189E-03
-.179E+01 0.797E+01 0.216E+01 0.164E+01 -.800E+01 -.162E+01 0.246E+00 -.393E-01 -.565E+00 0.566E-03 -.106E-02 -.576E-03
-.223E+00 -.248E+03 0.243E+02 0.418E+01 0.248E+03 -.252E+02 -.382E+01 0.995E+00 0.101E+01 -.209E-03 0.116E-01 0.165E-02
-.320E+01 -.125E+03 0.601E+02 0.247E+01 0.124E+03 -.597E+02 0.798E+00 0.181E+01 -.420E+00 -.538E-03 -.169E-02 -.244E-02
0.226E+01 -.199E+03 0.786E+01 -.216E+01 0.198E+03 -.628E+01 -.148E+00 0.960E+00 -.144E+01 0.875E-03 0.607E-03 0.404E-03
-.180E+01 -.678E+02 -.296E+01 0.177E+01 0.684E+02 0.217E+01 -.211E-01 -.368E+00 0.711E+00 -.150E-03 -.193E-02 0.815E-03
0.292E+01 0.191E+03 0.510E+02 -.293E+01 -.189E+03 -.524E+02 0.136E-01 -.154E+01 0.142E+01 -.165E-03 0.673E-03 -.157E-03
-.167E+01 -.879E+02 -.539E+01 0.205E+01 0.874E+02 0.466E+01 -.285E+00 0.389E+00 0.756E+00 0.631E-03 -.258E-02 0.290E-03
0.173E+01 0.188E+03 -.505E+02 -.170E+01 -.187E+03 0.522E+02 -.184E-01 -.117E+01 -.170E+01 0.514E-04 -.225E-03 -.322E-03
-.518E+02 -.423E+03 0.120E+02 0.695E+02 0.450E+03 -.278E+02 -.177E+02 -.273E+02 0.159E+02 0.119E-01 0.790E-02 0.142E-01
-.186E+02 -.631E+03 -.368E+02 0.497E+02 0.651E+03 0.492E+02 -.306E+02 -.199E+02 -.124E+02 -.140E-01 0.179E-01 0.297E-02
-.260E+02 0.622E+03 0.504E+02 0.492E+02 -.644E+03 -.572E+02 -.233E+02 0.215E+02 0.676E+01 0.174E-02 -.128E-02 -.197E-02
-.256E+02 0.619E+03 -.501E+02 0.493E+02 -.640E+03 0.566E+02 -.237E+02 0.208E+02 -.655E+01 0.136E-02 -.117E-02 0.143E-02
-.255E+02 0.618E+03 0.510E+02 0.491E+02 -.639E+03 -.576E+02 -.235E+02 0.209E+02 0.659E+01 -.158E-03 -.254E-02 -.127E-02
-.259E+02 0.614E+03 -.508E+02 0.492E+02 -.635E+03 0.572E+02 -.232E+02 0.208E+02 -.642E+01 0.133E-02 -.803E-03 0.207E-02
-.268E+02 -.663E+03 0.759E+02 0.246E+02 0.676E+03 -.117E+03 0.208E+01 -.139E+02 0.414E+02 -.420E-01 0.225E-01 0.184E-01
0.654E+02 -.222E+03 -.334E+02 -.680E+02 0.220E+03 0.351E+02 0.226E+01 0.256E+01 -.187E+01 -.485E-03 0.118E-01 -.862E-03
0.409E+02 0.107E+03 -.317E+02 -.461E+02 -.107E+03 0.364E+02 0.523E+01 0.635E+00 -.472E+01 0.260E-03 -.410E-03 -.173E-03
0.418E+02 0.108E+03 0.312E+02 -.470E+02 -.109E+03 -.359E+02 0.530E+01 0.779E+00 0.469E+01 -.684E-04 -.414E-03 -.727E-04
0.416E+02 0.107E+03 -.310E+02 -.469E+02 -.108E+03 0.357E+02 0.528E+01 0.732E+00 -.469E+01 -.588E-03 -.405E-03 0.458E-03
0.408E+02 0.106E+03 0.307E+02 -.460E+02 -.107E+03 -.354E+02 0.522E+01 0.718E+00 0.467E+01 0.166E-03 -.347E-03 0.241E-03
0.787E+02 -.116E+03 -.117E+01 -.877E+02 0.118E+03 0.931E+00 0.834E+01 -.188E+01 0.335E+00 0.610E-02 0.137E-02 0.811E-03
-.569E+02 -.126E+03 -.528E+02 0.624E+02 0.128E+03 0.579E+02 -.561E+01 -.221E+01 -.542E+01 -.895E-03 0.308E-02 0.124E-02
0.257E+02 -.520E+02 -.742E+02 -.289E+02 0.510E+02 0.814E+02 0.313E+01 0.709E+00 -.729E+01 -.559E-03 0.303E-03 0.227E-02
-----------------------------------------------------------------------------------------------
0.114E+03 -.207E+02 -.304E+02 -.959E-13 -.618E-12 0.000E+00 -.114E+03 0.206E+02 0.303E+02 -.366E-01 0.713E-01 0.399E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21698 6.26964 1.97274 0.006588 -0.009120 -0.000086
1.20173 8.21216 0.63498 0.038435 -0.084983 -0.032747
3.12716 6.27465 3.37854 -0.037086 -0.010559 -0.008965
3.13569 8.22817 4.70200 -0.063769 -0.018192 -0.022752
1.55827 14.15783 1.54588 -0.106327 -0.021069 -0.070350
2.54768 14.17320 4.14797 -0.036271 0.006818 0.018469
1.22727 11.96964 0.69573 0.140537 0.140853 -0.056449
3.08990 11.95681 4.71274 0.311475 0.076905 0.107676
1.17153 10.08175 2.04389 0.096844 -0.005118 -0.090200
1.23914 4.28132 0.66080 -0.001151 0.007263 -0.004510
3.15403 10.10993 3.27062 0.021656 0.054198 0.156260
3.15333 4.28807 4.69434 -0.008968 -0.004503 0.009617
5.04100 6.26805 1.98991 0.003485 -0.126330 0.045064
5.04836 8.16934 0.64061 -0.003106 -0.094638 -0.098748
6.96389 6.30614 3.36472 0.038923 -0.033495 0.004742
6.94572 8.25087 4.70602 0.089125 -0.080222 -0.031261
0.27869 14.19757 3.53299 0.135059 0.133333 0.108368
5.08186 11.97757 0.57337 0.062685 0.231202 -0.073731
7.04701 12.22488 4.64282 -0.054122 -0.002974 0.145028
5.10151 10.06988 1.95894 -0.048184 0.189499 -0.081956
5.06903 4.30493 0.65779 0.002345 -0.060596 -0.012765
6.94541 10.21213 3.39398 0.096513 -0.131358 0.025085
6.98654 4.31816 4.69579 0.010741 0.001018 -0.003119
5.15952 13.26345 1.65646 0.116702 0.189650 0.153218
7.37108 15.69752 4.05394 0.491327 -0.408386 -0.073932
1.31027 2.96825 1.72514 -0.010435 0.004106 0.014621
3.23475 2.98084 3.62241 -0.008874 0.001646 -0.018048
5.15133 2.99693 1.72769 -0.009433 -0.055343 0.011179
7.05901 3.01757 3.61643 -0.009698 -0.004377 -0.018979
4.12228 15.84414 1.92051 -0.167552 -0.123736 0.421555
3.22425 14.95407 2.41414 -0.377771 0.240191 -0.220601
0.55494 2.90923 2.38657 0.009810 0.001765 -0.010393
2.47483 2.90182 2.96981 0.007219 0.000288 0.006700
4.39139 2.92416 2.38133 0.006810 -0.020293 0.000553
6.30080 2.94597 2.95864 0.007355 -0.005152 0.007585
6.43182 15.88140 3.99810 -0.606989 0.064995 0.096338
4.78720 16.09441 2.59241 -0.088058 0.165473 -0.284375
4.76348 13.15310 2.54486 -0.055842 -0.208760 -0.118092
-----------------------------------------------------------------------------------
total drift: 0.061586 0.008799 0.030294
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -207.3998766642 eV
energy without entropy= -207.4021302250 energy(sigma->0) = -207.40062785
d Force = 0.5482917E-01[ 0.313E-01, 0.784E-01] d Energy = 0.5520470E-01-0.376E-03
d Force = 0.1178848E+02[ 0.117E+02, 0.118E+02] d Ewald = 0.1178805E+02 0.432E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.055205 1 .order -0.054829 -0.078351 -0.031308
(g-gl).g = 0.168E+00 g.g = 0.221E+00 gl.gl = 0.479E+00
g(Force) = 0.221E+00 g(Stress)= 0.000E+00 ortho = 0.123E-02
gamma = 0.34989
trial = 0.35403
opt step = 0.57269 (harmonic = 0.58963) maximal distance =0.03556046
next E = -207.409634 (d E = -0.06496)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.2734652E-02 (-0.2673945E+00)
number of electron 144.0000043 magnetization
augmentation part -0.5761142 magnetization
free energy = -0.207402609899E+03 energy without entropy= -0.207404884615E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 2) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.8164560E-02 (-0.9183661E-02)
number of electron 144.0000043 magnetization
augmentation part -0.5701509 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7918
0.7918
free energy = -0.207410774458E+03 energy without entropy= -0.207413054227E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 3) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) : 0.5976099E-03 (-0.2367437E-03)
number of electron 144.0000043 magnetization
augmentation part -0.5718905 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2144
1.2144 1.2144
free energy = -0.207410176849E+03 energy without entropy= -0.207412461660E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 4) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.2049669E-03 (-0.1482705E-03)
number of electron 144.0000043 magnetization
augmentation part -0.5729675 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1913
1.6840 1.0025 0.8874
free energy = -0.207409971882E+03 energy without entropy= -0.207412258345E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 5) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.4413243E-05 (-0.3459062E-04)
number of electron 144.0000043 magnetization
augmentation part -0.5728394 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3391
2.3584 0.8888 1.0545 1.0545
free energy = -0.207409976295E+03 energy without entropy= -0.207412261985E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 6) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.7076149E-05 (-0.2013940E-04)
number of electron 144.0000043 magnetization
augmentation part -0.5728753 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2418
2.3286 0.8763 0.8763 1.0640 1.0640
free energy = -0.207409983371E+03 energy without entropy= -0.207412268483E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 7) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1599932E-05 (-0.3072632E-05)
number of electron 144.0000043 magnetization
augmentation part -0.5728753 magnetization
free energy = -0.207409984971E+03 energy without entropy= -0.207412269831E+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 -88.6345 2 -88.6664 3 -88.6469 4 -88.7054 5 -88.4683
6 -88.3474 7 -88.5595 8 -88.4687 9 -88.5568 10 -89.0274
11 -88.6661 12 -89.0372 13 -88.6145 14 -88.6204 15 -88.6554
16 -88.6692 17 -89.2100 18 -89.1183 19 -88.7608 20 -88.5769
21 -89.0150 22 -88.6996 23 -89.0377 24 -76.0264 25 -76.0164
26 -75.8728 27 -75.8924 28 -75.8726 29 -75.8746 30 -76.9892
31 -33.0328 32 -39.1912 33 -39.2254 34 -39.2100 35 -39.1762
36 -40.6497 37 -40.9726 38 -40.2607
E-fermi : 0.5180 XC(G=0): -5.5884 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.5860 2.00000
2 -20.6091 2.00000
3 -20.3670 2.00000
4 -20.3500 2.00000
5 -20.0782 2.00000
6 -20.0762 2.00000
7 -19.5791 2.00000
8 -11.3287 2.00000
9 -10.8068 2.00000
10 -10.3412 2.00000
11 -9.7444 2.00000
12 -9.4152 2.00000
13 -9.3040 2.00000
14 -9.2708 2.00000
15 -9.0294 2.00000
16 -8.8799 2.00000
17 -8.7830 2.00000
18 -8.6011 2.00000
19 -8.2409 2.00000
20 -8.0385 2.00000
21 -8.0342 2.00000
22 -7.9073 2.00000
23 -7.5349 2.00000
24 -7.1866 2.00000
25 -7.0963 2.00000
26 -6.8043 2.00000
27 -6.5082 2.00000
28 -6.3468 2.00000
29 -6.2397 2.00000
30 -5.9404 2.00000
31 -5.6872 2.00000
32 -5.5394 2.00000
33 -5.4027 2.00000
34 -5.2626 2.00000
35 -5.0032 2.00000
36 -4.9637 2.00000
37 -4.7960 2.00000
38 -4.4866 2.00000
39 -4.2360 2.00000
40 -3.9447 2.00000
41 -3.9151 2.00000
42 -3.9050 2.00000
43 -3.8809 2.00000
44 -3.7312 2.00000
45 -3.6034 2.00000
46 -3.5020 2.00000
47 -3.4938 2.00000
48 -3.4889 2.00000
49 -3.3364 2.00000
50 -3.2631 2.00000
51 -3.0591 2.00000
52 -3.0098 2.00000
53 -2.8604 2.00000
54 -2.6851 2.00000
55 -2.5318 2.00000
56 -2.4000 2.00000
57 -2.2381 2.00000
58 -2.1677 2.00000
59 -2.1299 2.00000
60 -2.0218 2.00000
61 -1.6699 2.00000
62 -1.5553 2.00000
63 -1.4527 2.00000
64 -1.4250 2.00000
65 -1.1805 2.00000
66 -1.1398 2.00000
67 -0.8276 2.00000
68 -0.5382 2.00000
69 -0.4247 2.00000
70 -0.3824 2.00000
71 0.0330 2.00321
72 0.3521 1.99449
73 1.3333 -0.00000
74 1.4963 -0.00000
75 1.5777 -0.00000
76 1.6986 -0.00000
77 1.8146 -0.00000
78 1.8735 -0.00000
79 1.9327 -0.00000
80 2.0687 -0.00000
81 2.2423 -0.00000
82 2.5185 -0.00000
83 2.6607 -0.00000
84 2.6779 -0.00000
85 2.9631 -0.00000
86 3.1069 -0.00000
87 3.2359 -0.00000
88 3.3040 -0.00000
89 3.3658 -0.00000
90 3.4287 -0.00000
91 3.4537 -0.00000
92 3.7500 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.5857 2.00000
2 -20.4575 2.00000
3 -20.4449 2.00000
4 -20.3668 2.00000
5 -20.3502 2.00000
6 -19.7292 2.00000
7 -19.7097 2.00000
8 -10.9222 2.00000
9 -10.7651 2.00000
10 -10.5218 2.00000
11 -10.0753 2.00000
12 -9.9309 2.00000
13 -9.5975 2.00000
14 -9.3676 2.00000
15 -9.1261 2.00000
16 -8.7581 2.00000
17 -8.4991 2.00000
18 -8.2762 2.00000
19 -8.2577 2.00000
20 -8.1321 2.00000
21 -7.7854 2.00000
22 -7.4752 2.00000
23 -7.4377 2.00000
24 -7.2689 2.00000
25 -7.0902 2.00000
26 -6.7125 2.00000
27 -6.4118 2.00000
28 -6.4072 2.00000
29 -6.3792 2.00000
30 -6.0355 2.00000
31 -5.7958 2.00000
32 -5.5706 2.00000
33 -5.2438 2.00000
34 -5.0993 2.00000
35 -4.8829 2.00000
36 -4.6259 2.00000
37 -4.3254 2.00000
38 -4.2966 2.00000
39 -4.2705 2.00000
40 -4.0931 2.00000
41 -4.0144 2.00000
42 -3.8007 2.00000
43 -3.7857 2.00000
44 -3.7571 2.00000
45 -3.7036 2.00000
46 -3.6245 2.00000
47 -3.5523 2.00000
48 -3.4769 2.00000
49 -3.2784 2.00000
50 -3.2121 2.00000
51 -2.9978 2.00000
52 -2.9017 2.00000
53 -2.7633 2.00000
54 -2.6943 2.00000
55 -2.6262 2.00000
56 -2.5548 2.00000
57 -2.4463 2.00000
58 -2.2075 2.00000
59 -2.0600 2.00000
60 -2.0445 2.00000
61 -2.0309 2.00000
62 -1.8906 2.00000
63 -1.7993 2.00000
64 -1.6816 2.00000
65 -1.4489 2.00000
66 -1.2659 2.00000
67 -1.2028 2.00000
68 -1.1287 2.00000
69 -1.0574 2.00000
70 -0.7289 2.00000
71 -0.5025 2.00000
72 -0.2993 2.00000
73 1.3148 -0.00000
74 1.5760 -0.00000
75 1.6986 -0.00000
76 1.9009 -0.00000
77 2.0468 -0.00000
78 2.2430 -0.00000
79 2.4554 -0.00000
80 2.7115 -0.00000
81 2.8684 -0.00000
82 2.9170 -0.00000
83 3.1072 -0.00000
84 3.3116 -0.00000
85 3.4091 -0.00000
86 3.4708 -0.00000
87 3.5449 -0.00000
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band No. band energies occupation
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k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
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2 -20.4335 2.00000
3 -20.4209 2.00000
4 -20.3646 2.00000
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92 4.2212 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.051 26.583 0.001 0.001 0.000 0.002 0.002 0.000
26.583 37.098 0.001 0.001 0.000 0.002 0.002 0.000
0.001 0.001 4.275 -0.000 0.000 7.970 -0.001 0.000
0.001 0.001 -0.000 4.275 0.000 -0.001 7.970 0.000
0.000 0.000 0.000 0.000 4.274 0.000 0.000 7.970
0.002 0.002 7.970 -0.001 0.000 14.870 -0.001 0.000
0.002 0.002 -0.001 7.970 0.000 -0.001 14.870 0.000
0.000 0.000 0.000 0.000 7.970 0.000 0.000 14.870
total augmentation occupancy for first ion, spin component: 1
5.587 -2.095 0.016 0.032 -0.007 -0.005 -0.009 0.002
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0.016 -0.021 2.990 0.008 -0.013 -0.671 -0.000 0.005
0.032 -0.033 0.008 2.914 -0.004 0.000 -0.655 0.001
-0.007 0.004 -0.013 -0.004 2.913 0.005 0.001 -0.647
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0.002 -0.001 0.005 0.001 -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 54.17790 54.17790 54.17790
Ewald 13461.53538-16139.18646 13390.05692 18.78909 89.85228 -51.28721
Hartree 14904.70262-13639.26132 14761.32549 -19.35969 35.02203 -14.34924
E(xc) -534.14004 -535.08658 -533.38430 0.16725 0.07009 -0.07326
Local -30159.16649 27947.35123-29940.05200 6.56935 -115.95171 65.65394
n-local 696.40392 693.63115 688.08247 1.62244 1.45695 -3.20499
augment -87.74659 -83.55048 -85.76807 -0.45980 -0.53068 0.17559
Kinetic 1667.92590 1700.09730 1661.24281 -10.22750 -9.17151 4.40550
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 3.6926056 -1.8272723 -4.3187817 -2.8988534 0.7474529 1.3203278
in kB 5.6257377 -2.7838757 -6.5797260 -4.4164449 1.1387552 2.0115383
external PRESSURE = -1.2459547 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
-----------------------------------------------------------------------------------------------
-.272E+00 0.948E+02 0.297E+01 0.242E+00 -.951E+02 -.328E+01 0.385E-01 0.308E+00 0.310E+00 0.569E-04 0.506E-03 0.247E-04
-.791E+00 0.110E+02 0.110E+01 0.531E+00 -.108E+02 -.101E+01 0.300E+00 -.270E+00 -.114E+00 0.976E-04 -.642E-03 -.204E-03
0.150E+01 0.945E+02 -.326E+01 -.146E+01 -.948E+02 0.356E+01 -.828E-01 0.330E+00 -.311E+00 -.969E-04 0.435E-03 0.570E-04
0.177E+01 0.884E+01 0.138E-01 -.169E+01 -.894E+01 -.209E-01 -.129E+00 0.693E-01 -.195E-01 -.285E-03 -.765E-03 -.996E-04
0.318E+02 -.319E+03 0.322E+02 -.309E+02 0.321E+03 -.305E+02 -.102E+01 -.175E+01 -.177E+01 0.214E-03 0.525E-02 -.769E-04
-.138E+02 -.323E+03 -.389E+02 0.129E+02 0.324E+03 0.371E+02 0.861E+00 -.121E+01 0.185E+01 -.262E-03 0.533E-02 0.753E-03
0.917E+01 -.174E+03 -.916E+01 -.836E+01 0.174E+03 0.839E+01 -.660E+00 0.401E+00 0.709E+00 0.203E-03 0.463E-03 0.405E-04
-.932E+00 -.171E+03 0.111E+02 0.793E+00 0.171E+03 -.945E+01 0.448E+00 -.330E-01 -.152E+01 -.279E-03 0.816E-03 -.103E-03
0.164E+01 -.782E+02 -.173E+01 -.161E+01 0.788E+02 0.124E+01 0.793E-01 -.575E+00 0.409E+00 0.369E-04 -.143E-02 0.326E-04
0.197E+01 0.192E+03 0.502E+02 -.196E+01 -.191E+03 -.518E+02 -.529E-02 -.145E+01 0.159E+01 0.858E-04 0.955E-04 0.124E-03
0.152E+01 -.793E+02 0.196E+00 -.192E+01 0.794E+02 0.140E+00 0.426E+00 0.132E-01 -.182E+00 -.184E-03 -.147E-02 0.674E-04
0.324E+01 0.192E+03 -.502E+02 -.326E+01 -.190E+03 0.519E+02 0.130E-01 -.142E+01 -.163E+01 0.266E-04 0.135E-03 -.102E-03
0.657E+00 0.956E+02 0.155E+01 -.594E+00 -.958E+02 -.206E+01 -.590E-01 0.146E+00 0.554E+00 -.454E-04 0.109E-03 -.867E-04
0.111E+01 0.155E+02 0.121E+01 -.806E+00 -.152E+02 -.116E+01 -.303E+00 -.348E+00 -.114E+00 -.965E-04 -.117E-02 -.325E-03
-.102E+01 0.922E+02 -.321E+01 0.101E+01 -.926E+02 0.342E+01 0.488E-01 0.315E+00 -.212E+00 0.116E-03 0.516E-03 0.132E-03
-.170E+01 0.774E+01 0.204E+01 0.155E+01 -.778E+01 -.153E+01 0.236E+00 -.556E-01 -.536E+00 0.365E-03 -.748E-03 -.357E-03
-.140E+00 -.249E+03 0.239E+02 0.414E+01 0.248E+03 -.249E+02 -.393E+01 0.111E+01 0.111E+01 -.180E-03 0.778E-02 0.866E-03
-.281E+01 -.125E+03 0.601E+02 0.211E+01 0.124E+03 -.598E+02 0.790E+00 0.173E+01 -.423E+00 -.338E-03 -.714E-03 -.129E-02
0.233E+01 -.198E+03 0.790E+01 -.223E+01 0.197E+03 -.630E+01 -.144E+00 0.967E+00 -.147E+01 0.462E-03 0.367E-03 0.287E-03
-.172E+01 -.678E+02 -.269E+01 0.169E+01 0.684E+02 0.194E+01 -.172E-01 -.353E+00 0.640E+00 -.880E-04 -.139E-02 0.517E-03
0.292E+01 0.191E+03 0.511E+02 -.293E+01 -.189E+03 -.525E+02 0.148E-01 -.153E+01 0.140E+01 -.927E-04 0.657E-03 -.116E-03
-.158E+01 -.880E+02 -.535E+01 0.196E+01 0.875E+02 0.463E+01 -.294E+00 0.425E+00 0.748E+00 0.375E-03 -.184E-02 0.184E-03
0.174E+01 0.188E+03 -.505E+02 -.170E+01 -.187E+03 0.522E+02 -.210E-01 -.116E+01 -.168E+01 0.262E-04 0.222E-03 -.125E-03
-.523E+02 -.425E+03 0.124E+02 0.706E+02 0.452E+03 -.282E+02 -.181E+02 -.277E+02 0.158E+02 0.700E-02 0.609E-02 0.755E-02
-.192E+02 -.630E+03 -.367E+02 0.509E+02 0.649E+03 0.490E+02 -.308E+02 -.197E+02 -.123E+02 -.964E-02 0.141E-01 0.164E-02
-.259E+02 0.622E+03 0.503E+02 0.491E+02 -.644E+03 -.570E+02 -.232E+02 0.215E+02 0.675E+01 0.946E-03 -.512E-03 -.122E-02
-.255E+02 0.619E+03 -.500E+02 0.492E+02 -.640E+03 0.565E+02 -.237E+02 0.208E+02 -.654E+01 0.799E-03 -.526E-03 0.914E-03
-.255E+02 0.619E+03 0.509E+02 0.490E+02 -.640E+03 -.575E+02 -.235E+02 0.210E+02 0.658E+01 -.117E-03 -.136E-02 -.785E-03
-.259E+02 0.614E+03 -.507E+02 0.491E+02 -.635E+03 0.570E+02 -.232E+02 0.208E+02 -.641E+01 0.682E-03 -.270E-03 0.126E-02
-.277E+02 -.664E+03 0.763E+02 0.254E+02 0.678E+03 -.118E+03 0.236E+01 -.144E+02 0.412E+02 -.253E-01 0.187E-01 0.994E-02
0.674E+02 -.220E+03 -.339E+02 -.702E+02 0.217E+03 0.357E+02 0.212E+01 0.247E+01 -.176E+01 0.522E-03 0.920E-02 -.996E-03
0.408E+02 0.107E+03 -.316E+02 -.460E+02 -.107E+03 0.363E+02 0.522E+01 0.635E+00 -.471E+01 0.425E-04 -.258E-03 -.184E-04
0.417E+02 0.108E+03 0.311E+02 -.470E+02 -.109E+03 -.358E+02 0.528E+01 0.778E+00 0.468E+01 -.351E-04 -.262E-03 -.273E-04
0.416E+02 0.107E+03 -.310E+02 -.468E+02 -.108E+03 0.357E+02 0.528E+01 0.729E+00 -.468E+01 -.342E-03 -.254E-03 0.266E-03
0.407E+02 0.106E+03 0.307E+02 -.459E+02 -.107E+03 -.353E+02 0.521E+01 0.719E+00 0.466E+01 0.369E-04 -.219E-03 0.100E-03
0.796E+02 -.116E+03 -.138E+01 -.892E+02 0.119E+03 0.113E+01 0.857E+01 -.192E+01 0.319E+00 0.321E-02 0.161E-02 0.478E-03
-.585E+02 -.126E+03 -.525E+02 0.645E+02 0.128E+03 0.579E+02 -.585E+01 -.222E+01 -.547E+01 -.826E-03 0.263E-02 0.388E-03
0.268E+02 -.507E+02 -.744E+02 -.302E+02 0.496E+02 0.819E+02 0.328E+01 0.860E+00 -.740E+01 -.307E-03 0.343E-03 0.113E-02
-----------------------------------------------------------------------------------------------
0.115E+03 -.200E+02 -.300E+02 -.497E-13 -.711E-14 0.711E-13 -.115E+03 0.199E+02 0.300E+02 -.232E-01 0.615E-01 0.208E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21706 6.26977 1.97269 0.007192 -0.016826 -0.001466
1.20227 8.21113 0.63418 0.038557 -0.087584 -0.027335
3.12684 6.27452 3.37846 -0.037204 -0.011387 -0.008864
3.13487 8.22811 4.70147 -0.059220 -0.027570 -0.027713
1.55911 14.15959 1.54761 -0.115365 -0.017388 -0.098365
2.54850 14.17454 4.14843 -0.031025 0.045588 -0.025179
1.22988 11.97241 0.69606 0.144632 0.126327 -0.062047
3.09344 11.96063 4.71210 0.307636 0.060538 0.118465
1.17293 10.08096 2.04160 0.104555 0.010029 -0.079998
1.23912 4.28132 0.66088 -0.000812 0.016285 -0.013189
3.15385 10.11015 3.27219 0.025436 0.059794 0.152531
3.15329 4.28794 4.69433 -0.012189 0.002436 0.017859
5.04103 6.26506 1.99082 0.003016 -0.115502 0.041505
5.04839 8.16402 0.63781 -0.003071 -0.051108 -0.071029
6.96432 6.30583 3.36479 0.040901 -0.039145 0.001849
6.94702 8.24997 4.70551 0.083237 -0.088456 -0.028741
0.28096 14.19667 3.53021 0.070199 0.176460 0.175493
5.08318 11.98177 0.57771 0.087850 0.165846 -0.130125
7.04829 12.22205 4.64409 -0.048474 0.016605 0.128852
5.10151 10.06612 1.96026 -0.044237 0.208635 -0.106556
5.06902 4.30370 0.65773 0.003537 -0.051670 -0.019995
6.94800 10.20885 3.39330 0.083734 -0.106576 0.024714
6.98657 4.31808 4.69565 0.013129 0.008377 0.006325
5.16678 13.26693 1.66044 0.191971 0.210371 -0.060763
7.36598 15.69676 4.05350 0.908709 -0.536619 -0.080359
1.31049 2.96853 1.72481 -0.028082 -0.007659 0.040820
3.23498 2.98105 3.62263 -0.024824 -0.008792 -0.040416
5.15141 2.99623 1.72750 -0.016695 -0.070516 0.026782
7.05920 3.01782 3.61671 -0.026222 -0.018029 -0.045628
4.10911 15.85111 1.92921 0.015980 0.148545 0.002927
3.22111 14.96765 2.41060 -0.741794 -0.167772 0.046279
0.55470 2.90923 2.38673 0.027789 0.003941 -0.025065
2.47460 2.90183 2.96966 0.023554 0.002550 0.018950
4.39132 2.92383 2.38152 0.015299 -0.020009 -0.006129
6.30056 2.94588 2.95843 0.024648 -0.003453 0.021405
6.43348 15.87874 4.00118 -0.988780 0.129046 0.074373
4.78105 16.09494 2.58706 0.115797 0.248831 -0.083934
4.76445 13.14176 2.53777 -0.159366 -0.194141 0.143769
-----------------------------------------------------------------------------------
total drift: 0.048475 0.012885 0.036300
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -207.4099849710 eV
energy without entropy= -207.4122698309 energy(sigma->0) = -207.41074659
d Force = 0.9964208E-02[ 0.591E-03, 0.193E-01] d Energy = 0.1010831E-01-0.144E-03
d Force = 0.7240721E+01[ 0.723E+01, 0.726E+01] d Ewald = 0.7240622E+01 0.988E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1588413E-01 (-0.7409786E+00)
number of electron 144.0000078 magnetization
augmentation part -0.5748690 magnetization
free energy = -0.207425867503E+03 energy without entropy= -0.207428119277E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 2) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.2137972E-01 (-0.2490530E-01)
number of electron 144.0000078 magnetization
augmentation part -0.5749179 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8420
0.8420
free energy = -0.207447247226E+03 energy without entropy= -0.207449509753E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 3) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) : 0.1212916E-02 (-0.8252504E-03)
number of electron 144.0000078 magnetization
augmentation part -0.5725575 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1732
1.1732 1.1732
free energy = -0.207446034310E+03 energy without entropy= -0.207448312535E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 4) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) : 0.3655351E-03 (-0.2437632E-03)
number of electron 144.0000078 magnetization
augmentation part -0.5749930 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2870
1.9476 0.9567 0.9567
free energy = -0.207445668775E+03 energy without entropy= -0.207447952272E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 5) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) :-0.3924346E-04 (-0.8626458E-04)
number of electron 144.0000078 magnetization
augmentation part -0.5753117 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2742
2.2038 0.9182 0.9874 0.9874
free energy = -0.207445708018E+03 energy without entropy= -0.207447988507E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 6) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.1441689E-04 (-0.3246575E-04)
number of electron 144.0000078 magnetization
augmentation part -0.5740266 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2747
2.3744 1.1105 1.1105 0.8890 0.8890
free energy = -0.207445722435E+03 energy without entropy= -0.207448002031E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 7) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.3427629E-05 (-0.4328858E-05)
number of electron 144.0000078 magnetization
augmentation part -0.5740266 magnetization
free energy = -0.207445725863E+03 energy without entropy= -0.207448005655E+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 -88.6272 2 -88.6598 3 -88.6395 4 -88.6941 5 -88.4502
6 -88.3204 7 -88.5540 8 -88.4630 9 -88.5482 10 -89.0197
11 -88.6583 12 -89.0318 13 -88.6083 14 -88.6154 15 -88.6469
16 -88.6577 17 -89.1772 18 -89.1059 19 -88.7384 20 -88.5687
21 -89.0088 22 -88.6847 23 -89.0305 24 -76.0272 25 -76.0537
26 -75.8635 27 -75.8851 28 -75.8638 29 -75.8646 30 -77.0087
31 -33.0071 32 -39.1899 33 -39.2247 34 -39.2075 35 -39.1748
36 -40.3234 37 -41.0910 38 -40.2427
E-fermi : 0.5247 XC(G=0): -5.5905 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.0000 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
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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
19.050 26.582 0.001 0.001 0.000 0.002 0.002 0.000
26.582 37.097 0.001 0.001 0.000 0.003 0.002 0.000
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0.000 0.000 0.000 0.000 7.969 0.000 0.000 14.869
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 54.17790 54.17790 54.17790
Ewald 13450.25135-16124.00595 13371.27084 23.18990 89.04709 -51.81534
Hartree 14893.10341-13626.75239 14746.56688 -18.24055 34.71924 -14.67130
E(xc) -534.12394 -535.08460 -533.39663 0.18402 0.05326 -0.07356
Local -30136.31861 27920.04142-29907.27926 1.88524 -115.24228 66.18222
n-local 696.82897 693.77326 688.09177 1.52442 1.60852 -3.18265
augment -87.81075 -83.55991 -85.71121 -0.49093 -0.50414 0.19779
Kinetic 1666.95277 1699.87726 1662.36449 -10.71481 -8.77277 4.57425
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 3.0611062 -1.5330012 -3.9152411 -2.6627101 0.9089140 1.2113967
in kB 4.6636394 -2.3355495 -5.9649261 -4.0566772 1.3847436 1.8455804
external PRESSURE = -1.2122787 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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0.764E+02 -.116E+03 -.233E+01 -.837E+02 0.118E+03 0.228E+01 0.771E+01 -.179E+01 0.197E+00 -.370E-02 0.391E-02 0.113E-05
-.607E+02 -.125E+03 -.518E+02 0.672E+02 0.128E+03 0.575E+02 -.616E+01 -.224E+01 -.548E+01 -.161E-02 0.385E-02 -.698E-03
0.282E+02 -.485E+02 -.735E+02 -.318E+02 0.472E+02 0.809E+02 0.341E+01 0.109E+01 -.730E+01 -.363E-03 0.525E-03 0.140E-02
-----------------------------------------------------------------------------------------------
0.115E+03 -.182E+02 -.287E+02 -.746E-13 0.547E-12 0.995E-13 -.115E+03 0.181E+02 0.288E+02 0.607E-02 0.830E-01 0.113E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21732 6.26962 1.97259 0.007030 -0.032367 -0.003360
1.20375 8.20805 0.63258 0.040000 -0.077641 -0.009070
3.12569 6.27412 3.37818 -0.031997 -0.015091 -0.009856
3.13262 8.22752 4.70022 -0.024571 -0.039212 -0.025065
1.55803 14.16164 1.54807 -0.165516 -0.010830 -0.129705
2.54901 14.17723 4.14856 -0.024397 0.053680 -0.033301
1.23618 11.97859 0.69531 0.139114 0.065799 -0.069755
3.10414 11.96695 4.71352 0.228916 0.050394 0.106922
1.17682 10.08008 2.03696 0.109858 0.052946 -0.058179
1.23908 4.28164 0.66073 -0.001472 0.004002 -0.005007
3.15410 10.11161 3.27725 0.038951 0.061739 0.110346
3.15302 4.28783 4.69464 -0.014360 -0.003522 0.011339
5.04113 6.25880 1.99285 0.007020 -0.068838 0.023780
5.04837 8.15585 0.63266 0.002065 0.009361 -0.007863
6.96569 6.30466 3.36491 0.034623 -0.048433 -0.007031
6.95038 8.24705 4.70427 0.056943 -0.094568 -0.016446
0.28537 14.19885 3.52983 0.100688 -0.176810 0.130505
5.08664 11.99063 0.58109 0.151184 0.093920 -0.141431
7.04908 12.21855 4.64829 0.003133 0.037207 0.054731
5.10065 10.06504 1.95998 -0.025249 0.189873 -0.123758
5.06909 4.30104 0.65727 0.004280 -0.055991 -0.011075
6.95312 10.20238 3.39287 0.049366 -0.049603 0.001823
6.98687 4.31813 4.69558 0.014199 -0.006089 0.001262
5.18028 13.27567 1.66464 0.142212 0.155582 -0.032970
7.37654 15.68543 4.05137 -0.652400 0.083284 -0.041686
1.31025 2.96876 1.72513 -0.008720 -0.001855 0.017923
3.23481 2.98118 3.62215 -0.008237 -0.002838 -0.018520
5.15119 2.99395 1.72777 -0.003523 -0.072718 0.004523
7.05896 3.01783 3.61620 -0.007098 -0.014406 -0.022723
4.09161 15.86338 1.94101 -0.062341 0.236913 -0.416011
3.20263 14.98279 2.40672 -0.748964 -0.320539 0.219651
0.55491 2.90931 2.38646 0.009080 0.002814 -0.009490
2.47474 2.90189 2.96982 0.006725 0.001113 0.004884
4.39152 2.92300 2.38166 0.001961 -0.023208 0.005126
6.30071 2.94570 2.95855 0.007804 -0.006043 0.007820
6.41675 15.87763 4.00676 0.445734 -0.169881 0.143009
4.77495 16.10043 2.57823 0.332392 0.306974 0.180314
4.76271 13.12271 2.53094 -0.154435 -0.115119 0.168344
-----------------------------------------------------------------------------------
total drift: 0.047854 0.025011 0.023637
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -207.4457258629 eV
energy without entropy= -207.4480056554 energy(sigma->0) = -207.44648579
d Force = 0.3623820E-01[ 0.464E-02, 0.678E-01] d Energy = 0.3574089E-01 0.497E-03
d Force = 0.1489074E+02[ 0.148E+02, 0.149E+02] d Ewald = 0.1488961E+02 0.113E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.035741 1 .order -0.036238 -0.067836 -0.004640
(g-gl).g = 0.164E+00 g.g = 0.169E+00 gl.gl = 0.221E+00
g(Force) = 0.169E+00 g(Stress)= 0.000E+00 ortho = 0.270E-02
gamma = 0.74328
trial = 0.39776
opt step = 0.42853 (harmonic = 0.42696) maximal distance =0.01630954
next E = -207.445905 (d E = -0.03592)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 1) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.6795639E-04 (-0.4467748E-02)
number of electron 144.0000080 magnetization
augmentation part -0.5743360 magnetization
free energy = -0.207445790392E+03 energy without entropy= -0.207448066900E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 2) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.1382693E-03 (-0.1538933E-03)
number of electron 144.0000080 magnetization
augmentation part -0.5743321 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8764
0.8764
free energy = -0.207445928661E+03 energy without entropy= -0.207448206097E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 3) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) : 0.5408656E-05 (-0.4679882E-05)
number of electron 144.0000080 magnetization
augmentation part -0.5743321 magnetization
free energy = -0.207445923252E+03 energy without entropy= -0.207448201713E+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 -88.6263 2 -88.6592 3 -88.6385 4 -88.6930 5 -88.4493
6 -88.3187 7 -88.5533 8 -88.4625 9 -88.5469 10 -89.0186
11 -88.6570 12 -89.0308 13 -88.6072 14 -88.6141 15 -88.6459
16 -88.6566 17 -89.1743 18 -89.1050 19 -88.7359 20 -88.5668
21 -89.0078 22 -88.6828 23 -89.0294 24 -76.0262 25 -76.0540
26 -75.8631 27 -75.8847 28 -75.8624 29 -75.8642 30 -77.0122
31 -33.0063 32 -39.1893 33 -39.2241 34 -39.2067 35 -39.1742
36 -40.2957 37 -41.0989 38 -40.2399
E-fermi : 0.5257 XC(G=0): -5.5916 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.6561 2.00000
2 -20.6028 2.00000
3 -20.3634 2.00000
4 -20.2692 2.00000
5 -20.0717 2.00000
6 -20.0691 2.00000
7 -19.5716 2.00000
8 -11.3133 2.00000
9 -10.8010 2.00000
10 -10.3427 2.00000
11 -9.7845 2.00000
12 -9.4524 2.00000
13 -9.2857 2.00000
14 -9.2636 2.00000
15 -8.9932 2.00000
16 -8.8648 2.00000
17 -8.7653 2.00000
18 -8.5818 2.00000
19 -8.2228 2.00000
20 -8.0325 2.00000
21 -8.0289 2.00000
22 -7.8908 2.00000
23 -7.5194 2.00000
24 -7.1813 2.00000
25 -7.0786 2.00000
26 -6.8012 2.00000
27 -6.5011 2.00000
28 -6.3389 2.00000
29 -6.2273 2.00000
30 -5.9311 2.00000
31 -5.6933 2.00000
32 -5.5270 2.00000
33 -5.3922 2.00000
34 -5.2598 2.00000
35 -5.0076 2.00000
36 -4.9764 2.00000
37 -4.7916 2.00000
38 -4.4803 2.00000
39 -4.2692 2.00000
40 -3.9437 2.00000
41 -3.9072 2.00000
42 -3.8998 2.00000
43 -3.8853 2.00000
44 -3.7163 2.00000
45 -3.5986 2.00000
46 -3.4954 2.00000
47 -3.4917 2.00000
48 -3.4806 2.00000
49 -3.3576 2.00000
50 -3.2574 2.00000
51 -3.0478 2.00000
52 -2.9963 2.00000
53 -2.8561 2.00000
54 -2.6719 2.00000
55 -2.5205 2.00000
56 -2.3920 2.00000
57 -2.2294 2.00000
58 -2.1521 2.00000
59 -2.1098 2.00000
60 -2.0028 2.00000
61 -1.6600 2.00000
62 -1.5411 2.00000
63 -1.4438 2.00000
64 -1.4158 2.00000
65 -1.1650 2.00000
66 -1.1329 2.00000
67 -0.8124 2.00000
68 -0.5301 2.00000
69 -0.4154 2.00000
70 -0.3685 2.00000
71 0.0424 2.00334
72 0.3597 1.99457
73 1.3485 -0.00000
74 1.5044 -0.00000
75 1.5840 -0.00000
76 1.7112 -0.00000
77 1.8309 -0.00000
78 1.8881 -0.00000
79 1.9459 -0.00000
80 2.0755 -0.00000
81 2.2580 -0.00000
82 2.5224 -0.00000
83 2.6697 -0.00000
84 2.6906 -0.00000
85 2.9736 -0.00000
86 3.1137 -0.00000
87 3.2505 -0.00000
88 3.3038 -0.00000
89 3.3692 -0.00000
90 3.4327 -0.00000
91 3.4590 -0.00000
92 3.7540 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.6559 2.00000
2 -20.4512 2.00000
3 -20.4383 2.00000
4 -20.3633 2.00000
5 -20.2693 2.00000
6 -19.7225 2.00000
7 -19.7020 2.00000
8 -10.9106 2.00000
9 -10.7441 2.00000
10 -10.5238 2.00000
11 -10.0561 2.00000
12 -9.9505 2.00000
13 -9.6801 2.00000
14 -9.3382 2.00000
15 -9.1143 2.00000
16 -8.7094 2.00000
17 -8.4854 2.00000
18 -8.2701 2.00000
19 -8.2528 2.00000
20 -8.1111 2.00000
21 -7.7797 2.00000
22 -7.4636 2.00000
23 -7.4229 2.00000
24 -7.2545 2.00000
25 -7.0822 2.00000
26 -6.6997 2.00000
27 -6.4069 2.00000
28 -6.4020 2.00000
29 -6.3714 2.00000
30 -6.0339 2.00000
31 -5.7923 2.00000
32 -5.5638 2.00000
33 -5.2356 2.00000
34 -5.0897 2.00000
35 -4.9019 2.00000
36 -4.6276 2.00000
37 -4.3382 2.00000
38 -4.2887 2.00000
39 -4.2651 2.00000
40 -4.0954 2.00000
41 -4.0031 2.00000
42 -3.7919 2.00000
43 -3.7809 2.00000
44 -3.7539 2.00000
45 -3.7227 2.00000
46 -3.6226 2.00000
47 -3.5640 2.00000
48 -3.4695 2.00000
49 -3.2684 2.00000
50 -3.2074 2.00000
51 -2.9886 2.00000
52 -2.8876 2.00000
53 -2.7545 2.00000
54 -2.6831 2.00000
55 -2.6198 2.00000
56 -2.5446 2.00000
57 -2.4337 2.00000
58 -2.1995 2.00000
59 -2.0520 2.00000
60 -2.0370 2.00000
61 -2.0225 2.00000
62 -1.8846 2.00000
63 -1.7826 2.00000
64 -1.6564 2.00000
65 -1.4384 2.00000
66 -1.2526 2.00000
67 -1.1955 2.00000
68 -1.1153 2.00000
69 -1.0508 2.00000
70 -0.7135 2.00000
71 -0.4757 2.00000
72 -0.2966 2.00000
73 1.3253 -0.00000
74 1.5798 -0.00000
75 1.7116 -0.00000
76 1.9218 -0.00000
77 2.0640 -0.00000
78 2.2599 -0.00000
79 2.4601 -0.00000
80 2.7118 -0.00000
81 2.8859 -0.00000
82 2.9238 -0.00000
83 3.1215 -0.00000
84 3.3180 -0.00000
85 3.4229 -0.00000
86 3.4644 -0.00000
87 3.5533 -0.00000
88 3.6587 -0.00000
89 3.7691 -0.00000
90 3.8386 -0.00000
91 4.0488 -0.00000
92 4.2207 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.6557 2.00000
2 -20.5715 2.00000
3 -20.3610 2.00000
4 -20.2691 2.00000
5 -20.0698 2.00000
6 -20.0672 2.00000
7 -19.6146 2.00000
8 -10.8583 2.00000
9 -10.4520 2.00000
10 -10.0770 2.00000
11 -9.7521 2.00000
12 -9.4726 2.00000
13 -9.3615 2.00000
14 -9.2644 2.00000
15 -9.1662 2.00000
16 -9.1493 2.00000
17 -8.9483 2.00000
18 -8.8323 2.00000
19 -8.5642 2.00000
20 -8.2768 2.00000
21 -8.2379 2.00000
22 -7.9496 2.00000
23 -7.6729 2.00000
24 -7.2287 2.00000
25 -7.1652 2.00000
26 -6.8521 2.00000
27 -6.5152 2.00000
28 -6.3502 2.00000
29 -6.1096 2.00000
30 -5.8287 2.00000
31 -5.7646 2.00000
32 -5.7333 2.00000
33 -5.6220 2.00000
34 -5.3364 2.00000
35 -5.1790 2.00000
36 -5.0019 2.00000
37 -4.7875 2.00000
38 -4.6158 2.00000
39 -4.4555 2.00000
40 -4.4483 2.00000
41 -4.1828 2.00000
42 -4.1311 2.00000
43 -3.8532 2.00000
44 -3.7150 2.00000
45 -3.6856 2.00000
46 -3.6025 2.00000
47 -3.4726 2.00000
48 -3.3683 2.00000
49 -3.3520 2.00000
50 -3.0845 2.00000
51 -2.7552 2.00000
52 -2.6642 2.00000
53 -2.5995 2.00000
54 -2.4937 2.00000
55 -2.2964 2.00000
56 -2.0727 2.00000
57 -1.9053 2.00000
58 -1.7872 2.00000
59 -1.6840 2.00000
60 -1.6393 2.00000
61 -1.5466 2.00000
62 -1.2912 2.00000
63 -1.1937 2.00000
64 -1.0967 2.00000
65 -0.9636 2.00000
66 -0.8084 2.00000
67 -0.6850 2.00000
68 -0.6389 2.00000
69 -0.5404 2.00000
70 -0.3220 2.00000
71 -0.2123 2.00000
72 -0.0821 2.00015
73 1.5080 -0.00000
74 1.6184 -0.00000
75 2.1235 -0.00000
76 2.1665 -0.00000
77 2.2944 -0.00000
78 2.3774 -0.00000
79 2.4732 -0.00000
80 2.5313 -0.00000
81 2.6610 -0.00000
82 2.7399 -0.00000
83 2.8022 -0.00000
84 2.9407 -0.00000
85 3.0748 -0.00000
86 3.2759 -0.00000
87 3.3725 -0.00000
88 3.4723 -0.00000
89 3.5209 -0.00000
90 3.7679 -0.00000
91 3.8719 -0.00000
92 3.9619 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.6554 2.00000
2 -20.4271 2.00000
3 -20.4143 2.00000
4 -20.3607 2.00000
5 -20.2691 2.00000
6 -19.7501 2.00000
7 -19.7297 2.00000
8 -10.4971 2.00000
9 -10.3178 2.00000
10 -10.1687 2.00000
11 -9.8215 2.00000
12 -9.7789 2.00000
13 -9.5745 2.00000
14 -9.3901 2.00000
15 -9.1835 2.00000
16 -9.0105 2.00000
17 -8.9739 2.00000
18 -8.9440 2.00000
19 -8.8487 2.00000
20 -8.3515 2.00000
21 -8.3308 2.00000
22 -8.1679 2.00000
23 -7.6195 2.00000
24 -7.1501 2.00000
25 -7.1367 2.00000
26 -6.7259 2.00000
27 -6.2390 2.00000
28 -5.9473 2.00000
29 -5.7644 2.00000
30 -5.6543 2.00000
31 -5.4998 2.00000
32 -5.3528 2.00000
33 -5.3260 2.00000
34 -5.1248 2.00000
35 -5.0066 2.00000
36 -4.8036 2.00000
37 -4.7488 2.00000
38 -4.4262 2.00000
39 -4.3287 2.00000
40 -4.2008 2.00000
41 -4.0923 2.00000
42 -4.0387 2.00000
43 -4.0100 2.00000
44 -3.9407 2.00000
45 -3.8668 2.00000
46 -3.6611 2.00000
47 -3.4765 2.00000
48 -3.3424 2.00000
49 -3.3022 2.00000
50 -3.1688 2.00000
51 -3.0978 2.00000
52 -3.0374 2.00000
53 -2.8740 2.00000
54 -2.7249 2.00000
55 -2.7035 2.00000
56 -2.4868 2.00000
57 -2.2822 2.00000
58 -2.1257 2.00000
59 -2.0662 2.00000
60 -1.9125 2.00000
61 -1.7364 2.00000
62 -1.5485 2.00000
63 -1.5186 2.00000
64 -1.3960 2.00000
65 -1.2439 2.00000
66 -1.0203 2.00000
67 -0.9568 2.00000
68 -0.8200 2.00000
69 -0.6450 2.00000
70 -0.4993 2.00000
71 -0.2823 2.00000
72 -0.0150 2.00089
73 1.6610 -0.00000
74 2.2693 -0.00000
75 2.3381 -0.00000
76 2.5024 -0.00000
77 2.5556 -0.00000
78 2.6362 -0.00000
79 2.6970 -0.00000
80 2.8575 -0.00000
81 3.0228 -0.00000
82 3.1152 -0.00000
83 3.1932 -0.00000
84 3.4199 -0.00000
85 3.4881 -0.00000
86 3.6313 -0.00000
87 3.7250 -0.00000
88 3.8618 -0.00000
89 3.9687 -0.00000
90 4.0313 -0.00000
91 4.1861 -0.00000
92 4.2315 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.050 26.582 0.001 0.001 0.000 0.002 0.002 0.000
26.582 37.096 0.001 0.001 0.000 0.003 0.002 0.000
0.001 0.001 4.275 -0.000 0.000 7.970 -0.001 0.000
0.001 0.001 -0.000 4.274 0.000 -0.001 7.970 0.000
0.000 0.000 0.000 0.000 4.274 0.000 0.000 7.969
0.002 0.003 7.970 -0.001 0.000 14.870 -0.001 0.000
0.002 0.002 -0.001 7.970 0.000 -0.001 14.870 0.000
0.000 0.000 0.000 0.000 7.969 0.000 0.000 14.869
total augmentation occupancy for first ion, spin component: 1
5.598 -2.101 0.018 0.031 -0.006 -0.006 -0.008 0.002
-2.101 0.902 -0.022 -0.033 0.003 0.006 0.007 -0.001
0.018 -0.022 2.993 0.006 -0.013 -0.672 0.001 0.004
0.031 -0.033 0.006 2.920 -0.004 0.001 -0.657 0.001
-0.006 0.003 -0.013 -0.004 2.917 0.004 0.001 -0.648
-0.006 0.006 -0.672 0.001 0.004 0.159 -0.001 -0.001
-0.008 0.007 0.001 -0.657 0.001 -0.001 0.156 -0.000
0.002 -0.001 0.004 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 54.17790 54.17790 54.17790
Ewald 13449.38177-16122.82343 13369.80981 23.53495 88.99012 -51.84923
Hartree 14892.16220-13625.74058 14745.38621 -18.14425 34.69452 -14.69872
E(xc) -534.12265 -535.08451 -533.39769 0.18531 0.05187 -0.07360
Local -30134.50057 27917.87637-29904.70137 1.49889 -115.18770 66.21886
n-local 696.86611 693.78581 688.09181 1.51725 1.61877 -3.17929
augment -87.81626 -83.56101 -85.70723 -0.49377 -0.50213 0.19959
Kinetic 1666.88510 1699.85906 1662.45360 -10.75696 -8.74197 4.58745
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 3.0335913 -1.5103857 -3.8869633 -2.6585748 0.9234793 1.2050586
in kB 4.6217200 -2.3010943 -5.9218444 -4.0503770 1.4069341 1.8359241
external PRESSURE = -1.2004062 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
-----------------------------------------------------------------------------------------------
-.253E+00 0.945E+02 0.298E+01 0.231E+00 -.948E+02 -.328E+01 0.306E-01 0.297E+00 0.304E+00 -.122E-03 0.327E-03 0.405E-04
-.724E+00 0.107E+02 0.884E+00 0.480E+00 -.105E+02 -.828E+00 0.285E+00 -.248E+00 -.639E-01 -.420E-03 0.159E-03 0.587E-03
0.136E+01 0.941E+02 -.321E+01 -.132E+01 -.945E+02 0.351E+01 -.656E-01 0.316E+00 -.316E+00 0.523E-03 0.391E-03 -.394E-04
0.151E+01 0.839E+01 0.321E-01 -.144E+01 -.848E+01 -.336E-01 -.910E-01 0.551E-01 -.228E-01 0.785E-03 0.371E-05 0.186E-04
0.318E+02 -.318E+03 0.327E+02 -.309E+02 0.319E+03 -.309E+02 -.108E+01 -.176E+01 -.192E+01 -.156E-02 0.529E-02 -.149E-03
-.148E+02 -.322E+03 -.391E+02 0.139E+02 0.323E+03 0.372E+02 0.929E+00 -.130E+01 0.189E+01 0.246E-03 0.507E-02 -.224E-03
0.894E+01 -.174E+03 -.917E+01 -.817E+01 0.174E+03 0.837E+01 -.622E+00 0.341E+00 0.737E+00 -.614E-03 -.107E-02 -.155E-03
-.113E+01 -.171E+03 0.112E+02 0.991E+00 0.171E+03 -.953E+01 0.364E+00 -.725E-01 -.156E+01 -.767E-03 -.177E-02 -.668E-03
0.158E+01 -.785E+02 -.152E+01 -.156E+01 0.791E+02 0.108E+01 0.989E-01 -.537E+00 0.383E+00 -.332E-03 -.689E-03 0.862E-04
0.196E+01 0.192E+03 0.502E+02 -.195E+01 -.190E+03 -.518E+02 -.595E-02 -.147E+01 0.160E+01 0.457E-04 0.268E-03 -.204E-03
0.143E+01 -.798E+02 0.168E+00 -.181E+01 0.798E+02 0.106E+00 0.417E+00 0.728E-01 -.167E+00 0.874E-04 -.617E-03 -.291E-03
0.319E+01 0.192E+03 -.502E+02 -.323E+01 -.190E+03 0.519E+02 0.199E-01 -.143E+01 -.164E+01 0.222E-03 0.455E-03 0.155E-03
0.648E+00 0.953E+02 0.149E+01 -.591E+00 -.956E+02 -.202E+01 -.484E-01 0.221E+00 0.554E+00 0.573E-04 0.149E-02 -.380E-04
0.105E+01 0.153E+02 0.931E+00 -.768E+00 -.150E+02 -.919E+00 -.275E+00 -.263E+00 -.154E-01 0.290E-03 0.881E-03 0.113E-02
-.871E+00 0.920E+02 -.305E+01 0.875E+00 -.923E+02 0.330E+01 0.320E-01 0.291E+00 -.252E+00 -.568E-03 0.440E-03 -.334E-03
-.142E+01 0.740E+01 0.180E+01 0.128E+01 -.742E+01 -.135E+01 0.202E+00 -.767E-01 -.466E+00 -.104E-02 0.187E-03 0.709E-03
-.148E+00 -.246E+03 0.246E+02 0.414E+01 0.245E+03 -.254E+02 -.388E+01 0.460E+00 0.911E+00 -.280E-02 0.606E-02 0.257E-03
-.218E+01 -.126E+03 0.596E+02 0.156E+01 0.124E+03 -.594E+02 0.780E+00 0.159E+01 -.334E+00 -.757E-03 -.135E-02 0.835E-03
0.231E+01 -.197E+03 0.822E+01 -.223E+01 0.196E+03 -.661E+01 -.726E-01 0.909E+00 -.156E+01 0.775E-04 0.992E-03 -.101E-02
-.165E+01 -.678E+02 -.229E+01 0.163E+01 0.684E+02 0.163E+01 0.219E-02 -.384E+00 0.541E+00 0.552E-04 -.140E-02 -.780E-03
0.290E+01 0.191E+03 0.512E+02 -.291E+01 -.189E+03 -.526E+02 0.170E-01 -.157E+01 0.137E+01 -.504E-05 0.639E-03 -.461E-03
-.138E+01 -.880E+02 -.517E+01 0.176E+01 0.874E+02 0.446E+01 -.324E+00 0.510E+00 0.713E+00 -.760E-03 -.189E-04 -.405E-03
0.176E+01 0.188E+03 -.506E+02 -.172E+01 -.187E+03 0.523E+02 -.272E-01 -.119E+01 -.168E+01 -.193E-03 0.421E-03 0.298E-03
-.527E+02 -.427E+03 0.117E+02 0.717E+02 0.456E+03 -.268E+02 -.188E+02 -.286E+02 0.151E+02 -.297E-01 -.100E-01 -.117E-01
-.138E+02 -.632E+03 -.367E+02 0.428E+02 0.652E+03 0.487E+02 -.297E+02 -.200E+02 -.121E+02 -.452E-01 0.469E-01 0.581E-02
-.260E+02 0.622E+03 0.504E+02 0.493E+02 -.643E+03 -.572E+02 -.233E+02 0.215E+02 0.676E+01 0.104E-02 -.818E-03 -.160E-02
-.255E+02 0.619E+03 -.501E+02 0.492E+02 -.640E+03 0.566E+02 -.237E+02 0.207E+02 -.654E+01 0.631E-03 -.416E-03 0.201E-02
-.256E+02 0.619E+03 0.511E+02 0.491E+02 -.640E+03 -.576E+02 -.235E+02 0.210E+02 0.656E+01 0.860E-03 0.459E-02 -.125E-02
-.260E+02 0.614E+03 -.508E+02 0.492E+02 -.634E+03 0.571E+02 -.232E+02 0.208E+02 -.641E+01 0.855E-03 -.306E-04 0.198E-02
-.283E+02 -.664E+03 0.752E+02 0.252E+02 0.679E+03 -.116E+03 0.300E+01 -.147E+02 0.405E+02 0.486E-01 -.820E-02 -.285E-01
0.680E+02 -.219E+03 -.329E+02 -.709E+02 0.216E+03 0.348E+02 0.212E+01 0.254E+01 -.162E+01 0.370E-02 0.186E-02 -.515E-03
0.409E+02 0.107E+03 -.317E+02 -.461E+02 -.107E+03 0.364E+02 0.524E+01 0.638E+00 -.473E+01 -.449E-04 -.176E-03 0.493E-04
0.418E+02 0.108E+03 0.312E+02 -.471E+02 -.109E+03 -.359E+02 0.530E+01 0.780E+00 0.469E+01 -.109E-03 -.177E-03 -.187E-04
0.416E+02 0.107E+03 -.311E+02 -.469E+02 -.108E+03 0.358E+02 0.529E+01 0.719E+00 -.469E+01 -.179E-03 0.811E-04 0.149E-03
0.408E+02 0.106E+03 0.307E+02 -.460E+02 -.107E+03 -.354E+02 0.522E+01 0.722E+00 0.467E+01 -.992E-04 -.565E-04 -.467E-05
0.762E+02 -.116E+03 -.240E+01 -.833E+02 0.118E+03 0.236E+01 0.765E+01 -.177E+01 0.189E+00 0.212E-02 0.326E-02 0.368E-03
-.609E+02 -.125E+03 -.518E+02 0.674E+02 0.128E+03 0.574E+02 -.619E+01 -.224E+01 -.548E+01 0.310E-02 0.162E-02 -.797E-03
0.283E+02 -.483E+02 -.734E+02 -.319E+02 0.471E+02 0.808E+02 0.341E+01 0.111E+01 -.729E+01 -.162E-02 -.152E-03 0.115E-03
-----------------------------------------------------------------------------------------------
0.115E+03 -.180E+02 -.286E+02 0.178E-13 0.291E-12 -.142E-13 -.114E+03 0.180E+02 0.287E+02 -.235E-01 0.544E-01 -.346E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21734 6.26960 1.97258 0.007212 -0.033731 -0.003633
1.20387 8.20782 0.63245 0.039805 -0.076656 -0.007719
3.12560 6.27409 3.37816 -0.031288 -0.015557 -0.009974
3.13245 8.22747 4.70012 -0.021590 -0.040580 -0.025025
1.55795 14.16180 1.54810 -0.168719 -0.010906 -0.132291
2.54905 14.17744 4.14857 -0.023987 0.053925 -0.034221
1.23666 11.97907 0.69526 0.138073 0.062210 -0.069682
3.10497 11.96744 4.71362 0.222581 0.048989 0.105911
1.17713 10.08002 2.03660 0.109963 0.055807 -0.055437
1.23908 4.28166 0.66072 -0.001325 0.002693 -0.004467
3.15412 10.11172 3.27764 0.040339 0.061638 0.106373
3.15300 4.28782 4.69467 -0.014290 -0.004326 0.010529
5.04114 6.25831 1.99300 0.007255 -0.065097 0.021966
5.04837 8.15522 0.63226 0.002354 0.015012 -0.002711
6.96580 6.30457 3.36492 0.034386 -0.049220 -0.007705
6.95064 8.24682 4.70417 0.054784 -0.095099 -0.015855
0.28572 14.19901 3.52980 0.103142 -0.205740 0.126632
5.08691 11.99132 0.58135 0.154838 0.088780 -0.140848
7.04914 12.21828 4.64861 0.006895 0.037113 0.049677
5.10058 10.06495 1.95996 -0.023679 0.188292 -0.125136
5.06909 4.30083 0.65723 0.003645 -0.057590 -0.009686
6.95351 10.20187 3.39284 0.046354 -0.044784 0.000307
6.98689 4.31814 4.69558 0.014494 -0.007540 0.000687
5.18132 13.27635 1.66497 0.136424 0.151312 -0.029857
7.37735 15.68455 4.05121 -0.755680 0.136066 -0.034560
1.31023 2.96878 1.72516 -0.007683 -0.001156 0.016186
3.23480 2.98119 3.62211 -0.007490 -0.002077 -0.017049
5.15117 2.99377 1.72779 -0.002676 -0.072520 0.002895
7.05894 3.01783 3.61616 -0.006168 -0.013749 -0.021189
4.09026 15.86433 1.94193 -0.066557 0.240559 -0.446422
3.20120 14.98396 2.40642 -0.748265 -0.331044 0.230990
0.55493 2.90932 2.38644 0.008230 0.002487 -0.008797
2.47475 2.90189 2.96983 0.005988 0.000775 0.004001
4.39153 2.92294 2.38167 0.001345 -0.023597 0.005639
6.30072 2.94569 2.95856 0.007039 -0.006434 0.006933
6.41545 15.87754 4.00719 0.538442 -0.189538 0.146461
4.77448 16.10085 2.57754 0.348957 0.309978 0.198553
4.76257 13.12124 2.53041 -0.153148 -0.108693 0.168524
-----------------------------------------------------------------------------------
total drift: 0.041340 0.034463 0.027904
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -207.4459232523 eV
energy without entropy= -207.4482017127 energy(sigma->0) = -207.44668274
d Force = 0.1831511E-03[ 0.735E-05, 0.359E-03] d Energy = 0.1973894E-03-0.142E-04
d Force = 0.1148081E+01[ 0.115E+01, 0.115E+01] d Ewald = 0.1148081E+01 0.480E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.2146267E-01 (-0.5837283E+00)
number of electron 144.0000080 magnetization
augmentation part -0.5737829 magnetization
free energy = -0.207467391328E+03 energy without entropy= -0.207469575709E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 2) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.1575853E-01 (-0.1838856E-01)
number of electron 144.0000079 magnetization
augmentation part -0.5791228 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8707
0.8707
free energy = -0.207483149863E+03 energy without entropy= -0.207485349803E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 3) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) : 0.6531555E-03 (-0.5123662E-03)
number of electron 144.0000079 magnetization
augmentation part -0.5794052 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2497
1.2497 1.2497
free energy = -0.207482496707E+03 energy without entropy= -0.207484708959E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 4) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) : 0.2416472E-03 (-0.1644925E-03)
number of electron 144.0000079 magnetization
augmentation part -0.5796214 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3124
2.0491 0.9441 0.9441
free energy = -0.207482255060E+03 energy without entropy= -0.207484475348E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 5) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.8496267E-04 (-0.8385499E-04)
number of electron 144.0000079 magnetization
augmentation part -0.5796890 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3339
2.3199 0.9137 1.0510 1.0510
free energy = -0.207482340023E+03 energy without entropy= -0.207484561098E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 6) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) : 0.5819642E-05 (-0.2860297E-04)
number of electron 144.0000079 magnetization
augmentation part -0.5795291 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3063
2.4093 0.9621 0.9621 1.0991 1.0991
free energy = -0.207482334203E+03 energy without entropy= -0.207484554825E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 7) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.9762995E-05 (-0.6338043E-05)
number of electron 144.0000079 magnetization
augmentation part -0.5795291 magnetization
free energy = -0.207482343966E+03 energy without entropy= -0.207484564530E+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 -88.6396 2 -88.6742 3 -88.6512 4 -88.7031 5 -88.4524
6 -88.3209 7 -88.5720 8 -88.4838 9 -88.5612 10 -89.0301
11 -88.6722 12 -89.0448 13 -88.6214 14 -88.6297 15 -88.6575
16 -88.6665 17 -89.1722 18 -89.1110 19 -88.7342 20 -88.5808
21 -89.0213 22 -88.6908 23 -89.0414 24 -76.0208 25 -76.0415
26 -75.8694 27 -75.8938 28 -75.8693 29 -75.8698 30 -76.8964
31 -32.9674 32 -39.2067 33 -39.2418 34 -39.2185 35 -39.1917
36 -40.3257 37 -40.8853 38 -40.1320
E-fermi : 0.5125 XC(G=0): -5.5951 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.4328 2.00000
2 -20.6135 2.00000
3 -20.3203 2.00000
4 -20.2721 2.00000
5 -20.0825 2.00000
6 -20.0785 2.00000
7 -19.5808 2.00000
8 -11.3209 2.00000
9 -10.8200 2.00000
10 -10.3436 2.00000
11 -9.7255 2.00000
12 -9.3905 2.00000
13 -9.2910 2.00000
14 -9.2682 2.00000
15 -8.9644 2.00000
16 -8.8718 2.00000
17 -8.7711 2.00000
18 -8.5877 2.00000
19 -8.2185 2.00000
20 -8.0487 2.00000
21 -8.0423 2.00000
22 -7.8952 2.00000
23 -7.5199 2.00000
24 -7.1978 2.00000
25 -7.0852 2.00000
26 -6.8176 2.00000
27 -6.5131 2.00000
28 -6.3459 2.00000
29 -6.2338 2.00000
30 -5.9273 2.00000
31 -5.6817 2.00000
32 -5.5201 2.00000
33 -5.3757 2.00000
34 -5.2608 2.00000
35 -4.9996 2.00000
36 -4.9308 2.00000
37 -4.7375 2.00000
38 -4.4882 2.00000
39 -4.2717 2.00000
40 -3.9266 2.00000
41 -3.9161 2.00000
42 -3.8981 2.00000
43 -3.8658 2.00000
44 -3.7081 2.00000
45 -3.6051 2.00000
46 -3.5048 2.00000
47 -3.4978 2.00000
48 -3.4901 2.00000
49 -3.3643 2.00000
50 -3.2632 2.00000
51 -3.0554 2.00000
52 -3.0018 2.00000
53 -2.8681 2.00000
54 -2.6780 2.00000
55 -2.5315 2.00000
56 -2.4052 2.00000
57 -2.2436 2.00000
58 -2.1603 2.00000
59 -2.1124 2.00000
60 -2.0047 2.00000
61 -1.6716 2.00000
62 -1.5556 2.00000
63 -1.4581 2.00000
64 -1.4283 2.00000
65 -1.1711 2.00000
66 -1.1481 2.00000
67 -0.8276 2.00000
68 -0.5521 2.00000
69 -0.4289 2.00000
70 -0.3822 2.00000
71 0.0257 2.00309
72 0.3462 1.99551
73 1.3410 -0.00000
74 1.4878 -0.00000
75 1.5665 -0.00000
76 1.6976 -0.00000
77 1.8265 -0.00000
78 1.8734 -0.00000
79 1.9344 -0.00000
80 2.0605 -0.00000
81 2.2437 -0.00000
82 2.5053 -0.00000
83 2.6681 -0.00000
84 2.6872 -0.00000
85 2.9610 -0.00000
86 3.1064 -0.00000
87 3.2463 -0.00000
88 3.2893 -0.00000
89 3.3539 -0.00000
90 3.4320 -0.00000
91 3.4479 -0.00000
92 3.7394 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.4325 2.00000
2 -20.4614 2.00000
3 -20.4492 2.00000
4 -20.3201 2.00000
5 -20.2723 2.00000
6 -19.7327 2.00000
7 -19.7108 2.00000
8 -10.9266 2.00000
9 -10.7441 2.00000
10 -10.5446 2.00000
11 -10.0581 2.00000
12 -9.9353 2.00000
13 -9.5844 2.00000
14 -9.3252 2.00000
15 -9.1314 2.00000
16 -8.6561 2.00000
17 -8.4993 2.00000
18 -8.2806 2.00000
19 -8.2661 2.00000
20 -8.1068 2.00000
21 -7.7921 2.00000
22 -7.4734 2.00000
23 -7.4289 2.00000
24 -7.2620 2.00000
25 -7.0938 2.00000
26 -6.7109 2.00000
27 -6.4217 2.00000
28 -6.4166 2.00000
29 -6.3824 2.00000
30 -6.0218 2.00000
31 -5.7949 2.00000
32 -5.5299 2.00000
33 -5.2118 2.00000
34 -5.0722 2.00000
35 -4.8199 2.00000
36 -4.6215 2.00000
37 -4.3337 2.00000
38 -4.2964 2.00000
39 -4.2695 2.00000
40 -4.0970 2.00000
41 -3.9982 2.00000
42 -3.7985 2.00000
43 -3.7883 2.00000
44 -3.7577 2.00000
45 -3.7090 2.00000
46 -3.6264 2.00000
47 -3.5687 2.00000
48 -3.4721 2.00000
49 -3.2765 2.00000
50 -3.2144 2.00000
51 -2.9987 2.00000
52 -2.8987 2.00000
53 -2.7634 2.00000
54 -2.6910 2.00000
55 -2.6283 2.00000
56 -2.5511 2.00000
57 -2.4390 2.00000
58 -2.2140 2.00000
59 -2.0646 2.00000
60 -2.0512 2.00000
61 -2.0353 2.00000
62 -1.9022 2.00000
63 -1.7973 2.00000
64 -1.6533 2.00000
65 -1.4535 2.00000
66 -1.2625 2.00000
67 -1.2108 2.00000
68 -1.1250 2.00000
69 -1.0680 2.00000
70 -0.7182 2.00000
71 -0.4878 2.00000
72 -0.3167 2.00000
73 1.3112 -0.00000
74 1.5570 -0.00000
75 1.7013 -0.00000
76 1.9070 -0.00000
77 2.0566 -0.00000
78 2.2519 -0.00000
79 2.4348 -0.00000
80 2.7189 -0.00000
81 2.8840 -0.00000
82 2.9102 -0.00000
83 3.1210 -0.00000
84 3.3082 -0.00000
85 3.4156 -0.00000
86 3.4576 -0.00000
87 3.5441 -0.00000
88 3.6469 -0.00000
89 3.7677 -0.00000
90 3.8264 -0.00000
91 4.0383 -0.00000
92 4.2129 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.4324 2.00000
2 -20.5823 2.00000
3 -20.3175 2.00000
4 -20.2723 2.00000
5 -20.0806 2.00000
6 -20.0766 2.00000
7 -19.6237 2.00000
8 -10.8656 2.00000
9 -10.4649 2.00000
10 -10.0581 2.00000
11 -9.7131 2.00000
12 -9.4505 2.00000
13 -9.3458 2.00000
14 -9.2552 2.00000
15 -9.1732 2.00000
16 -9.1590 2.00000
17 -8.9403 2.00000
18 -8.8375 2.00000
19 -8.5592 2.00000
20 -8.2805 2.00000
21 -8.2469 2.00000
22 -7.9595 2.00000
23 -7.6690 2.00000
24 -7.2408 2.00000
25 -7.1750 2.00000
26 -6.8719 2.00000
27 -6.5272 2.00000
28 -6.3542 2.00000
29 -6.1104 2.00000
30 -5.8186 2.00000
31 -5.7729 2.00000
32 -5.7257 2.00000
33 -5.6256 2.00000
34 -5.3380 2.00000
35 -5.1274 2.00000
36 -4.9803 2.00000
37 -4.7178 2.00000
38 -4.6175 2.00000
39 -4.4633 2.00000
40 -4.4564 2.00000
41 -4.1781 2.00000
42 -4.1217 2.00000
43 -3.8503 2.00000
44 -3.7186 2.00000
45 -3.6755 2.00000
46 -3.5901 2.00000
47 -3.4775 2.00000
48 -3.3775 2.00000
49 -3.3561 2.00000
50 -3.0927 2.00000
51 -2.7615 2.00000
52 -2.6753 2.00000
53 -2.6091 2.00000
54 -2.4996 2.00000
55 -2.3150 2.00000
56 -2.0813 2.00000
57 -1.9143 2.00000
58 -1.7961 2.00000
59 -1.6881 2.00000
60 -1.6473 2.00000
61 -1.5561 2.00000
62 -1.3043 2.00000
63 -1.2070 2.00000
64 -1.1061 2.00000
65 -0.9740 2.00000
66 -0.8234 2.00000
67 -0.6991 2.00000
68 -0.6520 2.00000
69 -0.5577 2.00000
70 -0.3334 2.00000
71 -0.2274 2.00000
72 -0.1091 2.00010
73 1.4892 -0.00000
74 1.6004 -0.00000
75 2.1130 -0.00000
76 2.1585 -0.00000
77 2.2844 -0.00000
78 2.3646 -0.00000
79 2.4623 -0.00000
80 2.5190 -0.00000
81 2.6447 -0.00000
82 2.7282 -0.00000
83 2.7878 -0.00000
84 2.9304 -0.00000
85 3.0692 -0.00000
86 3.2639 -0.00000
87 3.3606 -0.00000
88 3.4611 -0.00000
89 3.5131 -0.00000
90 3.7590 -0.00000
91 3.8656 -0.00000
92 3.9523 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.4320 2.00000
2 -20.4374 2.00000
3 -20.4252 2.00000
4 -20.3173 2.00000
5 -20.2724 2.00000
6 -19.7602 2.00000
7 -19.7385 2.00000
8 -10.5118 2.00000
9 -10.3168 2.00000
10 -10.1793 2.00000
11 -9.7890 2.00000
12 -9.7432 2.00000
13 -9.5513 2.00000
14 -9.3710 2.00000
15 -9.1915 2.00000
16 -9.0101 2.00000
17 -8.9884 2.00000
18 -8.9400 2.00000
19 -8.8606 2.00000
20 -8.3571 2.00000
21 -8.3421 2.00000
22 -8.1764 2.00000
23 -7.5874 2.00000
24 -7.1622 2.00000
25 -7.1494 2.00000
26 -6.7340 2.00000
27 -6.2433 2.00000
28 -5.9521 2.00000
29 -5.7552 2.00000
30 -5.6500 2.00000
31 -5.4894 2.00000
32 -5.3650 2.00000
33 -5.3352 2.00000
34 -5.0905 2.00000
35 -4.9806 2.00000
36 -4.8060 2.00000
37 -4.6709 2.00000
38 -4.4310 2.00000
39 -4.3356 2.00000
40 -4.1980 2.00000
41 -4.0967 2.00000
42 -4.0449 2.00000
43 -4.0092 2.00000
44 -3.9449 2.00000
45 -3.8618 2.00000
46 -3.6399 2.00000
47 -3.4764 2.00000
48 -3.3493 2.00000
49 -3.3105 2.00000
50 -3.1809 2.00000
51 -3.1089 2.00000
52 -3.0422 2.00000
53 -2.8818 2.00000
54 -2.7370 2.00000
55 -2.7145 2.00000
56 -2.5039 2.00000
57 -2.2939 2.00000
58 -2.1367 2.00000
59 -2.0792 2.00000
60 -1.9247 2.00000
61 -1.7396 2.00000
62 -1.5551 2.00000
63 -1.5277 2.00000
64 -1.4084 2.00000
65 -1.2513 2.00000
66 -1.0353 2.00000
67 -0.9694 2.00000
68 -0.8375 2.00000
69 -0.6543 2.00000
70 -0.5121 2.00000
71 -0.2925 2.00000
72 -0.0440 2.00060
73 1.6409 -0.00000
74 2.2458 -0.00000
75 2.3309 -0.00000
76 2.4921 -0.00000
77 2.5422 -0.00000
78 2.6324 -0.00000
79 2.6884 -0.00000
80 2.8497 -0.00000
81 3.0151 -0.00000
82 3.1080 -0.00000
83 3.1881 -0.00000
84 3.4142 -0.00000
85 3.4720 -0.00000
86 3.6238 -0.00000
87 3.7081 -0.00000
88 3.8494 -0.00000
89 3.9592 -0.00000
90 4.0206 -0.00000
91 4.1779 -0.00000
92 4.2191 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.052 26.585 0.001 0.001 0.000 0.002 0.002 0.000
26.585 37.100 0.001 0.001 0.000 0.003 0.002 0.000
0.001 0.001 4.275 -0.000 0.000 7.971 -0.001 0.000
0.001 0.001 -0.000 4.275 0.000 -0.001 7.970 0.000
0.000 0.000 0.000 0.000 4.275 0.000 0.000 7.970
0.002 0.003 7.971 -0.001 0.000 14.871 -0.001 0.000
0.002 0.002 -0.001 7.970 0.000 -0.001 14.871 0.000
0.000 0.000 0.000 0.000 7.970 0.000 0.000 14.871
total augmentation occupancy for first ion, spin component: 1
5.612 -2.109 0.020 0.030 -0.005 -0.006 -0.008 0.002
-2.109 0.906 -0.023 -0.032 0.003 0.006 0.007 -0.001
0.020 -0.023 2.998 0.005 -0.012 -0.674 0.001 0.004
0.030 -0.032 0.005 2.928 -0.003 0.001 -0.659 0.001
-0.005 0.003 -0.012 -0.003 2.923 0.004 0.000 -0.650
-0.006 0.006 -0.674 0.001 0.004 0.160 -0.001 -0.001
-0.008 0.007 0.001 -0.659 0.000 -0.001 0.156 -0.000
0.002 -0.001 0.004 0.001 -0.650 -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 54.17790 54.17790 54.17790
Ewald 13435.51830-16109.51189 13349.26485 24.73752 86.49738 -52.03127
Hartree 14874.25147-13609.31581 14725.58464 -17.08471 33.89652 -14.91268
E(xc) -534.04882 -535.00628 -533.34156 0.18732 0.04352 -0.07868
Local -30102.17576 27887.82586-29865.37786 -0.98965 -112.34531 66.33729
n-local 697.27860 693.83658 688.42161 1.66826 1.55322 -3.13903
augment -87.91099 -83.57028 -85.68028 -0.51167 -0.45837 0.23163
Kinetic 1665.86662 1699.32643 1662.72272 -11.07741 -8.20970 4.86960
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.9573139 -2.2374925 -4.2279770 -3.0703342 0.9772609 1.2768663
in kB 4.5055103 -3.4088520 -6.4413838 -4.6776984 1.4888710 1.9453242
external PRESSURE = -1.7815752 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
-----------------------------------------------------------------------------------------------
-.225E+00 0.942E+02 0.299E+01 0.211E+00 -.945E+02 -.329E+01 0.219E-01 0.292E+00 0.297E+00 0.857E-04 -.827E-03 0.124E-03
-.624E+00 0.103E+02 0.627E+00 0.396E+00 -.102E+02 -.606E+00 0.262E+00 -.197E+00 -.578E-02 0.298E-03 -.977E-03 -.674E-03
0.116E+01 0.938E+02 -.315E+01 -.114E+01 -.941E+02 0.346E+01 -.470E-01 0.302E+00 -.320E+00 -.536E-03 -.810E-03 0.699E-04
0.124E+01 0.802E+01 0.946E-01 -.117E+01 -.812E+01 -.785E-01 -.488E-01 0.567E-01 -.382E-01 -.748E-03 -.741E-03 0.127E-04
0.321E+02 -.317E+03 0.333E+02 -.310E+02 0.319E+03 -.313E+02 -.130E+01 -.178E+01 -.216E+01 -.115E-02 0.193E-02 0.106E-02
-.156E+02 -.321E+03 -.397E+02 0.146E+02 0.322E+03 0.376E+02 0.939E+00 -.142E+01 0.217E+01 -.367E-02 0.934E-03 -.756E-03
0.874E+01 -.174E+03 -.915E+01 -.802E+01 0.173E+03 0.833E+01 -.600E+00 0.270E+00 0.744E+00 -.308E-03 0.182E-02 -.194E-03
-.119E+01 -.171E+03 0.114E+02 0.106E+01 0.172E+03 -.968E+01 0.263E+00 -.518E-01 -.163E+01 -.623E-04 0.709E-03 0.286E-03
0.158E+01 -.786E+02 -.134E+01 -.158E+01 0.792E+02 0.953E+00 0.102E+00 -.514E+00 0.366E+00 0.211E-03 0.217E-04 0.118E-03
0.194E+01 0.192E+03 0.501E+02 -.193E+01 -.190E+03 -.517E+02 -.661E-02 -.150E+01 0.161E+01 0.698E-04 -.166E-02 0.522E-03
0.133E+01 -.801E+02 0.156E+00 -.170E+01 0.800E+02 0.537E-01 0.429E+00 0.120E+00 -.152E+00 -.368E-03 -.836E-04 0.370E-03
0.311E+01 0.191E+03 -.502E+02 -.315E+01 -.190E+03 0.519E+02 0.297E-01 -.144E+01 -.166E+01 -.313E-03 -.159E-02 -.413E-03
0.638E+00 0.950E+02 0.147E+01 -.588E+00 -.953E+02 -.202E+01 -.427E-01 0.284E+00 0.543E+00 -.299E-04 -.149E-02 0.168E-03
0.963E+00 0.150E+02 0.640E+00 -.705E+00 -.148E+02 -.652E+00 -.254E+00 -.203E+00 0.665E-01 -.223E-03 -.113E-02 -.849E-03
-.682E+00 0.917E+02 -.289E+01 0.691E+00 -.920E+02 0.316E+01 0.141E-01 0.272E+00 -.289E+00 0.547E-03 -.786E-03 0.321E-03
-.114E+01 0.712E+01 0.162E+01 0.992E+00 -.713E+01 -.121E+01 0.165E+00 -.735E-01 -.407E+00 0.867E-03 -.921E-03 -.539E-03
-.351E+00 -.245E+03 0.243E+02 0.437E+01 0.244E+03 -.251E+02 -.405E+01 0.458E+00 0.882E+00 0.391E-03 0.457E-02 0.158E-02
-.174E+01 -.126E+03 0.589E+02 0.119E+01 0.125E+03 -.588E+02 0.768E+00 0.153E+01 -.196E+00 0.531E-03 -.262E-02 -.450E-02
0.217E+01 -.196E+03 0.852E+01 -.210E+01 0.195E+03 -.694E+01 0.876E-02 0.798E+00 -.161E+01 0.493E-03 0.191E-02 0.632E-03
-.161E+01 -.678E+02 -.207E+01 0.159E+01 0.684E+02 0.146E+01 0.209E-01 -.434E+00 0.497E+00 -.922E-04 0.153E-03 0.253E-03
0.288E+01 0.191E+03 0.513E+02 -.289E+01 -.189E+03 -.527E+02 0.200E-01 -.160E+01 0.136E+01 -.894E-04 -.758E-03 -.193E-03
-.122E+01 -.878E+02 -.497E+01 0.159E+01 0.872E+02 0.427E+01 -.343E+00 0.581E+00 0.677E+00 0.646E-03 -.203E-03 0.629E-03
0.180E+01 0.188E+03 -.506E+02 -.175E+01 -.187E+03 0.523E+02 -.343E-01 -.122E+01 -.167E+01 0.330E-03 -.145E-02 -.629E-03
-.525E+02 -.430E+03 0.103E+02 0.717E+02 0.459E+03 -.243E+02 -.192E+02 -.294E+02 0.143E+02 0.216E-01 0.745E-02 -.405E-04
-.131E+02 -.631E+03 -.361E+02 0.421E+02 0.651E+03 0.478E+02 -.296E+02 -.199E+02 -.117E+02 -.262E-02 -.383E-02 -.370E-03
-.261E+02 0.622E+03 0.506E+02 0.494E+02 -.643E+03 -.574E+02 -.233E+02 0.215E+02 0.678E+01 -.470E-03 -.223E-02 0.199E-02
-.256E+02 0.618E+03 -.502E+02 0.494E+02 -.639E+03 0.568E+02 -.238E+02 0.207E+02 -.654E+01 -.943E-03 -.241E-02 -.198E-02
-.256E+02 0.619E+03 0.512E+02 0.491E+02 -.640E+03 -.578E+02 -.235E+02 0.210E+02 0.655E+01 -.109E-02 -.558E-02 0.144E-02
-.261E+02 0.613E+03 -.509E+02 0.493E+02 -.634E+03 0.574E+02 -.233E+02 0.208E+02 -.642E+01 -.213E-03 -.249E-02 -.209E-02
-.275E+02 -.661E+03 0.727E+02 0.239E+02 0.676E+03 -.112E+03 0.346E+01 -.146E+02 0.398E+02 -.238E-01 0.262E-01 -.650E-02
0.652E+02 -.221E+03 -.312E+02 -.676E+02 0.219E+03 0.328E+02 0.232E+01 0.278E+01 -.161E+01 -.884E-02 -.213E-03 0.126E-02
0.410E+02 0.107E+03 -.317E+02 -.463E+02 -.107E+03 0.365E+02 0.526E+01 0.641E+00 -.475E+01 0.474E-03 -.204E-03 -.261E-03
0.419E+02 0.108E+03 0.312E+02 -.472E+02 -.109E+03 -.360E+02 0.532E+01 0.783E+00 0.471E+01 0.112E-03 -.239E-03 0.972E-04
0.416E+02 0.107E+03 -.311E+02 -.470E+02 -.107E+03 0.359E+02 0.530E+01 0.706E+00 -.471E+01 -.423E-03 -.332E-03 0.387E-03
0.409E+02 0.106E+03 0.308E+02 -.461E+02 -.107E+03 -.355E+02 0.525E+01 0.726E+00 0.469E+01 0.586E-03 -.197E-03 0.491E-03
0.766E+02 -.116E+03 -.311E+01 -.840E+02 0.118E+03 0.313E+01 0.774E+01 -.182E+01 0.116E+00 0.444E-02 -.765E-03 0.438E-03
-.609E+02 -.124E+03 -.502E+02 0.670E+02 0.127E+03 0.554E+02 -.609E+01 -.212E+01 -.520E+01 0.869E-03 0.129E-02 0.991E-03
0.293E+02 -.464E+02 -.716E+02 -.327E+02 0.451E+02 0.785E+02 0.343E+01 0.129E+01 -.698E+01 -.103E-02 -.114E-02 0.367E-02
-----------------------------------------------------------------------------------------------
0.114E+03 -.176E+02 -.281E+02 0.639E-13 0.561E-12 0.000E+00 -.114E+03 0.176E+02 0.281E+02 -.144E-01 0.113E-01 -.309E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21768 6.26882 1.97244 0.006655 -0.047582 -0.006391
1.20583 8.20386 0.63102 0.032860 -0.042902 0.013897
3.12407 6.27347 3.37774 -0.021620 -0.021967 -0.011750
3.13022 8.22620 4.69863 0.018963 -0.048326 -0.022994
1.55379 14.16323 1.54589 -0.253592 -0.023870 -0.161813
2.54899 14.18064 4.14800 -0.042512 0.015353 0.036821
1.24440 11.98523 0.69330 0.121140 -0.007361 -0.079215
3.11787 11.97346 4.71682 0.137132 0.054939 0.070163
1.18239 10.08040 2.03180 0.103802 0.084815 -0.017083
1.23902 4.28197 0.66052 -0.001814 -0.021085 0.008835
3.15510 10.11409 3.28376 0.060366 0.066682 0.057244
3.15250 4.28764 4.69513 -0.013247 -0.018021 -0.003927
5.04136 6.25203 1.99506 0.006499 -0.024090 -0.000652
5.04840 8.14897 0.62808 0.001897 0.066556 0.052827
6.96757 6.30268 3.36486 0.022398 -0.056726 -0.016408
6.95439 8.24263 4.70286 0.021853 -0.087244 -0.001107
0.29126 14.19675 3.53196 -0.031842 -0.222579 0.162325
5.09270 12.00014 0.58131 0.214495 0.085831 -0.068858
7.04992 12.21620 4.65294 0.071595 0.026657 -0.027745
5.09943 10.06775 1.95730 0.000914 0.141176 -0.114253
5.06921 4.29758 0.65667 0.004659 -0.066743 0.006812
6.95851 10.19582 3.39250 0.019539 0.014092 -0.031804
6.98741 4.31803 4.69554 0.012590 -0.033340 -0.011031
5.19479 13.28630 1.66775 -0.057587 -0.010670 0.255786
7.37108 15.67813 4.04883 -0.586836 0.123421 -0.023750
1.30988 2.96894 1.72573 0.022827 0.013719 -0.023821
3.23452 2.98125 3.62140 0.018084 0.013051 0.018206
5.15094 2.99052 1.72805 0.008948 -0.062392 -0.028239
7.05863 3.01756 3.61535 0.025004 -0.000413 0.018850
4.07495 15.87885 1.94269 -0.168023 -0.027101 -0.055482
3.17181 14.98963 2.40781 -0.064540 0.173266 0.039996
0.55526 2.90943 2.38606 -0.022063 -0.001172 0.015715
2.47497 2.90196 2.97004 -0.020608 -0.002990 -0.018358
4.39172 2.92181 2.38189 -0.012338 -0.028621 0.016598
6.30098 2.94542 2.95879 -0.020915 -0.011898 -0.016408
6.41255 15.87296 4.01451 0.398541 -0.187006 0.128348
4.77640 16.11129 2.57433 -0.017394 0.148197 -0.043995
4.75819 13.10387 2.52822 0.004170 0.026342 -0.117340
-----------------------------------------------------------------------------------
total drift: 0.047308 0.042341 0.033934
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -207.4823439660 eV
energy without entropy= -207.4845645299 energy(sigma->0) = -207.48308415
d Force = 0.3625331E-01[ 0.200E-01, 0.525E-01] d Energy = 0.3642071E-01-0.167E-03
d Force = 0.2109636E+02[ 0.211E+02, 0.211E+02] d Ewald = 0.2109689E+02-0.527E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.036421 1 .order -0.036253 -0.052460 -0.020046
(g-gl).g = 0.133E+00 g.g = 0.130E+00 gl.gl = 0.169E+00
g(Force) = 0.130E+00 g(Stress)= 0.000E+00 ortho = 0.239E-03
gamma = 0.78865
trial = 0.40391
opt step = 0.64198 (harmonic = 0.65371) maximal distance =0.02307363
next E = -207.488286 (d E = -0.04236)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1058314E-02 (-0.2027283E+00)
number of electron 144.0000061 magnetization
augmentation part -0.5796046 magnetization
free energy = -0.207483392517E+03 energy without entropy= -0.207485567135E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 2) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.5523701E-02 (-0.6433517E-02)
number of electron 144.0000061 magnetization
augmentation part -0.5827627 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8664
0.8664
free energy = -0.207488916218E+03 energy without entropy= -0.207491099625E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 3) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) : 0.2385504E-03 (-0.1816118E-03)
number of electron 144.0000061 magnetization
augmentation part -0.5828912 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2471
1.2471 1.2471
free energy = -0.207488677668E+03 energy without entropy= -0.207490867111E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 4) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) : 0.8190809E-04 (-0.5763430E-04)
number of electron 144.0000061 magnetization
augmentation part -0.5828461 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3156
1.9990 0.9739 0.9739
free energy = -0.207488595760E+03 energy without entropy= -0.207490789413E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 5) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.3252933E-04 (-0.2902827E-04)
number of electron 144.0000061 magnetization
augmentation part -0.5829158 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3252
2.3208 0.9258 1.0270 1.0270
free energy = -0.207488628289E+03 energy without entropy= -0.207490822436E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 6) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.2134791E-05 (-0.8910673E-05)
number of electron 144.0000061 magnetization
augmentation part -0.5829158 magnetization
free energy = -0.207488630424E+03 energy without entropy= -0.207490824316E+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 -88.6484 2 -88.6840 3 -88.6596 4 -88.7101 5 -88.4554
6 -88.3234 7 -88.5841 8 -88.4975 9 -88.5706 10 -89.0378
11 -88.6821 12 -89.0539 13 -88.6306 14 -88.6398 15 -88.6652
16 -88.6733 17 -89.1719 18 -89.1155 19 -88.7340 20 -88.5897
21 -89.0303 22 -88.6964 23 -89.0494 24 -76.0176 25 -76.0370
26 -75.8751 27 -75.9007 28 -75.8741 29 -75.8749 30 -76.8292
31 -32.9463 32 -39.2184 33 -39.2535 34 -39.2265 35 -39.2034
36 -40.3419 37 -40.7615 38 -40.0664
E-fermi : 0.5039 XC(G=0): -5.5917 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3025 2.00000
2 -20.6211 2.00000
3 -20.2943 2.00000
4 -20.2731 2.00000
5 -20.0903 2.00000
6 -20.0853 2.00000
7 -19.5876 2.00000
8 -11.3266 2.00000
9 -10.8327 2.00000
10 -10.3476 2.00000
11 -9.7019 2.00000
12 -9.3500 2.00000
13 -9.2967 2.00000
14 -9.2662 2.00000
15 -8.9507 2.00000
16 -8.8752 2.00000
17 -8.7757 2.00000
18 -8.5892 2.00000
19 -8.2160 2.00000
20 -8.0589 2.00000
21 -8.0510 2.00000
22 -7.8980 2.00000
23 -7.5196 2.00000
24 -7.2086 2.00000
25 -7.0899 2.00000
26 -6.8280 2.00000
27 -6.5212 2.00000
28 -6.3520 2.00000
29 -6.2388 2.00000
30 -5.9304 2.00000
31 -5.6805 2.00000
32 -5.5165 2.00000
33 -5.3678 2.00000
34 -5.2581 2.00000
35 -4.9997 2.00000
36 -4.9065 2.00000
37 -4.7029 2.00000
38 -4.4938 2.00000
39 -4.2727 2.00000
40 -3.9259 2.00000
41 -3.9225 2.00000
42 -3.8924 2.00000
43 -3.8493 2.00000
44 -3.7035 2.00000
45 -3.6101 2.00000
46 -3.5117 2.00000
47 -3.5018 2.00000
48 -3.4968 2.00000
49 -3.3691 2.00000
50 -3.2670 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 54.17790 54.17790 54.17790
Ewald 13427.24784-16101.56319 13337.15986 25.46787 85.11890 -52.07521
Hartree 14863.68317-13599.62142 14713.93687 -16.43448 33.44363 -15.02566
E(xc) -534.00274 -534.95714 -533.30584 0.18831 0.03891 -0.08192
Local -30083.02818 27870.02397-29842.21522 -2.49659 -110.75287 66.34026
n-local 697.53678 693.87301 688.60252 1.76325 1.50969 -3.12319
augment -87.96704 -83.57749 -85.66600 -0.52239 -0.43359 0.24978
Kinetic 1665.27955 1699.01095 1662.89546 -11.26090 -7.91198 5.02445
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.9272735 -2.6334007 -4.4144476 -3.2949246 1.0126934 1.3085177
in kB 4.4597432 -4.0120239 -6.7254745 -5.0198650 1.5428529 1.9935456
external PRESSURE = -2.0925851 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)
-----------------------------------------------------------------------------------
1.21789 6.26837 1.97235 0.006479 -0.054491 -0.007117
1.20698 8.20153 0.63017 0.028240 -0.027663 0.027382
3.12317 6.27310 3.37750 -0.015100 -0.026096 -0.011685
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1.55135 14.16407 1.54459 -0.305431 -0.032071 -0.180332
2.54895 14.18253 4.14767 -0.049213 -0.007106 0.081572
1.24896 11.98886 0.69215 0.106989 -0.051321 -0.084021
3.12548 11.97700 4.71870 0.092391 0.058108 0.051718
1.18549 10.08063 2.02898 0.104165 0.099797 -0.002110
1.23899 4.28215 0.66040 -0.001989 -0.035150 0.016895
3.15568 10.11548 3.28737 0.072151 0.064224 0.021615
3.15220 4.28753 4.69540 -0.011723 -0.025674 -0.012471
5.04149 6.24833 1.99626 0.006219 0.001520 -0.014279
5.04841 8.14529 0.62562 0.003792 0.099869 0.085152
6.96861 6.30156 3.36483 0.016214 -0.061066 -0.022029
6.95660 8.24016 4.70209 0.001427 -0.095007 0.004446
0.29453 14.19541 3.53323 -0.111562 -0.228763 0.184382
5.09612 12.00535 0.58129 0.244107 0.093932 -0.026991
7.05037 12.21497 4.65549 0.109776 0.018387 -0.074966
5.09876 10.06940 1.95574 0.016950 0.111908 -0.104828
5.06928 4.29566 0.65634 0.007246 -0.071299 0.018029
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6.98772 4.31797 4.69552 0.011202 -0.047755 -0.017673
5.20272 13.29216 1.66939 -0.174138 -0.105222 0.422556
7.36738 15.67434 4.04743 -0.497313 0.112127 -0.019740
1.30968 2.96904 1.72607 0.039842 0.023163 -0.046665
3.23436 2.98128 3.62098 0.032203 0.022503 0.038899
5.15081 2.98861 1.72821 0.016355 -0.055435 -0.046053
7.05844 3.01740 3.61487 0.042321 0.008284 0.042173
4.06592 15.88740 1.94313 -0.212732 -0.172377 0.154901
3.15450 14.99297 2.40863 0.317941 0.452458 -0.059617
0.55545 2.90950 2.38583 -0.039277 -0.003287 0.029828
2.47511 2.90199 2.97017 -0.035721 -0.005169 -0.030939
4.39183 2.92115 2.38202 -0.020312 -0.031530 0.023147
6.30113 2.94526 2.95893 -0.036923 -0.015077 -0.029690
6.41083 15.87026 4.01883 0.319751 -0.184835 0.119362
4.77754 16.11744 2.57244 -0.229657 0.059141 -0.178178
4.75561 13.09363 2.52694 0.103921 0.114841 -0.284442
-----------------------------------------------------------------------------------
total drift: 0.047920 0.045725 0.031419
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -207.4886304240 eV
energy without entropy= -207.4908243155 energy(sigma->0) = -207.48936172
d Force = 0.6316259E-02[ 0.817E-03, 0.118E-01] d Energy = 0.6286458E-02 0.298E-04
d Force = 0.1242663E+02[ 0.124E+02, 0.124E+02] d Ewald = 0.1242675E+02-0.112E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.6367470E-02 (-0.4253139E+00)
number of electron 144.0000033 magnetization
augmentation part -0.5772998 magnetization
free energy = -0.207494995759E+03 energy without entropy= -0.207497164389E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 2) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.1439708E-01 (-0.1660169E-01)
number of electron 144.0000033 magnetization
augmentation part -0.5723126 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8401
0.8401
free energy = -0.207509392840E+03 energy without entropy= -0.207511563411E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 3) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) : 0.7933366E-03 (-0.7061338E-03)
number of electron 144.0000032 magnetization
augmentation part -0.5749246 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1028
1.1028 1.1028
free energy = -0.207508599503E+03 energy without entropy= -0.207510777022E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 4) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.2365272E-03 (-0.1347145E-03)
number of electron 144.0000032 magnetization
augmentation part -0.5757924 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2926
1.9498 0.9639 0.9639
free energy = -0.207508362976E+03 energy without entropy= -0.207510543131E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 5) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.6390495E-04 (-0.8442918E-04)
number of electron 144.0000032 magnetization
augmentation part -0.5753211 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2650
2.2029 0.9796 0.9388 0.9388
free energy = -0.207508426881E+03 energy without entropy= -0.207510607827E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 6) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) : 0.1442804E-04 (-0.3378765E-04)
number of electron 144.0000032 magnetization
augmentation part -0.5756152 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2555
2.3330 1.0998 1.0998 0.8724 0.8724
free energy = -0.207508412453E+03 energy without entropy= -0.207510593512E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 7) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.8835299E-05 (-0.1094724E-04)
number of electron 144.0000032 magnetization
augmentation part -0.5757891 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2823
2.4381 1.2679 1.2679 0.8357 0.9422 0.9422
free energy = -0.207508421288E+03 energy without entropy= -0.207510601721E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 8) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) : 0.2320467E-05 (-0.5034583E-06)
number of electron 144.0000032 magnetization
augmentation part -0.5757891 magnetization
free energy = -0.207508418968E+03 energy without entropy= -0.207510598885E+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 -88.6473 2 -88.6841 3 -88.6579 4 -88.7076 5 -88.4502
6 -88.3204 7 -88.5805 8 -88.5016 9 -88.5678 10 -89.0351
11 -88.6824 12 -89.0526 13 -88.6307 14 -88.6392 15 -88.6637
16 -88.6716 17 -89.1670 18 -89.1224 19 -88.7286 20 -88.5890
21 -89.0313 22 -88.6949 23 -89.0480 24 -76.0117 25 -76.0025
26 -75.8817 27 -75.9070 28 -75.8820 29 -75.8823 30 -76.8609
31 -32.9443 32 -39.2080 33 -39.2444 34 -39.2216 35 -39.1949
36 -40.5749 37 -40.7597 38 -40.1886
E-fermi : 0.5064 XC(G=0): -5.5946 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3439 2.00000
2 -20.6243 2.00000
3 -20.3425 2.00000
4 -20.3257 2.00000
5 -20.0935 2.00000
6 -20.0893 2.00000
7 -19.5920 2.00000
8 -11.3214 2.00000
9 -10.8374 2.00000
10 -10.3470 2.00000
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14 -9.2677 2.00000
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18 -8.5973 2.00000
19 -8.2150 2.00000
20 -8.0669 2.00000
21 -8.0509 2.00000
22 -7.8957 2.00000
23 -7.5169 2.00000
24 -7.2110 2.00000
25 -7.0878 2.00000
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29 -6.2394 2.00000
30 -5.9353 2.00000
31 -5.6900 2.00000
32 -5.5142 2.00000
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34 -5.2626 2.00000
35 -5.0018 2.00000
36 -4.8952 2.00000
37 -4.7149 2.00000
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52 -3.0001 2.00000
53 -2.8789 2.00000
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55 -2.5372 2.00000
56 -2.4143 2.00000
57 -2.2483 2.00000
58 -2.1610 2.00000
59 -2.1157 2.00000
60 -2.0032 2.00000
61 -1.6782 2.00000
62 -1.5622 2.00000
63 -1.4681 2.00000
64 -1.4352 2.00000
65 -1.1760 2.00000
66 -1.1585 2.00000
67 -0.8360 2.00000
68 -0.5627 2.00000
69 -0.4342 2.00000
70 -0.3875 2.00000
71 0.0124 2.00264
72 0.3398 1.99620
73 1.3415 -0.00000
74 1.4726 -0.00000
75 1.5565 -0.00000
76 1.6950 -0.00000
77 1.8289 -0.00000
78 1.8752 -0.00000
79 1.9286 -0.00000
80 2.0519 -0.00000
81 2.2347 -0.00000
82 2.5031 -0.00000
83 2.6603 -0.00000
84 2.7010 -0.00000
85 2.9556 -0.00000
86 3.1112 -0.00000
87 3.2474 -0.00000
88 3.2829 -0.00000
89 3.3463 -0.00000
90 3.4362 -0.00000
91 3.4471 -0.00000
92 3.7262 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.3436 2.00000
2 -20.4722 2.00000
3 -20.4600 2.00000
4 -20.3423 2.00000
5 -20.3259 2.00000
6 -19.7436 2.00000
7 -19.7219 2.00000
8 -10.9372 2.00000
9 -10.7360 2.00000
10 -10.5622 2.00000
11 -10.0598 2.00000
12 -9.9383 2.00000
13 -9.5772 2.00000
14 -9.3251 2.00000
15 -9.1548 2.00000
16 -8.6245 2.00000
17 -8.5311 2.00000
18 -8.2879 2.00000
19 -8.2771 2.00000
20 -8.1010 2.00000
21 -7.8063 2.00000
22 -7.4750 2.00000
23 -7.4292 2.00000
24 -7.2635 2.00000
25 -7.0999 2.00000
26 -6.7224 2.00000
27 -6.4365 2.00000
28 -6.4291 2.00000
29 -6.3906 2.00000
30 -6.0263 2.00000
31 -5.8019 2.00000
32 -5.5157 2.00000
33 -5.1995 2.00000
34 -5.0567 2.00000
35 -4.7940 2.00000
36 -4.6223 2.00000
37 -4.3353 2.00000
38 -4.3075 2.00000
39 -4.2805 2.00000
40 -4.0905 2.00000
41 -3.9925 2.00000
42 -3.8095 2.00000
43 -3.7988 2.00000
44 -3.7579 2.00000
45 -3.6991 2.00000
46 -3.6243 2.00000
47 -3.5600 2.00000
48 -3.4687 2.00000
49 -3.2837 2.00000
50 -3.2213 2.00000
51 -3.0016 2.00000
52 -2.9070 2.00000
53 -2.7674 2.00000
54 -2.6954 2.00000
55 -2.6315 2.00000
56 -2.5522 2.00000
57 -2.4400 2.00000
58 -2.2238 2.00000
59 -2.0719 2.00000
60 -2.0592 2.00000
61 -2.0437 2.00000
62 -1.9171 2.00000
63 -1.8048 2.00000
64 -1.6477 2.00000
65 -1.4640 2.00000
66 -1.2654 2.00000
67 -1.2201 2.00000
68 -1.1284 2.00000
69 -1.0780 2.00000
70 -0.7210 2.00000
71 -0.4826 2.00000
72 -0.3290 2.00000
73 1.3112 -0.00000
74 1.5425 -0.00000
75 1.6922 -0.00000
76 1.9000 -0.00000
77 2.0537 -0.00000
78 2.2538 -0.00000
79 2.4170 -0.00000
80 2.7418 -0.00000
81 2.8878 -0.00000
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84 3.3054 -0.00000
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86 3.4643 -0.00000
87 3.5420 -0.00000
88 3.6398 -0.00000
89 3.7738 -0.00000
90 3.8178 -0.00000
91 4.0290 -0.00000
92 4.2115 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.3435 2.00000
2 -20.5930 2.00000
3 -20.3388 2.00000
4 -20.3269 2.00000
5 -20.0916 2.00000
6 -20.0874 2.00000
7 -19.6350 2.00000
8 -10.8670 2.00000
9 -10.4805 2.00000
10 -10.0583 2.00000
11 -9.7120 2.00000
12 -9.4485 2.00000
13 -9.3521 2.00000
14 -9.2570 2.00000
15 -9.1806 2.00000
16 -9.1655 2.00000
17 -8.9426 2.00000
18 -8.8378 2.00000
19 -8.5625 2.00000
20 -8.2886 2.00000
21 -8.2573 2.00000
22 -7.9726 2.00000
23 -7.6655 2.00000
24 -7.2506 2.00000
25 -7.1834 2.00000
26 -6.8937 2.00000
27 -6.5343 2.00000
28 -6.3527 2.00000
29 -6.1092 2.00000
30 -5.8227 2.00000
31 -5.7795 2.00000
32 -5.7222 2.00000
33 -5.6383 2.00000
34 -5.3394 2.00000
35 -5.0940 2.00000
36 -4.9738 2.00000
37 -4.6985 2.00000
38 -4.6193 2.00000
39 -4.4754 2.00000
40 -4.4673 2.00000
41 -4.1815 2.00000
42 -4.0959 2.00000
43 -3.8510 2.00000
44 -3.7305 2.00000
45 -3.6504 2.00000
46 -3.5808 2.00000
47 -3.4838 2.00000
48 -3.3910 2.00000
49 -3.3638 2.00000
50 -3.0981 2.00000
51 -2.7633 2.00000
52 -2.6794 2.00000
53 -2.6165 2.00000
54 -2.5033 2.00000
55 -2.3284 2.00000
56 -2.0874 2.00000
57 -1.9194 2.00000
58 -1.7986 2.00000
59 -1.6865 2.00000
60 -1.6500 2.00000
61 -1.5621 2.00000
62 -1.3143 2.00000
63 -1.2159 2.00000
64 -1.1102 2.00000
65 -0.9762 2.00000
66 -0.8308 2.00000
67 -0.7075 2.00000
68 -0.6589 2.00000
69 -0.5687 2.00000
70 -0.3358 2.00000
71 -0.2355 2.00000
72 -0.1198 2.00009
73 1.4896 -0.00000
74 1.5908 -0.00000
75 2.1078 -0.00000
76 2.1578 -0.00000
77 2.2822 -0.00000
78 2.3551 -0.00000
79 2.4582 -0.00000
80 2.5146 -0.00000
81 2.6333 -0.00000
82 2.7228 -0.00000
83 2.7766 -0.00000
84 2.9417 -0.00000
85 3.0718 -0.00000
86 3.2585 -0.00000
87 3.3526 -0.00000
88 3.4588 -0.00000
89 3.5157 -0.00000
90 3.7632 -0.00000
91 3.8668 -0.00000
92 3.9438 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.3431 2.00000
2 -20.4481 2.00000
3 -20.4360 2.00000
4 -20.3385 2.00000
5 -20.3271 2.00000
6 -19.7712 2.00000
7 -19.7497 2.00000
8 -10.5244 2.00000
9 -10.3092 2.00000
10 -10.1929 2.00000
11 -9.7881 2.00000
12 -9.7441 2.00000
13 -9.5561 2.00000
14 -9.3639 2.00000
15 -9.2077 2.00000
16 -9.0049 2.00000
17 -8.9979 2.00000
18 -8.9312 2.00000
19 -8.8702 2.00000
20 -8.3656 2.00000
21 -8.3550 2.00000
22 -8.2041 2.00000
23 -7.5726 2.00000
24 -7.1729 2.00000
25 -7.1591 2.00000
26 -6.7433 2.00000
27 -6.2453 2.00000
28 -5.9569 2.00000
29 -5.7541 2.00000
30 -5.6556 2.00000
31 -5.4838 2.00000
32 -5.3747 2.00000
33 -5.3416 2.00000
34 -5.0823 2.00000
35 -4.9629 2.00000
36 -4.8082 2.00000
37 -4.6466 2.00000
38 -4.4365 2.00000
39 -4.3453 2.00000
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41 -4.1018 2.00000
42 -4.0528 2.00000
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48 -3.3564 2.00000
49 -3.3212 2.00000
50 -3.1879 2.00000
51 -3.1169 2.00000
52 -3.0457 2.00000
53 -2.8860 2.00000
54 -2.7462 2.00000
55 -2.7229 2.00000
56 -2.5199 2.00000
57 -2.3013 2.00000
58 -2.1434 2.00000
59 -2.0874 2.00000
60 -1.9300 2.00000
61 -1.7381 2.00000
62 -1.5606 2.00000
63 -1.5330 2.00000
64 -1.4156 2.00000
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66 -1.0424 2.00000
67 -0.9765 2.00000
68 -0.8501 2.00000
69 -0.6567 2.00000
70 -0.5160 2.00000
71 -0.2931 2.00000
72 -0.0579 2.00049
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76 2.4877 -0.00000
77 2.5381 -0.00000
78 2.6365 -0.00000
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88 3.8501 -0.00000
89 3.9575 -0.00000
90 4.0130 -0.00000
91 4.1763 -0.00000
92 4.2089 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.053 26.587 0.001 0.001 -0.000 0.002 0.002 -0.000
26.587 37.103 0.001 0.001 -0.000 0.003 0.002 -0.000
0.001 0.001 4.275 -0.000 -0.000 7.971 -0.001 -0.000
0.001 0.001 -0.000 4.275 0.000 -0.001 7.971 0.000
-0.000 -0.000 -0.000 0.000 4.275 -0.000 0.000 7.971
0.002 0.003 7.971 -0.001 -0.000 14.873 -0.001 -0.000
0.002 0.002 -0.001 7.971 0.000 -0.001 14.873 0.000
-0.000 -0.000 -0.000 0.000 7.971 -0.000 0.000 14.872
total augmentation occupancy for first ion, spin component: 1
5.633 -2.121 0.020 0.030 -0.003 -0.006 -0.008 0.001
-2.121 0.911 -0.023 -0.032 0.002 0.006 0.007 -0.000
0.020 -0.023 3.007 0.004 -0.011 -0.676 0.001 0.004
0.030 -0.032 0.004 2.939 -0.002 0.002 -0.663 0.000
-0.003 0.002 -0.011 -0.002 2.932 0.004 0.000 -0.653
-0.006 0.006 -0.676 0.002 0.004 0.160 -0.001 -0.001
-0.008 0.007 0.001 -0.663 0.000 -0.001 0.157 -0.000
0.001 -0.000 0.004 0.000 -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 54.17790 54.17790 54.17790
Ewald 13418.88403-16090.11846 13323.03528 27.32470 81.74473 -53.79782
Hartree 14852.26234-13587.63627 14702.08662 -15.77670 32.78332 -14.62405
E(xc) -534.08113 -535.04200 -533.39903 0.19245 0.03947 -0.08615
Local -30061.76000 27846.55447-29816.81261 -4.82182 -107.25542 66.79160
n-local 697.03476 693.52334 688.26411 1.83804 1.41331 -3.09151
augment -87.97931 -83.52683 -85.58415 -0.53110 -0.40957 0.28858
Kinetic 1665.27338 1699.28561 1663.91387 -11.42062 -7.72387 5.46343
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 3.8119810 -2.7822378 -4.3180056 -3.1950358 0.5919650 0.9440751
in kB 5.8076079 -4.2387794 -6.5785437 -4.8676831 0.9018672 1.4383120
external PRESSURE = -1.6699050 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
-----------------------------------------------------------------------------------------------
-.178E+00 0.937E+02 0.301E+01 0.176E+00 -.941E+02 -.331E+01 0.104E-01 0.297E+00 0.292E+00 0.307E-04 -.245E-03 0.326E-06
-.473E+00 0.990E+01 0.285E+00 0.267E+00 -.978E+01 -.317E+00 0.231E+00 -.125E+00 0.782E-01 0.127E-03 -.450E-03 -.101E-03
0.878E+00 0.933E+02 -.308E+01 -.861E+00 -.936E+02 0.339E+01 -.112E-01 0.281E+00 -.325E+00 -.117E-03 -.155E-03 0.566E-04
0.910E+00 0.760E+01 0.226E+00 -.843E+00 -.772E+01 -.176E+00 0.922E-03 0.822E-01 -.661E-01 -.683E-04 -.363E-03 -.878E-06
0.319E+02 -.316E+03 0.332E+02 -.308E+02 0.318E+03 -.310E+02 -.133E+01 -.168E+01 -.222E+01 0.274E-03 0.224E-02 -.178E-03
-.163E+02 -.320E+03 -.397E+02 0.153E+02 0.322E+03 0.375E+02 0.965E+00 -.150E+01 0.231E+01 -.423E-05 0.236E-02 0.127E-03
0.846E+01 -.173E+03 -.911E+01 -.778E+01 0.173E+03 0.831E+01 -.605E+00 0.147E+00 0.728E+00 0.722E-04 -.246E-05 0.728E-04
-.139E+01 -.172E+03 0.116E+02 0.125E+01 0.172E+03 -.984E+01 0.189E+00 -.373E-01 -.172E+01 0.203E-03 -.276E-04 -.572E-04
0.162E+01 -.787E+02 -.118E+01 -.162E+01 0.793E+02 0.846E+00 0.878E-01 -.545E+00 0.357E+00 0.167E-03 -.513E-03 0.713E-05
0.199E+01 0.191E+03 0.503E+02 -.198E+01 -.190E+03 -.519E+02 -.976E-02 -.148E+01 0.159E+01 0.353E-04 -.772E-03 -.247E-04
0.124E+01 -.803E+02 0.411E-01 -.160E+01 0.802E+02 0.837E-01 0.449E+00 0.153E+00 -.135E+00 0.185E-04 -.515E-03 -.518E-04
0.301E+01 0.191E+03 -.503E+02 -.306E+01 -.190E+03 0.520E+02 0.488E-01 -.140E+01 -.165E+01 -.157E-03 -.781E-03 -.177E-04
0.628E+00 0.945E+02 0.151E+01 -.586E+00 -.949E+02 -.206E+01 -.369E-01 0.364E+00 0.521E+00 -.831E-05 -.188E-03 0.523E-04
0.842E+00 0.147E+02 0.294E+00 -.610E+00 -.145E+02 -.349E+00 -.218E+00 -.159E+00 0.149E+00 -.840E-04 -.328E-03 -.920E-04
-.405E+00 0.913E+02 -.269E+01 0.421E+00 -.916E+02 0.300E+01 -.108E-01 0.257E+00 -.332E+00 0.122E-03 -.175E-03 0.866E-04
-.792E+00 0.681E+01 0.147E+01 0.655E+00 -.683E+01 -.110E+01 0.119E+00 -.400E-01 -.362E+00 0.978E-04 -.515E-03 -.874E-04
-.978E+00 -.245E+03 0.234E+02 0.507E+01 0.245E+03 -.241E+02 -.430E+01 0.860E+00 0.903E+00 -.102E-02 0.434E-02 0.124E-02
-.169E+01 -.128E+03 0.582E+02 0.119E+01 0.126E+03 -.582E+02 0.729E+00 0.162E+01 0.631E-01 -.130E-03 -.146E-03 -.247E-03
0.208E+01 -.195E+03 0.864E+01 -.199E+01 0.194E+03 -.710E+01 0.640E-01 0.623E+00 -.164E+01 -.130E-03 0.387E-03 0.650E-04
-.153E+01 -.678E+02 -.181E+01 0.153E+01 0.684E+02 0.127E+01 0.419E-01 -.487E+00 0.467E+00 -.804E-04 -.458E-03 0.759E-04
0.287E+01 0.191E+03 0.514E+02 -.288E+01 -.189E+03 -.528E+02 0.236E-01 -.159E+01 0.134E+01 -.516E-04 -.303E-03 -.412E-03
-.108E+01 -.872E+02 -.480E+01 0.143E+01 0.866E+02 0.407E+01 -.361E+00 0.639E+00 0.659E+00 0.699E-05 -.599E-03 -.690E-04
0.196E+01 0.188E+03 -.508E+02 -.190E+01 -.187E+03 0.525E+02 -.489E-01 -.122E+01 -.162E+01 0.172E-03 -.598E-03 0.438E-04
-.526E+02 -.432E+03 0.989E+01 0.725E+02 0.462E+03 -.236E+02 -.198E+02 -.302E+02 0.137E+02 0.372E-03 0.283E-02 0.880E-02
-.149E+02 -.629E+03 -.348E+02 0.457E+02 0.648E+03 0.456E+02 -.302E+02 -.195E+02 -.108E+02 -.111E-01 0.768E-02 0.154E-02
-.260E+02 0.621E+03 0.504E+02 0.493E+02 -.643E+03 -.572E+02 -.233E+02 0.215E+02 0.674E+01 0.681E-03 -.161E-02 -.112E-02
-.255E+02 0.618E+03 -.501E+02 0.493E+02 -.639E+03 0.566E+02 -.238E+02 0.207E+02 -.650E+01 0.324E-03 -.176E-02 0.991E-03
-.255E+02 0.620E+03 0.512E+02 0.490E+02 -.641E+03 -.577E+02 -.235E+02 0.212E+02 0.653E+01 -.101E-03 -.333E-02 -.882E-03
-.260E+02 0.613E+03 -.508E+02 0.492E+02 -.634E+03 0.571E+02 -.232E+02 0.208E+02 -.637E+01 0.863E-03 -.175E-02 0.108E-02
-.279E+02 -.660E+03 0.708E+02 0.242E+02 0.675E+03 -.110E+03 0.372E+01 -.146E+02 0.390E+02 -.134E-01 0.674E-02 0.305E-03
0.652E+02 -.222E+03 -.305E+02 -.674E+02 0.219E+03 0.321E+02 0.235E+01 0.289E+01 -.156E+01 -.554E-03 0.336E-02 -.203E-03
0.409E+02 0.107E+03 -.316E+02 -.461E+02 -.107E+03 0.363E+02 0.524E+01 0.643E+00 -.472E+01 -.258E-04 -.411E-03 0.489E-04
0.418E+02 0.108E+03 0.311E+02 -.471E+02 -.109E+03 -.358E+02 0.530E+01 0.785E+00 0.469E+01 -.133E-03 -.427E-03 -.414E-04
0.415E+02 0.106E+03 -.311E+02 -.468E+02 -.107E+03 0.358E+02 0.527E+01 0.681E+00 -.469E+01 -.454E-03 -.455E-03 0.361E-03
0.408E+02 0.106E+03 0.307E+02 -.460E+02 -.107E+03 -.353E+02 0.523E+01 0.727E+00 0.467E+01 -.494E-04 -.402E-03 0.236E-06
0.794E+02 -.117E+03 -.414E+01 -.885E+02 0.119E+03 0.422E+01 0.843E+01 -.197E+01 0.149E-01 0.359E-02 0.144E-03 0.388E-03
-.615E+02 -.124E+03 -.482E+02 0.672E+02 0.126E+03 0.529E+02 -.606E+01 -.206E+01 -.491E+01 -.191E-03 0.101E-02 0.330E-03
0.313E+02 -.439E+02 -.709E+02 -.351E+02 0.424E+02 0.781E+02 0.366E+01 0.157E+01 -.700E+01 0.158E-03 0.126E-03 -.107E-03
-----------------------------------------------------------------------------------------------
0.115E+03 -.181E+02 -.281E+02 0.711E-14 -.661E-12 0.114E-12 -.115E+03 0.181E+02 0.281E+02 -.206E-01 0.139E-01 0.120E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21825 6.26668 1.97210 0.007336 -0.053500 -0.009729
1.20884 8.19842 0.62986 0.024347 -0.000854 0.044430
3.12187 6.27214 3.37698 0.003770 -0.034771 -0.013817
3.12847 8.22352 4.69636 0.066360 -0.042557 -0.017068
1.54206 14.16428 1.53925 -0.251679 0.043741 -0.100527
2.54784 14.18440 4.14909 -0.052609 0.016980 0.060382
1.25619 11.99164 0.68908 0.080455 -0.093496 -0.070527
3.13567 11.98208 4.72186 0.052536 0.063859 0.009369
1.19109 10.08305 2.02589 0.087387 0.087681 0.025592
1.23891 4.28157 0.66064 0.000030 -0.017019 -0.009373
3.15788 10.11838 3.29173 0.083634 0.059226 -0.011869
3.15163 4.28686 4.69542 -0.005287 -0.004879 0.008453
5.04177 6.24438 1.99725 0.003714 0.031965 -0.027160
5.04851 8.14350 0.62482 0.013031 0.102817 0.092903
6.97008 6.29903 3.36432 0.003550 -0.061803 -0.024712
6.95901 8.23544 4.70136 -0.019299 -0.063369 0.007474
0.29561 14.18899 3.53861 -0.213399 -0.032572 0.197171
5.10511 12.01299 0.58067 0.231737 0.134051 0.063862
7.05325 12.21405 4.65660 0.148811 -0.013947 -0.097589
5.09840 10.07361 1.95177 0.040178 0.081347 -0.070747
5.06952 4.29205 0.65638 0.005960 -0.040548 0.000975
6.96456 10.18945 3.39104 -0.012825 0.057841 -0.068227
6.98830 4.31687 4.69511 0.008700 -0.028920 0.008741
5.20747 13.29618 1.68036 0.026699 -0.099661 -0.073343
7.35257 15.67272 4.04549 0.636567 -0.257573 -0.051732
1.31033 2.96965 1.72542 -0.005192 -0.010319 0.020075
3.23488 2.98181 3.62137 -0.010021 -0.005405 -0.019526
5.15102 2.98535 1.72737 -0.014690 -0.074196 0.000389
7.05917 3.01742 3.61527 0.000544 -0.025677 -0.024711
4.05158 15.89285 1.94699 0.043527 0.043535 0.088730
3.14279 15.00643 2.40821 0.136144 0.209960 0.043063
0.55480 2.90950 2.38624 0.004124 0.000143 -0.005403
2.47447 2.90192 2.96962 0.004859 -0.000359 -0.000058
4.39150 2.91976 2.38267 0.010191 -0.031415 -0.001899
6.30048 2.94476 2.95843 0.005795 -0.013177 0.004131
6.41595 15.86333 4.02607 -0.714460 0.006191 0.093863
4.77375 16.12535 2.56653 -0.317264 0.021028 -0.226678
4.75509 13.08512 2.51935 -0.113260 0.045651 0.155091
-----------------------------------------------------------------------------------
total drift: 0.049890 0.045630 0.044818
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -207.5084189677 eV
energy without entropy= -207.5105988846 energy(sigma->0) = -207.50914561
d Force = 0.1944362E-01[ 0.380E-03, 0.385E-01] d Energy = 0.1978854E-01-0.345E-03
d Force = 0.1104338E+02[ 0.110E+02, 0.111E+02] d Ewald = 0.1104362E+02-0.236E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.019789 1 .order -0.019444 -0.038507 -0.000380
(g-gl).g = 0.735E-01 g.g = 0.833E-01 gl.gl = 0.130E+00
g(Force) = 0.833E-01 g(Stress)= 0.000E+00 ortho = 0.343E-02
gamma = 0.56708
trial = 0.45153
opt step = 0.45579 (harmonic = 0.45603) maximal distance =0.01357915
next E = -207.508421 (d E = -0.01979)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 1) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.3892565E-06 (-0.4145214E-04)
number of electron 144.0000032 magnetization
augmentation part -0.5756118 magnetization
free energy = -0.207508420899E+03 energy without entropy= -0.207510600616E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 2) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.1775035E-05 (-0.1995301E-05)
number of electron 144.0000032 magnetization
augmentation part -0.5756118 magnetization
free energy = -0.207508422674E+03 energy without entropy= -0.207510602557E+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 -88.6471 2 -88.6839 3 -88.6577 4 -88.7074 5 -88.4500
6 -88.3200 7 -88.5802 8 -88.5013 9 -88.5675 10 -89.0349
11 -88.6821 12 -89.0524 13 -88.6304 14 -88.6389 15 -88.6635
16 -88.6714 17 -89.1666 18 -89.1222 19 -88.7283 20 -88.5887
21 -89.0311 22 -88.6945 23 -89.0478 24 -76.0109 25 -76.0061
26 -75.8815 27 -75.9068 28 -75.8813 29 -75.8820 30 -76.8606
31 -32.9443 32 -39.2076 33 -39.2440 34 -39.2212 35 -39.1945
36 -40.5787 37 -40.7588 38 -40.1901
E-fermi : 0.5067 XC(G=0): -5.5947 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3439 2.00000
2 -20.6240 2.00000
3 -20.3435 2.00000
4 -20.3276 2.00000
5 -20.0933 2.00000
6 -20.0890 2.00000
7 -19.5917 2.00000
8 -11.3211 2.00000
9 -10.8372 2.00000
10 -10.3468 2.00000
11 -9.7202 2.00000
12 -9.3929 2.00000
13 -9.2957 2.00000
14 -9.2674 2.00000
15 -8.9573 2.00000
16 -8.8788 2.00000
17 -8.7838 2.00000
18 -8.5974 2.00000
19 -8.2147 2.00000
20 -8.0669 2.00000
21 -8.0507 2.00000
22 -7.8955 2.00000
23 -7.5166 2.00000
24 -7.2109 2.00000
25 -7.0876 2.00000
26 -6.8326 2.00000
27 -6.5229 2.00000
28 -6.3539 2.00000
29 -6.2392 2.00000
30 -5.9350 2.00000
31 -5.6898 2.00000
32 -5.5140 2.00000
33 -5.3686 2.00000
34 -5.2624 2.00000
35 -5.0017 2.00000
36 -4.8953 2.00000
37 -4.7147 2.00000
38 -4.5005 2.00000
39 -4.2868 2.00000
40 -3.9298 2.00000
41 -3.9268 2.00000
42 -3.8798 2.00000
43 -3.8527 2.00000
44 -3.6992 2.00000
45 -3.6148 2.00000
46 -3.5157 2.00000
47 -3.5011 2.00000
48 -3.5003 2.00000
49 -3.3519 2.00000
50 -3.2669 2.00000
51 -3.0536 2.00000
52 -2.9998 2.00000
53 -2.8787 2.00000
54 -2.6781 2.00000
55 -2.5370 2.00000
56 -2.4141 2.00000
57 -2.2480 2.00000
58 -2.1607 2.00000
59 -2.1155 2.00000
60 -2.0031 2.00000
61 -1.6779 2.00000
62 -1.5619 2.00000
63 -1.4679 2.00000
64 -1.4350 2.00000
65 -1.1759 2.00000
66 -1.1583 2.00000
67 -0.8357 2.00000
68 -0.5624 2.00000
69 -0.4340 2.00000
70 -0.3872 2.00000
71 0.0126 2.00264
72 0.3400 1.99620
73 1.3418 -0.00000
74 1.4728 -0.00000
75 1.5567 -0.00000
76 1.6953 -0.00000
77 1.8292 -0.00000
78 1.8756 -0.00000
79 1.9288 -0.00000
80 2.0521 -0.00000
81 2.2349 -0.00000
82 2.5034 -0.00000
83 2.6605 -0.00000
84 2.7013 -0.00000
85 2.9559 -0.00000
86 3.1114 -0.00000
87 3.2476 -0.00000
88 3.2832 -0.00000
89 3.3465 -0.00000
90 3.4365 -0.00000
91 3.4474 -0.00000
92 3.7264 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.3437 2.00000
2 -20.4719 2.00000
3 -20.4598 2.00000
4 -20.3433 2.00000
5 -20.3277 2.00000
6 -19.7434 2.00000
7 -19.7216 2.00000
8 -10.9370 2.00000
9 -10.7356 2.00000
10 -10.5621 2.00000
11 -10.0595 2.00000
12 -9.9381 2.00000
13 -9.5777 2.00000
14 -9.3249 2.00000
15 -9.1551 2.00000
16 -8.6242 2.00000
17 -8.5317 2.00000
18 -8.2876 2.00000
19 -8.2769 2.00000
20 -8.1007 2.00000
21 -7.8063 2.00000
22 -7.4748 2.00000
23 -7.4289 2.00000
24 -7.2633 2.00000
25 -7.0997 2.00000
26 -6.7223 2.00000
27 -6.4362 2.00000
28 -6.4290 2.00000
29 -6.3904 2.00000
30 -6.0261 2.00000
31 -5.8018 2.00000
32 -5.5155 2.00000
33 -5.1994 2.00000
34 -5.0565 2.00000
35 -4.7939 2.00000
36 -4.6220 2.00000
37 -4.3353 2.00000
38 -4.3073 2.00000
39 -4.2804 2.00000
40 -4.0905 2.00000
41 -3.9924 2.00000
42 -3.8093 2.00000
43 -3.7987 2.00000
44 -3.7579 2.00000
45 -3.6992 2.00000
46 -3.6243 2.00000
47 -3.5602 2.00000
48 -3.4684 2.00000
49 -3.2835 2.00000
50 -3.2211 2.00000
51 -3.0015 2.00000
52 -2.9068 2.00000
53 -2.7672 2.00000
54 -2.6953 2.00000
55 -2.6313 2.00000
56 -2.5519 2.00000
57 -2.4397 2.00000
58 -2.2237 2.00000
59 -2.0717 2.00000
60 -2.0590 2.00000
61 -2.0435 2.00000
62 -1.9169 2.00000
63 -1.8045 2.00000
64 -1.6475 2.00000
65 -1.4637 2.00000
66 -1.2652 2.00000
67 -1.2198 2.00000
68 -1.1281 2.00000
69 -1.0778 2.00000
70 -0.7208 2.00000
71 -0.4822 2.00000
72 -0.3288 2.00000
73 1.3115 -0.00000
74 1.5427 -0.00000
75 1.6924 -0.00000
76 1.9002 -0.00000
77 2.0540 -0.00000
78 2.2541 -0.00000
79 2.4171 -0.00000
80 2.7421 -0.00000
81 2.8881 -0.00000
82 2.9076 -0.00000
83 3.1296 -0.00000
84 3.3057 -0.00000
85 3.4144 -0.00000
86 3.4646 -0.00000
87 3.5423 -0.00000
88 3.6400 -0.00000
89 3.7741 -0.00000
90 3.8180 -0.00000
91 4.0292 -0.00000
92 4.2118 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.3435 2.00000
2 -20.5927 2.00000
3 -20.3398 2.00000
4 -20.3287 2.00000
5 -20.0914 2.00000
6 -20.0871 2.00000
7 -19.6347 2.00000
8 -10.8668 2.00000
9 -10.4804 2.00000
10 -10.0582 2.00000
11 -9.7119 2.00000
12 -9.4484 2.00000
13 -9.3522 2.00000
14 -9.2569 2.00000
15 -9.1804 2.00000
16 -9.1653 2.00000
17 -8.9425 2.00000
18 -8.8375 2.00000
19 -8.5625 2.00000
20 -8.2886 2.00000
21 -8.2572 2.00000
22 -7.9727 2.00000
23 -7.6652 2.00000
24 -7.2503 2.00000
25 -7.1832 2.00000
26 -6.8936 2.00000
27 -6.5340 2.00000
28 -6.3524 2.00000
29 -6.1089 2.00000
30 -5.8224 2.00000
31 -5.7793 2.00000
32 -5.7220 2.00000
33 -5.6381 2.00000
34 -5.3393 2.00000
35 -5.0939 2.00000
36 -4.9736 2.00000
37 -4.6983 2.00000
38 -4.6191 2.00000
39 -4.4753 2.00000
40 -4.4671 2.00000
41 -4.1814 2.00000
42 -4.0962 2.00000
43 -3.8510 2.00000
44 -3.7304 2.00000
45 -3.6508 2.00000
46 -3.5808 2.00000
47 -3.4837 2.00000
48 -3.3909 2.00000
49 -3.3636 2.00000
50 -3.0980 2.00000
51 -2.7631 2.00000
52 -2.6791 2.00000
53 -2.6163 2.00000
54 -2.5030 2.00000
55 -2.3282 2.00000
56 -2.0872 2.00000
57 -1.9191 2.00000
58 -1.7983 2.00000
59 -1.6863 2.00000
60 -1.6498 2.00000
61 -1.5619 2.00000
62 -1.3141 2.00000
63 -1.2157 2.00000
64 -1.1099 2.00000
65 -0.9760 2.00000
66 -0.8305 2.00000
67 -0.7073 2.00000
68 -0.6586 2.00000
69 -0.5685 2.00000
70 -0.3355 2.00000
71 -0.2353 2.00000
72 -0.1195 2.00009
73 1.4900 -0.00000
74 1.5911 -0.00000
75 2.1080 -0.00000
76 2.1581 -0.00000
77 2.2824 -0.00000
78 2.3553 -0.00000
79 2.4584 -0.00000
80 2.5148 -0.00000
81 2.6335 -0.00000
82 2.7230 -0.00000
83 2.7769 -0.00000
84 2.9421 -0.00000
85 3.0720 -0.00000
86 3.2588 -0.00000
87 3.3529 -0.00000
88 3.4590 -0.00000
89 3.5160 -0.00000
90 3.7635 -0.00000
91 3.8670 -0.00000
92 3.9439 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.3431 2.00000
2 -20.4478 2.00000
3 -20.4358 2.00000
4 -20.3395 2.00000
5 -20.3288 2.00000
6 -19.7710 2.00000
7 -19.7494 2.00000
8 -10.5242 2.00000
9 -10.3089 2.00000
10 -10.1928 2.00000
11 -9.7879 2.00000
12 -9.7441 2.00000
13 -9.5564 2.00000
14 -9.3636 2.00000
15 -9.2078 2.00000
16 -9.0047 2.00000
17 -8.9977 2.00000
18 -8.9309 2.00000
19 -8.8700 2.00000
20 -8.3653 2.00000
21 -8.3549 2.00000
22 -8.2048 2.00000
23 -7.5723 2.00000
24 -7.1727 2.00000
25 -7.1589 2.00000
26 -6.7431 2.00000
27 -6.2452 2.00000
28 -5.9566 2.00000
29 -5.7539 2.00000
30 -5.6554 2.00000
31 -5.4837 2.00000
32 -5.3745 2.00000
33 -5.3414 2.00000
34 -5.0821 2.00000
35 -4.9628 2.00000
36 -4.8080 2.00000
37 -4.6465 2.00000
38 -4.4362 2.00000
39 -4.3452 2.00000
40 -4.1943 2.00000
41 -4.1017 2.00000
42 -4.0526 2.00000
43 -4.0037 2.00000
44 -3.9409 2.00000
45 -3.8447 2.00000
46 -3.6324 2.00000
47 -3.4635 2.00000
48 -3.3563 2.00000
49 -3.3211 2.00000
50 -3.1877 2.00000
51 -3.1168 2.00000
52 -3.0455 2.00000
53 -2.8858 2.00000
54 -2.7460 2.00000
55 -2.7227 2.00000
56 -2.5198 2.00000
57 -2.3012 2.00000
58 -2.1432 2.00000
59 -2.0872 2.00000
60 -1.9297 2.00000
61 -1.7379 2.00000
62 -1.5604 2.00000
63 -1.5327 2.00000
64 -1.4154 2.00000
65 -1.2556 2.00000
66 -1.0421 2.00000
67 -0.9763 2.00000
68 -0.8499 2.00000
69 -0.6565 2.00000
70 -0.5157 2.00000
71 -0.2929 2.00000
72 -0.0577 2.00049
73 1.6462 -0.00000
74 2.2305 -0.00000
75 2.3300 -0.00000
76 2.4879 -0.00000
77 2.5384 -0.00000
78 2.6367 -0.00000
79 2.6870 -0.00000
80 2.8483 -0.00000
81 3.0128 -0.00000
82 3.1057 -0.00000
83 3.2014 -0.00000
84 3.4153 -0.00000
85 3.4674 -0.00000
86 3.6242 -0.00000
87 3.6984 -0.00000
88 3.8504 -0.00000
89 3.9577 -0.00000
90 4.0133 -0.00000
91 4.1765 -0.00000
92 4.2091 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.053 26.587 0.001 0.001 -0.000 0.002 0.002 -0.000
26.587 37.103 0.001 0.001 -0.000 0.003 0.002 -0.000
0.001 0.001 4.275 -0.000 -0.000 7.971 -0.001 -0.000
0.001 0.001 -0.000 4.275 0.000 -0.001 7.971 0.000
-0.000 -0.000 -0.000 0.000 4.275 -0.000 0.000 7.971
0.002 0.003 7.971 -0.001 -0.000 14.873 -0.001 -0.000
0.002 0.002 -0.001 7.971 0.000 -0.001 14.872 0.000
-0.000 -0.000 -0.000 0.000 7.971 -0.000 0.000 14.872
total augmentation occupancy for first ion, spin component: 1
5.633 -2.121 0.020 0.030 -0.003 -0.006 -0.008 0.001
-2.121 0.911 -0.023 -0.032 0.002 0.006 0.007 -0.000
0.020 -0.023 3.007 0.004 -0.011 -0.676 0.001 0.004
0.030 -0.032 0.004 2.939 -0.002 0.002 -0.663 0.000
-0.003 0.002 -0.011 -0.002 2.932 0.004 0.000 -0.653
-0.006 0.006 -0.676 0.002 0.004 0.160 -0.001 -0.001
-0.008 0.007 0.001 -0.663 0.000 -0.001 0.157 -0.000
0.001 -0.000 0.004 0.000 -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 54.17790 54.17790 54.17790
Ewald 13418.80546-16090.01010 13322.90142 27.34271 81.71284 -53.81439
Hartree 14852.12721-13587.47091 14701.94582 -15.77183 32.77764 -14.62074
E(xc) -534.08140 -535.04222 -533.39942 0.19242 0.03954 -0.08618
Local -30061.52319 27846.28589-29816.53062 -4.84132 -107.22447 66.79681
n-local 697.02550 693.51303 688.25574 1.84091 1.41130 -3.09118
augment -87.97740 -83.52397 -85.58092 -0.53112 -0.40931 0.28909
Kinetic 1665.28284 1699.29856 1663.93655 -11.42122 -7.72173 5.46947
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 3.8369295 -2.7718274 -4.2935375 -3.1894504 0.5858221 0.9428865
in kB 5.8456173 -4.2229190 -6.5412662 -4.8591735 0.8925084 1.4365011
external PRESSURE = -1.6395226 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
-----------------------------------------------------------------------------------------------
-.177E+00 0.937E+02 0.301E+01 0.176E+00 -.941E+02 -.331E+01 0.102E-01 0.297E+00 0.292E+00 -.389E-04 0.185E-03 0.278E-05
-.471E+00 0.990E+01 0.282E+00 0.267E+00 -.977E+01 -.316E+00 0.230E+00 -.125E+00 0.789E-01 -.107E-03 0.466E-03 0.114E-03
0.876E+00 0.933E+02 -.308E+01 -.860E+00 -.936E+02 0.339E+01 -.109E-01 0.280E+00 -.325E+00 0.109E-03 0.147E-03 -.247E-04
0.908E+00 0.760E+01 0.227E+00 -.842E+00 -.772E+01 -.176E+00 0.112E-02 0.826E-01 -.664E-01 0.973E-04 0.421E-03 -.311E-04
0.319E+02 -.316E+03 0.331E+02 -.308E+02 0.318E+03 -.310E+02 -.133E+01 -.168E+01 -.222E+01 0.667E-03 0.988E-04 0.295E-03
-.163E+02 -.320E+03 -.397E+02 0.153E+02 0.322E+03 0.375E+02 0.965E+00 -.150E+01 0.231E+01 0.516E-03 0.184E-03 -.324E-03
0.846E+01 -.173E+03 -.911E+01 -.778E+01 0.173E+03 0.831E+01 -.605E+00 0.146E+00 0.728E+00 0.134E-03 -.483E-03 0.658E-05
-.139E+01 -.172E+03 0.116E+02 0.125E+01 0.172E+03 -.984E+01 0.187E+00 -.361E-01 -.172E+01 -.801E-04 -.270E-03 -.123E-03
0.162E+01 -.787E+02 -.118E+01 -.162E+01 0.793E+02 0.846E+00 0.873E-01 -.545E+00 0.357E+00 -.843E-04 -.325E-04 0.353E-04
0.199E+01 0.191E+03 0.503E+02 -.198E+01 -.190E+03 -.519E+02 -.988E-02 -.148E+01 0.158E+01 -.414E-04 -.693E-03 0.977E-04
0.124E+01 -.803E+02 0.396E-01 -.160E+01 0.802E+02 0.842E-01 0.448E+00 0.153E+00 -.135E+00 -.745E-05 0.693E-04 0.673E-05
0.301E+01 0.191E+03 -.503E+02 -.306E+01 -.190E+03 0.520E+02 0.488E-01 -.140E+01 -.165E+01 0.604E-04 -.670E-03 -.140E-03
0.628E+00 0.945E+02 0.151E+01 -.586E+00 -.949E+02 -.206E+01 -.369E-01 0.365E+00 0.521E+00 0.157E-04 0.251E-03 -.393E-04
0.841E+00 0.147E+02 0.292E+00 -.609E+00 -.145E+02 -.347E+00 -.218E+00 -.159E+00 0.150E+00 0.639E-04 0.385E-03 0.142E-03
-.404E+00 0.913E+02 -.269E+01 0.419E+00 -.916E+02 0.300E+01 -.110E-01 0.257E+00 -.332E+00 -.117E-03 0.183E-03 -.727E-04
-.790E+00 0.681E+01 0.147E+01 0.653E+00 -.683E+01 -.110E+01 0.119E+00 -.392E-01 -.362E+00 -.139E-03 0.481E-03 0.478E-04
-.983E+00 -.245E+03 0.234E+02 0.507E+01 0.245E+03 -.241E+02 -.431E+01 0.869E+00 0.905E+00 0.125E-02 -.137E-02 -.547E-03
-.169E+01 -.128E+03 0.582E+02 0.119E+01 0.126E+03 -.582E+02 0.729E+00 0.162E+01 0.654E-01 -.273E-03 -.426E-03 -.198E-03
0.208E+01 -.195E+03 0.864E+01 -.199E+01 0.194E+03 -.710E+01 0.639E-01 0.622E+00 -.164E+01 -.627E-04 -.636E-03 0.315E-04
-.153E+01 -.678E+02 -.181E+01 0.153E+01 0.684E+02 0.127E+01 0.434E-01 -.486E+00 0.466E+00 -.336E-04 -.135E-03 0.188E-04
0.287E+01 0.191E+03 0.514E+02 -.288E+01 -.189E+03 -.528E+02 0.235E-01 -.159E+01 0.134E+01 0.463E-04 -.778E-03 0.270E-03
-.108E+01 -.872E+02 -.480E+01 0.143E+01 0.866E+02 0.407E+01 -.361E+00 0.639E+00 0.660E+00 -.570E-04 -.838E-04 -.180E-04
0.196E+01 0.188E+03 -.508E+02 -.190E+01 -.187E+03 0.525E+02 -.491E-01 -.122E+01 -.162E+01 -.637E-04 -.791E-03 -.179E-03
-.526E+02 -.432E+03 0.990E+01 0.725E+02 0.462E+03 -.236E+02 -.198E+02 -.302E+02 0.137E+02 -.235E-02 -.209E-02 -.713E-02
-.149E+02 -.629E+03 -.348E+02 0.457E+02 0.648E+03 0.456E+02 -.302E+02 -.195E+02 -.108E+02 0.779E-02 -.102E-02 0.470E-03
-.260E+02 0.621E+03 0.504E+02 0.493E+02 -.643E+03 -.572E+02 -.233E+02 0.215E+02 0.674E+01 -.404E-03 -.242E-02 0.756E-03
-.255E+02 0.618E+03 -.501E+02 0.493E+02 -.639E+03 0.566E+02 -.238E+02 0.207E+02 -.650E+01 -.264E-03 -.224E-02 -.470E-03
-.255E+02 0.620E+03 0.512E+02 0.490E+02 -.641E+03 -.577E+02 -.235E+02 0.212E+02 0.653E+01 0.177E-03 -.886E-03 0.503E-03
-.260E+02 0.613E+03 -.508E+02 0.492E+02 -.634E+03 0.571E+02 -.232E+02 0.208E+02 -.637E+01 -.208E-03 -.213E-02 -.539E-03
-.279E+02 -.660E+03 0.708E+02 0.242E+02 0.675E+03 -.110E+03 0.371E+01 -.146E+02 0.390E+02 0.840E-02 0.946E-03 -.147E-02
0.652E+02 -.222E+03 -.305E+02 -.674E+02 0.219E+03 0.321E+02 0.235E+01 0.289E+01 -.156E+01 0.309E-03 -.215E-03 0.103E-03
0.409E+02 0.107E+03 -.316E+02 -.461E+02 -.107E+03 0.363E+02 0.524E+01 0.643E+00 -.472E+01 0.347E-04 -.312E-03 -.111E-04
0.418E+02 0.108E+03 0.311E+02 -.471E+02 -.109E+03 -.358E+02 0.530E+01 0.784E+00 0.469E+01 0.732E-04 -.311E-03 0.743E-04
0.415E+02 0.106E+03 -.311E+02 -.468E+02 -.107E+03 0.358E+02 0.527E+01 0.681E+00 -.469E+01 0.213E-03 -.224E-03 -.144E-03
0.408E+02 0.106E+03 0.307E+02 -.460E+02 -.107E+03 -.353E+02 0.523E+01 0.727E+00 0.467E+01 0.121E-03 -.261E-03 0.853E-04
0.794E+02 -.117E+03 -.414E+01 -.886E+02 0.119E+03 0.422E+01 0.843E+01 -.197E+01 0.143E-01 -.196E-02 0.693E-03 0.113E-04
-.615E+02 -.124E+03 -.482E+02 0.672E+02 0.126E+03 0.529E+02 -.606E+01 -.206E+01 -.491E+01 -.109E-03 0.254E-03 -.299E-03
0.313E+02 -.439E+02 -.709E+02 -.351E+02 0.424E+02 0.781E+02 0.367E+01 0.157E+01 -.700E+01 -.588E-03 -.268E-03 0.375E-03
-----------------------------------------------------------------------------------------------
0.115E+03 -.181E+02 -.280E+02 0.171E-12 0.639E-12 0.711E-13 -.115E+03 0.181E+02 0.281E+02 0.131E-01 -.140E-01 -.831E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21825 6.26667 1.97210 0.007441 -0.053428 -0.009691
1.20886 8.19839 0.62986 0.024402 -0.000495 0.044585
3.12186 6.27213 3.37697 0.004042 -0.034780 -0.013718
3.12847 8.22350 4.69635 0.066644 -0.042417 -0.016911
1.54197 14.16428 1.53920 -0.250902 0.044597 -0.099662
2.54783 14.18442 4.14911 -0.052461 0.017281 0.060336
1.25626 11.99167 0.68905 0.080150 -0.093838 -0.070279
3.13576 11.98213 4.72189 0.051452 0.065429 0.009542
1.19115 10.08307 2.02586 0.087188 0.087593 0.025952
1.23891 4.28157 0.66064 0.000127 -0.016707 -0.009595
3.15790 10.11841 3.29177 0.083752 0.059161 -0.012221
3.15162 4.28685 4.69542 -0.005129 -0.004517 0.008772
5.04177 6.24434 1.99726 0.003769 0.032308 -0.027278
5.04851 8.14348 0.62482 0.013158 0.102908 0.093071
6.97010 6.29900 3.36431 0.003535 -0.061740 -0.024626
6.95904 8.23539 4.70136 -0.019403 -0.062939 0.007596
0.29562 14.18893 3.53866 -0.214385 -0.029979 0.197517
5.10519 12.01306 0.58067 0.231529 0.134434 0.064761
7.05328 12.21404 4.65661 0.149212 -0.014132 -0.097653
5.09840 10.07365 1.95173 0.042198 0.081716 -0.070911
5.06952 4.29201 0.65638 0.006011 -0.039936 0.000726
6.96459 10.18942 3.39103 -0.012897 0.058036 -0.068380
6.98830 4.31686 4.69510 0.008713 -0.028519 0.009159
5.20751 13.29621 1.68047 0.027123 -0.101037 -0.077257
7.35243 15.67270 4.04547 0.640039 -0.263353 -0.053547
1.31034 2.96965 1.72541 -0.005252 -0.010759 0.020600
3.23489 2.98181 3.62138 -0.010010 -0.005847 -0.019785
5.15102 2.98532 1.72737 -0.014028 -0.075085 0.000327
7.05917 3.01742 3.61527 0.000891 -0.026344 -0.024877
4.05145 15.89290 1.94703 0.045142 0.045185 0.087498
3.14268 15.00655 2.40820 0.134731 0.208440 0.043810
0.55480 2.90950 2.38624 0.004379 0.000243 -0.005443
2.47447 2.90192 2.96962 0.005119 -0.000258 0.000110
4.39150 2.91974 2.38267 0.010089 -0.031352 -0.001673
6.30048 2.94475 2.95842 0.005856 -0.013090 0.004137
6.41600 15.86326 4.02614 -0.719757 0.007113 0.093904
4.77371 16.12542 2.56647 -0.317721 0.020870 -0.227029
4.75509 13.08504 2.51928 -0.114748 0.045239 0.158131
-----------------------------------------------------------------------------------
total drift: 0.046274 0.043186 0.042204
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -207.5084226740 eV
energy without entropy= -207.5106025566 energy(sigma->0) = -207.50914930
d Force = 0.2645156E-05[ 0.170E-05, 0.359E-05] d Energy = 0.3706245E-05-0.106E-05
d Force = 0.1040749E+00[ 0.104E+00, 0.104E+00] d Ewald = 0.1040749E+00-0.382E-10
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1516763E-01 (-0.1815524E+00)
number of electron 144.0000003 magnetization
augmentation part -0.5753051 magnetization
free energy = -0.207523588534E+03 energy without entropy= -0.207525771661E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 2) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.5791197E-02 (-0.6507312E-02)
number of electron 144.0000003 magnetization
augmentation part -0.5726039 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8241
0.8241
free energy = -0.207529379731E+03 energy without entropy= -0.207531552973E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 3) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) : 0.4845929E-03 (-0.1449556E-03)
number of electron 144.0000003 magnetization
augmentation part -0.5718338 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4031
1.0354 1.7708
free energy = -0.207528895138E+03 energy without entropy= -0.207531073117E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 4) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.7723863E-04 (-0.1905484E-03)
number of electron 144.0000003 magnetization
augmentation part -0.5733192 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2099
1.7199 0.9548 0.9548
free energy = -0.207528817899E+03 energy without entropy= -0.207531000468E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 5) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.2079263E-04 (-0.3540497E-04)
number of electron 144.0000003 magnetization
augmentation part -0.5732027 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3836
2.4145 0.8673 1.1263 1.1263
free energy = -0.207528797107E+03 energy without entropy= -0.207530975909E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 6) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.1271159E-04 (-0.2495735E-04)
number of electron 144.0000003 magnetization
augmentation part -0.5724744 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2212
2.3678 1.0596 1.0596 0.8093 0.8093
free energy = -0.207528809818E+03 energy without entropy= -0.207530987727E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 7) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.2446595E-05 (-0.1940258E-05)
number of electron 144.0000003 magnetization
augmentation part -0.5724744 magnetization
free energy = -0.207528807372E+03 energy without entropy= -0.207530985076E+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 -88.6377 2 -88.6745 3 -88.6478 4 -88.6970 5 -88.4377
6 -88.3107 7 -88.5656 8 -88.4934 9 -88.5559 10 -89.0251
11 -88.6735 12 -89.0436 13 -88.6226 14 -88.6300 15 -88.6541
16 -88.6621 17 -89.1488 18 -89.1163 19 -88.7149 20 -88.5785
21 -89.0251 22 -88.6866 23 -89.0393 24 -76.0157 25 -76.0084
26 -75.8775 27 -75.9016 28 -75.8801 29 -75.8790 30 -76.9166
31 -32.9527 32 -39.1955 33 -39.2322 34 -39.2126 35 -39.1839
36 -40.4927 37 -40.8774 38 -40.2401
E-fermi : 0.5182 XC(G=0): -5.5904 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.4512 2.00000
2 -20.6191 2.00000
3 -20.3699 2.00000
4 -20.3070 2.00000
5 -20.0877 2.00000
6 -20.0848 2.00000
7 -19.5870 2.00000
8 -11.3067 2.00000
9 -10.8273 2.00000
10 -10.3383 2.00000
11 -9.7596 2.00000
12 -9.4404 2.00000
13 -9.2847 2.00000
14 -9.2572 2.00000
15 -8.9569 2.00000
16 -8.8698 2.00000
17 -8.7758 2.00000
18 -8.5885 2.00000
19 -8.2073 2.00000
20 -8.0594 2.00000
21 -8.0435 2.00000
22 -7.8864 2.00000
23 -7.5063 2.00000
24 -7.2025 2.00000
25 -7.0781 2.00000
26 -6.8273 2.00000
27 -6.5163 2.00000
28 -6.3482 2.00000
29 -6.2346 2.00000
30 -5.9331 2.00000
31 -5.6942 2.00000
32 -5.5114 2.00000
33 -5.3677 2.00000
34 -5.2613 2.00000
35 -5.0035 2.00000
36 -4.9033 2.00000
37 -4.7340 2.00000
38 -4.4978 2.00000
39 -4.3054 2.00000
40 -3.9265 2.00000
41 -3.9224 2.00000
42 -3.8838 2.00000
43 -3.8617 2.00000
44 -3.6987 2.00000
45 -3.6129 2.00000
46 -3.5108 2.00000
47 -3.4980 2.00000
48 -3.4953 2.00000
49 -3.3513 2.00000
50 -3.2619 2.00000
51 -3.0372 2.00000
52 -2.9870 2.00000
53 -2.8715 2.00000
54 -2.6673 2.00000
55 -2.5264 2.00000
56 -2.4071 2.00000
57 -2.2345 2.00000
58 -2.1480 2.00000
59 -2.1079 2.00000
60 -1.9938 2.00000
61 -1.6674 2.00000
62 -1.5512 2.00000
63 -1.4600 2.00000
64 -1.4248 2.00000
65 -1.1696 2.00000
66 -1.1509 2.00000
67 -0.8244 2.00000
68 -0.5491 2.00000
69 -0.4211 2.00000
70 -0.3727 2.00000
71 0.0198 2.00240
72 0.3515 1.99628
73 1.3565 -0.00000
74 1.4762 -0.00000
75 1.5672 -0.00000
76 1.7094 -0.00000
77 1.8421 -0.00000
78 1.8918 -0.00000
79 1.9391 -0.00000
80 2.0623 -0.00000
81 2.2413 -0.00000
82 2.5115 -0.00000
83 2.6667 -0.00000
84 2.7104 -0.00000
85 2.9648 -0.00000
86 3.1211 -0.00000
87 3.2565 -0.00000
88 3.2917 -0.00000
89 3.3555 -0.00000
90 3.4466 -0.00000
91 3.4545 -0.00000
92 3.7329 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.4510 2.00000
2 -20.4671 2.00000
3 -20.4548 2.00000
4 -20.3697 2.00000
5 -20.3071 2.00000
6 -19.7380 2.00000
7 -19.7174 2.00000
8 -10.9228 2.00000
9 -10.7198 2.00000
10 -10.5514 2.00000
11 -10.0504 2.00000
12 -9.9432 2.00000
13 -9.6582 2.00000
14 -9.3205 2.00000
15 -9.1471 2.00000
16 -8.6242 2.00000
17 -8.5276 2.00000
18 -8.2801 2.00000
19 -8.2713 2.00000
20 -8.0943 2.00000
21 -7.7979 2.00000
22 -7.4608 2.00000
23 -7.4177 2.00000
24 -7.2516 2.00000
25 -7.0884 2.00000
26 -6.7181 2.00000
27 -6.4322 2.00000
28 -6.4226 2.00000
29 -6.3832 2.00000
30 -6.0258 2.00000
31 -5.8031 2.00000
32 -5.5235 2.00000
33 -5.1969 2.00000
34 -5.0636 2.00000
35 -4.8239 2.00000
36 -4.6257 2.00000
37 -4.3411 2.00000
38 -4.3031 2.00000
39 -4.2820 2.00000
40 -4.0899 2.00000
41 -3.9902 2.00000
42 -3.8059 2.00000
43 -3.7953 2.00000
44 -3.7540 2.00000
45 -3.7127 2.00000
46 -3.6174 2.00000
47 -3.5552 2.00000
48 -3.4605 2.00000
49 -3.2757 2.00000
50 -3.2168 2.00000
51 -2.9899 2.00000
52 -2.9000 2.00000
53 -2.7575 2.00000
54 -2.6870 2.00000
55 -2.6227 2.00000
56 -2.5426 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
19.053 26.585 0.001 0.001 -0.000 0.002 0.002 -0.000
26.585 37.101 0.001 0.001 -0.000 0.003 0.002 -0.000
0.001 0.001 4.275 -0.000 -0.000 7.971 -0.001 -0.000
0.001 0.001 -0.000 4.275 0.000 -0.001 7.971 0.000
-0.000 -0.000 -0.000 0.000 4.275 -0.000 0.000 7.971
0.002 0.003 7.971 -0.001 -0.000 14.872 -0.001 -0.000
0.002 0.002 -0.001 7.971 0.000 -0.001 14.872 0.000
-0.000 -0.000 -0.000 0.000 7.971 -0.000 0.000 14.872
total augmentation occupancy for first ion, spin component: 1
5.643 -2.126 0.019 0.031 -0.003 -0.006 -0.008 0.001
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0.019 -0.023 3.012 0.005 -0.010 -0.678 0.001 0.003
0.031 -0.032 0.005 2.944 -0.002 0.002 -0.664 0.000
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0.001 -0.000 0.003 0.000 -0.654 -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 54.17790 54.17790 54.17790
Ewald 13409.45589-16078.74638 13311.84249 29.40149 80.15126 -55.47656
Hartree 14843.64678-13578.80914 14693.29115 -15.25567 32.26552 -14.53207
E(xc) -534.09078 -535.07418 -533.42347 0.20026 0.03634 -0.08787
Local -30043.37987 27826.68349-29797.13902 -6.96449 -105.31589 67.82007
n-local 696.79779 693.57425 688.03352 1.77956 1.40226 -3.15202
augment -87.97633 -83.51497 -85.53034 -0.54495 -0.40415 0.32168
Kinetic 1665.03639 1699.26044 1664.59202 -11.59473 -7.63405 5.87705
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 3.6677672 -2.4486024 -4.1557630 -2.9785348 0.5012994 0.7702624
in kB 5.5878962 -3.7304809 -6.3313647 -4.5378406 0.7637368 1.1735058
external PRESSURE = -1.4913165 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
-----------------------------------------------------------------------------------------------
-.152E+00 0.935E+02 0.302E+01 0.155E+00 -.938E+02 -.332E+01 0.527E-02 0.302E+00 0.293E+00 0.869E-04 -.222E-03 -.112E-04
-.406E+00 0.971E+01 0.168E+00 0.209E+00 -.960E+01 -.224E+00 0.221E+00 -.850E-01 0.102E+00 0.295E-03 -.109E-02 -.186E-03
0.748E+00 0.931E+02 -.305E+01 -.733E+00 -.934E+02 0.337E+01 0.286E-02 0.270E+00 -.330E+00 -.256E-03 -.688E-04 0.203E-04
0.832E+00 0.748E+01 0.329E+00 -.766E+00 -.762E+01 -.253E+00 0.140E-01 0.109E+00 -.861E-01 0.320E-04 -.784E-03 0.195E-03
0.312E+02 -.316E+03 0.324E+02 -.302E+02 0.318E+03 -.303E+02 -.113E+01 -.156E+01 -.207E+01 -.169E-02 0.476E-02 -.177E-02
-.167E+02 -.320E+03 -.391E+02 0.156E+02 0.321E+03 0.370E+02 0.985E+00 -.148E+01 0.220E+01 -.103E-02 0.503E-02 0.208E-02
0.823E+01 -.172E+03 -.914E+01 -.754E+01 0.172E+03 0.838E+01 -.624E+00 0.102E+00 0.710E+00 0.147E-05 0.119E-02 -.496E-03
-.167E+01 -.172E+03 0.116E+02 0.151E+01 0.172E+03 -.987E+01 0.217E+00 -.432E-01 -.174E+01 -.186E-04 0.705E-03 0.221E-03
0.164E+01 -.786E+02 -.119E+01 -.163E+01 0.792E+02 0.867E+00 0.591E-01 -.602E+00 0.367E+00 0.379E-03 0.897E-04 -.206E-03
0.202E+01 0.191E+03 0.504E+02 -.201E+01 -.190E+03 -.520E+02 -.115E-01 -.147E+01 0.156E+01 0.124E-03 0.556E-03 -.499E-04
0.120E+01 -.803E+02 -.114E+00 -.157E+01 0.802E+02 0.202E+00 0.461E+00 0.146E+00 -.109E+00 0.232E-03 -.424E-04 -.869E-04
0.294E+01 0.191E+03 -.504E+02 -.299E+01 -.189E+03 0.521E+02 0.621E-01 -.138E+01 -.163E+01 -.275E-03 -.543E-04 -.452E-03
0.625E+00 0.944E+02 0.158E+01 -.586E+00 -.947E+02 -.212E+01 -.346E-01 0.377E+00 0.506E+00 -.149E-04 0.845E-04 0.137E-03
0.797E+00 0.146E+02 0.192E+00 -.571E+00 -.143E+02 -.271E+00 -.205E+00 -.172E+00 0.161E+00 -.144E-03 -.329E-03 -.714E-04
-.281E+00 0.911E+02 -.263E+01 0.295E+00 -.914E+02 0.295E+01 -.205E-01 0.258E+00 -.339E+00 0.273E-03 -.135E-03 0.136E-03
-.709E+00 0.675E+01 0.150E+01 0.571E+00 -.679E+01 -.112E+01 0.116E+00 0.220E-01 -.368E+00 0.388E-04 -.110E-02 0.434E-04
-.153E+01 -.245E+03 0.234E+02 0.559E+01 0.244E+03 -.240E+02 -.420E+01 0.806E+00 0.744E+00 -.114E-02 0.705E-02 0.255E-02
-.184E+01 -.128E+03 0.586E+02 0.135E+01 0.127E+03 -.586E+02 0.670E+00 0.159E+01 0.682E-01 -.185E-03 -.252E-02 -.256E-02
0.219E+01 -.194E+03 0.857E+01 -.207E+01 0.193E+03 -.705E+01 0.399E-01 0.520E+00 -.161E+01 0.288E-03 0.172E-02 0.992E-04
-.142E+01 -.677E+02 -.173E+01 0.143E+01 0.683E+02 0.122E+01 0.414E-01 -.503E+00 0.470E+00 -.561E-04 -.133E-03 -.394E-03
0.285E+01 0.191E+03 0.514E+02 -.287E+01 -.189E+03 -.528E+02 0.214E-01 -.158E+01 0.134E+01 -.224E-03 0.183E-02 -.129E-02
-.108E+01 -.867E+02 -.482E+01 0.142E+01 0.861E+02 0.406E+01 -.351E+00 0.623E+00 0.683E+00 -.190E-03 0.971E-04 -.652E-04
0.207E+01 0.188E+03 -.510E+02 -.201E+01 -.186E+03 0.526E+02 -.606E-01 -.121E+01 -.159E+01 0.370E-03 0.779E-03 -.492E-04
-.523E+02 -.433E+03 0.957E+01 0.725E+02 0.463E+03 -.232E+02 -.201E+02 -.304E+02 0.134E+02 0.261E-02 -.118E-02 0.122E-01
-.137E+02 -.630E+03 -.341E+02 0.439E+02 0.649E+03 0.444E+02 -.300E+02 -.197E+02 -.103E+02 0.650E-02 0.340E-02 0.752E-03
-.260E+02 0.621E+03 0.503E+02 0.492E+02 -.643E+03 -.570E+02 -.233E+02 0.215E+02 0.670E+01 0.123E-02 0.121E-02 -.142E-02
-.255E+02 0.618E+03 -.500E+02 0.493E+02 -.638E+03 0.564E+02 -.237E+02 0.207E+02 -.647E+01 0.684E-03 0.818E-03 0.111E-02
-.255E+02 0.620E+03 0.511E+02 0.489E+02 -.641E+03 -.577E+02 -.234E+02 0.213E+02 0.655E+01 -.147E-02 -.432E-02 -.127E-02
-.258E+02 0.613E+03 -.506E+02 0.490E+02 -.634E+03 0.569E+02 -.232E+02 0.207E+02 -.634E+01 0.149E-02 0.260E-03 0.135E-02
-.283E+02 -.660E+03 0.712E+02 0.246E+02 0.675E+03 -.110E+03 0.386E+01 -.145E+02 0.388E+02 -.221E-01 0.211E-01 0.819E-02
0.670E+02 -.221E+03 -.309E+02 -.694E+02 0.218E+03 0.326E+02 0.225E+01 0.285E+01 -.154E+01 -.928E-03 0.885E-02 0.670E-03
0.408E+02 0.107E+03 -.315E+02 -.460E+02 -.107E+03 0.362E+02 0.522E+01 0.642E+00 -.471E+01 0.704E-04 -.800E-04 0.483E-04
0.417E+02 0.108E+03 0.310E+02 -.470E+02 -.109E+03 -.357E+02 0.529E+01 0.784E+00 0.468E+01 0.292E-03 -.851E-04 0.351E-03
0.414E+02 0.106E+03 -.311E+02 -.467E+02 -.107E+03 0.358E+02 0.526E+01 0.665E+00 -.469E+01 -.128E-02 -.291E-03 0.105E-02
0.407E+02 0.106E+03 0.306E+02 -.459E+02 -.107E+03 -.352E+02 0.521E+01 0.725E+00 0.465E+01 0.227E-03 -.107E-03 0.351E-03
0.787E+02 -.116E+03 -.490E+01 -.873E+02 0.118E+03 0.508E+01 0.822E+01 -.192E+01 -.666E-01 0.180E-02 0.169E-02 0.428E-03
-.626E+02 -.124E+03 -.479E+02 0.687E+02 0.126E+03 0.528E+02 -.625E+01 -.212E+01 -.494E+01 0.431E-03 0.319E-02 0.140E-02
0.324E+02 -.432E+02 -.708E+02 -.364E+02 0.416E+02 0.782E+02 0.379E+01 0.166E+01 -.706E+01 -.627E-03 -.566E-03 0.218E-02
-----------------------------------------------------------------------------------------------
0.115E+03 -.178E+02 -.281E+02 -.355E-13 -.185E-12 0.711E-13 -.114E+03 0.178E+02 0.281E+02 -.142E-01 0.513E-01 0.252E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21863 6.26460 1.97176 0.007710 -0.048804 -0.010935
1.21059 8.19612 0.63034 0.022950 0.023950 0.045513
3.12098 6.27088 3.37638 0.017017 -0.041472 -0.015924
3.12921 8.22142 4.69507 0.079297 -0.029747 -0.010845
1.53125 14.16514 1.53375 -0.160219 0.116907 -0.002218
2.54619 14.18606 4.15110 -0.060243 0.047770 0.014905
1.26278 11.99220 0.68571 0.059714 -0.104474 -0.050052
3.14398 11.98686 4.72433 0.056190 0.059896 -0.016749
1.19660 10.08622 2.02403 0.065231 0.060910 0.039715
1.23885 4.28089 0.66066 0.002551 -0.010660 -0.022504
3.16082 10.12145 3.29473 0.092018 0.055660 -0.021009
3.15113 4.28629 4.69558 0.004096 0.004704 0.018640
5.04203 6.24199 1.99755 0.002923 0.044322 -0.032008
5.04880 8.14382 0.62572 0.019846 0.092638 0.080585
6.97122 6.29619 3.36355 -0.006633 -0.058168 -0.021980
6.96048 8.23096 4.70095 -0.022698 -0.018342 0.011160
0.29300 14.18380 3.54571 -0.137196 -0.069376 0.087413
5.11539 12.02074 0.58125 0.179900 0.080574 0.056696
7.05774 12.21315 4.65586 0.154420 -0.047750 -0.089428
5.09881 10.07801 1.94773 0.057190 0.065339 -0.039885
5.06979 4.28875 0.65642 0.002631 -0.023609 -0.006825
6.96663 10.18831 3.38904 -0.014060 0.045249 -0.073058
6.98886 4.31560 4.69495 0.001778 -0.020558 0.023881
5.21138 13.29752 1.68720 0.118890 -0.037762 -0.232113
7.35185 15.66733 4.04322 0.231215 -0.093783 -0.025718
1.31073 2.96992 1.72527 -0.027250 -0.031274 0.054118
3.23511 2.98210 3.62135 -0.029680 -0.021368 -0.046408
5.15096 2.98175 1.72677 -0.025854 -0.075971 0.020065
7.05971 3.01700 3.61517 -0.020237 -0.045820 -0.058321
4.04176 15.89757 1.95121 0.069805 0.192874 -0.203657
3.13633 15.01963 2.40860 -0.158496 -0.099291 0.144969
0.55440 2.90951 2.38645 0.025620 0.001630 -0.020862
2.47409 2.90187 2.96923 0.024162 0.002417 0.014627
4.39142 2.91823 2.38312 0.022935 -0.032501 -0.011469
6.30011 2.94418 2.95813 0.028051 -0.013399 0.021640
6.40828 15.85835 4.03289 -0.356346 -0.073462 0.106681
4.76592 16.13149 2.55857 -0.122563 0.083031 -0.054776
4.75289 13.07958 2.51629 -0.204666 0.019722 0.326137
-----------------------------------------------------------------------------------
total drift: 0.036064 0.040609 0.021482
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -207.5288073718 eV
energy without entropy= -207.5309850759 energy(sigma->0) = -207.52953327
d Force = 0.2038439E-01[ 0.136E-01, 0.272E-01] d Energy = 0.2038470E-01-0.313E-06
d Force = 0.9144821E+01[ 0.914E+01, 0.915E+01] d Ewald = 0.9144791E+01 0.294E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.020385 1 .order -0.020384 -0.027164 -0.013605
(g-gl).g = 0.829E-01 g.g = 0.821E-01 gl.gl = 0.833E-01
g(Force) = 0.821E-01 g(Stress)= 0.000E+00 ortho = 0.398E-03
gamma = 0.99473
trial = 0.32939
opt step = 0.65991 (harmonic = 0.65991) maximal distance =0.02619264
next E = -207.535633 (d E = -0.02721)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1917621E-02 (-0.1831999E+00)
number of electron 143.9999975 magnetization
augmentation part -0.5724687 magnetization
free energy = -0.207530727439E+03 energy without entropy= -0.207532912338E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 2) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.5721976E-02 (-0.6445170E-02)
number of electron 143.9999975 magnetization
augmentation part -0.5697970 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8415
0.8415
free energy = -0.207536449415E+03 energy without entropy= -0.207538623576E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 3) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) : 0.4466988E-03 (-0.1443717E-03)
number of electron 143.9999975 magnetization
augmentation part -0.5689489 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4075
1.0434 1.7716
free energy = -0.207536002717E+03 energy without entropy= -0.207538181552E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 4) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.9343083E-04 (-0.1545070E-03)
number of electron 143.9999975 magnetization
augmentation part -0.5704068 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2480
1.7832 0.9804 0.9804
free energy = -0.207535909286E+03 energy without entropy= -0.207538092419E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 5) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) : 0.5849062E-05 (-0.3170448E-04)
number of electron 143.9999975 magnetization
augmentation part -0.5702719 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3840
2.4092 0.8713 1.1277 1.1277
free energy = -0.207535903437E+03 energy without entropy= -0.207538082598E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 6) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.1171075E-04 (-0.1654127E-04)
number of electron 143.9999975 magnetization
augmentation part -0.5695527 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2385
2.3772 1.0810 1.0810 0.8267 0.8267
free energy = -0.207535915147E+03 energy without entropy= -0.207538093485E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 7) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) : 0.3376099E-06 (-0.1112063E-05)
number of electron 143.9999975 magnetization
augmentation part -0.5695527 magnetization
free energy = -0.207535914810E+03 energy without entropy= -0.207538092948E+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 -88.6274 2 -88.6640 3 -88.6371 4 -88.6857 5 -88.4246
6 -88.3009 7 -88.5501 8 -88.4847 9 -88.5432 10 -89.0144
11 -88.6639 12 -89.0336 13 -88.6138 14 -88.6199 15 -88.6437
16 -88.6518 17 -89.1303 18 -89.1099 19 -88.7007 20 -88.5673
21 -89.0179 22 -88.6774 23 -89.0298 24 -76.0179 25 -76.0137
26 -75.8723 27 -75.8957 28 -75.8763 29 -75.8746 30 -76.9725
31 -32.9608 32 -39.1819 33 -39.2191 34 -39.2026 35 -39.1720
36 -40.4105 37 -40.9977 38 -40.2891
E-fermi : 0.5309 XC(G=0): -5.5925 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -20.6128 2.00000
3 -20.3983 2.00000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.5587 2.00000
2 -20.4607 2.00000
3 -20.4485 2.00000
4 -20.3982 2.00000
5 -20.2839 2.00000
6 -19.7313 2.00000
7 -19.7118 2.00000
8 -10.9083 2.00000
9 -10.7029 2.00000
10 -10.5413 2.00000
11 -10.0401 2.00000
12 -9.9654 2.00000
13 -9.7237 2.00000
14 -9.3146 2.00000
15 -9.1378 2.00000
16 -8.6219 2.00000
17 -8.5213 2.00000
18 -8.2712 2.00000
19 -8.2645 2.00000
20 -8.0863 2.00000
21 -7.7877 2.00000
22 -7.4459 2.00000
23 -7.4055 2.00000
24 -7.2387 2.00000
25 -7.0758 2.00000
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29 -6.3746 2.00000
30 -6.0256 2.00000
31 -5.8033 2.00000
32 -5.5325 2.00000
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34 -5.0686 2.00000
35 -4.8581 2.00000
36 -4.6270 2.00000
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k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
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3 -20.3959 2.00000
4 -20.2837 2.00000
5 -20.0790 2.00000
6 -20.0770 2.00000
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20 -8.2707 2.00000
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22 -7.9553 2.00000
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57 -1.8997 2.00000
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60 -1.6285 2.00000
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63 -1.1984 2.00000
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68 -0.6322 2.00000
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71 -0.2166 2.00000
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k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.5582 2.00000
2 -20.4366 2.00000
3 -20.4244 2.00000
4 -20.3957 2.00000
5 -20.2837 2.00000
6 -19.7590 2.00000
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28 -5.9397 2.00000
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92 4.2233 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.052 26.584 0.001 0.001 -0.000 0.002 0.002 -0.000
26.584 37.099 0.001 0.001 -0.000 0.003 0.002 -0.000
0.001 0.001 4.275 -0.000 -0.000 7.971 -0.001 -0.000
0.001 0.001 -0.000 4.275 0.000 -0.001 7.971 0.000
-0.000 -0.000 -0.000 0.000 4.275 -0.000 0.000 7.971
0.002 0.003 7.971 -0.001 -0.000 14.872 -0.001 -0.000
0.002 0.002 -0.001 7.971 0.000 -0.001 14.872 0.000
-0.000 -0.000 -0.000 0.000 7.971 -0.000 0.000 14.871
total augmentation occupancy for first ion, spin component: 1
5.653 -2.132 0.018 0.031 -0.002 -0.005 -0.009 0.000
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0.018 -0.022 3.017 0.005 -0.010 -0.679 0.001 0.003
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 54.17790 54.17790 54.17790
Ewald 13400.12175-16067.44620 13300.71127 31.50594 78.55340 -57.13805
Hartree 14835.04575-13570.05303 14684.54408 -14.71594 31.74880 -14.44385
E(xc) -534.10108 -535.10688 -533.44846 0.20791 0.03335 -0.08952
Local -30025.10390 27806.94849-29777.59690 -9.13817 -103.37783 68.84378
n-local 696.59609 693.65401 687.82725 1.71011 1.40424 -3.21919
augment -87.97991 -83.50860 -85.48143 -0.55926 -0.39836 0.35430
Kinetic 1664.78393 1699.21675 1665.24707 -11.76747 -7.54223 6.28507
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 3.5405295 -2.1175587 -4.0192148 -2.7568743 0.4213717 0.5925454
in kB 5.3940477 -3.2261311 -6.1233316 -4.2001377 0.6419659 0.9027514
external PRESSURE = -1.3184717 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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-.260E+02 0.621E+03 0.502E+02 0.491E+02 -.642E+03 -.568E+02 -.232E+02 0.214E+02 0.665E+01 0.113E-02 0.178E-02 -.145E-02
-.256E+02 0.617E+03 -.499E+02 0.492E+02 -.638E+03 0.562E+02 -.237E+02 0.207E+02 -.644E+01 0.540E-03 0.151E-02 0.115E-02
-.254E+02 0.620E+03 0.511E+02 0.488E+02 -.642E+03 -.576E+02 -.234E+02 0.214E+02 0.657E+01 -.127E-02 -.378E-02 -.133E-02
-.257E+02 0.613E+03 -.505E+02 0.488E+02 -.634E+03 0.567E+02 -.232E+02 0.207E+02 -.630E+01 0.141E-02 0.774E-03 0.136E-02
-.288E+02 -.660E+03 0.716E+02 0.249E+02 0.675E+03 -.111E+03 0.399E+01 -.144E+02 0.387E+02 -.214E-01 0.233E-01 0.749E-02
0.688E+02 -.220E+03 -.313E+02 -.714E+02 0.217E+03 0.331E+02 0.215E+01 0.281E+01 -.153E+01 -.219E-03 0.980E-02 0.289E-03
0.407E+02 0.107E+03 -.314E+02 -.459E+02 -.107E+03 0.361E+02 0.520E+01 0.642E+00 -.469E+01 0.169E-04 -.863E-05 0.747E-04
0.416E+02 0.108E+03 0.310E+02 -.469E+02 -.109E+03 -.356E+02 0.527E+01 0.784E+00 0.466E+01 0.185E-03 -.135E-04 0.269E-03
0.413E+02 0.106E+03 -.312E+02 -.465E+02 -.107E+03 0.358E+02 0.524E+01 0.649E+00 -.468E+01 -.108E-02 -.199E-03 0.877E-03
0.407E+02 0.106E+03 0.305E+02 -.458E+02 -.107E+03 -.351E+02 0.520E+01 0.724E+00 0.463E+01 0.205E-03 -.306E-04 0.315E-03
0.780E+02 -.116E+03 -.564E+01 -.860E+02 0.118E+03 0.589E+01 0.801E+01 -.186E+01 -.142E+00 0.804E-03 0.214E-02 0.366E-03
-.638E+02 -.124E+03 -.476E+02 0.703E+02 0.127E+03 0.527E+02 -.644E+01 -.219E+01 -.498E+01 0.217E-03 0.351E-02 0.110E-02
0.334E+02 -.425E+02 -.707E+02 -.376E+02 0.408E+02 0.783E+02 0.392E+01 0.175E+01 -.711E+01 -.252E-03 -.269E-03 0.152E-02
-----------------------------------------------------------------------------------------------
0.114E+03 -.176E+02 -.280E+02 0.121E-12 0.128E-12 0.142E-13 -.114E+03 0.176E+02 0.280E+02 -.138E-01 0.624E-01 0.222E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21901 6.26252 1.97143 0.009197 -0.040403 -0.012572
1.21233 8.19385 0.63082 0.020184 0.048952 0.048373
3.12010 6.26962 3.37578 0.035214 -0.044585 -0.014477
3.12995 8.21934 4.69378 0.085446 -0.011272 -0.005760
1.52049 14.16600 1.52828 -0.086695 0.181940 0.089345
2.54455 14.18770 4.15309 -0.065978 0.076076 -0.028126
1.26933 11.99273 0.68235 0.044568 -0.110192 -0.037089
3.15222 11.99160 4.72677 0.061574 0.057466 -0.032531
1.20207 10.08938 2.02220 0.041094 0.028447 0.059503
1.23879 4.28021 0.66068 0.005238 -0.004386 -0.037782
3.16375 10.12451 3.29770 0.103623 0.044378 -0.037129
3.15063 4.28573 4.69573 0.013210 0.012636 0.026958
5.04230 6.23962 1.99783 -0.000519 0.057159 -0.039636
5.04908 8.14416 0.62662 0.024218 0.080888 0.069260
6.97235 6.29336 3.36278 -0.018537 -0.058324 -0.020991
6.96192 8.22652 4.70054 -0.026369 0.025484 0.019096
0.29037 14.17864 3.55278 -0.059255 -0.112370 -0.021049
5.12563 12.02845 0.58184 0.139024 0.036594 0.052492
7.06221 12.21226 4.65511 0.160434 -0.081134 -0.080771
5.09922 10.08238 1.94371 0.069709 0.046193 -0.010860
5.07006 4.28548 0.65646 0.001058 -0.005741 -0.014764
6.96869 10.18720 3.38703 -0.016854 0.032516 -0.078606
6.98941 4.31434 4.69480 -0.002658 -0.012313 0.037126
5.21527 13.29883 1.69396 0.214197 0.027329 -0.382809
7.35127 15.66195 4.04095 -0.169012 0.071821 0.006356
1.31111 2.97020 1.72512 -0.048807 -0.052006 0.086968
3.23533 2.98239 3.62132 -0.049283 -0.036864 -0.073124
5.15089 2.97818 1.72616 -0.037403 -0.078037 0.039177
7.06026 3.01659 3.61506 -0.040804 -0.065648 -0.091575
4.03204 15.90226 1.95542 0.096427 0.348684 -0.500092
3.12996 15.03275 2.40899 -0.459765 -0.409951 0.254563
0.55399 2.90951 2.38666 0.046658 0.002715 -0.036479
2.47371 2.90181 2.96884 0.043428 0.004861 0.028718
4.39135 2.91671 2.38356 0.035077 -0.034147 -0.021217
6.29973 2.94361 2.95783 0.049858 -0.014054 0.038247
6.40053 15.85341 4.03966 -0.001164 -0.151897 0.112076
4.75810 16.13758 2.55065 0.081726 0.148597 0.116773
4.75069 13.07410 2.51330 -0.298058 -0.009413 0.492407
-----------------------------------------------------------------------------------
total drift: 0.023502 0.050028 0.017741
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -207.5359148098 eV
energy without entropy= -207.5380929477 energy(sigma->0) = -207.53664086
d Force = 0.7090029E-02[ 0.528E-03, 0.137E-01] d Energy = 0.7107438E-02-0.174E-04
d Force = 0.9165202E+01[ 0.916E+01, 0.917E+01] d Ewald = 0.9165171E+01 0.313E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1330724E-01 (-0.1962958E+00)
number of electron 143.9999946 magnetization
augmentation part -0.5712016 magnetization
free energy = -0.207549222386E+03 energy without entropy= -0.207551373418E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 2) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.6283763E-02 (-0.7171051E-02)
number of electron 143.9999947 magnetization
augmentation part -0.5738485 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8834
0.8834
free energy = -0.207555506149E+03 energy without entropy= -0.207557653297E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 3) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) : 0.1640765E-03 (-0.2147858E-03)
number of electron 143.9999947 magnetization
augmentation part -0.5726267 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2605
1.2605 1.2605
free energy = -0.207555342072E+03 energy without entropy= -0.207557494283E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 4) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) : 0.5756696E-04 (-0.6225172E-04)
number of electron 143.9999947 magnetization
augmentation part -0.5735608 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3541
2.2052 0.9285 0.9285
free energy = -0.207555284505E+03 energy without entropy= -0.207557442157E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 5) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.4230323E-04 (-0.3242829E-04)
number of electron 143.9999947 magnetization
augmentation part -0.5739811 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3027
2.3783 0.9072 0.9627 0.9627
free energy = -0.207555326809E+03 energy without entropy= -0.207557482929E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 6) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.7099112E-05 (-0.8836818E-05)
number of electron 143.9999947 magnetization
augmentation part -0.5739811 magnetization
free energy = -0.207555319710E+03 energy without entropy= -0.207557475143E+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 -88.6324 2 -88.6689 3 -88.6418 4 -88.6907 5 -88.4275
6 -88.3098 7 -88.5535 8 -88.4924 9 -88.5473 10 -89.0190
11 -88.6707 12 -89.0384 13 -88.6199 14 -88.6248 15 -88.6485
16 -88.6574 17 -89.1279 18 -89.1105 19 -88.6987 20 -88.5700
21 -89.0251 22 -88.6835 23 -89.0350 24 -76.0310 25 -76.0104
26 -75.8695 27 -75.8928 28 -75.8744 29 -75.8720 30 -76.9322
31 -32.9596 32 -39.1929 33 -39.2288 34 -39.2085 35 -39.1851
36 -40.3594 37 -40.9678 38 -40.1657
E-fermi : 0.5285 XC(G=0): -5.5991 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.4939 2.00000
2 -20.6151 2.00000
3 -20.3679 2.00000
4 -20.2619 2.00000
5 -20.0825 2.00000
6 -20.0800 2.00000
7 -19.5808 2.00000
8 -11.2911 2.00000
9 -10.8194 2.00000
10 -10.3250 2.00000
11 -9.7859 2.00000
12 -9.4507 2.00000
13 -9.2732 2.00000
14 -9.2429 2.00000
15 -8.9504 2.00000
16 -8.8550 2.00000
17 -8.7655 2.00000
18 -8.5705 2.00000
19 -8.1972 2.00000
20 -8.0500 2.00000
21 -8.0389 2.00000
22 -7.8783 2.00000
23 -7.4926 2.00000
24 -7.1956 2.00000
25 -7.0706 2.00000
26 -6.8236 2.00000
27 -6.5114 2.00000
28 -6.3432 2.00000
29 -6.2346 2.00000
30 -5.9316 2.00000
31 -5.6932 2.00000
32 -5.5076 2.00000
33 -5.3619 2.00000
34 -5.2534 2.00000
35 -5.0012 2.00000
36 -4.8951 2.00000
37 -4.7299 2.00000
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39 -4.3262 2.00000
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52 -2.9735 2.00000
53 -2.8629 2.00000
54 -2.6571 2.00000
55 -2.5174 2.00000
56 -2.4048 2.00000
57 -2.2212 2.00000
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59 -2.0999 2.00000
60 -1.9866 2.00000
61 -1.6573 2.00000
62 -1.5453 2.00000
63 -1.4572 2.00000
64 -1.4166 2.00000
65 -1.1688 2.00000
66 -1.1485 2.00000
67 -0.8171 2.00000
68 -0.5404 2.00000
69 -0.4113 2.00000
70 -0.3589 2.00000
71 0.0215 2.00198
72 0.3616 1.99669
73 1.3711 -0.00000
74 1.4700 -0.00000
75 1.5735 -0.00000
76 1.7187 -0.00000
77 1.8547 -0.00000
78 1.9018 -0.00000
79 1.9462 -0.00000
80 2.0697 -0.00000
81 2.2377 -0.00000
82 2.5072 -0.00000
83 2.6652 -0.00000
84 2.7232 -0.00000
85 2.9689 -0.00000
86 3.1327 -0.00000
87 3.2616 -0.00000
88 3.2986 -0.00000
89 3.3601 -0.00000
90 3.4555 -0.00000
91 3.4641 -0.00000
92 3.7357 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.4936 2.00000
2 -20.4618 2.00000
3 -20.4515 2.00000
4 -20.3677 2.00000
5 -20.2620 2.00000
6 -19.7314 2.00000
7 -19.7123 2.00000
8 -10.9090 2.00000
9 -10.7017 2.00000
10 -10.5407 2.00000
11 -10.0406 2.00000
12 -9.9486 2.00000
13 -9.6904 2.00000
14 -9.3099 2.00000
15 -9.1364 2.00000
16 -8.6094 2.00000
17 -8.5137 2.00000
18 -8.2724 2.00000
19 -8.2694 2.00000
20 -8.0879 2.00000
21 -7.7835 2.00000
22 -7.4455 2.00000
23 -7.4070 2.00000
24 -7.2403 2.00000
25 -7.0762 2.00000
26 -6.7191 2.00000
27 -6.4328 2.00000
28 -6.4186 2.00000
29 -6.3778 2.00000
30 -6.0194 2.00000
31 -5.8079 2.00000
32 -5.5207 2.00000
33 -5.1895 2.00000
34 -5.0600 2.00000
35 -4.8248 2.00000
36 -4.6217 2.00000
37 -4.3446 2.00000
38 -4.2956 2.00000
39 -4.2800 2.00000
40 -4.0932 2.00000
41 -3.9877 2.00000
42 -3.8000 2.00000
43 -3.7902 2.00000
44 -3.7556 2.00000
45 -3.7180 2.00000
46 -3.6108 2.00000
47 -3.5479 2.00000
48 -3.4502 2.00000
49 -3.2661 2.00000
50 -3.2108 2.00000
51 -2.9783 2.00000
52 -2.8982 2.00000
53 -2.7491 2.00000
54 -2.6808 2.00000
55 -2.6152 2.00000
56 -2.5347 2.00000
57 -2.4192 2.00000
58 -2.2084 2.00000
59 -2.0557 2.00000
60 -2.0433 2.00000
61 -2.0294 2.00000
62 -1.9037 2.00000
63 -1.7821 2.00000
64 -1.6341 2.00000
65 -1.4486 2.00000
66 -1.2479 2.00000
67 -1.2033 2.00000
68 -1.1130 2.00000
69 -1.0582 2.00000
70 -0.7132 2.00000
71 -0.4491 2.00000
72 -0.3017 2.00000
73 1.3394 -0.00000
74 1.5562 -0.00000
75 1.6874 -0.00000
76 1.9041 -0.00000
77 2.0759 -0.00000
78 2.2800 -0.00000
79 2.4195 -0.00000
80 2.7564 -0.00000
81 2.9122 -0.00000
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83 3.1667 -0.00000
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88 3.6517 -0.00000
89 3.7942 -0.00000
90 3.8287 -0.00000
91 4.0368 -0.00000
92 4.2199 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.4935 2.00000
2 -20.5838 2.00000
3 -20.3654 2.00000
4 -20.2619 2.00000
5 -20.0806 2.00000
6 -20.0781 2.00000
7 -19.6239 2.00000
8 -10.8389 2.00000
9 -10.4642 2.00000
10 -10.0624 2.00000
11 -9.7539 2.00000
12 -9.4572 2.00000
13 -9.3474 2.00000
14 -9.2496 2.00000
15 -9.1636 2.00000
16 -9.1500 2.00000
17 -8.9302 2.00000
18 -8.8115 2.00000
19 -8.5354 2.00000
20 -8.2662 2.00000
21 -8.2378 2.00000
22 -7.9538 2.00000
23 -7.6584 2.00000
24 -7.2407 2.00000
25 -7.1731 2.00000
26 -6.8934 2.00000
27 -6.5150 2.00000
28 -6.3339 2.00000
29 -6.0929 2.00000
30 -5.8129 2.00000
31 -5.7666 2.00000
32 -5.7170 2.00000
33 -5.6503 2.00000
34 -5.3306 2.00000
35 -5.1047 2.00000
36 -4.9805 2.00000
37 -4.7245 2.00000
38 -4.6132 2.00000
39 -4.4673 2.00000
40 -4.4556 2.00000
41 -4.1861 2.00000
42 -4.0922 2.00000
43 -3.8489 2.00000
44 -3.7220 2.00000
45 -3.6619 2.00000
46 -3.5933 2.00000
47 -3.4783 2.00000
48 -3.3849 2.00000
49 -3.3596 2.00000
50 -3.0818 2.00000
51 -2.7439 2.00000
52 -2.6558 2.00000
53 -2.6065 2.00000
54 -2.4926 2.00000
55 -2.3158 2.00000
56 -2.0776 2.00000
57 -1.9036 2.00000
58 -1.7739 2.00000
59 -1.6662 2.00000
60 -1.6320 2.00000
61 -1.5486 2.00000
62 -1.3047 2.00000
63 -1.2036 2.00000
64 -1.0920 2.00000
65 -0.9561 2.00000
66 -0.8138 2.00000
67 -0.6871 2.00000
68 -0.6334 2.00000
69 -0.5454 2.00000
70 -0.3051 2.00000
71 -0.2238 2.00000
72 -0.0887 2.00011
73 1.5267 -0.00000
74 1.6086 -0.00000
75 2.1220 -0.00000
76 2.1814 -0.00000
77 2.2977 -0.00000
78 2.3630 -0.00000
79 2.4761 -0.00000
80 2.5236 -0.00000
81 2.6413 -0.00000
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85 3.1005 -0.00000
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88 3.4710 -0.00000
89 3.5235 -0.00000
90 3.7747 -0.00000
91 3.8865 -0.00000
92 3.9483 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.4931 2.00000
2 -20.4378 2.00000
3 -20.4275 2.00000
4 -20.3651 2.00000
5 -20.2619 2.00000
6 -19.7591 2.00000
7 -19.7401 2.00000
8 -10.4980 2.00000
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10 -10.1753 2.00000
11 -9.8321 2.00000
12 -9.7674 2.00000
13 -9.5764 2.00000
14 -9.3475 2.00000
15 -9.2052 2.00000
16 -8.9755 2.00000
17 -8.9707 2.00000
18 -8.9076 2.00000
19 -8.8581 2.00000
20 -8.3511 2.00000
21 -8.3428 2.00000
22 -8.1611 2.00000
23 -7.5802 2.00000
24 -7.1642 2.00000
25 -7.1477 2.00000
26 -6.7373 2.00000
27 -6.2468 2.00000
28 -5.9411 2.00000
29 -5.7402 2.00000
30 -5.6575 2.00000
31 -5.4801 2.00000
32 -5.3605 2.00000
33 -5.3312 2.00000
34 -5.0891 2.00000
35 -4.9645 2.00000
36 -4.8005 2.00000
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63 -1.5163 2.00000
64 -1.4010 2.00000
65 -1.2455 2.00000
66 -1.0257 2.00000
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68 -0.8391 2.00000
69 -0.6342 2.00000
70 -0.4914 2.00000
71 -0.2532 2.00000
72 -0.0310 2.00055
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79 2.7112 -0.00000
80 2.8648 -0.00000
81 3.0261 -0.00000
82 3.1160 -0.00000
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84 3.4383 -0.00000
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88 3.8714 -0.00000
89 3.9805 -0.00000
90 4.0262 -0.00000
91 4.1888 -0.00000
92 4.2184 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.052 26.585 0.001 0.001 -0.000 0.002 0.002 -0.000
26.585 37.100 0.001 0.001 -0.000 0.003 0.002 -0.000
0.001 0.001 4.275 -0.000 -0.000 7.971 -0.001 -0.000
0.001 0.001 -0.000 4.275 0.000 -0.001 7.971 0.000
-0.000 -0.000 -0.000 0.000 4.275 -0.000 0.000 7.971
0.002 0.003 7.971 -0.001 -0.000 14.872 -0.001 -0.000
0.002 0.002 -0.001 7.971 0.000 -0.001 14.872 0.000
-0.000 -0.000 -0.000 0.000 7.971 -0.000 0.000 14.872
total augmentation occupancy for first ion, spin component: 1
5.659 -2.135 0.016 0.032 -0.001 -0.005 -0.009 0.000
-2.135 0.918 -0.021 -0.033 0.001 0.005 0.007 -0.000
0.016 -0.021 3.020 0.007 -0.009 -0.680 0.001 0.003
0.032 -0.033 0.007 2.951 -0.002 0.001 -0.666 0.000
-0.001 0.001 -0.009 -0.002 2.943 0.003 0.000 -0.656
-0.005 0.005 -0.680 0.001 0.003 0.162 -0.001 -0.001
-0.009 0.007 0.001 -0.666 0.000 -0.001 0.158 0.000
0.000 -0.000 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 54.17790 54.17790 54.17790
Ewald 13385.48579-16054.67541 13286.19628 32.17344 77.17542 -57.87889
Hartree 14820.03333-13556.62041 14669.60805 -14.08231 30.96035 -14.62412
E(xc) -534.02027 -535.03744 -533.37662 0.20739 0.03072 -0.09404
Local -29995.37561 27780.63720-29748.52266 -10.57411 -101.13244 69.67565
n-local 696.67099 693.86062 688.01643 1.79389 1.32242 -3.34069
augment -88.01856 -83.53028 -85.48267 -0.56875 -0.39066 0.38300
Kinetic 1664.24081 1698.72596 1665.04723 -11.89307 -7.33706 6.70614
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 3.1943798 -2.4618515 -4.3360578 -2.9435196 0.6287430 0.8270408
in kB 4.8666835 -3.7506662 -6.6060465 -4.4844944 0.9578990 1.2600086
external PRESSURE = -1.8300097 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
-----------------------------------------------------------------------------------------------
-.103E+00 0.930E+02 0.304E+01 0.114E+00 -.933E+02 -.335E+01 -.160E-02 0.328E+00 0.301E+00 0.209E-03 -.275E-02 -.478E-04
-.309E+00 0.935E+01 0.311E-02 0.125E+00 -.927E+01 -.990E-01 0.206E+00 -.119E-01 0.136E+00 0.526E-03 -.163E-02 0.499E-04
0.545E+00 0.926E+02 -.303E+01 -.528E+00 -.929E+02 0.335E+01 0.289E-01 0.265E+00 -.328E+00 -.489E-03 -.236E-02 -.188E-03
0.765E+00 0.729E+01 0.554E+00 -.696E+00 -.746E+01 -.423E+00 0.132E-01 0.180E+00 -.130E+00 0.197E-03 -.146E-02 0.586E-03
0.300E+02 -.317E+03 0.314E+02 -.292E+02 0.318E+03 -.293E+02 -.904E+00 -.144E+01 -.192E+01 -.176E-02 0.208E-02 -.994E-03
-.175E+02 -.320E+03 -.384E+02 0.164E+02 0.321E+03 0.363E+02 0.103E+01 -.146E+01 0.215E+01 -.147E-02 0.125E-02 0.909E-03
0.759E+01 -.171E+03 -.925E+01 -.691E+01 0.171E+03 0.854E+01 -.629E+00 0.819E-01 0.689E+00 -.115E-02 0.186E-02 -.103E-02
-.223E+01 -.172E+03 0.116E+02 0.204E+01 0.172E+03 -.988E+01 0.271E+00 -.342E-01 -.178E+01 0.530E-03 0.193E-02 0.101E-03
0.160E+01 -.783E+02 -.128E+01 -.159E+01 0.790E+02 0.951E+00 0.128E-01 -.716E+00 0.399E+00 0.227E-03 0.231E-02 -.501E-03
0.204E+01 0.191E+03 0.505E+02 -.202E+01 -.190E+03 -.521E+02 -.112E-01 -.150E+01 0.156E+01 -.578E-04 -.832E-03 0.157E-03
0.115E+01 -.802E+02 -.446E+00 -.153E+01 0.801E+02 0.466E+00 0.481E+00 0.110E+00 -.609E-01 0.708E-03 0.218E-02 -.813E-03
0.274E+01 0.190E+03 -.505E+02 -.281E+01 -.189E+03 0.521E+02 0.857E-01 -.140E+01 -.163E+01 -.688E-03 -.110E-02 -.105E-03
0.614E+00 0.940E+02 0.174E+01 -.581E+00 -.944E+02 -.225E+01 -.333E-01 0.390E+00 0.471E+00 -.689E-04 -.210E-02 0.424E-03
0.732E+00 0.143E+02 0.191E-01 -.517E+00 -.140E+02 -.148E+00 -.186E+00 -.203E+00 0.181E+00 -.239E-03 -.399E-03 0.257E-04
-.787E-01 0.907E+02 -.256E+01 0.880E-01 -.910E+02 0.290E+01 -.335E-01 0.272E+00 -.342E+00 0.554E-03 -.275E-02 -.948E-04
-.626E+00 0.670E+01 0.161E+01 0.484E+00 -.677E+01 -.120E+01 0.121E+00 0.135E+00 -.391E+00 -.397E-05 -.151E-02 0.398E-03
-.239E+01 -.243E+03 0.232E+02 0.640E+01 0.242E+03 -.238E+02 -.404E+01 0.808E+00 0.489E+00 -.797E-03 -.127E-02 0.159E-02
-.192E+01 -.129E+03 0.596E+02 0.146E+01 0.127E+03 -.596E+02 0.554E+00 0.140E+01 -.604E-01 0.155E-02 0.146E-02 -.486E-03
0.241E+01 -.192E+03 0.843E+01 -.225E+01 0.191E+03 -.695E+01 -.135E-01 0.314E+00 -.154E+01 0.116E-03 0.351E-02 -.163E-03
-.112E+01 -.676E+02 -.157E+01 0.117E+01 0.682E+02 0.110E+01 0.236E-01 -.546E+00 0.482E+00 0.462E-03 0.257E-02 -.390E-03
0.278E+01 0.191E+03 0.513E+02 -.280E+01 -.189E+03 -.527E+02 0.241E-01 -.159E+01 0.138E+01 -.717E-05 -.163E-02 -.782E-04
-.109E+01 -.856E+02 -.489E+01 0.141E+01 0.850E+02 0.408E+01 -.324E+00 0.568E+00 0.740E+00 -.514E-03 0.346E-02 -.547E-03
0.225E+01 0.187E+03 -.511E+02 -.219E+01 -.186E+03 0.527E+02 -.726E-01 -.124E+01 -.157E+01 0.617E-03 -.109E-02 -.233E-03
-.508E+02 -.434E+03 0.740E+01 0.709E+02 0.465E+03 -.196E+02 -.202E+02 -.307E+02 0.123E+02 0.281E-01 -.244E-02 -.119E-01
-.117E+02 -.631E+03 -.326E+02 0.410E+02 0.651E+03 0.417E+02 -.297E+02 -.202E+02 -.912E+01 -.562E-02 -.127E-01 -.343E-02
-.261E+02 0.621E+03 0.505E+02 0.494E+02 -.642E+03 -.571E+02 -.233E+02 0.214E+02 0.664E+01 -.200E-02 -.125E-02 0.464E-02
-.257E+02 0.617E+03 -.501E+02 0.495E+02 -.637E+03 0.565E+02 -.238E+02 0.206E+02 -.644E+01 -.275E-02 -.144E-02 -.500E-02
-.255E+02 0.620E+03 0.513E+02 0.488E+02 -.642E+03 -.580E+02 -.234E+02 0.215E+02 0.662E+01 -.332E-02 -.139E-01 0.245E-02
-.257E+02 0.612E+03 -.507E+02 0.490E+02 -.633E+03 0.570E+02 -.232E+02 0.207E+02 -.629E+01 -.853E-03 -.394E-02 -.573E-02
-.279E+02 -.658E+03 0.714E+02 0.235E+02 0.672E+03 -.111E+03 0.428E+01 -.143E+02 0.387E+02 -.204E-01 0.361E-01 -.976E-02
0.675E+02 -.221E+03 -.310E+02 -.699E+02 0.218E+03 0.327E+02 0.220E+01 0.290E+01 -.159E+01 -.550E-02 0.257E-02 0.158E-02
0.409E+02 0.107E+03 -.315E+02 -.461E+02 -.107E+03 0.362E+02 0.524E+01 0.642E+00 -.471E+01 0.218E-03 0.131E-03 -.463E-04
0.417E+02 0.108E+03 0.310E+02 -.470E+02 -.108E+03 -.357E+02 0.530E+01 0.786E+00 0.468E+01 0.468E-04 0.837E-04 0.476E-04
0.414E+02 0.106E+03 -.313E+02 -.466E+02 -.107E+03 0.360E+02 0.526E+01 0.634E+00 -.470E+01 0.475E-03 -.312E-03 -.397E-03
0.409E+02 0.106E+03 0.305E+02 -.461E+02 -.106E+03 -.352E+02 0.523E+01 0.724E+00 0.466E+01 0.324E-03 -.514E-04 0.145E-03
0.777E+02 -.116E+03 -.639E+01 -.854E+02 0.117E+03 0.673E+01 0.792E+01 -.181E+01 -.220E+00 -.233E-03 -.489E-03 0.246E-03
-.640E+02 -.124E+03 -.474E+02 0.706E+02 0.126E+03 0.525E+02 -.647E+01 -.218E+01 -.497E+01 0.156E-03 0.155E-02 0.620E-03
0.336E+02 -.425E+02 -.691E+02 -.375E+02 0.409E+02 0.760E+02 0.382E+01 0.171E+01 -.678E+01 0.556E-03 -.103E-02 0.109E-02
-----------------------------------------------------------------------------------------------
0.114E+03 -.171E+02 -.279E+02 -.284E-13 -.227E-12 0.711E-13 -.114E+03 0.172E+02 0.280E+02 -.124E-01 0.458E-02 -.269E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21949 6.26004 1.97094 0.008575 -0.026644 -0.010815
1.21422 8.19248 0.63196 0.021265 0.068384 0.039191
3.11980 6.26783 3.37503 0.045040 -0.043262 -0.013870
3.13186 8.21727 4.69252 0.080908 0.010534 0.000798
1.50938 14.16941 1.52456 -0.045868 0.178682 0.136558
2.54209 14.19030 4.15451 -0.072427 0.066686 -0.024179
1.27596 11.99163 0.67874 0.043472 -0.085206 -0.014906
3.16065 11.99677 4.72855 0.080258 0.055555 -0.038965
1.20767 10.09268 2.02138 0.026666 -0.006774 0.070852
1.23882 4.27952 0.66016 0.006799 -0.031355 -0.017728
3.16793 10.12795 3.29989 0.104584 0.030576 -0.042364
3.15036 4.28539 4.69626 0.021388 -0.012089 0.005390
5.04253 6.23829 1.99752 -0.001815 0.056541 -0.042488
5.04969 8.14563 0.62845 0.026276 0.066632 0.051251
6.97312 6.28993 3.36178 -0.025077 -0.044033 -0.011462
6.96287 8.22281 4.70043 -0.021466 0.060109 0.012010
0.28711 14.17231 3.55895 -0.032643 -0.065290 -0.089539
5.13701 12.03604 0.58313 0.089974 -0.056667 -0.020695
7.06863 12.21027 4.65326 0.143979 -0.115285 -0.061602
5.10060 10.08705 1.93987 0.074979 0.032308 0.012907
5.07032 4.28241 0.65628 0.000586 -0.017058 0.009176
6.97032 10.18666 3.38407 -0.011480 0.005873 -0.069799
6.98989 4.31301 4.69519 -0.008378 -0.041100 0.014006
5.22192 13.30043 1.69462 -0.009672 0.001436 0.118772
7.34830 15.65805 4.03897 -0.350432 0.105733 0.014684
1.31077 2.96969 1.72624 -0.010166 -0.029968 0.027613
3.23482 2.98213 3.62024 -0.014928 -0.013855 -0.021736
5.15028 2.97378 1.72618 -0.014027 -0.047260 -0.006970
7.06016 3.01527 3.61364 -0.004329 -0.040548 -0.032798
4.02453 15.91158 1.95206 -0.155783 0.131408 -0.419323
3.11750 15.03885 2.41302 -0.237213 -0.213338 0.098540
0.55430 2.90955 2.38632 0.006867 -0.002788 -0.003397
2.47399 2.90183 2.96889 0.007265 0.000404 -0.000551
4.39178 2.91483 2.38366 0.007763 -0.039461 -0.000906
6.30011 2.94288 2.95811 0.012839 -0.021786 0.007021
6.39342 15.84670 4.04748 0.167542 -0.189547 0.111310
4.75211 16.14530 2.54507 0.102195 0.150130 0.147341
4.74438 13.06895 2.51765 -0.063514 0.122322 0.066673
-----------------------------------------------------------------------------------
total drift: 0.052310 0.045185 0.029936
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -207.5553197095 eV
energy without entropy= -207.5574751429 energy(sigma->0) = -207.55603819
d Force = 0.1950535E-01[ 0.131E-01, 0.259E-01] d Energy = 0.1940490E-01 0.100E-03
d Force = 0.1638013E+02[ 0.164E+02, 0.164E+02] d Ewald = 0.1638017E+02-0.448E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.019405 1 .order -0.019505 -0.025874 -0.013137
(g-gl).g = 0.831E-01 g.g = 0.850E-01 gl.gl = 0.821E-01
g(Force) = 0.850E-01 g(Stress)= 0.000E+00 ortho = 0.160E-02
gamma = 1.01302
trial = 0.29875
opt step = 0.64177 (harmonic = 0.60690) maximal distance =0.02444100
next E = -207.562710 (d E = -0.02679)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1799510E-02 (-0.2581497E+00)
number of electron 143.9999922 magnetization
augmentation part -0.5749843 magnetization
free energy = -0.207553527299E+03 energy without entropy= -0.207555654192E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 2) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.8385802E-02 (-0.9496886E-02)
number of electron 143.9999922 magnetization
augmentation part -0.5779677 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8819
0.8819
free energy = -0.207561913101E+03 energy without entropy= -0.207564036384E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 3) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) : 0.2273273E-03 (-0.2497330E-03)
number of electron 143.9999922 magnetization
augmentation part -0.5767584 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3057
1.3057 1.3057
free energy = -0.207561685773E+03 energy without entropy= -0.207563814450E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 4) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.6547060E-04 (-0.9103559E-04)
number of electron 143.9999922 magnetization
augmentation part -0.5777901 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3484
2.1868 0.9291 0.9291
free energy = -0.207561620303E+03 energy without entropy= -0.207563754779E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 5) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.4696475E-04 (-0.4017096E-04)
number of electron 143.9999922 magnetization
augmentation part -0.5783074 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3229
2.3970 0.9027 0.9959 0.9959
free energy = -0.207561667267E+03 energy without entropy= -0.207563799892E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 6) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) : 0.5593865E-05 (-0.1224741E-04)
number of electron 143.9999922 magnetization
augmentation part -0.5776638 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2995
2.4306 0.9593 0.9593 1.0742 1.0742
free energy = -0.207561661674E+03 energy without entropy= -0.207563793538E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 7) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.3827259E-05 (-0.2754486E-05)
number of electron 143.9999922 magnetization
augmentation part -0.5776638 magnetization
free energy = -0.207561665501E+03 energy without entropy= -0.207563797118E+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 -88.6401 2 -88.6759 3 -88.6491 4 -88.6978 5 -88.4322
6 -88.3214 7 -88.5593 8 -88.5029 9 -88.5535 10 -89.0264
11 -88.6801 12 -89.0459 13 -88.6286 14 -88.6320 15 -88.6558
16 -88.6651 17 -89.1269 18 -89.1135 19 -88.6989 20 -88.5752
21 -89.0352 22 -88.6919 23 -89.0430 24 -76.0470 25 -76.0059
26 -75.8693 27 -75.8922 28 -75.8758 29 -75.8722 30 -76.8854
31 -32.9600 32 -39.2085 33 -39.2430 34 -39.2184 35 -39.2033
36 -40.3020 37 -40.9329 38 -40.0360
E-fermi : 0.5241 XC(G=0): -5.5912 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.4179 2.00000
2 -20.6205 2.00000
3 -20.3355 2.00000
4 -20.2369 2.00000
5 -20.0870 2.00000
6 -20.0840 2.00000
7 -19.5835 2.00000
8 -11.2927 2.00000
9 -10.8239 2.00000
10 -10.3180 2.00000
11 -9.7550 2.00000
12 -9.4256 2.00000
13 -9.2755 2.00000
14 -9.2434 2.00000
15 -8.9480 2.00000
16 -8.8510 2.00000
17 -8.7657 2.00000
18 -8.5632 2.00000
19 -8.1976 2.00000
20 -8.0510 2.00000
21 -8.0452 2.00000
22 -7.8823 2.00000
23 -7.4924 2.00000
24 -7.2003 2.00000
25 -7.0758 2.00000
26 -6.8287 2.00000
27 -6.5169 2.00000
28 -6.3470 2.00000
29 -6.2431 2.00000
30 -5.9356 2.00000
31 -5.6890 2.00000
32 -5.5081 2.00000
33 -5.3588 2.00000
34 -5.2482 2.00000
35 -4.9976 2.00000
36 -4.8780 2.00000
37 -4.7065 2.00000
38 -4.4937 2.00000
39 -4.3292 2.00000
40 -3.9241 2.00000
41 -3.9176 2.00000
42 -3.8910 2.00000
43 -3.8460 2.00000
44 -3.7164 2.00000
45 -3.6077 2.00000
46 -3.5083 2.00000
47 -3.5031 2.00000
48 -3.4899 2.00000
49 -3.3467 2.00000
50 -3.2613 2.00000
51 -3.0138 2.00000
52 -2.9759 2.00000
53 -2.8648 2.00000
54 -2.6610 2.00000
55 -2.5225 2.00000
56 -2.4131 2.00000
57 -2.2242 2.00000
58 -2.1481 2.00000
59 -2.1027 2.00000
60 -1.9920 2.00000
61 -1.6609 2.00000
62 -1.5538 2.00000
63 -1.4661 2.00000
64 -1.4220 2.00000
65 -1.1780 2.00000
66 -1.1574 2.00000
67 -0.8243 2.00000
68 -0.5485 2.00000
69 -0.4174 2.00000
70 -0.3633 2.00000
71 0.0119 2.00176
72 0.3570 1.99707
73 1.3675 -0.00000
74 1.4562 -0.00000
75 1.5658 -0.00000
76 1.7099 -0.00000
77 1.8513 -0.00000
78 1.8931 -0.00000
79 1.9387 -0.00000
80 2.0633 -0.00000
81 2.2231 -0.00000
82 2.4902 -0.00000
83 2.6537 -0.00000
84 2.7240 -0.00000
85 2.9604 -0.00000
86 3.1330 -0.00000
87 3.2546 -0.00000
88 3.2932 -0.00000
89 3.3523 -0.00000
90 3.4507 -0.00000
91 3.4636 -0.00000
92 3.7286 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.4177 2.00000
2 -20.4658 2.00000
3 -20.4578 2.00000
4 -20.3353 2.00000
5 -20.2370 2.00000
6 -19.7344 2.00000
7 -19.7158 2.00000
8 -10.9117 2.00000
9 -10.7021 2.00000
10 -10.5425 2.00000
11 -10.0433 2.00000
12 -9.9355 2.00000
13 -9.6473 2.00000
14 -9.3069 2.00000
15 -9.1358 2.00000
16 -8.5962 2.00000
17 -8.5061 2.00000
18 -8.2778 2.00000
19 -8.2763 2.00000
20 -8.0914 2.00000
21 -7.7797 2.00000
22 -7.4469 2.00000
23 -7.4107 2.00000
24 -7.2440 2.00000
25 -7.0782 2.00000
26 -6.7281 2.00000
27 -6.4412 2.00000
28 -6.4248 2.00000
29 -6.3835 2.00000
30 -6.0146 2.00000
31 -5.8154 2.00000
32 -5.5091 2.00000
33 -5.1867 2.00000
34 -5.0503 2.00000
35 -4.7915 2.00000
36 -4.6156 2.00000
37 -4.3416 2.00000
38 -4.2958 2.00000
39 -4.2807 2.00000
40 -4.1002 2.00000
41 -3.9894 2.00000
42 -3.8007 2.00000
43 -3.7919 2.00000
44 -3.7605 2.00000
45 -3.7145 2.00000
46 -3.6119 2.00000
47 -3.5495 2.00000
48 -3.4511 2.00000
49 -3.2676 2.00000
50 -3.2127 2.00000
51 -2.9809 2.00000
52 -2.9068 2.00000
53 -2.7539 2.00000
54 -2.6850 2.00000
55 -2.6200 2.00000
56 -2.5398 2.00000
57 -2.4223 2.00000
58 -2.2145 2.00000
59 -2.0631 2.00000
60 -2.0503 2.00000
61 -2.0348 2.00000
62 -1.9094 2.00000
63 -1.7881 2.00000
64 -1.6421 2.00000
65 -1.4551 2.00000
66 -1.2559 2.00000
67 -1.2099 2.00000
68 -1.1209 2.00000
69 -1.0642 2.00000
70 -0.7215 2.00000
71 -0.4586 2.00000
72 -0.3049 2.00000
73 1.3339 -0.00000
74 1.5454 -0.00000
75 1.6719 -0.00000
76 1.8873 -0.00000
77 2.0719 -0.00000
78 2.2744 -0.00000
79 2.4020 -0.00000
80 2.7530 -0.00000
81 2.9066 -0.00000
82 2.9091 -0.00000
83 3.1692 -0.00000
84 3.3151 -0.00000
85 3.4355 -0.00000
86 3.4759 -0.00000
87 3.5536 -0.00000
88 3.6439 -0.00000
89 3.7858 -0.00000
90 3.8206 -0.00000
91 4.0283 -0.00000
92 4.2134 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.4175 2.00000
2 -20.5894 2.00000
3 -20.3329 2.00000
4 -20.2369 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
19.053 26.586 0.001 0.001 -0.000 0.002 0.002 -0.000
26.586 37.103 0.001 0.001 -0.000 0.003 0.002 -0.000
0.001 0.001 4.275 -0.000 -0.000 7.972 -0.001 -0.000
0.001 0.001 -0.000 4.275 0.000 -0.001 7.972 0.000
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0.002 0.003 7.972 -0.001 -0.000 14.873 -0.001 -0.000
0.002 0.002 -0.001 7.972 0.000 -0.001 14.873 0.000
-0.000 -0.000 -0.000 0.000 7.971 -0.000 0.000 14.873
total augmentation occupancy for first ion, spin component: 1
5.668 -2.140 0.013 0.032 -0.000 -0.004 -0.009 -0.000
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0.013 -0.020 3.025 0.009 -0.008 -0.681 -0.000 0.003
0.032 -0.034 0.009 2.954 -0.002 0.000 -0.667 0.000
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-0.000 0.000 0.003 0.000 -0.657 -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 54.17790 54.17790 54.17790
Ewald 13368.62258-16039.98024 13269.60291 32.95145 75.61915 -58.66740
Hartree 14802.83490-13541.20490 14652.53686 -13.33391 30.06979 -14.82420
E(xc) -533.92564 -534.95582 -533.29188 0.20663 0.02790 -0.09905
Local -29961.21341 27750.43649-29715.24500 -12.25851 -98.59499 70.57059
n-local 696.72974 694.06914 688.19923 1.89394 1.22649 -3.49095
augment -88.05824 -83.55159 -85.48278 -0.57989 -0.38095 0.41638
Kinetic 1663.64347 1698.19290 1664.83023 -12.03285 -7.10753 7.17805
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.8112950 -2.8161293 -4.6725179 -3.1531453 0.8598690 1.0834220
in kB 4.2830484 -4.2904135 -7.1186483 -4.8038623 1.3100228 1.6506090
external PRESSURE = -2.3753378 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
-----------------------------------------------------------------------------------------------
-.751E-01 0.927E+02 0.305E+01 0.902E-01 -.930E+02 -.336E+01 -.737E-02 0.347E+00 0.304E+00 0.938E-04 -.126E-02 0.277E-04
-.272E+00 0.917E+01 -.536E-01 0.948E-01 -.910E+01 -.616E-01 0.203E+00 0.218E-01 0.148E+00 0.202E-03 -.667E-03 -.121E-05
0.459E+00 0.924E+02 -.303E+01 -.438E+00 -.927E+02 0.334E+01 0.397E-01 0.270E+00 -.325E+00 -.206E-03 -.110E-02 -.113E-03
0.775E+00 0.719E+01 0.695E+00 -.702E+00 -.738E+01 -.528E+00 0.210E-02 0.226E+00 -.157E+00 0.990E-04 -.656E-03 0.248E-03
0.295E+02 -.317E+03 0.311E+02 -.286E+02 0.318E+03 -.290E+02 -.848E+00 -.144E+01 -.191E+01 -.164E-02 0.133E-03 -.529E-03
-.180E+02 -.319E+03 -.383E+02 0.168E+02 0.321E+03 0.360E+02 0.104E+01 -.147E+01 0.221E+01 -.171E-02 -.357E-03 0.657E-03
0.713E+01 -.171E+03 -.933E+01 -.646E+01 0.171E+03 0.865E+01 -.627E+00 0.114E+00 0.695E+00 -.923E-03 0.845E-03 -.646E-03
-.254E+01 -.172E+03 0.116E+02 0.235E+01 0.172E+03 -.986E+01 0.294E+00 -.289E-01 -.181E+01 -.158E-03 0.673E-03 0.241E-04
0.154E+01 -.781E+02 -.136E+01 -.152E+01 0.788E+02 0.102E+01 -.558E-02 -.778E+00 0.418E+00 -.971E-05 0.120E-02 -.207E-03
0.202E+01 0.191E+03 0.505E+02 -.200E+01 -.189E+03 -.521E+02 -.918E-02 -.154E+01 0.158E+01 0.230E-04 -.731E-03 0.361E-03
0.114E+01 -.802E+02 -.652E+00 -.152E+01 0.801E+02 0.633E+00 0.478E+00 0.867E-01 -.292E-01 0.157E-03 0.906E-03 -.339E-03
0.261E+01 0.190E+03 -.505E+02 -.267E+01 -.189E+03 0.521E+02 0.990E-01 -.143E+01 -.165E+01 -.317E-03 -.122E-02 -.692E-03
0.606E+00 0.938E+02 0.184E+01 -.575E+00 -.942E+02 -.233E+01 -.319E-01 0.382E+00 0.451E+00 -.244E-04 -.872E-03 0.268E-03
0.709E+00 0.141E+02 -.646E-01 -.500E+00 -.138E+02 -.943E-01 -.176E+00 -.226E+00 0.184E+00 -.419E-04 -.176E-03 0.595E-05
0.118E-01 0.905E+02 -.255E+01 -.683E-02 -.909E+02 0.289E+01 -.361E-01 0.291E+00 -.337E+00 0.249E-03 -.120E-02 -.520E-04
-.623E+00 0.670E+01 0.169E+01 0.478E+00 -.679E+01 -.127E+01 0.129E+00 0.188E+00 -.416E+00 0.174E-04 -.619E-03 0.129E-03
-.276E+01 -.242E+03 0.230E+02 0.674E+01 0.242E+03 -.235E+02 -.398E+01 0.886E+00 0.372E+00 -.560E-03 -.836E-03 0.129E-02
-.184E+01 -.129E+03 0.603E+02 0.140E+01 0.127E+03 -.602E+02 0.467E+00 0.121E+01 -.222E+00 0.125E-02 -.108E-02 -.212E-02
0.254E+01 -.190E+03 0.836E+01 -.237E+01 0.190E+03 -.690E+01 -.600E-01 0.185E+00 -.149E+01 0.400E-03 0.183E-02 -.669E-04
-.902E+00 -.676E+02 -.148E+01 0.976E+00 0.682E+02 0.103E+01 0.805E-02 -.574E+00 0.492E+00 0.447E-03 0.858E-03 -.813E-04
0.272E+01 0.191E+03 0.511E+02 -.274E+01 -.190E+03 -.525E+02 0.258E-01 -.161E+01 0.142E+01 -.745E-04 -.247E-03 -.440E-03
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0.232E+01 0.187E+03 -.511E+02 -.226E+01 -.186E+03 0.527E+02 -.790E-01 -.129E+01 -.158E+01 0.336E-03 -.674E-03 -.376E-03
-.492E+02 -.435E+03 0.530E+01 0.691E+02 0.466E+03 -.161E+02 -.201E+02 -.309E+02 0.114E+02 0.172E-01 -.229E-02 -.741E-02
-.109E+02 -.631E+03 -.317E+02 0.399E+02 0.652E+03 0.401E+02 -.296E+02 -.205E+02 -.843E+01 -.522E-03 -.103E-01 -.770E-03
-.262E+02 0.620E+03 0.507E+02 0.496E+02 -.642E+03 -.574E+02 -.233E+02 0.214E+02 0.663E+01 -.120E-02 -.368E-03 0.320E-02
-.259E+02 0.616E+03 -.503E+02 0.497E+02 -.637E+03 0.568E+02 -.238E+02 0.206E+02 -.645E+01 -.165E-02 -.632E-03 -.298E-02
-.255E+02 0.621E+03 0.516E+02 0.489E+02 -.642E+03 -.583E+02 -.234E+02 0.216E+02 0.667E+01 -.191E-02 -.611E-02 0.154E-02
-.258E+02 0.612E+03 -.510E+02 0.491E+02 -.633E+03 0.573E+02 -.233E+02 0.207E+02 -.629E+01 -.442E-03 -.176E-02 -.366E-02
-.269E+02 -.656E+03 0.712E+02 0.219E+02 0.670E+03 -.110E+03 0.461E+01 -.141E+02 0.387E+02 -.125E-01 0.189E-01 -.663E-02
0.660E+02 -.222E+03 -.307E+02 -.683E+02 0.219E+03 0.323E+02 0.226E+01 0.301E+01 -.166E+01 -.451E-02 0.735E-04 0.116E-02
0.410E+02 0.107E+03 -.315E+02 -.463E+02 -.107E+03 0.363E+02 0.528E+01 0.641E+00 -.474E+01 0.434E-03 0.243E-03 -.235E-03
0.419E+02 0.108E+03 0.311E+02 -.472E+02 -.108E+03 -.359E+02 0.534E+01 0.789E+00 0.471E+01 0.600E-03 0.239E-03 0.528E-03
0.414E+02 0.106E+03 -.314E+02 -.467E+02 -.106E+03 0.362E+02 0.528E+01 0.616E+00 -.473E+01 -.365E-03 0.157E-04 0.363E-03
0.411E+02 0.106E+03 0.306E+02 -.464E+02 -.106E+03 -.353E+02 0.528E+01 0.725E+00 0.468E+01 0.548E-03 0.175E-03 0.415E-03
0.774E+02 -.115E+03 -.724E+01 -.848E+02 0.117E+03 0.766E+01 0.780E+01 -.175E+01 -.306E+00 0.110E-02 -.114E-02 0.277E-03
-.642E+02 -.124E+03 -.472E+02 0.709E+02 0.126E+03 0.524E+02 -.651E+01 -.217E+01 -.496E+01 0.251E-03 0.316E-03 0.424E-03
0.337E+02 -.425E+02 -.674E+02 -.372E+02 0.411E+02 0.734E+02 0.371E+01 0.166E+01 -.642E+01 -.654E-03 -.127E-02 0.248E-02
-----------------------------------------------------------------------------------------------
0.114E+03 -.167E+02 -.279E+02 -.568E-13 0.725E-12 0.000E+00 -.114E+03 0.167E+02 0.280E+02 -.604E-02 -.749E-02 -.141E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22004 6.25719 1.97038 0.007259 -0.008599 -0.013029
1.21638 8.19090 0.63327 0.025386 0.088988 0.031674
3.11945 6.26577 3.37416 0.060602 -0.037521 -0.012444
3.13406 8.21489 4.69108 0.074111 0.038373 0.008504
1.49664 14.17333 1.52029 0.000876 0.173286 0.194265
2.53927 14.19328 4.15615 -0.082604 0.058665 -0.017581
1.28358 11.99037 0.67460 0.034836 -0.045814 0.011203
3.17034 12.00271 4.73058 0.099401 0.045265 -0.057397
1.21410 10.09647 2.02044 0.011946 -0.048422 0.086364
1.23885 4.27873 0.65955 0.010318 -0.061789 0.003571
3.17273 10.13189 3.30241 0.100227 0.017022 -0.049238
3.15005 4.28501 4.69687 0.032915 -0.039208 -0.015786
5.04279 6.23675 1.99717 -0.002320 0.052208 -0.045547
5.05039 8.14733 0.63055 0.032633 0.047029 0.023930
6.97400 6.28599 3.36062 -0.031481 -0.027109 -0.001562
6.96395 8.21856 4.70032 -0.016097 0.094860 0.006094
0.28337 14.16503 3.56604 0.000407 -0.003554 -0.171751
5.15007 12.04475 0.58461 0.025149 -0.170345 -0.107815
7.07599 12.20798 4.65114 0.116724 -0.160131 -0.034315
5.10219 10.09241 1.93546 0.082039 0.017270 0.040363
5.07061 4.27888 0.65608 0.000139 -0.026620 0.034534
6.97220 10.18603 3.38066 -0.000464 -0.021126 -0.062030
6.99043 4.31148 4.69565 -0.015972 -0.072574 -0.014138
5.22955 13.30226 1.69539 -0.272914 -0.040322 0.657801
7.34490 15.65358 4.03669 -0.552491 0.149011 0.031469
1.31037 2.96912 1.72753 0.037149 -0.005787 -0.040031
3.23424 2.98183 3.61900 0.029796 0.010211 0.038063
5.14959 2.96873 1.72619 0.011468 -0.007653 -0.057061
7.06006 3.01375 3.61202 0.040578 -0.013186 0.033932
4.01590 15.92228 1.94820 -0.423460 -0.114162 -0.323835
3.10319 15.04586 2.41765 0.001955 0.004567 -0.074931
0.55465 2.90960 2.38594 -0.038002 -0.008185 0.035254
2.47430 2.90185 2.96895 -0.034355 -0.003914 -0.035494
4.39228 2.91267 2.38377 -0.020011 -0.044291 0.021064
6.30054 2.94205 2.95843 -0.028402 -0.029701 -0.028939
6.38526 15.83900 4.05645 0.359290 -0.228713 0.106359
4.74524 16.15416 2.53867 0.126262 0.152774 0.181240
4.73713 13.06304 2.52264 0.197108 0.269199 -0.382759
-----------------------------------------------------------------------------------
total drift: 0.023774 0.000670 0.042503
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -207.5616655009 eV
energy without entropy= -207.5637971183 energy(sigma->0) = -207.56237604
d Force = 0.6497081E-02[-0.209E-02, 0.151E-01] d Energy = 0.6345791E-02 0.151E-03
d Force = 0.1876137E+02[ 0.187E+02, 0.188E+02] d Ewald = 0.1876143E+02-0.621E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.6904020E-02 (-0.2477665E+00)
number of electron 143.9999919 magnetization
augmentation part -0.5775543 magnetization
free energy = -0.207568565694E+03 energy without entropy= -0.207570671283E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 2) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.8190286E-02 (-0.9212311E-02)
number of electron 143.9999919 magnetization
augmentation part -0.5777046 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8596
0.8596
free energy = -0.207576755979E+03 energy without entropy= -0.207578864492E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 3) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.2942391E-03 (-0.2656576E-03)
number of electron 143.9999919 magnetization
augmentation part -0.5780419 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2288
1.2288 1.2288
free energy = -0.207576461740E+03 energy without entropy= -0.207578574879E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 4) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.9435653E-04 (-0.6801149E-04)
number of electron 143.9999919 magnetization
augmentation part -0.5789307 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3428
2.1458 0.9865 0.8960
free energy = -0.207576367384E+03 energy without entropy= -0.207578482901E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 5) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.5976155E-04 (-0.4540677E-04)
number of electron 143.9999919 magnetization
augmentation part -0.5791511 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3152
2.2902 0.9211 1.0247 1.0247
free energy = -0.207576427145E+03 energy without entropy= -0.207578543108E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 6) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) : 0.1083742E-04 (-0.1504806E-04)
number of electron 143.9999919 magnetization
augmentation part -0.5789700 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2855
2.4260 1.1320 1.1320 0.8686 0.8686
free energy = -0.207576416308E+03 energy without entropy= -0.207578532075E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.6120617E-05 (-0.5119070E-05)
number of electron 143.9999919 magnetization
augmentation part -0.5789700 magnetization
free energy = -0.207576422429E+03 energy without entropy= -0.207578537873E+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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6 -88.3289 7 -88.5652 8 -88.5133 9 -88.5598 10 -89.0324
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21 -89.0434 22 -88.7002 23 -89.0496 24 -76.0455 25 -75.9867
26 -75.8745 27 -75.8965 28 -75.8828 29 -75.8790 30 -76.8582
31 -32.9520 32 -39.2144 33 -39.2481 34 -39.2231 35 -39.2135
36 -40.3635 37 -40.8039 38 -40.0611
E-fermi : 0.5191 XC(G=0): -5.5879 alpha+bet : -6.0334
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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k-point 4 : 0.5000 0.0000 0.3333
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
19.054 26.588 0.001 0.001 -0.000 0.002 0.002 -0.000
26.588 37.104 0.001 0.001 -0.000 0.003 0.002 -0.000
0.001 0.001 4.276 -0.000 -0.000 7.972 -0.001 -0.000
0.001 0.001 -0.000 4.276 0.000 -0.001 7.972 0.000
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0.002 0.003 7.972 -0.001 -0.000 14.874 -0.001 -0.000
0.002 0.002 -0.001 7.972 0.000 -0.001 14.874 0.000
-0.000 -0.000 -0.000 0.000 7.972 -0.000 0.000 14.873
total augmentation occupancy for first ion, spin component: 1
5.669 -2.141 0.011 0.032 0.000 -0.003 -0.009 -0.000
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0.011 -0.019 3.027 0.011 -0.007 -0.682 -0.001 0.002
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 54.17790 54.17790 54.17790
Ewald 13355.34095-16028.79911 13256.85340 33.19420 72.94976 -60.52149
Hartree 14788.55828-13528.18556 14638.75021 -12.91089 29.16996 -14.83954
E(xc) -533.88472 -534.91349 -533.25316 0.20495 0.03106 -0.10450
Local -29933.31259 27726.02106-29688.81647 -13.06701 -95.22520 71.78145
n-local 696.70428 693.97485 688.25350 1.97406 1.08831 -3.49157
augment -88.08565 -83.54608 -85.48434 -0.58487 -0.36527 0.45544
Kinetic 1663.38137 1698.02724 1664.66840 -12.07359 -6.98577 7.60552
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.8798207 -3.2431887 -4.8505647 -3.2631525 0.6628566 0.8853065
in kB 4.3874483 -4.9410447 -7.3899051 -4.9714598 1.0098716 1.3487772
external PRESSURE = -2.6478338 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 0.105E+03 0.306E+02 -.466E+02 -.106E+03 -.354E+02 0.529E+01 0.723E+00 0.469E+01 0.212E-03 -.960E-04 0.199E-03
0.783E+02 -.115E+03 -.800E+01 -.862E+02 0.116E+03 0.850E+01 0.801E+01 -.175E+01 -.388E+00 0.452E-02 -.174E-02 0.142E-03
-.636E+02 -.123E+03 -.465E+02 0.698E+02 0.126E+03 0.513E+02 -.634E+01 -.211E+01 -.480E+01 0.245E-02 0.537E-03 0.243E-02
0.346E+02 -.422E+02 -.672E+02 -.382E+02 0.408E+02 0.733E+02 0.381E+01 0.170E+01 -.644E+01 0.891E-03 -.345E-03 -.331E-04
-----------------------------------------------------------------------------------------------
0.114E+03 -.169E+02 -.285E+02 -.924E-13 -.206E-12 -.995E-13 -.114E+03 0.169E+02 0.285E+02 -.357E-01 -.130E-01 0.900E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22055 6.25489 1.96981 0.006738 0.007096 -0.013135
1.21833 8.19061 0.63462 0.026274 0.094990 0.017774
3.11983 6.26378 3.37336 0.065184 -0.025422 -0.007498
3.13653 8.21346 4.69005 0.062191 0.054124 0.015567
1.48678 14.17818 1.51903 0.018199 0.130709 0.201042
2.53622 14.19621 4.15723 -0.082713 0.054330 -0.011882
1.28985 11.98891 0.67151 0.037735 0.000668 0.038653
3.17888 12.00778 4.73155 0.094003 0.041679 -0.063277
1.21921 10.09889 2.02062 0.002364 -0.071424 0.088790
1.23898 4.27746 0.65912 0.011858 -0.065797 0.007570
3.17750 10.13512 3.30383 0.099489 0.010123 -0.044281
3.15017 4.28430 4.69718 0.037203 -0.046764 -0.021368
5.04298 6.23611 1.99641 -0.001716 0.040422 -0.048208
5.05127 8.14914 0.63243 0.037436 0.031829 0.003046
6.97435 6.28266 3.35971 -0.030328 -0.008753 0.010800
6.96462 8.21627 4.70029 -0.006306 0.108682 0.000731
0.28047 14.15936 3.56971 -0.025045 0.121669 -0.180725
5.16044 12.04969 0.58462 -0.010763 -0.147945 -0.074340
7.08291 12.20453 4.64913 0.097614 -0.170053 -0.007372
5.10428 10.09674 1.93248 0.076651 -0.001370 0.049422
5.07085 4.27586 0.65628 -0.001094 -0.020640 0.037113
6.97365 10.18532 3.37737 0.008618 -0.048648 -0.052782
6.99068 4.30954 4.69585 -0.018857 -0.078929 -0.020858
5.23257 13.30325 1.70292 -0.214023 -0.041068 0.526278
7.33644 15.65169 4.03526 -0.191517 -0.003866 0.000068
1.31045 2.96861 1.72810 0.043439 -0.003128 -0.050922
3.23410 2.98170 3.61844 0.036373 0.011594 0.045517
5.14918 2.96474 1.72560 0.011491 0.008311 -0.059324
7.06040 3.01244 3.61112 0.046000 -0.009391 0.045987
4.00476 15.92935 1.94180 -0.239038 -0.122952 -0.029418
3.09215 15.05133 2.42044 0.119030 0.106563 -0.168425
0.55452 2.90956 2.38602 -0.044470 -0.010566 0.042087
2.47419 2.90182 2.96863 -0.040019 -0.004475 -0.039946
4.39246 2.91053 2.38409 -0.021984 -0.046185 0.021305
6.30057 2.94109 2.95837 -0.034980 -0.034247 -0.035592
6.38273 15.83063 4.06451 0.032845 -0.169644 0.115120
4.74126 16.16263 2.53563 -0.154452 0.060541 -0.043526
4.73360 13.06130 2.52247 0.146568 0.247935 -0.293990
-----------------------------------------------------------------------------------
total drift: 0.032101 -0.019306 0.034058
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -207.5764224285 eV
energy without entropy= -207.5785378732 energy(sigma->0) = -207.57712758
d Force = 0.1472341E-01[ 0.101E-01, 0.193E-01] d Energy = 0.1475693E-01-0.335E-04
d Force = 0.1485005E+02[ 0.149E+02, 0.148E+02] d Ewald = 0.1485001E+02 0.375E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.014757 1 .order -0.014723 -0.019320 -0.010126
(g-gl).g = 0.103E+00 g.g = 0.958E-01 gl.gl = 0.850E-01
g(Force) = 0.958E-01 g(Stress)= 0.000E+00 ortho =-0.609E-02
gamma = 1.21411
trial = 0.21861
opt step = 0.45938 (harmonic = 0.45938) maximal distance =0.02179794
next E = -207.581965 (d E = -0.02030)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.3764013E-02 (-0.3002189E+00)
number of electron 143.9999925 magnetization
augmentation part -0.5787835 magnetization
free energy = -0.207572652295E+03 energy without entropy= -0.207574741305E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 2) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.9969180E-02 (-0.1117780E-01)
number of electron 143.9999925 magnetization
augmentation part -0.5789471 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8597
0.8597
free energy = -0.207582621475E+03 energy without entropy= -0.207584713328E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 3) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) : 0.3577610E-03 (-0.3160011E-03)
number of electron 143.9999925 magnetization
augmentation part -0.5792963 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2321
1.2321 1.2321
free energy = -0.207582263714E+03 energy without entropy= -0.207584360306E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 4) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.1167055E-03 (-0.8196349E-04)
number of electron 143.9999925 magnetization
augmentation part -0.5803803 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3437
2.1432 0.9736 0.9144
free energy = -0.207582147009E+03 energy without entropy= -0.207584246057E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 5) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.6988507E-04 (-0.5301070E-04)
number of electron 143.9999925 magnetization
augmentation part -0.5806126 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3177
2.2941 0.9191 1.0288 1.0288
free energy = -0.207582216894E+03 energy without entropy= -0.207584316253E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 6) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.1095841E-04 (-0.1727245E-04)
number of electron 143.9999925 magnetization
augmentation part -0.5803824 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2900
2.4313 1.1353 1.1353 0.8741 0.8741
free energy = -0.207582205936E+03 energy without entropy= -0.207584305154E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.6847975E-05 (-0.5622106E-05)
number of electron 143.9999925 magnetization
augmentation part -0.5803824 magnetization
free energy = -0.207582212784E+03 energy without entropy= -0.207584311683E+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 -88.6539 2 -88.6902 3 -88.6628 4 -88.7123 5 -88.4366
6 -88.3371 7 -88.5715 8 -88.5246 9 -88.5668 10 -89.0389
11 -88.6993 12 -89.0579 13 -88.6444 14 -88.6452 15 -88.6692
16 -88.6807 17 -89.1300 18 -89.1356 19 -88.7065 20 -88.5889
21 -89.0524 22 -88.7092 23 -89.0569 24 -76.0462 25 -75.9686
26 -75.8797 27 -75.9007 28 -75.8898 29 -75.8857 30 -76.8255
31 -32.9433 32 -39.2207 33 -39.2535 34 -39.2281 35 -39.2246
36 -40.4344 37 -40.6668 38 -40.0893
E-fermi : 0.5137 XC(G=0): -5.5881 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.2500 2.00000
2 -20.6343 2.00000
3 -20.3503 2.00000
4 -20.2547 2.00000
5 -20.1002 2.00000
6 -20.0963 2.00000
7 -19.5951 2.00000
8 -11.2990 2.00000
9 -10.8331 2.00000
10 -10.3115 2.00000
11 -9.6962 2.00000
12 -9.3607 2.00000
13 -9.2831 2.00000
14 -9.2446 2.00000
15 -8.9597 2.00000
16 -8.8597 2.00000
17 -8.7756 2.00000
18 -8.5639 2.00000
19 -8.2070 2.00000
20 -8.0613 2.00000
21 -8.0551 2.00000
22 -7.8930 2.00000
23 -7.5040 2.00000
24 -7.2105 2.00000
25 -7.0842 2.00000
26 -6.8376 2.00000
27 -6.5294 2.00000
28 -6.3531 2.00000
29 -6.2574 2.00000
30 -5.9462 2.00000
31 -5.6907 2.00000
32 -5.5131 2.00000
33 -5.3622 2.00000
34 -5.2461 2.00000
35 -4.9967 2.00000
36 -4.8478 2.00000
37 -4.6753 2.00000
38 -4.5025 2.00000
39 -4.3208 2.00000
40 -3.9369 2.00000
41 -3.9277 2.00000
42 -3.8845 2.00000
43 -3.8271 2.00000
44 -3.7179 2.00000
45 -3.6162 2.00000
46 -3.5198 2.00000
47 -3.5091 2.00000
48 -3.4961 2.00000
49 -3.3260 2.00000
50 -3.2658 2.00000
51 -3.0138 2.00000
52 -2.9825 2.00000
53 -2.8732 2.00000
54 -2.6713 2.00000
55 -2.5321 2.00000
56 -2.4273 2.00000
57 -2.2274 2.00000
58 -2.1644 2.00000
59 -2.1097 2.00000
60 -2.0027 2.00000
61 -1.6700 2.00000
62 -1.5681 2.00000
63 -1.4839 2.00000
64 -1.4330 2.00000
65 -1.1939 2.00000
66 -1.1731 2.00000
67 -0.8383 2.00000
68 -0.5584 2.00000
69 -0.4326 2.00000
70 -0.3756 2.00000
71 -0.0087 2.00138
72 0.3464 1.99761
73 1.3600 -0.00000
74 1.4382 -0.00000
75 1.5549 -0.00000
76 1.6962 -0.00000
77 1.8418 -0.00000
78 1.8801 -0.00000
79 1.9256 -0.00000
80 2.0496 -0.00000
81 2.2015 -0.00000
82 2.4760 -0.00000
83 2.6345 -0.00000
84 2.7264 -0.00000
85 2.9491 -0.00000
86 3.1310 -0.00000
87 3.2436 -0.00000
88 3.2857 -0.00000
89 3.3385 -0.00000
90 3.4371 -0.00000
91 3.4581 -0.00000
92 3.7126 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.2497 2.00000
2 -20.4787 2.00000
3 -20.4720 2.00000
4 -20.3500 2.00000
5 -20.2548 2.00000
6 -19.7446 2.00000
7 -19.7293 2.00000
8 -10.9172 2.00000
9 -10.7097 2.00000
10 -10.5450 2.00000
11 -10.0593 2.00000
12 -9.9184 2.00000
13 -9.5271 2.00000
14 -9.3182 2.00000
15 -9.1438 2.00000
16 -8.6039 2.00000
17 -8.5054 2.00000
18 -8.2926 2.00000
19 -8.2861 2.00000
20 -8.1017 2.00000
21 -7.7834 2.00000
22 -7.4516 2.00000
23 -7.4185 2.00000
24 -7.2518 2.00000
25 -7.0884 2.00000
26 -6.7399 2.00000
27 -6.4567 2.00000
28 -6.4365 2.00000
29 -6.3972 2.00000
30 -6.0156 2.00000
31 -5.8279 2.00000
32 -5.4991 2.00000
33 -5.1865 2.00000
34 -5.0407 2.00000
35 -4.7477 2.00000
36 -4.6004 2.00000
37 -4.3318 2.00000
38 -4.3062 2.00000
39 -4.2867 2.00000
40 -4.1032 2.00000
41 -3.9904 2.00000
42 -3.8112 2.00000
43 -3.7998 2.00000
44 -3.7607 2.00000
45 -3.7018 2.00000
46 -3.6090 2.00000
47 -3.5445 2.00000
48 -3.4470 2.00000
49 -3.2784 2.00000
50 -3.2217 2.00000
51 -2.9845 2.00000
52 -2.9215 2.00000
53 -2.7660 2.00000
54 -2.6932 2.00000
55 -2.6338 2.00000
56 -2.5519 2.00000
57 -2.4326 2.00000
58 -2.2248 2.00000
59 -2.0765 2.00000
60 -2.0626 2.00000
61 -2.0437 2.00000
62 -1.9216 2.00000
63 -1.7953 2.00000
64 -1.6596 2.00000
65 -1.4662 2.00000
66 -1.2706 2.00000
67 -1.2204 2.00000
68 -1.1349 2.00000
69 -1.0783 2.00000
70 -0.7356 2.00000
71 -0.4691 2.00000
72 -0.3176 2.00000
73 1.3289 -0.00000
74 1.5281 -0.00000
75 1.6482 -0.00000
76 1.8638 -0.00000
77 2.0596 -0.00000
78 2.2686 -0.00000
79 2.3814 -0.00000
80 2.7526 -0.00000
81 2.8948 -0.00000
82 2.8982 -0.00000
83 3.1702 -0.00000
84 3.3034 -0.00000
85 3.4258 -0.00000
86 3.4716 -0.00000
87 3.5453 -0.00000
88 3.6318 -0.00000
89 3.7719 -0.00000
90 3.8024 -0.00000
91 4.0136 -0.00000
92 4.2020 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.2496 2.00000
2 -20.6033 2.00000
3 -20.3476 2.00000
4 -20.2548 2.00000
5 -20.0983 2.00000
6 -20.0944 2.00000
7 -19.6379 2.00000
8 -10.8485 2.00000
9 -10.4720 2.00000
10 -10.0183 2.00000
11 -9.6961 2.00000
12 -9.4201 2.00000
13 -9.3351 2.00000
14 -9.2346 2.00000
15 -9.1767 2.00000
16 -9.1594 2.00000
17 -8.9330 2.00000
18 -8.8181 2.00000
19 -8.5243 2.00000
20 -8.2720 2.00000
21 -8.2415 2.00000
22 -7.9610 2.00000
23 -7.6781 2.00000
24 -7.2616 2.00000
25 -7.1894 2.00000
26 -6.9148 2.00000
27 -6.5265 2.00000
28 -6.3531 2.00000
29 -6.1045 2.00000
30 -5.8249 2.00000
31 -5.7840 2.00000
32 -5.7212 2.00000
33 -5.6633 2.00000
34 -5.3388 2.00000
35 -5.0730 2.00000
36 -4.9601 2.00000
37 -4.6628 2.00000
38 -4.5910 2.00000
39 -4.4783 2.00000
40 -4.4665 2.00000
41 -4.1914 2.00000
42 -4.0794 2.00000
43 -3.8405 2.00000
44 -3.7317 2.00000
45 -3.6492 2.00000
46 -3.5711 2.00000
47 -3.4820 2.00000
48 -3.3958 2.00000
49 -3.3709 2.00000
50 -3.0861 2.00000
51 -2.7568 2.00000
52 -2.6671 2.00000
53 -2.6228 2.00000
54 -2.5106 2.00000
55 -2.3359 2.00000
56 -2.0958 2.00000
57 -1.9226 2.00000
58 -1.7869 2.00000
59 -1.6838 2.00000
60 -1.6476 2.00000
61 -1.5686 2.00000
62 -1.3275 2.00000
63 -1.2268 2.00000
64 -1.1124 2.00000
65 -0.9765 2.00000
66 -0.8361 2.00000
67 -0.7032 2.00000
68 -0.6430 2.00000
69 -0.5585 2.00000
70 -0.3221 2.00000
71 -0.2496 2.00000
72 -0.1106 2.00009
73 1.5135 -0.00000
74 1.5854 -0.00000
75 2.0978 -0.00000
76 2.1662 -0.00000
77 2.2734 -0.00000
78 2.3358 -0.00000
79 2.4551 -0.00000
80 2.4986 -0.00000
81 2.6134 -0.00000
82 2.7091 -0.00000
83 2.7601 -0.00000
84 2.9637 -0.00000
85 3.0930 -0.00000
86 3.2570 -0.00000
87 3.3363 -0.00000
88 3.4513 -0.00000
89 3.5104 -0.00000
90 3.7634 -0.00000
91 3.8684 -0.00000
92 3.9249 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.2492 2.00000
2 -20.4548 2.00000
3 -20.4482 2.00000
4 -20.3473 2.00000
5 -20.2548 2.00000
6 -19.7721 2.00000
7 -19.7569 2.00000
8 -10.5030 2.00000
9 -10.2855 2.00000
10 -10.1691 2.00000
11 -9.7895 2.00000
12 -9.7226 2.00000
13 -9.5251 2.00000
14 -9.3573 2.00000
15 -9.1973 2.00000
16 -8.9838 2.00000
17 -8.9716 2.00000
18 -8.9223 2.00000
19 -8.8686 2.00000
20 -8.3606 2.00000
21 -8.3550 2.00000
22 -8.1216 2.00000
23 -7.5987 2.00000
24 -7.1859 2.00000
25 -7.1667 2.00000
26 -6.7474 2.00000
27 -6.2776 2.00000
28 -5.9509 2.00000
29 -5.7468 2.00000
30 -5.6680 2.00000
31 -5.4752 2.00000
32 -5.3731 2.00000
33 -5.3428 2.00000
34 -5.0860 2.00000
35 -4.9317 2.00000
36 -4.8010 2.00000
37 -4.5910 2.00000
38 -4.4312 2.00000
39 -4.3495 2.00000
40 -4.1962 2.00000
41 -4.0994 2.00000
42 -4.0516 2.00000
43 -4.0045 2.00000
44 -3.9256 2.00000
45 -3.8159 2.00000
46 -3.6513 2.00000
47 -3.4405 2.00000
48 -3.3543 2.00000
49 -3.3213 2.00000
50 -3.1648 2.00000
51 -3.1203 2.00000
52 -3.0484 2.00000
53 -2.8871 2.00000
54 -2.7505 2.00000
55 -2.7268 2.00000
56 -2.5335 2.00000
57 -2.3102 2.00000
58 -2.1469 2.00000
59 -2.0956 2.00000
60 -1.9247 2.00000
61 -1.7416 2.00000
62 -1.5802 2.00000
63 -1.5343 2.00000
64 -1.4211 2.00000
65 -1.2700 2.00000
66 -1.0456 2.00000
67 -0.9795 2.00000
68 -0.8633 2.00000
69 -0.6508 2.00000
70 -0.5038 2.00000
71 -0.2628 2.00000
72 -0.0573 2.00041
73 1.6727 -0.00000
74 2.1876 -0.00000
75 2.3273 -0.00000
76 2.4821 -0.00000
77 2.5466 -0.00000
78 2.6331 -0.00000
79 2.7021 -0.00000
80 2.8439 -0.00000
81 3.0003 -0.00000
82 3.0966 -0.00000
83 3.2106 -0.00000
84 3.4215 -0.00000
85 3.4523 -0.00000
86 3.6158 -0.00000
87 3.6794 -0.00000
88 3.8610 -0.00000
89 3.9696 -0.00000
90 4.0091 -0.00000
91 4.1623 -0.00000
92 4.1972 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.055 26.589 0.001 0.001 -0.000 0.002 0.002 -0.000
26.589 37.106 0.001 0.001 -0.000 0.003 0.002 -0.000
0.001 0.001 4.276 -0.000 -0.000 7.972 -0.001 -0.000
0.001 0.001 -0.000 4.276 0.000 -0.001 7.972 0.000
-0.000 -0.000 -0.000 0.000 4.276 -0.000 0.000 7.972
0.002 0.003 7.972 -0.001 -0.000 14.874 -0.001 -0.000
0.002 0.002 -0.001 7.972 0.000 -0.001 14.874 0.000
-0.000 -0.000 -0.000 0.000 7.972 -0.000 0.000 14.874
total augmentation occupancy for first ion, spin component: 1
5.671 -2.142 0.008 0.033 0.001 -0.002 -0.009 -0.001
-2.142 0.922 -0.018 -0.035 -0.000 0.004 0.008 0.000
0.008 -0.018 3.029 0.013 -0.006 -0.683 -0.001 0.002
0.033 -0.035 0.013 2.954 -0.002 -0.001 -0.667 0.000
0.001 -0.000 -0.006 -0.002 2.947 0.002 0.000 -0.658
-0.002 0.004 -0.683 -0.001 0.002 0.162 -0.000 -0.001
-0.009 0.008 -0.001 -0.667 0.000 -0.000 0.159 0.000
-0.001 0.000 0.002 0.000 -0.658 -0.001 0.000 0.156
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 54.17790 54.17790 54.17790
Ewald 13340.70331-16016.48994 13242.82400 33.52962 70.04690 -62.53933
Hartree 14772.81635-13513.83829 14623.57596 -12.42204 28.20139 -14.84953
E(xc) -533.83881 -534.86589 -533.20952 0.20300 0.03471 -0.11052
Local -29902.53756 27699.13412-29659.72136 -14.03265 -91.56971 73.08814
n-local 696.64022 693.86925 688.28808 2.07982 0.92912 -3.49614
augment -88.11673 -83.53994 -85.48667 -0.59086 -0.34822 0.49767
Kinetic 1663.09867 1697.84662 1664.48753 -12.12020 -6.85133 8.07391
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.9433606 -3.7061613 -5.0640874 -3.3533116 0.4428719 0.6642044
in kB 4.4842522 -5.6463901 -7.7152100 -5.1088185 0.6747217 1.0119249
external PRESSURE = -2.9591160 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
-----------------------------------------------------------------------------------------------
-.171E-01 0.922E+02 0.307E+01 0.358E-01 -.925E+02 -.340E+01 -.128E-01 0.390E+00 0.313E+00 0.136E-03 -.122E-02 0.464E-05
-.240E+00 0.895E+01 -.304E-01 0.737E-01 -.890E+01 -.101E+00 0.193E+00 0.449E-01 0.131E+00 0.188E-03 -.129E-03 0.198E-03
0.436E+00 0.920E+02 -.309E+01 -.403E+00 -.923E+02 0.339E+01 0.375E-01 0.301E+00 -.304E+00 0.588E-05 -.113E-02 -.182E-03
0.938E+00 0.714E+01 0.944E+00 -.849E+00 -.735E+01 -.718E+00 -.380E-01 0.279E+00 -.203E+00 0.348E-03 -.218E-03 0.275E-03
0.291E+02 -.317E+03 0.312E+02 -.282E+02 0.318E+03 -.290E+02 -.860E+00 -.156E+01 -.201E+01 -.186E-02 -.183E-03 0.158E-04
-.185E+02 -.319E+03 -.382E+02 0.173E+02 0.321E+03 0.359E+02 0.107E+01 -.152E+01 0.229E+01 -.200E-02 -.867E-03 0.340E-03
0.635E+01 -.170E+03 -.947E+01 -.573E+01 0.170E+03 0.880E+01 -.581E+00 0.234E+00 0.733E+00 -.982E-03 0.623E-03 -.436E-03
-.289E+01 -.173E+03 0.114E+02 0.267E+01 0.173E+03 -.969E+01 0.304E+00 -.892E-02 -.182E+01 0.178E-03 0.515E-03 -.282E-03
0.135E+01 -.778E+02 -.151E+01 -.133E+01 0.785E+02 0.115E+01 -.266E-01 -.850E+00 0.461E+00 -.121E-03 0.125E-02 -.211E-03
0.204E+01 0.191E+03 0.507E+02 -.202E+01 -.189E+03 -.523E+02 -.764E-02 -.156E+01 0.157E+01 0.839E-04 -.105E-02 0.614E-04
0.128E+01 -.800E+02 -.102E+01 -.165E+01 0.800E+02 0.947E+00 0.463E+00 0.576E-01 0.323E-01 0.387E-03 0.113E-02 -.410E-03
0.245E+01 0.190E+03 -.506E+02 -.252E+01 -.188E+03 0.522E+02 0.109E+00 -.143E+01 -.165E+01 -.184E-03 -.171E-02 -.579E-03
0.563E+00 0.936E+02 0.205E+01 -.537E+00 -.939E+02 -.250E+01 -.232E-01 0.354E+00 0.407E+00 -.862E-04 -.690E-03 0.207E-03
0.692E+00 0.139E+02 -.195E+00 -.493E+00 -.136E+02 -.184E-01 -.156E+00 -.264E+00 0.195E+00 -.209E-04 0.204E-03 0.648E-04
0.722E-01 0.902E+02 -.263E+01 -.766E-01 -.906E+02 0.296E+01 -.258E-01 0.343E+00 -.302E+00 0.784E-04 -.114E-02 -.145E-03
-.762E+00 0.684E+01 0.184E+01 0.601E+00 -.695E+01 -.138E+01 0.168E+00 0.238E+00 -.457E+00 -.213E-03 -.517E-04 0.162E-03
-.317E+01 -.243E+03 0.220E+02 0.718E+01 0.242E+03 -.226E+02 -.407E+01 0.134E+01 0.393E+00 -.163E-02 0.121E-02 0.143E-02
-.238E+01 -.130E+03 0.605E+02 0.192E+01 0.129E+03 -.605E+02 0.398E+00 0.138E+01 -.108E+00 0.889E-03 -.238E-03 -.120E-03
0.273E+01 -.189E+03 0.789E+01 -.248E+01 0.188E+03 -.649E+01 -.162E+00 0.424E-01 -.138E+01 0.378E-03 0.156E-02 -.462E-03
-.533E+00 -.675E+02 -.124E+01 0.639E+00 0.681E+02 0.828E+00 -.336E-01 -.605E+00 0.481E+00 0.481E-03 0.126E-02 -.502E-04
0.261E+01 0.191E+03 0.509E+02 -.264E+01 -.189E+03 -.524E+02 0.316E-01 -.159E+01 0.147E+01 -.185E-03 -.238E-03 -.101E-02
-.124E+01 -.837E+02 -.504E+01 0.152E+01 0.832E+02 0.417E+01 -.259E+00 0.445E+00 0.832E+00 -.200E-03 0.181E-02 -.325E-03
0.247E+01 0.187E+03 -.512E+02 -.241E+01 -.186E+03 0.528E+02 -.861E-01 -.132E+01 -.158E+01 0.250E-03 -.942E-03 -.306E-04
-.483E+02 -.436E+03 0.485E+01 0.685E+02 0.467E+03 -.154E+02 -.204E+02 -.310E+02 0.109E+02 0.619E-02 -.208E-02 0.165E-01
-.122E+02 -.630E+03 -.300E+02 0.425E+02 0.651E+03 0.371E+02 -.300E+02 -.207E+02 -.719E+01 -.148E-01 -.472E-02 0.685E-03
-.263E+02 0.619E+03 0.509E+02 0.497E+02 -.641E+03 -.575E+02 -.233E+02 0.214E+02 0.656E+01 -.715E-04 -.163E-02 0.141E-02
-.260E+02 0.615E+03 -.504E+02 0.498E+02 -.636E+03 0.569E+02 -.238E+02 0.206E+02 -.642E+01 -.520E-03 -.148E-02 -.116E-02
-.254E+02 0.621E+03 0.517E+02 0.488E+02 -.643E+03 -.586E+02 -.233E+02 0.218E+02 0.676E+01 -.152E-02 -.681E-02 -.432E-03
-.257E+02 0.611E+03 -.511E+02 0.490E+02 -.632E+03 0.574E+02 -.233E+02 0.207E+02 -.625E+01 0.603E-03 -.298E-02 -.174E-02
-.271E+02 -.654E+03 0.707E+02 0.224E+02 0.668E+03 -.109E+03 0.463E+01 -.141E+02 0.386E+02 -.260E-01 0.732E-02 -.104E-01
0.639E+02 -.223E+03 -.313E+02 -.660E+02 0.220E+03 0.327E+02 0.229E+01 0.310E+01 -.175E+01 -.659E-02 -.293E-02 0.192E-02
0.411E+02 0.106E+03 -.315E+02 -.464E+02 -.107E+03 0.362E+02 0.529E+01 0.636E+00 -.474E+01 0.125E-03 -.843E-04 0.180E-05
0.419E+02 0.107E+03 0.311E+02 -.472E+02 -.108E+03 -.358E+02 0.534E+01 0.788E+00 0.471E+01 0.462E-03 -.628E-04 0.444E-03
0.413E+02 0.105E+03 -.316E+02 -.466E+02 -.106E+03 0.363E+02 0.527E+01 0.589E+00 -.474E+01 -.967E-03 -.314E-03 0.826E-03
0.413E+02 0.105E+03 0.306E+02 -.467E+02 -.106E+03 -.354E+02 0.530E+01 0.721E+00 0.469E+01 0.256E-03 -.169E-03 0.242E-03
0.793E+02 -.114E+03 -.887E+01 -.878E+02 0.116E+03 0.948E+01 0.823E+01 -.175E+01 -.485E+00 0.489E-02 -.189E-02 0.104E-03
-.629E+02 -.123E+03 -.458E+02 0.687E+02 0.125E+03 0.501E+02 -.616E+01 -.204E+01 -.464E+01 0.252E-02 0.513E-03 0.252E-02
0.355E+02 -.419E+02 -.669E+02 -.393E+02 0.404E+02 0.731E+02 0.391E+01 0.175E+01 -.645E+01 0.903E-03 -.415E-03 0.439E-04
-----------------------------------------------------------------------------------------------
0.114E+03 -.173E+02 -.291E+02 -.114E-12 -.433E-12 0.000E+00 -.114E+03 0.173E+02 0.291E+02 -.386E-01 -.180E-01 0.951E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22110 6.25236 1.96918 0.005810 0.021906 -0.010523
1.22047 8.19030 0.63610 0.027294 0.100269 -0.000917
3.12024 6.26160 3.37247 0.070651 -0.016407 -0.003349
3.13927 8.21188 4.68892 0.051015 0.071750 0.022470
1.47593 14.18354 1.51765 0.028612 0.082589 0.207173
2.53286 14.19944 4.15841 -0.087553 0.050964 -0.007476
1.29674 11.98730 0.66812 0.041746 0.055492 0.068700
3.18829 12.01337 4.73262 0.087366 0.041084 -0.075443
1.22483 10.10156 2.02082 -0.009069 -0.093987 0.095169
1.23912 4.27607 0.65865 0.014754 -0.074288 0.009781
3.18276 10.13868 3.30540 0.093478 -0.002539 -0.042636
3.15029 4.28352 4.69751 0.043200 -0.055050 -0.026971
5.04318 6.23541 1.99558 0.002250 0.029340 -0.047765
5.05225 8.15113 0.63449 0.042595 0.015828 -0.020379
6.97473 6.27899 3.35871 -0.030280 0.011502 0.027635
6.96536 8.21375 4.70026 0.006200 0.125971 -0.002915
0.27729 14.15312 3.57375 -0.055345 0.262610 -0.183201
5.17187 12.05513 0.58464 -0.061310 -0.115316 -0.035865
7.09054 12.20072 4.64692 0.089557 -0.189413 0.020845
5.10658 10.10150 1.92919 0.073219 -0.017092 0.062708
5.07110 4.27254 0.65651 0.000575 -0.012873 0.036096
6.97525 10.18453 3.37375 0.018471 -0.073876 -0.037538
6.99096 4.30739 4.69607 -0.022661 -0.082252 -0.027806
5.23590 13.30435 1.71122 -0.149480 -0.044812 0.385403
7.32712 15.64961 4.03369 0.213446 -0.170258 -0.041737
1.31055 2.96805 1.72873 0.051869 -0.001189 -0.064007
3.23395 2.98156 3.61783 0.044758 0.011972 0.053382
5.14872 2.96035 1.72495 0.012461 0.023753 -0.062997
7.06078 3.01099 3.61013 0.053040 -0.006400 0.059445
3.99249 15.93714 1.93475 -0.051174 -0.138802 0.276567
3.07998 15.05735 2.42351 0.243278 0.217973 -0.269447
0.55438 2.90950 2.38610 -0.051022 -0.014164 0.049203
2.47406 2.90180 2.96827 -0.045655 -0.006085 -0.045740
4.39265 2.90817 2.38443 -0.023688 -0.049271 0.021191
6.30061 2.94003 2.95831 -0.041719 -0.040229 -0.043851
6.37995 15.82141 4.07340 -0.335658 -0.107355 0.132088
4.73687 16.17195 2.53228 -0.443888 -0.035348 -0.274496
4.72971 13.05939 2.52228 0.092858 0.224006 -0.202799
-----------------------------------------------------------------------------------
total drift: 0.007796 -0.002754 0.049602
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -207.5822127836 eV
energy without entropy= -207.5843116827 energy(sigma->0) = -207.58291242
d Force = 0.5807449E-02[ 0.462E-03, 0.112E-01] d Energy = 0.5790355E-02 0.171E-04
d Force = 0.1635791E+02[ 0.164E+02, 0.164E+02] d Ewald = 0.1635786E+02 0.512E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1035183E-01 (-0.1344516E+00)
number of electron 143.9999929 magnetization
augmentation part -0.5796267 magnetization
free energy = -0.207592557770E+03 energy without entropy= -0.207594652369E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 2) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.4463441E-02 (-0.5032127E-02)
number of electron 143.9999929 magnetization
augmentation part -0.5770977 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8683
0.8683
free energy = -0.207597021211E+03 energy without entropy= -0.207599116568E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 3) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.3040922E-03 (-0.1383989E-03)
number of electron 143.9999929 magnetization
augmentation part -0.5770143 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2812
1.2812 1.2812
free energy = -0.207596717119E+03 energy without entropy= -0.207598815469E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 4) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.5305419E-04 (-0.7335559E-04)
number of electron 143.9999929 magnetization
augmentation part -0.5781722 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2729
1.8613 0.9787 0.9787
free energy = -0.207596664065E+03 energy without entropy= -0.207598762950E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 5) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.1338620E-04 (-0.1949511E-04)
number of electron 143.9999929 magnetization
augmentation part -0.5780322 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3190
2.2993 0.8866 1.0451 1.0451
free energy = -0.207596677451E+03 energy without entropy= -0.207598775664E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 6) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.6064411E-05 (-0.5967051E-05)
number of electron 143.9999929 magnetization
augmentation part -0.5780322 magnetization
free energy = -0.207596683515E+03 energy without entropy= -0.207598781767E+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 -88.6487 2 -88.6858 3 -88.6579 4 -88.7075 5 -88.4264
6 -88.3289 7 -88.5661 8 -88.5222 9 -88.5618 10 -89.0332
11 -88.6963 12 -89.0519 13 -88.6399 14 -88.6398 15 -88.6642
16 -88.6762 17 -89.1187 18 -89.1384 19 -88.7012 20 -88.5848
21 -89.0485 22 -88.7047 23 -89.0521 24 -76.0308 25 -75.9786
26 -75.8827 27 -75.9026 28 -75.8941 29 -75.8918 30 -76.8486
31 -32.9386 32 -39.2052 33 -39.2389 34 -39.2204 35 -39.2148
36 -40.4040 37 -40.7172 38 -40.1921
E-fermi : 0.5192 XC(G=0): -5.5887 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3018 2.00000
2 -20.6341 2.00000
3 -20.3731 2.00000
4 -20.2560 2.00000
5 -20.1005 2.00000
6 -20.0963 2.00000
7 -19.5959 2.00000
8 -11.2919 2.00000
9 -10.8255 2.00000
10 -10.3100 2.00000
11 -9.7108 2.00000
12 -9.3866 2.00000
13 -9.2769 2.00000
14 -9.2417 2.00000
15 -8.9612 2.00000
16 -8.8595 2.00000
17 -8.7740 2.00000
18 -8.5619 2.00000
19 -8.2048 2.00000
20 -8.0580 2.00000
21 -8.0521 2.00000
22 -7.8892 2.00000
23 -7.5037 2.00000
24 -7.2068 2.00000
25 -7.0761 2.00000
26 -6.8321 2.00000
27 -6.5268 2.00000
28 -6.3471 2.00000
29 -6.2541 2.00000
30 -5.9435 2.00000
31 -5.6926 2.00000
32 -5.5126 2.00000
33 -5.3618 2.00000
34 -5.2490 2.00000
35 -4.9941 2.00000
36 -4.8548 2.00000
37 -4.6818 2.00000
38 -4.5053 2.00000
39 -4.3241 2.00000
40 -3.9391 2.00000
41 -3.9298 2.00000
42 -3.8873 2.00000
43 -3.8354 2.00000
44 -3.7095 2.00000
45 -3.6203 2.00000
46 -3.5201 2.00000
47 -3.5071 2.00000
48 -3.4950 2.00000
49 -3.3314 2.00000
50 -3.2593 2.00000
51 -3.0067 2.00000
52 -2.9766 2.00000
53 -2.8719 2.00000
54 -2.6674 2.00000
55 -2.5261 2.00000
56 -2.4223 2.00000
57 -2.2189 2.00000
58 -2.1583 2.00000
59 -2.1036 2.00000
60 -1.9977 2.00000
61 -1.6642 2.00000
62 -1.5605 2.00000
63 -1.4798 2.00000
64 -1.4278 2.00000
65 -1.1890 2.00000
66 -1.1684 2.00000
67 -0.8322 2.00000
68 -0.5488 2.00000
69 -0.4295 2.00000
70 -0.3695 2.00000
71 -0.0062 2.00129
72 0.3518 1.99763
73 1.3674 -0.00000
74 1.4454 -0.00000
75 1.5616 -0.00000
76 1.7034 -0.00000
77 1.8475 -0.00000
78 1.8871 -0.00000
79 1.9320 -0.00000
80 2.0531 -0.00000
81 2.2076 -0.00000
82 2.4836 -0.00000
83 2.6395 -0.00000
84 2.7331 -0.00000
85 2.9574 -0.00000
86 3.1367 -0.00000
87 3.2490 -0.00000
88 3.2926 -0.00000
89 3.3435 -0.00000
90 3.4400 -0.00000
91 3.4604 -0.00000
92 3.7148 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.3015 2.00000
2 -20.4794 2.00000
3 -20.4710 2.00000
4 -20.3729 2.00000
5 -20.2561 2.00000
6 -19.7442 2.00000
7 -19.7310 2.00000
8 -10.9077 2.00000
9 -10.7051 2.00000
10 -10.5362 2.00000
11 -10.0589 2.00000
12 -9.9195 2.00000
13 -9.5637 2.00000
14 -9.3202 2.00000
15 -9.1413 2.00000
16 -8.6102 2.00000
17 -8.5044 2.00000
18 -8.2894 2.00000
19 -8.2839 2.00000
20 -8.0991 2.00000
21 -7.7830 2.00000
22 -7.4439 2.00000
23 -7.4125 2.00000
24 -7.2458 2.00000
25 -7.0865 2.00000
26 -6.7315 2.00000
27 -6.4540 2.00000
28 -6.4321 2.00000
29 -6.3948 2.00000
30 -6.0156 2.00000
31 -5.8268 2.00000
32 -5.5021 2.00000
33 -5.1872 2.00000
34 -5.0460 2.00000
35 -4.7535 2.00000
36 -4.5989 2.00000
37 -4.3353 2.00000
38 -4.3094 2.00000
39 -4.2912 2.00000
40 -4.1020 2.00000
41 -3.9880 2.00000
42 -3.8144 2.00000
43 -3.8011 2.00000
44 -3.7585 2.00000
45 -3.7061 2.00000
46 -3.6093 2.00000
47 -3.5430 2.00000
48 -3.4410 2.00000
49 -3.2788 2.00000
50 -3.2235 2.00000
51 -2.9777 2.00000
52 -2.9170 2.00000
53 -2.7623 2.00000
54 -2.6898 2.00000
55 -2.6317 2.00000
56 -2.5491 2.00000
57 -2.4291 2.00000
58 -2.2185 2.00000
59 -2.0710 2.00000
60 -2.0572 2.00000
61 -2.0381 2.00000
62 -1.9167 2.00000
63 -1.7853 2.00000
64 -1.6556 2.00000
65 -1.4595 2.00000
66 -1.2646 2.00000
67 -1.2138 2.00000
68 -1.1290 2.00000
69 -1.0741 2.00000
70 -0.7306 2.00000
71 -0.4552 2.00000
72 -0.3159 2.00000
73 1.3383 -0.00000
74 1.5332 -0.00000
75 1.6543 -0.00000
76 1.8722 -0.00000
77 2.0640 -0.00000
78 2.2777 -0.00000
79 2.3881 -0.00000
80 2.7583 -0.00000
81 2.9001 -0.00000
82 2.9037 -0.00000
83 3.1774 -0.00000
84 3.3082 -0.00000
85 3.4303 -0.00000
86 3.4766 -0.00000
87 3.5478 -0.00000
88 3.6376 -0.00000
89 3.7782 -0.00000
90 3.8035 -0.00000
91 4.0190 -0.00000
92 4.2039 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.3014 2.00000
2 -20.6029 2.00000
3 -20.3705 2.00000
4 -20.2560 2.00000
5 -20.0985 2.00000
6 -20.0944 2.00000
7 -19.6389 2.00000
8 -10.8418 2.00000
9 -10.4655 2.00000
10 -10.0222 2.00000
11 -9.7071 2.00000
12 -9.4238 2.00000
13 -9.3371 2.00000
14 -9.2418 2.00000
15 -9.1719 2.00000
16 -9.1571 2.00000
17 -8.9332 2.00000
18 -8.8152 2.00000
19 -8.5215 2.00000
20 -8.2719 2.00000
21 -8.2374 2.00000
22 -7.9599 2.00000
23 -7.6761 2.00000
24 -7.2585 2.00000
25 -7.1850 2.00000
26 -6.9103 2.00000
27 -6.5208 2.00000
28 -6.3486 2.00000
29 -6.0992 2.00000
30 -5.8214 2.00000
31 -5.7796 2.00000
32 -5.7192 2.00000
33 -5.6672 2.00000
34 -5.3371 2.00000
35 -5.0759 2.00000
36 -4.9617 2.00000
37 -4.6679 2.00000
38 -4.6009 2.00000
39 -4.4809 2.00000
40 -4.4680 2.00000
41 -4.1945 2.00000
42 -4.0809 2.00000
43 -3.8437 2.00000
44 -3.7358 2.00000
45 -3.6501 2.00000
46 -3.5733 2.00000
47 -3.4842 2.00000
48 -3.3978 2.00000
49 -3.3723 2.00000
50 -3.0826 2.00000
51 -2.7532 2.00000
52 -2.6630 2.00000
53 -2.6193 2.00000
54 -2.5050 2.00000
55 -2.3301 2.00000
56 -2.0897 2.00000
57 -1.9174 2.00000
58 -1.7796 2.00000
59 -1.6766 2.00000
60 -1.6421 2.00000
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62 -1.3222 2.00000
63 -1.2228 2.00000
64 -1.1080 2.00000
65 -0.9696 2.00000
66 -0.8287 2.00000
67 -0.6959 2.00000
68 -0.6368 2.00000
69 -0.5535 2.00000
70 -0.3166 2.00000
71 -0.2433 2.00000
72 -0.1021 2.00010
73 1.5268 -0.00000
74 1.5917 -0.00000
75 2.1026 -0.00000
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91 3.8730 -0.00000
92 3.9313 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.3010 2.00000
2 -20.4554 2.00000
3 -20.4470 2.00000
4 -20.3703 2.00000
5 -20.2560 2.00000
6 -19.7718 2.00000
7 -19.7586 2.00000
8 -10.4950 2.00000
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12 -9.7366 2.00000
13 -9.5399 2.00000
14 -9.3578 2.00000
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17 -8.9637 2.00000
18 -8.9219 2.00000
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21 -8.3554 2.00000
22 -8.1219 2.00000
23 -7.6055 2.00000
24 -7.1829 2.00000
25 -7.1639 2.00000
26 -6.7396 2.00000
27 -6.2715 2.00000
28 -5.9446 2.00000
29 -5.7430 2.00000
30 -5.6677 2.00000
31 -5.4750 2.00000
32 -5.3682 2.00000
33 -5.3404 2.00000
34 -5.0878 2.00000
35 -4.9369 2.00000
36 -4.8022 2.00000
37 -4.6051 2.00000
38 -4.4309 2.00000
39 -4.3519 2.00000
40 -4.1950 2.00000
41 -4.1005 2.00000
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44 -3.9249 2.00000
45 -3.8165 2.00000
46 -3.6517 2.00000
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48 -3.3556 2.00000
49 -3.3229 2.00000
50 -3.1595 2.00000
51 -3.1172 2.00000
52 -3.0442 2.00000
53 -2.8851 2.00000
54 -2.7468 2.00000
55 -2.7230 2.00000
56 -2.5301 2.00000
57 -2.3055 2.00000
58 -2.1427 2.00000
59 -2.0907 2.00000
60 -1.9210 2.00000
61 -1.7362 2.00000
62 -1.5738 2.00000
63 -1.5285 2.00000
64 -1.4150 2.00000
65 -1.2651 2.00000
66 -1.0377 2.00000
67 -0.9734 2.00000
68 -0.8585 2.00000
69 -0.6458 2.00000
70 -0.4952 2.00000
71 -0.2571 2.00000
72 -0.0495 2.00044
73 1.6872 -0.00000
74 2.1921 -0.00000
75 2.3361 -0.00000
76 2.4884 -0.00000
77 2.5538 -0.00000
78 2.6395 -0.00000
79 2.7086 -0.00000
80 2.8481 -0.00000
81 3.0045 -0.00000
82 3.1006 -0.00000
83 3.2178 -0.00000
84 3.4287 -0.00000
85 3.4624 -0.00000
86 3.6180 -0.00000
87 3.6842 -0.00000
88 3.8698 -0.00000
89 3.9756 -0.00000
90 4.0114 -0.00000
91 4.1647 -0.00000
92 4.2005 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.054 26.588 0.001 0.001 -0.000 0.002 0.002 -0.000
26.588 37.104 0.001 0.001 -0.000 0.003 0.002 -0.000
0.001 0.001 4.276 -0.000 -0.000 7.972 -0.001 -0.000
0.001 0.001 -0.000 4.276 0.000 -0.001 7.972 0.000
-0.000 -0.000 -0.000 0.000 4.275 -0.000 0.000 7.972
0.002 0.003 7.972 -0.001 -0.000 14.874 -0.001 -0.000
0.002 0.002 -0.001 7.972 0.000 -0.001 14.874 0.000
-0.000 -0.000 -0.000 0.000 7.972 -0.000 0.000 14.873
total augmentation occupancy for first ion, spin component: 1
5.664 -2.138 0.007 0.033 0.001 -0.002 -0.009 -0.001
-2.138 0.920 -0.017 -0.035 -0.001 0.004 0.008 0.000
0.007 -0.017 3.027 0.014 -0.006 -0.682 -0.001 0.002
0.033 -0.035 0.014 2.950 -0.002 -0.001 -0.666 0.000
0.001 -0.001 -0.006 -0.002 2.944 0.002 0.000 -0.657
-0.002 0.004 -0.682 -0.001 0.002 0.162 -0.000 -0.001
-0.009 0.008 -0.001 -0.666 0.000 -0.000 0.158 -0.000
-0.001 0.000 0.002 0.000 -0.657 -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 54.17790 54.17790 54.17790
Ewald 13333.01185-16008.44729 13234.83021 34.44958 68.94670 -64.38699
Hartree 14765.32183-13506.18988 14616.22214 -12.16651 27.83907 -14.86894
E(xc) -533.85902 -534.88646 -533.23174 0.20880 0.03827 -0.11483
Local -29887.15761 27683.50672-29644.30894 -14.87650 -90.18081 74.34364
n-local 696.59150 693.67016 688.13685 1.99508 0.89524 -3.48465
augment -88.11944 -83.51470 -85.46390 -0.59929 -0.34694 0.52851
Kinetic 1663.03338 1698.02081 1664.76316 -12.20229 -6.98504 8.43292
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 3.0003964 -3.6627512 -4.8743130 -3.1911361 0.2064844 0.4496693
in kB 4.5711471 -5.5802542 -7.4260859 -4.8617417 0.3145820 0.6850776
external PRESSURE = -2.8117310 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
-----------------------------------------------------------------------------------------------
0.994E-02 0.920E+02 0.310E+01 0.922E-02 -.924E+02 -.342E+01 -.137E-01 0.403E+00 0.309E+00 0.149E-03 -.795E-03 -.577E-04
-.247E+00 0.895E+01 0.275E-01 0.858E-01 -.890E+01 -.155E+00 0.190E+00 0.298E-01 0.115E+00 0.237E-04 0.418E-03 0.420E-03
0.498E+00 0.918E+02 -.315E+01 -.460E+00 -.921E+02 0.344E+01 0.273E-01 0.322E+00 -.286E+00 0.524E-03 -.876E-03 -.272E-03
0.105E+01 0.718E+01 0.103E+01 -.954E+00 -.738E+01 -.783E+00 -.583E-01 0.277E+00 -.221E+00 0.820E-03 0.100E-03 0.322E-03
0.290E+02 -.316E+03 0.314E+02 -.282E+02 0.318E+03 -.292E+02 -.829E+00 -.163E+01 -.204E+01 -.143E-02 0.481E-02 0.267E-03
-.186E+02 -.319E+03 -.382E+02 0.174E+02 0.320E+03 0.359E+02 0.111E+01 -.154E+01 0.223E+01 -.101E-02 0.425E-02 0.554E-03
0.608E+01 -.170E+03 -.951E+01 -.548E+01 0.170E+03 0.884E+01 -.544E+00 0.268E+00 0.758E+00 -.110E-02 0.162E-02 0.885E-05
-.288E+01 -.173E+03 0.113E+02 0.265E+01 0.173E+03 -.960E+01 0.285E+00 -.752E-02 -.180E+01 0.740E-03 0.188E-02 -.451E-03
0.123E+01 -.777E+02 -.155E+01 -.121E+01 0.785E+02 0.116E+01 -.161E-01 -.840E+00 0.470E+00 -.608E-03 0.698E-03 -.992E-04
0.210E+01 0.191E+03 0.509E+02 -.208E+01 -.189E+03 -.524E+02 -.107E-01 -.152E+01 0.154E+01 0.142E-03 -.125E-02 -.138E-04
0.140E+01 -.800E+02 -.114E+01 -.176E+01 0.800E+02 0.105E+01 0.440E+00 0.571E-01 0.589E-01 0.883E-03 0.756E-03 -.547E-03
0.246E+01 0.189E+03 -.507E+02 -.253E+01 -.188E+03 0.524E+02 0.105E+00 -.138E+01 -.162E+01 0.277E-03 -.127E-02 0.451E-05
0.530E+00 0.935E+02 0.213E+01 -.506E+00 -.938E+02 -.257E+01 -.146E-01 0.342E+00 0.389E+00 -.132E-03 -.441E-03 0.113E-03
0.699E+00 0.139E+02 -.245E+00 -.506E+00 -.136E+02 0.981E-02 -.146E+00 -.272E+00 0.208E+00 0.123E-03 0.423E-03 -.570E-04
0.408E-01 0.902E+02 -.270E+01 -.475E-01 -.905E+02 0.302E+01 -.188E-01 0.364E+00 -.286E+00 -.368E-03 -.735E-03 -.189E-03
-.869E+00 0.696E+01 0.185E+01 0.697E+00 -.707E+01 -.139E+01 0.188E+00 0.218E+00 -.464E+00 -.634E-03 0.748E-03 0.364E-04
-.339E+01 -.242E+03 0.219E+02 0.741E+01 0.241E+03 -.225E+02 -.405E+01 0.122E+01 0.383E+00 -.591E-03 0.437E-02 -.292E-03
-.274E+01 -.132E+03 0.602E+02 0.226E+01 0.130E+03 -.603E+02 0.415E+00 0.158E+01 0.640E-01 0.470E-03 0.130E-02 0.117E-02
0.273E+01 -.188E+03 0.767E+01 -.244E+01 0.188E+03 -.629E+01 -.203E+00 0.561E-01 -.135E+01 -.257E-04 0.167E-02 -.526E-03
-.419E+00 -.675E+02 -.112E+01 0.531E+00 0.681E+02 0.712E+00 -.499E-01 -.614E+00 0.463E+00 0.727E-03 0.122E-02 0.213E-03
0.257E+01 0.191E+03 0.509E+02 -.260E+01 -.189E+03 -.524E+02 0.358E-01 -.155E+01 0.146E+01 -.149E-03 -.861E-03 -.525E-03
-.131E+01 -.834E+02 -.503E+01 0.159E+01 0.829E+02 0.417E+01 -.253E+00 0.434E+00 0.846E+00 -.485E-03 0.122E-02 -.268E-03
0.254E+01 0.187E+03 -.514E+02 -.247E+01 -.186E+03 0.529E+02 -.873E-01 -.128E+01 -.154E+01 -.126E-03 -.106E-02 0.135E-03
-.486E+02 -.436E+03 0.576E+01 0.694E+02 0.467E+03 -.169E+02 -.207E+02 -.309E+02 0.110E+02 -.135E-02 0.522E-02 0.318E-01
-.115E+02 -.630E+03 -.298E+02 0.414E+02 0.651E+03 0.366E+02 -.299E+02 -.209E+02 -.684E+01 -.190E-02 -.556E-02 -.350E-02
-.262E+02 0.619E+03 0.507E+02 0.494E+02 -.641E+03 -.572E+02 -.233E+02 0.215E+02 0.650E+01 0.292E-02 -.164E-02 -.393E-02
-.259E+02 0.615E+03 -.502E+02 0.496E+02 -.635E+03 0.566E+02 -.237E+02 0.206E+02 -.637E+01 0.249E-02 -.501E-03 0.324E-02
-.254E+02 0.621E+03 0.516E+02 0.486E+02 -.643E+03 -.584E+02 -.232E+02 0.218E+02 0.679E+01 -.441E-03 -.658E-02 -.478E-02
-.255E+02 0.611E+03 -.508E+02 0.488E+02 -.632E+03 0.570E+02 -.233E+02 0.207E+02 -.620E+01 0.240E-02 -.275E-02 0.319E-02
-.275E+02 -.654E+03 0.712E+02 0.229E+02 0.668E+03 -.110E+03 0.469E+01 -.140E+02 0.386E+02 -.260E-01 0.979E-02 -.867E-03
0.646E+02 -.222E+03 -.317E+02 -.667E+02 0.219E+03 0.332E+02 0.225E+01 0.306E+01 -.173E+01 -.158E-02 0.522E-02 -.457E-03
0.409E+02 0.106E+03 -.313E+02 -.461E+02 -.107E+03 0.360E+02 0.525E+01 0.630E+00 -.470E+01 -.979E-04 -.402E-03 0.378E-04
0.417E+02 0.107E+03 0.309E+02 -.470E+02 -.108E+03 -.356E+02 0.531E+01 0.784E+00 0.468E+01 -.790E-04 -.380E-03 -.404E-04
0.411E+02 0.105E+03 -.315E+02 -.463E+02 -.106E+03 0.363E+02 0.524E+01 0.585E+00 -.472E+01 -.332E-03 -.522E-03 0.164E-03
0.412E+02 0.105E+03 0.305E+02 -.465E+02 -.106E+03 -.352E+02 0.527E+01 0.718E+00 0.466E+01 -.164E-03 -.429E-03 0.318E-04
0.790E+02 -.114E+03 -.955E+01 -.874E+02 0.116E+03 0.102E+02 0.815E+01 -.169E+01 -.552E+00 0.705E-03 0.470E-03 0.964E-05
-.634E+02 -.123E+03 -.457E+02 0.693E+02 0.125E+03 0.502E+02 -.623E+01 -.208E+01 -.466E+01 0.713E-03 0.156E-02 0.122E-02
0.367E+02 -.416E+02 -.674E+02 -.409E+02 0.399E+02 0.743E+02 0.412E+01 0.182E+01 -.666E+01 0.193E-02 0.118E-02 -.151E-02
-----------------------------------------------------------------------------------------------
0.114E+03 -.175E+02 -.295E+02 0.000E+00 0.561E-12 0.426E-13 -.114E+03 0.175E+02 0.295E+02 -.225E-01 0.229E-01 0.245E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22151 6.25113 1.96867 0.005639 0.027092 -0.012271
1.22210 8.19141 0.63698 0.029164 0.090364 -0.013824
3.12139 6.26007 3.37190 0.065894 -0.003612 0.004527
3.14156 8.21185 4.68853 0.041647 0.075001 0.021939
1.46979 14.18780 1.51948 0.044944 0.044066 0.180583
2.52971 14.20202 4.15903 -0.066574 0.057442 -0.034509
1.30141 11.98705 0.66696 0.051982 0.078303 0.090560
3.19505 12.01724 4.73229 0.058938 0.042453 -0.075319
1.22808 10.10195 2.02216 -0.003599 -0.082168 0.084237
1.23940 4.27428 0.65850 0.013630 -0.044155 -0.013250
3.18711 10.14078 3.30579 0.080067 -0.008809 -0.029166
3.15092 4.28235 4.69736 0.040454 -0.030741 -0.005820
5.04332 6.23536 1.99447 0.008612 0.021199 -0.045373
5.05338 8.15253 0.63547 0.047311 0.012288 -0.028203
6.97457 6.27694 3.35847 -0.025820 0.027053 0.034298
6.96588 8.21386 4.70021 0.015693 0.113537 -0.004671
0.27467 14.15276 3.57381 -0.032469 0.189482 -0.186602
5.17792 12.05691 0.58418 -0.066889 -0.034417 0.053366
7.09626 12.19601 4.64587 0.080957 -0.156884 0.027642
5.10891 10.10414 1.92803 0.063013 -0.032394 0.056300
5.07126 4.27039 0.65711 0.001830 0.014527 0.014039
6.97644 10.18311 3.37109 0.022868 -0.079183 -0.020795
6.99083 4.30505 4.69585 -0.019433 -0.052566 -0.001004
5.23598 13.30442 1.72115 0.085938 -0.014243 -0.086376
7.32428 15.64617 4.03221 0.024594 -0.077003 -0.015860
1.31127 2.96770 1.72829 0.005787 -0.030790 0.001637
3.23444 2.98163 3.61815 0.004811 -0.018979 -0.007229
5.14861 2.95803 1.72375 -0.010080 0.005517 -0.010931
7.06169 3.01004 3.61030 0.007688 -0.038297 -0.005404
3.98449 15.94002 1.93409 -0.009985 -0.048160 0.140289
3.07582 15.06377 2.42188 0.108729 0.082871 -0.186631
0.55363 2.90929 2.38678 -0.004530 -0.011047 0.012626
2.47340 2.90170 2.96747 -0.003672 -0.000725 -0.012784
4.39246 2.90613 2.38491 0.002585 -0.046112 -0.002464
6.30010 2.93888 2.95771 0.000691 -0.038349 -0.011488
6.37396 15.81451 4.08042 -0.186782 -0.132523 0.128738
4.72852 16.17708 2.52674 -0.348819 -0.006291 -0.201997
4.72857 13.06113 2.51956 -0.134815 0.106252 0.161190
-----------------------------------------------------------------------------------
total drift: -0.002040 -0.018204 0.049630
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -207.5966835151 eV
energy without entropy= -207.5987817675 energy(sigma->0) = -207.59738293
d Force = 0.1437316E-01[ 0.979E-02, 0.190E-01] d Energy = 0.1447073E-01-0.976E-04
d Force = 0.7642583E+01[ 0.763E+01, 0.765E+01] d Ewald = 0.7642627E+01-0.449E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.014471 1 .order -0.014373 -0.018955 -0.009791
(g-gl).g = 0.518E-01 g.g = 0.700E-01 gl.gl = 0.958E-01
g(Force) = 0.700E-01 g(Stress)= 0.000E+00 ortho = 0.192E-02
gamma = 0.54062
trial = 0.26676
opt step = 0.52023 (harmonic = 0.55181) maximal distance =0.01936214
next E = -207.601419 (d E = -0.01921)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1398111E-02 (-0.1215327E+00)
number of electron 143.9999933 magnetization
augmentation part -0.5771451 magnetization
free energy = -0.207598075561E+03 energy without entropy= -0.207600170060E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 2) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.4062505E-02 (-0.4579644E-02)
number of electron 143.9999933 magnetization
augmentation part -0.5747049 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8697
0.8697
free energy = -0.207602138067E+03 energy without entropy= -0.207604233174E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 3) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.2854679E-03 (-0.1223341E-03)
number of electron 143.9999933 magnetization
augmentation part -0.5746088 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2950
1.1993 1.3907
free energy = -0.207601852599E+03 energy without entropy= -0.207603950566E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 4) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.4967054E-04 (-0.7077958E-04)
number of electron 143.9999933 magnetization
augmentation part -0.5757125 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2684
1.8487 0.9783 0.9783
free energy = -0.207601802928E+03 energy without entropy= -0.207603901378E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 5) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.1074989E-04 (-0.1784492E-04)
number of electron 143.9999933 magnetization
augmentation part -0.5755849 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3258
2.3105 0.8804 1.0561 1.0561
free energy = -0.207601813678E+03 energy without entropy= -0.207603911387E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 6) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.6262533E-05 (-0.5623671E-05)
number of electron 143.9999933 magnetization
augmentation part -0.5755849 magnetization
free energy = -0.207601819941E+03 energy without entropy= -0.207603917643E+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 -88.6426 2 -88.6804 3 -88.6520 4 -88.7017 5 -88.4160
6 -88.3204 7 -88.5599 8 -88.5188 9 -88.5560 10 -89.0266
11 -88.6923 12 -89.0450 13 -88.6347 14 -88.6335 15 -88.6582
16 -88.6708 17 -89.1071 18 -89.1400 19 -88.6950 20 -88.5798
21 -89.0438 22 -88.6994 23 -89.0464 24 -76.0182 25 -75.9846
26 -75.8840 27 -75.9024 28 -75.8973 29 -75.8960 30 -76.8730
31 -32.9338 32 -39.1890 33 -39.2235 34 -39.2117 35 -39.2040
36 -40.3732 37 -40.7657 38 -40.2966
E-fermi : 0.5255 XC(G=0): -5.5943 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3528 2.00000
2 -20.6324 2.00000
3 -20.3967 2.00000
4 -20.2550 2.00000
5 -20.0993 2.00000
6 -20.0949 2.00000
7 -19.5953 2.00000
8 -11.2840 2.00000
9 -10.8173 2.00000
10 -10.3081 2.00000
11 -9.7270 2.00000
12 -9.4099 2.00000
13 -9.2697 2.00000
14 -9.2367 2.00000
15 -8.9613 2.00000
16 -8.8579 2.00000
17 -8.7710 2.00000
18 -8.5585 2.00000
19 -8.2015 2.00000
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21 -8.0477 2.00000
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soft charge-density along one line, 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 54.17790 54.17790 54.17790
Ewald 13325.72621-16000.79414 13227.21759 35.36211 67.88141 -66.14928
Hartree 14758.12633-13498.84074 14609.16407 -11.90963 27.49350 -14.88631
E(xc) -533.87946 -534.90722 -533.25427 0.21416 0.04164 -0.11873
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augment -88.12242 -83.49157 -85.44396 -0.60809 -0.34499 0.55856
Kinetic 1662.97636 1698.18512 1665.03279 -12.28247 -7.10864 8.76970
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total 3.0759313 -3.6355649 -4.7079669 -3.0372294 -0.0244065 0.2408500
in kB 4.6862255 -5.5388355 -7.1726553 -4.6272627 -0.0371837 0.3669384
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
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length of vectors
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22190 6.24996 1.96818 0.003891 0.031387 -0.009169
1.22365 8.19245 0.63781 0.029587 0.078263 -0.026905
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3.15151 4.28123 4.69723 0.036515 -0.008831 0.015513
5.04347 6.23532 1.99341 0.015424 0.016166 -0.042742
5.05445 8.15385 0.63639 0.052283 0.008022 -0.031375
6.97442 6.27499 3.35824 -0.022282 0.041095 0.043086
6.96637 8.21397 4.70016 0.024039 0.101694 -0.006481
0.27218 14.15242 3.57387 -0.008006 0.116457 -0.190814
5.18368 12.05860 0.58375 -0.080754 0.037995 0.137662
7.10170 12.19152 4.64487 0.067700 -0.126413 0.035922
5.11111 10.10664 1.92693 0.054594 -0.046240 0.050671
5.07141 4.26834 0.65768 0.002955 0.038593 -0.007143
6.97758 10.18177 3.36857 0.028313 -0.088076 -0.006995
6.99071 4.30282 4.69564 -0.014052 -0.027909 0.021153
5.23604 13.30450 1.73058 0.332238 0.030364 -0.551372
7.32159 15.64291 4.03080 -0.154207 0.011199 0.009921
1.31196 2.96737 1.72786 -0.038065 -0.058112 0.062911
3.23490 2.98169 3.61845 -0.032772 -0.048635 -0.064122
5.14850 2.95582 1.72261 -0.033843 -0.010661 0.037849
7.06256 3.00914 3.61046 -0.035653 -0.067975 -0.066737
3.97688 15.94276 1.93346 0.030650 0.041398 0.010501
3.07187 15.06986 2.42034 -0.016255 -0.048726 -0.105005
0.55293 2.90909 2.38743 0.038406 -0.008259 -0.021623
2.47277 2.90161 2.96670 0.034639 0.004176 0.017733
4.39229 2.90418 2.38536 0.026902 -0.043217 -0.025232
6.29961 2.93779 2.95714 0.040147 -0.036735 0.018866
6.36827 15.80795 4.08709 -0.048315 -0.155419 0.123034
4.72060 16.18196 2.52148 -0.258843 0.021324 -0.134279
4.72750 13.06278 2.51697 -0.373271 -0.013840 0.528014
-----------------------------------------------------------------------------------
total drift: 0.011306 -0.026724 0.054901
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -207.6018199408 eV
energy without entropy= -207.6039176429 energy(sigma->0) = -207.60251917
d Force = 0.5037489E-02[ 0.771E-03, 0.930E-02] d Energy = 0.5136426E-02-0.989E-04
d Force = 0.7245034E+01[ 0.724E+01, 0.725E+01] d Ewald = 0.7245072E+01-0.387E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1184887E-01 (-0.1124505E+00)
number of electron 143.9999933 magnetization
augmentation part -0.5754916 magnetization
free energy = -0.207613662546E+03 energy without entropy= -0.207615758031E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 2) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.3562188E-02 (-0.3997963E-02)
number of electron 143.9999934 magnetization
augmentation part -0.5737525 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8781
0.8781
free energy = -0.207617224734E+03 energy without entropy= -0.207619317449E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 3) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.2440852E-03 (-0.1470989E-03)
number of electron 143.9999934 magnetization
augmentation part -0.5732332 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2166
1.1578 1.2754
free energy = -0.207616980649E+03 energy without entropy= -0.207619075159E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 4) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.1282064E-04 (-0.5939034E-04)
number of electron 143.9999934 magnetization
augmentation part -0.5745090 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3421
2.0611 0.9825 0.9825
free energy = -0.207616967828E+03 energy without entropy= -0.207619063864E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 5) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.1409153E-04 (-0.1535627E-04)
number of electron 143.9999934 magnetization
augmentation part -0.5744866 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3342
2.4131 0.8756 1.0240 1.0240
free energy = -0.207616981920E+03 energy without entropy= -0.207619076037E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 6) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.5067341E-05 (-0.4288501E-05)
number of electron 143.9999934 magnetization
augmentation part -0.5744866 magnetization
free energy = -0.207616986987E+03 energy without entropy= -0.207619080768E+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 -88.6382 2 -88.6762 3 -88.6479 4 -88.6968 5 -88.4082
6 -88.3157 7 -88.5577 8 -88.5172 9 -88.5517 10 -89.0223
11 -88.6897 12 -89.0402 13 -88.6306 14 -88.6284 15 -88.6537
16 -88.6659 17 -89.0987 18 -89.1337 19 -88.6868 20 -88.5744
21 -89.0402 22 -88.6929 23 -89.0426 24 -76.0184 25 -75.9940
26 -75.8788 27 -75.8971 28 -75.8934 29 -75.8946 30 -76.8998
31 -32.9319 32 -39.1819 33 -39.2170 34 -39.2082 35 -39.2034
36 -40.3630 37 -40.8729 38 -40.1922
E-fermi : 0.5310 XC(G=0): -5.5994 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.4259 2.00000
2 -20.6294 2.00000
3 -20.3551 2.00000
4 -20.2643 2.00000
5 -20.0966 2.00000
6 -20.0905 2.00000
7 -19.5912 2.00000
8 -11.2769 2.00000
9 -10.8109 2.00000
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19 -8.1920 2.00000
20 -8.0503 2.00000
21 -8.0442 2.00000
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32 -5.5093 2.00000
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65 -1.1776 2.00000
66 -1.1580 2.00000
67 -0.8189 2.00000
68 -0.5316 2.00000
69 -0.4256 2.00000
70 -0.3561 2.00000
71 0.0017 2.00118
72 0.3636 1.99771
73 1.3814 -0.00000
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75 1.5731 -0.00000
76 1.7160 -0.00000
77 1.8604 -0.00000
78 1.8998 -0.00000
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80 2.0607 -0.00000
81 2.2208 -0.00000
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88 3.3073 -0.00000
89 3.3540 -0.00000
90 3.4480 -0.00000
91 3.4690 -0.00000
92 3.7196 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.4257 2.00000
2 -20.4763 2.00000
3 -20.4645 2.00000
4 -20.3549 2.00000
5 -20.2644 2.00000
6 -19.7383 2.00000
7 -19.7273 2.00000
8 -10.8909 2.00000
9 -10.6953 2.00000
10 -10.5209 2.00000
11 -10.0524 2.00000
12 -9.9328 2.00000
13 -9.6471 2.00000
14 -9.3112 2.00000
15 -9.1342 2.00000
16 -8.6011 2.00000
17 -8.5026 2.00000
18 -8.2811 2.00000
19 -8.2770 2.00000
20 -8.0870 2.00000
21 -7.7823 2.00000
22 -7.4276 2.00000
23 -7.4001 2.00000
24 -7.2325 2.00000
25 -7.0827 2.00000
26 -6.7111 2.00000
27 -6.4462 2.00000
28 -6.4200 2.00000
29 -6.3876 2.00000
30 -6.0154 2.00000
31 -5.8205 2.00000
32 -5.5075 2.00000
33 -5.1857 2.00000
34 -5.0554 2.00000
35 -4.7723 2.00000
36 -4.5974 2.00000
37 -4.3425 2.00000
38 -4.3081 2.00000
39 -4.2918 2.00000
40 -4.0998 2.00000
41 -3.9792 2.00000
42 -3.8132 2.00000
43 -3.7958 2.00000
44 -3.7550 2.00000
45 -3.7157 2.00000
46 -3.6115 2.00000
47 -3.5394 2.00000
48 -3.4291 2.00000
49 -3.2749 2.00000
50 -3.2230 2.00000
51 -2.9637 2.00000
52 -2.9043 2.00000
53 -2.7537 2.00000
54 -2.6810 2.00000
55 -2.6255 2.00000
56 -2.5430 2.00000
57 -2.4209 2.00000
58 -2.2048 2.00000
59 -2.0592 2.00000
60 -2.0461 2.00000
61 -2.0261 2.00000
62 -1.9041 2.00000
63 -1.7686 2.00000
64 -1.6453 2.00000
65 -1.4443 2.00000
66 -1.2509 2.00000
67 -1.2008 2.00000
68 -1.1160 2.00000
69 -1.0650 2.00000
70 -0.7186 2.00000
71 -0.4286 2.00000
72 -0.3180 2.00000
73 1.3557 -0.00000
74 1.5422 -0.00000
75 1.6700 -0.00000
76 1.8900 -0.00000
77 2.0749 -0.00000
78 2.2931 -0.00000
79 2.3944 -0.00000
80 2.7719 -0.00000
81 2.9092 -0.00000
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86 3.4891 -0.00000
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88 3.6514 -0.00000
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91 4.0304 -0.00000
92 4.2101 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.4256 2.00000
2 -20.5981 2.00000
3 -20.3524 2.00000
4 -20.2644 2.00000
5 -20.0946 2.00000
6 -20.0886 2.00000
7 -19.6343 2.00000
8 -10.8270 2.00000
9 -10.4542 2.00000
10 -10.0425 2.00000
11 -9.7372 2.00000
12 -9.4395 2.00000
13 -9.3382 2.00000
14 -9.2444 2.00000
15 -9.1597 2.00000
16 -9.1488 2.00000
17 -8.9248 2.00000
18 -8.8071 2.00000
19 -8.5109 2.00000
20 -8.2661 2.00000
21 -8.2235 2.00000
22 -7.9543 2.00000
23 -7.6650 2.00000
24 -7.2501 2.00000
25 -7.1731 2.00000
26 -6.8986 2.00000
27 -6.5092 2.00000
28 -6.3385 2.00000
29 -6.0886 2.00000
30 -5.8125 2.00000
31 -5.7692 2.00000
32 -5.7153 2.00000
33 -5.6685 2.00000
34 -5.3331 2.00000
35 -5.0842 2.00000
36 -4.9641 2.00000
37 -4.6875 2.00000
38 -4.6132 2.00000
39 -4.4787 2.00000
40 -4.4637 2.00000
41 -4.1973 2.00000
42 -4.0845 2.00000
43 -3.8489 2.00000
44 -3.7349 2.00000
45 -3.6554 2.00000
46 -3.5784 2.00000
47 -3.4849 2.00000
48 -3.3957 2.00000
49 -3.3699 2.00000
50 -3.0728 2.00000
51 -2.7447 2.00000
52 -2.6536 2.00000
53 -2.6115 2.00000
54 -2.4936 2.00000
55 -2.3174 2.00000
56 -2.0756 2.00000
57 -1.9052 2.00000
58 -1.7634 2.00000
59 -1.6607 2.00000
60 -1.6307 2.00000
61 -1.5555 2.00000
62 -1.3094 2.00000
63 -1.2137 2.00000
64 -1.0967 2.00000
65 -0.9558 2.00000
66 -0.8133 2.00000
67 -0.6795 2.00000
68 -0.6253 2.00000
69 -0.5425 2.00000
70 -0.3091 2.00000
71 -0.2315 2.00000
72 -0.0883 2.00011
73 1.5485 -0.00000
74 1.6037 -0.00000
75 2.1127 -0.00000
76 2.1861 -0.00000
77 2.2796 -0.00000
78 2.3518 -0.00000
79 2.4748 -0.00000
80 2.5150 -0.00000
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88 3.4668 -0.00000
89 3.5236 -0.00000
90 3.7758 -0.00000
91 3.8834 -0.00000
92 3.9448 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.4252 2.00000
2 -20.4523 2.00000
3 -20.4405 2.00000
4 -20.3521 2.00000
5 -20.2644 2.00000
6 -19.7660 2.00000
7 -19.7550 2.00000
8 -10.4831 2.00000
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10 -10.1539 2.00000
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12 -9.7720 2.00000
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14 -9.3480 2.00000
15 -9.1914 2.00000
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20 -8.3571 2.00000
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23 -7.5965 2.00000
24 -7.1738 2.00000
25 -7.1565 2.00000
26 -6.7254 2.00000
27 -6.2565 2.00000
28 -5.9332 2.00000
29 -5.7358 2.00000
30 -5.6650 2.00000
31 -5.4740 2.00000
32 -5.3562 2.00000
33 -5.3331 2.00000
34 -5.0910 2.00000
35 -4.9459 2.00000
36 -4.8007 2.00000
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69 -0.6352 2.00000
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90 4.0185 -0.00000
91 4.1710 -0.00000
92 4.2100 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.053 26.585 0.001 0.001 -0.000 0.002 0.002 -0.000
26.585 37.101 0.001 0.001 -0.000 0.003 0.002 -0.000
0.001 0.001 4.275 -0.000 -0.000 7.971 -0.001 -0.000
0.001 0.001 -0.000 4.275 0.000 -0.001 7.971 0.000
-0.000 -0.000 -0.000 0.000 4.275 -0.000 0.000 7.971
0.002 0.003 7.971 -0.001 -0.000 14.872 -0.001 -0.000
0.002 0.002 -0.001 7.971 0.000 -0.001 14.872 0.000
-0.000 -0.000 -0.000 0.000 7.971 -0.000 0.000 14.872
total augmentation occupancy for first ion, spin component: 1
5.644 -2.126 0.003 0.035 0.003 -0.000 -0.010 -0.001
-2.126 0.914 -0.015 -0.036 -0.002 0.003 0.008 0.001
0.003 -0.015 3.019 0.015 -0.005 -0.680 -0.002 0.002
0.035 -0.036 0.015 2.938 -0.003 -0.001 -0.662 0.001
0.003 -0.002 -0.005 -0.003 2.936 0.002 0.000 -0.654
-0.000 0.003 -0.680 -0.001 0.002 0.161 -0.000 -0.001
-0.010 0.008 -0.002 -0.662 0.000 -0.000 0.157 -0.000
-0.001 0.001 0.002 0.001 -0.654 -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 54.17790 54.17790 54.17790
Ewald 13316.64901-15990.70645 13215.65769 37.00392 68.72328 -67.24484
Hartree 14748.24260-13488.86405 14598.82178 -11.30203 27.41611 -15.21320
E(xc) -533.87835 -534.90680 -533.25905 0.22077 0.04111 -0.12602
Local -29853.10171 27648.54361-29607.97659 -17.66531 -89.26795 76.83402
n-local 696.53721 693.30425 687.94856 1.86837 0.88995 -3.54543
augment -88.13869 -83.47625 -85.42014 -0.62038 -0.35921 0.58141
Kinetic 1662.79699 1698.23207 1665.22811 -12.44572 -7.33262 9.20464
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 3.2849706 -3.6957167 -4.8217357 -2.9403717 0.1106578 0.4905802
in kB 5.0047000 -5.6304776 -7.3459837 -4.4796986 0.1685887 0.7474060
external PRESSURE = -2.6572538 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
-----------------------------------------------------------------------------------------------
0.618E-01 0.918E+02 0.315E+01 -.418E-01 -.922E+02 -.346E+01 -.154E-01 0.426E+00 0.307E+00 0.154E-03 -.152E-03 -.215E-04
-.284E+00 0.902E+01 0.160E+00 0.134E+00 -.894E+01 -.275E+00 0.185E+00 -.178E-01 0.855E-01 -.877E-04 0.948E-03 0.459E-03
0.672E+00 0.916E+02 -.328E+01 -.623E+00 -.919E+02 0.355E+01 -.831E-02 0.372E+00 -.247E+00 0.949E-03 -.396E-03 -.397E-03
0.130E+01 0.730E+01 0.118E+01 -.118E+01 -.749E+01 -.905E+00 -.955E-01 0.249E+00 -.261E+00 0.113E-02 0.520E-03 0.338E-03
0.289E+02 -.316E+03 0.322E+02 -.280E+02 0.318E+03 -.299E+02 -.780E+00 -.176E+01 -.215E+01 -.784E-03 0.611E-02 0.131E-02
-.189E+02 -.319E+03 -.383E+02 0.177E+02 0.320E+03 0.361E+02 0.121E+01 -.160E+01 0.212E+01 -.668E-03 0.545E-02 -.199E-04
0.547E+01 -.170E+03 -.956E+01 -.494E+01 0.170E+03 0.887E+01 -.457E+00 0.318E+00 0.814E+00 -.825E-03 0.442E-03 0.417E-03
-.277E+01 -.174E+03 0.112E+02 0.255E+01 0.174E+03 -.945E+01 0.224E+00 0.440E-02 -.179E+01 0.130E-02 0.716E-03 -.699E-03
0.929E+00 -.777E+02 -.157E+01 -.932E+00 0.784E+02 0.115E+01 0.226E-01 -.791E+00 0.466E+00 -.743E-03 -.965E-03 0.371E-03
0.217E+01 0.190E+03 0.511E+02 -.215E+01 -.189E+03 -.526E+02 -.955E-02 -.147E+01 0.151E+01 0.899E-04 -.101E-02 -.762E-05
0.166E+01 -.800E+02 -.136E+01 -.200E+01 0.800E+02 0.125E+01 0.392E+00 0.812E-01 0.117E+00 0.122E-02 -.455E-03 -.589E-03
0.248E+01 0.189E+03 -.509E+02 -.254E+01 -.188E+03 0.525E+02 0.947E-01 -.133E+01 -.158E+01 0.501E-03 -.769E-03 0.139E-03
0.461E+00 0.933E+02 0.229E+01 -.443E+00 -.937E+02 -.268E+01 0.869E-02 0.322E+00 0.358E+00 -.992E-04 0.991E-04 0.554E-04
0.739E+00 0.139E+02 -.344E+00 -.558E+00 -.136E+02 0.668E-01 -.134E+00 -.288E+00 0.245E+00 0.327E-03 0.620E-03 -.116E-03
-.660E-01 0.901E+02 -.286E+01 0.541E-01 -.905E+02 0.315E+01 0.191E-03 0.398E+00 -.249E+00 -.718E-03 0.822E-04 -.282E-03
-.111E+01 0.728E+01 0.182E+01 0.918E+00 -.736E+01 -.136E+01 0.231E+00 0.152E+00 -.467E+00 -.828E-03 0.148E-02 -.265E-03
-.383E+01 -.241E+03 0.218E+02 0.785E+01 0.240E+03 -.223E+02 -.404E+01 0.977E+00 0.414E+00 0.457E-03 0.480E-02 -.148E-02
-.304E+01 -.133E+03 0.601E+02 0.254E+01 0.131E+03 -.602E+02 0.434E+00 0.176E+01 0.209E+00 0.221E-03 -.675E-03 -.168E-03
0.260E+01 -.187E+03 0.738E+01 -.229E+01 0.187E+03 -.601E+01 -.272E+00 0.120E+00 -.133E+01 -.462E-04 -.405E-03 -.607E-03
-.172E+00 -.675E+02 -.862E+00 0.292E+00 0.681E+02 0.471E+00 -.796E-01 -.636E+00 0.426E+00 0.792E-03 -.382E-03 0.511E-03
0.245E+01 0.190E+03 0.508E+02 -.249E+01 -.189E+03 -.523E+02 0.463E-01 -.150E+01 0.147E+01 -.171E-03 -.646E-03 -.248E-03
-.143E+01 -.828E+02 -.499E+01 0.170E+01 0.823E+02 0.415E+01 -.240E+00 0.423E+00 0.857E+00 -.471E-03 -.728E-03 -.371E-04
0.261E+01 0.187E+03 -.516E+02 -.253E+01 -.186E+03 0.531E+02 -.798E-01 -.124E+01 -.152E+01 -.406E-03 -.877E-03 0.195E-03
-.484E+02 -.435E+03 0.576E+01 0.696E+02 0.466E+03 -.167E+02 -.211E+02 -.306E+02 0.107E+02 0.167E-01 0.443E-02 0.415E-03
-.102E+02 -.631E+03 -.294E+02 0.396E+02 0.653E+03 0.355E+02 -.296E+02 -.214E+02 -.614E+01 -.121E-01 -.144E-02 -.439E-02
-.260E+02 0.619E+03 0.505E+02 0.491E+02 -.640E+03 -.568E+02 -.232E+02 0.215E+02 0.641E+01 0.328E-03 -.474E-02 0.110E-02
-.258E+02 0.614E+03 -.500E+02 0.494E+02 -.635E+03 0.562E+02 -.236E+02 0.206E+02 -.629E+01 0.301E-03 -.281E-02 -.139E-02
-.253E+02 0.621E+03 0.514E+02 0.484E+02 -.643E+03 -.583E+02 -.231E+02 0.219E+02 0.686E+01 -.211E-02 -.802E-02 -.209E-02
-.254E+02 0.611E+03 -.506E+02 0.486E+02 -.632E+03 0.566E+02 -.233E+02 0.207E+02 -.614E+01 0.334E-03 -.658E-02 -.188E-02
-.281E+02 -.653E+03 0.723E+02 0.231E+02 0.667E+03 -.111E+03 0.491E+01 -.139E+02 0.386E+02 -.264E-01 0.183E-01 0.124E-02
0.656E+02 -.221E+03 -.322E+02 -.679E+02 0.218E+03 0.339E+02 0.220E+01 0.301E+01 -.167E+01 -.185E-02 0.782E-02 -.951E-03
0.407E+02 0.106E+03 -.310E+02 -.458E+02 -.107E+03 0.357E+02 0.521E+01 0.619E+00 -.466E+01 0.256E-04 -.446E-03 -.126E-04
0.415E+02 0.107E+03 0.308E+02 -.467E+02 -.108E+03 -.354E+02 0.527E+01 0.776E+00 0.465E+01 0.198E-04 -.377E-03 -.636E-04
0.409E+02 0.105E+03 -.316E+02 -.461E+02 -.106E+03 0.363E+02 0.521E+01 0.583E+00 -.471E+01 0.110E-04 -.505E-03 -.101E-03
0.411E+02 0.105E+03 0.304E+02 -.464E+02 -.106E+03 -.350E+02 0.524E+01 0.713E+00 0.463E+01 0.687E-04 -.497E-03 0.771E-04
0.788E+02 -.113E+03 -.110E+02 -.868E+02 0.114E+03 0.118E+02 0.804E+01 -.159E+01 -.694E+00 0.179E-03 0.130E-02 0.233E-04
-.647E+02 -.124E+03 -.459E+02 0.712E+02 0.126E+03 0.507E+02 -.648E+01 -.221E+01 -.479E+01 -.186E-04 0.246E-02 0.699E-03
0.379E+02 -.418E+02 -.669E+02 -.423E+02 0.401E+02 0.737E+02 0.426E+01 0.181E+01 -.664E+01 0.171E-04 -.802E-04 0.887E-03
-----------------------------------------------------------------------------------------------
0.113E+03 -.175E+02 -.299E+02 -.497E-13 -.284E-12 -.568E-13 -.113E+03 0.175E+02 0.300E+02 -.232E-01 0.226E-01 -.758E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22236 6.24917 1.96754 0.004595 0.036305 -0.006634
1.22571 8.19468 0.63830 0.035243 0.059712 -0.030804
3.12447 6.25726 3.37094 0.040957 0.030415 0.016308
3.14654 8.21289 4.68803 0.026576 0.065181 0.013241
1.45879 14.19622 1.52529 0.079518 -0.034418 0.098004
2.52286 14.20803 4.15935 -0.015146 0.067907 -0.088043
1.31143 11.98800 0.66633 0.073828 0.104255 0.122366
3.20881 12.02548 4.73052 0.008321 0.045641 -0.067958
1.23442 10.10165 2.02583 0.018058 -0.046609 0.047949
1.24014 4.27060 0.65769 0.013903 -0.002817 -0.032614
3.19660 10.14475 3.30628 0.051918 -0.012400 0.003828
3.15267 4.27992 4.69730 0.033123 -0.006348 0.014932
5.04384 6.23551 1.99168 0.026882 0.008620 -0.033204
5.05634 8.15537 0.63692 0.046873 0.004178 -0.034609
6.97394 6.27352 3.35861 -0.012669 0.050833 0.046432
6.96724 8.21553 4.70001 0.037216 0.072270 -0.008913
0.26943 14.15372 3.57121 -0.016256 0.016432 -0.155182
5.18859 12.06092 0.58526 -0.066926 0.019246 0.110714
7.10841 12.18499 4.64432 0.043958 -0.075193 0.037419
5.11422 10.10863 1.92649 0.041212 -0.055168 0.034179
5.07162 4.26673 0.65818 0.004192 0.038700 -0.013243
6.97918 10.17908 3.36581 0.035659 -0.079806 0.012550
6.99038 4.30007 4.69571 -0.006355 -0.016552 0.019469
5.24087 13.30501 1.73265 0.146244 -0.025517 -0.232997
7.31654 15.63962 4.02946 -0.253345 0.080066 0.026533
1.31214 2.96619 1.72831 -0.039466 -0.055286 0.061388
3.23492 2.98107 3.61785 -0.028939 -0.051693 -0.064033
5.14790 2.95333 1.72195 -0.028248 -0.005363 0.039598
7.06296 3.00721 3.60968 -0.040589 -0.067614 -0.066397
3.96929 15.94624 1.93294 -0.104455 0.063196 -0.249210
3.06746 15.07560 2.41720 -0.126955 -0.158171 -0.009279
0.55273 2.90875 2.38780 0.041582 -0.009819 -0.023736
2.47260 2.90158 2.96615 0.034449 0.003849 0.016981
4.39248 2.90151 2.38548 0.022059 -0.040820 -0.025165
6.29967 2.93611 2.95680 0.040331 -0.039130 0.016844
6.36158 15.79881 4.09588 0.014932 -0.163436 0.119545
4.70854 16.18741 2.51401 -0.000521 0.104235 0.065035
4.72102 13.06432 2.52179 -0.181758 0.075119 0.218706
-----------------------------------------------------------------------------------
total drift: 0.008455 -0.026470 0.067658
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -207.6169869872 eV
energy without entropy= -207.6190807685 energy(sigma->0) = -207.61768491
d Force = 0.1514037E-01[ 0.110E-01, 0.193E-01] d Energy = 0.1516705E-01-0.267E-04
d Force = 0.1054938E+02[ 0.105E+02, 0.106E+02] d Ewald = 0.1054942E+02-0.470E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.015167 1 .order -0.015140 -0.019328 -0.010952
(g-gl).g = 0.632E-01 g.g = 0.625E-01 gl.gl = 0.700E-01
g(Force) = 0.625E-01 g(Stress)= 0.000E+00 ortho = 0.304E-02
gamma = 0.90265
trial = 0.29627
opt step = 0.68367 (harmonic = 0.68367) maximal distance =0.02029853
next E = -207.624121 (d E = -0.02230)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1366958E-02 (-0.1923671E+00)
number of electron 143.9999931 magnetization
augmentation part -0.5742709 magnetization
free energy = -0.207618348878E+03 energy without entropy= -0.207620440430E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 2) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.6156839E-02 (-0.6875567E-02)
number of electron 143.9999931 magnetization
augmentation part -0.5720770 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8714
0.8714
free energy = -0.207624505717E+03 energy without entropy= -0.207626593695E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 3) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.4233470E-03 (-0.2362214E-03)
number of electron 143.9999931 magnetization
augmentation part -0.5714646 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2428
1.0914 1.3943
free energy = -0.207624082370E+03 energy without entropy= -0.207626172592E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 4) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.1989420E-04 (-0.1077724E-03)
number of electron 143.9999931 magnetization
augmentation part -0.5731706 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3519
2.0533 1.0011 1.0011
free energy = -0.207624062476E+03 energy without entropy= -0.207626154590E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 5) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.2200232E-04 (-0.2706714E-04)
number of electron 143.9999931 magnetization
augmentation part -0.5730480 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3383
2.4175 0.8721 1.0318 1.0318
free energy = -0.207624084478E+03 energy without entropy= -0.207626174013E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 6) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.8173431E-05 (-0.6669367E-05)
number of electron 143.9999931 magnetization
augmentation part -0.5730480 magnetization
free energy = -0.207624092652E+03 energy without entropy= -0.207626181916E+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 -88.6327 2 -88.6711 3 -88.6429 4 -88.6909 5 -88.3985
6 -88.3098 7 -88.5553 8 -88.5156 9 -88.5466 10 -89.0170
11 -88.6869 12 -89.0342 13 -88.6257 14 -88.6221 15 -88.6480
16 -88.6600 17 -89.0879 18 -89.1258 19 -88.6765 20 -88.5679
21 -89.0358 22 -88.6851 23 -89.0381 24 -76.0136 25 -76.0057
26 -75.8731 27 -75.8908 28 -75.8898 29 -75.8941 30 -76.9373
31 -32.9303 32 -39.1732 33 -39.2090 34 -39.2043 35 -39.2031
36 -40.3480 37 -41.0200 38 -40.0600
E-fermi : 0.5377 XC(G=0): -5.6001 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.5238 2.00000
2 -20.6261 2.00000
3 -20.3014 2.00000
4 -20.2724 2.00000
5 -20.0937 2.00000
6 -20.0855 2.00000
7 -19.5866 2.00000
8 -11.2682 2.00000
9 -10.8036 2.00000
10 -10.3246 2.00000
11 -9.8014 2.00000
12 -9.4649 2.00000
13 -9.2516 2.00000
14 -9.2261 2.00000
15 -8.9366 2.00000
16 -8.8427 2.00000
17 -8.7651 2.00000
18 -8.5478 2.00000
19 -8.1795 2.00000
20 -8.0463 2.00000
21 -8.0398 2.00000
22 -7.8711 2.00000
23 -7.4912 2.00000
24 -7.1950 2.00000
25 -7.0463 2.00000
26 -6.8097 2.00000
27 -6.5124 2.00000
28 -6.3277 2.00000
29 -6.2377 2.00000
30 -5.9296 2.00000
31 -5.7011 2.00000
32 -5.5071 2.00000
33 -5.3602 2.00000
34 -5.2537 2.00000
35 -4.9856 2.00000
36 -4.8825 2.00000
37 -4.7126 2.00000
38 -4.5010 2.00000
39 -4.3473 2.00000
40 -3.9309 2.00000
41 -3.9228 2.00000
42 -3.8944 2.00000
43 -3.8612 2.00000
44 -3.6942 2.00000
45 -3.6156 2.00000
46 -3.5089 2.00000
47 -3.4980 2.00000
48 -3.4858 2.00000
49 -3.3476 2.00000
50 -3.2374 2.00000
51 -2.9862 2.00000
52 -2.9584 2.00000
53 -2.8626 2.00000
54 -2.6535 2.00000
55 -2.5049 2.00000
56 -2.4031 2.00000
57 -2.1977 2.00000
58 -2.1359 2.00000
59 -2.0826 2.00000
60 -1.9785 2.00000
61 -1.6434 2.00000
62 -1.5326 2.00000
63 -1.4615 2.00000
64 -1.4101 2.00000
65 -1.1707 2.00000
66 -1.1520 2.00000
67 -0.8110 2.00000
68 -0.5232 2.00000
69 -0.4259 2.00000
70 -0.3475 2.00000
71 0.0071 2.00114
72 0.3704 1.99778
73 1.3884 -0.00000
74 1.4716 -0.00000
75 1.5779 -0.00000
76 1.7219 -0.00000
77 1.8683 -0.00000
78 1.9057 -0.00000
79 1.9534 -0.00000
80 2.0644 -0.00000
81 2.2287 -0.00000
82 2.4928 -0.00000
83 2.6610 -0.00000
84 2.7571 -0.00000
85 2.9877 -0.00000
86 3.1634 -0.00000
87 3.2662 -0.00000
88 3.3160 -0.00000
89 3.3598 -0.00000
90 3.4529 -0.00000
91 3.4752 -0.00000
92 3.7211 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.5235 2.00000
2 -20.4740 2.00000
3 -20.4600 2.00000
4 -20.3010 2.00000
5 -20.2726 2.00000
6 -19.7340 2.00000
7 -19.7227 2.00000
8 -10.8830 2.00000
9 -10.6901 2.00000
10 -10.5146 2.00000
11 -10.0466 2.00000
12 -9.9580 2.00000
13 -9.7032 2.00000
14 -9.2987 2.00000
15 -9.1299 2.00000
16 -8.5821 2.00000
17 -8.5027 2.00000
18 -8.2768 2.00000
19 -8.2730 2.00000
20 -8.0757 2.00000
21 -7.7831 2.00000
22 -7.4180 2.00000
23 -7.3931 2.00000
24 -7.2246 2.00000
25 -7.0817 2.00000
26 -6.6969 2.00000
27 -6.4409 2.00000
28 -6.4118 2.00000
29 -6.3827 2.00000
30 -6.0168 2.00000
31 -5.8152 2.00000
32 -5.5122 2.00000
33 -5.1851 2.00000
34 -5.0617 2.00000
35 -4.7903 2.00000
36 -4.5982 2.00000
37 -4.3493 2.00000
38 -4.3045 2.00000
39 -4.2884 2.00000
40 -4.0996 2.00000
41 -3.9725 2.00000
42 -3.8100 2.00000
43 -3.7897 2.00000
44 -3.7549 2.00000
45 -3.7231 2.00000
46 -3.6153 2.00000
47 -3.5377 2.00000
48 -3.4229 2.00000
49 -3.2714 2.00000
50 -3.2221 2.00000
51 -2.9557 2.00000
52 -2.8954 2.00000
53 -2.7484 2.00000
54 -2.6753 2.00000
55 -2.6218 2.00000
56 -2.5403 2.00000
57 -2.4162 2.00000
58 -2.1966 2.00000
59 -2.0529 2.00000
60 -2.0403 2.00000
61 -2.0188 2.00000
62 -1.8955 2.00000
63 -1.7609 2.00000
64 -1.6387 2.00000
65 -1.4345 2.00000
66 -1.2425 2.00000
67 -1.1940 2.00000
68 -1.1085 2.00000
69 -1.0601 2.00000
70 -0.7110 2.00000
71 -0.4130 2.00000
72 -0.3242 2.00000
73 1.3651 -0.00000
74 1.5457 -0.00000
75 1.6809 -0.00000
76 1.9014 -0.00000
77 2.0818 -0.00000
78 2.3000 -0.00000
79 2.3925 -0.00000
80 2.7804 -0.00000
81 2.9140 -0.00000
82 2.9250 -0.00000
83 3.1957 -0.00000
84 3.3263 -0.00000
85 3.4489 -0.00000
86 3.4968 -0.00000
87 3.5613 -0.00000
88 3.6605 -0.00000
89 3.7941 -0.00000
90 3.8076 -0.00000
91 4.0363 -0.00000
92 4.2135 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.5234 2.00000
2 -20.5949 2.00000
3 -20.2974 2.00000
4 -20.2737 2.00000
5 -20.0917 2.00000
6 -20.0836 2.00000
7 -19.6297 2.00000
8 -10.8182 2.00000
9 -10.4512 2.00000
10 -10.0694 2.00000
11 -9.7645 2.00000
12 -9.4523 2.00000
13 -9.3377 2.00000
14 -9.2409 2.00000
15 -9.1516 2.00000
16 -9.1428 2.00000
17 -8.9150 2.00000
18 -8.8021 2.00000
19 -8.5023 2.00000
20 -8.2607 2.00000
21 -8.2117 2.00000
22 -7.9498 2.00000
23 -7.6542 2.00000
24 -7.2452 2.00000
25 -7.1649 2.00000
26 -6.8905 2.00000
27 -6.5029 2.00000
28 -6.3326 2.00000
29 -6.0828 2.00000
30 -5.8071 2.00000
31 -5.7632 2.00000
32 -5.7145 2.00000
33 -5.6666 2.00000
34 -5.3315 2.00000
35 -5.0917 2.00000
36 -4.9664 2.00000
37 -4.7104 2.00000
38 -4.6161 2.00000
39 -4.4748 2.00000
40 -4.4585 2.00000
41 -4.1985 2.00000
42 -4.0885 2.00000
43 -3.8531 2.00000
44 -3.7312 2.00000
45 -3.6617 2.00000
46 -3.5839 2.00000
47 -3.4845 2.00000
48 -3.3924 2.00000
49 -3.3668 2.00000
50 -3.0662 2.00000
51 -2.7399 2.00000
52 -2.6483 2.00000
53 -2.6072 2.00000
54 -2.4872 2.00000
55 -2.3096 2.00000
56 -2.0666 2.00000
57 -1.8977 2.00000
58 -1.7532 2.00000
59 -1.6507 2.00000
60 -1.6244 2.00000
61 -1.5494 2.00000
62 -1.3014 2.00000
63 -1.2085 2.00000
64 -1.0891 2.00000
65 -0.9481 2.00000
66 -0.8042 2.00000
67 -0.6688 2.00000
68 -0.6197 2.00000
69 -0.5362 2.00000
70 -0.3077 2.00000
71 -0.2258 2.00000
72 -0.0825 2.00011
73 1.5589 -0.00000
74 1.6096 -0.00000
75 2.1179 -0.00000
76 2.1933 -0.00000
77 2.2809 -0.00000
78 2.3593 -0.00000
79 2.4814 -0.00000
80 2.5209 -0.00000
81 2.6361 -0.00000
82 2.7260 -0.00000
83 2.7898 -0.00000
84 2.9911 -0.00000
85 3.1250 -0.00000
86 3.2799 -0.00000
87 3.3622 -0.00000
88 3.4712 -0.00000
89 3.5297 -0.00000
90 3.7816 -0.00000
91 3.8893 -0.00000
92 3.9521 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.5230 2.00000
2 -20.4500 2.00000
3 -20.4359 2.00000
4 -20.2970 2.00000
5 -20.2738 2.00000
6 -19.7618 2.00000
7 -19.7503 2.00000
8 -10.4810 2.00000
9 -10.2656 2.00000
10 -10.1557 2.00000
11 -9.8492 2.00000
12 -9.7666 2.00000
13 -9.5758 2.00000
14 -9.3357 2.00000
15 -9.1876 2.00000
16 -8.9586 2.00000
17 -8.9393 2.00000
18 -8.9112 2.00000
19 -8.8479 2.00000
20 -8.3532 2.00000
21 -8.3431 2.00000
22 -8.1338 2.00000
23 -7.5760 2.00000
24 -7.1679 2.00000
25 -7.1522 2.00000
26 -6.7182 2.00000
27 -6.2463 2.00000
28 -5.9277 2.00000
29 -5.7330 2.00000
30 -5.6634 2.00000
31 -5.4742 2.00000
32 -5.3486 2.00000
33 -5.3279 2.00000
34 -5.0942 2.00000
35 -4.9525 2.00000
36 -4.7987 2.00000
37 -4.6680 2.00000
38 -4.4291 2.00000
39 -4.3470 2.00000
40 -4.1872 2.00000
41 -4.0941 2.00000
42 -4.0454 2.00000
43 -4.0013 2.00000
44 -3.9226 2.00000
45 -3.8269 2.00000
46 -3.6609 2.00000
47 -3.4498 2.00000
48 -3.3468 2.00000
49 -3.3159 2.00000
50 -3.1424 2.00000
51 -3.1009 2.00000
52 -3.0298 2.00000
53 -2.8760 2.00000
54 -2.7296 2.00000
55 -2.7050 2.00000
56 -2.5133 2.00000
57 -2.2886 2.00000
58 -2.1285 2.00000
59 -2.0721 2.00000
60 -1.9116 2.00000
61 -1.7179 2.00000
62 -1.5469 2.00000
63 -1.5053 2.00000
64 -1.3930 2.00000
65 -1.2449 2.00000
66 -1.0151 2.00000
67 -0.9535 2.00000
68 -0.8435 2.00000
69 -0.6292 2.00000
70 -0.4695 2.00000
71 -0.2491 2.00000
72 -0.0311 2.00043
73 1.7179 -0.00000
74 2.1966 -0.00000
75 2.3640 -0.00000
76 2.5102 -0.00000
77 2.5754 -0.00000
78 2.6609 -0.00000
79 2.7295 -0.00000
80 2.8634 -0.00000
81 3.0211 -0.00000
82 3.1145 -0.00000
83 3.2464 -0.00000
84 3.4431 -0.00000
85 3.4827 -0.00000
86 3.6279 -0.00000
87 3.7041 -0.00000
88 3.8928 -0.00000
89 3.9973 -0.00000
90 4.0231 -0.00000
91 4.1738 -0.00000
92 4.2168 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.052 26.584 0.001 0.001 -0.000 0.002 0.002 -0.000
26.584 37.099 0.001 0.001 -0.000 0.003 0.002 -0.000
0.001 0.001 4.275 -0.000 -0.000 7.970 -0.001 -0.000
0.001 0.001 -0.000 4.275 0.000 -0.001 7.970 0.000
-0.000 -0.000 -0.000 0.000 4.275 -0.000 0.000 7.970
0.002 0.003 7.970 -0.001 -0.000 14.871 -0.001 -0.000
0.002 0.002 -0.001 7.970 0.000 -0.001 14.871 0.000
-0.000 -0.000 -0.000 0.000 7.970 -0.000 0.000 14.871
total augmentation occupancy for first ion, spin component: 1
5.625 -2.116 0.001 0.036 0.004 0.000 -0.010 -0.002
-2.116 0.909 -0.014 -0.037 -0.003 0.003 0.008 0.001
0.001 -0.014 3.012 0.017 -0.005 -0.677 -0.002 0.001
0.036 -0.037 0.017 2.928 -0.004 -0.002 -0.659 0.001
0.004 -0.003 -0.005 -0.004 2.928 0.001 0.001 -0.652
0.000 0.003 -0.677 -0.002 0.001 0.161 0.000 -0.000
-0.010 0.008 -0.002 -0.659 0.001 0.000 0.156 -0.000
-0.002 0.001 0.001 0.001 -0.652 -0.000 -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 54.17790 54.17790 54.17790
Ewald 13304.71290-15977.48767 13200.60072 39.20236 69.79533 -68.65002
Hartree 14735.30738-13475.81254 14585.31613 -10.48440 27.31535 -15.63784
E(xc) -533.87683 -534.90572 -533.26499 0.22934 0.04019 -0.13550
Local -29827.69962 27622.34025-29579.78568 -20.26587 -89.80649 78.51691
n-local 696.48662 693.10172 687.91833 1.80800 0.92962 -3.64339
augment -88.15950 -83.45713 -85.39138 -0.63761 -0.37721 0.61053
Kinetic 1662.57417 1698.29568 1665.48075 -12.65977 -7.62020 9.76501
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 3.5230150 -3.7475142 -4.9482151 -2.8079476 0.2765876 0.8257044
in kB 5.3673641 -5.7093918 -7.5386770 -4.2779486 0.4213852 1.2579725
external PRESSURE = -2.6269015 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
-----------------------------------------------------------------------------------------------
0.957E-01 0.917E+02 0.318E+01 -.752E-01 -.921E+02 -.348E+01 -.160E-01 0.443E+00 0.304E+00 0.181E-03 -.154E-03 -.510E-04
-.325E+00 0.910E+01 0.261E+00 0.183E+00 -.901E+01 -.364E+00 0.178E+00 -.663E-01 0.561E-01 -.123E-03 0.108E-02 0.584E-03
0.821E+00 0.915E+02 -.339E+01 -.765E+00 -.918E+02 0.363E+01 -.359E-01 0.405E+00 -.219E+00 0.122E-02 -.471E-03 -.489E-03
0.149E+01 0.740E+01 0.128E+01 -.135E+01 -.757E+01 -.983E+00 -.121E+00 0.221E+00 -.286E+00 0.145E-02 0.553E-03 0.442E-03
0.288E+02 -.316E+03 0.328E+02 -.279E+02 0.317E+03 -.306E+02 -.760E+00 -.186E+01 -.225E+01 -.102E-02 0.788E-02 0.173E-02
-.191E+02 -.318E+03 -.384E+02 0.179E+02 0.320E+03 0.362E+02 0.129E+01 -.166E+01 0.205E+01 -.891E-03 0.700E-02 -.650E-04
0.502E+01 -.170E+03 -.959E+01 -.454E+01 0.170E+03 0.887E+01 -.389E+00 0.339E+00 0.845E+00 -.107E-02 0.688E-03 0.495E-03
-.263E+01 -.174E+03 0.111E+02 0.244E+01 0.174E+03 -.937E+01 0.158E+00 0.231E-01 -.179E+01 0.166E-02 0.105E-02 -.905E-03
0.687E+00 -.777E+02 -.156E+01 -.706E+00 0.784E+02 0.112E+01 0.581E-01 -.735E+00 0.450E+00 -.961E-03 -.123E-02 0.483E-03
0.219E+01 0.190E+03 0.512E+02 -.217E+01 -.189E+03 -.527E+02 -.837E-02 -.146E+01 0.152E+01 0.111E-03 -.780E-03 -.856E-04
0.184E+01 -.801E+02 -.150E+01 -.217E+01 0.800E+02 0.138E+01 0.355E+00 0.108E+00 0.152E+00 0.156E-02 -.569E-03 -.729E-03
0.248E+01 0.189E+03 -.510E+02 -.254E+01 -.187E+03 0.526E+02 0.824E-01 -.132E+01 -.159E+01 0.644E-03 -.503E-03 0.244E-03
0.414E+00 0.933E+02 0.240E+01 -.398E+00 -.936E+02 -.275E+01 0.234E-01 0.306E+00 0.339E+00 -.111E-03 0.175E-03 0.384E-04
0.780E+00 0.139E+02 -.412E+00 -.610E+00 -.136E+02 0.106E+00 -.128E+00 -.296E+00 0.268E+00 0.430E-03 0.667E-03 -.153E-03
-.166E+00 0.901E+02 -.297E+01 0.151E+00 -.905E+02 0.325E+01 0.150E-01 0.414E+00 -.227E+00 -.921E-03 0.137E-03 -.324E-03
-.129E+01 0.754E+01 0.178E+01 0.109E+01 -.760E+01 -.132E+01 0.263E+00 0.863E-01 -.459E+00 -.106E-02 0.176E-02 -.332E-03
-.411E+01 -.240E+03 0.216E+02 0.814E+01 0.239E+03 -.222E+02 -.405E+01 0.799E+00 0.472E+00 0.695E-03 0.586E-02 -.201E-02
-.300E+01 -.133E+03 0.603E+02 0.251E+01 0.131E+03 -.604E+02 0.457E+00 0.174E+01 0.176E+00 0.322E-03 -.529E-03 -.944E-04
0.245E+01 -.186E+03 0.727E+01 -.213E+01 0.186E+03 -.590E+01 -.300E+00 0.193E+00 -.133E+01 -.512E-04 -.383E-03 -.777E-03
0.957E-02 -.675E+02 -.685E+00 0.114E+00 0.681E+02 0.300E+00 -.103E+00 -.655E+00 0.397E+00 0.103E-02 -.512E-03 0.648E-03
0.234E+01 0.190E+03 0.507E+02 -.239E+01 -.188E+03 -.522E+02 0.532E-01 -.149E+01 0.148E+01 -.226E-03 -.249E-03 -.441E-03
-.149E+01 -.825E+02 -.493E+01 0.177E+01 0.820E+02 0.412E+01 -.231E+00 0.428E+00 0.852E+00 -.589E-03 -.912E-03 -.400E-04
0.261E+01 0.187E+03 -.516E+02 -.254E+01 -.186E+03 0.532E+02 -.734E-01 -.123E+01 -.153E+01 -.535E-03 -.571E-03 0.334E-03
-.476E+02 -.435E+03 0.458E+01 0.687E+02 0.465E+03 -.145E+02 -.212E+02 -.303E+02 0.101E+02 0.213E-01 0.564E-02 0.118E-02
-.948E+01 -.632E+03 -.291E+02 0.385E+02 0.653E+03 0.349E+02 -.294E+02 -.218E+02 -.568E+01 -.159E-01 -.312E-02 -.609E-02
-.259E+02 0.618E+03 0.505E+02 0.490E+02 -.640E+03 -.568E+02 -.231E+02 0.215E+02 0.637E+01 0.450E-03 -.500E-02 0.126E-02
-.257E+02 0.614E+03 -.500E+02 0.493E+02 -.634E+03 0.562E+02 -.236E+02 0.206E+02 -.626E+01 0.413E-03 -.262E-02 -.171E-02
-.254E+02 0.621E+03 0.515E+02 0.484E+02 -.643E+03 -.584E+02 -.231E+02 0.220E+02 0.693E+01 -.277E-02 -.929E-02 -.264E-02
-.253E+02 0.611E+03 -.505E+02 0.486E+02 -.631E+03 0.566E+02 -.233E+02 0.207E+02 -.611E+01 0.304E-03 -.730E-02 -.229E-02
-.281E+02 -.653E+03 0.730E+02 0.227E+02 0.667E+03 -.112E+03 0.515E+01 -.137E+02 0.387E+02 -.337E-01 0.233E-01 0.247E-02
0.661E+02 -.220E+03 -.325E+02 -.686E+02 0.217E+03 0.342E+02 0.217E+01 0.297E+01 -.164E+01 -.237E-02 0.998E-02 -.119E-02
0.406E+02 0.106E+03 -.309E+02 -.458E+02 -.106E+03 0.356E+02 0.520E+01 0.610E+00 -.465E+01 0.134E-04 -.410E-03 -.861E-05
0.415E+02 0.107E+03 0.307E+02 -.467E+02 -.108E+03 -.353E+02 0.527E+01 0.770E+00 0.465E+01 0.796E-05 -.329E-03 -.936E-04
0.408E+02 0.105E+03 -.317E+02 -.460E+02 -.106E+03 0.364E+02 0.520E+01 0.585E+00 -.472E+01 -.612E-04 -.494E-03 -.625E-04
0.412E+02 0.105E+03 0.303E+02 -.464E+02 -.106E+03 -.350E+02 0.525E+01 0.711E+00 0.463E+01 0.362E-04 -.475E-03 0.822E-04
0.787E+02 -.112E+03 -.121E+02 -.866E+02 0.114E+03 0.130E+02 0.799E+01 -.151E+01 -.797E+00 -.318E-04 0.161E-02 0.111E-04
-.658E+02 -.125E+03 -.462E+02 0.728E+02 0.127E+03 0.515E+02 -.671E+01 -.233E+01 -.493E+01 -.889E-04 0.306E-02 0.878E-03
0.380E+02 -.424E+02 -.654E+02 -.421E+02 0.409E+02 0.716E+02 0.416E+01 0.171E+01 -.635E+01 0.147E-03 0.178E-04 0.924E-03
-----------------------------------------------------------------------------------------------
0.113E+03 -.172E+02 -.299E+02 0.142E-13 -.128E-12 0.853E-13 -.113E+03 0.172E+02 0.299E+02 -.305E-01 0.345E-01 -.878E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22297 6.24814 1.96669 0.004436 0.044770 -0.001459
1.22841 8.19759 0.63895 0.035784 0.027213 -0.047479
3.12706 6.25548 3.37039 0.021003 0.052485 0.023732
3.15021 8.21427 4.68787 0.017317 0.053627 0.009105
1.45203 14.20192 1.53060 0.101420 -0.094985 0.025170
2.51780 14.21266 4.15900 0.020316 0.071119 -0.121776
1.31873 11.98955 0.66693 0.089994 0.107613 0.127631
3.21840 12.03145 4.72862 -0.032155 0.052979 -0.055768
1.23868 10.10078 2.02896 0.038407 -0.010238 0.014953
1.24078 4.26800 0.65683 0.012210 0.010912 -0.023932
3.20360 10.14733 3.30644 0.029822 -0.014508 0.023267
3.15417 4.27822 4.69740 0.022886 -0.000059 0.012102
5.04432 6.23576 1.98942 0.038547 -0.002329 -0.019360
5.05880 8.15735 0.63762 0.042709 0.001923 -0.039130
6.97332 6.27160 3.35909 -0.001624 0.062800 0.050038
6.96837 8.21758 4.69982 0.053268 0.031400 -0.006855
0.26585 14.15543 3.56773 -0.021717 -0.114084 -0.104582
5.19502 12.06396 0.58724 -0.041140 -0.003077 0.077186
7.11717 12.17644 4.64361 0.018416 -0.000624 0.041113
5.11829 10.11122 1.92591 0.021588 -0.066151 0.011055
5.07188 4.26463 0.65884 0.004887 0.037267 -0.020540
6.98128 10.17558 3.36220 0.048468 -0.067578 0.034461
6.98995 4.29648 4.69581 0.002800 -0.000809 0.020292
5.24717 13.30568 1.73536 -0.096687 -0.098171 0.151974
7.30994 15.63532 4.02771 -0.392602 0.173598 0.054961
1.31237 2.96465 1.72891 -0.041447 -0.052631 0.060558
3.23494 2.98025 3.61707 -0.024362 -0.056810 -0.063231
5.14712 2.95009 1.72108 -0.019765 -0.000396 0.044196
7.06349 3.00470 3.60866 -0.046506 -0.068920 -0.066310
3.95936 15.95079 1.93227 -0.290742 0.086411 -0.602784
3.06171 15.08309 2.41311 -0.275746 -0.302372 0.113375
0.55248 2.90832 2.38829 0.045707 -0.012189 -0.025500
2.47237 2.90153 2.96543 0.034117 0.003136 0.016819
4.39274 2.89803 2.38563 0.015474 -0.038013 -0.023936
6.29974 2.93391 2.95636 0.040656 -0.042548 0.015183
6.35283 15.78685 4.10739 0.106438 -0.173743 0.113610
4.69276 16.19453 2.50423 0.357479 0.222545 0.338389
4.71256 13.06634 2.52809 0.060340 0.180437 -0.156527
-----------------------------------------------------------------------------------
total drift: 0.005971 -0.020410 0.048419
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -207.6240926519 eV
energy without entropy= -207.6261819161 energy(sigma->0) = -207.62478907
d Force = 0.7085321E-02[-0.151E-03, 0.143E-01] d Energy = 0.7105665E-02-0.203E-04
d Force = 0.1377419E+02[ 0.138E+02, 0.138E+02] d Ewald = 0.1377430E+02-0.105E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.7232893E-02 (-0.1735976E+00)
number of electron 143.9999926 magnetization
augmentation part -0.5729231 magnetization
free energy = -0.207631317371E+03 energy without entropy= -0.207633393993E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 2) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.5765744E-02 (-0.6473333E-02)
number of electron 143.9999926 magnetization
augmentation part -0.5724478 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8768
0.8768
free energy = -0.207637083115E+03 energy without entropy= -0.207639162138E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 3) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.1876844E-03 (-0.1575008E-03)
number of electron 143.9999926 magnetization
augmentation part -0.5725408 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3219
1.3219 1.3219
free energy = -0.207636895431E+03 energy without entropy= -0.207638976332E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 4) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.3706037E-04 (-0.5880168E-04)
number of electron 143.9999926 magnetization
augmentation part -0.5735104 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3530
2.1891 0.9797 0.8901
free energy = -0.207636858370E+03 energy without entropy= -0.207638939438E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 5) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.4802849E-04 (-0.3180781E-04)
number of electron 143.9999926 magnetization
augmentation part -0.5737510 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3022
2.3264 0.8993 0.9916 0.9916
free energy = -0.207636906399E+03 energy without entropy= -0.207638987079E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 6) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.4579542E-05 (-0.8140020E-05)
number of electron 143.9999926 magnetization
augmentation part -0.5737510 magnetization
free energy = -0.207636901819E+03 energy without entropy= -0.207638982396E+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 -88.6359 2 -88.6747 3 -88.6464 4 -88.6935 5 -88.3979
6 -88.3136 7 -88.5602 8 -88.5225 9 -88.5508 10 -89.0206
11 -88.6918 12 -89.0375 13 -88.6291 14 -88.6245 15 -88.6510
16 -88.6626 17 -89.0900 18 -89.1278 19 -88.6773 20 -88.5704
21 -89.0391 22 -88.6870 23 -89.0420 24 -76.0156 25 -75.9986
26 -75.8688 27 -75.8871 28 -75.8856 29 -75.8925 30 -76.9266
31 -32.9194 32 -39.1792 33 -39.2139 34 -39.2075 35 -39.2140
36 -40.3898 37 -40.9379 38 -40.0261
E-fermi : 0.5359 XC(G=0): -5.6037 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.4859 2.00000
2 -20.6264 2.00000
3 -20.2974 2.00000
4 -20.2751 2.00000
5 -20.0940 2.00000
6 -20.0835 2.00000
7 -19.5843 2.00000
8 -11.2697 2.00000
9 -10.8039 2.00000
10 -10.3255 2.00000
11 -9.7760 2.00000
12 -9.4559 2.00000
13 -9.2521 2.00000
14 -9.2272 2.00000
15 -8.9353 2.00000
16 -8.8435 2.00000
17 -8.7663 2.00000
18 -8.5491 2.00000
19 -8.1772 2.00000
20 -8.0486 2.00000
21 -8.0420 2.00000
22 -7.8712 2.00000
23 -7.4956 2.00000
24 -7.1975 2.00000
25 -7.0456 2.00000
26 -6.8099 2.00000
27 -6.5126 2.00000
28 -6.3287 2.00000
29 -6.2372 2.00000
30 -5.9289 2.00000
31 -5.7015 2.00000
32 -5.5063 2.00000
33 -5.3602 2.00000
34 -5.2551 2.00000
35 -4.9829 2.00000
36 -4.8787 2.00000
37 -4.7055 2.00000
38 -4.4982 2.00000
39 -4.3483 2.00000
40 -3.9279 2.00000
41 -3.9207 2.00000
42 -3.8912 2.00000
43 -3.8614 2.00000
44 -3.6953 2.00000
45 -3.6111 2.00000
46 -3.5066 2.00000
47 -3.4991 2.00000
48 -3.4829 2.00000
49 -3.3447 2.00000
50 -3.2368 2.00000
51 -2.9886 2.00000
52 -2.9612 2.00000
53 -2.8631 2.00000
54 -2.6557 2.00000
55 -2.5048 2.00000
56 -2.4044 2.00000
57 -2.2005 2.00000
58 -2.1372 2.00000
59 -2.0845 2.00000
60 -1.9789 2.00000
61 -1.6449 2.00000
62 -1.5342 2.00000
63 -1.4626 2.00000
64 -1.4120 2.00000
65 -1.1724 2.00000
66 -1.1547 2.00000
67 -0.8143 2.00000
68 -0.5276 2.00000
69 -0.4341 2.00000
70 -0.3501 2.00000
71 0.0049 2.00113
72 0.3685 1.99791
73 1.3870 -0.00000
74 1.4716 -0.00000
75 1.5750 -0.00000
76 1.7185 -0.00000
77 1.8670 -0.00000
78 1.9018 -0.00000
79 1.9534 -0.00000
80 2.0605 -0.00000
81 2.2268 -0.00000
82 2.4893 -0.00000
83 2.6609 -0.00000
84 2.7576 -0.00000
85 2.9879 -0.00000
86 3.1627 -0.00000
87 3.2638 -0.00000
88 3.3142 -0.00000
89 3.3574 -0.00000
90 3.4496 -0.00000
91 3.4731 -0.00000
92 3.7147 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.4857 2.00000
2 -20.4741 2.00000
3 -20.4597 2.00000
4 -20.2971 2.00000
5 -20.2752 2.00000
6 -19.7321 2.00000
7 -19.7209 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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26.584 37.099 0.001 0.001 -0.000 0.003 0.002 -0.000
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total augmentation occupancy for first ion, spin component: 1
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-0.002 0.001 0.001 0.001 -0.650 -0.000 -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 54.17790 54.17790 54.17790
Ewald 13294.70070-15968.84516 13190.48559 40.25869 69.79386 -70.38766
Hartree 14724.24772-13465.35169 14574.20596 -9.89966 26.99076 -15.95515
E(xc) -533.85368 -534.87825 -533.24372 0.23050 0.03970 -0.14242
Local -29806.34872 27603.00218-29558.59580 -21.86481 -89.32562 80.11806
n-local 696.47796 692.93800 687.96996 1.85867 0.96165 -3.65804
augment -88.17680 -83.44843 -85.39884 -0.64557 -0.38411 0.64118
Kinetic 1662.44795 1698.26175 1665.26608 -12.75987 -7.80000 10.16580
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 3.6730320 -4.1436938 -5.1328785 -2.8220389 0.2762489 0.7817864
in kB 5.5959171 -6.3129772 -7.8200142 -4.2994168 0.4208691 1.1910628
external PRESSURE = -2.8456914 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
-----------------------------------------------------------------------------------------------
0.117E+00 0.917E+02 0.320E+01 -.952E-01 -.921E+02 -.349E+01 -.158E-01 0.450E+00 0.298E+00 0.767E-04 -.431E-03 0.334E-04
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0.216E+01 0.190E+03 0.511E+02 -.214E+01 -.189E+03 -.527E+02 -.505E-02 -.147E+01 0.155E+01 0.557E-04 -.185E-02 0.161E-03
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0.985E-01 -.675E+02 -.570E+00 0.247E-01 0.681E+02 0.185E+00 -.112E+00 -.663E+00 0.386E+00 0.758E-03 -.573E-04 0.536E-03
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-.254E+02 0.621E+03 0.516E+02 0.485E+02 -.643E+03 -.586E+02 -.231E+02 0.219E+02 0.697E+01 -.257E-02 -.759E-02 0.121E-02
-.254E+02 0.610E+03 -.507E+02 0.487E+02 -.631E+03 0.569E+02 -.234E+02 0.207E+02 -.612E+01 -.199E-02 -.931E-02 -.618E-02
-.285E+02 -.652E+03 0.731E+02 0.233E+02 0.666E+03 -.112E+03 0.511E+01 -.138E+02 0.387E+02 -.418E-01 0.120E-01 -.207E-01
0.653E+02 -.220E+03 -.327E+02 -.677E+02 0.217E+03 0.345E+02 0.219E+01 0.298E+01 -.164E+01 -.442E-02 0.321E-02 -.113E-02
0.407E+02 0.106E+03 -.310E+02 -.459E+02 -.106E+03 0.357E+02 0.523E+01 0.605E+00 -.467E+01 0.284E-03 -.328E-03 -.187E-03
0.415E+02 0.107E+03 0.307E+02 -.468E+02 -.108E+03 -.354E+02 0.529E+01 0.765E+00 0.466E+01 0.361E-03 -.253E-03 0.124E-03
0.408E+02 0.106E+03 -.318E+02 -.460E+02 -.106E+03 0.365E+02 0.521E+01 0.591E+00 -.474E+01 0.371E-03 -.308E-03 -.283E-03
0.414E+02 0.105E+03 0.304E+02 -.466E+02 -.106E+03 -.351E+02 0.528E+01 0.711E+00 0.465E+01 0.411E-03 -.384E-03 0.263E-03
0.793E+02 -.112E+03 -.129E+02 -.875E+02 0.113E+03 0.139E+02 0.812E+01 -.146E+01 -.891E+00 0.235E-02 0.165E-03 -.633E-04
-.652E+02 -.125E+03 -.459E+02 0.720E+02 0.127E+03 0.510E+02 -.658E+01 -.230E+01 -.484E+01 0.565E-03 0.138E-02 0.104E-02
0.383E+02 -.429E+02 -.649E+02 -.424E+02 0.414E+02 0.709E+02 0.416E+01 0.165E+01 -.625E+01 0.454E-03 0.324E-04 -.117E-03
-----------------------------------------------------------------------------------------------
0.114E+03 -.171E+02 -.301E+02 -.213E-13 -.675E-12 0.000E+00 -.113E+03 0.170E+02 0.302E+02 -.639E-01 -.182E-02 -.187E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22342 6.24791 1.96611 0.005740 0.048188 0.001693
1.23061 8.19985 0.63889 0.034642 0.008541 -0.049920
3.12903 6.25482 3.37027 0.010546 0.065062 0.022347
3.15288 8.21577 4.68786 0.014537 0.041819 0.004853
1.44850 14.20480 1.53447 0.085711 -0.134625 -0.032350
2.51458 14.21655 4.15750 0.040054 0.050235 -0.112603
1.32463 11.99173 0.66867 0.087330 0.089929 0.119736
3.22459 12.03605 4.72674 -0.048228 0.057486 -0.036237
1.24197 10.10009 2.03124 0.055346 0.020047 -0.008562
1.24133 4.26635 0.65600 0.011148 0.003140 -0.000855
3.20867 10.14893 3.30679 0.007031 -0.016493 0.035391
3.15544 4.27706 4.69759 0.014533 -0.012463 -0.009427
5.04505 6.23590 1.98769 0.045812 -0.005324 -0.004716
5.06091 8.15871 0.63768 0.037108 -0.001969 -0.039141
6.97288 6.27095 3.35994 0.010331 0.063216 0.045415
6.96970 8.21929 4.69962 0.059913 0.002198 -0.002445
0.26319 14.15540 3.56427 -0.073321 -0.103924 -0.030503
5.19895 12.06599 0.58939 -0.024103 -0.019743 0.047238
7.12332 12.17063 4.64356 0.001636 0.043682 0.055045
5.12127 10.11229 1.92564 0.011668 -0.068943 -0.000442
5.07212 4.26359 0.65907 0.007910 0.016003 -0.008818
6.98320 10.17249 3.36011 0.052965 -0.044037 0.049438
6.98969 4.29403 4.69609 0.008290 -0.008432 -0.003013
5.25044 13.30511 1.73879 -0.161878 -0.102489 0.258676
7.30137 15.63422 4.02709 -0.173643 0.088647 0.014691
1.31210 2.96305 1.72994 -0.007486 -0.026419 0.009109
3.23471 2.97910 3.61589 0.007362 -0.036955 -0.018845
5.14639 2.94788 1.72095 0.003673 0.017579 0.011974
7.06336 3.00227 3.60727 -0.016740 -0.043466 -0.013708
3.94959 15.95478 1.92553 -0.114797 0.126627 -0.438325
3.05493 15.08503 2.41151 -0.209863 -0.238602 0.100080
0.55278 2.90790 2.38836 0.014696 -0.016758 -0.000134
2.47258 2.90153 2.96511 0.005484 -0.001184 -0.006071
4.39307 2.89526 2.38549 -0.007333 -0.035884 -0.008491
6.30022 2.93198 2.95623 0.007867 -0.046868 -0.012006
6.34799 15.77692 4.11638 -0.101287 -0.140715 0.133735
4.68578 16.20169 2.50113 0.168279 0.158759 0.186502
4.70744 13.06959 2.53073 0.129069 0.204132 -0.259310
-----------------------------------------------------------------------------------
total drift: 0.006549 -0.031388 0.042014
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -207.6369018194 eV
energy without entropy= -207.6389823961 energy(sigma->0) = -207.63759534
d Force = 0.1287235E-01[ 0.104E-01, 0.153E-01] d Energy = 0.1280917E-01 0.632E-04
d Force = 0.1148486E+02[ 0.115E+02, 0.115E+02] d Ewald = 0.1148484E+02 0.230E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.012809 1 .order -0.012872 -0.015314 -0.010431
(g-gl).g = 0.761E-01 g.g = 0.713E-01 gl.gl = 0.625E-01
g(Force) = 0.713E-01 g(Stress)= 0.000E+00 ortho =-0.389E-03
gamma = 1.21700
trial = 0.21616
opt step = 0.86463 (harmonic = 0.67793) maximal distance =0.03598059
next E = -207.651366 (d E = -0.02727)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.4156555E-01 (-0.1555224E+01)
number of electron 143.9999922 magnetization
augmentation part -0.5737317 magnetization
free energy = -0.207595340850E+03 energy without entropy= -0.207597392660E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 2) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.5275207E-01 (-0.5938234E-01)
number of electron 143.9999922 magnetization
augmentation part -0.5718134 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8613
0.8613
free energy = -0.207648092922E+03 energy without entropy= -0.207650148771E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 3) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) : 0.2013815E-02 (-0.1392035E-02)
number of electron 143.9999922 magnetization
augmentation part -0.5720917 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3306
1.3306 1.3306
free energy = -0.207646079106E+03 energy without entropy= -0.207648140130E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 4) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.4417764E-03 (-0.6930865E-03)
number of electron 143.9999922 magnetization
augmentation part -0.5769242 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3159
2.1367 0.9802 0.8308
free energy = -0.207645637330E+03 energy without entropy= -0.207647699279E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 5) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.3618408E-03 (-0.2976694E-03)
number of electron 143.9999922 magnetization
augmentation part -0.5778912 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2852
2.3135 0.8949 0.9662 0.9662
free energy = -0.207645999171E+03 energy without entropy= -0.207648059836E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 6) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) : 0.4599043E-04 (-0.7926032E-04)
number of electron 143.9999922 magnetization
augmentation part -0.5765899 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3041
2.3838 1.0371 1.0371 1.0312 1.0312
free energy = -0.207645953180E+03 energy without entropy= -0.207648013642E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 7) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.1391073E-04 (-0.1712351E-04)
number of electron 143.9999922 magnetization
augmentation part -0.5762426 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3500
2.5239 1.5113 1.1863 0.8589 1.0098 1.0098
free energy = -0.207645967091E+03 energy without entropy= -0.207648026854E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 8) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.9881782E-05 (-0.4511074E-05)
number of electron 143.9999922 magnetization
augmentation part -0.5762426 magnetization
free energy = -0.207645976973E+03 energy without entropy= -0.207648036880E+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 -88.6484 2 -88.6887 3 -88.6600 4 -88.7046 5 -88.3986
6 -88.3273 7 -88.5787 8 -88.5458 9 -88.5667 10 -89.0347
11 -88.7096 12 -89.0507 13 -88.6423 14 -88.6354 15 -88.6628
16 -88.6740 17 -89.0991 18 -89.1369 19 -88.6824 20 -88.5812
21 -89.0525 22 -88.6963 23 -89.0569 24 -76.0280 25 -75.9899
26 -75.8626 27 -75.8828 28 -75.8803 29 -75.8941 30 -76.8904
31 -32.8906 32 -39.2031 33 -39.2344 34 -39.2226 35 -39.2531
36 -40.5153 37 -40.7009 38 -39.9286
E-fermi : 0.5271 XC(G=0): -5.5963 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3684 2.00000
2 -20.6327 2.00000
3 -20.3273 2.00000
4 -20.2498 2.00000
5 -20.1005 2.00000
6 -20.0830 2.00000
7 -19.5829 2.00000
8 -11.2779 2.00000
9 -10.8091 2.00000
10 -10.3363 2.00000
11 -9.7118 2.00000
12 -9.4156 2.00000
13 -9.2572 2.00000
14 -9.2334 2.00000
15 -8.9346 2.00000
16 -8.8495 2.00000
17 -8.7723 2.00000
18 -8.5555 2.00000
19 -8.1739 2.00000
20 -8.0595 2.00000
21 -8.0523 2.00000
22 -7.8746 2.00000
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24 -7.2080 2.00000
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27 -6.5173 2.00000
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29 -6.2391 2.00000
30 -5.9302 2.00000
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32 -5.5077 2.00000
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52 -2.9732 2.00000
53 -2.8687 2.00000
54 -2.6661 2.00000
55 -2.5079 2.00000
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57 -2.2123 2.00000
58 -2.1445 2.00000
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60 -1.9835 2.00000
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62 -1.5428 2.00000
63 -1.4691 2.00000
64 -1.4210 2.00000
65 -1.1814 2.00000
66 -1.1662 2.00000
67 -0.8277 2.00000
68 -0.5452 2.00000
69 -0.4613 2.00000
70 -0.3593 2.00000
71 -0.0047 2.00111
72 0.3595 1.99820
73 1.3789 -0.00000
74 1.4676 -0.00000
75 1.5619 -0.00000
76 1.7044 -0.00000
77 1.8597 -0.00000
78 1.8853 -0.00000
79 1.9508 -0.00000
80 2.0454 -0.00000
81 2.2182 -0.00000
82 2.4739 -0.00000
83 2.6570 -0.00000
84 2.7549 -0.00000
85 2.9852 -0.00000
86 3.1564 -0.00000
87 3.2524 -0.00000
88 3.3048 -0.00000
89 3.3470 -0.00000
90 3.4360 -0.00000
91 3.4637 -0.00000
92 3.6915 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.3682 2.00000
2 -20.4809 2.00000
3 -20.4639 2.00000
4 -20.3273 2.00000
5 -20.2496 2.00000
6 -19.7325 2.00000
7 -19.7206 2.00000
8 -10.8937 2.00000
9 -10.7089 2.00000
10 -10.5171 2.00000
11 -10.0592 2.00000
12 -9.9290 2.00000
13 -9.5864 2.00000
14 -9.2977 2.00000
15 -9.1311 2.00000
16 -8.5864 2.00000
17 -8.5031 2.00000
18 -8.2870 2.00000
19 -8.2829 2.00000
20 -8.0740 2.00000
21 -7.8057 2.00000
22 -7.4254 2.00000
23 -7.4040 2.00000
24 -7.2324 2.00000
25 -7.1064 2.00000
26 -6.6878 2.00000
27 -6.4487 2.00000
28 -6.4126 2.00000
29 -6.3927 2.00000
30 -6.0304 2.00000
31 -5.8174 2.00000
32 -5.5007 2.00000
33 -5.1793 2.00000
34 -5.0654 2.00000
35 -4.7450 2.00000
36 -4.5926 2.00000
37 -4.3434 2.00000
38 -4.2978 2.00000
39 -4.2784 2.00000
40 -4.1061 2.00000
41 -3.9597 2.00000
42 -3.8057 2.00000
43 -3.7774 2.00000
44 -3.7555 2.00000
45 -3.7209 2.00000
46 -3.6237 2.00000
47 -3.5446 2.00000
48 -3.4278 2.00000
49 -3.2789 2.00000
50 -3.2288 2.00000
51 -2.9606 2.00000
52 -2.8912 2.00000
53 -2.7605 2.00000
54 -2.6852 2.00000
55 -2.6361 2.00000
56 -2.5576 2.00000
57 -2.4309 2.00000
58 -2.2036 2.00000
59 -2.0649 2.00000
60 -2.0544 2.00000
61 -2.0268 2.00000
62 -1.9002 2.00000
63 -1.7734 2.00000
64 -1.6530 2.00000
65 -1.4410 2.00000
66 -1.2485 2.00000
67 -1.2077 2.00000
68 -1.1217 2.00000
69 -1.0768 2.00000
70 -0.7188 2.00000
71 -0.4310 2.00000
72 -0.3713 2.00000
73 1.3620 -0.00000
74 1.5242 -0.00000
75 1.6794 -0.00000
76 1.8917 -0.00000
77 2.0699 -0.00000
78 2.2868 -0.00000
79 2.3602 -0.00000
80 2.7763 -0.00000
81 2.8939 -0.00000
82 2.9167 -0.00000
83 3.1836 -0.00000
84 3.3123 -0.00000
85 3.4369 -0.00000
86 3.4855 -0.00000
87 3.5480 -0.00000
88 3.6600 -0.00000
89 3.7721 -0.00000
90 3.7854 -0.00000
91 4.0215 -0.00000
92 4.1972 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.3680 2.00000
2 -20.6020 2.00000
3 -20.3260 2.00000
4 -20.2483 2.00000
5 -20.0985 2.00000
6 -20.0811 2.00000
7 -19.6254 2.00000
8 -10.8268 2.00000
9 -10.4542 2.00000
10 -10.0512 2.00000
11 -9.7080 2.00000
12 -9.4274 2.00000
13 -9.3480 2.00000
14 -9.2404 2.00000
15 -9.1550 2.00000
16 -9.1469 2.00000
17 -8.9148 2.00000
18 -8.8145 2.00000
19 -8.5051 2.00000
20 -8.2585 2.00000
21 -8.2127 2.00000
22 -7.9570 2.00000
23 -7.6574 2.00000
24 -7.2559 2.00000
25 -7.1691 2.00000
26 -6.8942 2.00000
27 -6.5117 2.00000
28 -6.3442 2.00000
29 -6.0929 2.00000
30 -5.8101 2.00000
31 -5.7717 2.00000
32 -5.7192 2.00000
33 -5.6675 2.00000
34 -5.3368 2.00000
35 -5.0774 2.00000
36 -4.9619 2.00000
37 -4.6850 2.00000
38 -4.6076 2.00000
39 -4.4700 2.00000
40 -4.4518 2.00000
41 -4.2002 2.00000
42 -4.0870 2.00000
43 -3.8578 2.00000
44 -3.7212 2.00000
45 -3.6587 2.00000
46 -3.5740 2.00000
47 -3.4887 2.00000
48 -3.3879 2.00000
49 -3.3632 2.00000
50 -3.0658 2.00000
51 -2.7528 2.00000
52 -2.6604 2.00000
53 -2.6221 2.00000
54 -2.4976 2.00000
55 -2.3193 2.00000
56 -2.0708 2.00000
57 -1.9059 2.00000
58 -1.7581 2.00000
59 -1.6564 2.00000
60 -1.6374 2.00000
61 -1.5609 2.00000
62 -1.3097 2.00000
63 -1.2218 2.00000
64 -1.0944 2.00000
65 -0.9626 2.00000
66 -0.8154 2.00000
67 -0.6744 2.00000
68 -0.6379 2.00000
69 -0.5526 2.00000
70 -0.3380 2.00000
71 -0.2427 2.00000
72 -0.1104 2.00006
73 1.5447 -0.00000
74 1.5969 -0.00000
75 2.1053 -0.00000
76 2.1826 -0.00000
77 2.2544 -0.00000
78 2.3503 -0.00000
79 2.4691 -0.00000
80 2.5082 -0.00000
81 2.6189 -0.00000
82 2.7085 -0.00000
83 2.7799 -0.00000
84 2.9752 -0.00000
85 3.1194 -0.00000
86 3.2676 -0.00000
87 3.3534 -0.00000
88 3.4498 -0.00000
89 3.5214 -0.00000
90 3.7682 -0.00000
91 3.8734 -0.00000
92 3.9355 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.3677 2.00000
2 -20.4574 2.00000
3 -20.4402 2.00000
4 -20.3260 2.00000
5 -20.2481 2.00000
6 -19.7599 2.00000
7 -19.7477 2.00000
8 -10.4929 2.00000
9 -10.2833 2.00000
10 -10.1519 2.00000
11 -9.7776 2.00000
12 -9.7482 2.00000
13 -9.5505 2.00000
14 -9.3403 2.00000
15 -9.1782 2.00000
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18 -8.9253 2.00000
19 -8.8471 2.00000
20 -8.3548 2.00000
21 -8.3369 2.00000
22 -8.1525 2.00000
23 -7.5779 2.00000
24 -7.1747 2.00000
25 -7.1628 2.00000
26 -6.7209 2.00000
27 -6.2413 2.00000
28 -5.9388 2.00000
29 -5.7409 2.00000
30 -5.6694 2.00000
31 -5.4760 2.00000
32 -5.3509 2.00000
33 -5.3268 2.00000
34 -5.0922 2.00000
35 -4.9445 2.00000
36 -4.7965 2.00000
37 -4.6255 2.00000
38 -4.4316 2.00000
39 -4.3455 2.00000
40 -4.1884 2.00000
41 -4.0911 2.00000
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43 -4.0005 2.00000
44 -3.9209 2.00000
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48 -3.3424 2.00000
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51 -3.1021 2.00000
52 -3.0367 2.00000
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54 -2.7335 2.00000
55 -2.7080 2.00000
56 -2.5186 2.00000
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58 -2.1408 2.00000
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63 -1.5125 2.00000
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66 -1.0306 2.00000
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69 -0.6463 2.00000
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77 2.5600 -0.00000
78 2.6517 -0.00000
79 2.7230 -0.00000
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88 3.8787 -0.00000
89 3.9856 -0.00000
90 4.0104 -0.00000
91 4.1500 -0.00000
92 4.2023 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.052 26.585 0.001 0.001 -0.000 0.002 0.001 -0.000
26.585 37.100 0.001 0.001 -0.000 0.003 0.002 -0.000
0.001 0.001 4.275 -0.000 -0.000 7.970 -0.000 -0.000
0.001 0.001 -0.000 4.275 0.000 -0.000 7.970 0.000
-0.000 -0.000 -0.000 0.000 4.274 -0.000 0.000 7.970
0.002 0.003 7.970 -0.000 -0.000 14.870 -0.001 -0.000
0.001 0.002 -0.000 7.970 0.000 -0.001 14.870 0.000
-0.000 -0.000 -0.000 0.000 7.970 -0.000 0.000 14.870
total augmentation occupancy for first ion, spin component: 1
5.561 -2.080 -0.002 0.038 0.008 0.002 -0.011 -0.003
-2.080 0.892 -0.012 -0.038 -0.006 0.002 0.009 0.002
-0.002 -0.012 2.984 0.018 -0.003 -0.669 -0.003 0.001
0.038 -0.038 0.018 2.898 -0.005 -0.002 -0.650 0.001
0.008 -0.006 -0.003 -0.005 2.901 0.001 0.001 -0.643
0.002 0.002 -0.669 -0.002 0.001 0.159 0.000 -0.000
-0.011 0.009 -0.003 -0.650 0.001 0.000 0.154 -0.000
-0.003 0.002 0.001 0.001 -0.643 -0.000 -0.000 0.151
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 54.17790 54.17790 54.17790
Ewald 13264.41386-15942.87146 13160.28965 43.61501 69.70814 -75.53143
Hartree 14691.09598-13433.92271 14540.98151 -8.06814 26.04316 -16.90169
E(xc) -533.77224 -534.78196 -533.16625 0.23338 0.03805 -0.16257
Local -29742.07969 27544.97616-29495.18314 -26.89719 -87.86196 84.86811
n-local 696.42636 692.46208 688.14114 2.00748 1.05194 -3.69882
augment -88.22603 -83.41315 -85.41787 -0.67252 -0.40231 0.73037
Kinetic 1662.15583 1698.21646 1664.65817 -13.06463 -8.30504 11.35463
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.1919634 -5.1566873 -5.5188878 -2.8466153 0.2719776 0.6585975
in kB 6.3865165 -7.8562873 -8.4081050 -4.3368593 0.4143618 1.0033828
external PRESSURE = -3.2926253 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
-----------------------------------------------------------------------------------------------
0.178E+00 0.915E+02 0.326E+01 -.153E+00 -.920E+02 -.353E+01 -.157E-01 0.468E+00 0.279E+00 -.995E-05 0.640E-03 -.170E-04
-.434E+00 0.937E+01 0.446E+00 0.322E+00 -.923E+01 -.517E+00 0.148E+00 -.187E+00 0.150E-01 0.167E-03 -.421E-03 -.257E-04
0.124E+01 0.912E+02 -.363E+01 -.116E+01 -.916E+02 0.380E+01 -.996E-01 0.472E+00 -.150E+00 -.436E-03 0.668E-03 0.162E-03
0.194E+01 0.774E+01 0.148E+01 -.177E+01 -.785E+01 -.114E+01 -.169E+00 0.120E+00 -.355E+00 -.422E-03 -.285E-03 -.217E-04
0.295E+02 -.314E+03 0.351E+02 -.285E+02 0.316E+03 -.326E+02 -.103E+01 -.210E+01 -.269E+01 0.124E-02 -.376E-02 -.106E-02
-.192E+02 -.318E+03 -.397E+02 0.179E+02 0.320E+03 0.374E+02 0.139E+01 -.188E+01 0.218E+01 0.929E-03 -.369E-02 0.941E-03
0.416E+01 -.170E+03 -.941E+01 -.380E+01 0.170E+03 0.861E+01 -.278E+00 0.289E+00 0.905E+00 0.465E-03 -.205E-03 -.551E-03
-.233E+01 -.175E+03 0.109E+02 0.221E+01 0.175E+03 -.914E+01 -.669E-02 0.765E-01 -.177E+01 -.464E-03 0.182E-04 0.344E-03
0.142E+00 -.776E+02 -.140E+01 -.190E+00 0.782E+02 0.948E+00 0.153E+00 -.554E+00 0.378E+00 0.385E-03 0.562E-03 -.174E-03
0.207E+01 0.190E+03 0.510E+02 -.206E+01 -.189E+03 -.526E+02 0.341E-03 -.152E+01 0.165E+01 -.988E-04 0.367E-02 -.865E-03
0.230E+01 -.803E+02 -.192E+01 -.259E+01 0.801E+02 0.174E+01 0.247E+00 0.204E+00 0.253E+00 -.443E-03 0.650E-03 0.116E-03
0.244E+01 0.188E+03 -.507E+02 -.250E+01 -.187E+03 0.523E+02 0.432E-01 -.137E+01 -.171E+01 -.264E-03 0.337E-02 0.687E-03
0.339E+00 0.932E+02 0.263E+01 -.329E+00 -.935E+02 -.290E+01 0.535E-01 0.284E+00 0.308E+00 -.652E-06 0.606E-03 0.461E-06
0.898E+00 0.141E+02 -.568E+00 -.760E+00 -.138E+02 0.207E+00 -.115E+00 -.340E+00 0.323E+00 -.145E-03 -.322E-03 -.809E-05
-.488E+00 0.903E+02 -.326E+01 0.462E+00 -.907E+02 0.348E+01 0.719E-01 0.408E+00 -.185E+00 0.428E-03 0.448E-03 0.948E-04
-.176E+01 0.828E+01 0.148E+01 0.152E+01 -.826E+01 -.108E+01 0.328E+00 -.114E+00 -.385E+00 0.376E-03 -.602E-03 0.984E-04
-.405E+01 -.241E+03 0.203E+02 0.817E+01 0.240E+03 -.210E+02 -.435E+01 0.101E+01 0.901E+00 0.117E-02 -.720E-02 0.701E-04
-.321E+01 -.134E+03 0.612E+02 0.270E+01 0.132E+03 -.613E+02 0.536E+00 0.170E+01 0.411E-01 -.220E-03 0.373E-04 -.444E-03
0.205E+01 -.184E+03 0.672E+01 -.172E+01 0.184E+03 -.536E+01 -.365E+00 0.356E+00 -.126E+01 0.226E-03 -.326E-03 0.447E-03
0.366E+00 -.674E+02 -.224E+00 -.243E+00 0.680E+02 -.162E+00 -.141E+00 -.686E+00 0.350E+00 -.268E-03 0.499E-03 -.173E-03
0.202E+01 0.189E+03 0.502E+02 -.209E+01 -.188E+03 -.518E+02 0.792E-01 -.155E+01 0.159E+01 0.706E-05 0.320E-02 -.838E-03
-.161E+01 -.817E+02 -.470E+01 0.190E+01 0.812E+02 0.398E+01 -.218E+00 0.526E+00 0.814E+00 0.349E-03 0.639E-03 0.124E-03
0.241E+01 0.187E+03 -.512E+02 -.233E+01 -.186E+03 0.528E+02 -.423E-01 -.131E+01 -.169E+01 0.151E-03 0.333E-02 0.657E-03
-.465E+02 -.434E+03 0.243E+01 0.680E+02 0.464E+03 -.108E+02 -.219E+02 -.295E+02 0.892E+01 0.449E-03 -.235E-02 -.133E-02
-.106E+02 -.631E+03 -.275E+02 0.407E+02 0.653E+03 0.314E+02 -.296E+02 -.227E+02 -.407E+01 -.644E-02 -.130E-01 0.276E-02
-.261E+02 0.617E+03 0.515E+02 0.494E+02 -.639E+03 -.580E+02 -.232E+02 0.216E+02 0.638E+01 -.801E-03 0.631E-02 -.263E-03
-.259E+02 0.612E+03 -.508E+02 0.495E+02 -.633E+03 0.571E+02 -.236E+02 0.206E+02 -.624E+01 -.763E-03 0.567E-02 0.214E-03
-.255E+02 0.620E+03 0.522E+02 0.487E+02 -.642E+03 -.594E+02 -.231E+02 0.219E+02 0.712E+01 -.446E-03 0.496E-02 -.302E-03
-.255E+02 0.609E+03 -.514E+02 0.492E+02 -.630E+03 0.577E+02 -.236E+02 0.207E+02 -.615E+01 -.725E-03 0.561E-02 0.205E-03
-.297E+02 -.651E+03 0.733E+02 0.250E+02 0.665E+03 -.112E+03 0.501E+01 -.138E+02 0.387E+02 -.406E-02 -.432E-02 -.392E-02
0.627E+02 -.220E+03 -.335E+02 -.649E+02 0.217E+03 0.352E+02 0.223E+01 0.302E+01 -.166E+01 -.160E-02 -.408E-02 0.537E-03
0.409E+02 0.105E+03 -.311E+02 -.463E+02 -.106E+03 0.360E+02 0.530E+01 0.587E+00 -.473E+01 -.523E-03 0.946E-03 0.337E-03
0.418E+02 0.106E+03 0.309E+02 -.472E+02 -.107E+03 -.357E+02 0.536E+01 0.749E+00 0.471E+01 -.318E-03 0.910E-03 -.140E-03
0.409E+02 0.106E+03 -.321E+02 -.462E+02 -.106E+03 0.369E+02 0.525E+01 0.609E+00 -.479E+01 -.376E-03 0.806E-03 0.323E-03
0.418E+02 0.105E+03 0.307E+02 -.473E+02 -.106E+03 -.355E+02 0.537E+01 0.711E+00 0.471E+01 -.436E-03 0.849E-03 -.235E-03
0.809E+02 -.109E+03 -.155E+02 -.901E+02 0.111E+03 0.169E+02 0.848E+01 -.129E+01 -.119E+01 -.243E-02 -.143E-02 0.542E-03
-.637E+02 -.125E+03 -.450E+02 0.695E+02 0.127E+03 0.494E+02 -.620E+01 -.223E+01 -.459E+01 0.520E-03 -.819E-03 0.688E-03
0.392E+02 -.442E+02 -.631E+02 -.430E+02 0.430E+02 0.685E+02 0.416E+01 0.148E+01 -.596E+01 -.196E-03 -.406E-03 -.508E-04
-----------------------------------------------------------------------------------------------
0.114E+03 -.167E+02 -.309E+02 -.497E-13 0.163E-12 -.426E-13 -.114E+03 0.167E+02 0.310E+02 -.150E-01 0.112E-02 -.107E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22480 6.24721 1.96434 0.008549 0.054576 0.010547
1.23721 8.20662 0.63872 0.035089 -0.053409 -0.057165
3.13496 6.25284 3.36990 -0.027571 0.097849 0.023235
3.16090 8.22026 4.68782 0.006931 0.007605 -0.017338
1.43790 14.21345 1.54608 0.037384 -0.248728 -0.216685
2.50491 14.22822 4.15299 0.074859 0.012270 -0.096956
1.34232 11.99826 0.67389 0.085350 0.042626 0.100661
3.24313 12.04986 4.72113 -0.119738 0.063454 0.017181
1.25184 10.09799 2.03807 0.104584 0.098397 -0.078247
1.24301 4.26141 0.65350 0.002968 -0.024393 0.071017
3.22388 10.15373 3.30785 -0.039918 -0.016574 0.073607
3.15922 4.27358 4.69817 -0.010410 -0.050212 -0.070885
5.04724 6.23632 1.98248 0.061954 -0.010044 0.032198
5.06726 8.16281 0.63786 0.022830 -0.018182 -0.039946
6.97155 6.26901 3.36250 0.044932 0.059325 0.032550
6.97367 8.22444 4.69901 0.082544 -0.091335 0.018133
0.25520 14.15530 3.55391 -0.231375 -0.062582 0.195595
5.21076 12.07209 0.59583 0.024620 -0.072373 -0.044081
7.14175 12.15320 4.64339 -0.040712 0.180888 0.091583
5.13023 10.11549 1.92481 -0.019592 -0.079557 -0.037278
5.07281 4.26048 0.65976 0.012626 -0.047319 0.026533
6.98899 10.16323 3.35384 0.075054 0.017981 0.086400
6.98891 4.28669 4.69694 0.027685 -0.025903 -0.071173
5.26026 13.30340 1.74906 -0.366642 -0.111396 0.571134
7.27564 15.63089 4.02523 0.486855 -0.123671 -0.128044
1.31128 2.95826 1.73304 0.092647 0.050423 -0.143092
3.23400 2.97566 3.61232 0.101942 0.019934 0.111052
5.14418 2.94125 1.72057 0.072770 0.073510 -0.082896
7.06298 2.99499 3.60311 0.069617 0.034563 0.141531
3.92028 15.96675 1.90530 0.371958 0.217130 0.065990
3.03457 15.09085 2.40671 -0.005311 -0.033195 0.061131
0.55369 2.90663 2.38856 -0.078543 -0.031353 0.074343
2.47319 2.90154 2.96417 -0.080633 -0.015314 -0.075274
4.39408 2.88696 2.38506 -0.075277 -0.031135 0.036474
6.30165 2.92618 2.95581 -0.091167 -0.061165 -0.094242
6.33350 15.74713 4.14337 -0.704805 -0.065750 0.216228
4.66484 16.22317 2.49181 -0.357144 -0.025071 -0.240840
4.69209 13.07935 2.53867 0.345090 0.268128 -0.562982
-----------------------------------------------------------------------------------
total drift: 0.030778 -0.009478 0.060026
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -207.6459769728 eV
energy without entropy= -207.6480368801 energy(sigma->0) = -207.64666361
d Force = 0.9690229E-02[-0.119E-01, 0.313E-01] d Energy = 0.9075153E-02 0.615E-03
d Force = 0.3450962E+02[ 0.346E+02, 0.345E+02] d Ewald = 0.3450904E+02 0.576E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1998434E-02 (-0.1185630E+00)
number of electron 143.9999922 magnetization
augmentation part -0.5753719 magnetization
free energy = -0.207643968657E+03 energy without entropy= -0.207646036391E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 2) ---------------------------------------
eigenvalue-minimisations : 820
total energy-change (2. order) :-0.3953841E-02 (-0.4404394E-02)
number of electron 143.9999922 magnetization
augmentation part -0.5758323 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8649
0.8649
free energy = -0.207647922498E+03 energy without entropy= -0.207649988117E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 3) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.1373453E-03 (-0.9918794E-04)
number of electron 143.9999922 magnetization
augmentation part -0.5758035 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3409
1.3169 1.3648
free energy = -0.207647785153E+03 energy without entropy= -0.207649849795E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 4) ---------------------------------------
eigenvalue-minimisations : 836
total energy-change (2. order) : 0.2021788E-04 (-0.3970762E-04)
number of electron 143.9999922 magnetization
augmentation part -0.5753442 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3593
2.1857 1.0051 0.8869
free energy = -0.207647764935E+03 energy without entropy= -0.207649829428E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 5) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.3116058E-04 (-0.2154776E-04)
number of electron 143.9999922 magnetization
augmentation part -0.5751082 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3562
2.3481 0.8893 1.0936 1.0936
free energy = -0.207647796096E+03 energy without entropy= -0.207649860861E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 6) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.3166053E-05 (-0.6161648E-05)
number of electron 143.9999922 magnetization
augmentation part -0.5751082 magnetization
free energy = -0.207647792930E+03 energy without entropy= -0.207649857829E+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 -88.6454 2 -88.6854 3 -88.6567 4 -88.7021 5 -88.3992
6 -88.3238 7 -88.5739 8 -88.5397 9 -88.5628 10 -89.0314
11 -88.7052 12 -89.0477 13 -88.6393 14 -88.6331 15 -88.6601
16 -88.6715 17 -89.0972 18 -89.1349 19 -88.6813 20 -88.5790
21 -89.0495 22 -88.6945 23 -89.0534 24 -76.0244 25 -75.9939
26 -75.8643 27 -75.8841 28 -75.8817 29 -75.8936 30 -76.8967
31 -32.8994 32 -39.1972 33 -39.2295 34 -39.2192 35 -39.2432
36 -40.4837 37 -40.7622 38 -39.9566
E-fermi : 0.5289 XC(G=0): -5.5887 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3983 2.00000
2 -20.6312 2.00000
3 -20.3196 2.00000
4 -20.2588 2.00000
5 -20.0989 2.00000
6 -20.0833 2.00000
7 -19.5835 2.00000
8 -11.2762 2.00000
9 -10.8081 2.00000
10 -10.3332 2.00000
11 -9.7269 2.00000
12 -9.4291 2.00000
13 -9.2565 2.00000
14 -9.2324 2.00000
15 -8.9354 2.00000
16 -8.8485 2.00000
17 -8.7714 2.00000
18 -8.5546 2.00000
19 -8.1754 2.00000
20 -8.0570 2.00000
21 -8.0501 2.00000
22 -7.8742 2.00000
23 -7.5081 2.00000
24 -7.2058 2.00000
25 -7.0474 2.00000
26 -6.8134 2.00000
27 -6.5164 2.00000
28 -6.3341 2.00000
29 -6.2391 2.00000
30 -5.9303 2.00000
31 -5.7048 2.00000
32 -5.5076 2.00000
33 -5.3628 2.00000
34 -5.2605 2.00000
35 -4.9811 2.00000
36 -4.8738 2.00000
37 -4.6893 2.00000
38 -4.4957 2.00000
39 -4.3527 2.00000
40 -3.9252 2.00000
41 -3.9200 2.00000
42 -3.8871 2.00000
43 -3.8647 2.00000
44 -3.7012 2.00000
45 -3.6054 2.00000
46 -3.5072 2.00000
47 -3.5036 2.00000
48 -3.4799 2.00000
49 -3.3426 2.00000
50 -3.2385 2.00000
51 -2.9971 2.00000
52 -2.9704 2.00000
53 -2.8676 2.00000
54 -2.6639 2.00000
55 -2.5076 2.00000
56 -2.4104 2.00000
57 -2.2097 2.00000
58 -2.1430 2.00000
59 -2.0916 2.00000
60 -1.9828 2.00000
61 -1.6511 2.00000
62 -1.5408 2.00000
63 -1.4680 2.00000
64 -1.4191 2.00000
65 -1.1794 2.00000
66 -1.1636 2.00000
67 -0.8246 2.00000
68 -0.5408 2.00000
69 -0.4547 2.00000
70 -0.3576 2.00000
71 -0.0027 2.00111
72 0.3613 1.99813
73 1.3806 -0.00000
74 1.4682 -0.00000
75 1.5650 -0.00000
76 1.7077 -0.00000
77 1.8611 -0.00000
78 1.8895 -0.00000
79 1.9508 -0.00000
80 2.0490 -0.00000
81 2.2200 -0.00000
82 2.4778 -0.00000
83 2.6575 -0.00000
84 2.7550 -0.00000
85 2.9853 -0.00000
86 3.1575 -0.00000
87 3.2550 -0.00000
88 3.3068 -0.00000
89 3.3492 -0.00000
90 3.4392 -0.00000
91 3.4654 -0.00000
92 3.6973 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.3981 2.00000
2 -20.4791 2.00000
3 -20.4631 2.00000
4 -20.3195 2.00000
5 -20.2586 2.00000
6 -19.7325 2.00000
7 -19.7210 2.00000
8 -10.8917 2.00000
9 -10.7054 2.00000
10 -10.5167 2.00000
11 -10.0569 2.00000
12 -9.9318 2.00000
13 -9.6130 2.00000
14 -9.2983 2.00000
15 -9.1316 2.00000
16 -8.5861 2.00000
17 -8.5039 2.00000
18 -8.2849 2.00000
19 -8.2809 2.00000
20 -8.0748 2.00000
21 -7.8016 2.00000
22 -7.4241 2.00000
23 -7.4021 2.00000
24 -7.2312 2.00000
25 -7.1018 2.00000
26 -6.6900 2.00000
27 -6.4474 2.00000
28 -6.4126 2.00000
29 -6.3910 2.00000
30 -6.0277 2.00000
31 -5.8171 2.00000
32 -5.5029 2.00000
33 -5.1806 2.00000
34 -5.0647 2.00000
35 -4.7535 2.00000
36 -4.5941 2.00000
37 -4.3445 2.00000
38 -4.2992 2.00000
39 -4.2805 2.00000
40 -4.1052 2.00000
41 -3.9625 2.00000
42 -3.8064 2.00000
43 -3.7799 2.00000
44 -3.7555 2.00000
45 -3.7217 2.00000
46 -3.6223 2.00000
47 -3.5435 2.00000
48 -3.4271 2.00000
49 -3.2775 2.00000
50 -3.2276 2.00000
51 -2.9599 2.00000
52 -2.8923 2.00000
53 -2.7584 2.00000
54 -2.6836 2.00000
55 -2.6335 2.00000
56 -2.5545 2.00000
57 -2.4282 2.00000
58 -2.2025 2.00000
59 -2.0627 2.00000
60 -2.0519 2.00000
61 -2.0257 2.00000
62 -1.8996 2.00000
63 -1.7712 2.00000
64 -1.6504 2.00000
65 -1.4400 2.00000
66 -1.2476 2.00000
67 -1.2053 2.00000
68 -1.1193 2.00000
69 -1.0739 2.00000
70 -0.7176 2.00000
71 -0.4267 2.00000
72 -0.3632 2.00000
73 1.3624 -0.00000
74 1.5285 -0.00000
75 1.6795 -0.00000
76 1.8934 -0.00000
77 2.0721 -0.00000
78 2.2893 -0.00000
79 2.3667 -0.00000
80 2.7770 -0.00000
81 2.8976 -0.00000
82 2.9181 -0.00000
83 3.1859 -0.00000
84 3.3148 -0.00000
85 3.4392 -0.00000
86 3.4879 -0.00000
87 3.5501 -0.00000
88 3.6596 -0.00000
89 3.7767 -0.00000
90 3.7893 -0.00000
91 4.0242 -0.00000
92 4.2001 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.3979 2.00000
2 -20.6004 2.00000
3 -20.3181 2.00000
4 -20.2575 2.00000
5 -20.0969 2.00000
6 -20.0815 2.00000
7 -19.6261 2.00000
8 -10.8253 2.00000
9 -10.4534 2.00000
10 -10.0523 2.00000
11 -9.7192 2.00000
12 -9.4339 2.00000
13 -9.3472 2.00000
14 -9.2415 2.00000
15 -9.1546 2.00000
16 -9.1464 2.00000
17 -8.9154 2.00000
18 -8.8123 2.00000
19 -8.5052 2.00000
20 -8.2591 2.00000
21 -8.2131 2.00000
22 -7.9563 2.00000
23 -7.6572 2.00000
24 -7.2538 2.00000
25 -7.1687 2.00000
26 -6.8938 2.00000
27 -6.5102 2.00000
28 -6.3421 2.00000
29 -6.0912 2.00000
30 -5.8097 2.00000
31 -5.7702 2.00000
32 -5.7182 2.00000
33 -5.6676 2.00000
34 -5.3358 2.00000
35 -5.0800 2.00000
36 -4.9627 2.00000
37 -4.6889 2.00000
38 -4.6105 2.00000
39 -4.4711 2.00000
40 -4.4533 2.00000
41 -4.1999 2.00000
42 -4.0875 2.00000
43 -3.8569 2.00000
44 -3.7232 2.00000
45 -3.6588 2.00000
46 -3.5769 2.00000
47 -3.4880 2.00000
48 -3.3889 2.00000
49 -3.3640 2.00000
50 -3.0661 2.00000
51 -2.7504 2.00000
52 -2.6581 2.00000
53 -2.6195 2.00000
54 -2.4958 2.00000
55 -2.3176 2.00000
56 -2.0703 2.00000
57 -1.9045 2.00000
58 -1.7574 2.00000
59 -1.6554 2.00000
60 -1.6352 2.00000
61 -1.5590 2.00000
62 -1.3083 2.00000
63 -1.2195 2.00000
64 -1.0936 2.00000
65 -0.9600 2.00000
66 -0.8135 2.00000
67 -0.6735 2.00000
68 -0.6346 2.00000
69 -0.5497 2.00000
70 -0.3324 2.00000
71 -0.2397 2.00000
72 -0.1052 2.00007
73 1.5477 -0.00000
74 1.5988 -0.00000
75 2.1077 -0.00000
76 2.1846 -0.00000
77 2.2596 -0.00000
78 2.3518 -0.00000
79 2.4713 -0.00000
80 2.5105 -0.00000
81 2.6222 -0.00000
82 2.7117 -0.00000
83 2.7815 -0.00000
84 2.9785 -0.00000
85 3.1202 -0.00000
86 3.2699 -0.00000
87 3.3550 -0.00000
88 3.4540 -0.00000
89 3.5227 -0.00000
90 3.7709 -0.00000
91 3.8762 -0.00000
92 3.9382 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.3976 2.00000
2 -20.4556 2.00000
3 -20.4393 2.00000
4 -20.3180 2.00000
5 -20.2573 2.00000
6 -19.7600 2.00000
7 -19.7482 2.00000
8 -10.4903 2.00000
9 -10.2799 2.00000
10 -10.1520 2.00000
11 -9.7792 2.00000
12 -9.7611 2.00000
13 -9.5598 2.00000
14 -9.3399 2.00000
15 -9.1812 2.00000
16 -8.9721 2.00000
17 -8.9472 2.00000
18 -8.9233 2.00000
19 -8.8480 2.00000
20 -8.3545 2.00000
21 -8.3383 2.00000
22 -8.1499 2.00000
23 -7.5781 2.00000
24 -7.1733 2.00000
25 -7.1609 2.00000
26 -6.7207 2.00000
27 -6.2426 2.00000
28 -5.9368 2.00000
29 -5.7394 2.00000
30 -5.6683 2.00000
31 -5.4757 2.00000
32 -5.3507 2.00000
33 -5.3272 2.00000
34 -5.0925 2.00000
35 -4.9460 2.00000
36 -4.7970 2.00000
37 -4.6338 2.00000
38 -4.4312 2.00000
39 -4.3460 2.00000
40 -4.1883 2.00000
41 -4.0918 2.00000
42 -4.0399 2.00000
43 -4.0009 2.00000
44 -3.9215 2.00000
45 -3.8362 2.00000
46 -3.6684 2.00000
47 -3.4421 2.00000
48 -3.3434 2.00000
49 -3.3137 2.00000
50 -3.1494 2.00000
51 -3.1021 2.00000
52 -3.0355 2.00000
53 -2.8881 2.00000
54 -2.7329 2.00000
55 -2.7076 2.00000
56 -2.5178 2.00000
57 -2.2969 2.00000
58 -2.1387 2.00000
59 -2.0803 2.00000
60 -1.9309 2.00000
61 -1.7285 2.00000
62 -1.5478 2.00000
63 -1.5113 2.00000
64 -1.3994 2.00000
65 -1.2530 2.00000
66 -1.0277 2.00000
67 -0.9651 2.00000
68 -0.8584 2.00000
69 -0.6431 2.00000
70 -0.4804 2.00000
71 -0.2769 2.00000
72 -0.0530 2.00031
73 1.7017 -0.00000
74 2.1697 -0.00000
75 2.3604 -0.00000
76 2.5022 -0.00000
77 2.5628 -0.00000
78 2.6534 -0.00000
79 2.7240 -0.00000
80 2.8546 -0.00000
81 3.0106 -0.00000
82 3.1015 -0.00000
83 3.2457 -0.00000
84 3.4217 -0.00000
85 3.4757 -0.00000
86 3.6127 -0.00000
87 3.6998 -0.00000
88 3.8814 -0.00000
89 3.9876 -0.00000
90 4.0126 -0.00000
91 4.1547 -0.00000
92 4.2046 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.052 26.584 0.001 0.001 -0.000 0.002 0.001 -0.000
26.584 37.100 0.001 0.001 -0.000 0.003 0.002 -0.000
0.001 0.001 4.275 -0.000 -0.000 7.970 -0.000 -0.000
0.001 0.001 -0.000 4.275 0.000 -0.000 7.970 0.000
-0.000 -0.000 -0.000 0.000 4.274 -0.000 0.000 7.970
0.002 0.003 7.970 -0.000 -0.000 14.870 -0.001 -0.000
0.001 0.002 -0.000 7.970 0.000 -0.001 14.870 0.000
-0.000 -0.000 -0.000 0.000 7.970 -0.000 0.000 14.870
total augmentation occupancy for first ion, spin component: 1
5.575 -2.088 -0.002 0.037 0.007 0.001 -0.011 -0.003
-2.088 0.896 -0.013 -0.037 -0.005 0.002 0.008 0.002
-0.002 -0.013 2.990 0.018 -0.004 -0.671 -0.003 0.001
0.037 -0.037 0.018 2.905 -0.005 -0.002 -0.652 0.001
0.007 -0.005 -0.004 -0.005 2.907 0.001 0.001 -0.645
0.001 0.002 -0.671 -0.002 0.001 0.159 0.000 -0.000
-0.011 0.008 -0.003 -0.652 0.001 0.000 0.154 -0.000
-0.003 0.002 0.001 0.001 -0.645 -0.000 -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 54.17790 54.17790 54.17790
Ewald 13272.80402-15950.04101 13168.59219 42.66203 69.74480 -74.12463
Hartree 14700.27043-13442.64211 14550.15881 -8.58085 26.30104 -16.64423
E(xc) -533.79604 -534.80999 -533.18897 0.23258 0.03850 -0.15687
Local -29759.87495 27561.03046-29512.68344 -25.48189 -88.26834 83.56838
n-local 696.43508 692.59131 688.10485 1.96523 1.02350 -3.68144
augment -88.21284 -83.42435 -85.41294 -0.66438 -0.39769 0.70645
Kinetic 1662.21684 1698.22274 1664.81838 -12.98126 -8.17212 11.03239
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.0204390 -4.8950392 -5.4332208 -2.8485372 0.2697000 0.7000578
in kB 6.1251967 -7.4576626 -8.2775901 -4.3397875 0.4108918 1.0665482
external PRESSURE = -3.2033520 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
-----------------------------------------------------------------------------------------------
0.162E+00 0.916E+02 0.324E+01 -.138E+00 -.920E+02 -.352E+01 -.152E-01 0.463E+00 0.283E+00 -.748E-04 0.333E-03 -.234E-04
-.411E+00 0.931E+01 0.408E+00 0.293E+00 -.919E+01 -.485E+00 0.154E+00 -.163E+00 0.228E-01 0.108E-03 -.943E-03 -.157E-03
0.115E+01 0.913E+02 -.358E+01 -.108E+01 -.917E+02 0.377E+01 -.870E-01 0.459E+00 -.164E+00 -.818E-03 0.514E-03 0.268E-03
0.185E+01 0.767E+01 0.144E+01 -.168E+01 -.779E+01 -.111E+01 -.163E+00 0.141E+00 -.342E+00 -.865E-03 -.719E-03 -.203E-03
0.294E+02 -.315E+03 0.346E+02 -.283E+02 0.316E+03 -.322E+02 -.976E+00 -.205E+01 -.260E+01 0.107E-04 -.246E-02 -.213E-02
-.192E+02 -.318E+03 -.394E+02 0.179E+02 0.320E+03 0.371E+02 0.137E+01 -.183E+01 0.216E+01 0.908E-03 -.205E-02 0.161E-02
0.434E+01 -.170E+03 -.945E+01 -.395E+01 0.170E+03 0.866E+01 -.304E+00 0.297E+00 0.895E+00 0.387E-03 -.525E-03 -.803E-03
-.239E+01 -.175E+03 0.110E+02 0.226E+01 0.175E+03 -.919E+01 0.293E-01 0.621E-01 -.177E+01 -.106E-02 -.310E-03 0.477E-03
0.255E+00 -.776E+02 -.143E+01 -.297E+00 0.783E+02 0.982E+00 0.133E+00 -.591E+00 0.392E+00 0.482E-03 0.354E-03 -.387E-03
0.209E+01 0.190E+03 0.510E+02 -.209E+01 -.189E+03 -.526E+02 -.171E-02 -.151E+01 0.163E+01 -.537E-04 0.120E-02 0.159E-04
0.221E+01 -.802E+02 -.183E+01 -.250E+01 0.800E+02 0.166E+01 0.272E+00 0.183E+00 0.233E+00 -.918E-03 0.107E-03 0.449E-03
0.245E+01 0.189E+03 -.508E+02 -.250E+01 -.187E+03 0.524E+02 0.511E-01 -.136E+01 -.168E+01 -.482E-03 0.115E-02 -.670E-04
0.354E+00 0.932E+02 0.258E+01 -.344E+00 -.935E+02 -.287E+01 0.488E-01 0.288E+00 0.313E+00 0.923E-05 0.234E-03 -.418E-04
0.874E+00 0.141E+02 -.537E+00 -.729E+00 -.138E+02 0.186E+00 -.119E+00 -.332E+00 0.313E+00 -.278E-03 -.758E-03 0.106E-03
-.423E+00 0.903E+02 -.320E+01 0.398E+00 -.907E+02 0.343E+01 0.597E-01 0.410E+00 -.195E+00 0.677E-03 0.207E-04 0.180E-03
-.167E+01 0.813E+01 0.154E+01 0.143E+01 -.812E+01 -.113E+01 0.314E+00 -.719E-01 -.400E+00 0.665E-03 -.134E-02 0.282E-03
-.407E+01 -.241E+03 0.206E+02 0.817E+01 0.240E+03 -.213E+02 -.428E+01 0.968E+00 0.811E+00 -.526E-03 -.270E-02 0.141E-02
-.317E+01 -.134E+03 0.610E+02 0.266E+01 0.132E+03 -.611E+02 0.520E+00 0.171E+01 0.680E-01 0.104E-03 0.852E-03 -.119E-03
0.213E+01 -.185E+03 0.683E+01 -.181E+01 0.185E+03 -.547E+01 -.349E+00 0.320E+00 -.127E+01 0.224E-03 0.324E-03 0.465E-03
0.294E+00 -.674E+02 -.319E+00 -.169E+00 0.680E+02 -.660E-01 -.134E+00 -.679E+00 0.360E+00 -.482E-03 -.400E-05 -.311E-03
0.209E+01 0.190E+03 0.503E+02 -.215E+01 -.188E+03 -.519E+02 0.748E-01 -.154E+01 0.157E+01 0.160E-03 0.870E-03 0.128E-03
-.158E+01 -.818E+02 -.475E+01 0.188E+01 0.813E+02 0.401E+01 -.223E+00 0.507E+00 0.820E+00 0.449E-03 0.517E-03 0.613E-04
0.245E+01 0.187E+03 -.513E+02 -.238E+01 -.186E+03 0.529E+02 -.501E-01 -.130E+01 -.166E+01 0.501E-03 0.893E-03 -.344E-03
-.467E+02 -.435E+03 0.288E+01 0.682E+02 0.464E+03 -.116E+02 -.217E+02 -.297E+02 0.917E+01 -.648E-02 0.279E-02 -.644E-02
-.104E+02 -.631E+03 -.278E+02 0.403E+02 0.653E+03 0.321E+02 -.296E+02 -.225E+02 -.441E+01 0.208E-01 -.389E-02 -.252E-04
-.261E+02 0.617E+03 0.513E+02 0.494E+02 -.639E+03 -.577E+02 -.232E+02 0.215E+02 0.637E+01 0.140E-02 0.534E-02 -.393E-02
-.258E+02 0.612E+03 -.506E+02 0.495E+02 -.633E+03 0.569E+02 -.236E+02 0.206E+02 -.624E+01 0.807E-03 0.397E-02 0.381E-02
-.255E+02 0.620E+03 0.520E+02 0.486E+02 -.642E+03 -.592E+02 -.231E+02 0.219E+02 0.708E+01 0.232E-02 0.604E-02 -.935E-03
-.255E+02 0.610E+03 -.512E+02 0.491E+02 -.630E+03 0.575E+02 -.235E+02 0.207E+02 -.615E+01 0.166E-02 0.717E-02 0.488E-02
-.294E+02 -.651E+03 0.732E+02 0.246E+02 0.665E+03 -.112E+03 0.503E+01 -.138E+02 0.387E+02 0.301E-01 -.505E-02 0.114E-01
0.634E+02 -.220E+03 -.333E+02 -.657E+02 0.217E+03 0.350E+02 0.222E+01 0.301E+01 -.165E+01 0.536E-02 0.338E-03 -.636E-03
0.409E+02 0.105E+03 -.311E+02 -.462E+02 -.106E+03 0.359E+02 0.528E+01 0.592E+00 -.471E+01 -.183E-03 0.299E-03 0.123E-03
0.417E+02 0.106E+03 0.308E+02 -.471E+02 -.107E+03 -.356E+02 0.534E+01 0.754E+00 0.470E+01 -.266E-03 0.234E-03 -.906E-04
0.409E+02 0.106E+03 -.320E+02 -.462E+02 -.106E+03 0.368E+02 0.524E+01 0.604E+00 -.478E+01 -.879E-04 0.270E-03 0.809E-04
0.417E+02 0.105E+03 0.306E+02 -.471E+02 -.106E+03 -.354E+02 0.535E+01 0.711E+00 0.470E+01 -.959E-04 0.332E-03 -.249E-04
0.805E+02 -.110E+03 -.148E+02 -.894E+02 0.111E+03 0.161E+02 0.839E+01 -.134E+01 -.110E+01 -.287E-02 0.331E-04 0.250E-03
-.641E+02 -.125E+03 -.453E+02 0.702E+02 0.127E+03 0.498E+02 -.630E+01 -.225E+01 -.466E+01 -.176E-02 -.107E-02 -.196E-02
0.390E+02 -.439E+02 -.636E+02 -.429E+02 0.426E+02 0.692E+02 0.416E+01 0.153E+01 -.604E+01 0.133E-03 0.349E-03 -.495E-03
-----------------------------------------------------------------------------------------------
0.114E+03 -.168E+02 -.307E+02 0.355E-13 0.185E-12 0.426E-13 -.114E+03 0.168E+02 0.308E+02 0.500E-01 0.127E-01 0.689E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22442 6.24740 1.96483 0.008001 0.052635 0.006523
1.23539 8.20476 0.63877 0.034983 -0.036787 -0.055650
3.13333 6.25339 3.37000 -0.017970 0.088791 0.023384
3.15869 8.21902 4.68783 0.005521 0.018278 -0.012814
1.44082 14.21106 1.54288 0.051077 -0.216900 -0.161489
2.50757 14.22500 4.15423 0.063158 0.023977 -0.104011
1.33744 11.99646 0.67245 0.082043 0.054470 0.108215
3.23802 12.04605 4.72267 -0.099019 0.059091 0.002019
1.24912 10.09857 2.03619 0.090668 0.076254 -0.059090
1.24255 4.26277 0.65419 0.003922 -0.016631 0.051324
3.21969 10.15240 3.30756 -0.022585 -0.017692 0.063459
3.15818 4.27454 4.69801 -0.004314 -0.038706 -0.055232
5.04663 6.23621 1.98392 0.058193 -0.009410 0.020839
5.06551 8.16168 0.63781 0.025568 -0.015410 -0.039620
6.97192 6.26954 3.36179 0.034243 0.059897 0.035016
6.97257 8.22302 4.69918 0.075811 -0.064059 0.012803
0.25741 14.15533 3.55677 -0.187531 -0.071342 0.131274
5.20750 12.07041 0.59406 0.010353 -0.058232 -0.019850
7.13667 12.15801 4.64344 -0.025147 0.140075 0.081958
5.12776 10.11461 1.92504 -0.011933 -0.075504 -0.026671
5.07262 4.26134 0.65957 0.011358 -0.029209 0.016008
6.98739 10.16579 3.35557 0.067997 0.001404 0.073851
6.98913 4.28871 4.69670 0.020622 -0.021022 -0.052954
5.25755 13.30387 1.74623 -0.312432 -0.109693 0.483722
7.28273 15.63181 4.02575 0.321211 -0.063376 -0.084131
1.31151 2.95958 1.73218 0.064435 0.030081 -0.101514
3.23419 2.97661 3.61330 0.074902 0.004846 0.075472
5.14479 2.94308 1.72068 0.052906 0.058849 -0.056596
7.06309 2.99700 3.60426 0.044750 0.014584 0.097934
3.92836 15.96345 1.91088 0.250359 0.185869 -0.059967
3.04019 15.08924 2.40804 -0.062245 -0.090521 0.072965
0.55344 2.90698 2.38851 -0.053220 -0.027351 0.053417
2.47302 2.90154 2.96443 -0.057360 -0.011457 -0.056197
4.39380 2.88925 2.38518 -0.057049 -0.032413 0.023751
6.30125 2.92778 2.95593 -0.064078 -0.057210 -0.071375
6.33749 15.75535 4.13593 -0.542740 -0.083199 0.190283
4.67061 16.21724 2.49438 -0.217768 0.025336 -0.126431
4.69633 13.07666 2.53648 0.283312 0.251686 -0.480625
-----------------------------------------------------------------------------------
total drift: 0.048769 -0.016288 0.061063
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -207.6477929297 eV
energy without entropy= -207.6498578287 energy(sigma->0) = -207.64848123
d Force = 0.1778339E-02[ 0.272E-03, 0.328E-02] d Energy = 0.1815957E-02-0.376E-04
d Force =-0.9523152E+01[-0.952E+01,-0.953E+01] d Ewald =-0.9523141E+01-0.115E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.7399319E-02 (-0.2129088E+00)
number of electron 143.9999923 magnetization
augmentation part -0.5760078 magnetization
free energy = -0.207655195414E+03 energy without entropy= -0.207657249706E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 2) ---------------------------------------
eigenvalue-minimisations : 812
total energy-change (2. order) :-0.6760631E-02 (-0.7551057E-02)
number of electron 143.9999923 magnetization
augmentation part -0.5760595 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8730
0.8730
free energy = -0.207661956045E+03 energy without entropy= -0.207664013134E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 3) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) : 0.2783461E-03 (-0.1615889E-03)
number of electron 143.9999923 magnetization
augmentation part -0.5757661 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3663
1.1361 1.5966
free energy = -0.207661677699E+03 energy without entropy= -0.207663736770E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 4) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.3911087E-05 (-0.1033407E-03)
number of electron 143.9999923 magnetization
augmentation part -0.5765976 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3381
2.0778 0.9683 0.9683
free energy = -0.207661681610E+03 energy without entropy= -0.207663740604E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 5) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.2798813E-04 (-0.3109119E-04)
number of electron 143.9999923 magnetization
augmentation part -0.5770067 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3804
2.4008 0.8814 1.1196 1.1196
free energy = -0.207661709598E+03 energy without entropy= -0.207663768379E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 6) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.5167212E-05 (-0.1244332E-04)
number of electron 143.9999923 magnetization
augmentation part -0.5766514 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2732
2.3895 0.9518 0.9518 1.0365 1.0365
free energy = -0.207661714765E+03 energy without entropy= -0.207663773515E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 7) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) : 0.8997304E-06 (-0.1023750E-05)
number of electron 143.9999923 magnetization
augmentation part -0.5766514 magnetization
free energy = -0.207661713866E+03 energy without entropy= -0.207663772595E+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 -88.6497 2 -88.6904 3 -88.6610 4 -88.7057 5 -88.3980
6 -88.3277 7 -88.5785 8 -88.5485 9 -88.5686 10 -89.0354
11 -88.7106 12 -89.0514 13 -88.6431 14 -88.6363 15 -88.6639
16 -88.6750 17 -89.0988 18 -89.1433 19 -88.6862 20 -88.5827
21 -89.0530 22 -88.6987 23 -89.0577 24 -76.0266 25 -75.9905
26 -75.8684 27 -75.8881 28 -75.8862 29 -75.9005 30 -76.8644
31 -32.8882 32 -39.1926 33 -39.2237 34 -39.2164 35 -39.2423
36 -40.4097 37 -40.7129 38 -40.0484
E-fermi : 0.5272 XC(G=0): -5.5922 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3415 2.00000
2 -20.6339 2.00000
3 -20.3061 2.00000
4 -20.2817 2.00000
5 -20.1017 2.00000
6 -20.0851 2.00000
7 -19.5853 2.00000
8 -11.2789 2.00000
9 -10.8074 2.00000
10 -10.3329 2.00000
11 -9.7052 2.00000
12 -9.3989 2.00000
13 -9.2587 2.00000
14 -9.2329 2.00000
15 -8.9412 2.00000
16 -8.8544 2.00000
17 -8.7692 2.00000
18 -8.5553 2.00000
19 -8.1792 2.00000
20 -8.0582 2.00000
21 -8.0510 2.00000
22 -7.8749 2.00000
23 -7.5175 2.00000
24 -7.2090 2.00000
25 -7.0502 2.00000
26 -6.8166 2.00000
27 -6.5190 2.00000
28 -6.3374 2.00000
29 -6.2415 2.00000
30 -5.9313 2.00000
31 -5.7023 2.00000
32 -5.5095 2.00000
33 -5.3612 2.00000
34 -5.2597 2.00000
35 -4.9810 2.00000
36 -4.8671 2.00000
37 -4.6687 2.00000
38 -4.4973 2.00000
39 -4.3477 2.00000
40 -3.9283 2.00000
41 -3.9238 2.00000
42 -3.8815 2.00000
43 -3.8669 2.00000
44 -3.7028 2.00000
45 -3.6085 2.00000
46 -3.5100 2.00000
47 -3.5054 2.00000
48 -3.4817 2.00000
49 -3.3427 2.00000
50 -3.2395 2.00000
51 -3.0014 2.00000
52 -2.9749 2.00000
53 -2.8726 2.00000
54 -2.6675 2.00000
55 -2.5077 2.00000
56 -2.4139 2.00000
57 -2.2133 2.00000
58 -2.1452 2.00000
59 -2.0950 2.00000
60 -1.9846 2.00000
61 -1.6536 2.00000
62 -1.5462 2.00000
63 -1.4693 2.00000
64 -1.4208 2.00000
65 -1.1826 2.00000
66 -1.1676 2.00000
67 -0.8298 2.00000
68 -0.5481 2.00000
69 -0.4612 2.00000
70 -0.3624 2.00000
71 -0.0044 2.00111
72 0.3596 1.99822
73 1.3796 -0.00000
74 1.4664 -0.00000
75 1.5625 -0.00000
76 1.7035 -0.00000
77 1.8590 -0.00000
78 1.8827 -0.00000
79 1.9521 -0.00000
80 2.0439 -0.00000
81 2.2173 -0.00000
82 2.4767 -0.00000
83 2.6562 -0.00000
84 2.7541 -0.00000
85 2.9827 -0.00000
86 3.1560 -0.00000
87 3.2506 -0.00000
88 3.3035 -0.00000
89 3.3469 -0.00000
90 3.4344 -0.00000
91 3.4626 -0.00000
92 3.6892 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.3413 2.00000
2 -20.4822 2.00000
3 -20.4652 2.00000
4 -20.3057 2.00000
5 -20.2819 2.00000
6 -19.7350 2.00000
7 -19.7224 2.00000
8 -10.8930 2.00000
9 -10.7104 2.00000
10 -10.5153 2.00000
11 -10.0613 2.00000
12 -9.9245 2.00000
13 -9.5623 2.00000
14 -9.3061 2.00000
15 -9.1246 2.00000
16 -8.6054 2.00000
17 -8.4932 2.00000
18 -8.2879 2.00000
19 -8.2821 2.00000
20 -8.0794 2.00000
21 -7.8034 2.00000
22 -7.4273 2.00000
23 -7.4058 2.00000
24 -7.2346 2.00000
25 -7.1073 2.00000
26 -6.6908 2.00000
27 -6.4500 2.00000
28 -6.4140 2.00000
29 -6.3944 2.00000
30 -6.0305 2.00000
31 -5.8215 2.00000
32 -5.4953 2.00000
33 -5.1819 2.00000
34 -5.0609 2.00000
35 -4.7294 2.00000
36 -4.5866 2.00000
37 -4.3385 2.00000
38 -4.3031 2.00000
39 -4.2826 2.00000
40 -4.1088 2.00000
41 -3.9608 2.00000
42 -3.8100 2.00000
43 -3.7817 2.00000
44 -3.7556 2.00000
45 -3.7192 2.00000
46 -3.6249 2.00000
47 -3.5453 2.00000
48 -3.4291 2.00000
49 -3.2832 2.00000
50 -3.2322 2.00000
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band No. band energies occupation
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k-point 4 : 0.5000 0.0000 0.3333
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
19.052 26.585 0.001 0.001 -0.000 0.002 0.001 -0.000
26.585 37.100 0.001 0.001 -0.000 0.003 0.002 -0.000
0.001 0.001 4.274 -0.000 -0.000 7.970 -0.000 -0.000
0.001 0.001 -0.000 4.274 0.000 -0.000 7.970 0.000
-0.000 -0.000 -0.000 0.000 4.274 -0.000 0.000 7.970
0.002 0.003 7.970 -0.000 -0.000 14.870 -0.001 -0.000
0.001 0.002 -0.000 7.970 0.000 -0.001 14.870 0.000
-0.000 -0.000 -0.000 0.000 7.970 -0.000 0.000 14.870
total augmentation occupancy for first ion, spin component: 1
5.557 -2.079 -0.001 0.038 0.008 0.001 -0.011 -0.003
-2.079 0.891 -0.013 -0.038 -0.006 0.002 0.009 0.002
-0.001 -0.013 2.982 0.018 -0.003 -0.669 -0.002 0.001
0.038 -0.038 0.018 2.896 -0.006 -0.002 -0.649 0.001
0.008 -0.006 -0.003 -0.006 2.900 0.001 0.001 -0.643
0.001 0.002 -0.669 -0.002 0.001 0.158 0.000 -0.000
-0.011 0.009 -0.002 -0.649 0.001 0.000 0.153 -0.000
-0.003 0.002 0.001 0.001 -0.643 -0.000 -0.000 0.151
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 54.17790 54.17790 54.17790
Ewald 13259.66611-15939.89339 13159.13646 43.66103 69.37698 -76.18753
Hartree 14687.92288-13431.30120 14538.59031 -7.97581 25.79307 -16.87768
E(xc) -533.75759 -534.77752 -533.15240 0.23422 0.04035 -0.16275
Local -29734.62796 27539.34186-29491.29162 -26.93717 -87.27179 85.27550
n-local 696.41206 692.59599 688.09663 1.97459 1.03479 -3.71505
augment -88.21788 -83.42100 -85.43291 -0.67988 -0.40148 0.74503
Kinetic 1662.11898 1698.13448 1664.48735 -13.13373 -8.37622 11.50325
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 3.6945000 -5.1428857 -5.3882773 -2.8567562 0.1956881 0.5807668
in kB 5.6286239 -7.8352604 -8.2091180 -4.3523092 0.2981337 0.8848066
external PRESSURE = -3.4719181 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
-----------------------------------------------------------------------------------------------
0.181E+00 0.916E+02 0.327E+01 -.154E+00 -.920E+02 -.354E+01 -.158E-01 0.463E+00 0.273E+00 0.756E-05 -.212E-03 0.405E-04
-.434E+00 0.936E+01 0.402E+00 0.322E+00 -.923E+01 -.477E+00 0.148E+00 -.181E+00 0.288E-01 0.320E-04 0.430E-03 -.728E-04
0.124E+01 0.913E+02 -.362E+01 -.117E+01 -.916E+02 0.379E+01 -.950E-01 0.462E+00 -.152E+00 0.400E-03 -.259E-03 -.921E-04
0.193E+01 0.776E+01 0.147E+01 -.176E+01 -.787E+01 -.113E+01 -.165E+00 0.114E+00 -.350E+00 0.414E-03 0.460E-03 0.554E-04
0.296E+02 -.314E+03 0.351E+02 -.285E+02 0.316E+03 -.326E+02 -.106E+01 -.208E+01 -.267E+01 0.179E-03 -.578E-03 0.925E-03
-.192E+02 -.318E+03 -.398E+02 0.179E+02 0.320E+03 0.375E+02 0.137E+01 -.188E+01 0.222E+01 -.602E-03 -.700E-03 -.709E-03
0.423E+01 -.170E+03 -.933E+01 -.386E+01 0.170E+03 0.853E+01 -.300E+00 0.253E+00 0.881E+00 0.437E-04 0.588E-03 0.650E-03
-.240E+01 -.175E+03 0.109E+02 0.228E+01 0.175E+03 -.912E+01 0.159E-01 0.702E-01 -.176E+01 0.537E-03 0.305E-03 -.222E-03
0.198E+00 -.775E+02 -.138E+01 -.239E+00 0.782E+02 0.930E+00 0.138E+00 -.564E+00 0.374E+00 0.426E-04 0.110E-03 0.252E-03
0.209E+01 0.190E+03 0.510E+02 -.209E+01 -.188E+03 -.526E+02 0.768E-03 -.148E+01 0.163E+01 0.796E-05 -.727E-03 -.283E-03
0.228E+01 -.803E+02 -.196E+01 -.257E+01 0.801E+02 0.178E+01 0.249E+00 0.215E+00 0.254E+00 0.410E-03 0.842E-04 -.347E-03
0.249E+01 0.188E+03 -.508E+02 -.254E+01 -.187E+03 0.524E+02 0.406E-01 -.134E+01 -.169E+01 0.315E-03 -.770E-03 0.289E-03
0.355E+00 0.932E+02 0.264E+01 -.346E+00 -.935E+02 -.291E+01 0.476E-01 0.286E+00 0.307E+00 0.116E-03 -.215E-03 -.200E-05
0.896E+00 0.142E+02 -.566E+00 -.759E+00 -.138E+02 0.209E+00 -.113E+00 -.349E+00 0.320E+00 0.173E-03 0.405E-03 -.810E-04
-.496E+00 0.904E+02 -.326E+01 0.470E+00 -.907E+02 0.347E+01 0.755E-01 0.395E+00 -.189E+00 -.302E-03 -.263E-04 -.734E-05
-.175E+01 0.831E+01 0.145E+01 0.151E+01 -.828E+01 -.105E+01 0.326E+00 -.114E+00 -.377E+00 -.239E-03 0.566E-03 -.235E-03
-.412E+01 -.241E+03 0.204E+02 0.821E+01 0.240E+03 -.211E+02 -.426E+01 0.922E+00 0.837E+00 0.369E-04 0.524E-04 -.421E-03
-.345E+01 -.134E+03 0.611E+02 0.293E+01 0.132E+03 -.613E+02 0.540E+00 0.182E+01 0.130E+00 -.300E-03 0.642E-04 0.999E-03
0.206E+01 -.184E+03 0.658E+01 -.173E+01 0.184E+03 -.523E+01 -.376E+00 0.329E+00 -.124E+01 -.411E-04 0.173E-03 -.212E-03
0.327E+00 -.674E+02 -.225E+00 -.207E+00 0.680E+02 -.164E+00 -.136E+00 -.674E+00 0.362E+00 0.121E-03 0.248E-03 0.972E-04
0.204E+01 0.189E+03 0.503E+02 -.211E+01 -.188E+03 -.518E+02 0.801E-01 -.152E+01 0.157E+01 -.247E-04 -.562E-03 -.351E-03
-.161E+01 -.817E+02 -.468E+01 0.190E+01 0.811E+02 0.395E+01 -.221E+00 0.551E+00 0.808E+00 -.114E-03 -.343E-03 -.255E-04
0.241E+01 0.187E+03 -.513E+02 -.234E+01 -.186E+03 0.529E+02 -.410E-01 -.128E+01 -.167E+01 -.293E-03 -.454E-03 0.495E-03
-.471E+02 -.434E+03 0.336E+01 0.692E+02 0.464E+03 -.124E+02 -.221E+02 -.295E+02 0.921E+01 -.180E-02 -.449E-02 0.202E-01
-.969E+01 -.631E+03 -.274E+02 0.390E+02 0.654E+03 0.312E+02 -.293E+02 -.229E+02 -.390E+01 -.475E-02 -.639E-02 -.113E-02
-.260E+02 0.617E+03 0.512E+02 0.492E+02 -.639E+03 -.577E+02 -.231E+02 0.216E+02 0.635E+01 0.460E-03 -.313E-02 -.236E-03
-.257E+02 0.612E+03 -.506E+02 0.493E+02 -.633E+03 0.568E+02 -.235E+02 0.206E+02 -.620E+01 0.110E-02 -.276E-02 -.464E-03
-.254E+02 0.620E+03 0.520E+02 0.485E+02 -.642E+03 -.591E+02 -.230E+02 0.219E+02 0.710E+01 -.649E-03 -.365E-02 -.175E-02
-.254E+02 0.610E+03 -.512E+02 0.490E+02 -.630E+03 0.574E+02 -.235E+02 0.207E+02 -.613E+01 -.190E-03 -.489E-02 -.538E-03
-.290E+02 -.650E+03 0.735E+02 0.240E+02 0.664E+03 -.112E+03 0.517E+01 -.137E+02 0.388E+02 -.184E-01 0.838E-02 -.148E-01
0.620E+02 -.221E+03 -.332E+02 -.641E+02 0.218E+03 0.348E+02 0.226E+01 0.306E+01 -.169E+01 -.402E-02 -.221E-02 0.875E-04
0.408E+02 0.105E+03 -.310E+02 -.461E+02 -.106E+03 0.358E+02 0.526E+01 0.585E+00 -.470E+01 -.111E-03 -.213E-03 0.470E-04
0.416E+02 0.106E+03 0.307E+02 -.470E+02 -.107E+03 -.354E+02 0.532E+01 0.743E+00 0.468E+01 0.702E-05 -.201E-03 -.587E-04
0.408E+02 0.106E+03 -.319E+02 -.460E+02 -.106E+03 0.367E+02 0.522E+01 0.614E+00 -.477E+01 -.179E-03 -.229E-03 0.120E-03
0.416E+02 0.105E+03 0.306E+02 -.470E+02 -.106E+03 -.353E+02 0.533E+01 0.711E+00 0.468E+01 -.234E-03 -.270E-03 -.148E-03
0.799E+02 -.109E+03 -.158E+02 -.884E+02 0.110E+03 0.172E+02 0.823E+01 -.122E+01 -.120E+01 0.191E-02 -.112E-02 -.488E-04
-.638E+02 -.125E+03 -.454E+02 0.698E+02 0.127E+03 0.499E+02 -.625E+01 -.225E+01 -.466E+01 0.713E-03 0.264E-04 0.638E-03
0.402E+02 -.442E+02 -.640E+02 -.444E+02 0.428E+02 0.700E+02 0.436E+01 0.153E+01 -.620E+01 0.953E-03 -.525E-04 -.885E-03
-----------------------------------------------------------------------------------------------
0.113E+03 -.169E+02 -.312E+02 0.853E-13 -.192E-12 -.853E-13 -.113E+03 0.169E+02 0.313E+02 -.242E-01 -.226E-01 0.180E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22502 6.24769 1.96423 0.009824 0.050526 0.010961
1.23824 8.20692 0.63813 0.035448 -0.052196 -0.048369
3.13537 6.25357 3.37011 -0.024868 0.089431 0.017341
3.16176 8.22090 4.68768 0.009385 0.003414 -0.013746
1.43738 14.21205 1.54555 0.028222 -0.233560 -0.196259
2.50460 14.22963 4.15145 0.057290 -0.000654 -0.080798
1.34494 11.99948 0.67554 0.073577 0.024959 0.080547
3.24395 12.05186 4.72059 -0.111067 0.058659 0.028023
1.25378 10.09858 2.03814 0.095557 0.091630 -0.075776
1.24322 4.26074 0.65379 0.004160 -0.000855 0.049414
3.22517 10.15402 3.30861 -0.039819 -0.010302 0.068161
3.15955 4.27283 4.69765 -0.011940 -0.026955 -0.049570
5.04806 6.23627 1.98218 0.055405 -0.007577 0.035279
5.06816 8.16305 0.63747 0.023321 -0.023159 -0.038266
6.97178 6.26944 3.36312 0.047932 0.048817 0.024746
6.97486 8.22429 4.69908 0.081400 -0.089829 0.022111
0.25245 14.15455 3.55424 -0.178328 -0.098465 0.168250
5.21205 12.07209 0.59627 0.012414 -0.030512 -0.001888
7.14333 12.15292 4.64423 -0.042802 0.173028 0.101133
5.13100 10.11503 1.92445 -0.017841 -0.073381 -0.027997
5.07300 4.25986 0.65999 0.013434 -0.028335 0.007515
6.99027 10.16232 3.35398 0.071026 0.030553 0.080478
6.98905 4.28573 4.69647 0.028986 -0.003554 -0.051470
5.25799 13.30209 1.75513 -0.102037 -0.047173 0.150819
7.27642 15.62990 4.02417 0.043229 -0.030251 -0.061578
1.31187 2.95809 1.73229 0.050218 0.029541 -0.082839
3.23471 2.97537 3.61275 0.056907 0.000622 0.055624
5.14451 2.94120 1.71994 0.044645 0.050920 -0.034434
7.06341 2.99442 3.60372 0.028539 0.013165 0.082829
3.91996 15.96988 1.90265 0.152633 0.058278 0.054263
3.03189 15.09048 2.40699 0.124234 0.096907 -0.026538
0.55323 2.90622 2.38914 -0.036985 -0.028292 0.039921
2.47265 2.90142 2.96349 -0.038162 -0.011967 -0.041762
4.39358 2.88580 2.38526 -0.044809 -0.025912 0.010334
6.30112 2.92500 2.95503 -0.049544 -0.055225 -0.059178
6.32639 15.74329 4.14805 -0.287280 -0.113601 0.164579
4.66047 16.22558 2.48956 -0.251576 0.011421 -0.157761
4.69351 13.08295 2.53445 0.089273 0.159886 -0.204100
-----------------------------------------------------------------------------------
total drift: 0.041980 -0.012586 0.055947
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -207.6617138656 eV
energy without entropy= -207.6637725945 energy(sigma->0) = -207.66240011
d Force = 0.1379330E-01[ 0.986E-02, 0.177E-01] d Energy = 0.1392094E-01-0.128E-03
d Force = 0.1244591E+02[ 0.125E+02, 0.124E+02] d Ewald = 0.1244601E+02-0.941E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.013921 1 .order -0.013793 -0.017726 -0.009861
(g-gl).g = 0.804E-01 g.g = 0.838E-01 gl.gl = 0.713E-01
g(Force) = 0.838E-01 g(Stress)= 0.000E+00 ortho =-0.152E-02
gamma = 1.12775
trial = 0.21601
opt step = 0.44185 (harmonic = 0.48683) maximal distance =0.02479207
next E = -207.667015 (d E = -0.01922)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1280215E-02 (-0.2323834E+00)
number of electron 143.9999918 magnetization
augmentation part -0.5773439 magnetization
free energy = -0.207660434551E+03 energy without entropy= -0.207662483525E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 2) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.7495281E-02 (-0.8357609E-02)
number of electron 143.9999918 magnetization
augmentation part -0.5774092 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8693
0.8693
free energy = -0.207667929832E+03 energy without entropy= -0.207669981426E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 3) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) : 0.3316606E-03 (-0.1813501E-03)
number of electron 143.9999918 magnetization
augmentation part -0.5771048 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3543
1.1267 1.5818
free energy = -0.207667598171E+03 energy without entropy= -0.207669651698E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 4) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.1820001E-04 (-0.1233711E-03)
number of electron 143.9999918 magnetization
augmentation part -0.5779980 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3255
2.0309 0.9728 0.9728
free energy = -0.207667616371E+03 energy without entropy= -0.207669669809E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 5) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.2787934E-04 (-0.3436775E-04)
number of electron 143.9999918 magnetization
augmentation part -0.5784650 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3704
2.4207 0.8785 1.0913 1.0913
free energy = -0.207667644251E+03 energy without entropy= -0.207669697408E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 6) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.1005401E-04 (-0.1257446E-04)
number of electron 143.9999918 magnetization
augmentation part -0.5780996 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2768
2.3937 0.9586 0.9586 1.0365 1.0365
free energy = -0.207667654305E+03 energy without entropy= -0.207669707435E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 7) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.5065831E-06 (-0.8445873E-06)
number of electron 143.9999918 magnetization
augmentation part -0.5780996 magnetization
free energy = -0.207667654811E+03 energy without entropy= -0.207669707933E+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 -88.6543 2 -88.6961 3 -88.6657 4 -88.7098 5 -88.3974
6 -88.3318 7 -88.5834 8 -88.5579 9 -88.5750 10 -89.0400
11 -88.7165 12 -89.0557 13 -88.6476 14 -88.6403 15 -88.6682
16 -88.6792 17 -89.1010 18 -89.1522 19 -88.6913 20 -88.5871
21 -89.0572 22 -88.7036 23 -89.0626 24 -76.0295 25 -75.9902
26 -75.8733 27 -75.8931 28 -75.8914 29 -75.9079 30 -76.8276
31 -32.8771 32 -39.1886 33 -39.2185 34 -39.2143 35 -39.2424
36 -40.3331 37 -40.6589 38 -40.1506
E-fermi : 0.5250 XC(G=0): -5.5910 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.2796 2.00000
2 -20.6373 2.00000
3 -20.3388 2.00000
4 -20.2608 2.00000
5 -20.1052 2.00000
6 -20.0875 2.00000
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69 -0.4685 2.00000
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71 -0.0065 2.00111
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92 3.6803 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.2793 2.00000
2 -20.4859 2.00000
3 -20.4681 2.00000
4 -20.3385 2.00000
5 -20.2609 2.00000
6 -19.7381 2.00000
7 -19.7244 2.00000
8 -10.8950 2.00000
9 -10.7161 2.00000
10 -10.5146 2.00000
11 -10.0665 2.00000
12 -9.9195 2.00000
13 -9.5075 2.00000
14 -9.3149 2.00000
15 -9.1169 2.00000
16 -8.6265 2.00000
17 -8.4812 2.00000
18 -8.2918 2.00000
19 -8.2837 2.00000
20 -8.0840 2.00000
21 -7.8048 2.00000
22 -7.4312 2.00000
23 -7.4100 2.00000
24 -7.2384 2.00000
25 -7.1133 2.00000
26 -6.6920 2.00000
27 -6.4533 2.00000
28 -6.4159 2.00000
29 -6.3983 2.00000
30 -6.0341 2.00000
31 -5.8267 2.00000
32 -5.4882 2.00000
33 -5.1838 2.00000
34 -5.0562 2.00000
35 -4.7075 2.00000
36 -4.5766 2.00000
37 -4.3327 2.00000
38 -4.3076 2.00000
39 -4.2845 2.00000
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55 -2.6419 2.00000
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57 -2.4359 2.00000
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62 -1.9042 2.00000
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68 -1.1284 2.00000
69 -1.0825 2.00000
70 -0.7245 2.00000
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k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.2792 2.00000
2 -20.6065 2.00000
3 -20.3358 2.00000
4 -20.2610 2.00000
5 -20.1032 2.00000
6 -20.0856 2.00000
7 -19.6304 2.00000
8 -10.8307 2.00000
9 -10.4493 2.00000
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14 -9.2347 2.00000
15 -9.1584 2.00000
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17 -8.9230 2.00000
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19 -8.5084 2.00000
20 -8.2662 2.00000
21 -8.2161 2.00000
22 -7.9504 2.00000
23 -7.6687 2.00000
24 -7.2601 2.00000
25 -7.1743 2.00000
26 -6.8986 2.00000
27 -6.5154 2.00000
28 -6.3494 2.00000
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31 -5.7745 2.00000
32 -5.7186 2.00000
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37 -4.6681 2.00000
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52 -2.6663 2.00000
53 -2.6311 2.00000
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55 -2.3245 2.00000
56 -2.0773 2.00000
57 -1.9105 2.00000
58 -1.7612 2.00000
59 -1.6616 2.00000
60 -1.6413 2.00000
61 -1.5671 2.00000
62 -1.3145 2.00000
63 -1.2253 2.00000
64 -1.0947 2.00000
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67 -0.6794 2.00000
68 -0.6444 2.00000
69 -0.5594 2.00000
70 -0.3416 2.00000
71 -0.2414 2.00000
72 -0.1183 2.00005
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92 3.9318 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.2788 2.00000
2 -20.4623 2.00000
3 -20.4442 2.00000
4 -20.3355 2.00000
5 -20.2610 2.00000
6 -19.7657 2.00000
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24 -7.1783 2.00000
25 -7.1675 2.00000
26 -6.7209 2.00000
27 -6.2446 2.00000
28 -5.9434 2.00000
29 -5.7417 2.00000
30 -5.6696 2.00000
31 -5.4717 2.00000
32 -5.3527 2.00000
33 -5.3288 2.00000
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35 -4.9365 2.00000
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38 -4.4331 2.00000
39 -4.3494 2.00000
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55 -2.7109 2.00000
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69 -0.6528 2.00000
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72 -0.0659 2.00024
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91 4.1414 -0.00000
92 4.1966 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.052 26.585 0.001 0.001 -0.000 0.002 0.001 -0.000
26.585 37.100 0.001 0.001 -0.000 0.003 0.002 -0.000
0.001 0.001 4.274 -0.000 -0.000 7.970 -0.000 -0.000
0.001 0.001 -0.000 4.274 0.000 -0.000 7.970 0.000
-0.000 -0.000 -0.000 0.000 4.274 -0.000 0.000 7.969
0.002 0.003 7.970 -0.000 -0.000 14.870 -0.001 -0.000
0.001 0.002 -0.000 7.970 0.000 -0.001 14.870 0.000
-0.000 -0.000 -0.000 0.000 7.969 -0.000 0.000 14.869
total augmentation occupancy for first ion, spin component: 1
5.540 -2.069 -0.001 0.038 0.010 0.001 -0.011 -0.004
-2.069 0.886 -0.013 -0.038 -0.007 0.002 0.009 0.002
-0.001 -0.013 2.975 0.017 -0.002 -0.667 -0.002 0.001
0.038 -0.038 0.017 2.888 -0.006 -0.002 -0.647 0.001
0.010 -0.007 -0.002 -0.006 2.892 0.001 0.001 -0.640
0.001 0.002 -0.667 -0.002 0.001 0.158 0.000 -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 54.17790 54.17790 54.17790
Ewald 13245.91167-15929.26977 13149.23909 44.69352 68.99952 -78.30452
Hartree 14674.98972-13419.43923 14526.48478 -7.33321 25.27260 -17.12256
E(xc) -533.71606 -534.74177 -533.11254 0.23558 0.04235 -0.16840
Local -29708.18510 27516.66157-29468.90261 -28.46395 -86.25024 87.03022
n-local 696.38883 692.60143 688.10952 1.99209 1.04933 -3.73993
augment -88.22418 -83.41783 -85.45433 -0.69533 -0.40466 0.78568
Kinetic 1662.02105 1698.03665 1664.13739 -13.28690 -8.58425 11.98782
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 3.3638252 -5.3910560 -5.3208061 -2.8581970 0.1246546 0.4683153
in kB 5.1248361 -8.2133514 -8.1063246 -4.3545043 0.1899130 0.7134851
external PRESSURE = -3.7316133 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
-----------------------------------------------------------------------------------------------
0.201E+00 0.915E+02 0.331E+01 -.172E+00 -.920E+02 -.355E+01 -.168E-01 0.463E+00 0.263E+00 0.778E-05 -.241E-03 0.414E-04
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0.363E+00 -.673E+02 -.125E+00 -.247E+00 0.679E+02 -.267E+00 -.138E+00 -.667E+00 0.363E+00 0.113E-03 0.309E-03 0.788E-04
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-.889E+01 -.632E+03 -.269E+02 0.376E+02 0.655E+03 0.303E+02 -.290E+02 -.234E+02 -.339E+01 -.374E-02 -.797E-02 -.108E-02
-.259E+02 0.617E+03 0.512E+02 0.490E+02 -.638E+03 -.576E+02 -.231E+02 0.216E+02 0.633E+01 0.491E-03 -.338E-02 -.253E-03
-.256E+02 0.612E+03 -.505E+02 0.491E+02 -.633E+03 0.567E+02 -.234E+02 0.207E+02 -.617E+01 0.118E-02 -.301E-02 -.441E-03
-.254E+02 0.620E+03 0.519E+02 0.484E+02 -.642E+03 -.590E+02 -.230E+02 0.219E+02 0.711E+01 -.598E-03 -.396E-02 -.175E-02
-.254E+02 0.609E+03 -.511E+02 0.489E+02 -.630E+03 0.573E+02 -.235E+02 0.207E+02 -.613E+01 -.186E-03 -.525E-02 -.529E-03
-.286E+02 -.649E+03 0.737E+02 0.234E+02 0.663E+03 -.112E+03 0.530E+01 -.136E+02 0.389E+02 -.188E-01 0.658E-02 -.147E-01
0.605E+02 -.221E+03 -.330E+02 -.625E+02 0.218E+03 0.346E+02 0.230E+01 0.311E+01 -.173E+01 -.410E-02 -.283E-02 0.113E-03
0.407E+02 0.105E+03 -.309E+02 -.459E+02 -.105E+03 0.356E+02 0.525E+01 0.578E+00 -.468E+01 -.120E-03 -.241E-03 0.538E-04
0.415E+02 0.106E+03 0.306E+02 -.469E+02 -.107E+03 -.353E+02 0.531E+01 0.732E+00 0.466E+01 0.893E-05 -.230E-03 -.611E-04
0.406E+02 0.106E+03 -.319E+02 -.459E+02 -.107E+03 0.367E+02 0.521E+01 0.625E+00 -.476E+01 -.160E-03 -.264E-03 0.113E-03
0.416E+02 0.105E+03 0.306E+02 -.469E+02 -.106E+03 -.353E+02 0.532E+01 0.711E+00 0.467E+01 -.230E-03 -.306E-03 -.141E-03
0.793E+02 -.108E+03 -.168E+02 -.874E+02 0.109E+03 0.183E+02 0.806E+01 -.111E+01 -.129E+01 0.175E-02 -.138E-02 -.281E-04
-.635E+02 -.125E+03 -.455E+02 0.694E+02 0.127E+03 0.500E+02 -.620E+01 -.226E+01 -.467E+01 0.632E-03 -.292E-03 0.635E-03
0.414E+02 -.446E+02 -.644E+02 -.461E+02 0.431E+02 0.709E+02 0.458E+01 0.153E+01 -.637E+01 0.917E-03 -.137E-03 -.838E-03
-----------------------------------------------------------------------------------------------
0.113E+03 -.170E+02 -.318E+02 0.426E-13 0.117E-11 -.568E-13 -.113E+03 0.171E+02 0.318E+02 -.241E-01 -.311E-01 0.189E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22565 6.24799 1.96361 0.011539 0.049096 0.014936
1.24122 8.20918 0.63746 0.037802 -0.065496 -0.043375
3.13750 6.25375 3.37022 -0.033655 0.087543 0.011565
3.16497 8.22287 4.68752 0.010145 -0.007855 -0.012015
1.43377 14.21308 1.54835 0.002038 -0.245306 -0.231326
2.50149 14.23448 4.14855 0.051716 -0.031042 -0.054928
1.35279 12.00264 0.67877 0.061477 -0.001245 0.053718
3.25015 12.05793 4.71840 -0.118888 0.059458 0.047267
1.25864 10.09858 2.04018 0.102531 0.107890 -0.091448
1.24392 4.25862 0.65337 0.002246 0.018046 0.047363
3.23089 10.15571 3.30972 -0.053254 -0.005082 0.074589
3.16099 4.27104 4.69728 -0.020314 -0.012622 -0.044451
5.04956 6.23633 1.98036 0.053559 -0.006134 0.048568
5.07094 8.16449 0.63711 0.019758 -0.035265 -0.037986
6.97163 6.26932 3.36450 0.061831 0.037139 0.013465
6.97724 8.22562 4.69898 0.080923 -0.117137 0.029925
0.24727 14.15373 3.55160 -0.174270 -0.127905 0.203181
5.21680 12.07385 0.59858 0.011828 -0.001945 0.020044
7.15030 12.14760 4.64506 -0.055081 0.204397 0.120451
5.13439 10.11547 1.92384 -0.023141 -0.070475 -0.030186
5.07339 4.25832 0.66044 0.016392 -0.026616 -0.003180
6.99328 10.15870 3.35232 0.074333 0.058630 0.084586
6.98896 4.28262 4.69622 0.034290 0.012627 -0.046965
5.25844 13.30022 1.76444 0.132859 0.016514 -0.206326
7.26981 15.62791 4.02253 -0.244356 0.004168 -0.028211
1.31226 2.95654 1.73240 0.035121 0.029110 -0.062867
3.23524 2.97407 3.61217 0.038133 -0.003918 0.034408
5.14422 2.93924 1.71918 0.034990 0.043725 -0.011030
7.06375 2.99172 3.60315 0.011451 0.011922 0.065647
3.91118 15.97661 1.89406 0.058306 -0.077287 0.180001
3.02322 15.09178 2.40591 0.314338 0.287740 -0.128732
0.55300 2.90542 2.38980 -0.020180 -0.029249 0.025561
2.47227 2.90129 2.96250 -0.018356 -0.012590 -0.026970
4.39336 2.88219 2.38535 -0.032121 -0.019073 -0.003833
6.30098 2.92210 2.95409 -0.034356 -0.053162 -0.046608
6.31478 15.73068 4.16072 -0.013324 -0.140657 0.129030
4.64987 16.23429 2.48453 -0.285179 -0.002617 -0.189820
4.69057 13.08952 2.53233 -0.131131 0.064672 0.095952
-----------------------------------------------------------------------------------
total drift: 0.040252 -0.007211 0.057500
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -207.6676548111 eV
energy without entropy= -207.6697079326 energy(sigma->0) = -207.66833918
d Force = 0.5869889E-02[ 0.143E-02, 0.103E-01] d Energy = 0.5940945E-02-0.711E-04
d Force = 0.1302808E+02[ 0.130E+02, 0.130E+02] d Ewald = 0.1302818E+02-0.105E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9753390E-02 (-0.6761077E-01)
number of electron 143.9999911 magnetization
augmentation part -0.5785397 magnetization
free energy = -0.207677407694E+03 energy without entropy= -0.207679470002E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 2) ---------------------------------------
eigenvalue-minimisations : 836
total energy-change (2. order) :-0.2131890E-02 (-0.2390642E-02)
number of electron 143.9999911 magnetization
augmentation part -0.5768685 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8667
0.8667
free energy = -0.207679539585E+03 energy without entropy= -0.207681598089E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 3) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) : 0.1319121E-03 (-0.5677978E-04)
number of electron 143.9999911 magnetization
augmentation part -0.5763740 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4131
1.0220 1.8041
free energy = -0.207679407673E+03 energy without entropy= -0.207681465916E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 4) ---------------------------------------
eigenvalue-minimisations : 812
total energy-change (2. order) :-0.3556029E-04 (-0.7289382E-04)
number of electron 143.9999911 magnetization
augmentation part -0.5774268 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2777
1.9789 0.9272 0.9272
free energy = -0.207679443233E+03 energy without entropy= -0.207681501521E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 5) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.7275370E-05 (-0.1196195E-04)
number of electron 143.9999911 magnetization
augmentation part -0.5773031 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3634
2.4658 1.0648 1.0648 0.8581
free energy = -0.207679435958E+03 energy without entropy= -0.207681493731E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 6) ---------------------------------------
eigenvalue-minimisations : 828
total energy-change (2. order) :-0.7389181E-05 (-0.8013710E-05)
number of electron 143.9999911 magnetization
augmentation part -0.5773031 magnetization
free energy = -0.207679443347E+03 energy without entropy= -0.207681500946E+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 -88.6511 2 -88.6931 3 -88.6622 4 -88.7061 5 -88.3944
6 -88.3320 7 -88.5773 8 -88.5565 9 -88.5717 10 -89.0368
11 -88.7128 12 -89.0528 13 -88.6441 14 -88.6368 15 -88.6649
16 -88.6759 17 -89.1025 18 -89.1496 19 -88.6894 20 -88.5835
21 -89.0541 22 -88.7018 23 -89.0595 24 -76.0305 25 -75.9851
26 -75.8773 27 -75.8969 28 -75.8960 29 -75.9120 30 -76.8516
31 -32.8834 32 -39.1751 33 -39.2063 34 -39.2071 35 -39.2279
36 -40.3203 37 -40.7347 38 -40.1506
E-fermi : 0.5301 XC(G=0): -5.5920 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3372 2.00000
2 -20.6364 2.00000
3 -20.3398 2.00000
4 -20.2535 2.00000
5 -20.1039 2.00000
6 -20.0875 2.00000
7 -19.5876 2.00000
8 -11.2781 2.00000
9 -10.8026 2.00000
10 -10.3299 2.00000
11 -9.7009 2.00000
12 -9.3840 2.00000
13 -9.2586 2.00000
14 -9.2294 2.00000
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16 -8.8560 2.00000
17 -8.7632 2.00000
18 -8.5541 2.00000
19 -8.1812 2.00000
20 -8.0566 2.00000
21 -8.0477 2.00000
22 -7.8717 2.00000
23 -7.5245 2.00000
24 -7.2108 2.00000
25 -7.0531 2.00000
26 -6.8180 2.00000
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28 -6.3404 2.00000
29 -6.2441 2.00000
30 -5.9324 2.00000
31 -5.7010 2.00000
32 -5.5157 2.00000
33 -5.3620 2.00000
34 -5.2596 2.00000
35 -4.9830 2.00000
36 -4.8623 2.00000
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54 -2.6685 2.00000
55 -2.5037 2.00000
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61 -1.6528 2.00000
62 -1.5508 2.00000
63 -1.4652 2.00000
64 -1.4179 2.00000
65 -1.1856 2.00000
66 -1.1687 2.00000
67 -0.8318 2.00000
68 -0.5528 2.00000
69 -0.4625 2.00000
70 -0.3647 2.00000
71 -0.0000 2.00115
72 0.3625 1.99823
73 1.3828 -0.00000
74 1.4650 -0.00000
75 1.5629 -0.00000
76 1.7048 -0.00000
77 1.8615 -0.00000
78 1.8787 -0.00000
79 1.9599 -0.00000
80 2.0420 -0.00000
81 2.2180 -0.00000
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85 2.9816 -0.00000
86 3.1589 -0.00000
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88 3.3027 -0.00000
89 3.3480 -0.00000
90 3.4324 -0.00000
91 3.4642 -0.00000
92 3.6807 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.3370 2.00000
2 -20.4848 2.00000
3 -20.4675 2.00000
4 -20.3395 2.00000
5 -20.2536 2.00000
6 -19.7385 2.00000
7 -19.7235 2.00000
8 -10.8914 2.00000
9 -10.7118 2.00000
10 -10.5100 2.00000
11 -10.0614 2.00000
12 -9.9183 2.00000
13 -9.5396 2.00000
14 -9.3149 2.00000
15 -9.1116 2.00000
16 -8.6291 2.00000
17 -8.4778 2.00000
18 -8.2912 2.00000
19 -8.2801 2.00000
20 -8.0843 2.00000
21 -7.8011 2.00000
22 -7.4284 2.00000
23 -7.4074 2.00000
24 -7.2361 2.00000
25 -7.1100 2.00000
26 -6.6922 2.00000
27 -6.4500 2.00000
28 -6.4134 2.00000
29 -6.3948 2.00000
30 -6.0353 2.00000
31 -5.8283 2.00000
32 -5.4949 2.00000
33 -5.1869 2.00000
34 -5.0642 2.00000
35 -4.7150 2.00000
36 -4.5830 2.00000
37 -4.3345 2.00000
38 -4.3095 2.00000
39 -4.2878 2.00000
40 -4.1127 2.00000
41 -3.9603 2.00000
42 -3.8165 2.00000
43 -3.7856 2.00000
44 -3.7582 2.00000
45 -3.7186 2.00000
46 -3.6273 2.00000
47 -3.5443 2.00000
48 -3.4292 2.00000
49 -3.2899 2.00000
50 -3.2375 2.00000
51 -2.9618 2.00000
52 -2.8863 2.00000
53 -2.7617 2.00000
54 -2.6932 2.00000
55 -2.6377 2.00000
56 -2.5605 2.00000
57 -2.4304 2.00000
58 -2.2056 2.00000
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60 -2.0539 2.00000
61 -2.0285 2.00000
62 -1.9006 2.00000
63 -1.7728 2.00000
64 -1.6592 2.00000
65 -1.4456 2.00000
66 -1.2431 2.00000
67 -1.2077 2.00000
68 -1.1260 2.00000
69 -1.0782 2.00000
70 -0.7237 2.00000
71 -0.4433 2.00000
72 -0.3774 2.00000
73 1.3664 -0.00000
74 1.5238 -0.00000
75 1.6800 -0.00000
76 1.8880 -0.00000
77 2.0687 -0.00000
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79 2.3621 -0.00000
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91 4.0169 -0.00000
92 4.1970 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.3368 2.00000
2 -20.6055 2.00000
3 -20.3369 2.00000
4 -20.2537 2.00000
5 -20.1019 2.00000
6 -20.0857 2.00000
7 -19.6305 2.00000
8 -10.8265 2.00000
9 -10.4445 2.00000
10 -10.0412 2.00000
11 -9.6978 2.00000
12 -9.4181 2.00000
13 -9.3359 2.00000
14 -9.2362 2.00000
15 -9.1556 2.00000
16 -9.1444 2.00000
17 -8.9244 2.00000
18 -8.8184 2.00000
19 -8.5085 2.00000
20 -8.2675 2.00000
21 -8.2137 2.00000
22 -7.9444 2.00000
23 -7.6654 2.00000
24 -7.2576 2.00000
25 -7.1720 2.00000
26 -6.8968 2.00000
27 -6.5127 2.00000
28 -6.3469 2.00000
29 -6.0986 2.00000
30 -5.8074 2.00000
31 -5.7715 2.00000
32 -5.7186 2.00000
33 -5.6658 2.00000
34 -5.3418 2.00000
35 -5.0688 2.00000
36 -4.9558 2.00000
37 -4.6727 2.00000
38 -4.5901 2.00000
39 -4.4797 2.00000
40 -4.4616 2.00000
41 -4.2105 2.00000
42 -4.0973 2.00000
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46 -3.5679 2.00000
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50 -3.0727 2.00000
51 -2.7607 2.00000
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54 -2.5014 2.00000
55 -2.3212 2.00000
56 -2.0772 2.00000
57 -1.9072 2.00000
58 -1.7572 2.00000
59 -1.6604 2.00000
60 -1.6381 2.00000
61 -1.5647 2.00000
62 -1.3116 2.00000
63 -1.2212 2.00000
64 -1.0884 2.00000
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67 -0.6774 2.00000
68 -0.6407 2.00000
69 -0.5568 2.00000
70 -0.3355 2.00000
71 -0.2339 2.00000
72 -0.1116 2.00006
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92 3.9347 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.3365 2.00000
2 -20.4611 2.00000
3 -20.4436 2.00000
4 -20.3366 2.00000
5 -20.2537 2.00000
6 -19.7661 2.00000
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19 -8.8403 2.00000
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22 -8.1223 2.00000
23 -7.6177 2.00000
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26 -6.7191 2.00000
27 -6.2451 2.00000
28 -5.9425 2.00000
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31 -5.4736 2.00000
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69 -0.6491 2.00000
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89 3.9825 -0.00000
90 4.0065 -0.00000
91 4.1441 -0.00000
92 4.2003 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.052 26.584 0.001 0.001 -0.000 0.002 0.001 -0.000
26.584 37.099 0.001 0.001 -0.000 0.003 0.002 -0.000
0.001 0.001 4.274 -0.000 -0.000 7.969 -0.000 -0.000
0.001 0.001 -0.000 4.274 0.000 -0.000 7.969 0.000
-0.000 -0.000 -0.000 0.000 4.274 -0.000 0.000 7.969
0.002 0.003 7.969 -0.000 -0.000 14.869 -0.001 -0.000
0.001 0.002 -0.000 7.969 0.000 -0.001 14.869 0.000
-0.000 -0.000 -0.000 0.000 7.969 -0.000 0.000 14.869
total augmentation occupancy for first ion, spin component: 1
5.535 -2.066 -0.000 0.039 0.010 0.001 -0.011 -0.004
-2.066 0.885 -0.013 -0.038 -0.007 0.003 0.009 0.002
-0.000 -0.013 2.972 0.016 -0.002 -0.666 -0.002 0.000
0.039 -0.038 0.016 2.886 -0.006 -0.002 -0.646 0.002
0.010 -0.007 -0.002 -0.006 2.890 0.000 0.001 -0.640
0.001 0.003 -0.666 -0.002 0.000 0.158 -0.000 -0.000
-0.011 0.009 -0.002 -0.646 0.001 -0.000 0.153 -0.000
-0.004 0.002 0.000 0.002 -0.640 -0.000 -0.000 0.150
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 54.17790 54.17790 54.17790
Ewald 13239.06967-15922.56479 13143.87732 46.25348 68.68403 -79.36051
Hartree 14669.30410-13414.24592 14521.67268 -6.80974 25.01898 -17.13870
E(xc) -533.70417 -534.74701 -533.10461 0.23938 0.04438 -0.17201
Local -29695.62137 27504.91274-29458.73796 -30.24582 -85.57352 87.82025
n-local 696.15881 692.69481 687.95989 1.97854 1.02152 -3.79691
augment -88.21225 -83.42085 -85.44025 -0.70864 -0.41139 0.80814
Kinetic 1662.04997 1697.95982 1664.17855 -13.46266 -8.68775 12.36241
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 3.2226607 -5.2332894 -5.4164883 -2.7554496 0.0962462 0.5226644
in kB 4.9097699 -7.9729917 -8.2520979 -4.1979671 0.1466324 0.7962867
external PRESSURE = -3.7717732 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
-----------------------------------------------------------------------------------------------
0.204E+00 0.916E+02 0.333E+01 -.171E+00 -.920E+02 -.357E+01 -.175E-01 0.452E+00 0.254E+00 0.753E-04 0.358E-03 0.344E-04
-.462E+00 0.940E+01 0.318E+00 0.359E+00 -.927E+01 -.399E+00 0.142E+00 -.186E+00 0.557E-01 0.275E-03 -.207E-03 -.455E-03
0.132E+01 0.912E+02 -.367E+01 -.124E+01 -.916E+02 0.381E+01 -.102E+00 0.443E+00 -.136E+00 0.143E-03 0.461E-03 0.101E-03
0.200E+01 0.787E+01 0.149E+01 -.182E+01 -.796E+01 -.115E+01 -.170E+00 0.790E-01 -.353E+00 0.116E-03 0.928E-04 -.310E-04
0.297E+02 -.314E+03 0.351E+02 -.286E+02 0.316E+03 -.327E+02 -.111E+01 -.202E+01 -.262E+01 0.165E-03 -.109E-03 -.971E-03
-.189E+02 -.318E+03 -.401E+02 0.176E+02 0.320E+03 0.378E+02 0.135E+01 -.194E+01 0.224E+01 0.443E-03 0.823E-03 0.737E-03
0.411E+01 -.170E+03 -.909E+01 -.374E+01 0.170E+03 0.829E+01 -.327E+00 0.151E+00 0.823E+00 0.627E-03 0.143E-02 0.977E-03
-.252E+01 -.176E+03 0.109E+02 0.239E+01 0.176E+03 -.909E+01 0.333E-01 0.703E-01 -.176E+01 0.220E-04 0.970E-03 0.760E-04
0.218E+00 -.774E+02 -.130E+01 -.247E+00 0.781E+02 0.868E+00 0.116E+00 -.562E+00 0.353E+00 0.877E-03 0.508E-03 0.122E-03
0.211E+01 0.189E+03 0.511E+02 -.210E+01 -.188E+03 -.527E+02 0.141E-02 -.141E+01 0.161E+01 0.145E-03 -.613E-04 -.550E-03
0.229E+01 -.804E+02 -.218E+01 -.258E+01 0.801E+02 0.197E+01 0.239E+00 0.269E+00 0.285E+00 -.823E-04 -.739E-04 -.354E-03
0.257E+01 0.188E+03 -.508E+02 -.262E+01 -.187E+03 0.524E+02 0.263E-01 -.128E+01 -.169E+01 0.248E-03 0.168E-03 0.753E-03
0.381E+00 0.932E+02 0.272E+01 -.375E+00 -.935E+02 -.296E+01 0.392E-01 0.281E+00 0.294E+00 0.177E-03 0.226E-03 -.664E-04
0.915E+00 0.143E+02 -.603E+00 -.788E+00 -.140E+02 0.244E+00 -.108E+00 -.385E+00 0.327E+00 0.432E-04 0.586E-04 -.107E-03
-.575E+00 0.906E+02 -.331E+01 0.546E+00 -.909E+02 0.350E+01 0.961E-01 0.360E+00 -.188E+00 -.360E-04 0.427E-03 0.234E-03
-.183E+01 0.853E+01 0.133E+01 0.159E+01 -.849E+01 -.946E+00 0.323E+00 -.150E+00 -.351E+00 0.149E-03 -.404E-03 -.619E-05
-.460E+01 -.241E+03 0.202E+02 0.863E+01 0.240E+03 -.208E+02 -.416E+01 0.935E+00 0.811E+00 -.158E-02 0.189E-02 0.701E-03
-.372E+01 -.135E+03 0.614E+02 0.318E+01 0.133E+03 -.615E+02 0.543E+00 0.192E+01 0.189E+00 -.328E-06 0.357E-03 0.281E-03
0.193E+01 -.183E+03 0.624E+01 -.159E+01 0.183E+03 -.491E+01 -.404E+00 0.293E+00 -.120E+01 -.691E-04 0.133E-02 0.273E-03
0.341E+00 -.672E+02 -.154E+00 -.226E+00 0.678E+02 -.242E+00 -.133E+00 -.655E+00 0.385E+00 -.240E-03 0.106E-04 -.261E-03
0.201E+01 0.189E+03 0.503E+02 -.208E+01 -.187E+03 -.518E+02 0.865E-01 -.147E+01 0.156E+01 -.131E-05 0.363E-03 -.750E-03
-.162E+01 -.814E+02 -.456E+01 0.191E+01 0.808E+02 0.386E+01 -.221E+00 0.622E+00 0.781E+00 0.114E-03 -.471E-03 -.106E-03
0.237E+01 0.187E+03 -.512E+02 -.230E+01 -.186E+03 0.529E+02 -.345E-01 -.123E+01 -.167E+01 -.197E-03 0.419E-03 0.802E-03
-.475E+02 -.433E+03 0.369E+01 0.704E+02 0.462E+03 -.130E+02 -.227E+02 -.290E+02 0.912E+01 0.643E-02 -.354E-02 0.940E-02
-.903E+01 -.632E+03 -.263E+02 0.377E+02 0.656E+03 0.292E+02 -.289E+02 -.237E+02 -.292E+01 -.219E-01 0.763E-03 -.190E-02
-.258E+02 0.617E+03 0.510E+02 0.488E+02 -.638E+03 -.573E+02 -.230E+02 0.216E+02 0.631E+01 0.355E-02 -.130E-02 -.569E-02
-.254E+02 0.612E+03 -.504E+02 0.488E+02 -.633E+03 0.565E+02 -.234E+02 0.207E+02 -.614E+01 0.317E-02 -.192E-02 0.275E-02
-.253E+02 0.619E+03 0.518E+02 0.483E+02 -.641E+03 -.588E+02 -.229E+02 0.218E+02 0.709E+01 0.795E-03 -.960E-03 -.412E-02
-.253E+02 0.609E+03 -.509E+02 0.486E+02 -.630E+03 0.570E+02 -.234E+02 0.207E+02 -.612E+01 0.115E-02 -.371E-02 0.484E-02
-.284E+02 -.649E+03 0.744E+02 0.231E+02 0.663E+03 -.113E+03 0.535E+01 -.135E+02 0.391E+02 -.173E-01 0.559E-02 0.517E-03
0.610E+02 -.221E+03 -.333E+02 -.631E+02 0.218E+03 0.349E+02 0.225E+01 0.308E+01 -.174E+01 -.138E-02 0.150E-02 0.338E-03
0.405E+02 0.105E+03 -.308E+02 -.457E+02 -.105E+03 0.354E+02 0.521E+01 0.577E+00 -.465E+01 -.277E-03 -.303E-03 0.114E-03
0.414E+02 0.106E+03 0.305E+02 -.467E+02 -.107E+03 -.351E+02 0.527E+01 0.724E+00 0.463E+01 -.320E-03 -.317E-03 -.353E-03
0.405E+02 0.106E+03 -.318E+02 -.457E+02 -.107E+03 0.365E+02 0.518E+01 0.634E+00 -.474E+01 -.517E-03 -.290E-03 0.313E-03
0.414E+02 0.105E+03 0.304E+02 -.466E+02 -.106E+03 -.351E+02 0.528E+01 0.713E+00 0.464E+01 -.474E-03 -.363E-03 -.191E-03
0.792E+02 -.107E+03 -.176E+02 -.872E+02 0.108E+03 0.191E+02 0.804E+01 -.104E+01 -.137E+01 0.289E-02 -.291E-03 -.485E-03
-.639E+02 -.125E+03 -.459E+02 0.701E+02 0.127E+03 0.506E+02 -.630E+01 -.233E+01 -.476E+01 0.315E-03 0.633E-03 0.106E-02
0.418E+02 -.450E+02 -.642E+02 -.466E+02 0.436E+02 0.707E+02 0.462E+01 0.149E+01 -.635E+01 0.375E-03 -.104E-03 0.228E-03
-----------------------------------------------------------------------------------------------
0.113E+03 -.172E+02 -.321E+02 -.639E-13 0.284E-12 -.142E-13 -.113E+03 0.172E+02 0.321E+02 -.221E-01 0.395E-02 0.826E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22614 6.24877 1.96345 0.015228 0.043414 0.016290
1.24336 8.20962 0.63653 0.039152 -0.059304 -0.027274
3.13827 6.25496 3.37043 -0.030586 0.074612 0.004216
3.16689 8.22387 4.68728 0.010666 -0.015205 -0.008357
1.43178 14.21057 1.54700 0.012882 -0.192018 -0.176701
2.50040 14.23679 4.14623 0.034308 -0.027908 -0.064430
1.35794 12.00439 0.68125 0.041864 -0.027154 0.024848
3.25213 12.06207 4.71777 -0.095266 0.050259 0.050829
1.26266 10.09995 2.04017 0.087837 0.089219 -0.083533
1.24434 4.25766 0.65373 0.003415 0.041820 0.022472
3.23342 10.15659 3.31127 -0.048129 0.004953 0.066006
3.16154 4.26988 4.69651 -0.020965 0.007642 -0.031605
5.05107 6.23629 1.97996 0.044525 -0.004806 0.052011
5.07274 8.16486 0.63643 0.018896 -0.044390 -0.033711
6.97233 6.26973 3.36545 0.067269 0.025022 0.002817
6.97960 8.22488 4.69931 0.075643 -0.107227 0.028935
0.24218 14.15167 3.55268 -0.126269 -0.101255 0.173334
5.21960 12.07481 0.60013 -0.001910 -0.010466 0.008986
7.15350 12.14720 4.64704 -0.061610 0.178538 0.130214
5.13599 10.11482 1.92311 -0.018977 -0.058899 -0.012652
5.07382 4.25712 0.66065 0.016687 -0.001518 -0.022766
6.99591 10.15742 3.35246 0.072765 0.074891 0.075187
6.98935 4.28104 4.69549 0.034274 0.036642 -0.022168
5.26036 13.29939 1.76704 0.138521 0.037496 -0.201465
7.26304 15.62684 4.02125 -0.270532 -0.019512 -0.034429
1.31291 2.95604 1.73167 -0.007469 0.007646 0.000156
3.23602 2.97329 3.61228 -0.002546 -0.021820 -0.016501
5.14450 2.93869 1.71861 0.013235 0.018106 0.034111
7.06408 2.99036 3.60366 -0.028162 -0.010983 0.003572
3.90700 15.97940 1.89152 -0.043307 -0.074549 0.012429
3.02233 15.09613 2.40368 0.199288 0.190606 -0.100142
0.55262 2.90461 2.39049 0.022721 -0.025436 -0.009354
2.47182 2.90107 2.96162 0.021277 -0.009904 0.003088
4.39282 2.87993 2.38535 -0.004366 -0.011337 -0.026573
6.30047 2.91981 2.95297 0.009325 -0.044541 -0.009139
6.30813 15.72186 4.16943 0.011155 -0.138601 0.128243
4.64035 16.23912 2.47932 -0.096191 0.068033 -0.053093
4.68727 13.09401 2.53236 -0.134651 0.057933 0.096149
-----------------------------------------------------------------------------------
total drift: 0.007405 -0.026384 0.045851
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -207.6794433470 eV
energy without entropy= -207.6815009459 energy(sigma->0) = -207.68012921
d Force = 0.1173946E-01[ 0.102E-01, 0.133E-01] d Energy = 0.1178854E-01-0.491E-04
d Force = 0.5498773E+01[ 0.550E+01, 0.549E+01] d Ewald = 0.5498783E+01-0.925E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.011789 1 .order -0.011739 -0.013313 -0.010165
(g-gl).g = 0.405E-01 g.g = 0.479E-01 gl.gl = 0.838E-01
g(Force) = 0.479E-01 g(Stress)= 0.000E+00 ortho = 0.633E-02
gamma = 0.48342
trial = 0.26118
opt step = 0.89914 (harmonic = 1.10456) maximal distance =0.02998566
next E = -207.692574 (d E = -0.02492)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.2720614E-02 (-0.4026189E+00)
number of electron 143.9999907 magnetization
augmentation part -0.5780420 magnetization
free energy = -0.207682156571E+03 energy without entropy= -0.207684239015E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 2) ---------------------------------------
eigenvalue-minimisations : 836
total energy-change (2. order) :-0.1275176E-01 (-0.1418891E-01)
number of electron 143.9999907 magnetization
augmentation part -0.5741373 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8582
0.8582
free energy = -0.207694908330E+03 energy without entropy= -0.207696979689E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 3) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.8937440E-03 (-0.3359926E-03)
number of electron 143.9999907 magnetization
augmentation part -0.5729706 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4112
1.0033 1.8192
free energy = -0.207694014586E+03 energy without entropy= -0.207696085444E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 4) ---------------------------------------
eigenvalue-minimisations : 812
total energy-change (2. order) :-0.1800373E-03 (-0.4432542E-03)
number of electron 143.9999907 magnetization
augmentation part -0.5757672 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2911
1.9602 0.9566 0.9566
free energy = -0.207694194623E+03 energy without entropy= -0.207696265749E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 5) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) : 0.5649943E-04 (-0.7351142E-04)
number of electron 143.9999907 magnetization
augmentation part -0.5753756 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3641
2.4627 1.0681 1.0681 0.8576
free energy = -0.207694138124E+03 energy without entropy= -0.207696207612E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 6) ---------------------------------------
eigenvalue-minimisations : 820
total energy-change (2. order) :-0.4450783E-04 (-0.4337481E-04)
number of electron 143.9999907 magnetization
augmentation part -0.5746024 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2292
2.4258 1.0141 1.0141 0.8459 0.8459
free energy = -0.207694182632E+03 energy without entropy= -0.207696251756E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 7) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.5323545E-06 (-0.2128573E-05)
number of electron 143.9999907 magnetization
augmentation part -0.5746024 magnetization
free energy = -0.207694183164E+03 energy without entropy= -0.207696252259E+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 -88.6418 2 -88.6844 3 -88.6522 4 -88.6957 5 -88.3860
6 -88.3315 7 -88.5616 8 -88.5519 9 -88.5623 10 -89.0276
11 -88.7022 12 -89.0441 13 -88.6342 14 -88.6270 15 -88.6555
16 -88.6662 17 -89.1044 18 -89.1419 19 -88.6832 20 -88.5732
21 -89.0451 22 -88.6952 23 -89.0505 24 -76.0287 25 -75.9812
26 -75.8839 27 -75.9026 28 -75.9033 29 -75.9183 30 -76.9082
31 -32.8984 32 -39.1402 33 -39.1745 34 -39.1870 35 -39.1905
36 -40.2826 37 -40.9306 38 -40.1441
E-fermi : 0.5442 XC(G=0): -5.5985 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.4792 2.00000
2 -20.6314 2.00000
3 -20.3376 2.00000
4 -20.2367 2.00000
5 -20.0982 2.00000
6 -20.0848 2.00000
7 -19.5847 2.00000
8 -11.2663 2.00000
9 -10.7900 2.00000
10 -10.3206 2.00000
11 -9.7416 2.00000
12 -9.4259 2.00000
13 -9.2498 2.00000
14 -9.2178 2.00000
15 -8.9513 2.00000
16 -8.8443 2.00000
17 -8.7516 2.00000
18 -8.5482 2.00000
19 -8.1738 2.00000
20 -8.0456 2.00000
21 -8.0359 2.00000
22 -7.8603 2.00000
23 -7.5156 2.00000
24 -7.2044 2.00000
25 -7.0509 2.00000
26 -6.8107 2.00000
27 -6.5132 2.00000
28 -6.3369 2.00000
29 -6.2421 2.00000
30 -5.9299 2.00000
31 -5.7009 2.00000
32 -5.5248 2.00000
33 -5.3654 2.00000
34 -5.2593 2.00000
35 -4.9831 2.00000
36 -4.8656 2.00000
37 -4.6833 2.00000
38 -4.5070 2.00000
39 -4.3649 2.00000
40 -3.9354 2.00000
41 -3.9313 2.00000
42 -3.9002 2.00000
43 -3.8753 2.00000
44 -3.7010 2.00000
45 -3.6194 2.00000
46 -3.5108 2.00000
47 -3.5005 2.00000
48 -3.4817 2.00000
49 -3.3351 2.00000
50 -3.2360 2.00000
51 -2.9956 2.00000
52 -2.9689 2.00000
53 -2.8776 2.00000
54 -2.6591 2.00000
55 -2.4911 2.00000
56 -2.4096 2.00000
57 -2.2099 2.00000
58 -2.1383 2.00000
59 -2.0859 2.00000
60 -1.9802 2.00000
61 -1.6419 2.00000
62 -1.5455 2.00000
63 -1.4493 2.00000
64 -1.4036 2.00000
65 -1.1818 2.00000
66 -1.1588 2.00000
67 -0.8210 2.00000
68 -0.5436 2.00000
69 -0.4463 2.00000
70 -0.3558 2.00000
71 0.0174 2.00125
72 0.3767 1.99805
73 1.3953 -0.00000
74 1.4690 -0.00000
75 1.5727 -0.00000
76 1.7219 -0.00000
77 1.8743 -0.00000
78 1.8905 -0.00000
79 1.9778 -0.00000
80 2.0532 -0.00000
81 2.2289 -0.00000
82 2.4887 -0.00000
83 2.6637 -0.00000
84 2.7639 -0.00000
85 2.9880 -0.00000
86 3.1727 -0.00000
87 3.2526 -0.00000
88 3.3122 -0.00000
89 3.3597 -0.00000
90 3.4427 -0.00000
91 3.4794 -0.00000
92 3.6834 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.4789 2.00000
2 -20.4795 2.00000
3 -20.4631 2.00000
4 -20.3373 2.00000
5 -20.2368 2.00000
6 -19.7364 2.00000
7 -19.7189 2.00000
8 -10.8817 2.00000
9 -10.6997 2.00000
10 -10.4981 2.00000
11 -10.0471 2.00000
12 -9.9210 2.00000
13 -9.6128 2.00000
14 -9.3125 2.00000
15 -9.0966 2.00000
16 -8.6324 2.00000
17 -8.4669 2.00000
18 -8.2871 2.00000
19 -8.2685 2.00000
20 -8.0825 2.00000
21 -7.7899 2.00000
22 -7.4204 2.00000
23 -7.3992 2.00000
24 -7.2288 2.00000
25 -7.1004 2.00000
26 -6.6914 2.00000
27 -6.4402 2.00000
28 -6.4055 2.00000
29 -6.3844 2.00000
30 -6.0372 2.00000
31 -5.8307 2.00000
32 -5.5114 2.00000
33 -5.1943 2.00000
34 -5.0796 2.00000
35 -4.7370 2.00000
36 -4.5970 2.00000
37 -4.3355 2.00000
38 -4.3116 2.00000
39 -4.2930 2.00000
40 -4.1111 2.00000
41 -3.9607 2.00000
42 -3.8194 2.00000
43 -3.7869 2.00000
44 -3.7598 2.00000
45 -3.7236 2.00000
46 -3.6238 2.00000
47 -3.5343 2.00000
48 -3.4218 2.00000
49 -3.2889 2.00000
50 -3.2360 2.00000
51 -2.9539 2.00000
52 -2.8735 2.00000
53 -2.7525 2.00000
54 -2.6903 2.00000
55 -2.6254 2.00000
56 -2.5525 2.00000
57 -2.4150 2.00000
58 -2.1982 2.00000
59 -2.0522 2.00000
60 -2.0417 2.00000
61 -2.0198 2.00000
62 -1.8902 2.00000
63 -1.7648 2.00000
64 -1.6561 2.00000
65 -1.4371 2.00000
66 -1.2275 2.00000
67 -1.1957 2.00000
68 -1.1183 2.00000
69 -1.0659 2.00000
70 -0.7202 2.00000
71 -0.4356 2.00000
72 -0.3676 2.00000
73 1.3822 -0.00000
74 1.5380 -0.00000
75 1.6876 -0.00000
76 1.8983 -0.00000
77 2.0802 -0.00000
78 2.2914 -0.00000
79 2.3698 -0.00000
80 2.7807 -0.00000
81 2.8985 -0.00000
82 2.9207 -0.00000
83 3.1953 -0.00000
84 3.3232 -0.00000
85 3.4443 -0.00000
86 3.4863 -0.00000
87 3.5644 -0.00000
88 3.6645 -0.00000
89 3.7698 -0.00000
90 3.7881 -0.00000
91 4.0205 -0.00000
92 4.2081 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
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2 -20.6002 2.00000
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6 -20.0830 2.00000
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71 -0.2139 2.00000
72 -0.0936 2.00006
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76 2.1938 -0.00000
77 2.2637 -0.00000
78 2.3618 -0.00000
79 2.4823 -0.00000
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88 3.4509 -0.00000
89 3.5242 -0.00000
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91 3.8739 -0.00000
92 3.9433 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.4785 2.00000
2 -20.4556 2.00000
3 -20.4391 2.00000
4 -20.3344 2.00000
5 -20.2368 2.00000
6 -19.7642 2.00000
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28 -5.9388 2.00000
29 -5.7343 2.00000
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31 -5.4777 2.00000
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57 -2.2980 2.00000
58 -2.1276 2.00000
59 -2.0734 2.00000
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61 -1.7264 2.00000
62 -1.5464 2.00000
63 -1.5065 2.00000
64 -1.3897 2.00000
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68 -0.8577 2.00000
69 -0.6383 2.00000
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71 -0.2667 2.00000
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78 2.6504 -0.00000
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80 2.8678 -0.00000
81 3.0175 -0.00000
82 3.0978 -0.00000
83 3.2607 -0.00000
84 3.4194 -0.00000
85 3.4837 -0.00000
86 3.6126 -0.00000
87 3.7002 -0.00000
88 3.8854 -0.00000
89 3.9902 -0.00000
90 4.0162 -0.00000
91 4.1521 -0.00000
92 4.2113 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.050 26.582 0.001 0.001 -0.000 0.002 0.001 -0.000
26.582 37.097 0.001 0.001 -0.000 0.003 0.001 -0.000
0.001 0.001 4.274 -0.000 -0.000 7.969 -0.001 -0.000
0.001 0.001 -0.000 4.274 0.000 -0.001 7.969 0.000
-0.000 -0.000 -0.000 0.000 4.274 -0.000 0.000 7.969
0.002 0.003 7.969 -0.001 -0.000 14.868 -0.001 -0.000
0.001 0.001 -0.001 7.969 0.000 -0.001 14.868 0.000
-0.000 -0.000 -0.000 0.000 7.969 -0.000 0.000 14.868
total augmentation occupancy for first ion, spin component: 1
5.521 -2.058 0.003 0.041 0.012 -0.000 -0.012 -0.004
-2.058 0.881 -0.015 -0.039 -0.009 0.003 0.009 0.002
0.003 -0.015 2.965 0.013 -0.000 -0.664 -0.001 -0.000
0.041 -0.039 0.013 2.880 -0.007 -0.001 -0.645 0.002
0.012 -0.009 -0.000 -0.007 2.884 -0.000 0.002 -0.638
-0.000 0.003 -0.664 -0.001 -0.000 0.157 -0.000 0.000
-0.012 0.009 -0.001 -0.645 0.002 -0.000 0.152 -0.000
-0.004 0.002 -0.000 0.002 -0.638 0.000 -0.000 0.150
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 54.17790 54.17790 54.17790
Ewald 13222.13641-15906.07506 13130.85255 50.02386 67.87632 -81.84693
Hartree 14655.27927-13401.48059 14509.85600 -5.53926 24.40070 -17.16557
E(xc) -533.67487 -534.75910 -533.08477 0.24860 0.04917 -0.18091
Local -29664.62703 27476.04535-29433.89674 -34.54899 -83.89138 89.67904
n-local 695.62331 692.98469 687.66803 1.94473 0.94309 -3.94959
augment -88.18482 -83.43302 -85.41017 -0.74144 -0.42701 0.86087
Kinetic 1662.14146 1697.73874 1664.25189 -13.88564 -8.92069 13.25972
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.8716253 -4.8010995 -5.5852957 -2.4981338 0.0302071 0.6566302
in kB 4.3749625 -7.3145441 -8.5092784 -3.8059429 0.0460209 1.0003855
external PRESSURE = -3.8162867 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
-----------------------------------------------------------------------------------------------
0.210E+00 0.916E+02 0.339E+01 -.169E+00 -.920E+02 -.360E+01 -.168E-01 0.421E+00 0.233E+00 0.223E-04 0.874E-03 0.159E-03
-.473E+00 0.936E+01 0.127E+00 0.373E+00 -.925E+01 -.228E+00 0.142E+00 -.154E+00 0.113E+00 0.340E-03 -.944E-04 -.676E-03
0.130E+01 0.913E+02 -.367E+01 -.123E+01 -.916E+02 0.379E+01 -.886E-01 0.395E+00 -.133E+00 0.134E-03 0.106E-02 0.743E-04
0.196E+01 0.792E+01 0.148E+01 -.179E+01 -.801E+01 -.113E+01 -.166E+00 0.572E-01 -.343E+00 0.872E-04 0.379E-03 -.801E-04
0.294E+02 -.314E+03 0.342E+02 -.283E+02 0.316E+03 -.319E+02 -.103E+01 -.180E+01 -.232E+01 0.604E-03 -.141E-03 -.177E-02
-.184E+02 -.319E+03 -.398E+02 0.171E+02 0.321E+03 0.376E+02 0.128E+01 -.192E+01 0.211E+01 0.142E-02 0.168E-02 0.147E-02
0.408E+01 -.169E+03 -.878E+01 -.370E+01 0.169E+03 0.802E+01 -.394E+00 0.285E-02 0.714E+00 0.823E-03 0.171E-02 0.134E-02
-.279E+01 -.176E+03 0.110E+02 0.265E+01 0.176E+03 -.917E+01 0.954E-01 0.389E-01 -.179E+01 -.642E-04 0.110E-02 0.242E-03
0.413E+00 -.772E+02 -.126E+01 -.414E+00 0.779E+02 0.849E+00 0.485E-01 -.628E+00 0.344E+00 0.125E-02 0.473E-03 0.138E-03
0.214E+01 0.189E+03 0.513E+02 -.214E+01 -.187E+03 -.529E+02 0.120E-02 -.130E+01 0.156E+01 0.133E-03 -.916E-03 -.481E-03
0.213E+01 -.805E+02 -.239E+01 -.244E+01 0.802E+02 0.214E+01 0.263E+00 0.324E+00 0.299E+00 -.287E-03 -.492E-03 -.438E-03
0.267E+01 0.187E+03 -.508E+02 -.271E+01 -.186E+03 0.525E+02 0.199E-01 -.118E+01 -.166E+01 0.305E-03 -.660E-03 0.779E-03
0.439E+00 0.933E+02 0.277E+01 -.438E+00 -.936E+02 -.300E+01 0.255E-01 0.272E+00 0.285E+00 0.319E-03 0.739E-03 0.223E-04
0.905E+00 0.145E+02 -.616E+00 -.783E+00 -.141E+02 0.270E+00 -.105E+00 -.426E+00 0.325E+00 0.778E-04 0.306E-03 -.148E-03
-.576E+00 0.907E+02 -.329E+01 0.548E+00 -.910E+02 0.347E+01 0.104E+00 0.308E+00 -.200E+00 0.310E-05 0.101E-02 0.258E-03
-.180E+01 0.863E+01 0.126E+01 0.156E+01 -.859E+01 -.890E+00 0.303E+00 -.125E+00 -.342E+00 0.247E-03 -.402E-03 -.618E-04
-.560E+01 -.241E+03 0.200E+02 0.955E+01 0.240E+03 -.206E+02 -.393E+01 0.110E+01 0.678E+00 -.227E-02 0.103E-02 0.105E-02
-.366E+01 -.135E+03 0.617E+02 0.312E+01 0.133E+03 -.619E+02 0.502E+00 0.190E+01 0.157E+00 -.947E-04 0.500E-03 0.257E-04
0.180E+01 -.182E+03 0.605E+01 -.147E+01 0.182E+03 -.472E+01 -.404E+00 0.181E+00 -.117E+01 -.336E-04 0.186E-02 0.380E-03
0.286E+00 -.671E+02 -.227E+00 -.175E+00 0.677E+02 -.180E+00 -.114E+00 -.625E+00 0.435E+00 -.399E-03 -.479E-03 -.449E-03
0.204E+01 0.188E+03 0.504E+02 -.211E+01 -.187E+03 -.520E+02 0.872E-01 -.139E+01 0.153E+01 0.677E-04 -.469E-03 -.768E-03
-.158E+01 -.812E+02 -.446E+01 0.187E+01 0.806E+02 0.376E+01 -.224E+00 0.685E+00 0.758E+00 0.262E-03 -.105E-02 -.202E-04
0.235E+01 0.187E+03 -.513E+02 -.228E+01 -.185E+03 0.530E+02 -.307E-01 -.115E+01 -.164E+01 -.211E-03 -.213E-03 0.825E-03
-.473E+02 -.432E+03 0.313E+01 0.707E+02 0.461E+03 -.121E+02 -.232E+02 -.284E+02 0.880E+01 0.866E-02 -.353E-02 0.128E-01
-.928E+01 -.633E+03 -.248E+02 0.376E+02 0.657E+03 0.266E+02 -.286E+02 -.245E+02 -.181E+01 -.360E-01 -.730E-03 -.919E-03
-.254E+02 0.616E+03 0.505E+02 0.481E+02 -.638E+03 -.566E+02 -.228E+02 0.217E+02 0.627E+01 0.535E-02 -.433E-02 -.809E-02
-.251E+02 0.612E+03 -.500E+02 0.482E+02 -.632E+03 0.559E+02 -.233E+02 0.208E+02 -.606E+01 0.497E-02 -.551E-02 0.383E-02
-.252E+02 0.619E+03 0.514E+02 0.479E+02 -.641E+03 -.582E+02 -.228E+02 0.217E+02 0.703E+01 0.160E-02 -.453E-02 -.578E-02
-.250E+02 0.609E+03 -.504E+02 0.480E+02 -.630E+03 0.563E+02 -.232E+02 0.207E+02 -.609E+01 0.200E-02 -.786E-02 0.656E-02
-.280E+02 -.649E+03 0.762E+02 0.223E+02 0.662E+03 -.116E+03 0.546E+01 -.132E+02 0.395E+02 -.238E-01 0.124E-01 0.160E-03
0.623E+02 -.220E+03 -.340E+02 -.645E+02 0.217E+03 0.357E+02 0.214E+01 0.301E+01 -.175E+01 -.337E-03 0.399E-02 -.132E-03
0.400E+02 0.105E+03 -.305E+02 -.450E+02 -.105E+03 0.350E+02 0.511E+01 0.574E+00 -.458E+01 -.411E-03 -.812E-03 0.189E-03
0.410E+02 0.106E+03 0.301E+02 -.461E+02 -.106E+03 -.346E+02 0.519E+01 0.704E+00 0.456E+01 -.431E-03 -.857E-03 -.479E-03
0.403E+02 0.106E+03 -.315E+02 -.453E+02 -.107E+03 0.361E+02 0.513E+01 0.657E+00 -.468E+01 -.636E-03 -.894E-03 0.414E-03
0.408E+02 0.105E+03 0.302E+02 -.459E+02 -.106E+03 -.346E+02 0.518E+01 0.717E+00 0.457E+01 -.667E-03 -.942E-03 -.355E-03
0.788E+02 -.106E+03 -.195E+02 -.867E+02 0.106E+03 0.212E+02 0.797E+01 -.872E+00 -.155E+01 0.297E-02 -.139E-03 -.445E-03
-.649E+02 -.126E+03 -.468E+02 0.718E+02 0.129E+03 0.521E+02 -.656E+01 -.250E+01 -.501E+01 0.103E-03 0.144E-02 0.128E-02
0.428E+02 -.461E+02 -.637E+02 -.477E+02 0.447E+02 0.700E+02 0.472E+01 0.139E+01 -.630E+01 0.278E-03 0.208E-04 0.391E-03
-----------------------------------------------------------------------------------------------
0.113E+03 -.175E+02 -.328E+02 0.107E-12 -.426E-12 0.000E+00 -.113E+03 0.175E+02 0.328E+02 -.337E-01 -.453E-02 0.113E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22735 6.25069 1.96307 0.025029 0.025900 0.019378
1.24858 8.21069 0.63428 0.043061 -0.043759 0.010740
3.14014 6.25791 3.37093 -0.021179 0.040025 -0.014399
3.17158 8.22631 4.68670 0.010569 -0.032654 0.002167
1.42692 14.20443 1.54371 0.036500 -0.046167 -0.042448
2.49775 14.24245 4.14057 -0.009617 -0.014963 -0.085163
1.37054 12.00866 0.68732 -0.012086 -0.091986 -0.046577
3.25694 12.07218 4.71625 -0.048983 0.013780 0.056909
1.27246 10.10328 2.04015 0.049847 0.041648 -0.066337
1.24536 4.25531 0.65461 0.004725 0.107943 -0.036598
3.23961 10.15875 3.31508 -0.039997 0.029569 0.044794
3.16288 4.26705 4.69463 -0.023636 0.076939 0.023637
5.05476 6.23619 1.97897 0.026933 -0.005286 0.060808
5.07713 8.16574 0.63477 0.017301 -0.073200 -0.022937
6.97403 6.27072 3.36775 0.076301 -0.011451 -0.025796
6.98534 8.22309 4.70009 0.063161 -0.082074 0.027789
0.22975 14.14662 3.55533 0.011456 -0.023932 0.099525
5.22645 12.07715 0.60391 -0.040081 -0.034312 -0.024650
7.16131 12.14623 4.65188 -0.068844 0.113709 0.160490
5.13991 10.11325 1.92135 -0.002743 -0.033649 0.026657
5.07487 4.25419 0.66116 0.016765 0.053307 -0.071549
7.00231 10.15428 3.35280 0.067684 0.110707 0.054808
6.99029 4.27717 4.69371 0.035427 0.094407 0.033558
5.26507 13.29735 1.77340 0.151077 0.078825 -0.186124
7.24650 15.62425 4.01814 -0.349330 -0.058271 -0.042731
1.31451 2.95481 1.72989 -0.108733 -0.046426 0.150381
3.23793 2.97140 3.61255 -0.100641 -0.064974 -0.140123
5.14518 2.93736 1.71722 -0.041624 -0.043636 0.143286
7.06490 2.98704 3.60491 -0.124730 -0.066561 -0.145326
3.89680 15.98620 1.88532 -0.315090 -0.077219 -0.419180
3.02017 15.10676 2.39823 -0.084343 -0.055353 -0.028683
0.55170 2.90262 2.39218 0.123054 -0.018132 -0.093252
2.47073 2.90051 2.95944 0.114500 -0.005562 0.073968
4.39152 2.87441 2.38535 0.061252 0.006441 -0.082189
6.29923 2.91421 2.95025 0.111327 -0.024823 0.079451
6.29186 15.70032 4.19070 0.098240 -0.134444 0.116825
4.61710 16.25094 2.46660 0.386363 0.254327 0.300157
4.67922 13.10498 2.53242 -0.138915 0.041311 0.088735
-----------------------------------------------------------------------------------
total drift: -0.015535 -0.000409 0.044750
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -207.6941831639 eV
energy without entropy= -207.6962522587 energy(sigma->0) = -207.69487286
d Force = 0.1469644E-01[ 0.456E-02, 0.248E-01] d Energy = 0.1473982E-01-0.434E-04
d Force = 0.1346812E+02[ 0.135E+02, 0.134E+02] d Ewald = 0.1346830E+02-0.187E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.7162172E-02 (-0.1409978E+00)
number of electron 143.9999913 magnetization
augmentation part -0.5750960 magnetization
free energy = -0.207701344803E+03 energy without entropy= -0.207703423940E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 2) ---------------------------------------
eigenvalue-minimisations : 804
total energy-change (2. order) :-0.4902050E-02 (-0.5599753E-02)
number of electron 143.9999913 magnetization
augmentation part -0.5746548 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8759
0.8759
free energy = -0.207706246853E+03 energy without entropy= -0.207708323138E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 3) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) : 0.1562969E-03 (-0.1630532E-03)
number of electron 143.9999913 magnetization
augmentation part -0.5743316 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2843
1.2843 1.2843
free energy = -0.207706090556E+03 energy without entropy= -0.207708166351E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 4) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.4002147E-04 (-0.5893806E-04)
number of electron 143.9999913 magnetization
augmentation part -0.5751617 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3221
2.1310 1.0070 0.8282
free energy = -0.207706050534E+03 energy without entropy= -0.207708126300E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 5) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.4433072E-04 (-0.3010104E-04)
number of electron 143.9999913 magnetization
augmentation part -0.5754156 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2782
2.3183 0.9046 0.9450 0.9450
free energy = -0.207706094865E+03 energy without entropy= -0.207708170006E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 6) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.5152986E-05 (-0.9265678E-05)
number of electron 143.9999913 magnetization
augmentation part -0.5754156 magnetization
free energy = -0.207706089712E+03 energy without entropy= -0.207708164579E+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 -88.6421 2 -88.6841 3 -88.6523 4 -88.6952 5 -88.3849
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soft charge-density along one line, spin component 1
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total charge-density along one line
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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 54.17790 54.17790 54.17790
Ewald 13216.65423-15900.85214 13125.30624 51.48618 66.85490 -83.33494
Hartree 14649.91835-13396.67725 14504.69124 -4.95976 24.00359 -17.19709
E(xc) -533.64937 -534.74008 -533.05719 0.25125 0.05065 -0.18574
Local -29653.66742 27466.02391-29423.24255 -36.42608 -82.49206 90.70184
n-local 695.50159 693.03254 687.58173 1.97929 0.90104 -3.95606
augment -88.18592 -83.44680 -85.41039 -0.75041 -0.42867 0.88832
Kinetic 1662.11293 1697.55744 1664.09870 -14.04271 -8.94526 13.65787
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.8622920 -4.9244803 -5.8543161 -2.4622365 -0.0557973 0.5741936
in kB 4.3607431 -7.5025166 -8.9191348 -3.7512528 -0.0850079 0.8747923
external PRESSURE = -4.0203028 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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0.430E+02 -.466E+02 -.630E+02 -.477E+02 0.454E+02 0.692E+02 0.470E+01 0.132E+01 -.618E+01 -.146E-03 0.113E-03 0.316E-03
-----------------------------------------------------------------------------------------------
0.113E+03 -.172E+02 -.332E+02 -.995E-13 0.149E-12 -.853E-13 -.113E+03 0.172E+02 0.333E+02 -.679E-01 -.843E-02 -.279E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22808 6.25171 1.96310 0.029188 0.017539 0.019007
1.25109 8.21068 0.63349 0.043509 -0.033057 0.027338
3.14068 6.25948 3.37099 -0.010813 0.021689 -0.019755
3.17355 8.22696 4.68649 0.012849 -0.032868 0.005898
1.42534 14.20153 1.54197 0.029389 0.002040 0.012984
2.49660 14.24456 4.13748 -0.025452 -0.010445 -0.084502
1.37544 12.00946 0.68927 -0.034433 -0.105508 -0.067156
3.25837 12.07634 4.71620 -0.023748 0.001135 0.051093
1.27685 10.10502 2.03948 0.028831 0.016450 -0.049528
1.24582 4.25544 0.65460 0.004934 0.083679 -0.016745
3.24167 10.15990 3.31703 -0.029892 0.035786 0.032814
3.16318 4.26668 4.69412 -0.021159 0.062731 0.007730
5.05649 6.23610 1.97918 0.017027 -0.005369 0.057752
5.07905 8.16537 0.63389 0.017559 -0.076551 -0.013125
6.97546 6.27100 3.36841 0.073107 -0.024605 -0.035549
6.98826 8.22156 4.70068 0.056097 -0.060035 0.018204
0.22491 14.14437 3.55737 0.049954 0.025069 0.063558
5.22878 12.07774 0.60517 -0.058536 -0.046891 -0.032924
7.16375 12.14697 4.65539 -0.064655 0.073175 0.157315
5.14144 10.11229 1.92090 0.006450 -0.025201 0.044865
5.07545 4.25356 0.66066 0.014875 0.037930 -0.047637
7.00552 10.15412 3.35347 0.064033 0.119208 0.048039
6.99101 4.27657 4.69333 0.032035 0.066130 0.011664
5.26843 13.29732 1.77409 0.051882 0.066333 -0.032391
7.23648 15.62264 4.01648 -0.199580 -0.112506 -0.086841
1.31408 2.95386 1.73066 -0.064917 -0.016830 0.088032
3.23769 2.97000 3.61127 -0.062034 -0.033683 -0.078714
5.14504 2.93640 1.71809 -0.009838 -0.023561 0.086809
7.06399 2.98506 3.60397 -0.076653 -0.035347 -0.080348
3.88963 15.98815 1.87871 -0.027099 0.082266 -0.292212
3.01847 15.11044 2.39578 -0.199643 -0.159163 0.003428
0.55255 2.90165 2.39193 0.080977 -0.020447 -0.061051
2.47143 2.90023 2.95931 0.074227 -0.011416 0.041702
4.39161 2.87227 2.38454 0.032815 0.008782 -0.057076
6.29983 2.91174 2.94996 0.069800 -0.022843 0.050382
6.28636 15.69042 4.20032 -0.042274 -0.121503 0.147272
4.61166 16.25815 2.46450 0.196398 0.187980 0.129938
4.67464 13.10975 2.53332 -0.035209 0.069906 -0.050272
-----------------------------------------------------------------------------------
total drift: -0.026527 0.000125 0.039978
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -207.7060897121 eV
energy without entropy= -207.7081645794 energy(sigma->0) = -207.70678133
d Force = 0.1193209E-01[ 0.957E-02, 0.143E-01] d Energy = 0.1190655E-01 0.255E-04
d Force = 0.5805598E+01[ 0.581E+01, 0.580E+01] d Ewald = 0.5805569E+01 0.288E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.011907 1 .order -0.011932 -0.014292 -0.009572
(g-gl).g = 0.595E-01 g.g = 0.610E-01 gl.gl = 0.479E-01
g(Force) = 0.610E-01 g(Stress)= 0.000E+00 ortho = 0.715E-02
gamma = 1.24128
trial = 0.20450
opt step = 0.61917 (harmonic = 0.61917) maximal distance =0.02912077
next E = -207.715820 (d E = -0.02164)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1021581E-01 (-0.5776709E+00)
number of electron 143.9999926 magnetization
augmentation part -0.5758851 magnetization
free energy = -0.207695879054E+03 energy without entropy= -0.207697976576E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 2) ---------------------------------------
eigenvalue-minimisations : 804
total energy-change (2. order) :-0.2037314E-01 (-0.2300687E-01)
number of electron 143.9999926 magnetization
augmentation part -0.5747974 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8624
0.8624
free energy = -0.207716252194E+03 energy without entropy= -0.207718342593E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 3) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) : 0.7516808E-03 (-0.5633021E-03)
number of electron 143.9999926 magnetization
augmentation part -0.5742008 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3509
1.3509 1.3509
free energy = -0.207715500513E+03 energy without entropy= -0.207717590211E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 4) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) : 0.1840800E-03 (-0.3106857E-03)
number of electron 143.9999926 magnetization
augmentation part -0.5765127 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3011
2.1205 1.0200 0.7629
free energy = -0.207715316433E+03 energy without entropy= -0.207717405934E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 5) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.1336800E-03 (-0.1256596E-03)
number of electron 143.9999926 magnetization
augmentation part -0.5771618 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2725
2.3269 0.8828 0.9402 0.9402
free energy = -0.207715450113E+03 energy without entropy= -0.207717538199E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 6) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) : 0.2093239E-04 (-0.3597414E-04)
number of electron 143.9999926 magnetization
augmentation part -0.5764622 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2473
2.3509 0.9297 0.9297 1.0130 1.0130
free energy = -0.207715429181E+03 energy without entropy= -0.207717516673E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 7) ---------------------------------------
eigenvalue-minimisations : 796
total energy-change (2. order) :-0.7862003E-05 (-0.8560546E-05)
number of electron 143.9999926 magnetization
augmentation part -0.5764622 magnetization
free energy = -0.207715437043E+03 energy without entropy= -0.207717524252E+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 -88.6436 2 -88.6845 3 -88.6533 4 -88.6950 5 -88.3834
6 -88.3436 7 -88.5523 8 -88.5589 9 -88.5609 10 -89.0330
11 -88.6994 12 -89.0502 13 -88.6343 14 -88.6264 15 -88.6568
16 -88.6660 17 -89.1220 18 -89.1365 19 -88.6813 20 -88.5706
21 -89.0476 22 -88.6975 23 -89.0537 24 -76.0269 25 -75.9781
26 -75.8641 27 -75.8866 28 -75.8796 29 -75.8912 30 -76.9668
31 -32.9059 32 -39.1672 33 -39.2011 34 -39.1997 35 -39.2075
36 -40.3752 37 -40.7584 38 -39.9967
E-fermi : 0.5461 XC(G=0): -5.6035 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.4964 2.00000
2 -20.6225 2.00000
3 -20.2862 2.00000
4 -20.2588 2.00000
5 -20.0861 2.00000
6 -20.0728 2.00000
7 -19.5681 2.00000
8 -11.2636 2.00000
9 -10.7871 2.00000
10 -10.3039 2.00000
11 -9.7239 2.00000
12 -9.4092 2.00000
13 -9.2510 2.00000
14 -9.2113 2.00000
15 -8.9466 2.00000
16 -8.8320 2.00000
17 -8.7459 2.00000
18 -8.5486 2.00000
19 -8.1640 2.00000
20 -8.0486 2.00000
21 -8.0325 2.00000
22 -7.8524 2.00000
23 -7.5067 2.00000
24 -7.2018 2.00000
25 -7.0578 2.00000
26 -6.8064 2.00000
27 -6.5062 2.00000
28 -6.3335 2.00000
29 -6.2424 2.00000
30 -5.9302 2.00000
31 -5.7001 2.00000
32 -5.5371 2.00000
33 -5.3734 2.00000
34 -5.2616 2.00000
35 -4.9782 2.00000
36 -4.8668 2.00000
37 -4.7094 2.00000
38 -4.4915 2.00000
39 -4.3774 2.00000
40 -3.9213 2.00000
41 -3.9125 2.00000
42 -3.9108 2.00000
43 -3.8818 2.00000
44 -3.6922 2.00000
45 -3.5952 2.00000
46 -3.4983 2.00000
47 -3.4868 2.00000
48 -3.4667 2.00000
49 -3.3351 2.00000
50 -3.2343 2.00000
51 -2.9931 2.00000
52 -2.9656 2.00000
53 -2.8641 2.00000
54 -2.6515 2.00000
55 -2.4880 2.00000
56 -2.4131 2.00000
57 -2.2125 2.00000
58 -2.1403 2.00000
59 -2.0844 2.00000
60 -1.9822 2.00000
61 -1.6392 2.00000
62 -1.5501 2.00000
63 -1.4440 2.00000
64 -1.3978 2.00000
65 -1.1875 2.00000
66 -1.1546 2.00000
67 -0.8232 2.00000
68 -0.5413 2.00000
69 -0.4371 2.00000
70 -0.3562 2.00000
71 0.0228 2.00135
72 0.3787 1.99778
73 1.3966 -0.00000
74 1.4596 -0.00000
75 1.5706 -0.00000
76 1.7322 -0.00000
77 1.8772 -0.00000
78 1.8986 -0.00000
79 1.9851 -0.00000
80 2.0596 -0.00000
81 2.2298 -0.00000
82 2.4832 -0.00000
83 2.6588 -0.00000
84 2.7610 -0.00000
85 2.9808 -0.00000
86 3.1698 -0.00000
87 3.2498 -0.00000
88 3.3075 -0.00000
89 3.3572 -0.00000
90 3.4467 -0.00000
91 3.4795 -0.00000
92 3.6759 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.4962 2.00000
2 -20.4661 2.00000
3 -20.4572 2.00000
4 -20.2857 2.00000
5 -20.2590 2.00000
6 -19.7190 2.00000
7 -19.7059 2.00000
8 -10.8821 2.00000
9 -10.6928 2.00000
10 -10.4951 2.00000
11 -10.0354 2.00000
12 -9.9060 2.00000
13 -9.5903 2.00000
14 -9.3041 2.00000
15 -9.0926 2.00000
16 -8.6114 2.00000
17 -8.4690 2.00000
18 -8.2872 2.00000
19 -8.2676 2.00000
20 -8.0805 2.00000
21 -7.7825 2.00000
22 -7.4206 2.00000
23 -7.3944 2.00000
24 -7.2281 2.00000
25 -7.0970 2.00000
26 -6.7009 2.00000
27 -6.4287 2.00000
28 -6.4024 2.00000
29 -6.3731 2.00000
30 -6.0378 2.00000
31 -5.8287 2.00000
32 -5.5330 2.00000
33 -5.1968 2.00000
34 -5.0921 2.00000
35 -4.7600 2.00000
36 -4.6108 2.00000
37 -4.3258 2.00000
38 -4.2886 2.00000
39 -4.2773 2.00000
40 -4.1089 2.00000
41 -3.9618 2.00000
42 -3.8017 2.00000
43 -3.7707 2.00000
44 -3.7553 2.00000
45 -3.7228 2.00000
46 -3.6213 2.00000
47 -3.5298 2.00000
48 -3.4181 2.00000
49 -3.2740 2.00000
50 -3.2214 2.00000
51 -2.9550 2.00000
52 -2.8687 2.00000
53 -2.7514 2.00000
54 -2.6956 2.00000
55 -2.6152 2.00000
56 -2.5484 2.00000
57 -2.3978 2.00000
58 -2.2003 2.00000
59 -2.0525 2.00000
60 -2.0409 2.00000
61 -2.0221 2.00000
62 -1.8907 2.00000
63 -1.7680 2.00000
64 -1.6622 2.00000
65 -1.4351 2.00000
66 -1.2214 2.00000
67 -1.1932 2.00000
68 -1.1191 2.00000
69 -1.0639 2.00000
70 -0.7230 2.00000
71 -0.4408 2.00000
72 -0.3607 2.00000
73 1.3905 -0.00000
74 1.5433 -0.00000
75 1.6810 -0.00000
76 1.8965 -0.00000
77 2.0835 -0.00000
78 2.2886 -0.00000
79 2.3648 -0.00000
80 2.7817 -0.00000
81 2.8928 -0.00000
82 2.9228 -0.00000
83 3.1991 -0.00000
84 3.3202 -0.00000
85 3.4456 -0.00000
86 3.4871 -0.00000
87 3.5649 -0.00000
88 3.6633 -0.00000
89 3.7563 -0.00000
90 3.7973 -0.00000
91 4.0097 -0.00000
92 4.2061 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.4960 2.00000
2 -20.5919 2.00000
3 -20.2814 2.00000
4 -20.2608 2.00000
5 -20.0841 2.00000
6 -20.0709 2.00000
7 -19.6106 2.00000
8 -10.8116 2.00000
9 -10.4259 2.00000
10 -10.0236 2.00000
11 -9.7145 2.00000
12 -9.4269 2.00000
13 -9.3276 2.00000
14 -9.2240 2.00000
15 -9.1439 2.00000
16 -9.1295 2.00000
17 -8.9235 2.00000
18 -8.8023 2.00000
19 -8.5037 2.00000
20 -8.2569 2.00000
21 -8.2056 2.00000
22 -7.9227 2.00000
23 -7.6412 2.00000
24 -7.2461 2.00000
25 -7.1610 2.00000
26 -6.8923 2.00000
27 -6.5019 2.00000
28 -6.3397 2.00000
29 -6.0984 2.00000
30 -5.8024 2.00000
31 -5.7608 2.00000
32 -5.7204 2.00000
33 -5.6712 2.00000
34 -5.3403 2.00000
35 -5.0964 2.00000
36 -4.9669 2.00000
37 -4.7213 2.00000
38 -4.6162 2.00000
39 -4.4652 2.00000
40 -4.4452 2.00000
41 -4.2143 2.00000
42 -4.1013 2.00000
43 -3.8678 2.00000
44 -3.7231 2.00000
45 -3.6717 2.00000
46 -3.5478 2.00000
47 -3.4806 2.00000
48 -3.3816 2.00000
49 -3.3590 2.00000
50 -3.0670 2.00000
51 -2.7575 2.00000
52 -2.6509 2.00000
53 -2.6280 2.00000
54 -2.4975 2.00000
55 -2.3074 2.00000
56 -2.0822 2.00000
57 -1.8946 2.00000
58 -1.7441 2.00000
59 -1.6654 2.00000
60 -1.6266 2.00000
61 -1.5568 2.00000
62 -1.3032 2.00000
63 -1.2069 2.00000
64 -1.0638 2.00000
65 -0.9596 2.00000
66 -0.8064 2.00000
67 -0.6773 2.00000
68 -0.6266 2.00000
69 -0.5497 2.00000
70 -0.3128 2.00000
71 -0.2128 2.00000
72 -0.0846 2.00008
73 1.5681 -0.00000
74 1.6175 -0.00000
75 2.1207 -0.00000
76 2.1942 -0.00000
77 2.2705 -0.00000
78 2.3619 -0.00000
79 2.4855 -0.00000
80 2.5073 -0.00000
81 2.6205 -0.00000
82 2.7172 -0.00000
83 2.7847 -0.00000
84 2.9780 -0.00000
85 3.1444 -0.00000
86 3.2847 -0.00000
87 3.3542 -0.00000
88 3.4430 -0.00000
89 3.5190 -0.00000
90 3.7791 -0.00000
91 3.8741 -0.00000
92 3.9394 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.4957 2.00000
2 -20.4425 2.00000
3 -20.4336 2.00000
4 -20.2810 2.00000
5 -20.2608 2.00000
6 -19.7465 2.00000
7 -19.7329 2.00000
8 -10.4725 2.00000
9 -10.2681 2.00000
10 -10.1286 2.00000
11 -9.7642 2.00000
12 -9.7459 2.00000
13 -9.5246 2.00000
14 -9.3429 2.00000
15 -9.1632 2.00000
16 -8.9708 2.00000
17 -8.9375 2.00000
18 -8.9134 2.00000
19 -8.8292 2.00000
20 -8.3587 2.00000
21 -8.3295 2.00000
22 -8.1131 2.00000
23 -7.6029 2.00000
24 -7.1604 2.00000
25 -7.1504 2.00000
26 -6.7142 2.00000
27 -6.2562 2.00000
28 -5.9432 2.00000
29 -5.7345 2.00000
30 -5.6736 2.00000
31 -5.4905 2.00000
32 -5.3359 2.00000
33 -5.3187 2.00000
34 -5.1149 2.00000
35 -4.9537 2.00000
36 -4.7920 2.00000
37 -4.6756 2.00000
38 -4.4337 2.00000
39 -4.3364 2.00000
40 -4.1932 2.00000
41 -4.0790 2.00000
42 -4.0305 2.00000
43 -4.0011 2.00000
44 -3.9182 2.00000
45 -3.8270 2.00000
46 -3.6839 2.00000
47 -3.4206 2.00000
48 -3.3325 2.00000
49 -3.3088 2.00000
50 -3.1472 2.00000
51 -3.0958 2.00000
52 -3.0341 2.00000
53 -2.8880 2.00000
54 -2.7174 2.00000
55 -2.6911 2.00000
56 -2.5145 2.00000
57 -2.3006 2.00000
58 -2.1221 2.00000
59 -2.0705 2.00000
60 -1.9315 2.00000
61 -1.7265 2.00000
62 -1.5525 2.00000
63 -1.5064 2.00000
64 -1.3895 2.00000
65 -1.2556 2.00000
66 -1.0334 2.00000
67 -0.9626 2.00000
68 -0.8597 2.00000
69 -0.6359 2.00000
70 -0.4858 2.00000
71 -0.2576 2.00000
72 -0.0303 2.00036
73 1.7255 -0.00000
74 2.1615 -0.00000
75 2.3684 -0.00000
76 2.5132 -0.00000
77 2.5692 -0.00000
78 2.6462 -0.00000
79 2.7478 -0.00000
80 2.8744 -0.00000
81 3.0202 -0.00000
82 3.0945 -0.00000
83 3.2597 -0.00000
84 3.4069 -0.00000
85 3.4785 -0.00000
86 3.6118 -0.00000
87 3.6936 -0.00000
88 3.8819 -0.00000
89 3.9854 -0.00000
90 4.0225 -0.00000
91 4.1537 -0.00000
92 4.2089 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.050 26.582 0.001 0.000 -0.000 0.002 0.001 -0.000
26.582 37.097 0.001 0.001 -0.000 0.003 0.001 -0.001
0.001 0.001 4.274 -0.000 -0.000 7.969 -0.000 -0.000
0.000 0.001 -0.000 4.274 0.000 -0.000 7.969 0.000
-0.000 -0.000 -0.000 0.000 4.274 -0.000 0.000 7.969
0.002 0.003 7.969 -0.000 -0.000 14.868 -0.001 -0.000
0.001 0.001 -0.000 7.969 0.000 -0.001 14.868 0.000
-0.000 -0.001 -0.000 0.000 7.969 -0.000 0.000 14.868
total augmentation occupancy for first ion, spin component: 1
5.519 -2.058 0.008 0.044 0.014 -0.002 -0.013 -0.005
-2.058 0.881 -0.016 -0.040 -0.010 0.004 0.010 0.003
0.008 -0.016 2.962 0.008 0.002 -0.663 0.000 -0.001
0.044 -0.040 0.008 2.882 -0.009 0.001 -0.645 0.002
0.014 -0.010 0.002 -0.009 2.884 -0.001 0.002 -0.637
-0.002 0.004 -0.663 0.001 -0.001 0.157 -0.001 0.000
-0.013 0.010 0.000 -0.645 0.002 -0.001 0.152 -0.001
-0.005 0.003 -0.001 0.002 -0.637 0.000 -0.001 0.150
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 54.17790 54.17790 54.17790
Ewald 13205.30507-15890.21294 13114.21049 54.42457 64.69476 -86.27258
Hartree 14639.00589-13386.84884 14494.24423 -3.78887 23.20077 -17.24781
E(xc) -533.59063 -534.69394 -532.99336 0.25655 0.05339 -0.19543
Local -29631.18345 27445.62471-29401.74336 -40.20971 -79.59861 92.70033
n-local 695.23619 693.14332 687.37896 2.05219 0.82252 -3.98448
augment -88.17772 -83.46858 -85.40604 -0.76963 -0.43080 0.94195
Kinetic 1662.12361 1697.22895 1663.81045 -14.36018 -8.97443 14.44988
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.8968474 -5.0494356 -6.3207388 -2.3950804 -0.2324167 0.3918754
in kB 4.4133887 -7.6928877 -9.6297365 -3.6489394 -0.3540902 0.5970278
external PRESSURE = -4.3030785 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
-----------------------------------------------------------------------------------------------
0.199E+00 0.917E+02 0.346E+01 -.146E+00 -.920E+02 -.364E+01 -.157E-01 0.356E+00 0.204E+00 -.278E-04 0.125E-02 0.125E-03
-.453E+00 0.925E+01 -.154E+00 0.354E+00 -.917E+01 0.225E-01 0.144E+00 -.909E-01 0.193E+00 0.303E-03 -.293E-03 -.529E-03
0.115E+01 0.914E+02 -.363E+01 -.110E+01 -.917E+02 0.373E+01 -.513E-01 0.305E+00 -.132E+00 -.264E-03 0.145E-02 0.952E-04
0.180E+01 0.791E+01 0.148E+01 -.163E+01 -.801E+01 -.113E+01 -.149E+00 0.609E-01 -.339E+00 -.351E-03 -.160E-04 -.233E-04
0.293E+02 -.314E+03 0.329E+02 -.283E+02 0.316E+03 -.308E+02 -.104E+01 -.160E+01 -.196E+01 0.165E-03 -.470E-03 -.180E-02
-.177E+02 -.319E+03 -.394E+02 0.164E+02 0.321E+03 0.373E+02 0.121E+01 -.191E+01 0.199E+01 0.320E-03 0.484E-03 0.175E-02
0.399E+01 -.169E+03 -.842E+01 -.360E+01 0.169E+03 0.772E+01 -.474E+00 -.133E+00 0.592E+00 0.483E-04 0.506E-03 0.623E-03
-.322E+01 -.177E+03 0.113E+02 0.306E+01 0.177E+03 -.939E+01 0.190E+00 0.246E-01 -.186E+01 -.881E-03 -.148E-03 0.405E-03
0.769E+00 -.768E+02 -.129E+01 -.726E+00 0.775E+02 0.925E+00 -.433E-01 -.739E+00 0.356E+00 0.953E-03 0.412E-03 -.199E-03
0.192E+01 0.189E+03 0.508E+02 -.193E+01 -.187E+03 -.525E+02 0.108E-01 -.139E+01 0.166E+01 -.835E-04 0.162E-02 0.284E-03
0.180E+01 -.807E+02 -.263E+01 -.212E+01 0.804E+02 0.233E+01 0.321E+00 0.370E+00 0.323E+00 -.816E-03 -.693E-03 -.151E-03
0.256E+01 0.187E+03 -.505E+02 -.261E+01 -.186E+03 0.522E+02 0.302E-01 -.125E+01 -.177E+01 -.116E-03 0.193E-02 0.199E-03
0.517E+00 0.935E+02 0.275E+01 -.522E+00 -.937E+02 -.298E+01 0.378E-02 0.252E+00 0.283E+00 0.224E-03 0.110E-02 0.315E-05
0.839E+00 0.146E+02 -.623E+00 -.720E+00 -.143E+02 0.307E+00 -.979E-01 -.433E+00 0.323E+00 -.927E-04 -.242E-03 -.172E-03
-.471E+00 0.909E+02 -.320E+01 0.448E+00 -.912E+02 0.337E+01 0.913E-01 0.241E+00 -.225E+00 0.336E-03 0.114E-02 0.214E-03
-.163E+01 0.863E+01 0.129E+01 0.141E+01 -.861E+01 -.925E+00 0.262E+00 -.463E-01 -.358E+00 0.537E-03 -.752E-03 0.171E-03
-.737E+01 -.242E+03 0.197E+02 0.112E+02 0.241E+03 -.202E+02 -.368E+01 0.145E+01 0.489E+00 -.237E-02 -.225E-03 0.152E-02
-.308E+01 -.134E+03 0.618E+02 0.258E+01 0.132E+03 -.619E+02 0.401E+00 0.179E+01 0.942E-01 0.681E-03 -.108E-02 -.207E-02
0.164E+01 -.181E+03 0.606E+01 -.133E+01 0.181E+03 -.473E+01 -.370E+00 -.528E-02 -.117E+01 0.523E-03 0.141E-02 0.531E-03
0.157E+00 -.668E+02 -.423E+00 -.515E-01 0.674E+02 0.364E-02 -.853E-01 -.608E+00 0.500E+00 -.391E-03 -.917E-03 -.330E-03
0.203E+01 0.189E+03 0.502E+02 -.210E+01 -.187E+03 -.518E+02 0.834E-01 -.147E+01 0.162E+01 0.119E-03 0.155E-02 0.133E-03
-.147E+01 -.810E+02 -.437E+01 0.175E+01 0.804E+02 0.367E+01 -.227E+00 0.725E+00 0.734E+00 0.648E-03 -.551E-03 0.154E-03
0.208E+01 0.187E+03 -.509E+02 -.204E+01 -.186E+03 0.526E+02 -.201E-01 -.128E+01 -.176E+01 -.763E-04 0.209E-02 0.479E-04
-.464E+02 -.432E+03 0.129E+01 0.698E+02 0.459E+03 -.909E+01 -.236E+02 -.277E+02 0.807E+01 0.142E-01 -.794E-03 -.404E-02
-.107E+02 -.633E+03 -.222E+02 0.392E+02 0.658E+03 0.220E+02 -.284E+02 -.253E+02 -.428E-02 -.389E-01 -.114E-02 0.250E-02
-.256E+02 0.615E+03 0.513E+02 0.486E+02 -.637E+03 -.578E+02 -.229E+02 0.216E+02 0.642E+01 -.229E-02 -.131E-02 0.543E-02
-.253E+02 0.611E+03 -.509E+02 0.487E+02 -.632E+03 0.571E+02 -.234E+02 0.208E+02 -.617E+01 -.215E-02 -.221E-02 -.661E-02
-.253E+02 0.618E+03 0.521E+02 0.483E+02 -.639E+03 -.591E+02 -.230E+02 0.215E+02 0.698E+01 -.131E-02 -.121E-02 0.509E-02
-.252E+02 0.609E+03 -.513E+02 0.485E+02 -.629E+03 0.576E+02 -.232E+02 0.206E+02 -.624E+01 -.428E-02 -.361E-02 -.611E-02
-.297E+02 -.649E+03 0.771E+02 0.255E+02 0.663E+03 -.117E+03 0.479E+01 -.132E+02 0.398E+02 -.386E-01 0.499E-02 -.200E-01
0.631E+02 -.219E+03 -.361E+02 -.655E+02 0.215E+03 0.379E+02 0.196E+01 0.287E+01 -.176E+01 -.303E-02 0.176E-02 -.980E-03
0.404E+02 0.105E+03 -.309E+02 -.456E+02 -.105E+03 0.356E+02 0.522E+01 0.584E+00 -.467E+01 0.565E-03 0.440E-03 -.445E-03
0.415E+02 0.105E+03 0.305E+02 -.468E+02 -.106E+03 -.351E+02 0.530E+01 0.692E+00 0.464E+01 0.143E-03 0.369E-03 -.840E-04
0.407E+02 0.107E+03 -.315E+02 -.460E+02 -.107E+03 0.363E+02 0.521E+01 0.691E+00 -.473E+01 0.426E-03 0.343E-03 -.330E-03
0.411E+02 0.105E+03 0.306E+02 -.464E+02 -.106E+03 -.352E+02 0.527E+01 0.741E+00 0.466E+01 0.363E-03 0.355E-03 0.197E-03
0.794E+02 -.104E+03 -.225E+02 -.879E+02 0.104E+03 0.246E+02 0.818E+01 -.682E+00 -.190E+01 0.338E-02 -.146E-03 -.498E-03
-.629E+02 -.127E+03 -.460E+02 0.688E+02 0.129E+03 0.505E+02 -.612E+01 -.245E+01 -.475E+01 0.192E-02 0.212E-02 0.234E-02
0.432E+02 -.477E+02 -.618E+02 -.477E+02 0.466E+02 0.674E+02 0.463E+01 0.119E+01 -.595E+01 -.131E-02 -.586E-03 0.206E-02
-----------------------------------------------------------------------------------------------
0.114E+03 -.166E+02 -.341E+02 -.284E-13 -.341E-12 -.284E-13 -.114E+03 0.166E+02 0.342E+02 -.714E-01 0.894E-02 -.205E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22956 6.25378 1.96318 0.037004 -0.000521 0.018060
1.25617 8.21067 0.63188 0.045980 -0.012877 0.059598
3.14177 6.26266 3.37111 0.007555 -0.016820 -0.032266
3.17755 8.22827 4.68606 0.016112 -0.035112 0.004634
1.42215 14.19565 1.53847 0.014135 0.106441 0.127205
2.49426 14.24882 4.13121 -0.047364 -0.004236 -0.080663
1.38536 12.01107 0.69323 -0.083038 -0.134285 -0.109690
3.26128 12.08478 4.71610 0.024588 -0.024811 0.036359
1.28575 10.10854 2.03813 0.000927 -0.026271 -0.015610
1.24674 4.25571 0.65458 0.004013 0.034416 0.022719
3.24586 10.16222 3.32100 -0.006212 0.049270 0.013889
3.16379 4.26594 4.69307 -0.016009 0.034100 -0.026620
5.06001 6.23591 1.97960 -0.001547 -0.006267 0.053183
5.08294 8.16461 0.63209 0.021497 -0.079965 0.005059
6.97836 6.27157 3.36976 0.069217 -0.050766 -0.053680
6.99416 8.21847 4.70187 0.039641 -0.019358 0.004187
0.21511 14.13982 3.56149 0.126086 0.133625 -0.014330
5.23351 12.07895 0.60772 -0.096619 -0.068130 -0.047173
7.16868 12.14846 4.66251 -0.058558 -0.010466 0.155849
5.14454 10.11035 1.92001 0.019744 -0.009682 0.078915
5.07663 4.25226 0.65964 0.011544 0.002679 -0.001591
7.01204 10.15380 3.35484 0.053864 0.133570 0.029825
6.99248 4.27534 4.69256 0.020764 0.007902 -0.039923
5.27525 13.29725 1.77550 -0.167195 0.039877 0.267500
7.21615 15.61938 4.01311 0.115797 -0.191880 -0.181348
1.31320 2.95194 1.73223 0.023340 0.042149 -0.037861
3.23722 2.96717 3.60869 0.013728 0.029501 0.043593
5.14475 2.93445 1.71984 0.052558 0.017263 -0.025659
7.06215 2.98105 3.60207 0.018558 0.026410 0.049227
3.87510 15.99210 1.86532 0.533657 0.386440 -0.019087
3.01504 15.11791 2.39081 -0.430139 -0.368155 0.063963
0.55426 2.89969 2.39143 -0.006109 -0.025722 0.004290
2.47284 2.89968 2.95903 -0.008240 -0.023437 -0.023864
4.39179 2.86795 2.38290 -0.025387 0.012706 -0.007445
6.30105 2.90672 2.94935 -0.015340 -0.019750 -0.009120
6.27521 15.67035 4.21982 -0.317165 -0.101567 0.217256
4.60063 16.27277 2.46024 -0.168715 0.052883 -0.203641
4.66536 13.11943 2.53514 0.177328 0.120847 -0.325738
-----------------------------------------------------------------------------------
total drift: -0.003120 0.009299 0.049060
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -207.7154370426 eV
energy without entropy= -207.7175242520 energy(sigma->0) = -207.71613278
d Force = 0.9462438E-02[-0.484E-03, 0.194E-01] d Energy = 0.9347331E-02 0.115E-03
d Force = 0.1180598E+02[ 0.118E+02, 0.118E+02] d Ewald = 0.1180576E+02 0.214E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.5208905E-02 (-0.9794265E-01)
number of electron 143.9999926 magnetization
augmentation part -0.5758284 magnetization
free energy = -0.207720638085E+03 energy without entropy= -0.207722724038E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 2) ---------------------------------------
eigenvalue-minimisations : 828
total energy-change (2. order) :-0.2916146E-02 (-0.3227215E-02)
number of electron 143.9999926 magnetization
augmentation part -0.5760627 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9176
0.9176
free energy = -0.207723554231E+03 energy without entropy= -0.207725640634E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 3) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) : 0.7213866E-04 (-0.4935168E-04)
number of electron 143.9999926 magnetization
augmentation part -0.5763204 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5746
1.0587 2.0904
free energy = -0.207723482093E+03 energy without entropy= -0.207725568881E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 4) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.2406189E-04 (-0.4225312E-04)
number of electron 143.9999926 magnetization
augmentation part -0.5766706 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3647
2.2808 0.9814 0.8320
free energy = -0.207723506155E+03 energy without entropy= -0.207725593122E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 5) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.1777841E-04 (-0.1684363E-04)
number of electron 143.9999926 magnetization
augmentation part -0.5769688 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3282
2.3949 0.9007 1.0086 1.0086
free energy = -0.207723523933E+03 energy without entropy= -0.207725610782E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 6) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1016462E-05 (-0.3710681E-05)
number of electron 143.9999926 magnetization
augmentation part -0.5769688 magnetization
free energy = -0.207723522917E+03 energy without entropy= -0.207725609631E+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 -88.6475 2 -88.6884 3 -88.6572 4 -88.6989 5 -88.3860
6 -88.3491 7 -88.5547 8 -88.5659 9 -88.5650 10 -89.0376
11 -88.7028 12 -89.0548 13 -88.6376 14 -88.6299 15 -88.6603
16 -88.6697 17 -89.1283 18 -89.1399 19 -88.6841 20 -88.5740
21 -89.0512 22 -88.7020 23 -89.0573 24 -76.0231 25 -75.9816
26 -75.8633 27 -75.8857 28 -75.8771 29 -75.8876 30 -76.9450
31 -32.9057 32 -39.1768 33 -39.2094 34 -39.2035 35 -39.2128
36 -40.3629 37 -40.7283 38 -39.9959
E-fermi : 0.5425 XC(G=0): -5.6050 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.4597 2.00000
2 -20.6228 2.00000
3 -20.2836 2.00000
4 -20.2557 2.00000
5 -20.0857 2.00000
6 -20.0725 2.00000
7 -19.5668 2.00000
8 -11.2668 2.00000
9 -10.7905 2.00000
10 -10.3019 2.00000
11 -9.7099 2.00000
12 -9.3932 2.00000
13 -9.2546 2.00000
14 -9.2127 2.00000
15 -8.9494 2.00000
16 -8.8323 2.00000
17 -8.7470 2.00000
18 -8.5499 2.00000
19 -8.1658 2.00000
20 -8.0520 2.00000
21 -8.0347 2.00000
22 -7.8536 2.00000
23 -7.5097 2.00000
24 -7.2041 2.00000
25 -7.0625 2.00000
26 -6.8082 2.00000
27 -6.5076 2.00000
28 -6.3337 2.00000
29 -6.2452 2.00000
30 -5.9305 2.00000
31 -5.6946 2.00000
32 -5.5391 2.00000
33 -5.3726 2.00000
34 -5.2617 2.00000
35 -4.9791 2.00000
36 -4.8587 2.00000
37 -4.6934 2.00000
38 -4.4891 2.00000
39 -4.3746 2.00000
40 -3.9201 2.00000
41 -3.9108 2.00000
42 -3.9091 2.00000
43 -3.8840 2.00000
44 -3.6903 2.00000
45 -3.5924 2.00000
46 -3.4989 2.00000
47 -3.4858 2.00000
48 -3.4667 2.00000
49 -3.3403 2.00000
50 -3.2357 2.00000
51 -2.9964 2.00000
52 -2.9680 2.00000
53 -2.8645 2.00000
54 -2.6525 2.00000
55 -2.4914 2.00000
56 -2.4181 2.00000
57 -2.2163 2.00000
58 -2.1432 2.00000
59 -2.0877 2.00000
60 -1.9859 2.00000
61 -1.6421 2.00000
62 -1.5559 2.00000
63 -1.4470 2.00000
64 -1.4000 2.00000
65 -1.1916 2.00000
66 -1.1569 2.00000
67 -0.8286 2.00000
68 -0.5456 2.00000
69 -0.4389 2.00000
70 -0.3613 2.00000
71 0.0195 2.00136
72 0.3752 1.99778
73 1.3932 -0.00000
74 1.4540 -0.00000
75 1.5669 -0.00000
76 1.7289 -0.00000
77 1.8733 -0.00000
78 1.8947 -0.00000
79 1.9829 -0.00000
80 2.0571 -0.00000
81 2.2262 -0.00000
82 2.4783 -0.00000
83 2.6545 -0.00000
84 2.7581 -0.00000
85 2.9749 -0.00000
86 3.1687 -0.00000
87 3.2464 -0.00000
88 3.3040 -0.00000
89 3.3536 -0.00000
90 3.4439 -0.00000
91 3.4801 -0.00000
92 3.6710 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.4595 2.00000
2 -20.4651 2.00000
3 -20.4584 2.00000
4 -20.2831 2.00000
5 -20.2559 2.00000
6 -19.7175 2.00000
7 -19.7055 2.00000
8 -10.8867 2.00000
9 -10.6944 2.00000
10 -10.4984 2.00000
11 -10.0362 2.00000
12 -9.9015 2.00000
13 -9.5630 2.00000
14 -9.3067 2.00000
15 -9.0938 2.00000
16 -8.6105 2.00000
17 -8.4695 2.00000
18 -8.2900 2.00000
19 -8.2701 2.00000
20 -8.0833 2.00000
21 -7.7840 2.00000
22 -7.4243 2.00000
23 -7.3960 2.00000
24 -7.2317 2.00000
25 -7.1005 2.00000
26 -6.7063 2.00000
27 -6.4285 2.00000
28 -6.4051 2.00000
29 -6.3733 2.00000
30 -6.0344 2.00000
31 -5.8299 2.00000
32 -5.5274 2.00000
33 -5.1964 2.00000
34 -5.0909 2.00000
35 -4.7398 2.00000
36 -4.6072 2.00000
37 -4.3214 2.00000
38 -4.2857 2.00000
39 -4.2757 2.00000
40 -4.1107 2.00000
41 -3.9632 2.00000
42 -3.7998 2.00000
43 -3.7701 2.00000
44 -3.7546 2.00000
45 -3.7216 2.00000
46 -3.6238 2.00000
47 -3.5324 2.00000
48 -3.4203 2.00000
49 -3.2738 2.00000
50 -3.2208 2.00000
51 -2.9591 2.00000
52 -2.8718 2.00000
53 -2.7545 2.00000
54 -2.7013 2.00000
55 -2.6169 2.00000
56 -2.5503 2.00000
57 -2.3962 2.00000
58 -2.2052 2.00000
59 -2.0557 2.00000
60 -2.0442 2.00000
61 -2.0265 2.00000
62 -1.8958 2.00000
63 -1.7721 2.00000
64 -1.6667 2.00000
65 -1.4387 2.00000
66 -1.2234 2.00000
67 -1.1963 2.00000
68 -1.1225 2.00000
69 -1.0684 2.00000
70 -0.7257 2.00000
71 -0.4492 2.00000
72 -0.3620 2.00000
73 1.3882 -0.00000
74 1.5393 -0.00000
75 1.6765 -0.00000
76 1.8906 -0.00000
77 2.0803 -0.00000
78 2.2843 -0.00000
79 2.3611 -0.00000
80 2.7794 -0.00000
81 2.8899 -0.00000
82 2.9210 -0.00000
83 3.1972 -0.00000
84 3.3180 -0.00000
85 3.4417 -0.00000
86 3.4830 -0.00000
87 3.5650 -0.00000
88 3.6596 -0.00000
89 3.7495 -0.00000
90 3.7964 -0.00000
91 4.0036 -0.00000
92 4.2046 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.4593 2.00000
2 -20.5923 2.00000
3 -20.2789 2.00000
4 -20.2576 2.00000
5 -20.0837 2.00000
6 -20.0707 2.00000
7 -19.6091 2.00000
8 -10.8149 2.00000
9 -10.4278 2.00000
10 -10.0175 2.00000
11 -9.7050 2.00000
12 -9.4220 2.00000
13 -9.3252 2.00000
14 -9.2233 2.00000
15 -9.1462 2.00000
16 -9.1308 2.00000
17 -8.9257 2.00000
18 -8.8035 2.00000
19 -8.5051 2.00000
20 -8.2574 2.00000
21 -8.2092 2.00000
22 -7.9245 2.00000
23 -7.6411 2.00000
24 -7.2479 2.00000
25 -7.1626 2.00000
26 -6.8958 2.00000
27 -6.5045 2.00000
28 -6.3430 2.00000
29 -6.1015 2.00000
30 -5.8016 2.00000
31 -5.7623 2.00000
32 -5.7202 2.00000
33 -5.6707 2.00000
34 -5.3425 2.00000
35 -5.0902 2.00000
36 -4.9643 2.00000
37 -4.7040 2.00000
38 -4.6115 2.00000
39 -4.4635 2.00000
40 -4.4441 2.00000
41 -4.2148 2.00000
42 -4.1024 2.00000
43 -3.8672 2.00000
44 -3.7203 2.00000
45 -3.6692 2.00000
46 -3.5479 2.00000
47 -3.4795 2.00000
48 -3.3800 2.00000
49 -3.3563 2.00000
50 -3.0689 2.00000
51 -2.7609 2.00000
52 -2.6545 2.00000
53 -2.6314 2.00000
54 -2.5005 2.00000
55 -2.3102 2.00000
56 -2.0869 2.00000
57 -1.8975 2.00000
58 -1.7476 2.00000
59 -1.6705 2.00000
60 -1.6298 2.00000
61 -1.5608 2.00000
62 -1.3066 2.00000
63 -1.2095 2.00000
64 -1.0665 2.00000
65 -0.9639 2.00000
66 -0.8108 2.00000
67 -0.6828 2.00000
68 -0.6296 2.00000
69 -0.5538 2.00000
70 -0.3165 2.00000
71 -0.2156 2.00000
72 -0.0887 2.00008
73 1.5639 -0.00000
74 1.6141 -0.00000
75 2.1168 -0.00000
76 2.1909 -0.00000
77 2.2693 -0.00000
78 2.3582 -0.00000
79 2.4817 -0.00000
80 2.5033 -0.00000
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82 2.7139 -0.00000
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87 3.3508 -0.00000
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90 3.7771 -0.00000
91 3.8709 -0.00000
92 3.9374 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.4590 2.00000
2 -20.4416 2.00000
3 -20.4349 2.00000
4 -20.2785 2.00000
5 -20.2575 2.00000
6 -19.7448 2.00000
7 -19.7324 2.00000
8 -10.4755 2.00000
9 -10.2697 2.00000
10 -10.1297 2.00000
11 -9.7635 2.00000
12 -9.7329 2.00000
13 -9.5148 2.00000
14 -9.3444 2.00000
15 -9.1643 2.00000
16 -8.9730 2.00000
17 -8.9412 2.00000
18 -8.9141 2.00000
19 -8.8320 2.00000
20 -8.3585 2.00000
21 -8.3304 2.00000
22 -8.1140 2.00000
23 -7.6038 2.00000
24 -7.1621 2.00000
25 -7.1511 2.00000
26 -6.7139 2.00000
27 -6.2621 2.00000
28 -5.9460 2.00000
29 -5.7346 2.00000
30 -5.6725 2.00000
31 -5.4897 2.00000
32 -5.3374 2.00000
33 -5.3199 2.00000
34 -5.1126 2.00000
35 -4.9490 2.00000
36 -4.7911 2.00000
37 -4.6534 2.00000
38 -4.4328 2.00000
39 -4.3359 2.00000
40 -4.1942 2.00000
41 -4.0782 2.00000
42 -4.0293 2.00000
43 -4.0025 2.00000
44 -3.9192 2.00000
45 -3.8273 2.00000
46 -3.6810 2.00000
47 -3.4216 2.00000
48 -3.3316 2.00000
49 -3.3085 2.00000
50 -3.1500 2.00000
51 -3.0986 2.00000
52 -3.0352 2.00000
53 -2.8910 2.00000
54 -2.7191 2.00000
55 -2.6929 2.00000
56 -2.5191 2.00000
57 -2.3052 2.00000
58 -2.1250 2.00000
59 -2.0741 2.00000
60 -1.9347 2.00000
61 -1.7293 2.00000
62 -1.5568 2.00000
63 -1.5099 2.00000
64 -1.3932 2.00000
65 -1.2599 2.00000
66 -1.0380 2.00000
67 -0.9661 2.00000
68 -0.8639 2.00000
69 -0.6388 2.00000
70 -0.4910 2.00000
71 -0.2605 2.00000
72 -0.0346 2.00035
73 1.7215 -0.00000
74 2.1547 -0.00000
75 2.3658 -0.00000
76 2.5101 -0.00000
77 2.5656 -0.00000
78 2.6429 -0.00000
79 2.7460 -0.00000
80 2.8726 -0.00000
81 3.0171 -0.00000
82 3.0901 -0.00000
83 3.2585 -0.00000
84 3.4019 -0.00000
85 3.4750 -0.00000
86 3.6090 -0.00000
87 3.6894 -0.00000
88 3.8786 -0.00000
89 3.9809 -0.00000
90 4.0210 -0.00000
91 4.1508 -0.00000
92 4.2064 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.051 26.583 0.001 0.000 -0.000 0.002 0.001 -0.000
26.583 37.098 0.001 0.001 -0.000 0.003 0.001 -0.001
0.001 0.001 4.274 -0.000 -0.000 7.969 -0.000 -0.000
0.000 0.001 -0.000 4.274 0.000 -0.000 7.969 0.000
-0.000 -0.000 -0.000 0.000 4.274 -0.000 0.000 7.969
0.002 0.003 7.969 -0.000 -0.000 14.869 -0.001 -0.000
0.001 0.001 -0.000 7.969 0.000 -0.001 14.869 0.000
-0.000 -0.001 -0.000 0.000 7.969 -0.000 0.000 14.868
total augmentation occupancy for first ion, spin component: 1
5.522 -2.059 0.009 0.045 0.014 -0.002 -0.014 -0.005
-2.059 0.882 -0.017 -0.040 -0.010 0.004 0.010 0.003
0.009 -0.017 2.962 0.006 0.003 -0.663 0.001 -0.002
0.045 -0.040 0.006 2.883 -0.009 0.001 -0.646 0.002
0.014 -0.010 0.003 -0.009 2.886 -0.001 0.002 -0.638
-0.002 0.004 -0.663 0.001 -0.001 0.157 -0.001 0.000
-0.014 0.010 0.001 -0.646 0.002 -0.001 0.152 -0.001
-0.005 0.003 -0.002 0.002 -0.638 0.000 -0.001 0.150
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 54.17790 54.17790 54.17790
Ewald 13200.26488-15886.08869 13109.69096 55.05171 64.09305 -87.09222
Hartree 14633.85942-13382.20935 14489.19616 -3.36146 22.84308 -17.23544
E(xc) -533.56964 -534.67317 -532.96822 0.25813 0.05576 -0.19932
Local -29621.07096 27436.76123-29392.02156 -41.19707 -78.56321 93.21349
n-local 695.22364 693.15752 687.31752 2.07084 0.76022 -4.01418
augment -88.17384 -83.47115 -85.41014 -0.77891 -0.42995 0.96588
Kinetic 1662.09593 1697.08475 1663.62685 -14.49802 -9.00096 14.80225
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.8073375 -5.2609569 -6.3905288 -2.4547841 -0.2420033 0.4404498
in kB 4.2770190 -8.0151435 -9.7360626 -3.7398989 -0.3686955 0.6710316
external PRESSURE = -4.4913957 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
-----------------------------------------------------------------------------------------------
0.199E+00 0.917E+02 0.348E+01 -.143E+00 -.920E+02 -.366E+01 -.168E-01 0.341E+00 0.195E+00 0.521E-04 0.238E-03 0.205E-03
-.437E+00 0.920E+01 -.221E+00 0.338E+00 -.914E+01 0.799E-01 0.149E+00 -.680E-01 0.214E+00 0.523E-03 -.583E-03 -.434E-03
0.110E+01 0.914E+02 -.362E+01 -.105E+01 -.917E+02 0.372E+01 -.429E-01 0.284E+00 -.128E+00 -.425E-03 0.392E-03 0.153E-04
0.174E+01 0.789E+01 0.149E+01 -.158E+01 -.799E+01 -.114E+01 -.144E+00 0.664E-01 -.339E+00 -.489E-03 -.288E-03 0.593E-04
0.294E+02 -.314E+03 0.327E+02 -.283E+02 0.316E+03 -.307E+02 -.108E+01 -.157E+01 -.191E+01 0.947E-03 -.370E-03 -.403E-03
-.176E+02 -.319E+03 -.395E+02 0.163E+02 0.321E+03 0.374E+02 0.120E+01 -.192E+01 0.201E+01 0.311E-03 -.856E-04 -.912E-04
0.394E+01 -.169E+03 -.834E+01 -.355E+01 0.169E+03 0.765E+01 -.487E+00 -.140E+00 0.574E+00 0.341E-03 0.617E-03 0.708E-03
-.333E+01 -.177E+03 0.113E+02 0.316E+01 0.177E+03 -.944E+01 0.213E+00 0.268E-01 -.187E+01 -.160E-03 0.463E-03 0.428E-03
0.869E+00 -.767E+02 -.132E+01 -.815E+00 0.774E+02 0.963E+00 -.680E-01 -.776E+00 0.364E+00 0.125E-02 0.100E-02 -.413E-03
0.187E+01 0.189E+03 0.507E+02 -.188E+01 -.187E+03 -.524E+02 0.134E-01 -.141E+01 0.169E+01 -.125E-03 0.550E-04 0.436E-04
0.171E+01 -.808E+02 -.270E+01 -.204E+01 0.804E+02 0.238E+01 0.332E+00 0.378E+00 0.330E+00 -.617E-03 0.225E-03 -.336E-03
0.253E+01 0.187E+03 -.504E+02 -.257E+01 -.186E+03 0.521E+02 0.369E-01 -.127E+01 -.179E+01 -.194E-03 -.110E-04 -.332E-04
0.528E+00 0.935E+02 0.274E+01 -.536E+00 -.938E+02 -.297E+01 0.550E-03 0.244E+00 0.285E+00 0.159E-03 -.517E-05 0.225E-04
0.807E+00 0.146E+02 -.622E+00 -.689E+00 -.143E+02 0.315E+00 -.961E-01 -.429E+00 0.322E+00 -.264E-03 -.583E-03 -.130E-03
-.425E+00 0.910E+02 -.318E+01 0.405E+00 -.913E+02 0.335E+01 0.865E-01 0.228E+00 -.228E+00 0.568E-03 -.168E-03 0.172E-03
-.158E+01 0.862E+01 0.131E+01 0.136E+01 -.859E+01 -.952E+00 0.251E+00 -.237E-01 -.364E+00 0.731E-03 -.115E-02 0.311E-03
-.794E+01 -.242E+03 0.196E+02 0.117E+02 0.241E+03 -.200E+02 -.361E+01 0.146E+01 0.422E+00 -.162E-02 -.489E-03 0.462E-03
-.294E+01 -.134E+03 0.616E+02 0.246E+01 0.132E+03 -.618E+02 0.380E+00 0.181E+01 0.130E+00 0.340E-03 0.836E-03 -.280E-03
0.161E+01 -.181E+03 0.606E+01 -.130E+01 0.181E+03 -.473E+01 -.367E+00 -.482E-01 -.119E+01 -.404E-04 0.168E-02 0.834E-03
0.102E+00 -.666E+02 -.469E+00 -.857E-03 0.672E+02 0.475E-01 -.769E-01 -.604E+00 0.512E+00 -.661E-03 0.511E-03 -.357E-03
0.204E+01 0.189E+03 0.501E+02 -.211E+01 -.187E+03 -.517E+02 0.808E-01 -.148E+01 0.164E+01 0.219E-03 -.152E-03 0.298E-04
-.143E+01 -.810E+02 -.434E+01 0.171E+01 0.804E+02 0.364E+01 -.229E+00 0.722E+00 0.728E+00 0.546E-03 0.358E-03 0.652E-04
0.201E+01 0.187E+03 -.508E+02 -.198E+01 -.186E+03 0.525E+02 -.182E-01 -.131E+01 -.178E+01 0.493E-04 0.231E-03 -.854E-04
-.463E+02 -.431E+03 0.115E+01 0.700E+02 0.459E+03 -.889E+01 -.238E+02 -.276E+02 0.797E+01 0.641E-02 0.729E-04 0.845E-02
-.106E+02 -.633E+03 -.215E+02 0.388E+02 0.659E+03 0.208E+02 -.281E+02 -.256E+02 0.562E+00 -.294E-01 -.698E-02 -.526E-02
-.257E+02 0.615E+03 0.516E+02 0.487E+02 -.637E+03 -.581E+02 -.230E+02 0.216E+02 0.646E+01 -.138E-02 -.287E-02 0.392E-02
-.254E+02 0.611E+03 -.511E+02 0.488E+02 -.632E+03 0.574E+02 -.234E+02 0.209E+02 -.620E+01 -.132E-02 -.439E-02 -.506E-02
-.253E+02 0.617E+03 0.522E+02 0.484E+02 -.639E+03 -.592E+02 -.230E+02 0.214E+02 0.695E+01 0.301E-03 -.316E-02 0.423E-02
-.253E+02 0.609E+03 -.516E+02 0.486E+02 -.629E+03 0.579E+02 -.232E+02 0.206E+02 -.628E+01 -.324E-02 -.521E-02 -.399E-02
-.293E+02 -.648E+03 0.772E+02 0.250E+02 0.662E+03 -.117E+03 0.478E+01 -.130E+02 0.399E+02 -.134E-01 0.136E-01 -.187E-01
0.624E+02 -.219E+03 -.359E+02 -.647E+02 0.216E+03 0.377E+02 0.198E+01 0.290E+01 -.178E+01 -.333E-02 -.832E-03 -.333E-03
0.405E+02 0.105E+03 -.311E+02 -.458E+02 -.105E+03 0.358E+02 0.524E+01 0.590E+00 -.469E+01 0.210E-03 -.116E-04 -.121E-03
0.416E+02 0.105E+03 0.305E+02 -.469E+02 -.106E+03 -.352E+02 0.532E+01 0.690E+00 0.466E+01 0.186E-03 -.826E-04 0.313E-05
0.408E+02 0.107E+03 -.315E+02 -.461E+02 -.107E+03 0.362E+02 0.523E+01 0.700E+00 -.474E+01 0.152E-03 -.887E-04 -.579E-05
0.411E+02 0.105E+03 0.306E+02 -.464E+02 -.106E+03 -.353E+02 0.528E+01 0.749E+00 0.468E+01 0.211E-03 -.789E-04 0.116E-03
0.791E+02 -.103E+03 -.234E+02 -.875E+02 0.103E+03 0.256E+02 0.813E+01 -.622E+00 -.199E+01 0.168E-02 -.699E-03 -.579E-03
-.626E+02 -.127E+03 -.461E+02 0.685E+02 0.129E+03 0.506E+02 -.608E+01 -.247E+01 -.476E+01 0.503E-03 0.698E-03 0.388E-03
0.436E+02 -.480E+02 -.615E+02 -.481E+02 0.470E+02 0.671E+02 0.468E+01 0.115E+01 -.593E+01 0.266E-03 -.443E-04 0.227E-03
-----------------------------------------------------------------------------------------------
0.113E+03 -.165E+02 -.345E+02 0.995E-13 -.526E-12 0.284E-13 -.113E+03 0.165E+02 0.346E+02 -.407E-01 -.735E-02 -.159E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.23041 6.25467 1.96331 0.038474 -0.006289 0.016075
1.25862 8.21060 0.63154 0.050669 -0.001532 0.070677
3.14228 6.26394 3.37098 0.013528 -0.030360 -0.033922
3.17937 8.22864 4.68591 0.018717 -0.032747 0.006670
1.42086 14.19373 1.53769 -0.003363 0.127736 0.155040
2.49298 14.25064 4.12805 -0.057071 -0.010243 -0.064731
1.38916 12.01099 0.69430 -0.096143 -0.129549 -0.118940
3.26267 12.08827 4.71627 0.039796 -0.033130 0.027484
1.28959 10.10990 2.03746 -0.012392 -0.050418 0.003046
1.24716 4.25602 0.65471 0.003655 0.016013 0.033365
3.24763 10.16351 3.32279 0.002745 0.050906 0.002974
3.16396 4.26581 4.69247 -0.010229 0.023522 -0.037625
5.06151 6.23580 1.98008 -0.006478 -0.009168 0.049436
5.08474 8.16383 0.63134 0.022454 -0.079500 0.013576
6.98001 6.27152 3.37003 0.067427 -0.059175 -0.054824
6.99693 8.21703 4.70241 0.032738 -0.002346 -0.002697
0.21161 14.13863 3.56319 0.151286 0.136269 -0.041045
5.23498 12.07907 0.60855 -0.104962 -0.053899 -0.018741
7.17046 12.14904 4.66647 -0.056261 -0.033944 0.139324
5.14599 10.10946 1.92008 0.024041 -0.001939 0.089224
5.07720 4.25172 0.65919 0.009543 -0.006331 0.015529
7.01516 10.15444 3.35560 0.047722 0.129205 0.025573
6.99324 4.27485 4.69200 0.015378 -0.010240 -0.049894
5.27722 13.29745 1.77765 -0.158759 0.032880 0.241150
7.20806 15.61687 4.01061 0.059602 -0.188987 -0.178464
1.31295 2.95136 1.73269 0.053590 0.063166 -0.079593
3.23709 2.96613 3.60782 0.038058 0.051554 0.082681
5.14493 2.93371 1.72044 0.068096 0.030964 -0.060671
7.06147 2.97947 3.60154 0.051318 0.044982 0.089117
3.87192 15.99603 1.85945 0.448179 0.293908 0.054022
3.01108 15.11900 2.38903 -0.322785 -0.258973 -0.010910
0.55496 2.89869 2.39124 -0.035419 -0.026466 0.025753
2.47340 2.89930 2.95878 -0.034414 -0.026786 -0.044101
4.39172 2.86616 2.38215 -0.038806 0.015112 0.005363
6.30149 2.90445 2.94904 -0.042321 -0.016861 -0.027090
6.26857 15.66112 4.22948 -0.267973 -0.104006 0.211909
4.59491 16.27937 2.45723 -0.181046 0.043430 -0.217908
4.66239 13.12429 2.53404 0.171408 0.113243 -0.316834
-----------------------------------------------------------------------------------
total drift: -0.006862 0.004581 0.051699
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -207.7235229166 eV
energy without entropy= -207.7256096308 energy(sigma->0) = -207.72421849
d Force = 0.8127169E-02[ 0.741E-02, 0.884E-02] d Energy = 0.8085874E-02 0.413E-04
d Force = 0.5435449E+01[ 0.545E+01, 0.543E+01] d Ewald = 0.5435465E+01-0.159E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.008086 1 .order -0.008127 -0.008841 -0.007413
(g-gl).g = 0.911E-01 g.g = 0.756E-01 gl.gl = 0.610E-01
g(Force) = 0.756E-01 g(Stress)= 0.000E+00 ortho =-0.117E-02
gamma = 1.49307
trial = 0.11962
opt step = 0.47849 (harmonic = 0.74087) maximal distance =0.03861522
next E = -207.742815 (d E = -0.02738)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1106993E-01 (-0.8775357E+00)
number of electron 143.9999921 magnetization
augmentation part -0.5759756 magnetization
free energy = -0.207712454005E+03 energy without entropy= -0.207714538494E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 2) ---------------------------------------
eigenvalue-minimisations : 828
total energy-change (2. order) :-0.2595359E-01 (-0.2882285E-01)
number of electron 143.9999921 magnetization
augmentation part -0.5766515 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9144
0.9144
free energy = -0.207738407600E+03 energy without entropy= -0.207740492616E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 3) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) : 0.7980533E-03 (-0.4374830E-03)
number of electron 143.9999921 magnetization
augmentation part -0.5770435 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5804
1.0566 2.1043
free energy = -0.207737609547E+03 energy without entropy= -0.207739696334E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 4) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.1101006E-03 (-0.4208336E-03)
number of electron 143.9999921 magnetization
augmentation part -0.5793141 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3430
2.2710 0.9839 0.7740
free energy = -0.207737719647E+03 energy without entropy= -0.207739807136E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 5) ---------------------------------------
eigenvalue-minimisations : 812
total energy-change (2. order) :-0.1266065E-03 (-0.1604158E-03)
number of electron 143.9999921 magnetization
augmentation part -0.5802713 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2997
2.3807 0.9072 0.9555 0.9555
free energy = -0.207737846254E+03 energy without entropy= -0.207739933086E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 6) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) : 0.3159283E-04 (-0.3508343E-04)
number of electron 143.9999921 magnetization
augmentation part -0.5794653 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2705
2.3578 1.0140 1.0140 0.9832 0.9832
free energy = -0.207737814661E+03 energy without entropy= -0.207739901200E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.6761296E-05 (-0.6207789E-05)
number of electron 143.9999921 magnetization
augmentation part -0.5794653 magnetization
free energy = -0.207737821422E+03 energy without entropy= -0.207739907892E+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 -88.6601 2 -88.7009 3 -88.6697 4 -88.7110 5 -88.3942
6 -88.3662 7 -88.5626 8 -88.5874 9 -88.5779 10 -89.0521
11 -88.7136 12 -89.0695 13 -88.6484 14 -88.6409 15 -88.6720
16 -88.6813 17 -89.1474 18 -89.1511 19 -88.6923 20 -88.5845
21 -89.0630 22 -88.7158 23 -89.0692 24 -76.0172 25 -75.9918
26 -75.8614 27 -75.8850 28 -75.8703 29 -75.8781 30 -76.8843
31 -32.9058 32 -39.2075 33 -39.2360 34 -39.2163 35 -39.2303
36 -40.3103 37 -40.6404 38 -39.9930
E-fermi : 0.5314 XC(G=0): -5.6043 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3510 2.00000
2 -20.6252 2.00000
3 -20.2745 2.00000
4 -20.2436 2.00000
5 -20.0861 2.00000
6 -20.0728 2.00000
7 -19.5642 2.00000
8 -11.2772 2.00000
9 -10.8017 2.00000
10 -10.2980 2.00000
11 -9.6799 2.00000
12 -9.3370 2.00000
13 -9.2658 2.00000
14 -9.2145 2.00000
15 -8.9578 2.00000
16 -8.8341 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 54.17790 54.17790 54.17790
Ewald 13184.84987-15873.65164 13096.24437 56.87390 62.23196 -89.33802
Hartree 14618.28277-13368.22570 14474.01741 -2.09613 21.78785 -17.17174
E(xc) -533.49886 -534.60242 -532.88425 0.26260 0.06268 -0.21065
Local -29590.37964 27410.08420-29362.90680 -44.10264 -75.44858 94.57196
n-local 695.22288 693.23368 687.12441 2.09383 0.57832 -4.08411
augment -88.16224 -83.48375 -85.42853 -0.80612 -0.42470 1.03504
Kinetic 1662.04524 1696.62772 1663.03000 -14.90472 -9.05739 15.81842
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.5379219 -5.8400113 -6.6254900 -2.6792779 -0.2698531 0.6208943
in kB 3.8665605 -8.8973412 -10.0940294 -4.0819184 -0.4111251 0.9459413
external PRESSURE = -5.0416033 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)
-----------------------------------------------------------------------------------
1.23296 6.25733 1.96372 0.051729 -0.026030 0.007437
1.26598 8.21036 0.63050 0.051861 0.023951 0.100780
3.14382 6.26776 3.37057 0.035856 -0.068711 -0.040102
3.18481 8.22973 4.68544 0.019247 -0.027248 0.008401
1.41698 14.18798 1.53536 -0.058022 0.186447 0.233902
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1.40054 12.01074 0.69752 -0.133969 -0.121529 -0.156537
3.26685 12.09874 4.71678 0.071408 -0.056945 0.005759
1.30112 10.11400 2.03545 -0.063369 -0.117435 0.057466
1.24842 4.25697 0.65507 0.001840 -0.038458 0.064530
3.25293 10.16737 3.32815 0.037121 0.059744 -0.016612
3.16447 4.26544 4.69066 0.001051 -0.012351 -0.064916
5.06603 6.23545 1.98155 -0.018318 -0.016102 0.033811
5.09014 8.16147 0.62911 0.030167 -0.075504 0.037560
6.98495 6.27138 3.37083 0.049549 -0.079464 -0.067799
7.00524 8.21270 4.70402 0.016368 0.064811 -0.025912
0.20113 14.13506 3.56827 0.227317 0.154747 -0.125953
5.23942 12.07945 0.61104 -0.136312 -0.012542 0.060365
7.17582 12.15078 4.67836 -0.048424 -0.098776 0.086780
5.15034 10.10679 1.92029 0.045857 0.013930 0.120831
5.07893 4.25010 0.65784 0.004109 -0.038012 0.063667
7.02451 10.15634 3.35789 0.026148 0.118471 0.009462
6.99549 4.27340 4.69032 0.002197 -0.066905 -0.080681
5.28314 13.29805 1.78410 -0.148991 -0.000391 0.177649
7.18379 15.60933 4.00312 -0.123414 -0.165303 -0.145391
1.31221 2.94961 1.73406 0.148129 0.122773 -0.205922
3.23672 2.96298 3.60524 0.112049 0.116099 0.200607
5.14548 2.93149 1.72225 0.115667 0.070099 -0.165778
7.05941 2.97475 3.59993 0.151222 0.099528 0.210656
3.86237 16.00782 1.84182 0.214089 0.016043 0.313615
2.99919 15.12228 2.38372 -0.007381 0.061727 -0.235835
0.55708 2.89571 2.39066 -0.126553 -0.029537 0.092575
2.47508 2.89817 2.95801 -0.115271 -0.037202 -0.106307
4.39151 2.86079 2.37990 -0.081074 0.021594 0.044876
6.30281 2.89763 2.94810 -0.125203 -0.008902 -0.082460
6.24867 15.63343 4.25844 -0.079164 -0.106346 0.174118
4.57773 16.29918 2.44820 -0.229080 0.008737 -0.269496
4.65347 13.13889 2.53076 0.165327 0.094490 -0.306038
-----------------------------------------------------------------------------------
total drift: 0.002132 0.009841 0.053259
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -207.7378214222 eV
energy without entropy= -207.7399078917 energy(sigma->0) = -207.73851691
d Force = 0.1452282E-01[ 0.681E-02, 0.222E-01] d Energy = 0.1429851E-01 0.224E-03
d Force = 0.1642386E+02[ 0.165E+02, 0.163E+02] d Ewald = 0.1642445E+02-0.594E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.3380592E-02 (-0.1707470E+00)
number of electron 143.9999916 magnetization
augmentation part -0.5791230 magnetization
free energy = -0.207734434069E+03 energy without entropy= -0.207736520247E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 2) ---------------------------------------
eigenvalue-minimisations : 820
total energy-change (2. order) :-0.4977753E-02 (-0.5537782E-02)
number of electron 143.9999916 magnetization
augmentation part -0.5795891 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9152
0.9152
free energy = -0.207739411821E+03 energy without entropy= -0.207741498379E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 3) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) : 0.1512914E-03 (-0.8604971E-04)
number of electron 143.9999916 magnetization
augmentation part -0.5797501 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5679
1.0601 2.0757
free energy = -0.207739260530E+03 energy without entropy= -0.207741347571E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 4) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.3153369E-04 (-0.8216469E-04)
number of electron 143.9999916 magnetization
augmentation part -0.5803046 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3439
2.2534 0.9856 0.7928
free energy = -0.207739292064E+03 energy without entropy= -0.207741379427E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 5) ---------------------------------------
eigenvalue-minimisations : 820
total energy-change (2. order) :-0.2652774E-04 (-0.3012256E-04)
number of electron 143.9999916 magnetization
augmentation part -0.5807300 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3358
2.3943 0.9035 1.0227 1.0227
free energy = -0.207739318591E+03 energy without entropy= -0.207741405750E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 6) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.3083922E-05 (-0.8976470E-05)
number of electron 143.9999916 magnetization
augmentation part -0.5807300 magnetization
free energy = -0.207739315508E+03 energy without entropy= -0.207741402457E+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 -88.6663 2 -88.7070 3 -88.6758 4 -88.7170 5 -88.3984
6 -88.3742 7 -88.5667 8 -88.5976 9 -88.5842 10 -89.0592
11 -88.7190 12 -89.0767 13 -88.6538 14 -88.6465 15 -88.6777
16 -88.6871 17 -89.1564 18 -89.1566 19 -88.6968 20 -88.5898
21 -89.0689 22 -88.7227 23 -89.0751 24 -76.0161 25 -75.9943
26 -75.8612 27 -75.8855 28 -75.8680 29 -75.8746 30 -76.8592
31 -32.9059 32 -39.2220 33 -39.2486 34 -39.2226 35 -39.2388
36 -40.2816 37 -40.6004 38 -39.9907
E-fermi : 0.5259 XC(G=0): -5.6016 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3034 2.00000
2 -20.6270 2.00000
3 -20.2682 2.00000
4 -20.2369 2.00000
5 -20.0871 2.00000
6 -20.0736 2.00000
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8 -11.2825 2.00000
9 -10.8074 2.00000
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15 -8.9616 2.00000
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20 -8.0693 2.00000
21 -8.0426 2.00000
22 -7.8597 2.00000
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66 -1.1685 2.00000
67 -0.8532 2.00000
68 -0.5654 2.00000
69 -0.4490 2.00000
70 -0.3823 2.00000
71 0.0043 2.00141
72 0.3585 1.99777
73 1.3756 -0.00000
74 1.4288 -0.00000
75 1.5488 -0.00000
76 1.7124 -0.00000
77 1.8519 -0.00000
78 1.8786 -0.00000
79 1.9715 -0.00000
80 2.0447 -0.00000
81 2.2096 -0.00000
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85 2.9474 -0.00000
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90 3.4302 -0.00000
91 3.4805 -0.00000
92 3.6481 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.3032 2.00000
2 -20.4667 2.00000
3 -20.4638 2.00000
4 -20.2677 2.00000
5 -20.2371 2.00000
6 -19.7165 2.00000
7 -19.7031 2.00000
8 -10.9081 2.00000
9 -10.7025 2.00000
10 -10.5149 2.00000
11 -10.0417 2.00000
12 -9.8929 2.00000
13 -9.4434 2.00000
14 -9.3178 2.00000
15 -9.0932 2.00000
16 -8.6068 2.00000
17 -8.4671 2.00000
18 -8.3056 2.00000
19 -8.2820 2.00000
20 -8.0962 2.00000
21 -7.7891 2.00000
22 -7.4417 2.00000
23 -7.4041 2.00000
24 -7.2487 2.00000
25 -7.1165 2.00000
26 -6.7317 2.00000
27 -6.4303 2.00000
28 -6.4187 2.00000
29 -6.3758 2.00000
30 -6.0238 2.00000
31 -5.8369 2.00000
32 -5.5067 2.00000
33 -5.1991 2.00000
34 -5.0849 2.00000
35 -4.6776 2.00000
36 -4.5749 2.00000
37 -4.3043 2.00000
38 -4.2759 2.00000
39 -4.2699 2.00000
40 -4.1200 2.00000
41 -3.9713 2.00000
42 -3.7963 2.00000
43 -3.7713 2.00000
44 -3.7552 2.00000
45 -3.7139 2.00000
46 -3.6333 2.00000
47 -3.5441 2.00000
48 -3.4307 2.00000
49 -3.2752 2.00000
50 -3.2200 2.00000
51 -2.9781 2.00000
52 -2.8873 2.00000
53 -2.7695 2.00000
54 -2.7275 2.00000
55 -2.6259 2.00000
56 -2.5602 2.00000
57 -2.3911 2.00000
58 -2.2279 2.00000
59 -2.0712 2.00000
60 -2.0612 2.00000
61 -2.0460 2.00000
62 -1.9195 2.00000
63 -1.7909 2.00000
64 -1.6864 2.00000
65 -1.4554 2.00000
66 -1.2339 2.00000
67 -1.2116 2.00000
68 -1.1383 2.00000
69 -1.0886 2.00000
70 -0.7387 2.00000
71 -0.4869 2.00000
72 -0.3683 2.00000
73 1.3759 -0.00000
74 1.5198 -0.00000
75 1.6551 -0.00000
76 1.8635 -0.00000
77 2.0650 -0.00000
78 2.2637 -0.00000
79 2.3438 -0.00000
80 2.7665 -0.00000
81 2.8750 -0.00000
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86 3.4637 -0.00000
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88 3.6424 -0.00000
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91 3.9752 -0.00000
92 4.1938 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.3030 2.00000
2 -20.5970 2.00000
3 -20.2636 2.00000
4 -20.2387 2.00000
5 -20.0851 2.00000
6 -20.0717 2.00000
7 -19.6054 2.00000
8 -10.8304 2.00000
9 -10.4391 2.00000
10 -10.0008 2.00000
11 -9.6771 2.00000
12 -9.4091 2.00000
13 -9.3093 2.00000
14 -9.2078 2.00000
15 -9.1575 2.00000
16 -9.1334 2.00000
17 -8.9335 2.00000
18 -8.8095 2.00000
19 -8.5095 2.00000
20 -8.2619 2.00000
21 -8.2238 2.00000
22 -7.9296 2.00000
23 -7.6424 2.00000
24 -7.2583 2.00000
25 -7.1711 2.00000
26 -6.9126 2.00000
27 -6.5180 2.00000
28 -6.3583 2.00000
29 -6.1172 2.00000
30 -5.8052 2.00000
31 -5.7716 2.00000
32 -5.7230 2.00000
33 -5.6650 2.00000
34 -5.3546 2.00000
35 -5.0673 2.00000
36 -4.9552 2.00000
37 -4.6646 2.00000
38 -4.5615 2.00000
39 -4.4571 2.00000
40 -4.4411 2.00000
41 -4.2206 2.00000
42 -4.1081 2.00000
43 -3.8669 2.00000
44 -3.7107 2.00000
45 -3.6606 2.00000
46 -3.5489 2.00000
47 -3.4743 2.00000
48 -3.3754 2.00000
49 -3.3468 2.00000
50 -3.0789 2.00000
51 -2.7773 2.00000
52 -2.6724 2.00000
53 -2.6475 2.00000
54 -2.5155 2.00000
55 -2.3234 2.00000
56 -2.1084 2.00000
57 -1.9119 2.00000
58 -1.7641 2.00000
59 -1.6943 2.00000
60 -1.6453 2.00000
61 -1.5793 2.00000
62 -1.3231 2.00000
63 -1.2227 2.00000
64 -1.0803 2.00000
65 -0.9843 2.00000
66 -0.8312 2.00000
67 -0.7077 2.00000
68 -0.6434 2.00000
69 -0.5726 2.00000
70 -0.3339 2.00000
71 -0.2292 2.00000
72 -0.1063 2.00007
73 1.5439 -0.00000
74 1.5981 -0.00000
75 2.0970 -0.00000
76 2.1744 -0.00000
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78 2.3404 -0.00000
79 2.4631 -0.00000
80 2.4844 -0.00000
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85 3.1312 -0.00000
86 3.2686 -0.00000
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88 3.4150 -0.00000
89 3.4970 -0.00000
90 3.7650 -0.00000
91 3.8550 -0.00000
92 3.9269 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.3027 2.00000
2 -20.4437 2.00000
3 -20.4406 2.00000
4 -20.2633 2.00000
5 -20.2385 2.00000
6 -19.7433 2.00000
7 -19.7297 2.00000
8 -10.4908 2.00000
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10 -10.1393 2.00000
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12 -9.6938 2.00000
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14 -9.3520 2.00000
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18 -8.9168 2.00000
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20 -8.3605 2.00000
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22 -8.1103 2.00000
23 -7.6084 2.00000
24 -7.1720 2.00000
25 -7.1562 2.00000
26 -6.7150 2.00000
27 -6.2891 2.00000
28 -5.9612 2.00000
29 -5.7404 2.00000
30 -5.6701 2.00000
31 -5.4867 2.00000
32 -5.3462 2.00000
33 -5.3262 2.00000
34 -5.1045 2.00000
35 -4.9336 2.00000
36 -4.7894 2.00000
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38 -4.4297 2.00000
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69 -0.6524 2.00000
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90 4.0127 -0.00000
91 4.1362 -0.00000
92 4.1941 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.053 26.587 0.001 0.000 -0.000 0.002 0.001 -0.001
26.587 37.103 0.001 0.001 -0.000 0.002 0.001 -0.001
0.001 0.001 4.274 -0.000 -0.000 7.970 -0.000 -0.000
0.000 0.001 -0.000 4.274 0.000 -0.000 7.970 0.000
-0.000 -0.000 -0.000 0.000 4.274 -0.000 0.000 7.970
0.002 0.002 7.970 -0.000 -0.000 14.870 -0.001 -0.000
0.001 0.001 -0.000 7.970 0.000 -0.001 14.870 0.000
-0.001 -0.001 -0.000 0.000 7.970 -0.000 0.000 14.870
total augmentation occupancy for first ion, spin component: 1
5.532 -2.065 0.015 0.049 0.015 -0.004 -0.015 -0.005
-2.065 0.884 -0.018 -0.042 -0.011 0.005 0.010 0.003
0.015 -0.018 2.961 0.000 0.007 -0.663 0.002 -0.003
0.049 -0.042 0.000 2.889 -0.011 0.003 -0.648 0.003
0.015 -0.011 0.007 -0.011 2.892 -0.003 0.003 -0.640
-0.004 0.005 -0.663 0.003 -0.003 0.157 -0.001 0.001
-0.015 0.010 0.002 -0.648 0.003 -0.001 0.153 -0.001
-0.005 0.003 -0.003 0.003 -0.640 0.001 -0.001 0.150
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 54.17790 54.17790 54.17790
Ewald 13177.91970-15868.13688 13090.36338 57.64401 61.38600 -90.21799
Hartree 14611.42476-13362.11928 14467.39105 -1.54967 21.32909 -17.13002
E(xc) -533.46428 -534.56748 -532.84336 0.26436 0.06566 -0.21509
Local -29576.76422 27398.37031-29350.17168 -45.34382 -74.07054 95.08227
n-local 695.23882 693.27420 687.04244 2.11712 0.50107 -4.11497
augment -88.15720 -83.49126 -85.43948 -0.81739 -0.42098 1.06448
Kinetic 1662.03337 1696.41395 1662.74128 -15.07254 -9.06694 16.24845
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.4088491 -6.0785554 -6.7384794 -2.7579276 -0.2766327 0.7171339
in kB 3.6699162 -9.2607666 -10.2661703 -4.2017423 -0.4214538 1.0925639
external PRESSURE = -5.2856735 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
-----------------------------------------------------------------------------------------------
0.197E+00 0.917E+02 0.360E+01 -.131E+00 -.921E+02 -.374E+01 -.100E-01 0.268E+00 0.152E+00 0.821E-04 0.103E-03 0.276E-03
-.371E+00 0.902E+01 -.511E+00 0.271E+00 -.900E+01 0.328E+00 0.149E+00 0.162E-01 0.302E+00 0.671E-03 -.763E-03 -.563E-03
0.889E+00 0.915E+02 -.359E+01 -.844E+00 -.918E+02 0.367E+01 -.348E-03 0.195E+00 -.115E+00 -.523E-03 0.326E-03 0.144E-04
0.149E+01 0.780E+01 0.154E+01 -.134E+01 -.791E+01 -.118E+01 -.130E+00 0.882E-01 -.343E+00 -.567E-03 -.336E-03 0.572E-04
0.296E+02 -.314E+03 0.321E+02 -.284E+02 0.315E+03 -.301E+02 -.124E+01 -.147E+01 -.171E+01 0.108E-02 -.122E-02 -.411E-03
-.171E+02 -.319E+03 -.397E+02 0.158E+02 0.321E+03 0.376E+02 0.115E+01 -.197E+01 0.212E+01 0.191E-03 -.108E-02 -.254E-03
0.372E+01 -.168E+03 -.799E+01 -.333E+01 0.168E+03 0.734E+01 -.538E+00 -.178E+00 0.484E+00 0.561E-03 0.804E-03 0.101E-02
-.378E+01 -.178E+03 0.116E+02 0.358E+01 0.178E+03 -.967E+01 0.298E+00 0.382E-01 -.194E+01 -.605E-04 0.516E-03 0.524E-03
0.129E+01 -.763E+02 -.145E+01 -.119E+01 0.770E+02 0.113E+01 -.187E+00 -.929E+00 0.399E+00 0.165E-02 0.148E-02 -.497E-03
0.164E+01 0.189E+03 0.503E+02 -.166E+01 -.187E+03 -.520E+02 0.242E-01 -.151E+01 0.179E+01 -.150E-03 -.353E-03 0.835E-04
0.133E+01 -.810E+02 -.301E+01 -.167E+01 0.807E+02 0.261E+01 0.391E+00 0.421E+00 0.375E+00 -.672E-03 0.511E-03 -.463E-03
0.239E+01 0.187E+03 -.500E+02 -.244E+01 -.186E+03 0.518E+02 0.579E-01 -.135E+01 -.189E+01 -.263E-03 -.294E-03 0.403E-04
0.578E+00 0.937E+02 0.268E+01 -.595E+00 -.939E+02 -.294E+01 -.107E-01 0.212E+00 0.287E+00 0.204E-03 -.177E-03 0.212E-04
0.669E+00 0.147E+02 -.616E+00 -.555E+00 -.144E+02 0.349E+00 -.772E-01 -.405E+00 0.314E+00 -.324E-03 -.684E-03 -.126E-03
-.226E+00 0.911E+02 -.309E+01 0.218E+00 -.914E+02 0.327E+01 0.510E-01 0.177E+00 -.252E+00 0.721E-03 -.378E-03 0.228E-03
-.134E+01 0.854E+01 0.142E+01 0.114E+01 -.854E+01 -.106E+01 0.206E+00 0.960E-01 -.395E+00 0.902E-03 -.146E-02 0.375E-03
-.104E+02 -.242E+03 0.191E+02 0.140E+02 0.241E+03 -.194E+02 -.330E+01 0.153E+01 0.132E+00 -.220E-02 -.882E-03 0.622E-03
-.236E+01 -.134E+03 0.610E+02 0.192E+01 0.132E+03 -.612E+02 0.286E+00 0.188E+01 0.283E+00 0.354E-03 0.575E-03 -.688E-03
0.145E+01 -.180E+03 0.605E+01 -.115E+01 0.180E+03 -.475E+01 -.347E+00 -.223E+00 -.124E+01 -.220E-03 0.213E-02 0.109E-02
-.133E+00 -.662E+02 -.663E+00 0.217E+00 0.668E+02 0.236E+00 -.312E-01 -.595E+00 0.563E+00 -.855E-03 0.828E-03 -.450E-03
0.209E+01 0.189E+03 0.499E+02 -.216E+01 -.187E+03 -.515E+02 0.709E-01 -.156E+01 0.173E+01 0.283E-03 -.524E-03 0.315E-04
-.129E+01 -.809E+02 -.422E+01 0.155E+01 0.803E+02 0.353E+01 -.239E+00 0.718E+00 0.700E+00 0.582E-03 0.563E-03 0.202E-04
0.173E+01 0.187E+03 -.504E+02 -.173E+01 -.186E+03 0.522E+02 -.425E-02 -.143E+01 -.186E+01 0.489E-04 -.153E-04 -.322E-04
-.461E+02 -.430E+03 0.542E+00 0.706E+02 0.457E+03 -.793E+01 -.246E+02 -.268E+02 0.753E+01 0.905E-02 -.903E-03 0.117E-01
-.982E+01 -.634E+03 -.186E+02 0.365E+02 0.661E+03 0.155E+02 -.268E+02 -.268E+02 0.294E+01 -.377E-01 -.115E-01 -.779E-02
-.259E+02 0.614E+03 0.524E+02 0.492E+02 -.635E+03 -.593E+02 -.231E+02 0.215E+02 0.665E+01 -.185E-02 -.475E-02 0.524E-02
-.256E+02 0.610E+03 -.520E+02 0.492E+02 -.631E+03 0.586E+02 -.235E+02 0.209E+02 -.635E+01 -.187E-02 -.668E-02 -.687E-02
-.253E+02 0.616E+03 0.529E+02 0.486E+02 -.637E+03 -.599E+02 -.232E+02 0.211E+02 0.683E+01 0.437E-03 -.504E-02 0.573E-02
-.255E+02 0.608E+03 -.525E+02 0.489E+02 -.629E+03 0.592E+02 -.232E+02 0.205E+02 -.644E+01 -.440E-02 -.804E-02 -.540E-02
-.276E+02 -.645E+03 0.774E+02 0.230E+02 0.657E+03 -.117E+03 0.476E+01 -.124E+02 0.402E+02 -.181E-01 0.129E-01 -.220E-01
0.596E+02 -.221E+03 -.353E+02 -.616E+02 0.219E+03 0.368E+02 0.207E+01 0.301E+01 -.188E+01 -.542E-02 -.317E-02 0.275E-03
0.409E+02 0.105E+03 -.315E+02 -.464E+02 -.105E+03 0.364E+02 0.534E+01 0.613E+00 -.479E+01 0.314E-03 -.156E-03 -.200E-03
0.419E+02 0.105E+03 0.309E+02 -.475E+02 -.106E+03 -.358E+02 0.541E+01 0.680E+00 0.474E+01 0.169E-03 -.247E-03 -.704E-04
0.413E+02 0.107E+03 -.314E+02 -.467E+02 -.108E+03 0.362E+02 0.531E+01 0.740E+00 -.476E+01 0.201E-03 -.238E-03 -.592E-05
0.413E+02 0.106E+03 0.310E+02 -.468E+02 -.107E+03 -.359E+02 0.535E+01 0.785E+00 0.477E+01 0.240E-03 -.248E-03 0.111E-03
0.775E+02 -.100E+03 -.273E+02 -.853E+02 0.101E+03 0.298E+02 0.786E+01 -.367E+00 -.237E+01 0.254E-02 -.134E-02 -.110E-02
-.612E+02 -.127E+03 -.467E+02 0.668E+02 0.130E+03 0.512E+02 -.591E+01 -.253E+01 -.480E+01 0.108E-02 0.392E-03 0.991E-03
0.453E+02 -.497E+02 -.604E+02 -.500E+02 0.488E+02 0.659E+02 0.484E+01 0.100E+01 -.583E+01 0.128E-03 -.303E-03 0.635E-03
-----------------------------------------------------------------------------------------------
0.113E+03 -.160E+02 -.363E+02 0.000E+00 -.142E-12 -.995E-13 -.113E+03 0.161E+02 0.364E+02 -.537E-01 -.297E-01 -.179E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.23409 6.25850 1.96390 0.056005 -0.036287 0.005669
1.26922 8.21025 0.63004 0.049674 0.032630 0.116471
3.14450 6.26944 3.37040 0.044813 -0.089806 -0.042807
3.18721 8.23021 4.68523 0.019052 -0.026092 0.011085
1.41527 14.18544 1.53433 -0.080499 0.213697 0.269375
2.48746 14.25847 4.11436 -0.097338 -0.035524 0.013456
1.40556 12.01063 0.69894 -0.151746 -0.119217 -0.174479
3.26869 12.10336 4.71700 0.090147 -0.070078 -0.001115
1.30620 10.11580 2.03456 -0.085030 -0.148959 0.081569
1.24897 4.25738 0.65523 0.001537 -0.060685 0.078872
3.25527 10.16908 3.33052 0.050706 0.065943 -0.027536
3.16470 4.26528 4.68986 0.007092 -0.027189 -0.076757
5.06802 6.23529 1.98219 -0.026399 -0.019953 0.028830
5.09252 8.16043 0.62812 0.036716 -0.073185 0.044589
6.98713 6.27132 3.37119 0.044459 -0.089016 -0.073997
7.00891 8.21079 4.70473 0.008056 0.093457 -0.037558
0.19651 14.13349 3.57051 0.264006 0.160930 -0.160728
5.24137 12.07961 0.61213 -0.147442 0.007652 0.100079
7.17818 12.15155 4.68360 -0.043849 -0.127085 0.061368
5.15226 10.10561 1.92039 0.051926 0.021588 0.134219
5.07969 4.24938 0.65725 0.001569 -0.049900 0.086105
7.02864 10.15718 3.35889 0.019618 0.118143 0.005121
6.99649 4.27276 4.68958 -0.001967 -0.091976 -0.093871
5.28575 13.29832 1.78694 -0.146334 -0.013493 0.154152
7.17309 15.60601 3.99982 -0.240708 -0.167772 -0.115740
1.31189 2.94884 1.73467 0.189951 0.149253 -0.261620
3.23655 2.96160 3.60409 0.145001 0.144029 0.252800
5.14572 2.93051 1.72305 0.136195 0.087269 -0.212022
7.05851 2.97267 3.59922 0.196169 0.124243 0.264886
3.85817 16.01302 1.83404 0.114512 -0.092049 0.410525
2.99395 15.12372 2.38138 0.124720 0.199189 -0.331852
0.55801 2.89439 2.39041 -0.166709 -0.031247 0.122646
2.47583 2.89767 2.95767 -0.150705 -0.041946 -0.133749
4.39142 2.85843 2.37891 -0.099122 0.024044 0.061977
6.30338 2.89462 2.94769 -0.161440 -0.005786 -0.106917
6.23989 15.62122 4.27121 0.030974 -0.105510 0.145730
4.57016 16.30791 2.44422 -0.250142 -0.006654 -0.293089
4.64954 13.14532 2.52931 0.166534 0.087338 -0.305688
-----------------------------------------------------------------------------------
total drift: -0.007550 0.020515 0.047720
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -207.7393155076 eV
energy without entropy= -207.7414024572 energy(sigma->0) = -207.74001116
d Force = 0.1597632E-02[ 0.195E-03, 0.300E-02] d Energy = 0.1494085E-02 0.104E-03
d Force = 0.7296388E+01[ 0.731E+01, 0.728E+01] d Ewald = 0.7296452E+01-0.636E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9384623E-02 (-0.2816660E+00)
number of electron 143.9999917 magnetization
augmentation part -0.5803583 magnetization
free energy = -0.207748703215E+03 energy without entropy= -0.207750786227E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 2) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.8194755E-02 (-0.9132216E-02)
number of electron 143.9999917 magnetization
augmentation part -0.5790141 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8851
0.8851
free energy = -0.207756897970E+03 energy without entropy= -0.207758979133E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 3) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) : 0.3344435E-03 (-0.1871261E-03)
number of electron 143.9999917 magnetization
augmentation part -0.5783322 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4249
1.0707 1.7792
free energy = -0.207756563526E+03 energy without entropy= -0.207758645026E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 4) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.5659869E-04 (-0.1647510E-03)
number of electron 143.9999917 magnetization
augmentation part -0.5799504 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3117
2.0827 0.9261 0.9261
free energy = -0.207756620125E+03 energy without entropy= -0.207758702285E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 5) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.2386045E-04 (-0.4034519E-04)
number of electron 143.9999917 magnetization
augmentation part -0.5797187 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3493
2.4121 0.8680 1.0586 1.0586
free energy = -0.207756643986E+03 energy without entropy= -0.207758725559E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 6) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.9250125E-05 (-0.1863185E-04)
number of electron 143.9999917 magnetization
augmentation part -0.5791510 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2371
2.3928 1.0298 1.0298 0.8666 0.8666
free energy = -0.207756653236E+03 energy without entropy= -0.207758734742E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 7) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.5512902E-06 (-0.1917503E-05)
number of electron 143.9999917 magnetization
augmentation part -0.5791510 magnetization
free energy = -0.207756653787E+03 energy without entropy= -0.207758735324E+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 -88.6619 2 -88.7041 3 -88.6722 4 -88.7143 5 -88.3948
6 -88.3723 7 -88.5645 8 -88.6006 9 -88.5823 10 -89.0540
11 -88.7165 12 -89.0715 13 -88.6492 14 -88.6431 15 -88.6734
16 -88.6839 17 -89.1549 18 -89.1571 19 -88.6915 20 -88.5867
21 -89.0644 22 -88.7193 23 -89.0695 24 -76.0108 25 -75.9926
26 -75.8743 27 -75.8944 28 -75.8806 29 -75.8858 30 -76.8501
31 -32.9055 32 -39.1956 33 -39.2212 34 -39.2058 35 -39.2072
36 -40.2599 37 -40.6582 38 -40.0512
E-fermi : 0.5298 XC(G=0): -5.6031 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3164 2.00000
2 -20.6256 2.00000
3 -20.2765 2.00000
4 -20.2413 2.00000
5 -20.0853 2.00000
6 -20.0758 2.00000
7 -19.5663 2.00000
8 -11.2785 2.00000
9 -10.8063 2.00000
10 -10.2954 2.00000
11 -9.6795 2.00000
12 -9.3212 2.00000
13 -9.2681 2.00000
14 -9.2115 2.00000
15 -8.9660 2.00000
16 -8.8340 2.00000
17 -8.7501 2.00000
18 -8.5548 2.00000
19 -8.1764 2.00000
20 -8.0640 2.00000
21 -8.0445 2.00000
22 -7.8583 2.00000
23 -7.5269 2.00000
24 -7.2133 2.00000
25 -7.0801 2.00000
26 -6.8142 2.00000
27 -6.5152 2.00000
28 -6.3320 2.00000
29 -6.2579 2.00000
30 -5.9327 2.00000
31 -5.6735 2.00000
32 -5.5515 2.00000
33 -5.3694 2.00000
34 -5.2576 2.00000
35 -4.9929 2.00000
36 -4.8206 2.00000
37 -4.6171 2.00000
38 -4.4873 2.00000
39 -4.3647 2.00000
40 -3.9184 2.00000
41 -3.9125 2.00000
42 -3.9099 2.00000
43 -3.8907 2.00000
44 -3.6823 2.00000
45 -3.5926 2.00000
46 -3.5086 2.00000
47 -3.4858 2.00000
48 -3.4751 2.00000
49 -3.3671 2.00000
50 -3.2385 2.00000
51 -3.0098 2.00000
52 -2.9755 2.00000
53 -2.8752 2.00000
54 -2.6538 2.00000
55 -2.5071 2.00000
56 -2.4411 2.00000
57 -2.2300 2.00000
58 -2.1517 2.00000
59 -2.0996 2.00000
60 -2.0015 2.00000
61 -1.6544 2.00000
62 -1.5802 2.00000
63 -1.4595 2.00000
64 -1.4068 2.00000
65 -1.2088 2.00000
66 -1.1641 2.00000
67 -0.8501 2.00000
68 -0.5627 2.00000
69 -0.4449 2.00000
70 -0.3787 2.00000
71 0.0078 2.00140
72 0.3624 1.99785
73 1.3800 -0.00000
74 1.4320 -0.00000
75 1.5528 -0.00000
76 1.7144 -0.00000
77 1.8539 -0.00000
78 1.8803 -0.00000
79 1.9757 -0.00000
80 2.0472 -0.00000
81 2.2157 -0.00000
82 2.4581 -0.00000
83 2.6371 -0.00000
84 2.7471 -0.00000
85 2.9497 -0.00000
86 3.1689 -0.00000
87 3.2345 -0.00000
88 3.2923 -0.00000
89 3.3395 -0.00000
90 3.4323 -0.00000
91 3.4906 -0.00000
92 3.6490 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.3161 2.00000
2 -20.4652 2.00000
3 -20.4633 2.00000
4 -20.2760 2.00000
5 -20.2415 2.00000
6 -19.7179 2.00000
7 -19.7053 2.00000
8 -10.9081 2.00000
9 -10.6955 2.00000
10 -10.5141 2.00000
11 -10.0377 2.00000
12 -9.8932 2.00000
13 -9.4566 2.00000
14 -9.3217 2.00000
15 -9.0950 2.00000
16 -8.6132 2.00000
17 -8.4676 2.00000
18 -8.3050 2.00000
19 -8.2775 2.00000
20 -8.0971 2.00000
21 -7.7942 2.00000
22 -7.4381 2.00000
23 -7.3981 2.00000
24 -7.2470 2.00000
25 -7.1177 2.00000
26 -6.7290 2.00000
27 -6.4271 2.00000
28 -6.4183 2.00000
29 -6.3722 2.00000
30 -6.0190 2.00000
31 -5.8352 2.00000
32 -5.5042 2.00000
33 -5.2023 2.00000
34 -5.0840 2.00000
35 -4.6718 2.00000
36 -4.5707 2.00000
37 -4.3038 2.00000
38 -4.2843 2.00000
39 -4.2742 2.00000
40 -4.1188 2.00000
41 -3.9689 2.00000
42 -3.8014 2.00000
43 -3.7783 2.00000
44 -3.7616 2.00000
45 -3.7141 2.00000
46 -3.6336 2.00000
47 -3.5419 2.00000
48 -3.4286 2.00000
49 -3.2802 2.00000
50 -3.2246 2.00000
51 -2.9762 2.00000
52 -2.8864 2.00000
53 -2.7680 2.00000
54 -2.7313 2.00000
55 -2.6256 2.00000
56 -2.5572 2.00000
57 -2.3845 2.00000
58 -2.2291 2.00000
59 -2.0672 2.00000
60 -2.0573 2.00000
61 -2.0429 2.00000
62 -1.9204 2.00000
63 -1.7868 2.00000
64 -1.6846 2.00000
65 -1.4510 2.00000
66 -1.2275 2.00000
67 -1.2076 2.00000
68 -1.1326 2.00000
69 -1.0879 2.00000
70 -0.7329 2.00000
71 -0.4846 2.00000
72 -0.3663 2.00000
73 1.3810 -0.00000
74 1.5209 -0.00000
75 1.6603 -0.00000
76 1.8665 -0.00000
77 2.0683 -0.00000
78 2.2675 -0.00000
79 2.3493 -0.00000
80 2.7721 -0.00000
81 2.8821 -0.00000
82 2.9193 -0.00000
83 3.1915 -0.00000
84 3.3107 -0.00000
85 3.4230 -0.00000
86 3.4659 -0.00000
87 3.5691 -0.00000
88 3.6474 -0.00000
89 3.7232 -0.00000
90 3.7957 -0.00000
91 3.9750 -0.00000
92 4.1988 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.3160 2.00000
2 -20.5954 2.00000
3 -20.2715 2.00000
4 -20.2434 2.00000
5 -20.0834 2.00000
6 -20.0739 2.00000
7 -19.6083 2.00000
8 -10.8268 2.00000
9 -10.4380 2.00000
10 -10.0014 2.00000
11 -9.6804 2.00000
12 -9.4081 2.00000
13 -9.3091 2.00000
14 -9.2129 2.00000
15 -9.1552 2.00000
16 -9.1326 2.00000
17 -8.9360 2.00000
18 -8.8068 2.00000
19 -8.5109 2.00000
20 -8.2683 2.00000
21 -8.2267 2.00000
22 -7.9311 2.00000
23 -7.6404 2.00000
24 -7.2545 2.00000
25 -7.1664 2.00000
26 -6.9117 2.00000
27 -6.5155 2.00000
28 -6.3544 2.00000
29 -6.1152 2.00000
30 -5.8014 2.00000
31 -5.7674 2.00000
32 -5.7210 2.00000
33 -5.6614 2.00000
34 -5.3568 2.00000
35 -5.0584 2.00000
36 -4.9519 2.00000
37 -4.6654 2.00000
38 -4.5558 2.00000
39 -4.4630 2.00000
40 -4.4486 2.00000
41 -4.2259 2.00000
42 -4.1118 2.00000
43 -3.8715 2.00000
44 -3.7191 2.00000
45 -3.6624 2.00000
46 -3.5483 2.00000
47 -3.4727 2.00000
48 -3.3840 2.00000
49 -3.3534 2.00000
50 -3.0809 2.00000
51 -2.7786 2.00000
52 -2.6734 2.00000
53 -2.6478 2.00000
54 -2.5128 2.00000
55 -2.3214 2.00000
56 -2.1053 2.00000
57 -1.9089 2.00000
58 -1.7607 2.00000
59 -1.6911 2.00000
60 -1.6422 2.00000
61 -1.5786 2.00000
62 -1.3189 2.00000
63 -1.2187 2.00000
64 -1.0782 2.00000
65 -0.9804 2.00000
66 -0.8269 2.00000
67 -0.7056 2.00000
68 -0.6394 2.00000
69 -0.5698 2.00000
70 -0.3345 2.00000
71 -0.2187 2.00000
72 -0.1047 2.00007
73 1.5493 -0.00000
74 1.6019 -0.00000
75 2.0983 -0.00000
76 2.1791 -0.00000
77 2.2684 -0.00000
78 2.3441 -0.00000
79 2.4657 -0.00000
80 2.4891 -0.00000
81 2.5972 -0.00000
82 2.7018 -0.00000
83 2.7624 -0.00000
84 2.9559 -0.00000
85 3.1371 -0.00000
86 3.2727 -0.00000
87 3.3405 -0.00000
88 3.4168 -0.00000
89 3.5011 -0.00000
90 3.7710 -0.00000
91 3.8599 -0.00000
92 3.9329 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.3156 2.00000
2 -20.4420 2.00000
3 -20.4399 2.00000
4 -20.2711 2.00000
5 -20.2434 2.00000
6 -19.7449 2.00000
7 -19.7321 2.00000
8 -10.4917 2.00000
9 -10.2717 2.00000
10 -10.1390 2.00000
11 -9.7681 2.00000
12 -9.6980 2.00000
13 -9.4628 2.00000
14 -9.3513 2.00000
15 -9.1614 2.00000
16 -8.9799 2.00000
17 -8.9582 2.00000
18 -8.9121 2.00000
19 -8.8406 2.00000
20 -8.3664 2.00000
21 -8.3425 2.00000
22 -8.1166 2.00000
23 -7.6144 2.00000
24 -7.1698 2.00000
25 -7.1518 2.00000
26 -6.7048 2.00000
27 -6.2879 2.00000
28 -5.9588 2.00000
29 -5.7380 2.00000
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31 -5.4830 2.00000
32 -5.3444 2.00000
33 -5.3260 2.00000
34 -5.1033 2.00000
35 -4.9325 2.00000
36 -4.7919 2.00000
37 -4.5546 2.00000
38 -4.4336 2.00000
39 -4.3391 2.00000
40 -4.2039 2.00000
41 -4.0801 2.00000
42 -4.0324 2.00000
43 -4.0122 2.00000
44 -3.9275 2.00000
45 -3.8264 2.00000
46 -3.6683 2.00000
47 -3.4241 2.00000
48 -3.3358 2.00000
49 -3.3146 2.00000
50 -3.1659 2.00000
51 -3.1139 2.00000
52 -3.0393 2.00000
53 -2.9059 2.00000
54 -2.7271 2.00000
55 -2.7015 2.00000
56 -2.5408 2.00000
57 -2.3249 2.00000
58 -2.1399 2.00000
59 -2.0899 2.00000
60 -1.9478 2.00000
61 -1.7373 2.00000
62 -1.5728 2.00000
63 -1.5223 2.00000
64 -1.4057 2.00000
65 -1.2760 2.00000
66 -1.0558 2.00000
67 -0.9789 2.00000
68 -0.8808 2.00000
69 -0.6467 2.00000
70 -0.5116 2.00000
71 -0.2757 2.00000
72 -0.0525 2.00030
73 1.7087 -0.00000
74 2.1221 -0.00000
75 2.3604 -0.00000
76 2.4999 -0.00000
77 2.5541 -0.00000
78 2.6332 -0.00000
79 2.7420 -0.00000
80 2.8670 -0.00000
81 3.0048 -0.00000
82 3.0712 -0.00000
83 3.2595 -0.00000
84 3.3799 -0.00000
85 3.4632 -0.00000
86 3.5981 -0.00000
87 3.6735 -0.00000
88 3.8686 -0.00000
89 3.9621 -0.00000
90 4.0182 -0.00000
91 4.1390 -0.00000
92 4.1995 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.053 26.586 0.001 0.000 -0.000 0.002 0.001 -0.001
26.586 37.102 0.001 0.001 -0.000 0.002 0.001 -0.001
0.001 0.001 4.274 -0.000 -0.000 7.970 -0.000 -0.000
0.000 0.001 -0.000 4.274 0.000 -0.000 7.970 0.000
-0.000 -0.000 -0.000 0.000 4.274 -0.000 0.000 7.970
0.002 0.002 7.970 -0.000 -0.000 14.870 -0.001 -0.000
0.001 0.001 -0.000 7.970 0.000 -0.001 14.870 0.000
-0.001 -0.001 -0.000 0.000 7.970 -0.000 0.000 14.870
total augmentation occupancy for first ion, spin component: 1
5.540 -2.069 0.016 0.053 0.015 -0.005 -0.016 -0.005
-2.069 0.886 -0.019 -0.044 -0.011 0.005 0.011 0.003
0.016 -0.019 2.964 -0.002 0.008 -0.664 0.003 -0.003
0.053 -0.044 -0.002 2.892 -0.012 0.003 -0.648 0.003
0.015 -0.011 0.008 -0.012 2.897 -0.003 0.003 -0.641
-0.005 0.005 -0.664 0.003 -0.003 0.157 -0.001 0.001
-0.016 0.011 0.003 -0.648 0.003 -0.001 0.153 -0.001
-0.005 0.003 -0.003 0.003 -0.641 0.001 -0.001 0.151
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 54.17790 54.17790 54.17790
Ewald 13172.10166-15863.01710 13086.06524 58.60458 61.06225 -91.73738
Hartree 14606.29567-13357.80622 14463.47032 -0.98740 20.97575 -17.03615
E(xc) -533.46890 -534.56834 -532.84167 0.26996 0.06893 -0.22154
Local -29566.14470 27389.10066-29341.79797 -46.54554 -73.19201 95.92592
n-local 695.30530 693.22706 686.99370 2.04803 0.45311 -4.15008
augment -88.13711 -83.47521 -85.42703 -0.83291 -0.42402 1.10576
Kinetic 1662.10600 1696.36809 1662.70583 -15.26788 -9.22971 16.86951
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.2358255 -5.9931652 -6.6536814 -2.7111613 -0.2857133 0.7560377
in kB 3.4063123 -9.1306734 -10.1369794 -4.1304932 -0.4352883 1.1518343
external PRESSURE = -5.2871135 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
-----------------------------------------------------------------------------------------------
0.221E+00 0.917E+02 0.366E+01 -.153E+00 -.920E+02 -.379E+01 -.114E-01 0.249E+00 0.131E+00 0.145E-03 0.361E-03 0.140E-03
-.324E+00 0.897E+01 -.532E+00 0.226E+00 -.896E+01 0.337E+00 0.137E+00 0.284E-01 0.311E+00 0.370E-03 -.118E-03 0.690E-04
0.823E+00 0.914E+02 -.363E+01 -.782E+00 -.917E+02 0.370E+01 0.115E-01 0.187E+00 -.990E-01 -.188E-03 0.262E-03 -.154E-03
0.140E+01 0.775E+01 0.159E+01 -.125E+01 -.786E+01 -.122E+01 -.127E+00 0.980E-01 -.353E+00 -.193E-03 -.177E-04 0.550E-04
0.296E+02 -.313E+03 0.322E+02 -.284E+02 0.315E+03 -.303E+02 -.127E+01 -.151E+01 -.171E+01 0.970E-04 0.390E-03 0.158E-03
-.170E+02 -.320E+03 -.398E+02 0.157E+02 0.322E+03 0.377E+02 0.119E+01 -.199E+01 0.210E+01 -.904E-03 -.147E-03 -.354E-04
0.353E+01 -.168E+03 -.795E+01 -.317E+01 0.168E+03 0.729E+01 -.517E+00 -.133E+00 0.501E+00 -.148E-03 -.427E-03 0.134E-03
-.385E+01 -.179E+03 0.117E+02 0.363E+01 0.179E+03 -.971E+01 0.306E+00 0.566E-01 -.196E+01 0.268E-04 -.464E-03 0.110E-03
0.136E+01 -.761E+02 -.151E+01 -.125E+01 0.769E+02 0.119E+01 -.201E+00 -.951E+00 0.416E+00 0.518E-03 0.194E-03 -.291E-03
0.170E+01 0.188E+03 0.504E+02 -.173E+01 -.187E+03 -.522E+02 0.256E-01 -.143E+01 0.173E+01 0.148E-03 -.602E-03 -.333E-03
0.127E+01 -.811E+02 -.311E+01 -.161E+01 0.808E+02 0.269E+01 0.386E+00 0.421E+00 0.393E+00 -.142E-03 0.261E-04 -.159E-03
0.242E+01 0.187E+03 -.501E+02 -.247E+01 -.186E+03 0.519E+02 0.631E-01 -.128E+01 -.184E+01 -.205E-04 -.793E-03 0.173E-03
0.555E+00 0.937E+02 0.267E+01 -.573E+00 -.939E+02 -.293E+01 -.358E-02 0.194E+00 0.283E+00 0.402E-05 0.235E-03 -.276E-04
0.600E+00 0.147E+02 -.610E+00 -.490E+00 -.144E+02 0.345E+00 -.699E-01 -.371E+00 0.322E+00 -.162E-03 -.349E-03 0.687E-04
-.146E+00 0.911E+02 -.312E+01 0.145E+00 -.914E+02 0.329E+01 0.331E-01 0.186E+00 -.242E+00 0.390E-03 -.407E-04 -.517E-04
-.128E+01 0.853E+01 0.147E+01 0.108E+01 -.853E+01 -.111E+01 0.204E+00 0.114E+00 -.410E+00 0.430E-03 -.296E-03 0.142E-03
-.114E+02 -.242E+03 0.188E+02 0.150E+02 0.241E+03 -.190E+02 -.328E+01 0.150E+01 0.888E-01 -.127E-02 0.148E-02 0.783E-03
-.220E+01 -.134E+03 0.608E+02 0.178E+01 0.132E+03 -.610E+02 0.278E+00 0.194E+01 0.352E+00 0.547E-04 -.420E-03 -.314E-03
0.143E+01 -.179E+03 0.604E+01 -.111E+01 0.180E+03 -.475E+01 -.364E+00 -.226E+00 -.127E+01 0.193E-03 0.254E-03 0.604E-03
-.224E+00 -.659E+02 -.651E+00 0.297E+00 0.666E+02 0.232E+00 -.121E-01 -.606E+00 0.552E+00 -.315E-03 0.272E-03 -.103E-04
0.217E+01 0.189E+03 0.500E+02 -.224E+01 -.187E+03 -.517E+02 0.683E-01 -.150E+01 0.170E+01 0.302E-04 -.355E-03 -.607E-03
-.124E+01 -.809E+02 -.418E+01 0.150E+01 0.803E+02 0.350E+01 -.245E+00 0.695E+00 0.690E+00 0.352E-03 0.552E-04 0.977E-04
0.178E+01 0.187E+03 -.506E+02 -.178E+01 -.186E+03 0.524E+02 -.762E-02 -.136E+01 -.178E+01 0.151E-03 -.195E-03 0.461E-03
-.464E+02 -.429E+03 0.812E+00 0.716E+02 0.456E+03 -.838E+01 -.251E+02 -.264E+02 0.749E+01 0.358E-03 -.121E-02 0.111E-01
-.939E+01 -.635E+03 -.175E+02 0.353E+02 0.662E+03 0.135E+02 -.262E+02 -.272E+02 0.395E+01 -.276E-01 -.954E-02 -.578E-02
-.256E+02 0.614E+03 0.519E+02 0.486E+02 -.635E+03 -.586E+02 -.229E+02 0.215E+02 0.661E+01 0.467E-02 -.135E-02 -.671E-02
-.253E+02 0.610E+03 -.515E+02 0.487E+02 -.631E+03 0.580E+02 -.234E+02 0.209E+02 -.632E+01 0.383E-02 -.274E-02 0.498E-02
-.251E+02 0.616E+03 0.524E+02 0.482E+02 -.637E+03 -.593E+02 -.231E+02 0.211E+02 0.676E+01 0.347E-02 -.301E-02 -.451E-02
-.253E+02 0.608E+03 -.519E+02 0.483E+02 -.629E+03 0.585E+02 -.230E+02 0.205E+02 -.640E+01 0.273E-02 -.358E-02 0.684E-02
-.271E+02 -.644E+03 0.778E+02 0.221E+02 0.656E+03 -.118E+03 0.480E+01 -.121E+02 0.403E+02 -.984E-02 0.862E-02 -.539E-02
0.596E+02 -.222E+03 -.349E+02 -.615E+02 0.219E+03 0.365E+02 0.209E+01 0.302E+01 -.186E+01 -.278E-02 -.558E-04 -.338E-03
0.405E+02 0.105E+03 -.313E+02 -.458E+02 -.106E+03 0.360E+02 0.525E+01 0.624E+00 -.472E+01 -.471E-03 -.662E-03 0.319E-03
0.415E+02 0.105E+03 0.306E+02 -.469E+02 -.106E+03 -.353E+02 0.532E+01 0.677E+00 0.467E+01 -.355E-03 -.698E-03 -.299E-03
0.411E+02 0.107E+03 -.310E+02 -.464E+02 -.108E+03 0.357E+02 0.526E+01 0.748E+00 -.470E+01 -.851E-03 -.785E-03 0.630E-03
0.408E+02 0.106E+03 0.307E+02 -.461E+02 -.107E+03 -.354E+02 0.526E+01 0.791E+00 0.469E+01 -.733E-03 -.759E-03 -.481E-03
0.768E+02 -.994E+02 -.290E+02 -.845E+02 0.995E+02 0.317E+02 0.777E+01 -.281E+00 -.254E+01 0.341E-02 -.566E-03 -.109E-02
-.614E+02 -.128E+03 -.472E+02 0.673E+02 0.131E+03 0.520E+02 -.601E+01 -.265E+01 -.492E+01 -.226E-05 0.415E-03 0.270E-03
0.464E+02 -.502E+02 -.604E+02 -.514E+02 0.493E+02 0.662E+02 0.502E+01 0.963E+00 -.591E+01 0.143E-03 -.306E-03 0.594E-04
-----------------------------------------------------------------------------------------------
0.112E+03 -.165E+02 -.370E+02 -.355E-13 0.114E-12 -.853E-13 -.112E+03 0.165E+02 0.370E+02 -.245E-01 -.169E-01 0.650E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.23608 6.25957 1.96419 0.056877 -0.048667 -0.006152
1.27378 8.21048 0.63072 0.039954 0.030619 0.113847
3.14583 6.27056 3.36971 0.052189 -0.099823 -0.036431
3.19040 8.23053 4.68509 0.021219 -0.018034 0.012593
1.41228 14.18460 1.53595 -0.092237 0.198384 0.255138
2.48431 14.26107 4.10931 -0.074343 -0.026449 0.016851
1.41016 12.00921 0.69882 -0.153660 -0.087589 -0.166570
3.27194 12.10834 4.71727 0.084301 -0.070972 -0.011137
1.31159 10.11644 2.03434 -0.093309 -0.156917 0.102449
1.24968 4.25724 0.65628 0.003354 -0.014151 0.018884
3.25872 10.17190 3.33316 0.054754 0.052675 -0.035461
3.16505 4.26478 4.68805 0.009938 0.013875 -0.021747
5.07020 6.23489 1.98330 -0.021944 -0.032259 0.015787
5.09587 8.15835 0.62738 0.040284 -0.053495 0.055281
6.99032 6.27028 3.37084 0.032682 -0.083682 -0.065765
7.01354 8.20943 4.70520 0.007910 0.111409 -0.050441
0.19361 14.13327 3.57157 0.243525 0.124358 -0.151653
5.24221 12.07990 0.61457 -0.146138 0.030755 0.142718
7.18064 12.15114 4.69077 -0.043561 -0.121493 0.015510
5.15520 10.10437 1.92195 0.060613 0.022764 0.131723
5.08065 4.24795 0.65744 0.000989 0.000426 0.046060
7.03397 10.15949 3.36020 0.008353 0.099219 0.006219
6.99770 4.27098 4.68765 -0.006139 -0.040688 -0.029462
5.28741 13.29850 1.79213 0.006954 -0.003354 -0.070708
7.15722 15.60008 3.99447 -0.292045 -0.134853 -0.096878
1.31353 2.94949 1.73260 0.088070 0.091190 -0.113027
3.23791 2.96143 3.60540 0.044325 0.095170 0.118150
5.14748 2.93024 1.72177 0.061031 0.035180 -0.103063
7.05949 2.97142 3.60120 0.098385 0.057316 0.110697
3.85418 16.01848 1.82881 -0.119295 -0.209314 0.263338
2.98879 15.12765 2.37490 0.168316 0.234193 -0.319283
0.55737 2.89242 2.39142 -0.065975 -0.018036 0.036633
2.47512 2.89660 2.95582 -0.054765 -0.030432 -0.054785
4.39024 2.85575 2.37834 -0.019733 0.037716 0.000954
6.30237 2.89082 2.94602 -0.058975 0.014452 -0.018900
6.22933 15.60492 4.28863 0.097670 -0.108138 0.123875
4.55807 16.31868 2.43612 -0.050222 0.062911 -0.117745
4.64645 13.15425 2.52422 0.010650 0.045732 -0.117499
-----------------------------------------------------------------------------------
total drift: -0.007550 0.011853 0.056193
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -207.7566537870 eV
energy without entropy= -207.7587353241 energy(sigma->0) = -207.75734763
d Force = 0.1745441E-01[ 0.136E-01, 0.214E-01] d Energy = 0.1733828E-01 0.116E-03
d Force = 0.4996360E+01[ 0.503E+01, 0.496E+01] d Ewald = 0.4996356E+01 0.354E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.017338 1 .order -0.017454 -0.021352 -0.013556
(g-gl).g = 0.666E-01 g.g = 0.946E-01 gl.gl = 0.756E-01
g(Force) = 0.946E-01 g(Stress)= 0.000E+00 ortho = 0.123E-02
gamma = 0.88061
trial = 0.22304
opt step = 0.79080 (harmonic = 0.61088) maximal distance =0.06175966
next E = -207.771993 (d E = -0.03268)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.4057317E-01 (-0.1826098E+01)
number of electron 143.9999930 magnetization
augmentation part -0.5785115 magnetization
free energy = -0.207716080061E+03 energy without entropy= -0.207718153875E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 2) ---------------------------------------
eigenvalue-minimisations : 820
total energy-change (2. order) :-0.5290789E-01 (-0.5882556E-01)
number of electron 143.9999931 magnetization
augmentation part -0.5753819 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8694
0.8694
free energy = -0.207768987955E+03 energy without entropy= -0.207771056734E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 3) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) : 0.2573651E-02 (-0.1131464E-02)
number of electron 143.9999931 magnetization
augmentation part -0.5734381 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4422
1.0444 1.8399
free energy = -0.207766414305E+03 energy without entropy= -0.207768484472E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 4) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.2241689E-03 (-0.1158770E-02)
number of electron 143.9999931 magnetization
augmentation part -0.5796443 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3054
2.0472 0.9345 0.9345
free energy = -0.207766638474E+03 energy without entropy= -0.207768709853E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 5) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.6082026E-04 (-0.2834507E-03)
number of electron 143.9999931 magnetization
augmentation part -0.5789222 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3333
2.3914 0.8560 1.0429 1.0429
free energy = -0.207766699294E+03 energy without entropy= -0.207768768914E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 6) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.7925157E-04 (-0.9808772E-04)
number of electron 143.9999931 magnetization
augmentation part -0.5766021 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2533
2.3687 0.9296 0.9296 1.0192 1.0192
free energy = -0.207766778546E+03 energy without entropy= -0.207768848244E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 7) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.7342351E-06 (-0.6349225E-05)
number of electron 143.9999931 magnetization
augmentation part -0.5766021 magnetization
free energy = -0.207766777811E+03 energy without entropy= -0.207768847676E+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 -88.6494 2 -88.6953 3 -88.6621 4 -88.7061 5 -88.3855
6 -88.3669 7 -88.5568 8 -88.6074 9 -88.5765 10 -89.0398
11 -88.7089 12 -89.0574 13 -88.6366 14 -88.6332 15 -88.6611
16 -88.6744 17 -89.1498 18 -89.1569 19 -88.6769 20 -88.5778
21 -89.0523 22 -88.7104 23 -89.0542 24 -75.9964 25 -75.9831
26 -75.9037 27 -75.9146 28 -75.9091 29 -75.9104 30 -76.8315
31 -32.9041 32 -39.1297 33 -39.1523 34 -39.1626 35 -39.1283
36 -40.1618 37 -40.8184 38 -40.2051
E-fermi : 0.5414 XC(G=0): -5.6134 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3535 2.00000
2 -20.6205 2.00000
3 -20.3156 2.00000
4 -20.2098 2.00000
5 -20.0797 2.00000
6 -20.0792 2.00000
7 -19.5713 2.00000
8 -11.2670 2.00000
9 -10.8013 2.00000
10 -10.2886 2.00000
11 -9.6987 2.00000
12 -9.3455 2.00000
13 -9.2581 2.00000
14 -9.2043 2.00000
15 -8.9744 2.00000
16 -8.8272 2.00000
17 -8.7435 2.00000
18 -8.5499 2.00000
19 -8.1777 2.00000
20 -8.0500 2.00000
21 -8.0414 2.00000
22 -7.8518 2.00000
23 -7.5330 2.00000
24 -7.2063 2.00000
25 -7.0674 2.00000
26 -6.8028 2.00000
27 -6.5116 2.00000
28 -6.3180 2.00000
29 -6.2533 2.00000
30 -5.9261 2.00000
31 -5.6660 2.00000
32 -5.5552 2.00000
33 -5.3607 2.00000
34 -5.2495 2.00000
35 -5.0054 2.00000
36 -4.7912 2.00000
37 -4.5989 2.00000
38 -4.5034 2.00000
39 -4.3655 2.00000
40 -3.9300 2.00000
41 -3.9259 2.00000
42 -3.9176 2.00000
43 -3.8828 2.00000
44 -3.6736 2.00000
45 -3.6135 2.00000
46 -3.5191 2.00000
47 -3.4936 2.00000
48 -3.4842 2.00000
49 -3.3752 2.00000
50 -3.2242 2.00000
51 -3.0039 2.00000
52 -2.9620 2.00000
53 -2.8903 2.00000
54 -2.6403 2.00000
55 -2.5038 2.00000
56 -2.4384 2.00000
57 -2.2196 2.00000
58 -2.1348 2.00000
59 -2.0890 2.00000
60 -1.9952 2.00000
61 -1.6470 2.00000
62 -1.5723 2.00000
63 -1.4520 2.00000
64 -1.3943 2.00000
65 -1.2015 2.00000
66 -1.1512 2.00000
67 -0.8404 2.00000
68 -0.5542 2.00000
69 -0.4347 2.00000
70 -0.3662 2.00000
71 0.0190 2.00138
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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 54.17790 54.17790 54.17790
Ewald 13156.70269-15849.83423 13075.27862 60.91684 60.15658 -95.02110
Hartree 14592.95598-13346.79596 14453.43972 0.40680 20.09181 -16.70679
E(xc) -533.47067 -534.55825 -532.82542 0.28304 0.07673 -0.23617
Local -29538.39727 27365.37777-29320.53149 -49.49144 -70.90623 97.58942
n-local 695.51794 693.12741 686.83736 1.87945 0.31206 -4.24573
augment -88.08869 -83.44907 -85.41381 -0.87092 -0.42911 1.19970
Kinetic 1662.31652 1696.13112 1662.48984 -15.71519 -9.58240 18.34620
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.7143970 -5.8233039 -6.5472824 -2.5914272 -0.2805661 0.9255260
in kB 2.6119085 -8.8718874 -9.9748789 -3.9480767 -0.4274465 1.4100522
external PRESSURE = -5.4116192 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)
-----------------------------------------------------------------------------------
1.24117 6.26228 1.96491 0.068149 -0.076363 -0.029829
1.28540 8.21104 0.63246 0.021038 0.026445 0.102259
3.14920 6.27343 3.36798 0.066338 -0.127338 -0.017807
3.19851 8.23133 4.68473 0.030078 -0.006666 0.016116
1.40466 14.18243 1.54008 -0.127746 0.159330 0.222825
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1.42187 12.00561 0.69853 -0.160582 -0.007613 -0.144037
3.28023 12.12101 4.71795 0.068861 -0.062640 -0.035577
1.32531 10.11807 2.03377 -0.115484 -0.166932 0.154396
1.25148 4.25689 0.65896 0.007368 0.109256 -0.135658
3.26749 10.17909 3.33988 0.075483 0.026686 -0.052863
3.16596 4.26352 4.68342 0.019922 0.124746 0.125223
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6.99843 6.26764 3.36993 0.006933 -0.068544 -0.044356
7.02535 8.20595 4.70642 -0.007544 0.157119 -0.076993
0.18623 14.13270 3.57425 0.189887 0.029971 -0.129218
5.24435 12.08063 0.62077 -0.127947 0.083716 0.253137
7.18690 12.15008 4.70902 -0.032065 -0.109495 -0.109592
5.16269 10.10124 1.92592 0.072254 0.022908 0.129974
5.08309 4.24432 0.65793 -0.002550 0.126535 -0.057680
7.04754 10.16537 3.36352 -0.028983 0.052099 0.010095
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7.11682 15.58499 3.98086 -0.565261 -0.082748 0.012203
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3.24135 2.96099 3.60872 -0.195044 -0.032541 -0.212661
5.15196 2.92954 1.71849 -0.123181 -0.101193 0.167185
7.06200 2.96824 3.60622 -0.131312 -0.118945 -0.268342
3.84402 16.03239 1.81549 -0.740506 -0.523416 -0.170743
2.97564 15.13767 2.35840 0.281407 0.327304 -0.280233
0.55574 2.88741 2.39397 0.174782 0.016328 -0.168616
2.47334 2.89388 2.95108 0.174661 -0.002265 0.135165
4.38723 2.84893 2.37691 0.174863 0.072908 -0.145179
6.29978 2.88116 2.94179 0.183551 0.066025 0.191663
6.20245 15.56345 4.33297 0.393046 -0.102279 0.006282
4.52729 16.34609 2.41552 0.480290 0.269085 0.358394
4.63859 13.17697 2.51127 -0.416646 -0.044292 0.361422
-----------------------------------------------------------------------------------
total drift: -0.021537 0.027923 0.054435
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -207.7667778114 eV
energy without entropy= -207.7688476763 energy(sigma->0) = -207.76746777
d Force = 0.9591020E-02[-0.153E-01, 0.345E-01] d Energy = 0.1012402E-01-0.533E-03
d Force = 0.1300194E+02[ 0.132E+02, 0.128E+02] d Ewald = 0.1300270E+02-0.767E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.2495407E-02 (-0.1719362E+00)
number of electron 143.9999928 magnetization
augmentation part -0.5764715 magnetization
free energy = -0.207764283139E+03 energy without entropy= -0.207766355240E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 2) ---------------------------------------
eigenvalue-minimisations : 820
total energy-change (2. order) :-0.4908476E-02 (-0.5455406E-02)
number of electron 143.9999928 magnetization
augmentation part -0.5770777 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8675
0.8675
free energy = -0.207769191615E+03 energy without entropy= -0.207771264782E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 3) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) : 0.2374205E-03 (-0.1037056E-03)
number of electron 143.9999928 magnetization
augmentation part -0.5775553 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4649
1.0605 1.8693
free energy = -0.207768954194E+03 energy without entropy= -0.207771027608E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 4) ---------------------------------------
eigenvalue-minimisations : 844
total energy-change (2. order) :-0.5880542E-04 (-0.1396507E-03)
number of electron 143.9999928 magnetization
augmentation part -0.5773871 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2738
2.0439 0.8888 0.8888
free energy = -0.207769012999E+03 energy without entropy= -0.207771086089E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 5) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.2155430E-05 (-0.2870430E-04)
number of electron 143.9999928 magnetization
augmentation part -0.5773922 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4019
2.4641 1.1500 1.1500 0.8435
free energy = -0.207769015155E+03 energy without entropy= -0.207771088386E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 6) ---------------------------------------
eigenvalue-minimisations : 868
total energy-change (2. order) :-0.7948189E-05 (-0.2565464E-04)
number of electron 143.9999928 magnetization
augmentation part -0.5774401 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2237
2.3945 1.0161 1.0161 0.8460 0.8460
free energy = -0.207769023103E+03 energy without entropy= -0.207771096562E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 7) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) : 0.2554092E-05 (-0.2670237E-05)
number of electron 143.9999928 magnetization
augmentation part -0.5774401 magnetization
free energy = -0.207769020549E+03 energy without entropy= -0.207771093920E+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 -88.6521 2 -88.6967 3 -88.6640 4 -88.7072 5 -88.3865
6 -88.3663 7 -88.5578 8 -88.6034 9 -88.5767 10 -89.0428
11 -88.7096 12 -89.0603 13 -88.6392 14 -88.6348 15 -88.6637
16 -88.6757 17 -89.1498 18 -89.1553 19 -88.6797 20 -88.5787
21 -89.0545 22 -88.7112 23 -89.0576 24 -75.9998 25 -75.9884
26 -75.8925 27 -75.9067 28 -75.8977 29 -75.9002 30 -76.8342
31 -32.9028 32 -39.1476 33 -39.1714 34 -39.1741 35 -39.1502
36 -40.1992 37 -40.7645 38 -40.1572
E-fermi : 0.5393 XC(G=0): -5.6097 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3388 2.00000
2 -20.6202 2.00000
3 -20.3016 2.00000
4 -20.2242 2.00000
5 -20.0795 2.00000
6 -20.0764 2.00000
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69 -0.4360 2.00000
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72 0.3718 1.99797
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92 3.6535 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.3386 2.00000
2 -20.4607 2.00000
3 -20.4585 2.00000
4 -20.3012 2.00000
5 -20.2243 2.00000
6 -19.7177 2.00000
7 -19.7059 2.00000
8 -10.9052 2.00000
9 -10.6808 2.00000
10 -10.5099 2.00000
11 -10.0281 2.00000
12 -9.8915 2.00000
13 -9.4769 2.00000
14 -9.3255 2.00000
15 -9.0933 2.00000
16 -8.6200 2.00000
17 -8.4620 2.00000
18 -8.3004 2.00000
19 -8.2665 2.00000
20 -8.0959 2.00000
21 -7.7987 2.00000
22 -7.4293 2.00000
23 -7.3846 2.00000
24 -7.2416 2.00000
25 -7.1163 2.00000
26 -6.7217 2.00000
27 -6.4186 2.00000
28 -6.4148 2.00000
29 -6.3634 2.00000
30 -6.0082 2.00000
31 -5.8297 2.00000
32 -5.4975 2.00000
33 -5.2065 2.00000
34 -5.0791 2.00000
35 -4.6610 2.00000
36 -4.5588 2.00000
37 -4.3071 2.00000
38 -4.2978 2.00000
39 -4.2715 2.00000
40 -4.1138 2.00000
41 -3.9625 2.00000
42 -3.8093 2.00000
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44 -3.7693 2.00000
45 -3.7097 2.00000
46 -3.6311 2.00000
47 -3.5348 2.00000
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49 -3.2865 2.00000
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51 -2.9704 2.00000
52 -2.8824 2.00000
53 -2.7634 2.00000
54 -2.7350 2.00000
55 -2.6221 2.00000
56 -2.5492 2.00000
57 -2.3701 2.00000
58 -2.2288 2.00000
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60 -2.0464 2.00000
61 -2.0334 2.00000
62 -1.9191 2.00000
63 -1.7769 2.00000
64 -1.6782 2.00000
65 -1.4405 2.00000
66 -1.2136 2.00000
67 -1.1983 2.00000
68 -1.1201 2.00000
69 -1.0832 2.00000
70 -0.7200 2.00000
71 -0.4776 2.00000
72 -0.3605 2.00000
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76 1.8743 -0.00000
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k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.3384 2.00000
2 -20.5895 2.00000
3 -20.2982 2.00000
4 -20.2249 2.00000
5 -20.0776 2.00000
6 -20.0745 2.00000
7 -19.6105 2.00000
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14 -9.2164 2.00000
15 -9.1485 2.00000
16 -9.1270 2.00000
17 -8.9367 2.00000
18 -8.7993 2.00000
19 -8.5090 2.00000
20 -8.2764 2.00000
21 -8.2276 2.00000
22 -7.9282 2.00000
23 -7.6340 2.00000
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25 -7.1553 2.00000
26 -6.9074 2.00000
27 -6.5087 2.00000
28 -6.3450 2.00000
29 -6.1091 2.00000
30 -5.7922 2.00000
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51 -2.7786 2.00000
52 -2.6719 2.00000
53 -2.6455 2.00000
54 -2.5052 2.00000
55 -2.3151 2.00000
56 -2.0970 2.00000
57 -1.9010 2.00000
58 -1.7524 2.00000
59 -1.6828 2.00000
60 -1.6342 2.00000
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62 -1.3090 2.00000
63 -1.2091 2.00000
64 -1.0722 2.00000
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66 -0.8170 2.00000
67 -0.6994 2.00000
68 -0.6296 2.00000
69 -0.5620 2.00000
70 -0.3334 2.00000
71 -0.1966 2.00000
72 -0.0992 2.00006
73 1.5605 -0.00000
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75 2.1025 -0.00000
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78 2.3530 -0.00000
79 2.4725 -0.00000
80 2.4993 -0.00000
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k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.3381 2.00000
2 -20.4369 2.00000
3 -20.4349 2.00000
4 -20.2977 2.00000
5 -20.2249 2.00000
6 -19.7451 2.00000
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28 -5.9520 2.00000
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91 4.1461 -0.00000
92 4.2111 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.052 26.585 0.001 0.000 -0.000 0.002 0.001 -0.001
26.585 37.100 0.001 0.001 -0.000 0.002 0.001 -0.001
0.001 0.001 4.274 -0.000 -0.000 7.970 -0.001 -0.000
0.000 0.001 -0.000 4.274 0.000 -0.001 7.970 0.000
-0.000 -0.000 -0.000 0.000 4.274 -0.000 0.000 7.969
0.002 0.002 7.970 -0.001 -0.000 14.870 -0.001 -0.000
0.001 0.001 -0.001 7.970 0.000 -0.001 14.870 0.000
-0.001 -0.001 -0.000 0.000 7.969 -0.000 0.000 14.869
total augmentation occupancy for first ion, spin component: 1
5.553 -2.076 0.019 0.058 0.015 -0.006 -0.018 -0.005
-2.076 0.890 -0.020 -0.047 -0.012 0.005 0.012 0.003
0.019 -0.020 2.968 -0.006 0.011 -0.665 0.004 -0.004
0.058 -0.047 -0.006 2.898 -0.013 0.004 -0.650 0.004
0.015 -0.012 0.011 -0.013 2.905 -0.004 0.004 -0.644
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-0.005 0.003 -0.004 0.004 -0.644 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 54.17790 54.17790 54.17790
Ewald 13161.52340-15853.91270 13078.57853 60.22925 60.44598 -94.10688
Hartree 14597.03720-13350.13980 14456.46981 -0.01734 20.36164 -16.82431
E(xc) -533.47426 -534.56524 -532.83462 0.27894 0.07444 -0.23153
Local -29546.98310 27372.63014-29327.00598 -48.59830 -71.61719 97.16024
n-local 695.42514 693.14746 686.87866 1.93492 0.35925 -4.20873
augment -88.10587 -83.45721 -85.41694 -0.85954 -0.42787 1.17286
Kinetic 1662.23759 1696.20198 1662.56466 -15.58293 -9.48245 17.91371
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.8380032 -5.9174754 -6.5879790 -2.6149955 -0.2861971 0.8753657
in kB 2.8002243 -9.0153589 -10.0368808 -3.9839833 -0.4360254 1.3336322
external PRESSURE = -5.4173384 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
-----------------------------------------------------------------------------------------------
0.264E+00 0.916E+02 0.377E+01 -.191E+00 -.919E+02 -.389E+01 -.953E-02 0.218E+00 0.967E-01 -.112E-03 -.209E-03 -.486E-04
-.239E+00 0.887E+01 -.567E+00 0.146E+00 -.889E+01 0.352E+00 0.119E+00 0.488E-01 0.319E+00 -.273E-03 0.585E-03 -.503E-04
0.706E+00 0.913E+02 -.370E+01 -.673E+00 -.916E+02 0.375E+01 0.292E-01 0.172E+00 -.683E-01 0.994E-04 -.126E-03 0.599E-04
0.126E+01 0.766E+01 0.167E+01 -.111E+01 -.778E+01 -.129E+01 -.118E+00 0.110E+00 -.372E+00 0.788E-04 0.486E-03 -.445E-04
0.297E+02 -.313E+03 0.324E+02 -.285E+02 0.315E+03 -.305E+02 -.131E+01 -.158E+01 -.169E+01 0.451E-03 -.151E-02 -.789E-04
-.168E+02 -.320E+03 -.399E+02 0.155E+02 0.322E+03 0.379E+02 0.127E+01 -.202E+01 0.206E+01 0.107E-02 -.102E-02 -.778E-04
0.320E+01 -.168E+03 -.788E+01 -.288E+01 0.168E+03 0.720E+01 -.480E+00 -.500E-01 0.532E+00 0.113E-03 0.407E-03 -.169E-03
-.396E+01 -.179E+03 0.117E+02 0.371E+01 0.179E+03 -.978E+01 0.318E+00 0.101E+00 -.198E+01 -.160E-03 0.460E-03 -.460E-04
0.147E+01 -.759E+02 -.161E+01 -.136E+01 0.767E+02 0.131E+01 -.229E+00 -.981E+00 0.441E+00 -.392E-03 0.336E-03 0.187E-03
0.182E+01 0.187E+03 0.507E+02 -.184E+01 -.186E+03 -.524E+02 0.271E-01 -.129E+01 0.163E+01 -.163E-03 -.916E-03 0.532E-03
0.118E+01 -.813E+02 -.330E+01 -.149E+01 0.809E+02 0.282E+01 0.378E+00 0.425E+00 0.427E+00 0.643E-05 0.429E-03 0.159E-03
0.248E+01 0.186E+03 -.504E+02 -.254E+01 -.185E+03 0.522E+02 0.727E-01 -.115E+01 -.173E+01 0.783E-05 -.780E-03 -.414E-03
0.513E+00 0.937E+02 0.264E+01 -.536E+00 -.939E+02 -.293E+01 0.211E-02 0.164E+00 0.280E+00 -.697E-05 -.175E-03 0.104E-03
0.480E+00 0.147E+02 -.599E+00 -.376E+00 -.144E+02 0.339E+00 -.586E-01 -.312E+00 0.333E+00 0.104E-03 0.743E-03 -.596E-04
-.409E-02 0.911E+02 -.316E+01 0.158E-01 -.913E+02 0.334E+01 0.421E-02 0.204E+00 -.226E+00 -.251E-03 0.425E-04 -.320E-04
-.116E+01 0.850E+01 0.156E+01 0.970E+00 -.851E+01 -.120E+01 0.185E+00 0.147E+00 -.431E+00 -.252E-03 0.705E-03 -.907E-04
-.133E+02 -.242E+03 0.182E+02 0.167E+02 0.241E+03 -.183E+02 -.324E+01 0.145E+01 0.147E-01 0.224E-02 -.518E-02 -.116E-02
-.193E+01 -.134E+03 0.605E+02 0.152E+01 0.132E+03 -.607E+02 0.273E+00 0.203E+01 0.473E+00 -.475E-04 0.338E-03 0.119E-03
0.139E+01 -.179E+03 0.602E+01 -.104E+01 0.179E+03 -.476E+01 -.388E+00 -.229E+00 -.133E+01 0.262E-04 -.273E-03 -.501E-03
-.384E+00 -.655E+02 -.628E+00 0.439E+00 0.662E+02 0.225E+00 0.136E-01 -.629E+00 0.536E+00 0.234E-03 0.229E-03 -.527E-04
0.230E+01 0.188E+03 0.503E+02 -.237E+01 -.187E+03 -.519E+02 0.620E-01 -.140E+01 0.163E+01 0.281E-04 -.143E-02 0.934E-03
-.116E+01 -.809E+02 -.411E+01 0.141E+01 0.803E+02 0.345E+01 -.260E+00 0.655E+00 0.671E+00 -.149E-03 0.492E-03 -.402E-05
0.186E+01 0.186E+03 -.510E+02 -.186E+01 -.185E+03 0.527E+02 -.141E-01 -.123E+01 -.165E+01 -.884E-04 -.145E-02 -.782E-03
-.471E+02 -.428E+03 0.127E+01 0.734E+02 0.454E+03 -.910E+01 -.260E+02 -.259E+02 0.738E+01 -.393E-03 0.678E-04 -.965E-02
-.845E+01 -.635E+03 -.157E+02 0.329E+02 0.663E+03 0.999E+01 -.250E+02 -.278E+02 0.570E+01 0.175E-01 0.155E-02 0.583E-02
-.251E+02 0.614E+03 0.510E+02 0.477E+02 -.635E+03 -.574E+02 -.227E+02 0.214E+02 0.654E+01 -.377E-02 -.259E-02 0.581E-02
-.248E+02 0.610E+03 -.507E+02 0.479E+02 -.631E+03 0.569E+02 -.232E+02 0.210E+02 -.627E+01 -.291E-02 -.143E-02 -.431E-02
-.247E+02 0.616E+03 0.517E+02 0.476E+02 -.637E+03 -.582E+02 -.230E+02 0.209E+02 0.662E+01 -.252E-02 -.155E-02 0.393E-02
-.248E+02 0.609E+03 -.510E+02 0.474E+02 -.629E+03 0.572E+02 -.226E+02 0.205E+02 -.633E+01 -.196E-02 -.858E-03 -.600E-02
-.261E+02 -.643E+03 0.784E+02 0.207E+02 0.654E+03 -.119E+03 0.485E+01 -.115E+02 0.405E+02 0.609E-02 -.930E-02 0.297E-02
0.595E+02 -.222E+03 -.344E+02 -.614E+02 0.219E+03 0.359E+02 0.213E+01 0.303E+01 -.182E+01 0.292E-02 -.988E-04 -.314E-03
0.398E+02 0.105E+03 -.308E+02 -.448E+02 -.106E+03 0.352E+02 0.510E+01 0.640E+00 -.459E+01 0.379E-03 -.391E-04 -.244E-03
0.408E+02 0.105E+03 0.302E+02 -.459E+02 -.106E+03 -.346E+02 0.517E+01 0.672E+00 0.456E+01 0.362E-03 -.180E-04 0.287E-03
0.408E+02 0.108E+03 -.304E+02 -.459E+02 -.108E+03 0.349E+02 0.516E+01 0.763E+00 -.459E+01 0.963E-03 0.495E-04 -.716E-03
0.399E+02 0.106E+03 0.302E+02 -.449E+02 -.107E+03 -.346E+02 0.509E+01 0.800E+00 0.457E+01 0.752E-03 0.423E-04 0.471E-03
0.753E+02 -.978E+02 -.319E+02 -.826E+02 0.978E+02 0.348E+02 0.756E+01 -.131E+00 -.281E+01 -.479E-02 -.288E-03 0.180E-02
-.617E+02 -.130E+03 -.480E+02 0.682E+02 0.133E+03 0.534E+02 -.619E+01 -.286E+01 -.513E+01 -.784E-03 -.866E-03 -.752E-03
0.484E+02 -.513E+02 -.604E+02 -.540E+02 0.504E+02 0.667E+02 0.534E+01 0.888E+00 -.605E+01 -.248E-03 0.134E-03 -.177E-04
-----------------------------------------------------------------------------------------------
0.112E+03 -.173E+02 -.381E+02 -.568E-13 -.504E-12 -.284E-13 -.112E+03 0.173E+02 0.382E+02 0.142E-01 -.230E-01 -.243E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.23961 6.26145 1.96469 0.063747 -0.067411 -0.024227
1.28183 8.21087 0.63193 0.026039 0.025439 0.102918
3.14816 6.27255 3.36851 0.062806 -0.119229 -0.022794
3.19601 8.23109 4.68484 0.029776 -0.009715 0.015217
1.40701 14.18310 1.53881 -0.115845 0.167857 0.233762
2.47876 14.26564 4.10040 -0.025737 -0.010384 0.019331
1.41827 12.00672 0.69862 -0.157846 -0.032402 -0.150766
3.27768 12.11711 4.71774 0.073658 -0.061791 -0.029313
1.32109 10.11757 2.03394 -0.109694 -0.162508 0.136122
1.25093 4.25700 0.65813 0.006590 0.071574 -0.087862
3.26479 10.17688 3.33781 0.065021 0.032863 -0.047649
3.16568 4.26391 4.68485 0.016454 0.092416 0.081605
5.07406 6.23417 1.98526 -0.020206 -0.052913 -0.002898
5.10178 8.15469 0.62607 0.045973 -0.022599 0.072026
6.99593 6.26845 3.37021 0.016063 -0.074807 -0.051338
7.02172 8.20702 4.70605 -0.005859 0.144134 -0.067027
0.18850 14.13288 3.57342 0.206211 0.063460 -0.137718
5.24369 12.08041 0.61886 -0.134060 0.065908 0.218932
7.18498 12.15041 4.70341 -0.035814 -0.113019 -0.068597
5.16038 10.10220 1.92469 0.068959 0.023479 0.131632
5.08234 4.24544 0.65778 -0.000936 0.087591 -0.026078
7.04337 10.16356 3.36250 -0.014797 0.068251 0.008537
6.99984 4.26783 4.68425 -0.013280 0.044543 0.081737
5.29035 13.29882 1.80127 0.299823 0.010508 -0.458461
7.12924 15.58963 3.98505 -0.473300 -0.097877 -0.030344
1.31642 2.95063 1.72897 -0.080452 -0.013986 0.140783
3.24029 2.96112 3.60770 -0.121948 0.006581 -0.110589
5.15058 2.92975 1.71950 -0.066109 -0.059487 0.083491
7.06123 2.96921 3.60467 -0.061224 -0.063854 -0.151731
3.84715 16.02811 1.81959 -0.546688 -0.421764 -0.036210
2.97969 15.13459 2.36348 0.244937 0.297059 -0.294727
0.55624 2.88895 2.39319 0.101253 0.005584 -0.105905
2.47389 2.89472 2.95254 0.105021 -0.010766 0.077377
4.38815 2.85103 2.37735 0.114147 0.062025 -0.099844
6.30057 2.88413 2.94309 0.109596 0.050064 0.127292
6.21072 15.57621 4.31933 0.293609 -0.107577 0.051005
4.53676 16.33766 2.42186 0.314606 0.201884 0.208053
4.64101 13.16999 2.51525 -0.280497 -0.019131 0.214259
-----------------------------------------------------------------------------------
total drift: -0.014511 0.026698 0.054930
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -207.7690205490 eV
energy without entropy= -207.7710939198 energy(sigma->0) = -207.76971167
d Force = 0.2262565E-02[-0.189E-03, 0.471E-02] d Energy = 0.2242738E-02 0.198E-04
d Force =-0.4042085E+01[-0.402E+01,-0.406E+01] d Ewald =-0.4042119E+01 0.339E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.7772208E-02 (-0.4229176E+00)
number of electron 143.9999933 magnetization
augmentation part -0.5775791 magnetization
free energy = -0.207776795311E+03 energy without entropy= -0.207778869434E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 2) ---------------------------------------
eigenvalue-minimisations : 820
total energy-change (2. order) :-0.1221315E-01 (-0.1380586E-01)
number of electron 143.9999933 magnetization
augmentation part -0.5755485 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8618
0.8618
free energy = -0.207789008465E+03 energy without entropy= -0.207791078480E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 3) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.5578003E-03 (-0.2726882E-03)
number of electron 143.9999933 magnetization
augmentation part -0.5749558 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4466
1.1172 1.7761
free energy = -0.207788450665E+03 energy without entropy= -0.207790520052E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 4) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.7434080E-04 (-0.2530231E-03)
number of electron 143.9999933 magnetization
augmentation part -0.5765505 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2909
2.1324 0.9964 0.7440
free energy = -0.207788376324E+03 energy without entropy= -0.207790445688E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 5) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.5939032E-04 (-0.8099826E-04)
number of electron 143.9999933 magnetization
augmentation part -0.5765397 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2948
2.3623 0.8873 0.9647 0.9647
free energy = -0.207788435714E+03 energy without entropy= -0.207790504307E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 6) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) : 0.1209490E-04 (-0.2584242E-04)
number of electron 143.9999933 magnetization
augmentation part -0.5760283 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2161
2.3441 1.0174 1.0174 0.8507 0.8507
free energy = -0.207788423619E+03 energy without entropy= -0.207790491987E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 7) ---------------------------------------
eigenvalue-minimisations : 716
total energy-change (2. order) :-0.2851089E-05 (-0.5430188E-05)
number of electron 143.9999933 magnetization
augmentation part -0.5760283 magnetization
free energy = -0.207788426470E+03 energy without entropy= -0.207790494712E+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 -88.6436 2 -88.6887 3 -88.6573 4 -88.7003 5 -88.3793
6 -88.3625 7 -88.5520 8 -88.6022 9 -88.5703 10 -89.0347
11 -88.7033 12 -89.0522 13 -88.6313 14 -88.6276 15 -88.6561
16 -88.6685 17 -89.1451 18 -89.1479 19 -88.6675 20 -88.5709
21 -89.0477 22 -88.7020 23 -89.0500 24 -76.0059 25 -75.9754
26 -75.8905 27 -75.9004 28 -75.8978 29 -75.8988 30 -76.8825
31 -32.9037 32 -39.1348 33 -39.1568 34 -39.1690 35 -39.1357
36 -40.2236 37 -40.7596 38 -40.1244
E-fermi : 0.5469 XC(G=0): -5.6133 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3971 2.00000
2 -20.6133 2.00000
3 -20.3000 2.00000
4 -20.2257 2.00000
5 -20.0721 2.00000
6 -20.0713 2.00000
7 -19.5626 2.00000
8 -11.2603 2.00000
9 -10.7970 2.00000
10 -10.2881 2.00000
11 -9.7044 2.00000
12 -9.3683 2.00000
13 -9.2516 2.00000
14 -9.2021 2.00000
15 -8.9677 2.00000
16 -8.8227 2.00000
17 -8.7412 2.00000
18 -8.5488 2.00000
19 -8.1707 2.00000
20 -8.0490 2.00000
21 -8.0401 2.00000
22 -7.8469 2.00000
23 -7.5283 2.00000
24 -7.2007 2.00000
25 -7.0574 2.00000
26 -6.7954 2.00000
27 -6.5049 2.00000
28 -6.3115 2.00000
29 -6.2460 2.00000
30 -5.9203 2.00000
31 -5.6676 2.00000
32 -5.5561 2.00000
33 -5.3602 2.00000
34 -5.2533 2.00000
35 -4.9990 2.00000
36 -4.7950 2.00000
37 -4.6327 2.00000
38 -4.4965 2.00000
39 -4.3813 2.00000
40 -3.9314 2.00000
41 -3.9175 2.00000
42 -3.9147 2.00000
43 -3.8797 2.00000
44 -3.6714 2.00000
45 -3.6021 2.00000
46 -3.5135 2.00000
47 -3.4843 2.00000
48 -3.4780 2.00000
49 -3.3727 2.00000
50 -3.2179 2.00000
51 -2.9971 2.00000
52 -2.9552 2.00000
53 -2.8825 2.00000
54 -2.6334 2.00000
55 -2.4990 2.00000
56 -2.4323 2.00000
57 -2.2139 2.00000
58 -2.1278 2.00000
59 -2.0830 2.00000
60 -1.9897 2.00000
61 -1.6418 2.00000
62 -1.5630 2.00000
63 -1.4468 2.00000
64 -1.3894 2.00000
65 -1.1968 2.00000
66 -1.1449 2.00000
67 -0.8328 2.00000
68 -0.5470 2.00000
69 -0.4294 2.00000
70 -0.3580 2.00000
71 0.0237 2.00136
72 0.3794 1.99805
73 1.3984 -0.00000
74 1.4490 -0.00000
75 1.5689 -0.00000
76 1.7263 -0.00000
77 1.8680 -0.00000
78 1.8917 -0.00000
79 1.9922 -0.00000
80 2.0599 -0.00000
81 2.2401 -0.00000
82 2.4684 -0.00000
83 2.6541 -0.00000
84 2.7676 -0.00000
85 2.9653 -0.00000
86 3.1935 -0.00000
87 3.2511 -0.00000
88 3.3140 -0.00000
89 3.3526 -0.00000
90 3.4437 -0.00000
91 3.5177 -0.00000
92 3.6565 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.3969 2.00000
2 -20.4543 2.00000
3 -20.4514 2.00000
4 -20.2996 2.00000
5 -20.2258 2.00000
6 -19.7116 2.00000
7 -19.7008 2.00000
8 -10.9009 2.00000
9 -10.6696 2.00000
10 -10.5065 2.00000
11 -10.0203 2.00000
12 -9.8953 2.00000
13 -9.5183 2.00000
14 -9.3194 2.00000
15 -9.0958 2.00000
16 -8.6174 2.00000
17 -8.4631 2.00000
18 -8.2962 2.00000
19 -8.2598 2.00000
20 -8.0913 2.00000
21 -7.8038 2.00000
22 -7.4200 2.00000
23 -7.3730 2.00000
24 -7.2349 2.00000
25 -7.1134 2.00000
26 -6.7108 2.00000
27 -6.4109 2.00000
28 -6.4084 2.00000
29 -6.3556 2.00000
30 -6.0047 2.00000
31 -5.8225 2.00000
32 -5.5074 2.00000
33 -5.2054 2.00000
34 -5.0870 2.00000
35 -4.6719 2.00000
36 -4.5918 2.00000
37 -4.3037 2.00000
38 -4.2951 2.00000
39 -4.2704 2.00000
40 -4.1089 2.00000
41 -3.9550 2.00000
42 -3.8094 2.00000
43 -3.7888 2.00000
44 -3.7651 2.00000
45 -3.7148 2.00000
46 -3.6280 2.00000
47 -3.5282 2.00000
48 -3.4157 2.00000
49 -3.2809 2.00000
50 -3.2267 2.00000
51 -2.9630 2.00000
52 -2.8761 2.00000
53 -2.7595 2.00000
54 -2.7327 2.00000
55 -2.6173 2.00000
56 -2.5430 2.00000
57 -2.3617 2.00000
58 -2.2251 2.00000
59 -2.0539 2.00000
60 -2.0384 2.00000
61 -2.0261 2.00000
62 -1.9144 2.00000
63 -1.7689 2.00000
64 -1.6716 2.00000
65 -1.4289 2.00000
66 -1.2038 2.00000
67 -1.1909 2.00000
68 -1.1103 2.00000
69 -1.0772 2.00000
70 -0.7101 2.00000
71 -0.4632 2.00000
72 -0.3594 2.00000
73 1.4019 -0.00000
74 1.5303 -0.00000
75 1.6807 -0.00000
76 1.8842 -0.00000
77 2.0842 -0.00000
78 2.2850 -0.00000
79 2.3673 -0.00000
80 2.7909 -0.00000
81 2.9059 -0.00000
82 2.9463 -0.00000
83 3.2099 -0.00000
84 3.3282 -0.00000
85 3.4326 -0.00000
86 3.4784 -0.00000
87 3.5929 -0.00000
88 3.6666 -0.00000
89 3.7435 -0.00000
90 3.8121 -0.00000
91 3.9798 -0.00000
92 4.2126 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.3968 2.00000
2 -20.5826 2.00000
3 -20.2964 2.00000
4 -20.2267 2.00000
5 -20.0702 2.00000
6 -20.0693 2.00000
7 -19.6052 2.00000
8 -10.8095 2.00000
9 -10.4301 2.00000
10 -10.0071 2.00000
11 -9.6897 2.00000
12 -9.4098 2.00000
13 -9.3131 2.00000
14 -9.2205 2.00000
15 -9.1422 2.00000
16 -9.1230 2.00000
17 -8.9332 2.00000
18 -8.7921 2.00000
19 -8.5058 2.00000
20 -8.2739 2.00000
21 -8.2266 2.00000
22 -7.9287 2.00000
23 -7.6273 2.00000
24 -7.2370 2.00000
25 -7.1452 2.00000
26 -6.9020 2.00000
27 -6.5009 2.00000
28 -6.3361 2.00000
29 -6.1036 2.00000
30 -5.7874 2.00000
31 -5.7508 2.00000
32 -5.7120 2.00000
33 -5.6578 2.00000
34 -5.3567 2.00000
35 -5.0428 2.00000
36 -4.9465 2.00000
37 -4.6718 2.00000
38 -4.5751 2.00000
39 -4.4681 2.00000
40 -4.4554 2.00000
41 -4.2356 2.00000
42 -4.1142 2.00000
43 -3.8820 2.00000
44 -3.7323 2.00000
45 -3.6663 2.00000
46 -3.5414 2.00000
47 -3.4566 2.00000
48 -3.3940 2.00000
49 -3.3588 2.00000
50 -3.0756 2.00000
51 -2.7748 2.00000
52 -2.6674 2.00000
53 -2.6400 2.00000
54 -2.4984 2.00000
55 -2.3088 2.00000
56 -2.0874 2.00000
57 -1.8930 2.00000
58 -1.7447 2.00000
59 -1.6739 2.00000
60 -1.6267 2.00000
61 -1.5697 2.00000
62 -1.2996 2.00000
63 -1.2023 2.00000
64 -1.0676 2.00000
65 -0.9609 2.00000
66 -0.8063 2.00000
67 -0.6916 2.00000
68 -0.6211 2.00000
69 -0.5544 2.00000
70 -0.3323 2.00000
71 -0.1868 2.00000
72 -0.0937 2.00006
73 1.5742 -0.00000
74 1.6203 -0.00000
75 2.1063 -0.00000
76 2.1985 -0.00000
77 2.2898 -0.00000
78 2.3611 -0.00000
79 2.4798 -0.00000
80 2.5071 -0.00000
81 2.6132 -0.00000
82 2.7201 -0.00000
83 2.7796 -0.00000
84 2.9678 -0.00000
85 3.1589 -0.00000
86 3.2881 -0.00000
87 3.3632 -0.00000
88 3.4259 -0.00000
89 3.5165 -0.00000
90 3.7909 -0.00000
91 3.8814 -0.00000
92 3.9502 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.3964 2.00000
2 -20.4304 2.00000
3 -20.4278 2.00000
4 -20.2960 2.00000
5 -20.2266 2.00000
6 -19.7391 2.00000
7 -19.7281 2.00000
8 -10.4886 2.00000
9 -10.2467 2.00000
10 -10.1348 2.00000
11 -9.7551 2.00000
12 -9.7189 2.00000
13 -9.4827 2.00000
14 -9.3385 2.00000
15 -9.1701 2.00000
16 -8.9604 2.00000
17 -8.9449 2.00000
18 -8.8933 2.00000
19 -8.8328 2.00000
20 -8.3703 2.00000
21 -8.3469 2.00000
22 -8.1318 2.00000
23 -7.6178 2.00000
24 -7.1565 2.00000
25 -7.1324 2.00000
26 -6.6721 2.00000
27 -6.2754 2.00000
28 -5.9465 2.00000
29 -5.7277 2.00000
30 -5.6558 2.00000
31 -5.4785 2.00000
32 -5.3325 2.00000
33 -5.3190 2.00000
34 -5.1031 2.00000
35 -4.9310 2.00000
36 -4.7908 2.00000
37 -4.5835 2.00000
38 -4.4413 2.00000
39 -4.3409 2.00000
40 -4.2039 2.00000
41 -4.0768 2.00000
42 -4.0358 2.00000
43 -4.0099 2.00000
44 -3.9264 2.00000
45 -3.8134 2.00000
46 -3.6718 2.00000
47 -3.4102 2.00000
48 -3.3347 2.00000
49 -3.3195 2.00000
50 -3.1632 2.00000
51 -3.1060 2.00000
52 -3.0305 2.00000
53 -2.8994 2.00000
54 -2.7160 2.00000
55 -2.6909 2.00000
56 -2.5338 2.00000
57 -2.3148 2.00000
58 -2.1347 2.00000
59 -2.0780 2.00000
60 -1.9366 2.00000
61 -1.7170 2.00000
62 -1.5533 2.00000
63 -1.5029 2.00000
64 -1.3837 2.00000
65 -1.2583 2.00000
66 -1.0369 2.00000
67 -0.9608 2.00000
68 -0.8669 2.00000
69 -0.6241 2.00000
70 -0.4955 2.00000
71 -0.2731 2.00000
72 -0.0445 2.00024
73 1.7373 -0.00000
74 2.1256 -0.00000
75 2.3887 -0.00000
76 2.5221 -0.00000
77 2.5738 -0.00000
78 2.6577 -0.00000
79 2.7623 -0.00000
80 2.8835 -0.00000
81 3.0194 -0.00000
82 3.0842 -0.00000
83 3.2858 -0.00000
84 3.3891 -0.00000
85 3.4821 -0.00000
86 3.6145 -0.00000
87 3.6931 -0.00000
88 3.8893 -0.00000
89 3.9753 -0.00000
90 4.0402 -0.00000
91 4.1523 -0.00000
92 4.2188 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.051 26.584 0.001 0.000 -0.000 0.002 0.001 -0.001
26.584 37.099 0.001 0.001 -0.000 0.002 0.001 -0.001
0.001 0.001 4.274 -0.000 -0.000 7.970 -0.001 -0.000
0.000 0.001 -0.000 4.274 0.000 -0.001 7.970 0.000
-0.000 -0.000 -0.000 0.000 4.274 -0.000 0.000 7.969
0.002 0.002 7.970 -0.001 -0.000 14.870 -0.001 -0.000
0.001 0.001 -0.001 7.970 0.000 -0.001 14.870 0.000
-0.001 -0.001 -0.000 0.000 7.969 -0.000 0.000 14.869
total augmentation occupancy for first ion, spin component: 1
5.561 -2.081 0.019 0.060 0.016 -0.006 -0.019 -0.006
-2.081 0.892 -0.020 -0.048 -0.012 0.005 0.012 0.003
0.019 -0.020 2.971 -0.007 0.012 -0.667 0.004 -0.005
0.060 -0.048 -0.007 2.901 -0.014 0.005 -0.651 0.004
0.016 -0.012 0.012 -0.014 2.910 -0.005 0.004 -0.645
-0.006 0.005 -0.667 0.005 -0.005 0.158 -0.002 0.001
-0.019 0.012 0.004 -0.651 0.004 -0.002 0.154 -0.001
-0.006 0.003 -0.005 0.004 -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 54.17790 54.17790 54.17790
Ewald 13158.85107-15850.66456 13074.80955 62.24992 59.99829 -96.31397
Hartree 14594.38005-13347.84582 14454.30163 0.73549 20.09548 -16.79403
E(xc) -533.48688 -534.56275 -532.83998 0.28636 0.07269 -0.24028
Local -29541.76943 27367.33981-29321.11286 -50.94971 -70.83137 98.51192
n-local 695.55098 692.91569 686.83670 1.87703 0.40564 -4.20380
augment -88.08629 -83.44029 -85.40522 -0.87146 -0.43422 1.21424
Kinetic 1662.35653 1696.19602 1662.58909 -15.76855 -9.65829 18.57362
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.9739209 -5.8839985 -6.6431889 -2.4409397 -0.3517851 0.7477027
in kB 3.0072970 -8.9643563 -10.1209938 -3.7188068 -0.5359497 1.1391358
external PRESSURE = -5.3593511 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
-----------------------------------------------------------------------------------------------
0.305E+00 0.916E+02 0.381E+01 -.232E+00 -.918E+02 -.393E+01 -.594E-02 0.205E+00 0.911E-01 0.292E-03 0.738E-03 0.738E-04
-.189E+00 0.885E+01 -.511E+00 0.980E-01 -.888E+01 0.293E+00 0.104E+00 0.477E-01 0.308E+00 0.356E-03 -.165E-03 0.306E-03
0.660E+00 0.912E+02 -.377E+01 -.630E+00 -.915E+02 0.381E+01 0.345E-01 0.187E+00 -.432E-01 -.145E-03 0.421E-03 -.303E-03
0.119E+01 0.762E+01 0.174E+01 -.104E+01 -.773E+01 -.134E+01 -.117E+00 0.108E+00 -.387E+00 -.214E-03 -.214E-03 0.109E-03
0.297E+02 -.313E+03 0.327E+02 -.285E+02 0.314E+03 -.308E+02 -.130E+01 -.166E+01 -.171E+01 -.558E-03 0.360E-02 0.168E-04
-.168E+02 -.320E+03 -.399E+02 0.155E+02 0.322E+03 0.379E+02 0.135E+01 -.204E+01 0.194E+01 -.129E-02 0.294E-02 0.834E-03
0.287E+01 -.168E+03 -.791E+01 -.260E+01 0.168E+03 0.721E+01 -.427E+00 0.960E-02 0.591E+00 -.878E-03 -.906E-03 -.186E-03
-.393E+01 -.180E+03 0.118E+02 0.369E+01 0.180E+03 -.981E+01 0.297E+00 0.133E+00 -.198E+01 -.332E-03 -.101E-02 -.708E-04
0.142E+01 -.758E+02 -.165E+01 -.130E+01 0.766E+02 0.135E+01 -.212E+00 -.959E+00 0.450E+00 0.752E-04 -.872E-03 -.894E-04
0.186E+01 0.187E+03 0.507E+02 -.189E+01 -.186E+03 -.525E+02 0.290E-01 -.127E+01 0.161E+01 0.296E-03 0.233E-03 0.124E-03
0.119E+01 -.814E+02 -.339E+01 -.148E+01 0.810E+02 0.289E+01 0.364E+00 0.424E+00 0.450E+00 -.185E-03 -.898E-03 -.852E-04
0.243E+01 0.186E+03 -.504E+02 -.249E+01 -.185E+03 0.522E+02 0.830E-01 -.114E+01 -.171E+01 -.768E-04 -.256E-03 -.522E-03
0.456E+00 0.937E+02 0.262E+01 -.481E+00 -.939E+02 -.291E+01 0.121E-01 0.155E+00 0.277E+00 -.159E-03 0.592E-03 -.415E-04
0.408E+00 0.147E+02 -.592E+00 -.311E+00 -.144E+02 0.323E+00 -.512E-01 -.267E+00 0.349E+00 -.184E-03 -.631E-03 0.114E-03
0.553E-01 0.910E+02 -.323E+01 -.401E-01 -.913E+02 0.340E+01 -.105E-01 0.230E+00 -.205E+00 0.349E-03 0.351E-03 -.242E-03
-.112E+01 0.854E+01 0.161E+01 0.930E+00 -.853E+01 -.124E+01 0.190E+00 0.132E+00 -.439E+00 0.439E-03 -.374E-04 0.610E-04
-.144E+02 -.243E+03 0.176E+02 0.178E+02 0.242E+03 -.177E+02 -.329E+01 0.149E+01 0.550E-01 -.171E-02 0.407E-02 0.648E-03
-.153E+01 -.133E+03 0.607E+02 0.114E+01 0.131E+03 -.609E+02 0.292E+00 0.195E+01 0.394E+00 0.621E-03 -.158E-02 -.141E-02
0.139E+01 -.179E+03 0.606E+01 -.101E+01 0.179E+03 -.480E+01 -.418E+00 -.189E+00 -.138E+01 0.703E-03 -.260E-03 0.394E-03
-.432E+00 -.652E+02 -.556E+00 0.475E+00 0.659E+02 0.166E+00 0.234E-01 -.662E+00 0.504E+00 -.854E-04 -.690E-03 0.324E-03
0.232E+01 0.188E+03 0.503E+02 -.239E+01 -.186E+03 -.519E+02 0.616E-01 -.140E+01 0.162E+01 -.119E-03 0.754E-03 -.349E-03
-.112E+01 -.809E+02 -.406E+01 0.136E+01 0.804E+02 0.342E+01 -.276E+00 0.614E+00 0.655E+00 0.541E-03 -.629E-03 0.211E-03
0.188E+01 0.186E+03 -.510E+02 -.188E+01 -.185E+03 0.528E+02 -.145E-01 -.122E+01 -.162E+01 0.154E-03 0.970E-03 0.462E-03
-.470E+02 -.428E+03 0.595E+00 0.735E+02 0.453E+03 -.793E+01 -.264E+02 -.256E+02 0.701E+01 0.977E-02 -.115E-02 -.330E-02
-.825E+01 -.635E+03 -.143E+02 0.323E+02 0.663E+03 0.734E+01 -.243E+02 -.281E+02 0.691E+01 -.377E-01 0.170E-03 -.346E-02
-.249E+02 0.613E+03 0.508E+02 0.475E+02 -.635E+03 -.572E+02 -.226E+02 0.214E+02 0.654E+01 0.307E-02 0.507E-04 -.289E-02
-.248E+02 0.610E+03 -.506E+02 0.478E+02 -.631E+03 0.568E+02 -.231E+02 0.210E+02 -.629E+01 0.116E-02 -.121E-02 0.167E-02
-.247E+02 0.616E+03 0.516E+02 0.476E+02 -.637E+03 -.580E+02 -.230E+02 0.209E+02 0.659E+01 0.178E-02 -.228E-02 -.153E-02
-.247E+02 0.609E+03 -.509E+02 0.472E+02 -.630E+03 0.570E+02 -.226E+02 0.205E+02 -.632E+01 0.801E-03 -.314E-02 0.226E-02
-.272E+02 -.643E+03 0.787E+02 0.224E+02 0.654E+03 -.119E+03 0.453E+01 -.114E+02 0.404E+02 -.313E-01 0.720E-02 -.110E-01
0.607E+02 -.221E+03 -.350E+02 -.628E+02 0.218E+03 0.367E+02 0.207E+01 0.294E+01 -.174E+01 -.234E-02 0.551E-02 -.211E-02
0.397E+02 0.105E+03 -.307E+02 -.447E+02 -.106E+03 0.351E+02 0.507E+01 0.655E+00 -.457E+01 0.167E-03 -.305E-03 -.145E-03
0.406E+02 0.105E+03 0.301E+02 -.457E+02 -.106E+03 -.346E+02 0.515E+01 0.677E+00 0.455E+01 0.392E-03 -.294E-03 0.285E-03
0.409E+02 0.108E+03 -.303E+02 -.459E+02 -.109E+03 0.348E+02 0.516E+01 0.771E+00 -.458E+01 -.700E-03 -.426E-03 0.552E-03
0.398E+02 0.107E+03 0.301E+02 -.447E+02 -.107E+03 -.345E+02 0.506E+01 0.807E+00 0.455E+01 -.482E-03 -.431E-03 -.344E-03
0.749E+02 -.968E+02 -.341E+02 -.823E+02 0.967E+02 0.372E+02 0.756E+01 -.392E-01 -.305E+01 0.396E-02 0.132E-02 -.163E-02
-.612E+02 -.130E+03 -.476E+02 0.675E+02 0.133E+03 0.528E+02 -.610E+01 -.292E+01 -.505E+01 0.778E-03 0.265E-02 0.125E-02
0.489E+02 -.521E+02 -.597E+02 -.544E+02 0.513E+02 0.657E+02 0.535E+01 0.803E+00 -.593E+01 -.126E-02 -.445E-03 0.148E-02
-----------------------------------------------------------------------------------------------
0.111E+03 -.173E+02 -.388E+02 0.426E-13 -.156E-12 0.142E-13 -.111E+03 0.173E+02 0.388E+02 -.540E-01 0.137E-01 -.186E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24231 6.26192 1.96475 0.067027 -0.074335 -0.028441
1.28685 8.21134 0.63363 0.014482 0.017363 0.088855
3.15015 6.27258 3.36758 0.064718 -0.114312 -0.006303
3.19964 8.23133 4.68484 0.032016 -0.006014 0.017118
1.40276 14.18382 1.54275 -0.115766 0.124433 0.183333
2.47522 14.26826 4.09530 0.026866 0.013076 -0.013402
1.42157 12.00492 0.69705 -0.150090 0.002773 -0.116004
3.28180 12.12173 4.71774 0.051744 -0.056533 -0.034297
1.32569 10.11668 2.03501 -0.098633 -0.138781 0.142802
1.25173 4.25754 0.65839 0.006972 0.083054 -0.107985
3.26903 10.18015 3.34012 0.065990 0.013916 -0.046469
3.16621 4.26427 4.68373 0.017825 0.095321 0.100420
5.07616 6.23324 1.98640 -0.012019 -0.055653 -0.014810
5.10573 8.15230 0.62598 0.046204 0.003815 0.079211
6.99942 6.26665 3.36935 0.005579 -0.056670 -0.034387
7.02651 8.20697 4.70590 -0.003670 0.140958 -0.071208
0.18744 14.13325 3.57321 0.126500 0.040192 -0.086272
5.24328 12.08134 0.62351 -0.098502 0.026721 0.174356
7.18721 12.14889 4.71026 -0.044169 -0.084010 -0.121911
5.16412 10.10114 1.92759 0.066129 0.016194 0.113088
5.08334 4.24478 0.65773 -0.002422 0.099192 -0.038666
7.04881 10.16664 3.36395 -0.033762 0.041206 0.014277
7.00099 4.26639 4.68301 -0.014304 0.057277 0.103617
5.29496 13.29912 1.80231 0.203289 0.029942 -0.328489
7.10809 15.58248 3.97916 -0.298228 -0.099387 -0.097347
1.31737 2.95118 1.72815 -0.108207 -0.035822 0.184917
3.24054 2.96101 3.60800 -0.144269 -0.009102 -0.147580
5.15180 2.92890 1.71895 -0.083027 -0.073453 0.102995
7.06168 2.96729 3.60529 -0.084642 -0.087286 -0.194733
3.83773 16.02979 1.81376 -0.230052 -0.155314 -0.065609
2.97662 15.14156 2.35387 0.030454 0.072168 -0.099711
0.55654 2.88694 2.39323 0.130975 0.015476 -0.133588
2.47416 2.89350 2.95133 0.128452 -0.002025 0.101272
4.38801 2.84881 2.37580 0.132861 0.067830 -0.109922
6.30056 2.88064 2.94256 0.137752 0.060912 0.153234
6.20247 15.55811 4.33806 0.154543 -0.115931 0.100259
4.52711 16.35087 2.41537 0.206584 0.139140 0.109621
4.63509 13.17915 2.51198 -0.195200 0.003669 0.127757
-----------------------------------------------------------------------------------
total drift: -0.019611 0.020424 0.058011
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -207.7884264702 eV
energy without entropy= -207.7904947124 energy(sigma->0) = -207.78911588
d Force = 0.1940464E-01[ 0.157E-01, 0.231E-01] d Energy = 0.1940592E-01-0.128E-05
d Force = 0.3193216E+01[ 0.324E+01, 0.314E+01] d Ewald = 0.3193147E+01 0.690E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.019406 1 .order -0.019405 -0.023099 -0.015710
(g-gl).g = 0.111E+00 g.g = 0.115E+00 gl.gl = 0.946E-01
g(Force) = 0.115E+00 g(Stress)= 0.000E+00 ortho = 0.108E-02
gamma = 1.17679
trial = 0.19849
opt step = 0.62048 (harmonic = 0.62048) maximal distance =0.05855200
next E = -207.805126 (d E = -0.03611)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.3660435E-01 (-0.1913661E+01)
number of electron 143.9999930 magnetization
augmentation part -0.5760867 magnetization
free energy = -0.207751819270E+03 energy without entropy= -0.207753889594E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 2) ---------------------------------------
eigenvalue-minimisations : 820
total energy-change (2. order) :-0.5634950E-01 (-0.6319281E-01)
number of electron 143.9999929 magnetization
augmentation part -0.5719695 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8491
0.8491
free energy = -0.207808168766E+03 energy without entropy= -0.207810230025E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 3) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) : 0.2956527E-02 (-0.1107848E-02)
number of electron 143.9999929 magnetization
augmentation part -0.5702864 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5232
1.0580 1.9883
free energy = -0.207805212239E+03 energy without entropy= -0.207807273219E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 4) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.3071244E-03 (-0.1348637E-02)
number of electron 143.9999929 magnetization
augmentation part -0.5758303 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2716
2.1273 0.9827 0.7047
free energy = -0.207804905114E+03 energy without entropy= -0.207806965754E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 5) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.1246725E-03 (-0.3714313E-03)
number of electron 143.9999929 magnetization
augmentation part -0.5762000 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2844
2.3378 0.8731 0.9634 0.9634
free energy = -0.207805029787E+03 energy without entropy= -0.207807088861E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 6) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.2614428E-04 (-0.1012699E-03)
number of electron 143.9999929 magnetization
augmentation part -0.5737161 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2786
2.3031 1.0446 1.0446 1.0003 1.0003
free energy = -0.207805003643E+03 energy without entropy= -0.207807062370E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 7) ---------------------------------------
eigenvalue-minimisations : 828
total energy-change (2. order) :-0.1288108E-04 (-0.1227339E-04)
number of electron 143.9999929 magnetization
augmentation part -0.5735488 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3609
2.4581 1.8452 0.9768 0.9768 1.0926 0.8159
free energy = -0.207805016524E+03 energy without entropy= -0.207807075077E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 8) ---------------------------------------
eigenvalue-minimisations : 772
total energy-change (2. order) :-0.2177829E-04 (-0.5216674E-05)
number of electron 143.9999929 magnetization
augmentation part -0.5734221 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2833
2.5372 1.6262 0.9901 0.9901 1.0942 0.8725 0.8725
free energy = -0.207805038302E+03 energy without entropy= -0.207807096806E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 9) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.7610863E-05 (-0.9074537E-06)
number of electron 143.9999929 magnetization
augmentation part -0.5734221 magnetization
free energy = -0.207805045913E+03 energy without entropy= -0.207807104424E+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 -88.6238 2 -88.6697 3 -88.6413 4 -88.6833 5 -88.3623
6 -88.3508 7 -88.5374 8 -88.5971 9 -88.5547 10 -89.0152
11 -88.6876 12 -89.0325 13 -88.6126 14 -88.6100 15 -88.6381
16 -88.6504 17 -89.1326 18 -89.1296 19 -88.6397 20 -88.5519
21 -89.0309 22 -88.6802 23 -89.0317 24 -76.0080 25 -75.9572
26 -75.8831 27 -75.8864 28 -75.8911 29 -75.8883 30 -76.9785
31 -32.9062 32 -39.1039 33 -39.1230 34 -39.1546 35 -39.1014
36 -40.2426 37 -40.7431 38 -40.0443
E-fermi : 0.5654 XC(G=0): -5.6236 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.5183 2.00000
2 -20.5949 2.00000
3 -20.2863 2.00000
4 -20.2159 2.00000
5 -20.0583 2.00000
6 -20.0510 2.00000
7 -19.5474 2.00000
8 -11.2393 2.00000
9 -10.7848 2.00000
10 -10.2846 2.00000
11 -9.7418 2.00000
12 -9.4214 2.00000
13 -9.2310 2.00000
14 -9.1874 2.00000
15 -8.9556 2.00000
16 -8.8075 2.00000
17 -8.7271 2.00000
18 -8.5367 2.00000
19 -8.1565 2.00000
20 -8.0422 2.00000
21 -8.0258 2.00000
22 -7.8304 2.00000
23 -7.5208 2.00000
24 -7.1839 2.00000
25 -7.0279 2.00000
26 -6.7724 2.00000
27 -6.4885 2.00000
28 -6.2898 2.00000
29 -6.2285 2.00000
30 -5.9057 2.00000
31 -5.6735 2.00000
32 -5.5619 2.00000
33 -5.3557 2.00000
34 -5.2509 2.00000
35 -4.9952 2.00000
36 -4.7943 2.00000
37 -4.7011 2.00000
38 -4.4918 2.00000
39 -4.4059 2.00000
40 -3.9546 2.00000
41 -3.9058 2.00000
42 -3.9019 2.00000
43 -3.8667 2.00000
44 -3.6580 2.00000
45 -3.5909 2.00000
46 -3.5086 2.00000
47 -3.4740 2.00000
48 -3.4647 2.00000
49 -3.3702 2.00000
50 -3.1943 2.00000
51 -2.9792 2.00000
52 -2.9324 2.00000
53 -2.8747 2.00000
54 -2.6106 2.00000
55 -2.4876 2.00000
56 -2.4175 2.00000
57 -2.1961 2.00000
58 -2.1014 2.00000
59 -2.0637 2.00000
60 -1.9727 2.00000
61 -1.6267 2.00000
62 -1.5386 2.00000
63 -1.4323 2.00000
64 -1.3707 2.00000
65 -1.1835 2.00000
66 -1.1233 2.00000
67 -0.8109 2.00000
68 -0.5281 2.00000
69 -0.4112 2.00000
70 -0.3321 2.00000
71 0.0404 2.00130
72 0.3978 1.99819
73 1.4187 -0.00000
74 1.4696 -0.00000
75 1.5855 -0.00000
76 1.7418 -0.00000
77 1.8887 -0.00000
78 1.9055 -0.00000
79 2.0090 -0.00000
80 2.0752 -0.00000
81 2.2653 -0.00000
82 2.4758 -0.00000
83 2.6745 -0.00000
84 2.7893 -0.00000
85 2.9862 -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 54.17790 54.17790 54.17790
Ewald 13152.35206-15843.64589 13067.16247 66.61584 58.70961 -100.42953
Hartree 14588.34785-13342.86524 14449.58112 2.32427 19.51964 -16.63033
E(xc) -533.50246 -534.54317 -532.83754 0.30004 0.06826 -0.25611
Local -29529.72276 27355.94181-29308.70871 -56.01228 -68.93260 100.86888
n-local 695.83400 692.44927 686.78861 1.79677 0.51945 -4.17852
augment -88.05241 -83.41387 -85.39557 -0.89568 -0.44151 1.29429
Kinetic 1662.62344 1696.07643 1662.49443 -16.12472 -9.94763 19.87435
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.0576251 -5.8227619 -6.7372935 -1.9957568 -0.5047991 0.5430367
in kB 3.1348214 -8.8710616 -10.2643635 -3.0405641 -0.7690687 0.8273243
external PRESSURE = -5.3335346 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)
-----------------------------------------------------------------------------------
1.24806 6.26292 1.96489 0.061925 -0.088776 -0.046725
1.29754 8.21235 0.63725 -0.016449 0.003224 0.048147
3.15438 6.27266 3.36560 0.066505 -0.102202 0.023716
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2.46769 14.27382 4.08444 0.143041 0.065860 -0.061723
1.42860 12.00111 0.69373 -0.130530 0.074109 -0.041159
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1.33546 10.11479 2.03728 -0.082332 -0.086262 0.152891
1.25344 4.25869 0.65894 0.007855 0.100307 -0.152073
3.27803 10.18710 3.34502 0.059396 -0.028915 -0.046400
3.16734 4.26505 4.68134 0.022337 0.102005 0.141373
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0.18519 14.13405 3.57275 -0.052293 0.010568 0.028811
5.24242 12.08332 0.63339 -0.030533 -0.069637 0.076050
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5.17207 10.09887 1.93374 0.067892 0.001847 0.076392
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1.31939 2.95234 1.72642 -0.165630 -0.083209 0.276343
3.24108 2.96076 3.60866 -0.192382 -0.041738 -0.223748
5.15438 2.92707 1.71778 -0.118644 -0.103915 0.143341
7.06263 2.96321 3.60659 -0.131790 -0.137761 -0.283671
3.81772 16.03337 1.80138 0.486639 0.468679 -0.156337
2.97012 15.15637 2.33344 -0.460948 -0.448710 0.329038
0.55718 2.88267 2.39331 0.190707 0.036258 -0.190084
2.47473 2.89090 2.94877 0.176016 0.015931 0.151594
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6.18494 15.51965 4.37788 0.012674 -0.138237 0.165540
4.50659 16.37896 2.40158 -0.019581 -0.006726 -0.098426
4.62250 13.19864 2.50501 0.002838 0.046075 -0.060563
-----------------------------------------------------------------------------------
total drift: 0.004104 0.037728 0.050659
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -207.8050459129 eV
energy without entropy= -207.8071044237 energy(sigma->0) = -207.80573208
d Force = 0.1673422E-01[ 0.674E-04, 0.334E-01] d Energy = 0.1661944E-01 0.115E-03
d Force = 0.7127147E+01[ 0.736E+01, 0.690E+01] d Ewald = 0.7127422E+01-0.275E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1225879E-02 (-0.8943820E+00)
number of electron 143.9999923 magnetization
augmentation part -0.5698644 magnetization
free energy = -0.207803812423E+03 energy without entropy= -0.207805855707E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 2) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.2429744E-01 (-0.2721786E-01)
number of electron 143.9999923 magnetization
augmentation part -0.5680196 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8808
0.8808
free energy = -0.207828109859E+03 energy without entropy= -0.207830154887E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 3) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) : 0.9781278E-03 (-0.4853395E-03)
number of electron 143.9999923 magnetization
augmentation part -0.5704337 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4578
1.0806 1.8350
free energy = -0.207827131731E+03 energy without entropy= -0.207829178245E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 4) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) : 0.8816112E-04 (-0.3386134E-03)
number of electron 143.9999923 magnetization
augmentation part -0.5719869 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3530
2.2236 0.9583 0.8772
free energy = -0.207827043570E+03 energy without entropy= -0.207829090344E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 5) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.1698934E-03 (-0.1400209E-03)
number of electron 143.9999923 magnetization
augmentation part -0.5724692 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3403
2.3715 0.8664 1.0616 1.0616
free energy = -0.207827213464E+03 energy without entropy= -0.207829259989E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 6) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.1069369E-04 (-0.3114810E-04)
number of electron 143.9999923 magnetization
augmentation part -0.5723923 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2850
2.3521 0.9755 0.9755 1.0610 1.0610
free energy = -0.207827202770E+03 energy without entropy= -0.207829249272E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.5467249E-05 (-0.5674924E-05)
number of electron 143.9999923 magnetization
augmentation part -0.5723923 magnetization
free energy = -0.207827208237E+03 energy without entropy= -0.207829254718E+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 -88.6340 2 -88.6791 3 -88.6545 4 -88.6947 5 -88.3705
6 -88.3646 7 -88.5512 8 -88.6162 9 -88.5682 10 -89.0270
11 -88.6998 12 -89.0438 13 -88.6235 14 -88.6213 15 -88.6502
16 -88.6615 17 -89.1424 18 -89.1371 19 -88.6398 20 -88.5619
21 -89.0432 22 -88.6874 23 -89.0452 24 -76.0270 25 -75.9528
26 -75.8646 27 -75.8663 28 -75.8755 29 -75.8709 30 -76.9420
31 -32.9080 32 -39.1461 33 -39.1597 34 -39.1891 35 -39.1440
36 -40.2153 37 -40.7259 38 -40.0067
E-fermi : 0.5550 XC(G=0): -5.6233 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.4623 2.00000
2 -20.5928 2.00000
3 -20.2905 2.00000
4 -20.2048 2.00000
5 -20.0551 2.00000
6 -20.0459 2.00000
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92 3.6530 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.4621 2.00000
2 -20.4346 2.00000
3 -20.4297 2.00000
4 -20.2901 2.00000
5 -20.2049 2.00000
6 -19.6903 2.00000
7 -19.6779 2.00000
8 -10.9002 2.00000
9 -10.6506 2.00000
10 -10.5096 2.00000
11 -10.0106 2.00000
12 -9.9136 2.00000
13 -9.5753 2.00000
14 -9.3020 2.00000
15 -9.0947 2.00000
16 -8.6070 2.00000
17 -8.4538 2.00000
18 -8.2919 2.00000
19 -8.2522 2.00000
20 -8.0839 2.00000
21 -7.8196 2.00000
22 -7.4040 2.00000
23 -7.3484 2.00000
24 -7.2267 2.00000
25 -7.1138 2.00000
26 -6.6862 2.00000
27 -6.3993 2.00000
28 -6.3922 2.00000
29 -6.3413 2.00000
30 -5.9914 2.00000
31 -5.8042 2.00000
32 -5.5117 2.00000
33 -5.2013 2.00000
34 -5.0887 2.00000
35 -4.6920 2.00000
36 -4.6369 2.00000
37 -4.2844 2.00000
38 -4.2699 2.00000
39 -4.2510 2.00000
40 -4.0985 2.00000
41 -3.9329 2.00000
42 -3.8130 2.00000
43 -3.7895 2.00000
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45 -3.7119 2.00000
46 -3.6161 2.00000
47 -3.5171 2.00000
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51 -2.9507 2.00000
52 -2.8689 2.00000
53 -2.7605 2.00000
54 -2.7345 2.00000
55 -2.6118 2.00000
56 -2.5377 2.00000
57 -2.3478 2.00000
58 -2.2256 2.00000
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60 -2.0299 2.00000
61 -2.0183 2.00000
62 -1.9117 2.00000
63 -1.7595 2.00000
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66 -1.1894 2.00000
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68 -1.0997 2.00000
69 -1.0684 2.00000
70 -0.6936 2.00000
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k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.4620 2.00000
2 -20.5624 2.00000
3 -20.2867 2.00000
4 -20.2060 2.00000
5 -20.0531 2.00000
6 -20.0440 2.00000
7 -19.5823 2.00000
8 -10.7972 2.00000
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14 -9.2237 2.00000
15 -9.1318 2.00000
16 -9.1149 2.00000
17 -8.9190 2.00000
18 -8.7792 2.00000
19 -8.4933 2.00000
20 -8.2603 2.00000
21 -8.2244 2.00000
22 -7.9289 2.00000
23 -7.6153 2.00000
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25 -7.1236 2.00000
26 -6.8944 2.00000
27 -6.4863 2.00000
28 -6.3204 2.00000
29 -6.0986 2.00000
30 -5.7799 2.00000
31 -5.7387 2.00000
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52 -2.6638 2.00000
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54 -2.4872 2.00000
55 -2.3012 2.00000
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57 -1.8817 2.00000
58 -1.7353 2.00000
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61 -1.5667 2.00000
62 -1.2836 2.00000
63 -1.1965 2.00000
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68 -0.6096 2.00000
69 -0.5457 2.00000
70 -0.3460 2.00000
71 -0.1818 2.00000
72 -0.0961 2.00004
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75 2.0994 -0.00000
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k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.4616 2.00000
2 -20.4111 2.00000
3 -20.4064 2.00000
4 -20.2863 2.00000
5 -20.2059 2.00000
6 -19.7175 2.00000
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23 -7.6103 2.00000
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25 -7.1150 2.00000
26 -6.6406 2.00000
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28 -5.9402 2.00000
29 -5.7240 2.00000
30 -5.6494 2.00000
31 -5.4838 2.00000
32 -5.3202 2.00000
33 -5.3092 2.00000
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92 4.2338 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.051 26.583 0.001 0.000 -0.000 0.002 0.001 -0.001
26.583 37.098 0.001 0.001 -0.000 0.002 0.001 -0.001
0.001 0.001 4.274 -0.000 -0.000 7.970 -0.000 -0.000
0.000 0.001 -0.000 4.274 0.000 -0.000 7.970 0.000
-0.000 -0.000 -0.000 0.000 4.274 -0.000 0.000 7.969
0.002 0.002 7.970 -0.000 -0.000 14.870 -0.001 -0.000
0.001 0.001 -0.000 7.970 0.000 -0.001 14.870 0.000
-0.001 -0.001 -0.000 0.000 7.969 -0.000 0.000 14.869
total augmentation occupancy for first ion, spin component: 1
5.588 -2.096 0.019 0.064 0.017 -0.006 -0.020 -0.006
-2.096 0.900 -0.019 -0.051 -0.012 0.005 0.013 0.003
0.019 -0.019 2.984 -0.009 0.016 -0.670 0.005 -0.006
0.064 -0.051 -0.009 2.911 -0.014 0.005 -0.654 0.004
0.017 -0.012 0.016 -0.014 2.924 -0.006 0.004 -0.650
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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 54.17790 54.17790 54.17790
Ewald 13146.47397-15838.75722 13059.47042 68.32441 58.37569 -101.16196
Hartree 14579.95736-13334.40176 14440.20025 3.28042 19.01087 -16.36990
E(xc) -533.51232 -534.51966 -532.83436 0.30268 0.06461 -0.26487
Local -29515.55111 27342.24356-29290.96647 -58.48455 -67.84480 100.93202
n-local 695.86942 692.00276 686.63995 1.80359 0.53372 -4.25900
augment -88.02835 -83.38673 -85.41900 -0.91102 -0.43854 1.33994
Kinetic 1662.95478 1695.96192 1662.16478 -16.34887 -10.03063 20.61848
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.3416685 -6.6792246 -6.5665285 -2.0333389 -0.3290784 0.8347188
in kB 3.5675656 -10.1758947 -10.0042007 -3.0978211 -0.5013557 1.2717061
external PRESSURE = -5.5375099 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
-----------------------------------------------------------------------------------------------
0.456E+00 0.914E+02 0.387E+01 -.386E+00 -.916E+02 -.400E+01 -.124E-01 0.171E+00 0.767E-01 0.313E-03 -.615E-04 -.981E-04
-.310E-01 0.875E+01 -.273E+00 -.414E-01 -.881E+01 0.528E-01 0.405E-01 0.441E-01 0.237E+00 0.239E-03 -.186E-03 0.314E-03
0.535E+00 0.907E+02 -.399E+01 -.511E+00 -.911E+02 0.401E+01 0.364E-01 0.273E+00 0.279E-01 0.504E-04 -.565E-03 -.306E-03
0.988E+00 0.748E+01 0.197E+01 -.832E+00 -.757E+01 -.150E+01 -.113E+00 0.101E+00 -.441E+00 -.440E-05 -.102E-03 0.185E-03
0.297E+02 -.311E+03 0.340E+02 -.285E+02 0.313E+03 -.322E+02 -.131E+01 -.195E+01 -.186E+01 -.700E-03 0.224E-02 0.695E-03
-.165E+02 -.320E+03 -.402E+02 0.152E+02 0.322E+03 0.384E+02 0.156E+01 -.217E+01 0.177E+01 -.191E-02 0.744E-03 -.145E-03
0.166E+01 -.168E+03 -.804E+01 -.154E+01 0.167E+03 0.724E+01 -.233E+00 0.178E+00 0.811E+00 -.108E-02 -.607E-03 -.387E-03
-.370E+01 -.181E+03 0.118E+02 0.347E+01 0.181E+03 -.984E+01 0.208E+00 0.268E+00 -.200E+01 0.240E-03 -.102E-02 -.216E-03
0.111E+01 -.756E+02 -.168E+01 -.102E+01 0.764E+02 0.137E+01 -.145E+00 -.837E+00 0.438E+00 -.293E-03 -.630E-03 0.320E-03
0.187E+01 0.187E+03 0.505E+02 -.191E+01 -.185E+03 -.522E+02 0.377E-01 -.141E+01 0.169E+01 0.348E-03 0.631E-03 0.661E-03
0.130E+01 -.819E+02 -.368E+01 -.154E+01 0.814E+02 0.311E+01 0.273E+00 0.413E+00 0.529E+00 0.270E-03 -.288E-03 -.891E-04
0.206E+01 0.186E+03 -.502E+02 -.217E+01 -.184E+03 0.520E+02 0.128E+00 -.126E+01 -.175E+01 -.100E-03 -.231E-03 -.127E-02
0.249E+00 0.937E+02 0.253E+01 -.275E+00 -.939E+02 -.285E+01 0.500E-01 0.143E+00 0.279E+00 -.144E-03 -.183E-03 -.899E-04
0.180E+00 0.147E+02 -.553E+00 -.108E+00 -.145E+02 0.251E+00 -.194E-01 -.120E+00 0.391E+00 -.277E-04 -.478E-03 0.148E-03
0.209E+00 0.909E+02 -.348E+01 -.181E+00 -.912E+02 0.364E+01 -.426E-01 0.336E+00 -.139E+00 0.138E-03 -.271E-03 -.304E-03
-.103E+01 0.870E+01 0.173E+01 0.831E+00 -.864E+01 -.135E+01 0.197E+00 0.491E-01 -.450E+00 0.248E-03 0.387E-03 -.259E-04
-.184E+02 -.245E+03 0.150E+02 0.217E+02 0.244E+03 -.152E+02 -.348E+01 0.159E+01 0.237E+00 -.111E-02 0.108E-02 0.947E-04
-.580E-01 -.131E+03 0.612E+02 -.273E+00 0.129E+03 -.613E+02 0.353E+00 0.166E+01 0.886E-01 0.665E-03 -.194E-02 -.181E-02
0.137E+01 -.178E+03 0.606E+01 -.920E+00 0.178E+03 -.483E+01 -.539E+00 -.656E-01 -.150E+01 0.320E-03 -.308E-03 0.102E-03
-.533E+00 -.642E+02 -.246E+00 0.532E+00 0.649E+02 -.934E-01 0.607E-01 -.775E+00 0.387E+00 0.192E-03 -.749E-04 0.564E-03
0.226E+01 0.188E+03 0.500E+02 -.233E+01 -.186E+03 -.517E+02 0.660E-01 -.152E+01 0.167E+01 -.312E-03 0.130E-02 0.131E-03
-.103E+01 -.810E+02 -.390E+01 0.126E+01 0.805E+02 0.334E+01 -.308E+00 0.486E+00 0.586E+00 0.229E-03 0.469E-05 0.294E-03
0.183E+01 0.186E+03 -.507E+02 -.184E+01 -.185E+03 0.524E+02 -.116E-01 -.136E+01 -.168E+01 -.125E-04 0.171E-02 0.283E-03
-.462E+02 -.427E+03 -.153E+01 0.735E+02 0.451E+03 -.402E+01 -.275E+02 -.246E+02 0.569E+01 0.106E-01 -.332E-02 -.376E-02
-.668E+01 -.635E+03 -.973E+01 0.277E+02 0.664E+03 -.170E+01 -.211E+02 -.290E+02 0.112E+02 -.420E-01 -.114E-01 -.816E-02
-.251E+02 0.612E+03 0.515E+02 0.478E+02 -.633E+03 -.581E+02 -.228E+02 0.210E+02 0.663E+01 -.213E-02 -.384E-03 0.815E-02
-.252E+02 0.609E+03 -.512E+02 0.483E+02 -.630E+03 0.577E+02 -.232E+02 0.208E+02 -.646E+01 -.474E-02 -.923E-03 -.763E-02
-.248E+02 0.615E+03 0.520E+02 0.481E+02 -.636E+03 -.587E+02 -.233E+02 0.207E+02 0.659E+01 -.201E-02 -.218E-02 0.541E-02
-.248E+02 0.609E+03 -.516E+02 0.475E+02 -.630E+03 0.580E+02 -.226E+02 0.204E+02 -.642E+01 -.378E-02 -.472E-02 -.882E-02
-.286E+02 -.642E+03 0.790E+02 0.251E+02 0.653E+03 -.119E+03 0.379E+01 -.107E+02 0.402E+02 -.143E-01 0.198E-01 -.161E-01
0.623E+02 -.219E+03 -.356E+02 -.645E+02 0.216E+03 0.374E+02 0.203E+01 0.279E+01 -.156E+01 -.598E-02 0.446E-03 -.480E-03
0.401E+02 0.106E+03 -.309E+02 -.452E+02 -.107E+03 0.355E+02 0.515E+01 0.715E+00 -.464E+01 0.116E-02 0.489E-03 -.813E-03
0.407E+02 0.105E+03 0.306E+02 -.459E+02 -.106E+03 -.352E+02 0.520E+01 0.708E+00 0.463E+01 0.143E-02 0.494E-03 0.106E-02
0.417E+02 0.108E+03 -.304E+02 -.469E+02 -.109E+03 0.350E+02 0.527E+01 0.797E+00 -.462E+01 -.193E-03 0.399E-03 0.242E-03
0.402E+02 0.107E+03 0.303E+02 -.453E+02 -.108E+03 -.349E+02 0.513E+01 0.836E+00 0.461E+01 0.184E-03 0.376E-03 0.380E-04
0.716E+02 -.933E+02 -.414E+02 -.788E+02 0.929E+02 0.454E+02 0.729E+01 0.284E+00 -.383E+01 0.329E-02 -.659E-04 -.170E-02
-.598E+02 -.133E+03 -.468E+02 0.657E+02 0.136E+03 0.517E+02 -.589E+01 -.315E+01 -.491E+01 0.328E-03 0.173E-02 0.253E-03
0.504E+02 -.549E+02 -.569E+02 -.556E+02 0.544E+02 0.622E+02 0.535E+01 0.522E+00 -.552E+01 -.169E-02 -.987E-03 0.179E-02
-----------------------------------------------------------------------------------------------
0.110E+03 -.165E+02 -.409E+02 0.639E-13 -.497E-13 0.426E-13 -.110E+03 0.165E+02 0.410E+02 -.623E-01 0.995E-03 -.314E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.25259 6.26235 1.96435 0.058145 -0.090162 -0.049378
1.30418 8.21305 0.64023 -0.032129 -0.009989 0.015477
3.15800 6.27131 3.36465 0.059246 -0.074391 0.039792
3.21280 8.23229 4.68514 0.041903 0.013793 0.027233
1.38640 14.18672 1.55756 -0.125030 -0.043675 -0.006166
2.46480 14.27830 4.07663 0.172951 0.054013 -0.042389
1.43133 11.99967 0.69103 -0.112436 0.093823 0.006820
3.29635 12.13731 4.71717 -0.025678 -0.023516 -0.029641
1.34061 10.11240 2.04083 -0.055341 -0.030725 0.131752
1.25464 4.26080 0.65722 0.005346 -0.006027 -0.061761
3.28462 10.19118 3.34754 0.037167 -0.062654 -0.038096
3.16836 4.26694 4.68174 0.024163 0.006349 0.068538
5.08360 6.22912 1.98987 0.023519 -0.053545 -0.043803
5.12026 8.14473 0.62697 0.052720 0.086457 0.088433
7.01142 6.26011 3.36632 -0.015215 0.015012 0.017944
7.04317 8.20863 4.70433 -0.003147 0.110448 -0.068631
0.18302 14.13471 3.57285 -0.150807 -0.022825 0.102693
5.24145 12.08365 0.64078 0.022459 -0.115631 -0.003122
7.19416 12.14319 4.73095 -0.089838 0.009576 -0.265452
5.17811 10.09744 1.93874 0.059749 -0.004575 0.046851
5.08674 4.24417 0.65667 -0.005553 0.034321 0.002257
7.06695 10.17725 3.36937 -0.074582 -0.039406 0.028027
7.00473 4.26257 4.68078 -0.021437 -0.006800 0.063695
5.31080 13.30129 1.80539 -0.166234 0.102360 0.130498
7.03327 15.55597 3.95583 -0.074689 -0.123933 -0.192990
1.31842 2.95195 1.72908 -0.008205 0.013636 0.042454
3.23879 2.96003 3.60602 -0.034732 0.044257 -0.016345
5.15441 2.92448 1.71898 -0.010355 -0.013015 -0.046215
7.06144 2.95871 3.60355 0.019848 -0.022080 -0.041140
3.81151 16.04206 1.79129 0.232659 0.259252 -0.131250
2.95964 15.15976 2.32481 -0.215763 -0.207081 0.258448
0.56020 2.88042 2.39077 0.039912 0.028801 -0.071039
2.47751 2.88944 2.94919 0.028079 0.011718 0.042974
4.38982 2.84218 2.36863 0.055040 0.065466 -0.032836
6.30313 2.86958 2.94355 0.046702 0.068529 0.086767
6.17385 15.49306 4.40571 0.066114 -0.134007 0.143163
4.49315 16.39690 2.39138 0.037916 -0.009035 -0.026807
4.61445 13.21178 2.49972 0.137534 0.075262 -0.176753
-----------------------------------------------------------------------------------
total drift: 0.013856 0.040231 0.045877
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -207.8272082373 eV
energy without entropy= -207.8292547179 energy(sigma->0) = -207.82789040
d Force = 0.2213538E-01[ 0.146E-01, 0.296E-01] d Energy = 0.2216232E-01-0.269E-04
d Force = 0.8681092E+01[ 0.878E+01, 0.858E+01] d Ewald = 0.8681435E+01-0.343E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.022162 1 .order -0.022135 -0.029641 -0.014629
(g-gl).g = 0.110E+00 g.g = 0.105E+00 gl.gl = 0.115E+00
g(Force) = 0.105E+00 g(Stress)= 0.000E+00 ortho = 0.160E-03
gamma = 0.95795
trial = 0.28289
opt step = 0.55855 (harmonic = 0.55855) maximal distance =0.05495249
next E = -207.834309 (d E = -0.02926)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1509411E-01 (-0.8507750E+00)
number of electron 143.9999915 magnetization
augmentation part -0.5691052 magnetization
free energy = -0.207812108659E+03 energy without entropy= -0.207814141671E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 2) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.2287765E-01 (-0.2566601E-01)
number of electron 143.9999915 magnetization
augmentation part -0.5677094 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8807
0.8807
free energy = -0.207834986309E+03 energy without entropy= -0.207837020805E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 3) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) : 0.9229330E-03 (-0.4552729E-03)
number of electron 143.9999915 magnetization
augmentation part -0.5699355 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4667
1.0761 1.8573
free energy = -0.207834063376E+03 energy without entropy= -0.207836099124E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 4) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) : 0.1006482E-03 (-0.3259947E-03)
number of electron 143.9999915 magnetization
augmentation part -0.5712832 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3552
2.2290 0.9484 0.8880
free energy = -0.207833962728E+03 energy without entropy= -0.207835998784E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 5) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.1574717E-03 (-0.1311967E-03)
number of electron 143.9999915 magnetization
augmentation part -0.5718294 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3458
2.3778 0.8610 1.0722 1.0722
free energy = -0.207834120200E+03 energy without entropy= -0.207836156077E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 6) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) : 0.8154964E-05 (-0.2940884E-04)
number of electron 143.9999915 magnetization
augmentation part -0.5717890 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2805
2.3547 0.9627 0.9627 1.0612 1.0612
free energy = -0.207834112045E+03 energy without entropy= -0.207836147864E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 7) ---------------------------------------
eigenvalue-minimisations : 724
total energy-change (2. order) :-0.5252721E-05 (-0.5146563E-05)
number of electron 143.9999915 magnetization
augmentation part -0.5717890 magnetization
free energy = -0.207834117297E+03 energy without entropy= -0.207836153118E+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 -88.6454 2 -88.6899 3 -88.6689 4 -88.7072 5 -88.3799
6 -88.3792 7 -88.5660 8 -88.6361 9 -88.5829 10 -89.0400
11 -88.7131 12 -89.0563 13 -88.6356 14 -88.6336 15 -88.6633
16 -88.6737 17 -89.1529 18 -89.1458 19 -88.6415 20 -88.5731
21 -89.0566 22 -88.6960 23 -89.0598 24 -76.0440 25 -75.9498
26 -75.8488 27 -75.8500 28 -75.8616 29 -75.8548 30 -76.9067
31 -32.9112 32 -39.1915 33 -39.1997 34 -39.2258 35 -39.1898
36 -40.1669 37 -40.7079 38 -39.9686
E-fermi : 0.5434 XC(G=0): -5.6177 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.4076 2.00000
2 -20.5930 2.00000
3 -20.2929 2.00000
4 -20.1837 2.00000
5 -20.0541 2.00000
6 -20.0432 2.00000
7 -19.5351 2.00000
8 -11.2575 2.00000
9 -10.8094 2.00000
10 -10.3094 2.00000
11 -9.7222 2.00000
12 -9.3996 2.00000
13 -9.2442 2.00000
14 -9.2075 2.00000
15 -8.9648 2.00000
16 -8.8221 2.00000
17 -8.7300 2.00000
18 -8.5341 2.00000
19 -8.1686 2.00000
20 -8.0591 2.00000
21 -8.0488 2.00000
22 -7.8407 2.00000
23 -7.5471 2.00000
24 -7.1960 2.00000
25 -7.0294 2.00000
26 -6.7790 2.00000
27 -6.4961 2.00000
28 -6.2909 2.00000
29 -6.2362 2.00000
30 -5.8995 2.00000
31 -5.6594 2.00000
32 -5.5619 2.00000
33 -5.3496 2.00000
34 -5.2540 2.00000
35 -5.0039 2.00000
36 -4.7590 2.00000
37 -4.6534 2.00000
38 -4.4756 2.00000
39 -4.4135 2.00000
40 -3.9738 2.00000
41 -3.8851 2.00000
42 -3.8803 2.00000
43 -3.8629 2.00000
44 -3.6616 2.00000
45 -3.5675 2.00000
46 -3.5142 2.00000
47 -3.4636 2.00000
48 -3.4549 2.00000
49 -3.3813 2.00000
50 -3.1947 2.00000
51 -2.9951 2.00000
52 -2.9451 2.00000
53 -2.8691 2.00000
54 -2.6197 2.00000
55 -2.5117 2.00000
56 -2.4397 2.00000
57 -2.2159 2.00000
58 -2.1090 2.00000
59 -2.0801 2.00000
60 -1.9902 2.00000
61 -1.6503 2.00000
62 -1.5575 2.00000
63 -1.4598 2.00000
64 -1.3905 2.00000
65 -1.2076 2.00000
66 -1.1420 2.00000
67 -0.8347 2.00000
68 -0.5548 2.00000
69 -0.4429 2.00000
70 -0.3429 2.00000
71 0.0123 2.00113
72 0.3757 1.99853
73 1.3998 -0.00000
74 1.4540 -0.00000
75 1.5632 -0.00000
76 1.6973 -0.00000
77 1.8572 -0.00000
78 1.8781 -0.00000
79 1.9839 -0.00000
80 2.0510 -0.00000
81 2.2446 -0.00000
82 2.4360 -0.00000
83 2.6589 -0.00000
84 2.7742 -0.00000
85 2.9696 -0.00000
86 3.2071 -0.00000
87 3.2419 -0.00000
88 3.3191 -0.00000
89 3.3407 -0.00000
90 3.4321 -0.00000
91 3.5388 -0.00000
92 3.6399 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.4073 2.00000
2 -20.4340 2.00000
3 -20.4297 2.00000
4 -20.2926 2.00000
5 -20.1837 2.00000
6 -19.6870 2.00000
7 -19.6735 2.00000
8 -10.9124 2.00000
9 -10.6592 2.00000
10 -10.5234 2.00000
11 -10.0219 2.00000
12 -9.9220 2.00000
13 -9.5524 2.00000
14 -9.3039 2.00000
15 -9.0958 2.00000
16 -8.6079 2.00000
17 -8.4483 2.00000
18 -8.3019 2.00000
19 -8.2624 2.00000
20 -8.0907 2.00000
21 -7.8296 2.00000
22 -7.4116 2.00000
23 -7.3526 2.00000
24 -7.2363 2.00000
25 -7.1251 2.00000
26 -6.6888 2.00000
27 -6.4060 2.00000
28 -6.3961 2.00000
29 -6.3478 2.00000
30 -5.9873 2.00000
31 -5.8053 2.00000
32 -5.4958 2.00000
33 -5.2035 2.00000
34 -5.0801 2.00000
35 -4.6740 2.00000
36 -4.6228 2.00000
37 -4.2809 2.00000
38 -4.2557 2.00000
39 -4.2421 2.00000
40 -4.1011 2.00000
41 -3.9324 2.00000
42 -3.8221 2.00000
43 -3.7890 2.00000
44 -3.7294 2.00000
45 -3.7055 2.00000
46 -3.6182 2.00000
47 -3.5243 2.00000
48 -3.4063 2.00000
49 -3.2524 2.00000
50 -3.2123 2.00000
51 -2.9577 2.00000
52 -2.8777 2.00000
53 -2.7714 2.00000
54 -2.7464 2.00000
55 -2.6213 2.00000
56 -2.5489 2.00000
57 -2.3562 2.00000
58 -2.2374 2.00000
59 -2.0622 2.00000
60 -2.0425 2.00000
61 -2.0303 2.00000
62 -1.9230 2.00000
63 -1.7703 2.00000
64 -1.6699 2.00000
65 -1.4142 2.00000
66 -1.1993 2.00000
67 -1.1972 2.00000
68 -1.1127 2.00000
69 -1.0774 2.00000
70 -0.7023 2.00000
71 -0.4520 2.00000
72 -0.3859 2.00000
73 1.4018 -0.00000
74 1.5075 -0.00000
75 1.6825 -0.00000
76 1.8768 -0.00000
77 2.0797 -0.00000
78 2.2799 -0.00000
79 2.3556 -0.00000
80 2.7835 -0.00000
81 2.9125 -0.00000
82 2.9706 -0.00000
83 3.2081 -0.00000
84 3.3294 -0.00000
85 3.4271 -0.00000
86 3.4636 -0.00000
87 3.5998 -0.00000
88 3.6648 -0.00000
89 3.7734 -0.00000
90 3.8042 -0.00000
91 3.9593 -0.00000
92 4.1995 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.4072 2.00000
2 -20.5630 2.00000
3 -20.2894 2.00000
4 -20.1847 2.00000
5 -20.0522 2.00000
6 -20.0414 2.00000
7 -19.5767 2.00000
8 -10.8066 2.00000
9 -10.4461 2.00000
10 -10.0399 2.00000
11 -9.6990 2.00000
12 -9.4219 2.00000
13 -9.3278 2.00000
14 -9.2320 2.00000
15 -9.1393 2.00000
16 -9.1231 2.00000
17 -8.9186 2.00000
18 -8.7863 2.00000
19 -8.4929 2.00000
20 -8.2567 2.00000
21 -8.2282 2.00000
22 -7.9338 2.00000
23 -7.6221 2.00000
24 -7.2300 2.00000
25 -7.1274 2.00000
26 -6.9024 2.00000
27 -6.4920 2.00000
28 -6.3273 2.00000
29 -6.1091 2.00000
30 -5.7847 2.00000
31 -5.7460 2.00000
32 -5.7133 2.00000
33 -5.6581 2.00000
34 -5.3675 2.00000
35 -5.0190 2.00000
36 -4.9352 2.00000
37 -4.6821 2.00000
38 -4.5810 2.00000
39 -4.4359 2.00000
40 -4.4259 2.00000
41 -4.2456 2.00000
42 -4.1082 2.00000
43 -3.8987 2.00000
44 -3.7192 2.00000
45 -3.6584 2.00000
46 -3.5269 2.00000
47 -3.4049 2.00000
48 -3.3615 2.00000
49 -3.3247 2.00000
50 -3.0583 2.00000
51 -2.7809 2.00000
52 -2.6742 2.00000
53 -2.6412 2.00000
54 -2.4949 2.00000
55 -2.3109 2.00000
56 -2.0751 2.00000
57 -1.8912 2.00000
58 -1.7458 2.00000
59 -1.6696 2.00000
60 -1.6251 2.00000
61 -1.5782 2.00000
62 -1.2915 2.00000
63 -1.2089 2.00000
64 -1.0859 2.00000
65 -0.9571 2.00000
66 -0.8018 2.00000
67 -0.6906 2.00000
68 -0.6202 2.00000
69 -0.5566 2.00000
70 -0.3660 2.00000
71 -0.2019 2.00000
72 -0.1138 2.00003
73 1.5734 -0.00000
74 1.6284 -0.00000
75 2.0815 -0.00000
76 2.1982 -0.00000
77 2.2896 -0.00000
78 2.3619 -0.00000
79 2.4684 -0.00000
80 2.5013 -0.00000
81 2.6047 -0.00000
82 2.7190 -0.00000
83 2.7804 -0.00000
84 2.9515 -0.00000
85 3.1661 -0.00000
86 3.2833 -0.00000
87 3.3721 -0.00000
88 3.4111 -0.00000
89 3.5150 -0.00000
90 3.7878 -0.00000
91 3.8900 -0.00000
92 3.9413 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.4068 2.00000
2 -20.4108 2.00000
3 -20.4067 2.00000
4 -20.2890 2.00000
5 -20.1845 2.00000
6 -19.7138 2.00000
7 -19.7000 2.00000
8 -10.5090 2.00000
9 -10.2361 2.00000
10 -10.1560 2.00000
11 -9.7591 2.00000
12 -9.7409 2.00000
13 -9.4993 2.00000
14 -9.3247 2.00000
15 -9.1835 2.00000
16 -8.9528 2.00000
17 -8.9408 2.00000
18 -8.8952 2.00000
19 -8.8430 2.00000
20 -8.3449 2.00000
21 -8.3322 2.00000
22 -8.1520 2.00000
23 -7.6154 2.00000
24 -7.1520 2.00000
25 -7.1202 2.00000
26 -6.6379 2.00000
27 -6.2703 2.00000
28 -5.9493 2.00000
29 -5.7298 2.00000
30 -5.6499 2.00000
31 -5.4830 2.00000
32 -5.3276 2.00000
33 -5.3107 2.00000
34 -5.0970 2.00000
35 -4.9181 2.00000
36 -4.7721 2.00000
37 -4.6100 2.00000
38 -4.4404 2.00000
39 -4.3233 2.00000
40 -4.1933 2.00000
41 -4.0519 2.00000
42 -4.0108 2.00000
43 -3.9939 2.00000
44 -3.9344 2.00000
45 -3.7983 2.00000
46 -3.6993 2.00000
47 -3.3838 2.00000
48 -3.3030 2.00000
49 -3.2857 2.00000
50 -3.1556 2.00000
51 -3.0918 2.00000
52 -3.0247 2.00000
53 -2.9050 2.00000
54 -2.7126 2.00000
55 -2.6895 2.00000
56 -2.5382 2.00000
57 -2.3243 2.00000
58 -2.1537 2.00000
59 -2.0838 2.00000
60 -1.9460 2.00000
61 -1.7156 2.00000
62 -1.5426 2.00000
63 -1.4954 2.00000
64 -1.3727 2.00000
65 -1.2562 2.00000
66 -1.0395 2.00000
67 -0.9633 2.00000
68 -0.8747 2.00000
69 -0.6195 2.00000
70 -0.4948 2.00000
71 -0.3085 2.00000
72 -0.0679 2.00014
73 1.7477 -0.00000
74 2.0925 -0.00000
75 2.4027 -0.00000
76 2.5262 -0.00000
77 2.5706 -0.00000
78 2.6702 -0.00000
79 2.7633 -0.00000
80 2.8774 -0.00000
81 3.0123 -0.00000
82 3.0781 -0.00000
83 3.2797 -0.00000
84 3.3779 -0.00000
85 3.4877 -0.00000
86 3.6137 -0.00000
87 3.7089 -0.00000
88 3.8936 -0.00000
89 3.9701 -0.00000
90 4.0518 -0.00000
91 4.1437 -0.00000
92 4.2280 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.052 26.585 0.001 0.001 -0.000 0.002 0.001 -0.001
26.585 37.101 0.001 0.001 -0.000 0.002 0.001 -0.001
0.001 0.001 4.275 -0.000 -0.000 7.970 -0.000 -0.000
0.001 0.001 -0.000 4.275 0.000 -0.000 7.970 0.000
-0.000 -0.000 -0.000 0.000 4.275 -0.000 0.000 7.970
0.002 0.002 7.970 -0.000 -0.000 14.871 -0.001 -0.000
0.001 0.001 -0.000 7.970 0.000 -0.001 14.871 0.000
-0.001 -0.001 -0.000 0.000 7.970 -0.000 0.000 14.870
total augmentation occupancy for first ion, spin component: 1
5.597 -2.101 0.019 0.063 0.017 -0.006 -0.020 -0.006
-2.101 0.902 -0.018 -0.050 -0.013 0.005 0.013 0.003
0.019 -0.018 2.988 -0.009 0.018 -0.672 0.004 -0.007
0.063 -0.050 -0.009 2.915 -0.013 0.005 -0.655 0.004
0.017 -0.013 0.018 -0.013 2.927 -0.007 0.004 -0.651
-0.006 0.005 -0.672 0.005 -0.007 0.159 -0.002 0.002
-0.020 0.013 0.004 -0.655 0.004 -0.002 0.155 -0.001
-0.006 0.003 -0.007 0.004 -0.651 0.002 -0.001 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 54.17790 54.17790 54.17790
Ewald 13140.37087-15833.94098 13052.10740 69.98467 57.93065 -101.37745
Hartree 14571.69394-13326.19097 14431.11562 4.18952 18.51446 -16.03910
E(xc) -533.51151 -534.48546 -532.81955 0.30434 0.06068 -0.27170
Local -29501.37815 27328.93044-29273.82030 -60.88943 -66.69857 100.56731
n-local 695.92304 691.57363 686.49463 1.83055 0.56217 -4.34063
augment -87.99841 -83.36311 -85.44533 -0.92471 -0.43276 1.37682
Kinetic 1663.28969 1695.82175 1661.77917 -16.54585 -10.07252 21.25612
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.5673733 -7.4768158 -6.4104540 -2.0509147 -0.1359044 1.1713826
in kB 3.9114302 -11.3910364 -9.7664189 -3.1245981 -0.2070523 1.7846183
external PRESSURE = -5.7486750 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
-----------------------------------------------------------------------------------------------
0.518E+00 0.913E+02 0.385E+01 -.449E+00 -.915E+02 -.399E+01 -.235E-01 0.167E+00 0.891E-01 0.306E-03 -.284E-03 -.903E-04
0.149E-01 0.871E+01 -.159E+00 -.786E-01 -.877E+01 -.586E-01 0.132E-01 0.383E-01 0.200E+00 0.242E-03 -.219E-03 0.319E-03
0.508E+00 0.905E+02 -.407E+01 -.485E+00 -.909E+02 0.408E+01 0.287E-01 0.322E+00 0.517E-01 0.651E-04 -.792E-03 -.325E-03
0.938E+00 0.744E+01 0.205E+01 -.778E+00 -.751E+01 -.156E+01 -.112E+00 0.863E-01 -.461E+00 0.149E-04 -.124E-03 0.200E-03
0.297E+02 -.311E+03 0.347E+02 -.284E+02 0.313E+03 -.328E+02 -.137E+01 -.207E+01 -.197E+01 -.676E-03 0.178E-02 0.784E-03
-.164E+02 -.320E+03 -.407E+02 0.150E+02 0.322E+03 0.388E+02 0.161E+01 -.225E+01 0.183E+01 -.202E-02 0.172E-03 -.240E-03
0.116E+01 -.167E+03 -.810E+01 -.109E+01 0.167E+03 0.725E+01 -.153E+00 0.219E+00 0.905E+00 -.107E-02 -.430E-03 -.376E-03
-.353E+01 -.182E+03 0.118E+02 0.331E+01 0.181E+03 -.979E+01 0.160E+00 0.327E+00 -.200E+01 0.286E-03 -.874E-03 -.216E-03
0.929E+00 -.755E+02 -.162E+01 -.851E+00 0.763E+02 0.132E+01 -.104E+00 -.767E+00 0.415E+00 -.290E-03 -.455E-03 0.320E-03
0.180E+01 0.187E+03 0.501E+02 -.184E+01 -.186E+03 -.519E+02 0.460E-01 -.156E+01 0.180E+01 0.344E-03 0.553E-03 0.708E-03
0.140E+01 -.820E+02 -.377E+01 -.161E+01 0.815E+02 0.318E+01 0.236E+00 0.412E+00 0.561E+00 0.307E-03 -.816E-04 -.933E-04
0.182E+01 0.186E+03 -.499E+02 -.194E+01 -.185E+03 0.517E+02 0.147E+00 -.139E+01 -.183E+01 -.860E-04 -.345E-03 -.134E-02
0.164E+00 0.937E+02 0.248E+01 -.189E+00 -.939E+02 -.282E+01 0.630E-01 0.143E+00 0.281E+00 -.131E-03 -.406E-03 -.844E-04
0.106E+00 0.147E+02 -.530E+00 -.441E-01 -.145E+02 0.212E+00 -.912E-02 -.739E-01 0.400E+00 -.213E-04 -.518E-03 0.152E-03
0.231E+00 0.908E+02 -.359E+01 -.202E+00 -.911E+02 0.374E+01 -.479E-01 0.377E+00 -.114E+00 0.128E-03 -.497E-03 -.318E-03
-.102E+01 0.879E+01 0.175E+01 0.817E+00 -.870E+01 -.136E+01 0.200E+00 -.222E-02 -.436E+00 0.239E-03 0.350E-03 -.177E-04
-.200E+02 -.246E+03 0.139E+02 0.233E+02 0.244E+03 -.140E+02 -.354E+01 0.160E+01 0.318E+00 -.743E-03 0.271E-03 -.110E-03
0.531E+00 -.130E+03 0.613E+02 -.841E+00 0.128E+03 -.614E+02 0.386E+00 0.155E+01 -.391E-01 0.642E-03 -.184E-02 -.182E-02
0.135E+01 -.178E+03 0.598E+01 -.875E+00 0.178E+03 -.476E+01 -.599E+00 -.230E-01 -.150E+01 0.292E-03 -.202E-03 0.108E-03
-.531E+00 -.638E+02 -.951E-01 0.514E+00 0.646E+02 -.225E+00 0.687E-01 -.814E+00 0.338E+00 0.191E-03 0.122E-03 0.568E-03
0.217E+01 0.188E+03 0.497E+02 -.224E+01 -.187E+03 -.514E+02 0.721E-01 -.164E+01 0.173E+01 -.301E-03 0.125E-02 0.174E-03
-.103E+01 -.810E+02 -.382E+01 0.126E+01 0.805E+02 0.330E+01 -.324E+00 0.436E+00 0.553E+00 0.203E-03 0.194E-03 0.284E-03
0.175E+01 0.187E+03 -.502E+02 -.177E+01 -.185E+03 0.520E+02 -.801E-02 -.152E+01 -.180E+01 -.191E-04 0.164E-02 0.236E-03
-.457E+02 -.426E+03 -.220E+01 0.732E+02 0.451E+03 -.269E+01 -.279E+02 -.243E+02 0.519E+01 0.106E-01 -.368E-02 -.376E-02
-.560E+01 -.635E+03 -.816E+01 0.250E+02 0.664E+03 -.487E+01 -.195E+02 -.293E+02 0.129E+02 -.411E-01 -.137E-01 -.880E-02
-.255E+02 0.611E+03 0.524E+02 0.486E+02 -.632E+03 -.594E+02 -.230E+02 0.209E+02 0.673E+01 -.217E-02 0.346E-03 0.819E-02
-.256E+02 0.609E+03 -.521E+02 0.491E+02 -.629E+03 0.588E+02 -.233E+02 0.208E+02 -.659E+01 -.470E-02 -.275E-03 -.764E-02
-.250E+02 0.615E+03 0.527E+02 0.487E+02 -.635E+03 -.596E+02 -.235E+02 0.206E+02 0.664E+01 -.208E-02 -.146E-02 0.547E-02
-.252E+02 0.609E+03 -.525E+02 0.482E+02 -.629E+03 0.593E+02 -.229E+02 0.203E+02 -.653E+01 -.389E-02 -.402E-02 -.883E-02
-.277E+02 -.641E+03 0.788E+02 0.240E+02 0.651E+03 -.119E+03 0.376E+01 -.102E+02 0.401E+02 -.147E-01 0.170E-01 -.157E-01
0.614E+02 -.220E+03 -.347E+02 -.635E+02 0.217E+03 0.365E+02 0.211E+01 0.284E+01 -.156E+01 -.623E-02 -.519E-03 -.406E-03
0.407E+02 0.106E+03 -.314E+02 -.461E+02 -.107E+03 0.362E+02 0.528E+01 0.745E+00 -.474E+01 0.122E-02 0.655E-03 -.855E-03
0.411E+02 0.106E+03 0.311E+02 -.465E+02 -.106E+03 -.359E+02 0.531E+01 0.729E+00 0.474E+01 0.152E-02 0.652E-03 0.112E-02
0.423E+02 0.108E+03 -.307E+02 -.478E+02 -.109E+03 0.355E+02 0.539E+01 0.807E+00 -.470E+01 -.157E-03 0.565E-03 0.226E-03
0.409E+02 0.107E+03 0.308E+02 -.462E+02 -.108E+03 -.355E+02 0.527E+01 0.851E+00 0.472E+01 0.231E-03 0.538E-03 0.758E-04
0.696E+02 -.920E+02 -.440E+02 -.764E+02 0.915E+02 0.482E+02 0.704E+01 0.401E+00 -.408E+01 0.287E-02 -.419E-03 -.170E-02
-.593E+02 -.133E+03 -.470E+02 0.653E+02 0.137E+03 0.520E+02 -.587E+01 -.325E+01 -.495E+01 0.253E-03 0.122E-02 0.233E-03
0.509E+02 -.559E+02 -.558E+02 -.559E+02 0.556E+02 0.608E+02 0.534E+01 0.423E+00 -.535E+01 -.172E-02 -.101E-02 0.175E-02
-----------------------------------------------------------------------------------------------
0.110E+03 -.158E+02 -.418E+02 0.142E-13 0.206E-12 -.121E-12 -.110E+03 0.159E+02 0.419E+02 -.621E-01 -.484E-02 -.318E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.25701 6.26180 1.96381 0.044492 -0.087571 -0.046656
1.31065 8.21372 0.64313 -0.050782 -0.023076 -0.018330
3.16153 6.27000 3.36373 0.051599 -0.048580 0.056382
3.21813 8.23274 4.68543 0.046667 0.015398 0.033684
1.37923 14.18807 1.56383 -0.144838 -0.118245 -0.086760
2.46199 14.28266 4.06901 0.209658 0.047021 -0.018791
1.43399 11.99827 0.68840 -0.089670 0.113476 0.054222
3.30201 12.14290 4.71662 -0.059922 -0.008448 -0.020669
1.34563 10.11008 2.04428 -0.026629 0.020128 0.112260
1.25581 4.26285 0.65554 0.006446 -0.105201 0.019264
3.29104 10.19514 3.35000 0.026899 -0.089733 -0.028746
3.16937 4.26879 4.68213 0.023968 -0.082749 -0.005583
5.08650 6.22703 1.99089 0.037955 -0.049780 -0.052890
5.12624 8.14232 0.62811 0.052486 0.111444 0.080593
7.01587 6.25746 3.36515 -0.019409 0.041730 0.035494
7.04946 8.21035 4.70310 -0.002850 0.086405 -0.049459
0.18092 14.13535 3.57294 -0.250585 -0.049431 0.173592
5.24051 12.08396 0.64797 0.076294 -0.157883 -0.082083
7.19630 12.14076 4.73691 -0.119871 0.051514 -0.287592
5.18398 10.09605 1.94360 0.051477 -0.007994 0.017046
5.08799 4.24492 0.65574 -0.004301 -0.052045 0.066521
7.07335 10.18123 3.37165 -0.092405 -0.072172 0.029754
7.00600 4.26183 4.68117 -0.025839 -0.097252 -0.023632
5.31668 13.30279 1.80623 -0.318026 0.124262 0.297221
7.00419 15.54494 3.94529 -0.160402 -0.149945 -0.131902
1.31748 2.95156 1.73168 0.153633 0.108097 -0.189503
3.23657 2.95932 3.60345 0.125356 0.128612 0.190036
5.15445 2.92196 1.72016 0.100915 0.075878 -0.232984
7.06028 2.95433 3.60060 0.176570 0.088391 0.198073
3.80546 16.05053 1.78146 -0.006879 0.059835 -0.108052
2.94944 15.16306 2.31641 0.020571 0.023494 0.190980
0.56313 2.87823 2.38829 -0.114473 0.020143 0.050934
2.48021 2.88803 2.94961 -0.121063 0.006672 -0.068191
4.39189 2.84029 2.36485 -0.061883 0.051317 0.064735
6.30567 2.86604 2.94559 -0.103973 0.053193 -0.036292
6.16304 15.46715 4.43284 0.202150 -0.117327 0.067459
4.48005 16.41439 2.38145 0.089957 -0.010008 0.040106
4.60661 13.22459 2.49455 0.276706 0.100429 -0.290240
-----------------------------------------------------------------------------------
total drift: 0.018683 0.035689 0.048705
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -207.8341172974 eV
energy without entropy= -207.8361531177 energy(sigma->0) = -207.83479590
d Force = 0.6731137E-02[-0.794E-03, 0.143E-01] d Energy = 0.6909060E-02-0.178E-03
d Force = 0.8649259E+01[ 0.874E+01, 0.856E+01] d Ewald = 0.8649885E+01-0.626E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1243885E-02 (-0.7047364E+00)
number of electron 143.9999907 magnetization
augmentation part -0.5710173 magnetization
free energy = -0.207832868159E+03 energy without entropy= -0.207834897563E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 2) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.1908443E-01 (-0.2110323E-01)
number of electron 143.9999907 magnetization
augmentation part -0.5701757 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8585
0.8585
free energy = -0.207851952586E+03 energy without entropy= -0.207853983375E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 3) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) : 0.7690855E-03 (-0.3054107E-03)
number of electron 143.9999907 magnetization
augmentation part -0.5702388 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5036
1.0612 1.9459
free energy = -0.207851183501E+03 energy without entropy= -0.207853215196E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 4) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) : 0.1206302E-03 (-0.2507707E-03)
number of electron 143.9999907 magnetization
augmentation part -0.5721111 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3831
2.1905 0.9794 0.9794
free energy = -0.207851062871E+03 energy without entropy= -0.207853094725E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 5) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.1187128E-03 (-0.1059389E-03)
number of electron 143.9999907 magnetization
augmentation part -0.5724375 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3566
2.3485 0.8765 1.1006 1.1006
free energy = -0.207851181583E+03 energy without entropy= -0.207853213337E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 6) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.3031837E-06 (-0.1164279E-04)
number of electron 143.9999907 magnetization
augmentation part -0.5715056 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3084
2.3482 0.9759 0.9759 1.1209 1.1209
free energy = -0.207851181887E+03 energy without entropy= -0.207853213810E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 7) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1061941E-05 (-0.1655588E-05)
number of electron 143.9999907 magnetization
augmentation part -0.5715056 magnetization
free energy = -0.207851182949E+03 energy without entropy= -0.207853214965E+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 -88.6464 2 -88.6917 3 -88.6725 4 -88.7102 5 -88.3773
6 -88.3845 7 -88.5677 8 -88.6443 9 -88.5884 10 -89.0402
11 -88.7164 12 -89.0562 13 -88.6380 14 -88.6372 15 -88.6669
16 -88.6776 17 -89.1571 18 -89.1536 19 -88.6389 20 -88.5780
21 -89.0587 22 -88.6984 23 -89.0634 24 -76.0337 25 -75.9573
26 -75.8576 27 -75.8555 28 -75.8735 29 -75.8669 30 -76.8590
31 -32.9053 32 -39.1905 33 -39.1921 34 -39.2264 35 -39.1928
36 -40.1567 37 -40.6491 38 -40.0665
E-fermi : 0.5435 XC(G=0): -5.6167 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3301 2.00000
2 -20.5973 2.00000
3 -20.3192 2.00000
4 -20.1944 2.00000
5 -20.0619 2.00000
6 -20.0482 2.00000
7 -19.5441 2.00000
8 -11.2580 2.00000
9 -10.8068 2.00000
10 -10.3088 2.00000
11 -9.7030 2.00000
12 -9.3661 2.00000
13 -9.2461 2.00000
14 -9.2077 2.00000
15 -8.9709 2.00000
16 -8.8286 2.00000
17 -8.7323 2.00000
18 -8.5349 2.00000
19 -8.1727 2.00000
20 -8.0623 2.00000
21 -8.0503 2.00000
22 -7.8439 2.00000
23 -7.5516 2.00000
24 -7.2006 2.00000
25 -7.0302 2.00000
26 -6.7806 2.00000
27 -6.5011 2.00000
28 -6.2920 2.00000
29 -6.2411 2.00000
30 -5.8994 2.00000
31 -5.6528 2.00000
32 -5.5628 2.00000
33 -5.3444 2.00000
34 -5.2491 2.00000
35 -5.0111 2.00000
36 -4.7407 2.00000
37 -4.6195 2.00000
38 -4.4743 2.00000
39 -4.4092 2.00000
40 -3.9714 2.00000
41 -3.8940 2.00000
42 -3.8860 2.00000
43 -3.8654 2.00000
44 -3.6585 2.00000
45 -3.5774 2.00000
46 -3.5165 2.00000
47 -3.4714 2.00000
48 -3.4601 2.00000
49 -3.3909 2.00000
50 -3.1901 2.00000
51 -2.9973 2.00000
52 -2.9442 2.00000
53 -2.8749 2.00000
54 -2.6221 2.00000
55 -2.5128 2.00000
56 -2.4425 2.00000
57 -2.2197 2.00000
58 -2.1085 2.00000
59 -2.0806 2.00000
60 -1.9955 2.00000
61 -1.6559 2.00000
62 -1.5615 2.00000
63 -1.4629 2.00000
64 -1.3911 2.00000
65 -1.2126 2.00000
66 -1.1457 2.00000
67 -0.8374 2.00000
68 -0.5589 2.00000
69 -0.4461 2.00000
70 -0.3420 2.00000
71 0.0101 2.00107
72 0.3757 1.99859
73 1.3993 -0.00000
74 1.4555 -0.00000
75 1.5632 -0.00000
76 1.6871 -0.00000
77 1.8513 -0.00000
78 1.8744 -0.00000
79 1.9804 -0.00000
80 2.0448 -0.00000
81 2.2399 -0.00000
82 2.4348 -0.00000
83 2.6581 -0.00000
84 2.7724 -0.00000
85 2.9687 -0.00000
86 3.2075 -0.00000
87 3.2384 -0.00000
88 3.3198 -0.00000
89 3.3397 -0.00000
90 3.4264 -0.00000
91 3.5438 -0.00000
92 3.6369 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.3299 2.00000
2 -20.4404 2.00000
3 -20.4330 2.00000
4 -20.3189 2.00000
5 -20.1944 2.00000
6 -19.6962 2.00000
7 -19.6806 2.00000
8 -10.9083 2.00000
9 -10.6626 2.00000
10 -10.5210 2.00000
11 -10.0309 2.00000
12 -9.9156 2.00000
13 -9.5025 2.00000
14 -9.3099 2.00000
15 -9.0903 2.00000
16 -8.6158 2.00000
17 -8.4476 2.00000
18 -8.3062 2.00000
19 -8.2681 2.00000
20 -8.0937 2.00000
21 -7.8336 2.00000
22 -7.4119 2.00000
23 -7.3556 2.00000
24 -7.2386 2.00000
25 -7.1285 2.00000
26 -6.6896 2.00000
27 -6.4110 2.00000
28 -6.3986 2.00000
29 -6.3518 2.00000
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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
19.052 26.585 0.001 0.001 -0.000 0.002 0.001 -0.000
26.585 37.101 0.001 0.001 -0.000 0.002 0.001 -0.001
0.001 0.001 4.275 -0.000 -0.000 7.970 -0.000 -0.000
0.001 0.001 -0.000 4.275 0.000 -0.000 7.970 0.000
-0.000 -0.000 -0.000 0.000 4.275 -0.000 0.000 7.970
0.002 0.002 7.970 -0.000 -0.000 14.871 -0.001 -0.000
0.001 0.001 -0.000 7.970 0.000 -0.001 14.871 0.000
-0.000 -0.001 -0.000 0.000 7.970 -0.000 0.000 14.871
total augmentation occupancy for first ion, spin component: 1
5.597 -2.101 0.017 0.060 0.018 -0.006 -0.019 -0.006
-2.101 0.902 -0.018 -0.049 -0.013 0.005 0.012 0.003
0.017 -0.018 2.992 -0.006 0.018 -0.673 0.004 -0.007
0.060 -0.049 -0.006 2.914 -0.012 0.004 -0.655 0.003
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-0.006 0.003 -0.007 0.003 -0.650 0.002 -0.001 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 54.17790 54.17790 54.17790
Ewald 13134.08540-15831.43490 13051.77862 69.04288 56.00182 -102.47235
Hartree 14566.95524-13323.35266 14428.95988 4.40145 17.84863 -15.49234
E(xc) -533.49312 -534.46377 -532.79007 0.30504 0.06026 -0.27394
Local -29491.05879 27323.55188-29270.57407 -60.28279 -64.17247 100.45778
n-local 695.78364 691.59194 686.43687 1.76304 0.48929 -4.36671
augment -87.94688 -83.35509 -85.48358 -0.92105 -0.41556 1.41984
Kinetic 1663.77918 1695.62724 1661.15383 -16.51405 -9.98554 21.74546
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.2825554 -7.6574596 -6.3406145 -2.2054651 -0.1735731 1.0177463
in kB 3.4775060 -11.6662499 -9.6600174 -3.3600579 -0.2644412 1.5505512
external PRESSURE = -5.9495871 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
-----------------------------------------------------------------------------------------------
0.560E+00 0.912E+02 0.379E+01 -.497E+00 -.914E+02 -.394E+01 -.309E-01 0.186E+00 0.112E+00 0.195E-03 -.763E-03 -.201E-03
0.185E-02 0.864E+01 -.112E+00 -.576E-01 -.871E+01 -.105E+00 0.448E-02 0.439E-01 0.182E+00 -.194E-04 0.637E-04 0.187E-03
0.524E+00 0.903E+02 -.413E+01 -.497E+00 -.907E+02 0.413E+01 0.158E-01 0.384E+00 0.583E-01 0.173E-03 -.118E-02 -.178E-03
0.956E+00 0.744E+01 0.206E+01 -.795E+00 -.748E+01 -.155E+01 -.117E+00 0.591E-01 -.468E+00 0.162E-03 0.330E-03 0.272E-04
0.294E+02 -.311E+03 0.349E+02 -.282E+02 0.313E+03 -.330E+02 -.135E+01 -.209E+01 -.196E+01 -.121E-02 -.128E-04 0.122E-03
-.158E+02 -.320E+03 -.411E+02 0.145E+02 0.322E+03 0.392E+02 0.152E+01 -.233E+01 0.189E+01 -.112E-02 -.976E-03 -.989E-04
0.852E+00 -.167E+03 -.806E+01 -.806E+00 0.167E+03 0.720E+01 -.125E+00 0.165E+00 0.936E+00 -.958E-03 0.169E-03 -.581E-04
-.328E+01 -.182E+03 0.116E+02 0.307E+01 0.182E+03 -.965E+01 0.135E+00 0.359E+00 -.198E+01 0.708E-03 -.571E-03 -.251E-03
0.755E+00 -.756E+02 -.148E+01 -.678E+00 0.763E+02 0.118E+01 -.912E-01 -.706E+00 0.362E+00 -.480E-03 -.240E-04 0.588E-03
0.193E+01 0.187E+03 0.503E+02 -.197E+01 -.185E+03 -.520E+02 0.433E-01 -.154E+01 0.178E+01 0.403E-03 -.174E-02 0.849E-04
0.154E+01 -.821E+02 -.383E+01 -.173E+01 0.816E+02 0.324E+01 0.212E+00 0.425E+00 0.580E+00 0.502E-03 0.193E-03 -.903E-04
0.173E+01 0.186E+03 -.500E+02 -.187E+01 -.184E+03 0.518E+02 0.159E+00 -.136E+01 -.180E+01 0.645E-04 -.266E-02 -.760E-03
0.119E+00 0.936E+02 0.248E+01 -.138E+00 -.938E+02 -.281E+01 0.655E-01 0.170E+00 0.278E+00 -.626E-06 -.827E-03 0.996E-05
0.857E-01 0.147E+02 -.507E+00 -.320E-01 -.145E+02 0.171E+00 -.776E-02 -.726E-01 0.398E+00 0.196E-03 0.306E-03 0.192E-03
0.183E+00 0.907E+02 -.370E+01 -.158E+00 -.910E+02 0.383E+01 -.376E-01 0.409E+00 -.927E-01 -.651E-04 -.662E-03 -.277E-03
-.106E+01 0.890E+01 0.172E+01 0.853E+00 -.879E+01 -.132E+01 0.195E+00 -.672E-01 -.419E+00 0.157E-04 0.941E-03 -.213E-03
-.221E+02 -.247E+03 0.129E+02 0.253E+02 0.245E+03 -.131E+02 -.339E+01 0.157E+01 0.332E+00 -.190E-02 -.103E-02 -.171E-04
0.607E+00 -.130E+03 0.606E+02 -.934E+00 0.128E+03 -.607E+02 0.421E+00 0.170E+01 0.795E-01 0.658E-03 -.124E-03 0.592E-04
0.121E+01 -.178E+03 0.566E+01 -.701E+00 0.178E+03 -.446E+01 -.628E+00 -.311E-01 -.144E+01 -.455E-03 0.160E-03 -.419E-03
-.456E+00 -.636E+02 0.499E-01 0.431E+00 0.644E+02 -.350E+00 0.560E-01 -.812E+00 0.297E+00 0.517E-03 0.541E-03 0.501E-03
0.217E+01 0.188E+03 0.498E+02 -.224E+01 -.186E+03 -.514E+02 0.768E-01 -.160E+01 0.168E+01 -.155E-03 -.153E-02 -.111E-03
-.116E+01 -.810E+02 -.374E+01 0.138E+01 0.805E+02 0.323E+01 -.315E+00 0.426E+00 0.523E+00 -.259E-03 0.568E-03 0.228E-03
0.187E+01 0.187E+03 -.502E+02 -.188E+01 -.185E+03 0.520E+02 -.385E-02 -.150E+01 -.180E+01 0.316E-04 -.124E-02 0.554E-03
-.461E+02 -.425E+03 -.110E+01 0.744E+02 0.449E+03 -.425E+01 -.284E+02 -.240E+02 0.528E+01 -.267E-02 0.166E-02 0.115E-01
-.492E+01 -.635E+03 -.661E+01 0.228E+02 0.665E+03 -.798E+01 -.181E+02 -.296E+02 0.145E+02 -.341E-01 -.164E-01 -.862E-02
-.254E+02 0.610E+03 0.521E+02 0.485E+02 -.631E+03 -.589E+02 -.230E+02 0.208E+02 0.667E+01 0.365E-02 -.509E-03 -.296E-02
-.257E+02 0.608E+03 -.517E+02 0.490E+02 -.629E+03 0.583E+02 -.232E+02 0.207E+02 -.656E+01 0.128E-02 0.666E-04 0.380E-02
-.250E+02 0.615E+03 0.523E+02 0.486E+02 -.635E+03 -.591E+02 -.236E+02 0.207E+02 0.665E+01 0.265E-02 -.303E-02 -.580E-02
-.251E+02 0.609E+03 -.522E+02 0.481E+02 -.629E+03 0.589E+02 -.229E+02 0.204E+02 -.650E+01 0.246E-02 -.519E-02 0.239E-02
-.267E+02 -.639E+03 0.787E+02 0.228E+02 0.649E+03 -.119E+03 0.375E+01 -.990E+01 0.402E+02 -.102E-01 0.121E-01 -.146E-01
0.606E+02 -.221E+03 -.341E+02 -.625E+02 0.219E+03 0.358E+02 0.215E+01 0.288E+01 -.161E+01 -.463E-02 -.192E-02 0.210E-03
0.407E+02 0.106E+03 -.312E+02 -.461E+02 -.107E+03 0.359E+02 0.527E+01 0.762E+00 -.472E+01 0.663E-04 -.497E-03 -.430E-04
0.409E+02 0.106E+03 0.310E+02 -.462E+02 -.106E+03 -.358E+02 0.527E+01 0.743E+00 0.472E+01 0.591E-03 -.391E-03 0.548E-03
0.423E+02 0.108E+03 -.307E+02 -.477E+02 -.109E+03 0.354E+02 0.536E+01 0.802E+00 -.468E+01 -.700E-03 -.546E-03 0.504E-03
0.409E+02 0.107E+03 0.307E+02 -.462E+02 -.108E+03 -.354E+02 0.526E+01 0.847E+00 0.470E+01 -.519E-03 -.625E-03 -.402E-03
0.678E+02 -.911E+02 -.466E+02 -.744E+02 0.905E+02 0.510E+02 0.686E+01 0.495E+00 -.434E+01 0.216E-02 -.805E-03 -.135E-02
-.588E+02 -.134E+03 -.470E+02 0.646E+02 0.137E+03 0.520E+02 -.582E+01 -.329E+01 -.495E+01 0.365E-03 0.734E-03 0.787E-04
0.524E+02 -.565E+02 -.559E+02 -.580E+02 0.562E+02 0.613E+02 0.560E+01 0.379E+00 -.548E+01 0.893E-03 -.593E-03 -.468E-03
-----------------------------------------------------------------------------------------------
0.109E+03 -.164E+02 -.433E+02 -.426E-13 0.568E-13 0.355E-13 -.109E+03 0.164E+02 0.434E+02 -.417E-01 -.260E-01 -.153E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.26128 6.25993 1.96262 0.032050 -0.074599 -0.037136
1.31500 8.21389 0.64516 -0.051475 -0.023633 -0.035955
3.16520 6.26816 3.36391 0.042366 -0.018332 0.060038
3.22316 8.23335 4.68621 0.043769 0.009670 0.044818
1.37114 14.18722 1.56744 -0.130107 -0.123752 -0.089114
2.46316 14.28691 4.06261 0.162912 0.017423 0.015969
1.43466 11.99900 0.68718 -0.081147 0.086129 0.069436
3.30556 12.14725 4.71584 -0.081300 -0.006712 -0.000864
1.34921 10.10854 2.04888 -0.014586 0.061948 0.063786
1.25685 4.26278 0.65451 0.006765 -0.093443 0.008614
3.29662 10.19686 3.35149 0.015707 -0.092246 -0.013671
3.17056 4.26891 4.68235 0.020892 -0.069324 0.009757
5.08945 6.22455 1.99085 0.046078 -0.027977 -0.047358
5.13188 8.14221 0.63034 0.045992 0.108383 0.061385
7.01912 6.25602 3.36480 -0.013563 0.053776 0.038095
7.05445 8.21313 4.70130 -0.006988 0.049139 -0.020524
0.17515 14.13505 3.57585 -0.211340 -0.084597 0.158788
5.24100 12.08164 0.65239 0.093696 -0.066819 -0.038042
7.19606 12.13966 4.73700 -0.121383 0.063740 -0.246654
5.18953 10.09480 1.94777 0.032252 -0.005740 -0.003641
5.08892 4.24468 0.65608 -0.000254 -0.040050 0.030639
7.07696 10.18323 3.37396 -0.087166 -0.081807 0.018679
7.00660 4.25965 4.68110 -0.018029 -0.069554 -0.012629
5.31620 13.30603 1.81174 -0.028258 0.062131 -0.071758
6.97831 15.53367 3.93471 -0.182193 -0.132114 -0.095116
1.31923 2.95302 1.73066 0.124740 0.074075 -0.138848
3.23683 2.96085 3.60450 0.100425 0.088856 0.124244
5.15612 2.92118 1.71730 0.053561 0.046199 -0.159153
7.06224 2.95226 3.60146 0.134340 0.073103 0.151711
3.80050 16.05829 1.77183 -0.166485 -0.104737 0.010488
2.94161 15.16608 2.31280 0.210679 0.227947 0.058798
0.56361 2.87680 2.38714 -0.081303 0.028528 0.024178
2.48040 2.88701 2.94882 -0.084243 0.020720 -0.032363
4.39254 2.83962 2.36288 -0.019598 0.053451 0.033957
6.30601 2.86408 2.94663 -0.066038 0.054702 -0.011373
6.15769 15.44451 4.45564 0.224802 -0.093110 0.047439
4.47103 16.42822 2.37415 0.063414 -0.043780 0.026485
4.60485 13.23648 2.48569 -0.008984 0.072405 -0.003104
-----------------------------------------------------------------------------------
total drift: 0.006476 0.025509 0.044498
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -207.8511829486 eV
energy without entropy= -207.8532149654 energy(sigma->0) = -207.85186029
d Force = 0.1704308E-01[ 0.118E-01, 0.223E-01] d Energy = 0.1706565E-01-0.226E-04
d Force = 0.4108199E+01[ 0.418E+01, 0.404E+01] d Ewald = 0.4108211E+01-0.124E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.017066 1 .order -0.017043 -0.022328 -0.011758
(g-gl).g = 0.683E-01 g.g = 0.679E-01 gl.gl = 0.105E+00
g(Force) = 0.679E-01 g(Stress)= 0.000E+00 ortho =-0.288E-02
gamma = 0.65254
trial = 0.33802
opt step = 0.71400 (harmonic = 0.71400) maximal distance =0.04816175
next E = -207.857699 (d E = -0.02358)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1593671E-01 (-0.8727650E+00)
number of electron 143.9999933 magnetization
augmentation part -0.5715945 magnetization
free energy = -0.207835245181E+03 energy without entropy= -0.207837270316E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 2) ---------------------------------------
eigenvalue-minimisations : 780
total energy-change (2. order) :-0.2342978E-01 (-0.2591741E-01)
number of electron 143.9999932 magnetization
augmentation part -0.5708588 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8556
0.8556
free energy = -0.207858674963E+03 energy without entropy= -0.207860701579E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 3) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) : 0.9622405E-03 (-0.3709102E-03)
number of electron 143.9999932 magnetization
augmentation part -0.5706808 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5070
1.0586 1.9555
free energy = -0.207857712723E+03 energy without entropy= -0.207859740332E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 4) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.1889331E-03 (-0.3246234E-03)
number of electron 143.9999932 magnetization
augmentation part -0.5729652 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3774
2.1807 0.9758 0.9758
free energy = -0.207857523790E+03 energy without entropy= -0.207859551569E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 5) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.1363008E-03 (-0.1303270E-03)
number of electron 143.9999932 magnetization
augmentation part -0.5733526 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3485
2.3456 0.8769 1.0856 1.0856
free energy = -0.207857660090E+03 energy without entropy= -0.207859687755E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 6) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.1102235E-06 (-0.1488053E-04)
number of electron 143.9999932 magnetization
augmentation part -0.5722119 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3037
2.3421 0.9767 0.9767 1.1115 1.1115
free energy = -0.207857660201E+03 energy without entropy= -0.207859688052E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 7) ---------------------------------------
eigenvalue-minimisations : 540
total energy-change (2. order) :-0.2701745E-06 (-0.1912461E-05)
number of electron 143.9999932 magnetization
augmentation part -0.5722119 magnetization
free energy = -0.207857660471E+03 energy without entropy= -0.207859688441E+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 -88.6472 2 -88.6933 3 -88.6762 4 -88.7132 5 -88.3741
6 -88.3902 7 -88.5690 8 -88.6532 9 -88.5941 10 -89.0401
11 -88.7197 12 -89.0558 13 -88.6404 14 -88.6410 15 -88.6706
16 -88.6816 17 -89.1608 18 -89.1618 19 -88.6355 20 -88.5831
21 -89.0609 22 -88.7005 23 -89.0672 24 -76.0241 25 -75.9635
26 -75.8667 27 -75.8613 28 -75.8865 29 -75.8800 30 -76.8059
31 -32.8984 32 -39.1890 33 -39.1833 34 -39.2268 35 -39.1957
36 -40.1191 37 -40.5832 38 -40.1815
E-fermi : 0.5440 XC(G=0): -5.6175 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.2438 2.00000
2 -20.6020 2.00000
3 -20.3495 2.00000
4 -20.1936 2.00000
5 -20.0703 2.00000
6 -20.0536 2.00000
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92 3.6344 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.2436 2.00000
2 -20.4474 2.00000
3 -20.4365 2.00000
4 -20.3492 2.00000
5 -20.1936 2.00000
6 -19.7069 2.00000
7 -19.6876 2.00000
8 -10.9030 2.00000
9 -10.6660 2.00000
10 -10.5178 2.00000
11 -10.0404 2.00000
12 -9.9107 2.00000
13 -9.4458 2.00000
14 -9.3157 2.00000
15 -9.0791 2.00000
16 -8.6231 2.00000
17 -8.4401 2.00000
18 -8.3111 2.00000
19 -8.2740 2.00000
20 -8.0962 2.00000
21 -7.8344 2.00000
22 -7.4120 2.00000
23 -7.3584 2.00000
24 -7.2406 2.00000
25 -7.1315 2.00000
26 -6.6902 2.00000
27 -6.4164 2.00000
28 -6.4009 2.00000
29 -6.3558 2.00000
30 -5.9803 2.00000
31 -5.8169 2.00000
32 -5.4657 2.00000
33 -5.2186 2.00000
34 -5.0570 2.00000
35 -4.6615 2.00000
36 -4.5251 2.00000
37 -4.2824 2.00000
38 -4.2725 2.00000
39 -4.2448 2.00000
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41 -3.9346 2.00000
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53 -2.7828 2.00000
54 -2.7569 2.00000
55 -2.6305 2.00000
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58 -2.2391 2.00000
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60 -2.0452 2.00000
61 -2.0326 2.00000
62 -1.9205 2.00000
63 -1.7720 2.00000
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66 -1.2007 2.00000
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69 -1.0751 2.00000
70 -0.7168 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 -20.5716 2.00000
3 -20.3463 2.00000
4 -20.1945 2.00000
5 -20.0684 2.00000
6 -20.0517 2.00000
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19 -8.4897 2.00000
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22 -7.9355 2.00000
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52 -2.6794 2.00000
53 -2.6502 2.00000
54 -2.4955 2.00000
55 -2.3143 2.00000
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57 -1.8981 2.00000
58 -1.7496 2.00000
59 -1.6756 2.00000
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63 -1.2163 2.00000
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68 -0.6256 2.00000
69 -0.5601 2.00000
70 -0.3738 2.00000
71 -0.2084 2.00000
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k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.2431 2.00000
2 -20.4240 2.00000
3 -20.4131 2.00000
4 -20.3459 2.00000
5 -20.1942 2.00000
6 -19.7342 2.00000
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28 -5.9521 2.00000
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32 -5.3327 2.00000
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92 4.2295 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.053 26.585 0.001 0.001 -0.000 0.002 0.001 -0.000
26.585 37.101 0.001 0.001 -0.000 0.002 0.001 -0.000
0.001 0.001 4.275 -0.000 -0.000 7.970 -0.000 -0.000
0.001 0.001 -0.000 4.275 0.000 -0.000 7.970 0.000
-0.000 -0.000 -0.000 0.000 4.275 -0.000 0.000 7.970
0.002 0.002 7.970 -0.000 -0.000 14.871 -0.001 -0.000
0.001 0.001 -0.000 7.970 0.000 -0.001 14.871 0.000
-0.000 -0.000 -0.000 0.000 7.970 -0.000 0.000 14.871
total augmentation occupancy for first ion, spin component: 1
5.597 -2.101 0.016 0.057 0.018 -0.005 -0.018 -0.006
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0.016 -0.017 2.996 -0.004 0.019 -0.674 0.003 -0.007
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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 54.17790 54.17790 54.17790
Ewald 13126.88175-15828.64703 13051.46034 67.92663 53.83940 -103.16788
Hartree 14561.53700-13320.19151 14426.55073 4.60699 17.12662 -14.79743
E(xc) -533.46462 -534.43120 -532.74878 0.30521 0.05977 -0.27468
Local -29479.27021 27317.56596-29267.00691 -59.54479 -61.37156 99.86930
n-local 695.67164 691.63565 686.41494 1.70923 0.39367 -4.39948
augment -87.89705 -83.35395 -85.53455 -0.91474 -0.39559 1.46139
Kinetic 1664.30127 1695.36250 1660.38750 -16.45537 -9.86801 22.19228
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.9376782 -7.8816893 -6.2988369 -2.3668263 -0.2157239 0.8835072
in kB 2.9520806 -12.0078671 -9.5963686 -3.6058940 -0.3286585 1.3460360
external PRESSURE = -6.2173850 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
-----------------------------------------------------------------------------------------------
0.607E+00 0.910E+02 0.373E+01 -.550E+00 -.913E+02 -.389E+01 -.385E-01 0.209E+00 0.142E+00 0.225E-03 -.955E-03 -.224E-03
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0.129E+00 0.906E+02 -.382E+01 -.110E+00 -.910E+02 0.393E+01 -.223E-01 0.436E+00 -.675E-01 -.742E-04 -.837E-03 -.324E-03
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0.693E+00 -.130E+03 0.598E+02 -.104E+01 0.128E+03 -.600E+02 0.458E+00 0.186E+01 0.208E+00 0.757E-03 -.492E-04 0.159E-03
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-.130E+01 -.810E+02 -.364E+01 0.152E+01 0.805E+02 0.316E+01 -.309E+00 0.413E+00 0.490E+00 -.300E-03 0.757E-03 0.259E-03
0.199E+01 0.187E+03 -.501E+02 -.200E+01 -.185E+03 0.519E+02 -.997E-03 -.147E+01 -.180E+01 0.536E-04 -.215E-02 0.525E-03
-.466E+02 -.424E+03 0.119E+00 0.759E+02 0.448E+03 -.596E+01 -.290E+02 -.237E+02 0.534E+01 -.296E-02 0.184E-02 0.126E-01
-.394E+01 -.636E+03 -.505E+01 0.200E+02 0.665E+03 -.111E+02 -.164E+02 -.298E+02 0.162E+02 -.384E-01 -.196E-01 -.997E-02
-.253E+02 0.610E+03 0.518E+02 0.484E+02 -.631E+03 -.585E+02 -.230E+02 0.207E+02 0.661E+01 0.405E-02 -.217E-02 -.338E-02
-.258E+02 0.608E+03 -.512E+02 0.490E+02 -.629E+03 0.578E+02 -.231E+02 0.206E+02 -.652E+01 0.142E-02 -.142E-02 0.435E-02
-.249E+02 0.615E+03 0.518E+02 0.485E+02 -.636E+03 -.585E+02 -.236E+02 0.208E+02 0.667E+01 0.311E-02 -.506E-02 -.660E-02
-.249E+02 0.609E+03 -.519E+02 0.480E+02 -.630E+03 0.584E+02 -.230E+02 0.204E+02 -.647E+01 0.287E-02 -.755E-02 0.269E-02
-.255E+02 -.638E+03 0.787E+02 0.214E+02 0.647E+03 -.119E+03 0.374E+01 -.954E+01 0.402E+02 -.114E-01 0.127E-01 -.163E-01
0.597E+02 -.222E+03 -.334E+02 -.615E+02 0.220E+03 0.350E+02 0.220E+01 0.293E+01 -.167E+01 -.503E-02 -.231E-02 0.104E-03
0.407E+02 0.107E+03 -.310E+02 -.460E+02 -.107E+03 0.357E+02 0.524E+01 0.781E+00 -.469E+01 0.525E-04 -.836E-03 -.352E-04
0.406E+02 0.106E+03 0.309E+02 -.459E+02 -.107E+03 -.356E+02 0.523E+01 0.759E+00 0.469E+01 0.605E-03 -.707E-03 0.577E-03
0.423E+02 0.108E+03 -.307E+02 -.476E+02 -.109E+03 0.354E+02 0.533E+01 0.797E+00 -.465E+01 -.699E-03 -.884E-03 0.498E-03
0.410E+02 0.107E+03 0.305E+02 -.462E+02 -.108E+03 -.352E+02 0.524E+01 0.842E+00 0.467E+01 -.503E-03 -.977E-03 -.394E-03
0.655E+02 -.900E+02 -.492E+02 -.718E+02 0.894E+02 0.537E+02 0.659E+01 0.592E+00 -.458E+01 0.191E-02 -.102E-02 -.136E-02
-.581E+02 -.134E+03 -.471E+02 0.639E+02 0.137E+03 0.520E+02 -.575E+01 -.333E+01 -.495E+01 0.247E-03 0.650E-03 -.745E-04
0.541E+02 -.572E+02 -.559E+02 -.604E+02 0.570E+02 0.619E+02 0.590E+01 0.324E+00 -.563E+01 0.111E-02 -.710E-03 -.644E-03
-----------------------------------------------------------------------------------------------
0.107E+03 -.170E+02 -.449E+02 0.782E-13 -.597E-12 0.711E-14 -.107E+03 0.170E+02 0.450E+02 -.465E-01 -.430E-01 -.181E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.26602 6.25785 1.96130 0.018410 -0.059438 -0.022894
1.31983 8.21407 0.64741 -0.049686 -0.025371 -0.054514
3.16928 6.26611 3.36411 0.038147 0.009437 0.064745
3.22875 8.23403 4.68708 0.042927 0.008953 0.059434
1.36214 14.18627 1.57145 -0.114661 -0.130992 -0.096329
2.46446 14.29164 4.05550 0.115024 -0.011137 0.060430
1.43540 11.99981 0.68582 -0.070484 0.058345 0.085117
3.30951 12.15208 4.71498 -0.102573 -0.001312 0.022261
1.35319 10.10684 2.05399 0.000463 0.109239 0.010863
1.25802 4.26270 0.65336 0.004551 -0.078503 -0.005428
3.30282 10.19876 3.35315 -0.002866 -0.097915 0.001366
3.17189 4.26905 4.68260 0.017134 -0.051724 0.026821
5.09272 6.22179 1.99081 0.055883 -0.004491 -0.042744
5.13815 8.14208 0.63282 0.040758 0.101351 0.037354
7.02274 6.25442 3.36440 -0.003784 0.059820 0.042429
7.05999 8.21622 4.69931 -0.019020 0.000967 0.017299
0.16873 14.13473 3.57908 -0.166937 -0.118054 0.138619
5.24154 12.07906 0.65730 0.112183 0.038886 0.006996
7.19580 12.13844 4.73709 -0.124691 0.072853 -0.203812
5.19569 10.09342 1.95241 0.014990 -0.001432 -0.024522
5.08996 4.24441 0.65646 0.003997 -0.025842 -0.009608
7.08098 10.18546 3.37654 -0.085613 -0.094520 0.006020
7.00726 4.25723 4.68103 -0.010978 -0.041027 -0.001450
5.31566 13.30962 1.81788 0.320455 -0.010996 -0.486736
6.94952 15.52114 3.92295 -0.279086 -0.128820 -0.000037
1.32118 2.95464 1.72953 0.093144 0.035813 -0.083246
3.23712 2.96255 3.60566 0.073637 0.044695 0.052993
5.15798 2.92031 1.71412 0.002572 0.012598 -0.078832
7.06441 2.94996 3.60242 0.088222 0.056056 0.100774
3.79499 16.06691 1.76112 -0.332906 -0.274942 0.141020
2.93290 15.16944 2.30878 0.412031 0.447805 -0.087151
0.56415 2.87522 2.38586 -0.045726 0.038231 -0.004140
2.48060 2.88587 2.94795 -0.045126 0.036800 0.006296
4.39326 2.83888 2.36069 0.025955 0.055954 0.001023
6.30639 2.86189 2.94779 -0.025127 0.056516 0.015244
6.15174 15.41932 4.48100 0.318581 -0.053113 -0.028888
4.46101 16.44360 2.36603 0.031883 -0.083031 0.009105
4.60290 13.24970 2.47583 -0.351683 0.048344 0.324122
-----------------------------------------------------------------------------------
total drift: -0.003285 0.009844 0.035033
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -207.8576604708 eV
energy without entropy= -207.8596884414 energy(sigma->0) = -207.85833646
d Force = 0.6373493E-02[-0.331E-03, 0.131E-01] d Energy = 0.6477522E-02-0.104E-03
d Force = 0.4733805E+01[ 0.482E+01, 0.465E+01] d Ewald = 0.4734117E+01-0.312E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.3698993E-02 (-0.8113945E+00)
number of electron 143.9999945 magnetization
augmentation part -0.5755164 magnetization
free energy = -0.207853961207E+03 energy without entropy= -0.207856001498E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 2) ---------------------------------------
eigenvalue-minimisations : 788
total energy-change (2. order) :-0.2264594E-01 (-0.2520487E-01)
number of electron 143.9999945 magnetization
augmentation part -0.5745151 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8296
0.8296
free energy = -0.207876607150E+03 energy without entropy= -0.207878641563E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 3) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) : 0.9396966E-03 (-0.4288079E-03)
number of electron 143.9999945 magnetization
augmentation part -0.5718571 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4384
1.1009 1.7758
free energy = -0.207875667453E+03 energy without entropy= -0.207877700922E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 4) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.2931479E-03 (-0.3845820E-03)
number of electron 143.9999945 magnetization
augmentation part -0.5749157 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2822
2.0900 1.0077 0.7488
free energy = -0.207875374305E+03 energy without entropy= -0.207877408072E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 5) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.1035774E-03 (-0.1350324E-03)
number of electron 143.9999945 magnetization
augmentation part -0.5754482 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2698
2.2942 0.8763 0.9542 0.9542
free energy = -0.207875477883E+03 energy without entropy= -0.207877510855E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 6) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) : 0.7013254E-05 (-0.2836193E-04)
number of electron 143.9999945 magnetization
augmentation part -0.5736702 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2759
2.3193 1.0064 1.0064 1.0238 1.0238
free energy = -0.207875470870E+03 energy without entropy= -0.207877503586E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 7) ---------------------------------------
eigenvalue-minimisations : 652
total energy-change (2. order) :-0.2171342E-05 (-0.3730998E-05)
number of electron 143.9999945 magnetization
augmentation part -0.5736702 magnetization
free energy = -0.207875473041E+03 energy without entropy= -0.207877505897E+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 -88.6340 2 -88.6804 3 -88.6652 4 -88.7013 5 -88.3607
6 -88.3880 7 -88.5542 8 -88.6449 9 -88.5836 10 -89.0263
11 -88.7074 12 -89.0416 13 -88.6292 14 -88.6305 15 -88.6604
16 -88.6716 17 -89.1572 18 -89.1488 19 -88.6188 20 -88.5726
21 -89.0504 22 -88.6884 23 -89.0579 24 -76.0123 25 -75.9706
26 -75.8732 27 -75.8606 28 -75.8955 29 -75.8931 30 -76.8392
31 -32.9012 32 -39.1665 33 -39.1557 34 -39.2209 35 -39.1811
36 -40.1494 37 -40.5552 38 -40.1010
E-fermi : 0.5591 XC(G=0): -5.6209 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.2811 2.00000
2 -20.6002 2.00000
3 -20.3132 2.00000
4 -20.2177 2.00000
5 -20.0738 2.00000
6 -20.0529 2.00000
7 -19.5592 2.00000
8 -11.2432 2.00000
9 -10.7841 2.00000
10 -10.2951 2.00000
11 -9.6822 2.00000
12 -9.3320 2.00000
13 -9.2342 2.00000
14 -9.1961 2.00000
15 -8.9638 2.00000
16 -8.8275 2.00000
17 -8.7238 2.00000
18 -8.5227 2.00000
19 -8.1646 2.00000
20 -8.0587 2.00000
21 -8.0370 2.00000
22 -7.8373 2.00000
23 -7.5407 2.00000
24 -7.1990 2.00000
25 -7.0217 2.00000
26 -6.7712 2.00000
27 -6.5020 2.00000
28 -6.2862 2.00000
29 -6.2435 2.00000
30 -5.8932 2.00000
31 -5.6431 2.00000
32 -5.5694 2.00000
33 -5.3349 2.00000
34 -5.2389 2.00000
35 -5.0199 2.00000
36 -4.7145 2.00000
37 -4.6027 2.00000
38 -4.4805 2.00000
39 -4.4060 2.00000
40 -3.9818 2.00000
41 -3.9102 2.00000
42 -3.8964 2.00000
43 -3.8651 2.00000
44 -3.6475 2.00000
45 -3.5940 2.00000
46 -3.5152 2.00000
47 -3.4813 2.00000
48 -3.4618 2.00000
49 -3.4008 2.00000
50 -3.1727 2.00000
51 -2.9877 2.00000
52 -2.9286 2.00000
53 -2.8777 2.00000
54 -2.6147 2.00000
55 -2.5001 2.00000
56 -2.4329 2.00000
57 -2.2170 2.00000
58 -2.0956 2.00000
59 -2.0679 2.00000
60 -1.9956 2.00000
61 -1.6533 2.00000
62 -1.5530 2.00000
63 -1.4518 2.00000
64 -1.3781 2.00000
65 -1.2119 2.00000
66 -1.1379 2.00000
67 -0.8263 2.00000
68 -0.5503 2.00000
69 -0.4333 2.00000
70 -0.3252 2.00000
71 0.0234 2.00101
72 0.3914 1.99859
73 1.4107 -0.00000
74 1.4716 -0.00000
75 1.5761 -0.00000
76 1.6869 -0.00000
77 1.8573 -0.00000
78 1.8828 -0.00000
79 1.9881 -0.00000
80 2.0464 -0.00000
81 2.2408 -0.00000
82 2.4405 -0.00000
83 2.6686 -0.00000
84 2.7804 -0.00000
85 2.9789 -0.00000
86 3.2184 -0.00000
87 3.2439 -0.00000
88 3.3327 -0.00000
89 3.3518 -0.00000
90 3.4311 -0.00000
91 3.5589 -0.00000
92 3.6409 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.2808 2.00000
2 -20.4493 2.00000
3 -20.4326 2.00000
4 -20.3129 2.00000
5 -20.2177 2.00000
6 -19.7147 2.00000
7 -19.6882 2.00000
8 -10.8820 2.00000
9 -10.6557 2.00000
10 -10.4995 2.00000
11 -10.0325 2.00000
12 -9.9003 2.00000
13 -9.4596 2.00000
14 -9.3032 2.00000
15 -9.0677 2.00000
16 -8.6064 2.00000
17 -8.4341 2.00000
18 -8.3055 2.00000
19 -8.2699 2.00000
20 -8.0884 2.00000
21 -7.8239 2.00000
22 -7.3989 2.00000
23 -7.3510 2.00000
24 -7.2290 2.00000
25 -7.1207 2.00000
26 -6.6821 2.00000
27 -6.4111 2.00000
28 -6.3931 2.00000
29 -6.3470 2.00000
30 -5.9766 2.00000
31 -5.8168 2.00000
32 -5.4735 2.00000
33 -5.2234 2.00000
34 -5.0644 2.00000
35 -4.6649 2.00000
36 -4.5498 2.00000
37 -4.2853 2.00000
38 -4.2772 2.00000
39 -4.2399 2.00000
40 -4.1041 2.00000
41 -3.9376 2.00000
42 -3.8263 2.00000
43 -3.8051 2.00000
44 -3.7402 2.00000
45 -3.6871 2.00000
46 -3.6168 2.00000
47 -3.5178 2.00000
48 -3.3994 2.00000
49 -3.2572 2.00000
50 -3.2345 2.00000
51 -2.9489 2.00000
52 -2.8659 2.00000
53 -2.7788 2.00000
54 -2.7457 2.00000
55 -2.6217 2.00000
56 -2.5563 2.00000
57 -2.3568 2.00000
58 -2.2246 2.00000
59 -2.0610 2.00000
60 -2.0333 2.00000
61 -2.0201 2.00000
62 -1.9033 2.00000
63 -1.7630 2.00000
64 -1.6627 2.00000
65 -1.4063 2.00000
66 -1.1869 2.00000
67 -1.1823 2.00000
68 -1.1124 2.00000
69 -1.0586 2.00000
70 -0.7145 2.00000
71 -0.4472 2.00000
72 -0.3716 2.00000
73 1.4183 -0.00000
74 1.5074 -0.00000
75 1.6795 -0.00000
76 1.8624 -0.00000
77 2.0805 -0.00000
78 2.2797 -0.00000
79 2.3642 -0.00000
80 2.7850 -0.00000
81 2.9197 -0.00000
82 2.9941 -0.00000
83 3.2210 -0.00000
84 3.3456 -0.00000
85 3.4293 -0.00000
86 3.4591 -0.00000
87 3.6053 -0.00000
88 3.6666 -0.00000
89 3.8022 -0.00000
90 3.8079 -0.00000
91 3.9654 -0.00000
92 4.2124 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.2807 2.00000
2 -20.5693 2.00000
3 -20.3090 2.00000
4 -20.2196 2.00000
5 -20.0719 2.00000
6 -20.0510 2.00000
7 -19.6018 2.00000
8 -10.7905 2.00000
9 -10.4173 2.00000
10 -10.0144 2.00000
11 -9.6625 2.00000
12 -9.3793 2.00000
13 -9.3071 2.00000
14 -9.2066 2.00000
15 -9.1389 2.00000
16 -9.1237 2.00000
17 -8.9095 2.00000
18 -8.7901 2.00000
19 -8.4774 2.00000
20 -8.2747 2.00000
21 -8.2213 2.00000
22 -7.9265 2.00000
23 -7.6171 2.00000
24 -7.2297 2.00000
25 -7.1206 2.00000
26 -6.8971 2.00000
27 -6.4741 2.00000
28 -6.3211 2.00000
29 -6.1108 2.00000
30 -5.7751 2.00000
31 -5.7432 2.00000
32 -5.7138 2.00000
33 -5.6311 2.00000
34 -5.3724 2.00000
35 -4.9926 2.00000
36 -4.9080 2.00000
37 -4.6661 2.00000
38 -4.5356 2.00000
39 -4.4551 2.00000
40 -4.4468 2.00000
41 -4.2711 2.00000
42 -4.1311 2.00000
43 -3.9180 2.00000
44 -3.7287 2.00000
45 -3.6721 2.00000
46 -3.5346 2.00000
47 -3.3951 2.00000
48 -3.3796 2.00000
49 -3.3308 2.00000
50 -3.0644 2.00000
51 -2.7901 2.00000
52 -2.6698 2.00000
53 -2.6405 2.00000
54 -2.4845 2.00000
55 -2.3015 2.00000
56 -2.0731 2.00000
57 -1.8883 2.00000
58 -1.7379 2.00000
59 -1.6671 2.00000
60 -1.6117 2.00000
61 -1.5702 2.00000
62 -1.2826 2.00000
63 -1.2061 2.00000
64 -1.0817 2.00000
65 -0.9521 2.00000
66 -0.7926 2.00000
67 -0.6744 2.00000
68 -0.6138 2.00000
69 -0.5482 2.00000
70 -0.3588 2.00000
71 -0.1977 2.00000
72 -0.0950 2.00004
73 1.5838 -0.00000
74 1.6493 -0.00000
75 2.0746 -0.00000
76 2.2016 -0.00000
77 2.2953 -0.00000
78 2.3767 -0.00000
79 2.4660 -0.00000
80 2.5078 -0.00000
81 2.6070 -0.00000
82 2.7322 -0.00000
83 2.7892 -0.00000
84 2.9601 -0.00000
85 3.1787 -0.00000
86 3.2929 -0.00000
87 3.3854 -0.00000
88 3.4205 -0.00000
89 3.5219 -0.00000
90 3.7924 -0.00000
91 3.8976 -0.00000
92 3.9410 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.2803 2.00000
2 -20.4256 2.00000
3 -20.4088 2.00000
4 -20.3086 2.00000
5 -20.2194 2.00000
6 -19.7422 2.00000
7 -19.7155 2.00000
8 -10.4760 2.00000
9 -10.2322 2.00000
10 -10.1316 2.00000
11 -9.7537 2.00000
12 -9.7020 2.00000
13 -9.4410 2.00000
14 -9.3204 2.00000
15 -9.1451 2.00000
16 -8.9478 2.00000
17 -8.9269 2.00000
18 -8.8964 2.00000
19 -8.8316 2.00000
20 -8.3582 2.00000
21 -8.3495 2.00000
22 -8.1433 2.00000
23 -7.6171 2.00000
24 -7.1543 2.00000
25 -7.1215 2.00000
26 -6.6060 2.00000
27 -6.2768 2.00000
28 -5.9431 2.00000
29 -5.7236 2.00000
30 -5.6376 2.00000
31 -5.4661 2.00000
32 -5.3248 2.00000
33 -5.3033 2.00000
34 -5.0985 2.00000
35 -4.9125 2.00000
36 -4.7697 2.00000
37 -4.5427 2.00000
38 -4.4509 2.00000
39 -4.3272 2.00000
40 -4.2148 2.00000
41 -4.0660 2.00000
42 -4.0340 2.00000
43 -4.0119 2.00000
44 -3.9507 2.00000
45 -3.7716 2.00000
46 -3.6826 2.00000
47 -3.3890 2.00000
48 -3.3158 2.00000
49 -3.2971 2.00000
50 -3.1567 2.00000
51 -3.0811 2.00000
52 -3.0218 2.00000
53 -2.9036 2.00000
54 -2.7150 2.00000
55 -2.6875 2.00000
56 -2.5244 2.00000
57 -2.3273 2.00000
58 -2.1418 2.00000
59 -2.0765 2.00000
60 -1.9440 2.00000
61 -1.7272 2.00000
62 -1.5278 2.00000
63 -1.4875 2.00000
64 -1.3619 2.00000
65 -1.2510 2.00000
66 -1.0386 2.00000
67 -0.9644 2.00000
68 -0.8699 2.00000
69 -0.6131 2.00000
70 -0.4921 2.00000
71 -0.3065 2.00000
72 -0.0459 2.00016
73 1.7711 -0.00000
74 2.0831 -0.00000
75 2.4165 -0.00000
76 2.5393 -0.00000
77 2.5736 -0.00000
78 2.6794 -0.00000
79 2.7771 -0.00000
80 2.8776 -0.00000
81 3.0125 -0.00000
82 3.0815 -0.00000
83 3.2873 -0.00000
84 3.3860 -0.00000
85 3.4964 -0.00000
86 3.6222 -0.00000
87 3.7314 -0.00000
88 3.9070 -0.00000
89 3.9779 -0.00000
90 4.0675 -0.00000
91 4.1418 -0.00000
92 4.2419 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.051 26.583 0.001 0.001 -0.000 0.002 0.001 -0.000
26.583 37.098 0.001 0.001 -0.000 0.002 0.001 -0.000
0.001 0.001 4.275 -0.000 -0.000 7.970 -0.000 -0.000
0.001 0.001 -0.000 4.275 0.000 -0.000 7.970 0.000
-0.000 -0.000 -0.000 0.000 4.274 -0.000 0.000 7.970
0.002 0.002 7.970 -0.000 -0.000 14.870 -0.001 -0.000
0.001 0.001 -0.000 7.970 0.000 -0.001 14.870 0.000
-0.000 -0.000 -0.000 0.000 7.970 -0.000 0.000 14.870
total augmentation occupancy for first ion, spin component: 1
5.590 -2.097 0.013 0.054 0.018 -0.004 -0.017 -0.006
-2.097 0.901 -0.017 -0.047 -0.012 0.004 0.012 0.003
0.013 -0.017 2.997 -0.001 0.019 -0.674 0.002 -0.007
0.054 -0.047 -0.001 2.910 -0.008 0.003 -0.653 0.002
0.018 -0.012 0.019 -0.008 2.914 -0.007 0.002 -0.647
-0.004 0.004 -0.674 0.003 -0.007 0.160 -0.001 0.002
-0.017 0.012 0.002 -0.653 0.002 -0.001 0.155 -0.001
-0.006 0.003 -0.007 0.002 -0.647 0.002 -0.001 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 54.17790 54.17790 54.17790
Ewald 13121.94390-15827.61057 13055.04396 67.65047 51.22132 -104.15533
Hartree 14560.84455-13322.48447 14430.26057 4.82312 16.56434 -14.20267
E(xc) -533.41927 -534.40140 -532.69667 0.30743 0.05580 -0.27500
Local -29474.67253 27319.25790-29273.83367 -59.51922 -58.50306 99.71463
n-local 695.48589 691.92954 686.49476 1.61661 0.36605 -4.44208
augment -87.83986 -83.38095 -85.58191 -0.89945 -0.38060 1.48996
Kinetic 1664.75919 1695.04883 1659.66797 -16.30526 -9.66790 22.56915
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.2797658 -7.4632270 -6.4670855 -2.3263054 -0.3440569 0.6986553
in kB 1.9497416 -11.3703337 -9.8526978 -3.5441597 -0.5241757 1.0644114
external PRESSURE = -6.4244300 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
-----------------------------------------------------------------------------------------------
0.612E+00 0.909E+02 0.364E+01 -.563E+00 -.912E+02 -.382E+01 -.443E-01 0.238E+00 0.176E+00 0.124E-03 -.419E-03 -.239E-03
-.766E-01 0.850E+01 -.930E-01 0.361E-01 -.858E+01 -.126E+00 -.245E-02 0.634E-01 0.163E+00 -.268E-03 0.147E-03 -.911E-05
0.572E+00 0.898E+02 -.420E+01 -.537E+00 -.902E+02 0.421E+01 0.640E-03 0.503E+00 0.532E-01 0.222E-03 -.720E-03 -.488E-04
0.103E+01 0.747E+01 0.205E+01 -.874E+00 -.747E+01 -.151E+01 -.126E+00 0.779E-03 -.480E+00 0.275E-03 0.424E-03 -.950E-04
0.285E+02 -.311E+03 0.347E+02 -.274E+02 0.313E+03 -.330E+02 -.114E+01 -.201E+01 -.179E+01 -.191E-02 0.248E-02 -.122E-02
-.145E+02 -.320E+03 -.415E+02 0.132E+02 0.323E+03 0.397E+02 0.130E+01 -.246E+01 0.191E+01 -.256E-04 0.266E-02 0.133E-02
0.177E+00 -.167E+03 -.787E+01 -.159E+00 0.167E+03 0.700E+01 -.892E-01 0.200E-01 0.939E+00 -.150E-02 0.381E-03 0.175E-03
-.273E+01 -.183E+03 0.114E+02 0.253E+01 0.182E+03 -.940E+01 0.104E+00 0.408E+00 -.196E+01 0.690E-03 -.271E-03 -.143E-03
0.358E+00 -.756E+02 -.116E+01 -.277E+00 0.763E+02 0.873E+00 -.718E-01 -.616E+00 0.251E+00 -.843E-03 -.419E-03 0.734E-03
0.231E+01 0.186E+03 0.507E+02 -.233E+01 -.185E+03 -.524E+02 0.274E-01 -.144E+01 0.168E+01 0.493E-03 -.301E-02 0.224E-03
0.183E+01 -.823E+02 -.393E+01 -.201E+01 0.817E+02 0.334E+01 0.160E+00 0.464E+00 0.606E+00 0.586E-03 -.755E-03 -.397E-04
0.162E+01 0.185E+03 -.504E+02 -.179E+01 -.184E+03 0.521E+02 0.181E+00 -.125E+01 -.169E+01 0.959E-04 -.399E-02 -.984E-03
0.644E-01 0.935E+02 0.250E+01 -.699E-01 -.937E+02 -.280E+01 0.629E-01 0.227E+00 0.268E+00 0.941E-04 -.289E-03 0.986E-04
0.938E-01 0.148E+02 -.475E+00 -.551E-01 -.146E+02 0.105E+00 -.209E-02 -.103E+00 0.388E+00 0.446E-03 0.735E-03 0.183E-03
0.413E-01 0.905E+02 -.392E+01 -.309E-01 -.909E+02 0.400E+01 -.456E-02 0.451E+00 -.466E-01 -.161E-03 0.143E-05 -.317E-03
-.117E+01 0.919E+01 0.165E+01 0.969E+00 -.902E+01 -.122E+01 0.173E+00 -.212E+00 -.379E+00 -.149E-03 0.134E-02 -.287E-03
-.269E+02 -.248E+03 0.108E+02 0.299E+02 0.246E+03 -.111E+02 -.299E+01 0.161E+01 0.336E+00 -.314E-02 0.695E-03 0.304E-03
0.118E+01 -.129E+03 0.595E+02 -.152E+01 0.127E+03 -.597E+02 0.441E+00 0.183E+01 0.182E+00 0.183E-02 -.762E-04 -.875E-03
0.698E+00 -.177E+03 0.506E+01 -.168E+00 0.177E+03 -.390E+01 -.632E+00 -.889E-01 -.129E+01 -.943E-03 0.495E-03 -.498E-03
-.171E+00 -.633E+02 0.320E+00 0.145E+00 0.641E+02 -.580E+00 0.140E-01 -.790E+00 0.218E+00 0.109E-02 -.419E-03 0.650E-03
0.215E+01 0.187E+03 0.500E+02 -.223E+01 -.186E+03 -.516E+02 0.928E-01 -.150E+01 0.155E+01 -.128E-03 -.304E-02 0.181E-03
-.151E+01 -.809E+02 -.358E+01 0.173E+01 0.804E+02 0.310E+01 -.280E+00 0.417E+00 0.465E+00 -.573E-03 0.816E-04 0.240E-03
0.217E+01 0.187E+03 -.502E+02 -.217E+01 -.185E+03 0.520E+02 0.400E-02 -.138E+01 -.177E+01 0.142E-03 -.281E-02 0.335E-03
-.457E+02 -.424E+03 -.396E-01 0.749E+02 0.447E+03 -.530E+01 -.291E+02 -.235E+02 0.503E+01 0.107E-01 0.376E-02 -.634E-02
-.355E+01 -.636E+03 -.310E+01 0.183E+02 0.666E+03 -.148E+02 -.148E+02 -.300E+02 0.179E+02 -.408E-01 -.994E-02 -.441E-02
-.251E+02 0.610E+03 0.511E+02 0.480E+02 -.631E+03 -.575E+02 -.229E+02 0.206E+02 0.648E+01 0.553E-02 -.283E-02 -.646E-02
-.257E+02 0.608E+03 -.505E+02 0.487E+02 -.629E+03 0.568E+02 -.230E+02 0.206E+02 -.641E+01 0.318E-02 -.210E-02 0.620E-02
-.250E+02 0.615E+03 0.511E+02 0.484E+02 -.636E+03 -.578E+02 -.235E+02 0.208E+02 0.671E+01 0.289E-02 -.604E-02 -.818E-02
-.247E+02 0.610E+03 -.511E+02 0.477E+02 -.630E+03 0.575E+02 -.230E+02 0.204E+02 -.639E+01 0.470E-02 -.746E-02 0.602E-02
-.258E+02 -.639E+03 0.793E+02 0.223E+02 0.648E+03 -.119E+03 0.348E+01 -.949E+01 0.402E+02 -.233E-01 0.102E-01 -.115E-01
0.611E+02 -.222E+03 -.342E+02 -.630E+02 0.219E+03 0.359E+02 0.209E+01 0.283E+01 -.169E+01 -.365E-03 0.590E-02 -.186E-02
0.405E+02 0.107E+03 -.307E+02 -.457E+02 -.107E+03 0.352E+02 0.518E+01 0.790E+00 -.462E+01 -.541E-04 -.117E-02 0.688E-05
0.403E+02 0.106E+03 0.307E+02 -.454E+02 -.107E+03 -.352E+02 0.516E+01 0.768E+00 0.464E+01 0.805E-03 -.984E-03 0.780E-03
0.421E+02 0.108E+03 -.307E+02 -.474E+02 -.109E+03 0.353E+02 0.530E+01 0.786E+00 -.463E+01 -.427E-03 -.117E-02 0.254E-03
0.409E+02 0.107E+03 0.303E+02 -.460E+02 -.108E+03 -.348E+02 0.519E+01 0.831E+00 0.461E+01 -.465E-03 -.130E-02 -.345E-03
0.637E+02 -.892E+02 -.520E+02 -.700E+02 0.884E+02 0.569E+02 0.646E+01 0.689E+00 -.490E+01 0.145E-02 0.811E-03 -.127E-02
-.576E+02 -.135E+03 -.466E+02 0.632E+02 0.138E+03 0.513E+02 -.564E+01 -.334E+01 -.485E+01 -.246E-03 0.213E-02 -.621E-04
0.543E+02 -.580E+02 -.549E+02 -.603E+02 0.579E+02 0.605E+02 0.584E+01 0.237E+00 -.546E+01 -.221E-03 -.853E-04 0.552E-03
-----------------------------------------------------------------------------------------------
0.106E+03 -.175E+02 -.463E+02 -.107E-12 0.924E-12 -.142E-13 -.106E+03 0.175E+02 0.464E+02 -.403E-01 -.170E-01 -.269E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.27041 6.25521 1.95983 0.004443 -0.037580 -0.004516
1.32337 8.21388 0.64862 -0.043485 -0.016127 -0.055925
3.17336 6.26445 3.36518 0.035136 0.032789 0.054798
3.23422 8.23475 4.68866 0.033642 -0.001524 0.063369
1.35269 14.18363 1.57362 -0.045160 -0.057263 -0.035665
2.46719 14.29562 4.05012 0.049853 -0.014060 0.054444
1.43507 12.00132 0.68581 -0.073730 0.022523 0.071635
3.31153 12.15627 4.71453 -0.096101 -0.017931 0.045686
1.35668 10.10686 2.05860 0.007655 0.119164 -0.038898
1.25909 4.26155 0.65229 0.002941 -0.026523 -0.044932
3.30820 10.19907 3.35462 -0.020366 -0.083431 0.014344
3.17328 4.26846 4.68318 0.011882 -0.006571 0.060109
5.09636 6.21932 1.99018 0.057157 0.019659 -0.030221
5.14419 8.14337 0.63550 0.036748 0.079393 0.016982
7.02584 6.25385 3.36464 0.005403 0.057183 0.037502
7.06457 8.21893 4.69780 -0.026294 -0.038591 0.049490
0.16082 14.13281 3.58382 -0.061420 -0.113650 0.065973
5.24357 12.07734 0.66169 0.096816 0.054245 -0.030242
7.19384 12.13838 4.73436 -0.102753 0.049645 -0.129217
5.20128 10.09219 1.95612 -0.011130 0.011630 -0.040994
5.09092 4.24381 0.65666 0.011672 0.008454 -0.060934
7.08331 10.18610 3.37886 -0.066413 -0.090934 -0.010109
7.00769 4.25455 4.68094 0.001026 0.025253 0.034754
5.31963 13.31261 1.81649 0.138933 -0.026791 -0.310037
6.92052 15.50841 3.91267 -0.160983 -0.114495 -0.050075
1.32417 2.95655 1.72740 0.002272 -0.041027 0.051612
3.23840 2.96466 3.60741 0.003422 -0.023556 -0.069192
5.15964 2.91972 1.71025 -0.047525 -0.040541 0.028350
7.06752 2.94873 3.60465 -0.008429 -0.001964 -0.030268
3.78557 16.07063 1.75372 -0.045118 -0.023669 0.178865
2.93101 15.17858 2.30407 0.163366 0.212250 -0.015321
0.56399 2.87436 2.38468 0.042792 0.050724 -0.071931
2.48016 2.88538 2.94728 0.033940 0.054554 0.072762
4.39424 2.83900 2.35879 0.073241 0.057363 -0.035960
6.30637 2.86077 2.94901 0.060734 0.060219 0.076879
6.15096 15.39661 4.50273 0.197047 -0.037523 0.046373
4.45270 16.45588 2.35908 -0.089213 -0.165323 -0.117493
4.59632 13.26190 2.47171 -0.171996 0.064025 0.158004
-----------------------------------------------------------------------------------
total drift: 0.010424 0.011886 0.025638
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -207.8754730409 eV
energy without entropy= -207.8775058971 energy(sigma->0) = -207.87615066
d Force = 0.1784695E-01[ 0.118E-01, 0.239E-01] d Energy = 0.1781257E-01 0.344E-04
d Force = 0.3180012E+00[ 0.393E+00, 0.243E+00] d Ewald = 0.3177389E+00 0.262E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.017813 1 .order -0.017847 -0.023927 -0.011767
(g-gl).g = 0.777E-01 g.g = 0.844E-01 gl.gl = 0.679E-01
g(Force) = 0.844E-01 g(Stress)= 0.000E+00 ortho =-0.881E-03
gamma = 1.14417
trial = 0.28681
opt step = 0.56436 (harmonic = 0.56436) maximal distance =0.04277021
next E = -207.881201 (d E = -0.02354)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1402884E-01 (-0.7605535E+00)
number of electron 143.9999979 magnetization
augmentation part -0.5770867 magnetization
free energy = -0.207861442031E+03 energy without entropy= -0.207863488680E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 2) ---------------------------------------
eigenvalue-minimisations : 788
total energy-change (2. order) :-0.2102110E-01 (-0.2337926E-01)
number of electron 143.9999979 magnetization
augmentation part -0.5764307 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8299
0.8299
free energy = -0.207882463135E+03 energy without entropy= -0.207884503462E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 3) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) : 0.8648594E-03 (-0.3791062E-03)
number of electron 143.9999979 magnetization
augmentation part -0.5737632 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4737
1.0829 1.8645
free energy = -0.207881598276E+03 energy without entropy= -0.207883637422E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 4) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.2821601E-03 (-0.3764477E-03)
number of electron 143.9999979 magnetization
augmentation part -0.5767025 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2816
2.1168 1.0099 0.7181
free energy = -0.207881316116E+03 energy without entropy= -0.207883355505E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 5) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.9395637E-04 (-0.1312045E-03)
number of electron 143.9999979 magnetization
augmentation part -0.5772463 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2612
2.2979 0.8797 0.9336 0.9336
free energy = -0.207881410072E+03 energy without entropy= -0.207883448673E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 6) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.9288337E-05 (-0.2686843E-04)
number of electron 143.9999979 magnetization
augmentation part -0.5755152 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2612
2.3119 0.9902 0.9902 1.0069 1.0069
free energy = -0.207881400784E+03 energy without entropy= -0.207883439104E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 7) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.3296100E-05 (-0.3468750E-05)
number of electron 143.9999979 magnetization
augmentation part -0.5755152 magnetization
free energy = -0.207881404080E+03 energy without entropy= -0.207883442529E+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 -88.6203 2 -88.6670 3 -88.6536 4 -88.6889 5 -88.3470
6 -88.3854 7 -88.5390 8 -88.6360 9 -88.5726 10 -89.0119
11 -88.6946 12 -89.0268 13 -88.6174 14 -88.6195 15 -88.6496
16 -88.6610 17 -89.1525 18 -89.1353 19 -88.6019 20 -88.5615
21 -89.0391 22 -88.6758 23 -89.0478 24 -75.9977 25 -75.9754
26 -75.8785 27 -75.8594 28 -75.9034 29 -75.9046 30 -76.8721
31 -32.9036 32 -39.1440 33 -39.1282 34 -39.2139 35 -39.1662
36 -40.1549 37 -40.5302 38 -40.0203
E-fermi : 0.5748 XC(G=0): -5.6254 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3186 2.00000
2 -20.5975 2.00000
3 -20.2808 2.00000
4 -20.2230 2.00000
5 -20.0762 2.00000
6 -20.0514 2.00000
7 -19.5634 2.00000
8 -11.2278 2.00000
9 -10.7643 2.00000
10 -10.2811 2.00000
11 -9.6772 2.00000
12 -9.3385 2.00000
13 -9.2204 2.00000
14 -9.1853 2.00000
15 -8.9500 2.00000
16 -8.8186 2.00000
17 -8.7125 2.00000
18 -8.5096 2.00000
19 -8.1516 2.00000
20 -8.0506 2.00000
21 -8.0223 2.00000
22 -7.8268 2.00000
23 -7.5246 2.00000
24 -7.1919 2.00000
25 -7.0123 2.00000
26 -6.7597 2.00000
27 -6.4965 2.00000
28 -6.2787 2.00000
29 -6.2400 2.00000
30 -5.8866 2.00000
31 -5.6373 2.00000
32 -5.5769 2.00000
33 -5.3317 2.00000
34 -5.2337 2.00000
35 -5.0200 2.00000
36 -4.7074 2.00000
37 -4.6218 2.00000
38 -4.4845 2.00000
39 -4.4122 2.00000
40 -3.9921 2.00000
41 -3.9151 2.00000
42 -3.8991 2.00000
43 -3.8631 2.00000
44 -3.6406 2.00000
45 -3.5972 2.00000
46 -3.5113 2.00000
47 -3.4816 2.00000
48 -3.4586 2.00000
49 -3.3981 2.00000
50 -3.1601 2.00000
51 -2.9757 2.00000
52 -2.9137 2.00000
53 -2.8730 2.00000
54 -2.6044 2.00000
55 -2.4858 2.00000
56 -2.4199 2.00000
57 -2.2095 2.00000
58 -2.0827 2.00000
59 -2.0546 2.00000
60 -1.9894 2.00000
61 -1.6438 2.00000
62 -1.5401 2.00000
63 -1.4370 2.00000
64 -1.3643 2.00000
65 -1.2049 2.00000
66 -1.1257 2.00000
67 -0.8121 2.00000
68 -0.5370 2.00000
69 -0.4171 2.00000
70 -0.3095 2.00000
71 0.0395 2.00101
72 0.4071 1.99851
73 1.4229 -0.00000
74 1.4858 -0.00000
75 1.5895 -0.00000
76 1.6977 -0.00000
77 1.8701 -0.00000
78 1.8956 -0.00000
79 1.9999 -0.00000
80 2.0553 -0.00000
81 2.2472 -0.00000
82 2.4486 -0.00000
83 2.6804 -0.00000
84 2.7913 -0.00000
85 2.9902 -0.00000
86 3.2296 -0.00000
87 3.2540 -0.00000
88 3.3454 -0.00000
89 3.3653 -0.00000
90 3.4426 -0.00000
91 3.5700 -0.00000
92 3.6486 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.3184 2.00000
2 -20.4502 2.00000
3 -20.4280 2.00000
4 -20.2803 2.00000
5 -20.2231 2.00000
6 -19.7218 2.00000
7 -19.6873 2.00000
8 -10.8604 2.00000
9 -10.6446 2.00000
10 -10.4803 2.00000
11 -10.0238 2.00000
12 -9.8894 2.00000
13 -9.4722 2.00000
14 -9.2897 2.00000
15 -9.0526 2.00000
16 -8.5876 2.00000
17 -8.4216 2.00000
18 -8.2989 2.00000
19 -8.2648 2.00000
20 -8.0794 2.00000
21 -7.8093 2.00000
22 -7.3854 2.00000
23 -7.3426 2.00000
24 -7.2167 2.00000
25 -7.1085 2.00000
26 -6.6732 2.00000
27 -6.4050 2.00000
28 -6.3842 2.00000
29 -6.3372 2.00000
30 -5.9726 2.00000
31 -5.8158 2.00000
32 -5.4812 2.00000
33 -5.2285 2.00000
34 -5.0698 2.00000
35 -4.6671 2.00000
36 -4.5764 2.00000
37 -4.2906 2.00000
38 -4.2786 2.00000
39 -4.2318 2.00000
40 -4.1024 2.00000
41 -3.9397 2.00000
42 -3.8231 2.00000
43 -3.8103 2.00000
44 -3.7394 2.00000
45 -3.6772 2.00000
46 -3.6099 2.00000
47 -3.5071 2.00000
48 -3.3894 2.00000
49 -3.2522 2.00000
50 -3.2358 2.00000
51 -2.9393 2.00000
52 -2.8522 2.00000
53 -2.7734 2.00000
54 -2.7332 2.00000
55 -2.6120 2.00000
56 -2.5493 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
19.049 26.581 0.001 0.001 -0.000 0.002 0.001 -0.000
26.581 37.094 0.001 0.001 -0.000 0.002 0.001 -0.000
0.001 0.001 4.274 -0.000 -0.000 7.969 -0.000 -0.000
0.001 0.001 -0.000 4.274 0.000 -0.000 7.969 0.000
-0.000 -0.000 -0.000 0.000 4.274 -0.000 0.000 7.969
0.002 0.002 7.969 -0.000 -0.000 14.869 -0.001 -0.000
0.001 0.001 -0.000 7.969 0.000 -0.001 14.869 0.000
-0.000 -0.000 -0.000 0.000 7.969 -0.000 0.000 14.869
total augmentation occupancy for first ion, spin component: 1
5.585 -2.094 0.012 0.051 0.018 -0.004 -0.016 -0.006
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0.012 -0.016 2.999 0.002 0.019 -0.674 0.001 -0.007
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-0.006 0.003 -0.007 0.001 -0.645 0.002 -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 54.17790 54.17790 54.17790
Ewald 13116.86185-15826.60097 13058.66441 67.30854 48.62242 -104.61814
Hartree 14559.97843-13324.63297 14433.81549 4.98378 16.02801 -13.55104
E(xc) -533.36811 -534.36479 -532.63825 0.30902 0.05189 -0.27396
Local -29469.79293 27320.82469-29280.52396 -59.38969 -55.68916 99.13658
n-local 695.35063 692.24312 686.60450 1.52992 0.34186 -4.50188
augment -87.78583 -83.41124 -85.63331 -0.88316 -0.36528 1.51058
Kinetic 1665.19303 1694.70892 1658.90905 -16.14431 -9.45212 22.84059
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.6149825 -7.0553376 -6.6241796 -2.2858937 -0.4623677 0.5427234
in kB 0.9369347 -10.7489083 -10.0920330 -3.4825919 -0.7044238 0.8268468
external PRESSURE = -6.6346689 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
-----------------------------------------------------------------------------------------------
0.617E+00 0.908E+02 0.356E+01 -.576E+00 -.911E+02 -.376E+01 -.451E-01 0.268E+00 0.205E+00 0.123E-03 -.424E-03 -.277E-03
-.138E+00 0.843E+01 -.126E+00 0.104E+00 -.852E+01 -.959E-01 0.314E-03 0.788E-01 0.167E+00 -.292E-03 0.815E-04 -.918E-05
0.602E+00 0.895E+02 -.421E+01 -.563E+00 -.900E+02 0.422E+01 -.644E-02 0.557E+00 0.432E-01 0.225E-03 -.726E-03 -.381E-04
0.109E+01 0.750E+01 0.203E+01 -.932E+00 -.748E+01 -.148E+01 -.136E+00 -.296E-01 -.485E+00 0.287E-03 0.365E-03 -.901E-04
0.279E+02 -.311E+03 0.344E+02 -.269E+02 0.313E+03 -.327E+02 -.991E+00 -.191E+01 -.164E+01 -.187E-02 0.296E-02 -.125E-02
-.137E+02 -.320E+03 -.415E+02 0.125E+02 0.323E+03 0.397E+02 0.117E+01 -.249E+01 0.183E+01 0.162E-03 0.328E-02 0.136E-02
-.147E+00 -.167E+03 -.772E+01 0.159E+00 0.167E+03 0.687E+01 -.869E-01 -.630E-01 0.913E+00 -.158E-02 0.262E-03 0.212E-03
-.246E+01 -.183E+03 0.113E+02 0.228E+01 0.183E+03 -.931E+01 0.944E-01 0.419E+00 -.195E+01 0.780E-03 -.367E-03 -.140E-03
0.160E+00 -.756E+02 -.102E+01 -.759E-01 0.763E+02 0.733E+00 -.713E-01 -.596E+00 0.201E+00 -.900E-03 -.574E-03 0.749E-03
0.252E+01 0.186E+03 0.510E+02 -.254E+01 -.185E+03 -.527E+02 0.173E-01 -.136E+01 0.161E+01 0.498E-03 -.291E-02 0.198E-03
0.196E+01 -.823E+02 -.397E+01 -.214E+01 0.818E+02 0.338E+01 0.143E+00 0.489E+00 0.615E+00 0.641E-03 -.920E-03 -.564E-04
0.160E+01 0.185E+03 -.506E+02 -.178E+01 -.183E+03 0.523E+02 0.189E+00 -.118E+01 -.164E+01 0.817E-04 -.381E-02 -.896E-03
0.609E-01 0.935E+02 0.252E+01 -.587E-01 -.937E+02 -.280E+01 0.574E-01 0.258E+00 0.259E+00 0.898E-04 -.265E-03 0.802E-04
0.124E+00 0.148E+02 -.469E+00 -.905E-01 -.146E+02 0.838E-01 0.263E-02 -.130E+00 0.379E+00 0.464E-03 0.703E-03 0.186E-03
-.429E-01 0.905E+02 -.401E+01 0.453E-01 -.909E+02 0.407E+01 0.204E-01 0.463E+00 -.282E-01 -.176E-03 0.287E-04 -.321E-03
-.124E+01 0.934E+01 0.161E+01 0.104E+01 -.914E+01 -.117E+01 0.161E+00 -.280E+00 -.364E+00 -.178E-03 0.133E-02 -.285E-03
-.293E+02 -.249E+03 0.983E+01 0.321E+02 0.247E+03 -.102E+02 -.277E+01 0.169E+01 0.327E+00 -.307E-02 0.623E-03 0.872E-04
0.164E+01 -.128E+03 0.591E+02 -.198E+01 0.127E+03 -.594E+02 0.421E+00 0.179E+01 0.149E+00 0.191E-02 -.786E-04 -.807E-03
0.365E+00 -.176E+03 0.484E+01 0.158E+00 0.177E+03 -.368E+01 -.606E+00 -.133E+00 -.121E+01 -.104E-02 0.358E-03 -.509E-03
0.239E-01 -.632E+02 0.427E+00 -.441E-01 0.640E+02 -.668E+00 -.148E-01 -.776E+00 0.189E+00 0.113E-02 -.551E-03 0.690E-03
0.213E+01 0.187E+03 0.500E+02 -.221E+01 -.185E+03 -.516E+02 0.103E+00 -.143E+01 0.149E+01 -.115E-03 -.296E-02 0.162E-03
-.172E+01 -.808E+02 -.352E+01 0.192E+01 0.803E+02 0.305E+01 -.246E+00 0.423E+00 0.442E+00 -.637E-03 -.494E-04 0.225E-03
0.234E+01 0.186E+03 -.502E+02 -.234E+01 -.185E+03 0.520E+02 0.105E-01 -.130E+01 -.173E+01 0.168E-03 -.279E-02 0.354E-03
-.448E+02 -.423E+03 -.192E+00 0.739E+02 0.447E+03 -.467E+01 -.292E+02 -.232E+02 0.473E+01 0.113E-01 0.406E-02 -.659E-02
-.297E+01 -.636E+03 -.135E+01 0.162E+02 0.666E+03 -.181E+02 -.133E+02 -.300E+02 0.194E+02 -.415E-01 -.906E-02 -.460E-02
-.248E+02 0.610E+03 0.504E+02 0.476E+02 -.631E+03 -.566E+02 -.229E+02 0.205E+02 0.635E+01 0.561E-02 -.252E-02 -.681E-02
-.257E+02 0.608E+03 -.498E+02 0.485E+02 -.628E+03 0.559E+02 -.229E+02 0.205E+02 -.631E+01 0.320E-02 -.179E-02 0.646E-02
-.250E+02 0.616E+03 0.505E+02 0.484E+02 -.637E+03 -.571E+02 -.235E+02 0.209E+02 0.676E+01 0.299E-02 -.586E-02 -.861E-02
-.245E+02 0.610E+03 -.504E+02 0.474E+02 -.631E+03 0.566E+02 -.230E+02 0.205E+02 -.632E+01 0.497E-02 -.737E-02 0.645E-02
-.260E+02 -.639E+03 0.799E+02 0.231E+02 0.649E+03 -.120E+03 0.323E+01 -.944E+01 0.402E+02 -.241E-01 0.125E-01 -.119E-01
0.624E+02 -.221E+03 -.350E+02 -.645E+02 0.218E+03 0.368E+02 0.197E+01 0.274E+01 -.169E+01 -.192E-03 0.696E-02 -.211E-02
0.404E+02 0.107E+03 -.303E+02 -.453E+02 -.108E+03 0.348E+02 0.512E+01 0.798E+00 -.456E+01 -.754E-04 -.117E-02 0.165E-04
0.400E+02 0.106E+03 0.304E+02 -.450E+02 -.107E+03 -.349E+02 0.509E+01 0.776E+00 0.458E+01 0.731E-03 -.976E-03 0.729E-03
0.420E+02 0.108E+03 -.307E+02 -.472E+02 -.109E+03 0.353E+02 0.526E+01 0.776E+00 -.461E+01 -.399E-03 -.117E-02 0.206E-03
0.408E+02 0.107E+03 0.301E+02 -.458E+02 -.108E+03 -.345E+02 0.514E+01 0.821E+00 0.456E+01 -.417E-03 -.131E-02 -.299E-03
0.616E+02 -.884E+02 -.545E+02 -.677E+02 0.876E+02 0.597E+02 0.626E+01 0.778E+00 -.517E+01 0.968E-03 0.106E-02 -.112E-02
-.571E+02 -.135E+03 -.461E+02 0.624E+02 0.138E+03 0.506E+02 -.554E+01 -.334E+01 -.476E+01 -.320E-03 0.258E-02 -.119E-03
0.544E+02 -.588E+02 -.539E+02 -.602E+02 0.587E+02 0.592E+02 0.577E+01 0.157E+00 -.531E+01 -.159E-03 -.375E-04 0.485E-03
-----------------------------------------------------------------------------------------------
0.105E+03 -.180E+02 -.477E+02 -.497E-13 0.462E-12 0.711E-14 -.105E+03 0.180E+02 0.477E+02 -.407E-01 -.105E-01 -.282E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.27466 6.25266 1.95841 -0.004071 -0.015549 0.010528
1.32679 8.21369 0.64980 -0.034327 -0.006002 -0.054475
3.17732 6.26285 3.36621 0.032435 0.057095 0.047538
3.23951 8.23544 4.69019 0.021557 -0.009752 0.069403
1.34355 14.18108 1.57572 0.004360 0.011390 0.016203
2.46983 14.29947 4.04492 -0.015576 -0.013842 0.047084
1.43476 12.00279 0.68581 -0.077442 -0.012089 0.060990
3.31350 12.16033 4.71410 -0.092352 -0.033294 0.064544
1.36005 10.10688 2.06306 0.012083 0.127553 -0.085210
1.26013 4.26043 0.65125 0.001537 0.026492 -0.084019
3.31340 10.19936 3.35604 -0.036016 -0.070962 0.029033
3.17463 4.26788 4.68375 0.006218 0.036128 0.090053
5.09987 6.21693 1.98957 0.059402 0.046811 -0.020759
5.15004 8.14463 0.63809 0.036245 0.057926 -0.005875
7.02885 6.25330 3.36488 0.022362 0.052811 0.031171
7.06900 8.22156 4.69635 -0.035188 -0.080930 0.080533
0.15316 14.13095 3.58841 0.028410 -0.099379 -0.006304
5.24553 12.07568 0.66594 0.080746 0.068699 -0.072348
7.19195 12.13832 4.73171 -0.083633 0.025349 -0.058261
5.20669 10.09100 1.95971 -0.034051 0.019809 -0.051559
5.09185 4.24324 0.65685 0.018733 0.041661 -0.111264
7.08556 10.18671 3.38111 -0.042847 -0.086334 -0.025371
7.00810 4.25196 4.68085 0.014802 0.093737 0.074294
5.32347 13.31549 1.81516 -0.034970 -0.038119 -0.146309
6.89247 15.49610 3.90273 -0.113504 -0.115181 -0.050089
1.32706 2.95840 1.72533 -0.082884 -0.116881 0.181004
3.23963 2.96669 3.60910 -0.062712 -0.090906 -0.186875
5.16125 2.91916 1.70651 -0.094791 -0.093318 0.133122
7.07054 2.94753 3.60681 -0.099410 -0.057364 -0.155417
3.77646 16.07424 1.74657 0.238265 0.226895 0.207044
2.92917 15.18741 2.29950 -0.079695 -0.025797 0.068701
0.56383 2.87353 2.38355 0.127178 0.063112 -0.135605
2.47973 2.88491 2.94663 0.109102 0.072042 0.135813
4.39520 2.83912 2.35695 0.118967 0.058618 -0.071442
6.30635 2.85968 2.95020 0.142632 0.063632 0.135058
6.15020 15.37462 4.52377 0.148573 -0.011922 0.072092
4.44466 16.46776 2.35234 -0.202307 -0.246144 -0.236474
4.58996 13.27372 2.46772 0.002168 0.074008 0.003448
-----------------------------------------------------------------------------------
total drift: 0.009877 0.013416 0.010510
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -207.8814040801 eV
energy without entropy= -207.8834425289 energy(sigma->0) = -207.88208356
d Force = 0.5878944E-02[ 0.371E-03, 0.114E-01] d Energy = 0.5931039E-02-0.521E-04
d Force = 0.4519894E+00[ 0.523E+00, 0.381E+00] d Ewald = 0.4519954E+00-0.597E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.5590174E-03 (-0.3515985E+00)
number of electron 144.0000004 magnetization
augmentation part -0.5721810 magnetization
free energy = -0.207881959801E+03 energy without entropy= -0.207884005642E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 2) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.9800399E-02 (-0.1085177E-01)
number of electron 144.0000004 magnetization
augmentation part -0.5688757 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8153
0.8153
free energy = -0.207891760200E+03 energy without entropy= -0.207893804881E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 3) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) : 0.4912258E-03 (-0.2197915E-03)
number of electron 144.0000004 magnetization
augmentation part -0.5711083 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2926
1.2926 1.2926
free energy = -0.207891268974E+03 energy without entropy= -0.207893313574E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 4) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.1485968E-03 (-0.1039751E-03)
number of electron 144.0000003 magnetization
augmentation part -0.5718529 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3651
2.0962 0.9995 0.9995
free energy = -0.207891120378E+03 energy without entropy= -0.207893164888E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 5) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.5977392E-04 (-0.4642139E-04)
number of electron 144.0000004 magnetization
augmentation part -0.5720085 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3372
2.3531 1.0760 1.0760 0.8436
free energy = -0.207891180151E+03 energy without entropy= -0.207893224255E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 6) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.6435475E-05 (-0.6103055E-05)
number of electron 144.0000004 magnetization
augmentation part -0.5720085 magnetization
free energy = -0.207891186587E+03 energy without entropy= -0.207893230698E+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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6 -88.3960 7 -88.5420 8 -88.6408 9 -88.5772 10 -89.0193
11 -88.6979 12 -89.0328 13 -88.6233 14 -88.6242 15 -88.6555
16 -88.6658 17 -89.1591 18 -89.1356 19 -88.6024 20 -88.5651
21 -89.0453 22 -88.6797 23 -89.0555 24 -76.0027 25 -75.9775
26 -75.8677 27 -75.8457 28 -75.8875 29 -75.8957 30 -76.8792
31 -32.9203 32 -39.1764 33 -39.1530 34 -39.2398 35 -39.2026
36 -40.1718 37 -40.6489 38 -39.9708
E-fermi : 0.5701 XC(G=0): -5.6244 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.0000 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
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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
19.050 26.581 0.001 0.001 -0.000 0.001 0.001 -0.000
26.581 37.095 0.001 0.001 -0.000 0.002 0.001 -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 54.17790 54.17790 54.17790
Ewald 13115.24687-15826.18316 13059.00217 67.28719 47.88098 -103.96700
Hartree 14557.63992-13322.46003 14432.40918 5.03751 15.85130 -13.09212
E(xc) -533.40968 -534.40325 -532.67209 0.30473 0.05203 -0.27141
Local -29465.80030 27317.96559-29278.69266 -59.46009 -54.69612 98.19467
n-local 695.02523 692.08177 686.33353 1.49927 0.25212 -4.63900
augment -87.74660 -83.39120 -85.65119 -0.87215 -0.35765 1.51684
Kinetic 1665.74118 1694.93301 1658.71376 -15.93831 -9.31375 23.00342
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.8745125 -7.2793657 -6.3794081 -2.1418329 -0.3310864 0.7454093
in kB 1.3323324 -11.0902184 -9.7191201 -3.2631133 -0.5044149 1.1356418
external PRESSURE = -6.4923354 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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0.629E+02 -.221E+03 -.348E+02 -.649E+02 0.218E+03 0.365E+02 0.196E+01 0.273E+01 -.172E+01 -.110E-02 0.418E-02 -.193E-03
0.409E+02 0.107E+03 -.306E+02 -.461E+02 -.108E+03 0.352E+02 0.523E+01 0.802E+00 -.463E+01 0.639E-03 0.117E-03 -.387E-03
0.404E+02 0.106E+03 0.306E+02 -.456E+02 -.107E+03 -.352E+02 0.518E+01 0.780E+00 0.465E+01 0.125E-02 0.797E-04 0.895E-03
0.424E+02 0.108E+03 -.311E+02 -.477E+02 -.109E+03 0.358E+02 0.535E+01 0.767E+00 -.469E+01 0.832E-03 0.180E-04 -.464E-03
0.414E+02 0.107E+03 0.304E+02 -.466E+02 -.108E+03 -.350E+02 0.524E+01 0.820E+00 0.463E+01 0.601E-03 0.724E-04 0.357E-03
0.602E+02 -.880E+02 -.563E+02 -.662E+02 0.871E+02 0.618E+02 0.614E+01 0.825E+00 -.539E+01 0.133E-02 0.230E-03 -.166E-02
-.579E+02 -.136E+03 -.466E+02 0.637E+02 0.139E+03 0.516E+02 -.575E+01 -.347E+01 -.494E+01 -.938E-03 0.108E-02 -.739E-03
0.543E+02 -.594E+02 -.533E+02 -.598E+02 0.594E+02 0.584E+02 0.568E+01 0.935E-01 -.520E+01 -.491E-03 -.119E-03 0.574E-03
-----------------------------------------------------------------------------------------------
0.104E+03 -.179E+02 -.484E+02 -.213E-13 0.639E-12 0.497E-13 -.104E+03 0.179E+02 0.484E+02 -.505E-01 -.712E-02 -.295E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.27722 6.25082 1.95771 -0.005804 0.006261 0.025147
1.32833 8.21348 0.64962 -0.023137 0.006005 -0.033957
3.18029 6.26280 3.36764 0.031177 0.056993 0.031984
3.24314 8.23570 4.69228 0.014556 -0.014276 0.063472
1.33799 14.17969 1.57728 0.037046 0.051057 0.044932
2.47120 14.30161 4.04249 -0.053409 -0.015269 0.047497
1.43328 12.00349 0.68681 -0.080090 -0.012572 0.028114
3.31318 12.16229 4.71490 -0.076922 -0.048985 0.072584
1.36233 10.10900 2.06441 0.001546 0.094468 -0.091089
1.26080 4.26017 0.64922 0.003594 -0.030340 -0.011532
3.31601 10.19838 3.35740 -0.037660 -0.050443 0.032114
3.17557 4.26812 4.68559 0.006578 -0.015291 0.014154
5.10302 6.21623 1.98885 0.049368 0.056154 -0.011032
5.15424 8.14635 0.63959 0.025617 0.033285 -0.005488
7.03107 6.25383 3.36554 0.026110 0.038377 0.022073
7.07115 8.22184 4.69678 -0.025631 -0.084061 0.079947
0.14890 14.12816 3.59114 0.056723 -0.050317 -0.045863
5.24807 12.07579 0.66736 0.033520 0.047206 -0.110089
7.18940 12.13871 4.72911 -0.055845 -0.004830 -0.017700
5.20946 10.09059 1.96108 -0.043539 0.032428 -0.051240
5.09273 4.24357 0.65513 0.021019 -0.019824 -0.044051
7.08624 10.18567 3.38208 -0.023647 -0.077283 -0.034920
7.00860 4.25191 4.68203 0.017933 0.048643 0.008874
5.32526 13.31665 1.81192 -0.166463 -0.005838 0.014263
6.87329 15.48660 3.89577 -0.020754 -0.134802 -0.092544
1.32748 2.95761 1.72704 0.015308 -0.051361 0.024945
3.23936 2.96645 3.60705 0.037212 -0.020476 -0.035024
5.16068 2.91727 1.70640 0.007990 -0.020578 -0.009097
7.07076 2.94585 3.60558 0.001426 0.015008 -0.003627
3.77477 16.08021 1.74557 -0.106950 0.008041 -0.057784
2.92672 15.19244 2.29783 -0.089665 -0.030308 0.041035
0.56583 2.87407 2.38060 0.026220 0.045177 -0.048428
2.48127 2.88581 2.94847 0.014357 0.058584 0.053501
4.39775 2.84016 2.35463 0.014342 0.040847 0.010452
6.30870 2.86006 2.95316 0.037226 0.042341 0.043764
6.15218 15.36086 4.53794 0.075312 -0.002402 0.125431
4.43635 16.47102 2.34428 0.110094 -0.066690 0.046448
4.58607 13.28223 2.46531 0.145243 0.075069 -0.127266
-----------------------------------------------------------------------------------
total drift: 0.012344 0.027047 0.021933
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -207.8911865869 eV
energy without entropy= -207.8932306979 energy(sigma->0) = -207.89186796
d Force = 0.9801351E-02[ 0.417E-02, 0.154E-01] d Energy = 0.9782507E-02 0.188E-04
d Force = 0.8594204E+00[ 0.879E+00, 0.839E+00] d Ewald = 0.8593966E+00 0.238E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.009783 1 .order -0.009801 -0.015431 -0.004171
(g-gl).g = 0.422E-01 g.g = 0.444E-01 gl.gl = 0.844E-01
g(Force) = 0.444E-01 g(Stress)= 0.000E+00 ortho = 0.134E-02
gamma = 0.50028
trial = 0.34232
opt step = 0.46914 (harmonic = 0.46914) maximal distance =0.01941865
next E = -207.891978 (d E = -0.01057)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.5290019E-03 (-0.4828148E-01)
number of electron 144.0000008 magnetization
augmentation part -0.5711822 magnetization
free energy = -0.207890651150E+03 energy without entropy= -0.207892698097E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 2) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.1356079E-02 (-0.1499956E-02)
number of electron 144.0000008 magnetization
augmentation part -0.5699400 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8376
0.8376
free energy = -0.207892007229E+03 energy without entropy= -0.207894053820E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 3) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) : 0.6354302E-04 (-0.2835169E-04)
number of electron 144.0000008 magnetization
augmentation part -0.5707258 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3399
1.1396 1.5401
free energy = -0.207891943686E+03 energy without entropy= -0.207893990170E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 4) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1181997E-04 (-0.1527089E-04)
number of electron 144.0000008 magnetization
augmentation part -0.5708891 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3734
2.1016 1.0093 1.0093
free energy = -0.207891931866E+03 energy without entropy= -0.207893978276E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1022621E-04 (-0.5886774E-05)
number of electron 144.0000008 magnetization
augmentation part -0.5709308 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3574
2.3970 1.0993 1.0993 0.8338
free energy = -0.207891942092E+03 energy without entropy= -0.207893988413E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 6) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.2782328E-05 (-0.6991030E-06)
number of electron 144.0000008 magnetization
augmentation part -0.5709308 magnetization
free energy = -0.207891944874E+03 energy without entropy= -0.207893991179E+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 -88.6284 2 -88.6732 3 -88.6616 4 -88.6950 5 -88.3544
6 -88.4001 7 -88.5433 8 -88.6426 9 -88.5791 10 -89.0223
11 -88.6994 12 -89.0353 13 -88.6256 14 -88.6263 15 -88.6579
16 -88.6680 17 -89.1618 18 -89.1360 19 -88.6031 20 -88.5668
21 -89.0480 22 -88.6815 23 -89.0587 24 -76.0029 25 -75.9796
26 -75.8647 27 -75.8423 28 -75.8835 29 -75.8935 30 -76.8830
31 -32.9266 32 -39.1893 33 -39.1632 34 -39.2502 35 -39.2170
36 -40.1767 37 -40.6951 38 -39.9527
E-fermi : 0.5679 XC(G=0): -5.6156 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3860 2.00000
2 -20.5989 2.00000
3 -20.2771 2.00000
4 -20.2227 2.00000
5 -20.0757 2.00000
6 -20.0528 2.00000
7 -19.5622 2.00000
8 -11.2328 2.00000
9 -10.7676 2.00000
10 -10.2901 2.00000
11 -9.7029 2.00000
12 -9.3723 2.00000
13 -9.2263 2.00000
14 -9.1914 2.00000
15 -8.9538 2.00000
16 -8.8190 2.00000
17 -8.7126 2.00000
18 -8.5071 2.00000
19 -8.1521 2.00000
20 -8.0597 2.00000
21 -8.0195 2.00000
22 -7.8293 2.00000
23 -7.5269 2.00000
24 -7.1946 2.00000
25 -7.0217 2.00000
26 -6.7628 2.00000
27 -6.4996 2.00000
28 -6.2822 2.00000
29 -6.2458 2.00000
30 -5.8881 2.00000
31 -5.6366 2.00000
32 -5.5830 2.00000
33 -5.3354 2.00000
34 -5.2372 2.00000
35 -5.0195 2.00000
36 -4.7033 2.00000
37 -4.6278 2.00000
38 -4.4733 2.00000
39 -4.4136 2.00000
40 -4.0060 2.00000
41 -3.9069 2.00000
42 -3.8897 2.00000
43 -3.8685 2.00000
44 -3.6376 2.00000
45 -3.5884 2.00000
46 -3.5096 2.00000
47 -3.4744 2.00000
48 -3.4562 2.00000
49 -3.3967 2.00000
50 -3.1642 2.00000
51 -2.9788 2.00000
52 -2.9195 2.00000
53 -2.8648 2.00000
54 -2.6076 2.00000
55 -2.4870 2.00000
56 -2.4240 2.00000
57 -2.2192 2.00000
58 -2.0873 2.00000
59 -2.0599 2.00000
60 -1.9995 2.00000
61 -1.6475 2.00000
62 -1.5466 2.00000
63 -1.4414 2.00000
64 -1.3686 2.00000
65 -1.2143 2.00000
66 -1.1306 2.00000
67 -0.8221 2.00000
68 -0.5414 2.00000
69 -0.4265 2.00000
70 -0.3142 2.00000
71 0.0345 2.00106
72 0.4003 1.99840
73 1.4146 -0.00000
74 1.4780 -0.00000
75 1.5859 -0.00000
76 1.6870 -0.00000
77 1.8606 -0.00000
78 1.8912 -0.00000
79 1.9932 -0.00000
80 2.0490 -0.00000
81 2.2326 -0.00000
82 2.4394 -0.00000
83 2.6707 -0.00000
84 2.7852 -0.00000
85 2.9817 -0.00000
86 3.2228 -0.00000
87 3.2477 -0.00000
88 3.3395 -0.00000
89 3.3629 -0.00000
90 3.4376 -0.00000
91 3.5783 -0.00000
92 3.6457 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.3857 2.00000
2 -20.4526 2.00000
3 -20.4278 2.00000
4 -20.2767 2.00000
5 -20.2227 2.00000
6 -19.7223 2.00000
7 -19.6857 2.00000
8 -10.8619 2.00000
9 -10.6535 2.00000
10 -10.4846 2.00000
11 -10.0306 2.00000
12 -9.9028 2.00000
13 -9.5213 2.00000
14 -9.2922 2.00000
15 -9.0504 2.00000
16 -8.5889 2.00000
17 -8.4166 2.00000
18 -8.3048 2.00000
19 -8.2685 2.00000
20 -8.0850 2.00000
21 -7.8067 2.00000
22 -7.3910 2.00000
23 -7.3498 2.00000
24 -7.2199 2.00000
25 -7.1118 2.00000
26 -6.6814 2.00000
27 -6.4081 2.00000
28 -6.3888 2.00000
29 -6.3381 2.00000
30 -5.9745 2.00000
31 -5.8185 2.00000
32 -5.4805 2.00000
33 -5.2329 2.00000
34 -5.0689 2.00000
35 -4.6727 2.00000
36 -4.5837 2.00000
37 -4.2786 2.00000
38 -4.2644 2.00000
39 -4.2263 2.00000
40 -4.1066 2.00000
41 -3.9470 2.00000
42 -3.8231 2.00000
43 -3.8020 2.00000
44 -3.7358 2.00000
45 -3.6714 2.00000
46 -3.6100 2.00000
47 -3.5102 2.00000
48 -3.3894 2.00000
49 -3.2453 2.00000
50 -3.2339 2.00000
51 -2.9457 2.00000
52 -2.8537 2.00000
53 -2.7829 2.00000
54 -2.7356 2.00000
55 -2.6166 2.00000
56 -2.5553 2.00000
57 -2.3521 2.00000
58 -2.2085 2.00000
59 -2.0579 2.00000
60 -2.0316 2.00000
61 -2.0146 2.00000
62 -1.8869 2.00000
63 -1.7628 2.00000
64 -1.6545 2.00000
65 -1.4002 2.00000
66 -1.1790 2.00000
67 -1.1718 2.00000
68 -1.1085 2.00000
69 -1.0444 2.00000
70 -0.7224 2.00000
71 -0.4403 2.00000
72 -0.3592 2.00000
73 1.4315 -0.00000
74 1.5131 -0.00000
75 1.6698 -0.00000
76 1.8572 -0.00000
77 2.0854 -0.00000
78 2.2738 -0.00000
79 2.3665 -0.00000
80 2.7908 -0.00000
81 2.9280 -0.00000
82 3.0067 -0.00000
83 3.2284 -0.00000
84 3.3594 -0.00000
85 3.4361 -0.00000
86 3.4624 -0.00000
87 3.6094 -0.00000
88 3.6637 -0.00000
89 3.8047 -0.00000
90 3.8280 -0.00000
91 3.9728 -0.00000
92 4.2141 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.3856 2.00000
2 -20.5680 2.00000
3 -20.2703 2.00000
4 -20.2273 2.00000
5 -20.0739 2.00000
6 -20.0510 2.00000
7 -19.6047 2.00000
8 -10.7791 2.00000
9 -10.4017 2.00000
10 -10.0169 2.00000
11 -9.6750 2.00000
12 -9.3937 2.00000
13 -9.3107 2.00000
14 -9.2029 2.00000
15 -9.1348 2.00000
16 -9.1217 2.00000
17 -8.8990 2.00000
18 -8.7857 2.00000
19 -8.4628 2.00000
20 -8.2666 2.00000
21 -8.2078 2.00000
22 -7.9113 2.00000
23 -7.6054 2.00000
24 -7.2275 2.00000
25 -7.1146 2.00000
26 -6.8892 2.00000
27 -6.4661 2.00000
28 -6.3191 2.00000
29 -6.1109 2.00000
30 -5.7710 2.00000
31 -5.7418 2.00000
32 -5.7112 2.00000
33 -5.6363 2.00000
34 -5.3703 2.00000
35 -4.9834 2.00000
36 -4.9150 2.00000
37 -4.6705 2.00000
38 -4.5634 2.00000
39 -4.4492 2.00000
40 -4.4387 2.00000
41 -4.2899 2.00000
42 -4.1339 2.00000
43 -3.9249 2.00000
44 -3.7291 2.00000
45 -3.6738 2.00000
46 -3.5331 2.00000
47 -3.3883 2.00000
48 -3.3685 2.00000
49 -3.3114 2.00000
50 -3.0631 2.00000
51 -2.7888 2.00000
52 -2.6662 2.00000
53 -2.6301 2.00000
54 -2.4766 2.00000
55 -2.2889 2.00000
56 -2.0736 2.00000
57 -1.8834 2.00000
58 -1.7317 2.00000
59 -1.6646 2.00000
60 -1.6037 2.00000
61 -1.5595 2.00000
62 -1.2776 2.00000
63 -1.2019 2.00000
64 -1.0723 2.00000
65 -0.9468 2.00000
66 -0.7841 2.00000
67 -0.6637 2.00000
68 -0.6076 2.00000
69 -0.5423 2.00000
70 -0.3483 2.00000
71 -0.2072 2.00000
72 -0.0783 2.00005
73 1.5944 -0.00000
74 1.6621 -0.00000
75 2.0719 -0.00000
76 2.2022 -0.00000
77 2.3010 -0.00000
78 2.3846 -0.00000
79 2.4687 -0.00000
80 2.5106 -0.00000
81 2.6071 -0.00000
82 2.7385 -0.00000
83 2.7957 -0.00000
84 2.9673 -0.00000
85 3.1885 -0.00000
86 3.2999 -0.00000
87 3.3916 -0.00000
88 3.4235 -0.00000
89 3.5306 -0.00000
90 3.8005 -0.00000
91 3.9010 -0.00000
92 3.9435 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.3853 2.00000
2 -20.4289 2.00000
3 -20.4040 2.00000
4 -20.2698 2.00000
5 -20.2270 2.00000
6 -19.7498 2.00000
7 -19.7130 2.00000
8 -10.4566 2.00000
9 -10.2294 2.00000
10 -10.1214 2.00000
11 -9.7516 2.00000
12 -9.7179 2.00000
13 -9.4667 2.00000
14 -9.3114 2.00000
15 -9.1411 2.00000
16 -8.9442 2.00000
17 -8.9146 2.00000
18 -8.8922 2.00000
19 -8.8229 2.00000
20 -8.3492 2.00000
21 -8.3399 2.00000
22 -8.1307 2.00000
23 -7.6000 2.00000
24 -7.1522 2.00000
25 -7.1190 2.00000
26 -6.5930 2.00000
27 -6.2889 2.00000
28 -5.9392 2.00000
29 -5.7185 2.00000
30 -5.6341 2.00000
31 -5.4694 2.00000
32 -5.3215 2.00000
33 -5.2955 2.00000
34 -5.1033 2.00000
35 -4.9149 2.00000
36 -4.7653 2.00000
37 -4.5768 2.00000
38 -4.4562 2.00000
39 -4.3182 2.00000
40 -4.2216 2.00000
41 -4.0611 2.00000
42 -4.0395 2.00000
43 -4.0097 2.00000
44 -3.9503 2.00000
45 -3.7623 2.00000
46 -3.6845 2.00000
47 -3.3864 2.00000
48 -3.3097 2.00000
49 -3.2850 2.00000
50 -3.1446 2.00000
51 -3.0699 2.00000
52 -3.0181 2.00000
53 -2.8972 2.00000
54 -2.7109 2.00000
55 -2.6803 2.00000
56 -2.5093 2.00000
57 -2.3253 2.00000
58 -2.1318 2.00000
59 -2.0649 2.00000
60 -1.9386 2.00000
61 -1.7346 2.00000
62 -1.5198 2.00000
63 -1.4812 2.00000
64 -1.3552 2.00000
65 -1.2497 2.00000
66 -1.0384 2.00000
67 -0.9644 2.00000
68 -0.8626 2.00000
69 -0.6092 2.00000
70 -0.4894 2.00000
71 -0.3003 2.00000
72 -0.0261 2.00022
73 1.7888 -0.00000
74 2.0773 -0.00000
75 2.4210 -0.00000
76 2.5463 -0.00000
77 2.5764 -0.00000
78 2.6885 -0.00000
79 2.7872 -0.00000
80 2.8816 -0.00000
81 3.0175 -0.00000
82 3.0845 -0.00000
83 3.2852 -0.00000
84 3.3899 -0.00000
85 3.4990 -0.00000
86 3.6290 -0.00000
87 3.7464 -0.00000
88 3.9168 -0.00000
89 3.9858 -0.00000
90 4.0756 -0.00000
91 4.1461 -0.00000
92 4.2539 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.050 26.582 0.001 0.000 -0.000 0.001 0.001 -0.000
26.582 37.096 0.001 0.001 -0.000 0.002 0.001 -0.000
0.001 0.001 4.274 -0.000 -0.000 7.969 -0.000 -0.000
0.000 0.001 -0.000 4.274 0.000 -0.000 7.969 0.000
-0.000 -0.000 -0.000 0.000 4.274 -0.000 0.000 7.969
0.001 0.002 7.969 -0.000 -0.000 14.869 -0.001 -0.000
0.001 0.001 -0.000 7.969 0.000 -0.001 14.869 0.000
-0.000 -0.000 -0.000 0.000 7.969 -0.000 0.000 14.869
total augmentation occupancy for first ion, spin component: 1
5.575 -2.089 0.011 0.048 0.015 -0.003 -0.015 -0.005
-2.089 0.896 -0.016 -0.044 -0.010 0.004 0.011 0.003
0.011 -0.016 2.996 0.006 0.019 -0.673 0.000 -0.007
0.048 -0.044 0.006 2.903 -0.006 0.000 -0.652 0.001
0.015 -0.010 0.019 -0.006 2.900 -0.007 0.001 -0.643
-0.003 0.004 -0.673 0.000 -0.007 0.160 -0.000 0.002
-0.015 0.011 0.000 -0.652 0.001 -0.000 0.154 -0.000
-0.005 0.003 -0.007 0.001 -0.643 0.002 -0.000 0.151
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 54.17790 54.17790 54.17790
Ewald 13114.62148-15826.02109 13059.13697 67.27395 47.60530 -103.66134
Hartree 14556.75160-13321.61550 14431.88322 5.05043 15.78512 -12.91416
E(xc) -533.42269 -534.41521 -532.68219 0.30312 0.05205 -0.27027
Local -29464.26277 27316.87368-29278.00491 -59.47379 -54.32477 97.79385
n-local 694.90983 692.01554 686.23326 1.49141 0.21984 -4.68701
augment -87.73038 -83.38128 -85.65611 -0.86833 -0.35491 1.51805
Kinetic 1665.95853 1695.03432 1658.65186 -15.86081 -9.26117 23.05392
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.0035048 -7.3316430 -6.2600117 -2.0840230 -0.2785412 0.8330508
in kB 1.5288540 -11.1698636 -9.5372179 -3.1750390 -0.4243616 1.2691649
external PRESSURE = -6.3927425 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
-----------------------------------------------------------------------------------------------
0.513E+00 0.909E+02 0.347E+01 -.482E+00 -.911E+02 -.367E+01 -.370E-01 0.292E+00 0.234E+00 -.157E-03 -.277E-03 -.158E-03
-.256E+00 0.839E+01 -.276E+00 0.224E+00 -.848E+01 0.468E-01 0.128E-01 0.103E+00 0.204E+00 -.227E-03 -.296E-03 -.202E-03
0.630E+00 0.894E+02 -.411E+01 -.586E+00 -.899E+02 0.413E+01 -.148E-01 0.567E+00 0.102E-01 0.158E-03 -.231E-03 0.131E-03
0.117E+01 0.756E+01 0.200E+01 -.102E+01 -.753E+01 -.145E+01 -.142E+00 -.474E-01 -.486E+00 0.204E-03 -.193E-03 0.607E-04
0.271E+02 -.311E+03 0.342E+02 -.262E+02 0.313E+03 -.326E+02 -.865E+00 -.181E+01 -.153E+01 -.964E-03 0.970E-03 -.232E-03
-.131E+02 -.321E+03 -.415E+02 0.119E+02 0.323E+03 0.397E+02 0.107E+01 -.250E+01 0.180E+01 -.256E-03 0.106E-02 0.261E-03
-.396E+00 -.167E+03 -.748E+01 0.420E+00 0.167E+03 0.665E+01 -.104E+00 -.815E-01 0.845E+00 -.635E-03 0.232E-03 0.235E-03
-.222E+01 -.183E+03 0.113E+02 0.206E+01 0.183E+03 -.928E+01 0.908E-01 0.413E+00 -.196E+01 0.305E-03 0.107E-03 0.152E-04
-.968E-02 -.755E+02 -.100E+01 0.101E+00 0.763E+02 0.720E+00 -.918E-01 -.648E+00 0.189E+00 -.341E-03 0.763E-05 0.130E-03
0.253E+01 0.187E+03 0.507E+02 -.254E+01 -.185E+03 -.524E+02 0.204E-01 -.147E+01 0.172E+01 -.914E-04 0.429E-03 -.129E-04
0.206E+01 -.823E+02 -.397E+01 -.224E+01 0.818E+02 0.339E+01 0.144E+00 0.517E+00 0.609E+00 0.238E-03 -.359E-03 -.826E-05
0.150E+01 0.185E+03 -.502E+02 -.168E+01 -.184E+03 0.520E+02 0.191E+00 -.129E+01 -.175E+01 0.170E-04 0.266E-03 -.909E-04
0.147E+00 0.936E+02 0.251E+01 -.135E+00 -.938E+02 -.278E+01 0.348E-01 0.263E+00 0.260E+00 0.280E-03 -.663E-04 -.561E-04
0.247E+00 0.149E+02 -.509E+00 -.208E+00 -.147E+02 0.127E+00 -.160E-01 -.174E+00 0.377E+00 0.374E-03 -.567E-04 0.391E-05
-.138E+00 0.905E+02 -.399E+01 0.132E+00 -.909E+02 0.403E+01 0.334E-01 0.444E+00 -.238E-01 -.114E-03 -.909E-04 0.667E-04
-.135E+01 0.947E+01 0.166E+01 0.116E+01 -.926E+01 -.121E+01 0.168E+00 -.297E+00 -.375E+00 -.157E-03 -.296E-04 0.711E-04
-.313E+02 -.250E+03 0.895E+01 0.340E+02 0.248E+03 -.933E+01 -.263E+01 0.181E+01 0.321E+00 -.127E-02 0.342E-03 -.969E-05
0.208E+01 -.127E+03 0.591E+02 -.242E+01 0.126E+03 -.593E+02 0.357E+00 0.167E+01 0.732E-01 0.901E-03 0.577E-03 -.650E-04
-.613E-01 -.176E+03 0.474E+01 0.556E+00 0.176E+03 -.360E+01 -.538E+00 -.213E+00 -.115E+01 -.511E-03 0.568E-03 -.159E-03
0.294E+00 -.633E+02 0.448E+00 -.292E+00 0.641E+02 -.677E+00 -.511E-01 -.746E+00 0.177E+00 0.560E-03 -.325E-03 0.119E-03
0.199E+01 0.187E+03 0.496E+02 -.208E+01 -.185E+03 -.512E+02 0.112E+00 -.153E+01 0.159E+01 0.133E-03 0.408E-03 -.687E-05
-.197E+01 -.806E+02 -.350E+01 0.216E+01 0.801E+02 0.302E+01 -.200E+00 0.434E+00 0.440E+00 -.322E-03 0.328E-04 0.290E-04
0.229E+01 0.187E+03 -.498E+02 -.230E+01 -.185E+03 0.516E+02 0.266E-01 -.139E+01 -.184E+01 -.117E-04 0.483E-03 0.704E-04
-.435E+02 -.423E+03 -.581E+00 0.724E+02 0.446E+03 -.379E+01 -.291E+02 -.230E+02 0.445E+01 0.488E-02 0.148E-02 -.571E-02
-.255E+01 -.636E+03 0.438E+00 0.144E+02 0.666E+03 -.215E+02 -.118E+02 -.300E+02 0.210E+02 -.179E-01 -.704E-02 -.279E-02
-.252E+02 0.609E+03 0.510E+02 0.484E+02 -.630E+03 -.574E+02 -.232E+02 0.204E+02 0.636E+01 -.589E-03 0.729E-03 0.277E-02
-.262E+02 0.607E+03 -.504E+02 0.495E+02 -.628E+03 0.567E+02 -.231E+02 0.205E+02 -.631E+01 -.120E-02 0.820E-03 -.348E-02
-.255E+02 0.616E+03 0.510E+02 0.492E+02 -.637E+03 -.580E+02 -.237E+02 0.210E+02 0.689E+01 -.124E-02 -.280E-03 0.106E-02
-.250E+02 0.610E+03 -.510E+02 0.483E+02 -.631E+03 0.574E+02 -.233E+02 0.205E+02 -.640E+01 -.660E-03 -.123E-03 -.225E-02
-.243E+02 -.638E+03 0.807E+02 0.205E+02 0.647E+03 -.121E+03 0.354E+01 -.918E+01 0.404E+02 -.182E-02 0.766E-02 0.223E-03
0.630E+02 -.221E+03 -.347E+02 -.651E+02 0.218E+03 0.364E+02 0.195E+01 0.273E+01 -.173E+01 -.554E-03 0.153E-02 -.732E-04
0.411E+02 0.107E+03 -.307E+02 -.464E+02 -.108E+03 0.353E+02 0.527E+01 0.804E+00 -.465E+01 0.216E-03 0.333E-03 -.123E-03
0.406E+02 0.106E+03 0.307E+02 -.458E+02 -.107E+03 -.354E+02 0.522E+01 0.782E+00 0.467E+01 0.352E-03 0.327E-03 0.262E-03
0.425E+02 0.108E+03 -.313E+02 -.479E+02 -.108E+03 0.360E+02 0.538E+01 0.764E+00 -.471E+01 0.210E-03 0.314E-03 -.130E-03
0.416E+02 0.107E+03 0.305E+02 -.469E+02 -.108E+03 -.352E+02 0.528E+01 0.820E+00 0.466E+01 0.217E-03 0.322E-03 0.131E-03
0.596E+02 -.878E+02 -.570E+02 -.656E+02 0.870E+02 0.626E+02 0.609E+01 0.841E+00 -.546E+01 0.493E-03 0.445E-04 -.692E-03
-.582E+02 -.136E+03 -.468E+02 0.642E+02 0.139E+03 0.520E+02 -.583E+01 -.352E+01 -.500E+01 -.284E-03 0.403E-03 -.232E-03
0.542E+02 -.596E+02 -.531E+02 -.597E+02 0.596E+02 0.581E+02 0.565E+01 0.706E-01 -.516E+01 0.739E-04 0.287E-04 0.239E-04
-----------------------------------------------------------------------------------------------
0.104E+03 -.179E+02 -.487E+02 0.924E-13 -.142E-13 0.497E-13 -.104E+03 0.179E+02 0.487E+02 -.197E-01 0.101E-01 -.108E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.27816 6.25014 1.95745 -0.006090 0.014646 0.031675
1.32890 8.21340 0.64955 -0.019499 0.010560 -0.026284
3.18140 6.26278 3.36817 0.029351 0.057840 0.025756
3.24448 8.23580 4.69305 0.009502 -0.016092 0.060338
1.33593 14.17917 1.57786 0.042643 0.066961 0.058945
2.47171 14.30241 4.04158 -0.064478 -0.017170 0.046007
1.43273 12.00375 0.68718 -0.080801 -0.012558 0.015951
3.31306 12.16302 4.71520 -0.070612 -0.055484 0.075089
1.36317 10.10978 2.06491 -0.001366 0.083029 -0.094649
1.26105 4.26008 0.64847 0.004787 -0.049605 0.014535
3.31698 10.19801 3.35790 -0.039688 -0.043745 0.032832
3.17591 4.26821 4.68627 0.006274 -0.033224 -0.015127
5.10419 6.21597 1.98858 0.046334 0.061318 -0.005366
5.15580 8.14699 0.64015 0.023015 0.024380 -0.005589
7.03189 6.25403 3.36578 0.026754 0.033322 0.018221
7.07195 8.22195 4.69694 -0.023855 -0.086754 0.080119
0.14733 14.12713 3.59215 0.069422 -0.030862 -0.061576
5.24902 12.07583 0.66789 0.015222 0.037620 -0.124628
7.18845 12.13885 4.72815 -0.043279 -0.018317 -0.000959
5.21049 10.09044 1.96158 -0.048674 0.036339 -0.051934
5.09306 4.24369 0.65450 0.020759 -0.041748 -0.020124
7.08649 10.18528 3.38244 -0.016569 -0.073682 -0.035933
7.00879 4.25189 4.68246 0.020048 0.030153 -0.016458
5.32592 13.31707 1.81072 -0.218379 0.003315 0.074392
6.86618 15.48308 3.89319 0.007455 -0.140561 -0.100590
1.32763 2.95732 1.72767 0.052209 -0.027199 -0.032976
3.23926 2.96636 3.60630 0.076582 0.002301 0.021175
5.16046 2.91657 1.70636 0.047882 0.005249 -0.061261
7.07084 2.94523 3.60512 0.039373 0.042226 0.052491
3.77415 16.08242 1.74520 -0.239861 -0.074603 -0.161177
2.92581 15.19430 2.29720 -0.092798 -0.031286 0.030337
0.56657 2.87426 2.37951 -0.011503 0.038676 -0.015953
2.48184 2.88615 2.94916 -0.020891 0.053701 0.022785
4.39870 2.84055 2.35378 -0.024333 0.034589 0.040919
6.30956 2.86020 2.95426 -0.002085 0.034711 0.009646
6.15292 15.35576 4.54319 0.057374 0.002900 0.138258
4.43328 16.47223 2.34130 0.231641 0.003973 0.155903
4.58463 13.28538 2.46442 0.198131 0.075080 -0.174791
-----------------------------------------------------------------------------------
total drift: 0.006079 0.022439 0.027482
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -207.8919448741 eV
energy without entropy= -207.8939911786 energy(sigma->0) = -207.89262698
d Force = 0.7455881E-03[-0.543E-04, 0.155E-02] d Energy = 0.7582872E-03-0.127E-04
d Force = 0.3285445E+00[ 0.331E+00, 0.326E+00] d Ewald = 0.3285455E+00-0.102E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.2135658E-02 (-0.2199815E+00)
number of electron 144.0000013 magnetization
augmentation part -0.5701981 magnetization
free energy = -0.207894077749E+03 energy without entropy= -0.207896126914E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 2) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.5714310E-02 (-0.6293285E-02)
number of electron 144.0000013 magnetization
augmentation part -0.5692868 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8213
0.8213
free energy = -0.207899792059E+03 energy without entropy= -0.207901843237E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 3) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) : 0.2301504E-03 (-0.1099908E-03)
number of electron 144.0000013 magnetization
augmentation part -0.5700093 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3235
1.1868 1.4601
free energy = -0.207899561909E+03 energy without entropy= -0.207901613245E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 4) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.7648052E-04 (-0.6521238E-04)
number of electron 144.0000013 magnetization
augmentation part -0.5702711 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3227
2.1048 0.9317 0.9317
free energy = -0.207899485429E+03 energy without entropy= -0.207901535322E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 5) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.3318552E-04 (-0.2808273E-04)
number of electron 144.0000013 magnetization
augmentation part -0.5702987 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3817
2.4072 0.8600 1.1298 1.1298
free energy = -0.207899518614E+03 energy without entropy= -0.207901568637E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 6) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1507860E-05 (-0.8804976E-05)
number of electron 144.0000013 magnetization
augmentation part -0.5702987 magnetization
free energy = -0.207899520122E+03 energy without entropy= -0.207901570386E+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 -88.6317 2 -88.6754 3 -88.6634 4 -88.6967 5 -88.3537
6 -88.4037 7 -88.5441 8 -88.6439 9 -88.5802 10 -89.0270
11 -88.7004 12 -89.0379 13 -88.6281 14 -88.6278 15 -88.6597
16 -88.6694 17 -89.1604 18 -89.1384 19 -88.6032 20 -88.5679
21 -89.0495 22 -88.6830 23 -89.0613 24 -75.9996 25 -75.9789
26 -75.8655 27 -75.8413 28 -75.8749 29 -75.8912 30 -76.8868
31 -32.9281 32 -39.2094 33 -39.1757 34 -39.2498 35 -39.2370
36 -40.1561 37 -40.6589 38 -40.0128
E-fermi : 0.5646 XC(G=0): -5.6095 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3767 2.00000
2 -20.6005 2.00000
3 -20.2869 2.00000
4 -20.2291 2.00000
5 -20.0759 2.00000
6 -20.0565 2.00000
7 -19.5647 2.00000
8 -11.2346 2.00000
9 -10.7678 2.00000
10 -10.2895 2.00000
11 -9.7020 2.00000
12 -9.3665 2.00000
13 -9.2292 2.00000
14 -9.1910 2.00000
15 -8.9615 2.00000
16 -8.8190 2.00000
17 -8.7131 2.00000
18 -8.5051 2.00000
19 -8.1553 2.00000
20 -8.0598 2.00000
21 -8.0170 2.00000
22 -7.8309 2.00000
23 -7.5308 2.00000
24 -7.1935 2.00000
25 -7.0262 2.00000
26 -6.7645 2.00000
27 -6.5009 2.00000
28 -6.2832 2.00000
29 -6.2471 2.00000
30 -5.8902 2.00000
31 -5.6373 2.00000
32 -5.5861 2.00000
33 -5.3384 2.00000
34 -5.2393 2.00000
35 -5.0203 2.00000
36 -4.7006 2.00000
37 -4.6281 2.00000
38 -4.4697 2.00000
39 -4.4111 2.00000
40 -4.0104 2.00000
41 -3.9058 2.00000
42 -3.8890 2.00000
43 -3.8694 2.00000
44 -3.6384 2.00000
45 -3.5867 2.00000
46 -3.5107 2.00000
47 -3.4739 2.00000
48 -3.4563 2.00000
49 -3.3946 2.00000
50 -3.1662 2.00000
51 -2.9793 2.00000
52 -2.9230 2.00000
53 -2.8628 2.00000
54 -2.6082 2.00000
55 -2.4851 2.00000
56 -2.4248 2.00000
57 -2.2215 2.00000
58 -2.0873 2.00000
59 -2.0614 2.00000
60 -2.0017 2.00000
61 -1.6473 2.00000
62 -1.5494 2.00000
63 -1.4424 2.00000
64 -1.3693 2.00000
65 -1.2169 2.00000
66 -1.1316 2.00000
67 -0.8280 2.00000
68 -0.5422 2.00000
69 -0.4321 2.00000
70 -0.3158 2.00000
71 0.0326 2.00110
72 0.3970 1.99834
73 1.4128 -0.00000
74 1.4747 -0.00000
75 1.5873 -0.00000
76 1.6847 -0.00000
77 1.8585 -0.00000
78 1.8909 -0.00000
79 1.9916 -0.00000
80 2.0472 -0.00000
81 2.2280 -0.00000
82 2.4400 -0.00000
83 2.6655 -0.00000
84 2.7840 -0.00000
85 2.9781 -0.00000
86 3.2187 -0.00000
87 3.2465 -0.00000
88 3.3387 -0.00000
89 3.3630 -0.00000
90 3.4361 -0.00000
91 3.5774 -0.00000
92 3.6439 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.3765 2.00000
2 -20.4544 2.00000
3 -20.4292 2.00000
4 -20.2864 2.00000
5 -20.2291 2.00000
6 -19.7230 2.00000
7 -19.6897 2.00000
8 -10.8615 2.00000
9 -10.6574 2.00000
10 -10.4843 2.00000
11 -10.0334 2.00000
12 -9.9007 2.00000
13 -9.5110 2.00000
14 -9.3005 2.00000
15 -9.0470 2.00000
16 -8.6032 2.00000
17 -8.4092 2.00000
18 -8.3053 2.00000
19 -8.2661 2.00000
20 -8.0886 2.00000
21 -7.8054 2.00000
22 -7.3928 2.00000
23 -7.3523 2.00000
24 -7.2210 2.00000
25 -7.1129 2.00000
26 -6.6843 2.00000
27 -6.4085 2.00000
28 -6.3923 2.00000
29 -6.3378 2.00000
30 -5.9754 2.00000
31 -5.8179 2.00000
32 -5.4814 2.00000
33 -5.2360 2.00000
34 -5.0697 2.00000
35 -4.6740 2.00000
36 -4.5854 2.00000
37 -4.2753 2.00000
38 -4.2619 2.00000
39 -4.2227 2.00000
40 -4.1073 2.00000
41 -3.9501 2.00000
42 -3.8259 2.00000
43 -3.8001 2.00000
44 -3.7370 2.00000
45 -3.6674 2.00000
46 -3.6105 2.00000
47 -3.5106 2.00000
48 -3.3885 2.00000
49 -3.2451 2.00000
50 -3.2347 2.00000
51 -2.9484 2.00000
52 -2.8555 2.00000
53 -2.7869 2.00000
54 -2.7368 2.00000
55 -2.6182 2.00000
56 -2.5566 2.00000
57 -2.3531 2.00000
58 -2.2067 2.00000
59 -2.0604 2.00000
60 -2.0363 2.00000
61 -2.0173 2.00000
62 -1.8881 2.00000
63 -1.7652 2.00000
64 -1.6529 2.00000
65 -1.4031 2.00000
66 -1.1812 2.00000
67 -1.1722 2.00000
68 -1.1092 2.00000
69 -1.0465 2.00000
70 -0.7249 2.00000
71 -0.4444 2.00000
72 -0.3590 2.00000
73 1.4304 -0.00000
74 1.5127 -0.00000
75 1.6651 -0.00000
76 1.8541 -0.00000
77 2.0835 -0.00000
78 2.2702 -0.00000
79 2.3685 -0.00000
80 2.7921 -0.00000
81 2.9272 -0.00000
82 3.0082 -0.00000
83 3.2281 -0.00000
84 3.3602 -0.00000
85 3.4338 -0.00000
86 3.4617 -0.00000
87 3.6070 -0.00000
88 3.6575 -0.00000
89 3.8022 -0.00000
90 3.8293 -0.00000
91 3.9723 -0.00000
92 4.2139 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.3763 2.00000
2 -20.5696 2.00000
3 -20.2797 2.00000
4 -20.2340 2.00000
5 -20.0740 2.00000
6 -20.0547 2.00000
7 -19.6073 2.00000
8 -10.7809 2.00000
9 -10.4017 2.00000
10 -10.0160 2.00000
11 -9.6748 2.00000
12 -9.3935 2.00000
13 -9.3110 2.00000
14 -9.2036 2.00000
15 -9.1347 2.00000
16 -9.1219 2.00000
17 -8.9030 2.00000
18 -8.7860 2.00000
19 -8.4655 2.00000
20 -8.2621 2.00000
21 -8.2099 2.00000
22 -7.9085 2.00000
23 -7.6090 2.00000
24 -7.2288 2.00000
25 -7.1144 2.00000
26 -6.8907 2.00000
27 -6.4692 2.00000
28 -6.3224 2.00000
29 -6.1131 2.00000
30 -5.7743 2.00000
31 -5.7447 2.00000
32 -5.7105 2.00000
33 -5.6402 2.00000
34 -5.3715 2.00000
35 -4.9801 2.00000
36 -4.9164 2.00000
37 -4.6714 2.00000
38 -4.5645 2.00000
39 -4.4473 2.00000
40 -4.4360 2.00000
41 -4.2940 2.00000
42 -4.1339 2.00000
43 -3.9262 2.00000
44 -3.7290 2.00000
45 -3.6734 2.00000
46 -3.5327 2.00000
47 -3.3875 2.00000
48 -3.3660 2.00000
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52 -2.6680 2.00000
53 -2.6303 2.00000
54 -2.4767 2.00000
55 -2.2881 2.00000
56 -2.0765 2.00000
57 -1.8847 2.00000
58 -1.7336 2.00000
59 -1.6661 2.00000
60 -1.6065 2.00000
61 -1.5598 2.00000
62 -1.2799 2.00000
63 -1.2036 2.00000
64 -1.0719 2.00000
65 -0.9486 2.00000
66 -0.7856 2.00000
67 -0.6660 2.00000
68 -0.6092 2.00000
69 -0.5443 2.00000
70 -0.3511 2.00000
71 -0.2149 2.00000
72 -0.0802 2.00005
73 1.5932 -0.00000
74 1.6629 -0.00000
75 2.0697 -0.00000
76 2.1994 -0.00000
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78 2.3824 -0.00000
79 2.4673 -0.00000
80 2.5086 -0.00000
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83 2.7929 -0.00000
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90 3.8004 -0.00000
91 3.8986 -0.00000
92 3.9418 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.3760 2.00000
2 -20.4309 2.00000
3 -20.4053 2.00000
4 -20.2792 2.00000
5 -20.2337 2.00000
6 -19.7504 2.00000
7 -19.7170 2.00000
8 -10.4555 2.00000
9 -10.2336 2.00000
10 -10.1207 2.00000
11 -9.7563 2.00000
12 -9.7140 2.00000
13 -9.4610 2.00000
14 -9.3204 2.00000
15 -9.1386 2.00000
16 -8.9494 2.00000
17 -8.9143 2.00000
18 -8.8936 2.00000
19 -8.8212 2.00000
20 -8.3455 2.00000
21 -8.3362 2.00000
22 -8.1268 2.00000
23 -7.6140 2.00000
24 -7.1539 2.00000
25 -7.1202 2.00000
26 -6.5900 2.00000
27 -6.2947 2.00000
28 -5.9406 2.00000
29 -5.7187 2.00000
30 -5.6347 2.00000
31 -5.4705 2.00000
32 -5.3231 2.00000
33 -5.2970 2.00000
34 -5.1028 2.00000
35 -4.9152 2.00000
36 -4.7639 2.00000
37 -4.5781 2.00000
38 -4.4566 2.00000
39 -4.3164 2.00000
40 -4.2243 2.00000
41 -4.0600 2.00000
42 -4.0407 2.00000
43 -4.0090 2.00000
44 -3.9518 2.00000
45 -3.7622 2.00000
46 -3.6863 2.00000
47 -3.3862 2.00000
48 -3.3088 2.00000
49 -3.2833 2.00000
50 -3.1438 2.00000
51 -3.0710 2.00000
52 -3.0194 2.00000
53 -2.8995 2.00000
54 -2.7121 2.00000
55 -2.6813 2.00000
56 -2.5100 2.00000
57 -2.3261 2.00000
58 -2.1336 2.00000
59 -2.0640 2.00000
60 -1.9397 2.00000
61 -1.7376 2.00000
62 -1.5205 2.00000
63 -1.4830 2.00000
64 -1.3580 2.00000
65 -1.2541 2.00000
66 -1.0407 2.00000
67 -0.9667 2.00000
68 -0.8634 2.00000
69 -0.6123 2.00000
70 -0.4917 2.00000
71 -0.3039 2.00000
72 -0.0279 2.00023
73 1.7896 -0.00000
74 2.0748 -0.00000
75 2.4192 -0.00000
76 2.5440 -0.00000
77 2.5747 -0.00000
78 2.6898 -0.00000
79 2.7877 -0.00000
80 2.8807 -0.00000
81 3.0164 -0.00000
82 3.0817 -0.00000
83 3.2852 -0.00000
84 3.3899 -0.00000
85 3.4960 -0.00000
86 3.6274 -0.00000
87 3.7475 -0.00000
88 3.9165 -0.00000
89 3.9838 -0.00000
90 4.0750 -0.00000
91 4.1451 -0.00000
92 4.2520 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.050 26.582 0.001 0.000 -0.000 0.001 0.001 -0.000
26.582 37.096 0.001 0.001 -0.000 0.002 0.001 -0.000
0.001 0.001 4.274 -0.000 -0.000 7.969 -0.000 -0.000
0.000 0.001 -0.000 4.274 0.000 -0.000 7.969 0.000
-0.000 -0.000 -0.000 0.000 4.274 -0.000 0.000 7.969
0.001 0.002 7.969 -0.000 -0.000 14.869 -0.001 -0.000
0.001 0.001 -0.000 7.969 0.000 -0.001 14.869 0.000
-0.000 -0.000 -0.000 0.000 7.969 -0.000 0.000 14.869
total augmentation occupancy for first ion, spin component: 1
5.566 -2.084 0.011 0.048 0.012 -0.004 -0.015 -0.004
-2.084 0.894 -0.017 -0.044 -0.008 0.004 0.011 0.002
0.011 -0.017 2.991 0.007 0.019 -0.672 -0.000 -0.007
0.048 -0.044 0.007 2.900 -0.007 -0.000 -0.651 0.002
0.012 -0.008 0.019 -0.007 2.896 -0.007 0.002 -0.642
-0.004 0.004 -0.672 -0.000 -0.007 0.159 -0.000 0.002
-0.015 0.011 -0.000 -0.651 0.002 -0.000 0.154 -0.000
-0.004 0.002 -0.007 0.002 -0.642 0.002 -0.000 0.151
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 54.17790 54.17790 54.17790
Ewald 13115.84021-15829.65020 13063.24778 65.84447 46.50940 -104.28326
Hartree 14557.83347-13323.46373 14434.18990 4.88304 15.68165 -12.68602
E(xc) -533.44597 -534.42960 -532.69059 0.29608 0.05386 -0.26769
Local -29466.76321 27322.02637-29283.79476 -58.25346 -53.22127 97.96009
n-local 694.91551 691.92568 686.20415 1.49127 0.13034 -4.74225
augment -87.70902 -83.36068 -85.69010 -0.84311 -0.34348 1.52812
Kinetic 1666.33154 1695.34161 1658.20959 -15.46244 -9.15908 23.16274
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.1804411 -7.4326502 -6.1461417 -2.0441451 -0.3485923 0.6717312
in kB 1.7984189 -11.3237495 -9.3637353 -3.1142845 -0.5310854 1.0233922
external PRESSURE = -6.2963553 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
-----------------------------------------------------------------------------------------------
0.393E+00 0.909E+02 0.345E+01 -.368E+00 -.912E+02 -.365E+01 -.198E-01 0.288E+00 0.234E+00 -.567E-03 0.951E-04 -.129E-03
-.348E+00 0.839E+01 -.399E+00 0.314E+00 -.849E+01 0.164E+00 0.258E-01 0.112E+00 0.237E+00 -.507E-03 -.837E-04 -.597E-03
0.642E+00 0.894E+02 -.402E+01 -.596E+00 -.899E+02 0.404E+01 -.185E-01 0.551E+00 -.153E-01 0.187E-03 0.317E-03 0.629E-03
0.122E+01 0.763E+01 0.197E+01 -.107E+01 -.760E+01 -.144E+01 -.147E+00 -.487E-01 -.488E+00 0.312E-03 -.369E-04 0.113E-03
0.270E+02 -.311E+03 0.343E+02 -.261E+02 0.313E+03 -.327E+02 -.844E+00 -.182E+01 -.155E+01 -.281E-02 0.204E-02 0.775E-03
-.129E+02 -.321E+03 -.415E+02 0.118E+02 0.323E+03 0.398E+02 0.105E+01 -.250E+01 0.179E+01 -.128E-02 0.192E-02 -.279E-03
-.435E+00 -.167E+03 -.735E+01 0.474E+00 0.167E+03 0.653E+01 -.116E+00 -.438E-01 0.806E+00 -.118E-02 0.675E-03 0.976E-03
-.210E+01 -.183E+03 0.114E+02 0.195E+01 0.183E+03 -.933E+01 0.875E-01 0.410E+00 -.197E+01 0.471E-03 0.668E-03 0.318E-03
-.911E-01 -.755E+02 -.108E+01 0.183E+00 0.763E+02 0.797E+00 -.105E+00 -.708E+00 0.217E+00 -.558E-03 0.111E-02 -.409E-03
0.253E+01 0.187E+03 0.506E+02 -.255E+01 -.185E+03 -.523E+02 0.264E-01 -.149E+01 0.176E+01 -.414E-03 0.170E-02 -.105E-02
0.210E+01 -.823E+02 -.394E+01 -.229E+01 0.817E+02 0.337E+01 0.146E+00 0.530E+00 0.594E+00 0.244E-03 -.133E-03 0.129E-03
0.154E+01 0.185E+03 -.501E+02 -.172E+01 -.184E+03 0.518E+02 0.186E+00 -.131E+01 -.179E+01 0.125E-03 0.103E-02 0.345E-03
0.240E+00 0.937E+02 0.251E+01 -.226E+00 -.939E+02 -.277E+01 0.198E-01 0.246E+00 0.258E+00 0.826E-03 0.692E-03 0.628E-04
0.354E+00 0.149E+02 -.552E+00 -.309E+00 -.147E+02 0.180E+00 -.411E-01 -.192E+00 0.375E+00 0.876E-03 0.236E-03 -.140E-03
-.183E+00 0.906E+02 -.394E+01 0.173E+00 -.910E+02 0.398E+01 0.361E-01 0.425E+00 -.282E-01 -.206E-04 0.381E-03 0.384E-03
-.144E+01 0.953E+01 0.174E+01 0.124E+01 -.932E+01 -.128E+01 0.174E+00 -.279E+00 -.399E+00 -.269E-03 -.276E-03 0.397E-03
-.323E+02 -.250E+03 0.847E+01 0.349E+02 0.249E+03 -.888E+01 -.258E+01 0.182E+01 0.332E+00 -.456E-02 0.374E-02 -.103E-02
0.201E+01 -.127E+03 0.590E+02 -.238E+01 0.126E+03 -.592E+02 0.331E+00 0.167E+01 0.125E+00 0.173E-02 0.358E-02 0.145E-02
-.271E+00 -.176E+03 0.474E+01 0.760E+00 0.176E+03 -.361E+01 -.495E+00 -.262E+00 -.112E+01 -.115E-02 0.236E-02 -.998E-04
0.442E+00 -.634E+02 0.413E+00 -.422E+00 0.642E+02 -.635E+00 -.730E-01 -.715E+00 0.178E+00 0.107E-02 -.504E-05 -.699E-05
0.198E+01 0.187E+03 0.494E+02 -.207E+01 -.186E+03 -.510E+02 0.114E+00 -.152E+01 0.163E+01 0.568E-03 -.128E-03 -.204E-03
-.210E+01 -.804E+02 -.351E+01 0.228E+01 0.799E+02 0.302E+01 -.172E+00 0.436E+00 0.452E+00 -.543E-03 0.684E-03 -.254E-03
0.226E+01 0.187E+03 -.496E+02 -.228E+01 -.185E+03 0.514E+02 0.390E-01 -.140E+01 -.188E+01 0.576E-04 0.586E-03 -.125E-04
-.434E+02 -.423E+03 -.145E+00 0.726E+02 0.445E+03 -.450E+01 -.292E+02 -.228E+02 0.457E+01 -.308E-02 0.675E-02 -.643E-03
-.171E+01 -.636E+03 0.126E+01 0.125E+02 0.666E+03 -.231E+02 -.108E+02 -.298E+02 0.218E+02 -.330E-01 -.159E-01 -.157E-01
-.254E+02 0.610E+03 0.512E+02 0.488E+02 -.630E+03 -.576E+02 -.233E+02 0.205E+02 0.635E+01 0.578E-03 -.990E-04 0.407E-02
-.265E+02 0.607E+03 -.505E+02 0.498E+02 -.628E+03 0.568E+02 -.232E+02 0.205E+02 -.627E+01 0.190E-02 0.184E-02 -.390E-02
-.257E+02 0.616E+03 0.511E+02 0.494E+02 -.637E+03 -.581E+02 -.237E+02 0.211E+02 0.692E+01 0.191E-02 -.158E-02 -.310E-02
-.251E+02 0.610E+03 -.510E+02 0.486E+02 -.630E+03 0.576E+02 -.234E+02 0.205E+02 -.644E+01 0.154E-02 0.895E-03 -.104E-02
-.241E+02 -.638E+03 0.807E+02 0.204E+02 0.648E+03 -.121E+03 0.359E+01 -.930E+01 0.404E+02 -.199E-01 0.586E-02 -.655E-02
0.630E+02 -.221E+03 -.349E+02 -.651E+02 0.218E+03 0.367E+02 0.193E+01 0.273E+01 -.173E+01 -.397E-02 0.135E-03 0.106E-02
0.415E+02 0.107E+03 -.307E+02 -.469E+02 -.107E+03 0.355E+02 0.532E+01 0.795E+00 -.468E+01 -.619E-03 0.380E-03 0.655E-03
0.408E+02 0.106E+03 0.307E+02 -.462E+02 -.107E+03 -.354E+02 0.526E+01 0.774E+00 0.469E+01 0.194E-03 0.458E-03 0.199E-03
0.426E+02 0.108E+03 -.314E+02 -.480E+02 -.108E+03 0.362E+02 0.539E+01 0.748E+00 -.473E+01 0.591E-03 0.353E-03 -.427E-03
0.420E+02 0.107E+03 0.307E+02 -.473E+02 -.108E+03 -.354E+02 0.533E+01 0.818E+00 0.470E+01 0.247E-03 0.418E-03 0.729E-04
0.581E+02 -.879E+02 -.582E+02 -.639E+02 0.870E+02 0.639E+02 0.592E+01 0.839E+00 -.558E+01 0.209E-02 0.237E-03 -.307E-02
-.581E+02 -.136E+03 -.465E+02 0.640E+02 0.139E+03 0.516E+02 -.578E+01 -.347E+01 -.494E+01 0.198E-02 0.165E-02 0.190E-02
0.548E+02 -.601E+02 -.534E+02 -.605E+02 0.602E+02 0.587E+02 0.577E+01 0.241E-01 -.526E+01 0.224E-02 0.424E-03 -.160E-02
-----------------------------------------------------------------------------------------------
0.103E+03 -.182E+02 -.494E+02 0.142E-13 -.924E-13 0.000E+00 -.103E+03 0.182E+02 0.495E+02 -.547E-01 0.230E-01 -.267E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.27982 6.24914 1.95752 0.004880 0.020119 0.037716
1.32962 8.21344 0.64897 -0.008179 0.016598 0.001647
3.18398 6.26378 3.36961 0.027375 0.045152 0.008897
3.24716 8.23570 4.69557 -0.000036 -0.017883 0.046610
1.33283 14.17940 1.57998 0.042785 0.064022 0.048991
2.47151 14.30359 4.04072 -0.077617 -0.021507 0.046956
1.43028 12.00402 0.68816 -0.078634 0.011068 -0.009099
3.31159 12.16339 4.71708 -0.063000 -0.061847 0.069062
1.36473 10.11272 2.06416 -0.012617 0.036887 -0.071196
1.26159 4.25903 0.64732 0.010795 -0.059876 0.050339
3.31809 10.19655 3.35943 -0.041763 -0.022661 0.024912
3.17667 4.26779 4.68727 0.012392 -0.044227 -0.049258
5.10719 6.21657 1.98799 0.035749 0.056743 0.000082
5.15912 8.14862 0.64109 0.005246 0.012192 0.003025
7.03391 6.25498 3.36656 0.026345 0.018344 0.009109
7.07301 8.22061 4.69866 -0.016169 -0.070608 0.059504
0.14561 14.12466 3.59294 0.079150 -0.017434 -0.075039
5.25105 12.07657 0.66666 -0.035692 0.043152 -0.094076
7.18592 12.13879 4.72633 -0.007266 -0.040280 0.007096
5.21155 10.09081 1.96161 -0.052302 0.049290 -0.044012
5.09404 4.24318 0.65295 0.019948 -0.051297 0.018368
7.08667 10.18325 3.38248 -0.001164 -0.069014 -0.038170
7.00949 4.25239 4.68298 0.021392 0.013784 -0.043526
5.32328 13.31793 1.80980 -0.039917 0.008585 -0.081545
6.85304 15.47402 3.88659 -0.043160 -0.145985 -0.037410
1.32885 2.95629 1.72827 0.093858 0.002528 -0.101037
3.24042 2.96623 3.60526 0.113117 0.030465 0.079736
5.16092 2.91535 1.70520 0.066805 0.032326 -0.091163
7.07169 2.94481 3.60520 0.082976 0.071822 0.111559
3.76873 16.08523 1.74165 -0.142197 -0.015968 -0.079881
2.92247 15.19722 2.29658 -0.102143 -0.041976 0.028568
0.56775 2.87532 2.37720 -0.057298 0.024151 0.029894
2.48253 2.88772 2.95083 -0.054699 0.041621 -0.014115
4.40003 2.84188 2.35290 -0.043451 0.027413 0.055701
6.31115 2.86108 2.95648 -0.048172 0.022426 -0.032731
6.15531 15.34629 4.55544 0.104557 0.022552 0.088353
4.43164 16.47456 2.33848 0.142415 -0.049258 0.073659
4.58545 13.29260 2.45966 0.035691 0.058581 -0.037525
-----------------------------------------------------------------------------------
total drift: -0.009917 0.011543 0.008924
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -207.8995201219 eV
energy without entropy= -207.9015703860 energy(sigma->0) = -207.90020354
d Force = 0.7627862E-02[ 0.586E-02, 0.939E-02] d Energy = 0.7575248E-02 0.526E-04
d Force =-0.1700521E+01[-0.167E+01,-0.173E+01] d Ewald =-0.1700458E+01-0.631E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.007575 1 .order -0.007628 -0.009391 -0.005865
(g-gl).g = 0.286E-01 g.g = 0.258E-01 gl.gl = 0.444E-01
g(Force) = 0.258E-01 g(Stress)= 0.000E+00 ortho =-0.428E-03
gamma = 0.64413
trial = 0.36769
opt step = 1.24512 (harmonic = 0.97914) maximal distance =0.04150175
next E = -207.905803 (d E = -0.01386)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.2908062E-01 (-0.1254346E+01)
number of electron 143.9999959 magnetization
augmentation part -0.5683440 magnetization
free energy = -0.207870437996E+03 energy without entropy= -0.207872495345E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 2) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.3293920E-01 (-0.3629623E-01)
number of electron 143.9999960 magnetization
augmentation part -0.5662039 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8156
0.8156
free energy = -0.207903377194E+03 energy without entropy= -0.207905438981E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 3) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) : 0.1242001E-02 (-0.6304995E-03)
number of electron 143.9999960 magnetization
augmentation part -0.5676027 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3205
1.1741 1.4669
free energy = -0.207902135192E+03 energy without entropy= -0.207904198009E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 4) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.4765675E-03 (-0.3323864E-03)
number of electron 143.9999960 magnetization
augmentation part -0.5698153 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3573
2.1559 0.9580 0.9580
free energy = -0.207901658625E+03 energy without entropy= -0.207903717926E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 5) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.1835055E-03 (-0.1515983E-03)
number of electron 143.9999960 magnetization
augmentation part -0.5700097 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3460
2.3553 0.8583 1.0851 1.0851
free energy = -0.207901842130E+03 energy without entropy= -0.207903901386E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 6) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.4780650E-05 (-0.2220935E-04)
number of electron 143.9999960 magnetization
augmentation part -0.5695211 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3175
2.4057 0.9486 0.9486 1.1421 1.1421
free energy = -0.207901846911E+03 energy without entropy= -0.207903906771E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 7) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.1357148E-06 (-0.2570688E-05)
number of electron 143.9999960 magnetization
augmentation part -0.5695211 magnetization
free energy = -0.207901847047E+03 energy without entropy= -0.207903906787E+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 -88.6393 2 -88.6808 3 -88.6677 4 -88.7010 5 -88.3524
6 -88.4128 7 -88.5463 8 -88.6468 9 -88.5831 10 -89.0384
11 -88.7028 12 -89.0443 13 -88.6340 14 -88.6317 15 -88.6643
16 -88.6734 17 -89.1570 18 -89.1446 19 -88.6038 20 -88.5706
21 -89.0533 22 -88.6866 23 -89.0677 24 -76.0001 25 -75.9853
26 -75.8622 27 -75.8360 28 -75.8563 29 -75.8860 30 -76.8859
31 -32.9321 32 -39.2580 33 -39.2057 34 -39.2488 35 -39.2858
36 -40.0802 37 -40.5732 38 -40.1641
E-fermi : 0.5568 XC(G=0): -5.6050 alpha+bet : -6.0334
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soft charge-density along one line, 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 54.17790 54.17790 54.17790
Ewald 13118.65924-15838.29630 13072.91087 62.40206 44.00061 -105.12135
Hartree 14560.27225-13327.84537 14439.61217 4.46196 15.46430 -12.03538
E(xc) -533.49004 -534.45238 -532.69952 0.27877 0.05918 -0.25926
Local -29472.48470 27334.29496-29297.43412 -55.31505 -50.67702 97.78149
n-local 694.94518 691.70645 686.14684 1.49866 -0.08560 -4.85531
augment -87.65893 -83.31614 -85.77707 -0.78166 -0.31827 1.54507
Kinetic 1667.16728 1696.03359 1657.12382 -14.50664 -8.92440 23.29931
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.5881947 -7.6972880 -5.9391060 -1.9619001 -0.4811844 0.3545696
in kB 2.4196375 -11.7269290 -9.0483134 -2.9889831 -0.7330914 0.5401918
external PRESSURE = -6.1185350 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)
-----------------------------------------------------------------------------------
1.28379 6.24673 1.95770 0.028192 0.045845 0.052530
1.33135 8.21354 0.64756 0.020058 0.030242 0.064861
3.19013 6.26615 3.37305 0.021191 0.016121 -0.027985
3.25354 8.23546 4.70157 -0.021218 -0.021354 0.020907
1.32544 14.17995 1.58506 0.054043 0.051195 0.025063
2.47105 14.30640 4.03865 -0.106616 -0.031858 0.049501
1.42443 12.00465 0.69049 -0.075676 0.073729 -0.066945
3.30808 12.16427 4.72158 -0.045227 -0.075031 0.050453
1.36843 10.11974 2.06238 -0.037409 -0.070189 -0.018338
1.26290 4.25651 0.64459 0.026552 -0.087963 0.126075
3.32072 10.19307 3.36306 -0.048541 0.031274 0.004408
3.17848 4.26678 4.68966 0.023079 -0.063354 -0.131213
5.11435 6.21800 1.98657 0.008535 0.034628 0.017323
5.16703 8.15251 0.64334 -0.044423 -0.022456 0.022655
7.03871 6.25727 3.36842 0.019538 -0.023398 -0.012419
7.07556 8.21740 4.70277 0.008635 -0.030907 0.006562
0.14153 14.11875 3.59484 0.087223 0.013439 -0.104318
5.25589 12.07834 0.66374 -0.161406 0.049805 -0.020332
7.17988 12.13865 4.72201 0.079702 -0.100987 0.026562
5.21407 10.09167 1.96166 -0.060101 0.085096 -0.030018
5.09637 4.24196 0.64926 0.023049 -0.077799 0.102279
7.08709 10.17841 3.38256 0.033431 -0.051673 -0.038919
7.01116 4.25357 4.68423 0.029133 -0.031167 -0.107592
5.31700 13.31997 1.80760 0.422322 0.016218 -0.473276
6.82168 15.45238 3.87084 -0.205336 -0.160745 0.200740
1.33175 2.95384 1.72971 0.192965 0.074609 -0.263140
3.24321 2.96592 3.60278 0.197732 0.098458 0.217688
5.16200 2.91245 1.70242 0.112094 0.093618 -0.161825
7.07372 2.94382 3.60539 0.190450 0.140164 0.254446
3.75579 16.09193 1.73318 0.088706 0.108999 0.127684
2.91449 15.20420 2.29509 -0.125650 -0.066557 0.023437
0.57057 2.87783 2.37167 -0.171577 -0.009910 0.139637
2.48419 2.89148 2.95484 -0.139114 0.012884 -0.104050
4.40322 2.84506 2.35081 -0.090825 0.010332 0.090368
6.31493 2.86317 2.96177 -0.164267 -0.007094 -0.138232
6.16102 15.32369 4.58469 0.274212 0.086063 -0.121057
4.42774 16.48012 2.33178 -0.065254 -0.170202 -0.114048
4.58741 13.30983 2.44829 -0.378201 0.029924 0.310529
-----------------------------------------------------------------------------------
total drift: 0.002469 -0.001531 0.006139
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -207.9018470466 eV
energy without entropy= -207.9039067872 energy(sigma->0) = -207.90253363
d Force = 0.2235112E-02[-0.952E-02, 0.140E-01] d Energy = 0.2326925E-02-0.918E-04
d Force =-0.3837487E+01[-0.368E+01,-0.399E+01] d Ewald =-0.3836061E+01-0.143E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.3174233E-02 (-0.2052979E+00)
number of electron 143.9999993 magnetization
augmentation part -0.5698562 magnetization
free energy = -0.207898672678E+03 energy without entropy= -0.207900729552E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 2) ---------------------------------------
eigenvalue-minimisations : 812
total energy-change (2. order) :-0.5311744E-02 (-0.5837026E-02)
number of electron 143.9999992 magnetization
augmentation part -0.5699802 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8094
0.8094
free energy = -0.207903984422E+03 energy without entropy= -0.207906039036E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 3) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.2361621E-03 (-0.9710530E-04)
number of electron 143.9999992 magnetization
augmentation part -0.5694467 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3519
1.1488 1.5551
free energy = -0.207903748260E+03 energy without entropy= -0.207905803066E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 4) ---------------------------------------
eigenvalue-minimisations : 860
total energy-change (2. order) : 0.4176271E-04 (-0.1011046E-03)
number of electron 143.9999992 magnetization
augmentation part -0.5701296 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2340
1.9130 0.9908 0.7982
free energy = -0.207903706497E+03 energy without entropy= -0.207905762663E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 5) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.1762798E-04 (-0.2705252E-04)
number of electron 143.9999992 magnetization
augmentation part -0.5700450 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3715
2.4248 1.1007 1.1007 0.8597
free energy = -0.207903724125E+03 energy without entropy= -0.207905779986E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 6) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.3515335E-05 (-0.1567195E-04)
number of electron 143.9999992 magnetization
augmentation part -0.5696609 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2276
2.3685 1.0318 1.0318 0.8530 0.8530
free energy = -0.207903727641E+03 energy without entropy= -0.207905783393E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 7) ---------------------------------------
eigenvalue-minimisations : 564
total energy-change (2. order) : 0.1125775E-05 (-0.1813341E-05)
number of electron 143.9999992 magnetization
augmentation part -0.5696609 magnetization
free energy = -0.207903726515E+03 energy without entropy= -0.207905782272E+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 -88.6362 2 -88.6788 3 -88.6660 4 -88.6996 5 -88.3531
6 -88.4089 7 -88.5457 8 -88.6454 9 -88.5821 10 -89.0340
11 -88.7020 12 -89.0420 13 -88.6317 14 -88.6306 15 -88.6627
16 -88.6723 17 -89.1589 18 -89.1424 19 -88.6041 20 -88.5698
21 -89.0521 22 -88.6853 23 -89.0655 24 -76.0042 25 -75.9872
26 -75.8627 27 -75.8376 28 -75.8645 29 -75.8886 30 -76.8844
31 -32.9302 32 -39.2381 33 -39.1933 34 -39.2489 35 -39.2658
36 -40.1187 37 -40.6060 38 -40.1028
E-fermi : 0.5596 XC(G=0): -5.6047 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3589 2.00000
2 -20.6022 2.00000
3 -20.3142 2.00000
4 -20.2306 2.00000
5 -20.0756 2.00000
6 -20.0610 2.00000
7 -19.5675 2.00000
8 -11.2376 2.00000
9 -10.7682 2.00000
10 -10.2887 2.00000
11 -9.7012 2.00000
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14 -9.1904 2.00000
15 -8.9737 2.00000
16 -8.8188 2.00000
17 -8.7134 2.00000
18 -8.5011 2.00000
19 -8.1606 2.00000
20 -8.0594 2.00000
21 -8.0127 2.00000
22 -7.8332 2.00000
23 -7.5368 2.00000
24 -7.1921 2.00000
25 -7.0331 2.00000
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27 -6.5028 2.00000
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29 -6.2497 2.00000
30 -5.8932 2.00000
31 -5.6383 2.00000
32 -5.5909 2.00000
33 -5.3423 2.00000
34 -5.2424 2.00000
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36 -4.6979 2.00000
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51 -2.9802 2.00000
52 -2.9287 2.00000
53 -2.8599 2.00000
54 -2.6094 2.00000
55 -2.4829 2.00000
56 -2.4263 2.00000
57 -2.2252 2.00000
58 -2.0882 2.00000
59 -2.0640 2.00000
60 -2.0050 2.00000
61 -1.6474 2.00000
62 -1.5534 2.00000
63 -1.4441 2.00000
64 -1.3706 2.00000
65 -1.2209 2.00000
66 -1.1334 2.00000
67 -0.8368 2.00000
68 -0.5437 2.00000
69 -0.4406 2.00000
70 -0.3187 2.00000
71 0.0296 2.00115
72 0.3920 1.99825
73 1.4097 -0.00000
74 1.4693 -0.00000
75 1.5884 -0.00000
76 1.6814 -0.00000
77 1.8545 -0.00000
78 1.8904 -0.00000
79 1.9889 -0.00000
80 2.0443 -0.00000
81 2.2210 -0.00000
82 2.4399 -0.00000
83 2.6578 -0.00000
84 2.7817 -0.00000
85 2.9726 -0.00000
86 3.2117 -0.00000
87 3.2450 -0.00000
88 3.3369 -0.00000
89 3.3629 -0.00000
90 3.4335 -0.00000
91 3.5757 -0.00000
92 3.6410 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.3586 2.00000
2 -20.4583 2.00000
3 -20.4289 2.00000
4 -20.3138 2.00000
5 -20.2306 2.00000
6 -19.7247 2.00000
7 -19.6932 2.00000
8 -10.8612 2.00000
9 -10.6634 2.00000
10 -10.4839 2.00000
11 -10.0379 2.00000
12 -9.8975 2.00000
13 -9.4943 2.00000
14 -9.3136 2.00000
15 -9.0413 2.00000
16 -8.6250 2.00000
17 -8.3973 2.00000
18 -8.3055 2.00000
19 -8.2622 2.00000
20 -8.0941 2.00000
21 -7.8032 2.00000
22 -7.3959 2.00000
23 -7.3564 2.00000
24 -7.2229 2.00000
25 -7.1147 2.00000
26 -6.6889 2.00000
27 -6.4104 2.00000
28 -6.3962 2.00000
29 -6.3376 2.00000
30 -5.9765 2.00000
31 -5.8186 2.00000
32 -5.4817 2.00000
33 -5.2418 2.00000
34 -5.0701 2.00000
35 -4.6770 2.00000
36 -4.5857 2.00000
37 -4.2712 2.00000
38 -4.2571 2.00000
39 -4.2182 2.00000
40 -4.1108 2.00000
41 -3.9559 2.00000
42 -3.8303 2.00000
43 -3.7976 2.00000
44 -3.7389 2.00000
45 -3.6626 2.00000
46 -3.6123 2.00000
47 -3.5118 2.00000
48 -3.3889 2.00000
49 -3.2445 2.00000
50 -3.2364 2.00000
51 -2.9532 2.00000
52 -2.8584 2.00000
53 -2.7928 2.00000
54 -2.7391 2.00000
55 -2.6211 2.00000
56 -2.5587 2.00000
57 -2.3555 2.00000
58 -2.2042 2.00000
59 -2.0642 2.00000
60 -2.0431 2.00000
61 -2.0214 2.00000
62 -1.8903 2.00000
63 -1.7690 2.00000
64 -1.6511 2.00000
65 -1.4078 2.00000
66 -1.1848 2.00000
67 -1.1729 2.00000
68 -1.1106 2.00000
69 -1.0495 2.00000
70 -0.7291 2.00000
71 -0.4503 2.00000
72 -0.3594 2.00000
73 1.4284 -0.00000
74 1.5117 -0.00000
75 1.6577 -0.00000
76 1.8493 -0.00000
77 2.0802 -0.00000
78 2.2647 -0.00000
79 2.3707 -0.00000
80 2.7932 -0.00000
81 2.9252 -0.00000
82 3.0091 -0.00000
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85 3.4292 -0.00000
86 3.4608 -0.00000
87 3.6031 -0.00000
88 3.6482 -0.00000
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90 3.8304 -0.00000
91 3.9713 -0.00000
92 4.2129 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.3585 2.00000
2 -20.5714 2.00000
3 -20.3086 2.00000
4 -20.2340 2.00000
5 -20.0737 2.00000
6 -20.0592 2.00000
7 -19.6100 2.00000
8 -10.7841 2.00000
9 -10.4020 2.00000
10 -10.0147 2.00000
11 -9.6750 2.00000
12 -9.3930 2.00000
13 -9.3109 2.00000
14 -9.2045 2.00000
15 -9.1346 2.00000
16 -9.1218 2.00000
17 -8.9087 2.00000
18 -8.7865 2.00000
19 -8.4699 2.00000
20 -8.2553 2.00000
21 -8.2119 2.00000
22 -7.9039 2.00000
23 -7.6147 2.00000
24 -7.2305 2.00000
25 -7.1146 2.00000
26 -6.8934 2.00000
27 -6.4742 2.00000
28 -6.3276 2.00000
29 -6.1166 2.00000
30 -5.7794 2.00000
31 -5.7493 2.00000
32 -5.7098 2.00000
33 -5.6451 2.00000
34 -5.3743 2.00000
35 -4.9764 2.00000
36 -4.9179 2.00000
37 -4.6724 2.00000
38 -4.5647 2.00000
39 -4.4444 2.00000
40 -4.4318 2.00000
41 -4.3025 2.00000
42 -4.1344 2.00000
43 -3.9289 2.00000
44 -3.7295 2.00000
45 -3.6735 2.00000
46 -3.5330 2.00000
47 -3.3869 2.00000
48 -3.3627 2.00000
49 -3.2991 2.00000
50 -3.0686 2.00000
51 -2.7939 2.00000
52 -2.6713 2.00000
53 -2.6308 2.00000
54 -2.4774 2.00000
55 -2.2877 2.00000
56 -2.0812 2.00000
57 -1.8868 2.00000
58 -1.7368 2.00000
59 -1.6686 2.00000
60 -1.6110 2.00000
61 -1.5608 2.00000
62 -1.2837 2.00000
63 -1.2064 2.00000
64 -1.0718 2.00000
65 -0.9514 2.00000
66 -0.7880 2.00000
67 -0.6698 2.00000
68 -0.6119 2.00000
69 -0.5475 2.00000
70 -0.3558 2.00000
71 -0.2258 2.00000
72 -0.0834 2.00005
73 1.5911 -0.00000
74 1.6635 -0.00000
75 2.0659 -0.00000
76 2.1948 -0.00000
77 2.2975 -0.00000
78 2.3789 -0.00000
79 2.4646 -0.00000
80 2.5051 -0.00000
81 2.5986 -0.00000
82 2.7330 -0.00000
83 2.7884 -0.00000
84 2.9675 -0.00000
85 3.1852 -0.00000
86 3.2949 -0.00000
87 3.3847 -0.00000
88 3.4205 -0.00000
89 3.5254 -0.00000
90 3.7996 -0.00000
91 3.8946 -0.00000
92 3.9389 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.3582 2.00000
2 -20.4349 2.00000
3 -20.4050 2.00000
4 -20.3081 2.00000
5 -20.2337 2.00000
6 -19.7521 2.00000
7 -19.7205 2.00000
8 -10.4543 2.00000
9 -10.2402 2.00000
10 -10.1198 2.00000
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13 -9.4514 2.00000
14 -9.3344 2.00000
15 -9.1343 2.00000
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17 -8.9141 2.00000
18 -8.8961 2.00000
19 -8.8183 2.00000
20 -8.3409 2.00000
21 -8.3294 2.00000
22 -8.1200 2.00000
23 -7.6348 2.00000
24 -7.1561 2.00000
25 -7.1218 2.00000
26 -6.5860 2.00000
27 -6.3040 2.00000
28 -5.9430 2.00000
29 -5.7195 2.00000
30 -5.6357 2.00000
31 -5.4724 2.00000
32 -5.3259 2.00000
33 -5.2989 2.00000
34 -5.1026 2.00000
35 -4.9159 2.00000
36 -4.7619 2.00000
37 -4.5780 2.00000
38 -4.4578 2.00000
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53 -2.9032 2.00000
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55 -2.6830 2.00000
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61 -1.7422 2.00000
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63 -1.4859 2.00000
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68 -0.8648 2.00000
69 -0.6171 2.00000
70 -0.4952 2.00000
71 -0.3098 2.00000
72 -0.0310 2.00024
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78 2.6907 -0.00000
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88 3.9156 -0.00000
89 3.9805 -0.00000
90 4.0734 -0.00000
91 4.1432 -0.00000
92 4.2489 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.050 26.582 0.001 0.000 -0.000 0.001 0.001 -0.000
26.582 37.097 0.001 0.001 -0.000 0.002 0.001 -0.000
0.001 0.001 4.274 -0.000 -0.000 7.969 -0.000 -0.000
0.000 0.001 -0.000 4.274 0.000 -0.000 7.969 0.000
-0.000 -0.000 -0.000 0.000 4.274 -0.000 0.000 7.969
0.001 0.002 7.969 -0.000 -0.000 14.869 -0.001 -0.000
0.001 0.001 -0.000 7.969 0.000 -0.001 14.869 0.000
-0.000 -0.000 -0.000 0.000 7.969 -0.000 0.000 14.868
total augmentation occupancy for first ion, spin component: 1
5.552 -2.076 0.012 0.048 0.007 -0.004 -0.015 -0.003
-2.076 0.890 -0.018 -0.044 -0.006 0.005 0.011 0.002
0.012 -0.018 2.985 0.009 0.019 -0.670 -0.001 -0.007
0.048 -0.044 0.009 2.895 -0.008 -0.001 -0.649 0.002
0.007 -0.006 0.019 -0.008 2.890 -0.007 0.002 -0.640
-0.004 0.005 -0.670 -0.001 -0.007 0.159 -0.000 0.002
-0.015 0.011 -0.001 -0.649 0.002 -0.000 0.153 -0.001
-0.003 0.002 -0.007 0.002 -0.640 0.002 -0.001 0.150
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 54.17790 54.17790 54.17790
Ewald 13117.52663-15834.79804 13069.02882 63.80046 44.99762 -104.89018
Hartree 14559.31024-13326.04561 14437.42748 4.63426 15.55392 -12.31465
E(xc) -533.47218 -534.44330 -532.69595 0.28594 0.05711 -0.26287
Local -29470.19413 27329.31634-29291.92910 -56.50225 -51.69961 97.94853
n-local 694.91379 691.78431 686.15127 1.49687 0.00474 -4.81424
augment -87.67570 -83.33014 -85.73805 -0.80654 -0.32790 1.54008
Kinetic 1666.85524 1695.77933 1657.58367 -14.89411 -9.01750 23.26937
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.4417908 -7.5592078 -5.9939636 -1.9853820 -0.4316179 0.4760270
in kB 2.1965890 -11.5165618 -9.1318899 -3.0247581 -0.6575761 0.7252339
external PRESSURE = -6.1506209 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
-----------------------------------------------------------------------------------------------
0.221E+00 0.911E+02 0.343E+01 -.206E+00 -.913E+02 -.362E+01 0.457E-02 0.291E+00 0.237E+00 0.398E-03 -.393E-05 0.120E-03
-.481E+00 0.840E+01 -.574E+00 0.443E+00 -.850E+01 0.330E+00 0.447E-01 0.126E+00 0.283E+00 0.336E-03 0.198E-03 0.384E-03
0.660E+00 0.894E+02 -.388E+01 -.612E+00 -.899E+02 0.392E+01 -.243E-01 0.529E+00 -.503E-01 -.118E-03 -.134E-03 -.427E-03
0.129E+01 0.772E+01 0.193E+01 -.115E+01 -.769E+01 -.142E+01 -.152E+00 -.496E-01 -.482E+00 -.207E-03 0.123E-03 -.800E-04
0.268E+02 -.311E+03 0.344E+02 -.260E+02 0.313E+03 -.328E+02 -.807E+00 -.184E+01 -.157E+01 0.181E-02 -.130E-02 -.334E-03
-.127E+02 -.321E+03 -.416E+02 0.116E+02 0.323E+03 0.398E+02 0.101E+01 -.251E+01 0.178E+01 0.838E-03 -.108E-02 -.762E-04
-.493E+00 -.167E+03 -.714E+01 0.549E+00 0.167E+03 0.635E+01 -.134E+00 0.146E-01 0.752E+00 0.622E-03 -.239E-04 -.618E-03
-.192E+01 -.183E+03 0.115E+02 0.178E+01 0.183E+03 -.940E+01 0.859E-01 0.408E+00 -.199E+01 -.510E-03 -.642E-04 -.313E-03
-.209E+00 -.755E+02 -.120E+01 0.301E+00 0.763E+02 0.908E+00 -.121E+00 -.793E+00 0.256E+00 0.285E-03 -.397E-03 0.299E-03
0.254E+01 0.187E+03 0.504E+02 -.256E+01 -.186E+03 -.521E+02 0.354E-01 -.151E+01 0.181E+01 0.299E-03 -.118E-02 0.980E-03
0.216E+01 -.822E+02 -.389E+01 -.235E+01 0.816E+02 0.333E+01 0.148E+00 0.553E+00 0.571E+00 -.210E-03 0.335E-03 -.758E-04
0.161E+01 0.186E+03 -.499E+02 -.177E+01 -.184E+03 0.517E+02 0.176E+00 -.133E+01 -.185E+01 -.847E-04 -.705E-03 -.497E-03
0.378E+00 0.939E+02 0.252E+01 -.354E+00 -.940E+02 -.276E+01 -.179E-02 0.215E+00 0.258E+00 -.550E-03 -.368E-03 0.168E-04
0.511E+00 0.149E+02 -.613E+00 -.452E+00 -.147E+02 0.255E+00 -.808E-01 -.218E+00 0.374E+00 -.564E-03 -.513E-04 0.698E-04
-.245E+00 0.906E+02 -.386E+01 0.231E+00 -.910E+02 0.389E+01 0.354E-01 0.395E+00 -.342E-01 0.398E-04 -.164E-03 -.275E-03
-.155E+01 0.962E+01 0.184E+01 0.136E+01 -.942E+01 -.138E+01 0.188E+00 -.252E+00 -.436E+00 0.202E-03 0.335E-03 -.289E-03
-.336E+02 -.251E+03 0.777E+01 0.362E+02 0.249E+03 -.823E+01 -.252E+01 0.184E+01 0.362E+00 0.350E-02 -.325E-02 0.390E-03
0.192E+01 -.127E+03 0.588E+02 -.232E+01 0.126E+03 -.590E+02 0.290E+00 0.168E+01 0.207E+00 -.930E-03 -.216E-02 -.104E-02
-.575E+00 -.175E+03 0.473E+01 0.105E+01 0.176E+03 -.362E+01 -.428E+00 -.334E+00 -.109E+01 0.937E-03 -.121E-02 -.289E-04
0.656E+00 -.636E+02 0.364E+00 -.608E+00 0.644E+02 -.576E+00 -.105E+00 -.666E+00 0.176E+00 -.614E-03 0.248E-03 0.844E-04
0.197E+01 0.187E+03 0.491E+02 -.206E+01 -.186E+03 -.507E+02 0.119E+00 -.151E+01 0.169E+01 -.353E-03 0.111E-03 0.280E-03
-.230E+01 -.801E+02 -.352E+01 0.245E+01 0.796E+02 0.301E+01 -.131E+00 0.442E+00 0.472E+00 0.433E-03 -.104E-03 0.158E-03
0.222E+01 0.187E+03 -.494E+02 -.226E+01 -.185E+03 0.512E+02 0.599E-01 -.143E+01 -.192E+01 0.135E-04 -.360E-03 -.169E-03
-.433E+02 -.422E+03 0.490E+00 0.730E+02 0.445E+03 -.553E+01 -.294E+02 -.225E+02 0.473E+01 0.311E-02 -.419E-02 0.540E-03
-.500E+00 -.636E+03 0.226E+01 0.975E+01 0.665E+03 -.250E+02 -.940E+01 -.295E+02 0.229E+02 0.187E-01 0.963E-02 0.114E-01
-.257E+02 0.610E+03 0.513E+02 0.494E+02 -.630E+03 -.578E+02 -.235E+02 0.205E+02 0.632E+01 -.110E-03 0.329E-03 -.195E-02
-.268E+02 0.607E+03 -.506E+02 0.504E+02 -.627E+03 0.569E+02 -.234E+02 0.205E+02 -.621E+01 -.108E-02 -.623E-03 0.215E-02
-.259E+02 0.616E+03 0.511E+02 0.497E+02 -.637E+03 -.581E+02 -.237E+02 0.213E+02 0.695E+01 -.881E-03 0.145E-02 0.198E-02
-.254E+02 0.610E+03 -.511E+02 0.491E+02 -.630E+03 0.578E+02 -.236E+02 0.206E+02 -.649E+01 -.611E-03 0.110E-04 0.406E-03
-.239E+02 -.639E+03 0.807E+02 0.202E+02 0.648E+03 -.121E+03 0.365E+01 -.946E+01 0.403E+02 0.117E-01 -.397E-02 0.531E-02
0.631E+02 -.221E+03 -.353E+02 -.651E+02 0.219E+03 0.371E+02 0.191E+01 0.272E+01 -.173E+01 0.254E-02 0.980E-04 -.324E-03
0.420E+02 0.106E+03 -.309E+02 -.476E+02 -.107E+03 0.357E+02 0.540E+01 0.782E+00 -.472E+01 0.684E-03 -.875E-04 -.609E-03
0.412E+02 0.106E+03 0.307E+02 -.467E+02 -.107E+03 -.355E+02 0.533E+01 0.763E+00 0.472E+01 0.544E-04 -.129E-03 -.119E-04
0.426E+02 0.107E+03 -.315E+02 -.481E+02 -.108E+03 0.364E+02 0.541E+01 0.725E+00 -.476E+01 -.362E-03 -.808E-04 0.279E-03
0.424E+02 0.107E+03 0.309E+02 -.480E+02 -.107E+03 -.358E+02 0.541E+01 0.814E+00 0.475E+01 -.480E-04 -.123E-03 -.155E-04
0.559E+02 -.879E+02 -.599E+02 -.613E+02 0.872E+02 0.656E+02 0.566E+01 0.832E+00 -.571E+01 -.192E-02 -.248E-03 0.250E-02
-.580E+02 -.135E+03 -.461E+02 0.637E+02 0.139E+03 0.509E+02 -.572E+01 -.340E+01 -.486E+01 -.128E-02 -.981E-03 -.104E-02
0.556E+02 -.609E+02 -.540E+02 -.617E+02 0.610E+02 0.595E+02 0.594E+01 -.460E-01 -.541E+01 -.162E-02 -.143E-03 0.129E-02
-----------------------------------------------------------------------------------------------
0.102E+03 -.186E+02 -.506E+02 0.284E-13 -.782E-12 0.639E-13 -.102E+03 0.186E+02 0.506E+02 0.344E-01 -.103E-01 0.205E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.28218 6.24770 1.95763 0.019635 0.034008 0.047139
1.33065 8.21350 0.64813 0.007611 0.025558 0.038662
3.18764 6.26519 3.37166 0.024014 0.028128 -0.013342
3.25096 8.23556 4.69914 -0.011492 -0.019771 0.033863
1.32843 14.17973 1.58300 0.048582 0.055847 0.035338
2.47124 14.30526 4.03949 -0.095831 -0.026600 0.048253
1.42680 12.00439 0.68955 -0.077478 0.047044 -0.041783
3.30950 12.16391 4.71976 -0.051028 -0.070815 0.056210
1.36693 10.11690 2.06310 -0.028115 -0.025629 -0.040810
1.26237 4.25753 0.64570 0.019505 -0.078737 0.094887
3.31966 10.19448 3.36159 -0.046071 0.009976 0.011755
3.17775 4.26719 4.68869 0.017420 -0.056314 -0.098436
5.11145 6.21742 1.98714 0.021440 0.044202 0.012123
5.16383 8.15093 0.64243 -0.022826 -0.006098 0.016166
7.03676 6.25635 3.36767 0.020973 -0.006523 -0.004475
7.07453 8.21870 4.70110 -0.000990 -0.047400 0.028698
0.14318 14.12114 3.59407 0.083123 -0.001151 -0.091998
5.25393 12.07762 0.66492 -0.110923 0.049347 -0.048436
7.18233 12.13871 4.72376 0.046505 -0.076176 0.017756
5.21305 10.09132 1.96164 -0.057389 0.069435 -0.035861
5.09543 4.24246 0.65075 0.022507 -0.070101 0.065706
7.08692 10.18037 3.38253 0.018761 -0.060339 -0.040019
7.01049 4.25309 4.68372 0.027224 -0.014919 -0.080998
5.31954 13.31915 1.80849 0.229611 0.015958 -0.309287
6.83438 15.46115 3.87722 -0.133774 -0.148194 0.090065
1.33057 2.95483 1.72913 0.151641 0.045900 -0.196709
3.24208 2.96604 3.60379 0.162581 0.071435 0.160578
5.16156 2.91363 1.70355 0.093506 0.069505 -0.133463
7.07290 2.94422 3.60531 0.145714 0.113134 0.195365
3.76103 16.08921 1.73661 -0.005754 0.058383 0.046666
2.91772 15.20137 2.29569 -0.115890 -0.056325 0.026483
0.56943 2.87681 2.37391 -0.125433 0.003527 0.094949
2.48352 2.88996 2.95322 -0.104788 0.024392 -0.067872
4.40193 2.84377 2.35166 -0.071559 0.017009 0.075753
6.31340 2.86233 2.95963 -0.116394 0.004719 -0.095022
6.15871 15.33284 4.57284 0.199900 0.058210 -0.023870
4.42932 16.47787 2.33449 0.019875 -0.120846 -0.037918
4.58662 13.30286 2.45289 -0.204393 0.040221 0.163884
-----------------------------------------------------------------------------------
total drift: 0.005723 -0.000673 0.021334
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -207.9037265149 eV
energy without entropy= -207.9057822720 energy(sigma->0) = -207.90441177
d Force = 0.1839819E-02[-0.178E-03, 0.386E-02] d Energy = 0.1879468E-02-0.396E-04
d Force = 0.1516539E+01[ 0.154E+01, 0.149E+01] d Ewald = 0.1516429E+01 0.110E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.2126307E-02 (-0.1782618E+00)
number of electron 143.9999958 magnetization
augmentation part -0.5711811 magnetization
free energy = -0.207905853948E+03 energy without entropy= -0.207907908592E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 2) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.4801947E-02 (-0.5300720E-02)
number of electron 143.9999958 magnetization
augmentation part -0.5726125 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8193
0.8193
free energy = -0.207910655895E+03 energy without entropy= -0.207912709839E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 3) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) : 0.1878521E-03 (-0.9080879E-04)
number of electron 143.9999958 magnetization
augmentation part -0.5714124 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3754
1.1691 1.5817
free energy = -0.207910468043E+03 energy without entropy= -0.207912521502E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 4) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.8943410E-04 (-0.5382344E-04)
number of electron 143.9999958 magnetization
augmentation part -0.5719085 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3195
2.1560 1.0236 0.7788
free energy = -0.207910378609E+03 energy without entropy= -0.207912431853E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 5) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.2936951E-04 (-0.2748889E-04)
number of electron 143.9999958 magnetization
augmentation part -0.5719438 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2539
2.2856 0.8892 0.9204 0.9204
free energy = -0.207910407978E+03 energy without entropy= -0.207912461055E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 6) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.3691319E-05 (-0.5292667E-05)
number of electron 143.9999958 magnetization
augmentation part -0.5719438 magnetization
free energy = -0.207910404287E+03 energy without entropy= -0.207912457340E+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 -88.6343 2 -88.6767 3 -88.6625 4 -88.6970 5 -88.3517
6 -88.4108 7 -88.5448 8 -88.6444 9 -88.5796 10 -89.0318
11 -88.7001 12 -89.0377 13 -88.6292 14 -88.6275 15 -88.6590
16 -88.6692 17 -89.1550 18 -89.1380 19 -88.5990 20 -88.5667
21 -89.0480 22 -88.6820 23 -89.0611 24 -76.0011 25 -75.9807
26 -75.8744 27 -75.8466 28 -75.8701 29 -75.8982 30 -76.8771
31 -32.9283 32 -39.2260 33 -39.1796 34 -39.2343 35 -39.2541
36 -40.1214 37 -40.5828 38 -40.0760
E-fermi : 0.5615 XC(G=0): -5.6024 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3419 2.00000
2 -20.6042 2.00000
3 -20.3051 2.00000
4 -20.2275 2.00000
5 -20.0791 2.00000
6 -20.0652 2.00000
7 -19.5739 2.00000
8 -11.2353 2.00000
9 -10.7666 2.00000
10 -10.2863 2.00000
11 -9.6965 2.00000
12 -9.3465 2.00000
13 -9.2315 2.00000
14 -9.1861 2.00000
15 -8.9716 2.00000
16 -8.8158 2.00000
17 -8.7121 2.00000
18 -8.4982 2.00000
19 -8.1599 2.00000
20 -8.0531 2.00000
21 -8.0108 2.00000
22 -7.8322 2.00000
23 -7.5362 2.00000
24 -7.1900 2.00000
25 -7.0334 2.00000
26 -6.7656 2.00000
27 -6.5029 2.00000
28 -6.2841 2.00000
29 -6.2492 2.00000
30 -5.8936 2.00000
31 -5.6388 2.00000
32 -5.5909 2.00000
33 -5.3420 2.00000
34 -5.2409 2.00000
35 -5.0269 2.00000
36 -4.6927 2.00000
37 -4.6192 2.00000
38 -4.4688 2.00000
39 -4.4064 2.00000
40 -4.0177 2.00000
41 -3.9105 2.00000
42 -3.8948 2.00000
43 -3.8716 2.00000
44 -3.6452 2.00000
45 -3.5893 2.00000
46 -3.5191 2.00000
47 -3.4789 2.00000
48 -3.4595 2.00000
49 -3.3905 2.00000
50 -3.1693 2.00000
51 -2.9782 2.00000
52 -2.9287 2.00000
53 -2.8640 2.00000
54 -2.6079 2.00000
55 -2.4798 2.00000
56 -2.4235 2.00000
57 -2.2241 2.00000
58 -2.0853 2.00000
59 -2.0604 2.00000
60 -2.0023 2.00000
61 -1.6450 2.00000
62 -1.5528 2.00000
63 -1.4401 2.00000
64 -1.3686 2.00000
65 -1.2191 2.00000
66 -1.1317 2.00000
67 -0.8372 2.00000
68 -0.5424 2.00000
69 -0.4417 2.00000
70 -0.3162 2.00000
71 0.0326 2.00119
72 0.3939 1.99828
73 1.4118 -0.00000
74 1.4704 -0.00000
75 1.5931 -0.00000
76 1.6813 -0.00000
77 1.8558 -0.00000
78 1.8933 -0.00000
79 1.9917 -0.00000
80 2.0459 -0.00000
81 2.2209 -0.00000
82 2.4418 -0.00000
83 2.6581 -0.00000
84 2.7851 -0.00000
85 2.9736 -0.00000
86 3.2129 -0.00000
87 3.2486 -0.00000
88 3.3402 -0.00000
89 3.3663 -0.00000
90 3.4365 -0.00000
91 3.5804 -0.00000
92 3.6431 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.3416 2.00000
2 -20.4612 2.00000
3 -20.4309 2.00000
4 -20.3047 2.00000
5 -20.2274 2.00000
6 -19.7304 2.00000
7 -19.6987 2.00000
8 -10.8605 2.00000
9 -10.6615 2.00000
10 -10.4813 2.00000
11 -10.0340 2.00000
12 -9.8928 2.00000
13 -9.4815 2.00000
14 -9.3138 2.00000
15 -9.0386 2.00000
16 -8.6253 2.00000
17 -8.3930 2.00000
18 -8.3010 2.00000
19 -8.2579 2.00000
20 -8.0943 2.00000
21 -7.8016 2.00000
22 -7.3940 2.00000
23 -7.3553 2.00000
24 -7.2219 2.00000
25 -7.1131 2.00000
26 -6.6881 2.00000
27 -6.4106 2.00000
28 -6.3963 2.00000
29 -6.3352 2.00000
30 -5.9759 2.00000
31 -5.8159 2.00000
32 -5.4814 2.00000
33 -5.2449 2.00000
34 -5.0703 2.00000
35 -4.6781 2.00000
36 -4.5773 2.00000
37 -4.2786 2.00000
38 -4.2638 2.00000
39 -4.2175 2.00000
40 -4.1082 2.00000
41 -3.9578 2.00000
42 -3.8358 2.00000
43 -3.8034 2.00000
44 -3.7457 2.00000
45 -3.6619 2.00000
46 -3.6110 2.00000
47 -3.5089 2.00000
48 -3.3864 2.00000
49 -3.2500 2.00000
50 -3.2404 2.00000
51 -2.9531 2.00000
52 -2.8586 2.00000
53 -2.7930 2.00000
54 -2.7365 2.00000
55 -2.6201 2.00000
56 -2.5574 2.00000
57 -2.3529 2.00000
58 -2.2017 2.00000
59 -2.0621 2.00000
60 -2.0413 2.00000
61 -2.0189 2.00000
62 -1.8888 2.00000
63 -1.7682 2.00000
64 -1.6465 2.00000
65 -1.4064 2.00000
66 -1.1831 2.00000
67 -1.1693 2.00000
68 -1.1077 2.00000
69 -1.0481 2.00000
70 -0.7268 2.00000
71 -0.4521 2.00000
72 -0.3585 2.00000
73 1.4295 -0.00000
74 1.5142 -0.00000
75 1.6584 -0.00000
76 1.8506 -0.00000
77 2.0832 -0.00000
78 2.2641 -0.00000
79 2.3741 -0.00000
80 2.7966 -0.00000
81 2.9285 -0.00000
82 3.0141 -0.00000
83 3.2306 -0.00000
84 3.3648 -0.00000
85 3.4317 -0.00000
86 3.4654 -0.00000
87 3.6054 -0.00000
88 3.6473 -0.00000
89 3.8004 -0.00000
90 3.8356 -0.00000
91 3.9746 -0.00000
92 4.2144 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.3415 2.00000
2 -20.5731 2.00000
3 -20.2989 2.00000
4 -20.2314 2.00000
5 -20.0771 2.00000
6 -20.0634 2.00000
7 -19.6167 2.00000
8 -10.7820 2.00000
9 -10.4004 2.00000
10 -10.0109 2.00000
11 -9.6694 2.00000
12 -9.3880 2.00000
13 -9.3055 2.00000
14 -9.2000 2.00000
15 -9.1318 2.00000
16 -9.1188 2.00000
17 -8.9073 2.00000
18 -8.7843 2.00000
19 -8.4684 2.00000
20 -8.2561 2.00000
21 -8.2112 2.00000
22 -7.9010 2.00000
23 -7.6125 2.00000
24 -7.2286 2.00000
25 -7.1117 2.00000
26 -6.8921 2.00000
27 -6.4740 2.00000
28 -6.3272 2.00000
29 -6.1153 2.00000
30 -5.7781 2.00000
31 -5.7486 2.00000
32 -5.7082 2.00000
33 -5.6416 2.00000
34 -5.3752 2.00000
35 -4.9734 2.00000
36 -4.9147 2.00000
37 -4.6728 2.00000
38 -4.5584 2.00000
39 -4.4501 2.00000
40 -4.4369 2.00000
41 -4.3054 2.00000
42 -4.1385 2.00000
43 -3.9316 2.00000
44 -3.7361 2.00000
45 -3.6785 2.00000
46 -3.5344 2.00000
47 -3.3936 2.00000
48 -3.3693 2.00000
49 -3.2957 2.00000
50 -3.0713 2.00000
51 -2.7948 2.00000
52 -2.6706 2.00000
53 -2.6299 2.00000
54 -2.4747 2.00000
55 -2.2850 2.00000
56 -2.0798 2.00000
57 -1.8846 2.00000
58 -1.7354 2.00000
59 -1.6659 2.00000
60 -1.6092 2.00000
61 -1.5576 2.00000
62 -1.2817 2.00000
63 -1.2037 2.00000
64 -1.0676 2.00000
65 -0.9498 2.00000
66 -0.7856 2.00000
67 -0.6685 2.00000
68 -0.6096 2.00000
69 -0.5465 2.00000
70 -0.3570 2.00000
71 -0.2218 2.00000
72 -0.0852 2.00005
73 1.5915 -0.00000
74 1.6646 -0.00000
75 2.0674 -0.00000
76 2.1970 -0.00000
77 2.3011 -0.00000
78 2.3814 -0.00000
79 2.4660 -0.00000
80 2.5082 -0.00000
81 2.6003 -0.00000
82 2.7354 -0.00000
83 2.7903 -0.00000
84 2.9697 -0.00000
85 3.1884 -0.00000
86 3.2966 -0.00000
87 3.3866 -0.00000
88 3.4228 -0.00000
89 3.5283 -0.00000
90 3.8024 -0.00000
91 3.8964 -0.00000
92 3.9411 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.3411 2.00000
2 -20.4376 2.00000
3 -20.4067 2.00000
4 -20.2985 2.00000
5 -20.2312 2.00000
6 -19.7579 2.00000
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55 -2.6821 2.00000
56 -2.5094 2.00000
57 -2.3256 2.00000
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60 -1.9395 2.00000
61 -1.7402 2.00000
62 -1.5192 2.00000
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72 -0.0332 2.00022
73 1.7897 -0.00000
74 2.0702 -0.00000
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77 2.5751 -0.00000
78 2.6954 -0.00000
79 2.7920 -0.00000
80 2.8822 -0.00000
81 3.0180 -0.00000
82 3.0790 -0.00000
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89 3.9830 -0.00000
90 4.0770 -0.00000
91 4.1456 -0.00000
92 4.2517 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.050 26.582 0.001 0.000 -0.000 0.001 0.001 -0.000
26.582 37.096 0.001 0.001 -0.000 0.002 0.001 -0.000
0.001 0.001 4.274 -0.000 -0.000 7.969 -0.000 -0.000
0.000 0.001 -0.000 4.274 0.000 -0.000 7.969 0.000
-0.000 -0.000 -0.000 0.000 4.274 -0.000 0.000 7.969
0.001 0.002 7.969 -0.000 -0.000 14.869 -0.001 -0.000
0.001 0.001 -0.000 7.969 0.000 -0.001 14.869 0.000
-0.000 -0.000 -0.000 0.000 7.969 -0.000 0.000 14.868
total augmentation occupancy for first ion, spin component: 1
5.545 -2.072 0.013 0.050 0.005 -0.004 -0.015 -0.002
-2.072 0.888 -0.018 -0.045 -0.004 0.005 0.011 0.001
0.013 -0.018 2.981 0.010 0.019 -0.669 -0.001 -0.007
0.050 -0.045 0.010 2.892 -0.009 -0.001 -0.648 0.002
0.005 -0.004 0.019 -0.009 2.888 -0.007 0.002 -0.639
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-0.015 0.011 -0.001 -0.648 0.002 -0.000 0.153 -0.001
-0.002 0.001 -0.007 0.002 -0.639 0.002 -0.001 0.150
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 54.17790 54.17790 54.17790
Ewald 13118.69177-15839.18857 13074.76225 62.43690 44.73725 -104.76215
Hartree 14561.47862-13329.97750 14441.82587 4.51137 15.60952 -12.17868
E(xc) -533.46550 -534.43443 -532.67847 0.27859 0.05751 -0.26150
Local -29474.13686 27337.52809-29301.71698 -55.38488 -51.48926 97.71573
n-local 695.12325 691.87291 686.34416 1.50192 -0.03274 -4.83315
augment -87.66542 -83.32779 -85.77945 -0.78543 -0.32326 1.53911
Kinetic 1666.97330 1695.92409 1657.05029 -14.51003 -8.96999 23.27367
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.1770541 -7.4252863 -6.0144367 -1.9515686 -0.4109650 0.4930358
in kB 1.7932589 -11.3125305 -9.1630809 -2.9732428 -0.6261111 0.7511471
external PRESSURE = -6.2274508 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
-----------------------------------------------------------------------------------------------
0.130E+00 0.911E+02 0.345E+01 -.118E+00 -.914E+02 -.363E+01 0.144E-01 0.291E+00 0.227E+00 -.825E-03 -.417E-04 0.120E-03
-.543E+00 0.842E+01 -.643E+00 0.506E+00 -.852E+01 0.396E+00 0.540E-01 0.123E+00 0.301E+00 -.819E-03 0.163E-03 -.497E-03
0.661E+00 0.894E+02 -.383E+01 -.614E+00 -.899E+02 0.387E+01 -.260E-01 0.519E+00 -.626E-01 0.243E-03 0.127E-03 0.569E-03
0.132E+01 0.776E+01 0.193E+01 -.119E+01 -.774E+01 -.142E+01 -.156E+00 -.447E-01 -.490E+00 0.439E-03 -.121E-03 0.302E-03
0.268E+02 -.311E+03 0.346E+02 -.259E+02 0.313E+03 -.330E+02 -.811E+00 -.186E+01 -.161E+01 -.188E-02 0.588E-03 0.102E-02
-.127E+02 -.321E+03 -.416E+02 0.116E+02 0.323E+03 0.399E+02 0.102E+01 -.251E+01 0.179E+01 -.233E-02 0.346E-03 -.451E-03
-.560E+00 -.167E+03 -.711E+01 0.623E+00 0.167E+03 0.631E+01 -.133E+00 0.497E-01 0.745E+00 -.159E-02 -.841E-03 0.289E-03
-.183E+01 -.183E+03 0.116E+02 0.171E+01 0.183E+03 -.950E+01 0.725E-01 0.422E+00 -.202E+01 0.179E-03 -.107E-02 0.748E-03
-.302E+00 -.755E+02 -.127E+01 0.389E+00 0.763E+02 0.974E+00 -.120E+00 -.822E+00 0.275E+00 -.106E-02 0.288E-03 -.514E-03
0.262E+01 0.187E+03 0.505E+02 -.264E+01 -.186E+03 -.522E+02 0.427E-01 -.144E+01 0.178E+01 -.218E-03 -.171E-02 -.195E-03
0.216E+01 -.821E+02 -.386E+01 -.235E+01 0.816E+02 0.330E+01 0.149E+00 0.560E+00 0.559E+00 0.200E-03 -.816E-03 0.262E-03
0.174E+01 0.185E+03 -.500E+02 -.188E+01 -.184E+03 0.518E+02 0.171E+00 -.126E+01 -.181E+01 0.201E-03 -.144E-02 0.634E-04
0.443E+00 0.940E+02 0.253E+01 -.420E+00 -.941E+02 -.277E+01 -.150E-01 0.191E+00 0.255E+00 0.102E-02 0.845E-03 -.539E-04
0.577E+00 0.148E+02 -.645E+00 -.518E+00 -.146E+02 0.293E+00 -.979E-01 -.227E+00 0.372E+00 0.106E-02 0.160E-03 0.723E-05
-.271E+00 0.907E+02 -.381E+01 0.255E+00 -.911E+02 0.384E+01 0.356E-01 0.383E+00 -.366E-01 -.118E-03 0.364E-03 0.491E-03
-.160E+01 0.968E+01 0.189E+01 0.141E+01 -.948E+01 -.143E+01 0.196E+00 -.233E+00 -.454E+00 -.407E-03 -.314E-03 0.391E-03
-.342E+02 -.252E+03 0.746E+01 0.368E+02 0.250E+03 -.792E+01 -.254E+01 0.186E+01 0.384E+00 -.894E-03 -.106E-02 -.607E-03
0.205E+01 -.127E+03 0.588E+02 -.246E+01 0.125E+03 -.591E+02 0.275E+00 0.161E+01 0.189E+00 0.189E-02 0.262E-03 -.314E-03
-.684E+00 -.175E+03 0.480E+01 0.115E+01 0.175E+03 -.370E+01 -.410E+00 -.370E+00 -.109E+01 -.421E-03 0.332E-03 0.941E-04
0.769E+00 -.638E+02 0.299E+00 -.710E+00 0.645E+02 -.510E+00 -.117E+00 -.648E+00 0.185E+00 0.125E-02 -.975E-03 -.551E-03
0.200E+01 0.187E+03 0.491E+02 -.210E+01 -.185E+03 -.507E+02 0.120E+00 -.143E+01 0.168E+01 0.570E-03 -.122E-02 -.752E-03
-.234E+01 -.799E+02 -.352E+01 0.248E+01 0.794E+02 0.300E+01 -.120E+00 0.444E+00 0.483E+00 -.250E-03 0.103E-03 0.376E-04
0.227E+01 0.186E+03 -.494E+02 -.231E+01 -.185E+03 0.513E+02 0.665E-01 -.137E+01 -.187E+01 0.262E-03 -.959E-03 -.796E-05
-.428E+02 -.422E+03 0.311E+00 0.723E+02 0.444E+03 -.518E+01 -.294E+02 -.224E+02 0.467E+01 0.760E-02 0.137E-03 -.180E-01
0.156E+00 -.636E+03 0.303E+01 0.840E+01 0.665E+03 -.265E+02 -.861E+01 -.293E+02 0.235E+02 -.321E-01 -.215E-01 -.653E-02
-.256E+02 0.610E+03 0.509E+02 0.491E+02 -.631E+03 -.572E+02 -.235E+02 0.206E+02 0.624E+01 0.803E-02 0.317E-03 -.929E-02
-.267E+02 0.607E+03 -.501E+02 0.502E+02 -.628E+03 0.563E+02 -.234E+02 0.206E+02 -.611E+01 0.834E-02 0.313E-02 0.712E-02
-.259E+02 0.617E+03 0.506E+02 0.495E+02 -.638E+03 -.576E+02 -.236E+02 0.214E+02 0.694E+01 0.507E-02 -.393E-04 -.112E-01
-.253E+02 0.610E+03 -.505E+02 0.489E+02 -.631E+03 0.571E+02 -.236E+02 0.206E+02 -.646E+01 0.808E-02 0.371E-02 0.107E-01
-.235E+02 -.639E+03 0.806E+02 0.198E+02 0.649E+03 -.121E+03 0.377E+01 -.957E+01 0.403E+02 -.168E-01 0.767E-02 -.818E-02
0.628E+02 -.222E+03 -.354E+02 -.648E+02 0.219E+03 0.372E+02 0.191E+01 0.273E+01 -.173E+01 -.318E-02 0.807E-03 -.451E-03
0.419E+02 0.106E+03 -.306E+02 -.474E+02 -.107E+03 0.353E+02 0.536E+01 0.766E+00 -.467E+01 -.108E-03 -.112E-03 0.461E-04
0.411E+02 0.106E+03 0.304E+02 -.465E+02 -.106E+03 -.351E+02 0.529E+01 0.750E+00 0.467E+01 -.346E-03 -.751E-04 -.147E-03
0.423E+02 0.107E+03 -.314E+02 -.477E+02 -.108E+03 0.362E+02 0.536E+01 0.709E+00 -.473E+01 -.392E-03 -.181E-03 0.200E-03
0.423E+02 0.107E+03 0.308E+02 -.477E+02 -.107E+03 -.355E+02 0.537E+01 0.807E+00 0.470E+01 -.266E-03 -.836E-04 -.888E-04
0.548E+02 -.881E+02 -.610E+02 -.602E+02 0.873E+02 0.669E+02 0.556E+01 0.824E+00 -.585E+01 0.545E-03 -.529E-03 -.102E-02
-.580E+02 -.135E+03 -.459E+02 0.637E+02 0.138E+03 0.507E+02 -.572E+01 -.336E+01 -.483E+01 0.149E-03 0.722E-03 0.934E-04
0.554E+02 -.613E+02 -.538E+02 -.615E+02 0.615E+02 0.593E+02 0.589E+01 -.898E-01 -.537E+01 0.109E-04 -.386E-03 -.175E-03
-----------------------------------------------------------------------------------------------
0.102E+03 -.193E+02 -.510E+02 -.355E-13 0.412E-12 0.213E-13 -.102E+03 0.193E+02 0.511E+02 -.189E-01 -.134E-01 -.364E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.28367 6.24724 1.95814 0.026015 0.038899 0.046254
1.33129 8.21378 0.64805 0.016475 0.023149 0.053598
3.18989 6.26624 3.37266 0.021276 0.017086 -0.020957
3.25294 8.23529 4.70144 -0.019617 -0.019128 0.019846
1.32648 14.18044 1.58501 0.044954 0.042067 0.015360
2.47016 14.30593 4.03927 -0.089824 -0.031191 0.048190
1.42413 12.00506 0.68991 -0.070414 0.062665 -0.049822
3.30786 12.16351 4.72178 -0.049979 -0.066163 0.043548
1.36788 10.11895 2.06212 -0.032947 -0.053212 -0.020142
1.26299 4.25594 0.64572 0.029873 -0.029963 0.063320
3.32008 10.19343 3.36289 -0.048261 0.022164 0.003000
3.17851 4.26632 4.68852 0.024631 -0.012184 -0.070098
5.11400 6.21832 1.98680 0.009135 0.029845 0.015340
5.16620 8.15215 0.64332 -0.037429 -0.013918 0.020392
7.03854 6.25703 3.36824 0.019340 -0.017879 -0.008411
7.07535 8.21719 4.70273 0.007106 -0.030407 0.009536
0.14264 14.11919 3.59380 0.053767 0.009141 -0.083133
5.25444 12.07868 0.66350 -0.134007 0.021916 -0.048792
7.18079 12.13792 4.72251 0.058547 -0.091501 0.010275
5.21332 10.09228 1.96131 -0.056593 0.077592 -0.026722
5.09641 4.24138 0.65018 0.021617 -0.025438 0.049575
7.08724 10.17819 3.38216 0.025856 -0.051396 -0.036183
7.01130 4.25334 4.68335 0.029882 0.018874 -0.047488
5.31970 13.31997 1.80477 0.166339 0.044229 -0.224232
6.82279 15.45261 3.87292 -0.083720 -0.149909 0.067825
1.33299 2.95447 1.72769 0.079177 0.007394 -0.103794
3.24457 2.96663 3.60453 0.095838 0.037652 0.076621
5.16282 2.91335 1.70134 0.043472 0.038260 -0.048857
7.07497 2.94499 3.60726 0.078249 0.071910 0.095733
3.75673 16.09198 1.73429 0.008651 0.048411 0.096866
2.91399 15.20312 2.29546 -0.079165 -0.021260 0.010755
0.56914 2.87767 2.37301 -0.058145 0.002610 0.050146
2.48305 2.89143 2.95387 -0.040118 0.022537 -0.026351
4.40228 2.84498 2.35171 -0.018825 0.018008 0.032886
6.31351 2.86306 2.96045 -0.051788 0.007042 -0.047308
6.16251 15.32599 4.58221 0.161693 0.057540 0.005052
4.42823 16.47852 2.33192 -0.019139 -0.142609 -0.068034
4.58528 13.30890 2.45075 -0.131923 0.037167 0.096207
-----------------------------------------------------------------------------------
total drift: -0.004602 -0.009220 0.010334
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -207.9104042870 eV
energy without entropy= -207.9124573395 energy(sigma->0) = -207.91108864
d Force = 0.6770928E-02[ 0.553E-02, 0.801E-02] d Energy = 0.6677772E-02 0.932E-04
d Force =-0.2508000E+01[-0.249E+01,-0.253E+01] d Ewald =-0.2508020E+01 0.207E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.006678 1 .order -0.006771 -0.008010 -0.005532
(g-gl).g = 0.370E-01 g.g = 0.392E-01 gl.gl = 0.258E-01
g(Force) = 0.392E-01 g(Stress)= 0.000E+00 ortho = 0.500E-03
gamma = 1.43468
trial = 0.20065
opt step = 0.64876 (harmonic = 0.64876) maximal distance =0.03027666
next E = -207.916675 (d E = -0.01295)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1727198E-01 (-0.8902576E+00)
number of electron 143.9999903 magnetization
augmentation part -0.5747745 magnetization
free energy = -0.207893135999E+03 energy without entropy= -0.207895187734E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 2) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.2422146E-01 (-0.2679574E-01)
number of electron 143.9999903 magnetization
augmentation part -0.5778115 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8216
0.8216
free energy = -0.207917357462E+03 energy without entropy= -0.207919407619E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 3) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) : 0.8473438E-03 (-0.4346266E-03)
number of electron 143.9999903 magnetization
augmentation part -0.5749454 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4083
1.1208 1.6959
free energy = -0.207916510118E+03 energy without entropy= -0.207918559735E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 4) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) : 0.4322402E-03 (-0.2749723E-03)
number of electron 143.9999903 magnetization
augmentation part -0.5771318 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3196
2.1639 1.0104 0.7846
free energy = -0.207916077878E+03 energy without entropy= -0.207918127025E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 5) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.1333484E-03 (-0.1275245E-03)
number of electron 143.9999903 magnetization
augmentation part -0.5774569 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2532
2.2887 0.8749 0.9245 0.9245
free energy = -0.207916211226E+03 energy without entropy= -0.207918259886E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 6) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.6911196E-05 (-0.1875437E-04)
number of electron 143.9999903 magnetization
augmentation part -0.5759777 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2919
2.3709 1.0269 1.0269 1.0175 1.0175
free energy = -0.207916204315E+03 energy without entropy= -0.207918252973E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 7) ---------------------------------------
eigenvalue-minimisations : 548
total energy-change (2. order) :-0.2228880E-06 (-0.2340657E-05)
number of electron 143.9999903 magnetization
augmentation part -0.5759777 magnetization
free energy = -0.207916204538E+03 energy without entropy= -0.207918253477E+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 -88.6297 2 -88.6721 3 -88.6546 4 -88.6916 5 -88.3478
6 -88.4143 7 -88.5428 8 -88.6409 9 -88.5737 10 -89.0272
11 -88.6952 12 -89.0287 13 -88.6235 14 -88.6217 15 -88.6516
16 -88.6634 17 -89.1464 18 -89.1285 19 -88.5885 20 -88.5601
21 -89.0391 22 -88.6746 23 -89.0520 24 -75.9955 25 -75.9713
26 -75.8987 27 -75.8649 28 -75.8820 29 -75.9186 30 -76.8568
31 -32.9233 32 -39.1994 33 -39.1487 34 -39.2012 35 -39.2281
36 -40.1127 37 -40.5275 38 -40.0149
E-fermi : 0.5658 XC(G=0): -5.6022 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3001 2.00000
2 -20.6079 2.00000
3 -20.2854 2.00000
4 -20.2154 2.00000
5 -20.0859 2.00000
6 -20.0739 2.00000
7 -19.5874 2.00000
8 -11.2304 2.00000
9 -10.7627 2.00000
10 -10.2805 2.00000
11 -9.6864 2.00000
12 -9.3212 2.00000
13 -9.2263 2.00000
14 -9.1761 2.00000
15 -8.9665 2.00000
16 -8.8086 2.00000
17 -8.7079 2.00000
18 -8.4889 2.00000
19 -8.1583 2.00000
20 -8.0385 2.00000
21 -8.0040 2.00000
22 -7.8293 2.00000
23 -7.5345 2.00000
24 -7.1850 2.00000
25 -7.0341 2.00000
26 -6.7622 2.00000
27 -6.5033 2.00000
28 -6.2830 2.00000
29 -6.2485 2.00000
30 -5.8943 2.00000
31 -5.6403 2.00000
32 -5.5908 2.00000
33 -5.3411 2.00000
34 -5.2371 2.00000
35 -5.0368 2.00000
36 -4.6821 2.00000
37 -4.5999 2.00000
38 -4.4800 2.00000
39 -4.3992 2.00000
40 -4.0162 2.00000
41 -3.9249 2.00000
42 -3.9108 2.00000
43 -3.8697 2.00000
44 -3.6594 2.00000
45 -3.5964 2.00000
46 -3.5304 2.00000
47 -3.4903 2.00000
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soft charge-density along one line, 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 54.17790 54.17790 54.17790
Ewald 13121.18181-15848.95670 13087.49781 59.45053 44.19258 -104.07687
Hartree 14566.26452-13338.75396 14451.63761 4.23076 15.74191 -11.81647
E(xc) -533.44250 -534.40736 -532.63243 0.26234 0.05898 -0.25689
Local -29482.77699 27355.85864-29323.50276 -52.93492 -51.04548 96.85649
n-local 695.58707 692.10270 686.79513 1.51637 -0.09590 -4.92055
augment -87.64598 -83.32407 -85.87200 -0.73982 -0.31350 1.53175
Kinetic 1667.21932 1696.22788 1655.84783 -13.66473 -8.87196 23.21167
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total 0.5651567 -7.0749634 -6.0508972 -1.8794702 -0.3333746 0.5291358
in kB 0.8610244 -10.7788086 -9.2186290 -2.8633998 -0.5079011 0.8061460
external PRESSURE = -6.3788044 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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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.28700 6.24622 1.95929 0.040825 0.049415 0.040554
1.33271 8.21440 0.64785 0.034291 0.020264 0.088224
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1.26437 4.25239 0.64577 0.044584 0.077369 -0.003697
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7.01311 4.25389 4.68251 0.039358 0.089727 0.027098
5.32006 13.32181 1.79647 0.020853 0.108062 -0.028881
6.79692 15.43356 3.86333 -0.010685 -0.147862 0.060597
1.33839 2.95367 1.72449 -0.085575 -0.071782 0.103038
3.25013 2.96795 3.60619 -0.055057 -0.036169 -0.111207
5.16563 2.91273 1.69642 -0.068979 -0.030497 0.139589
7.07961 2.94671 3.61162 -0.069901 -0.019130 -0.126433
3.74712 16.09815 1.72909 0.042018 0.019228 0.218959
2.90564 15.20701 2.29494 0.005163 0.054404 -0.021831
0.56850 2.87959 2.37101 0.088226 -0.001024 -0.046666
2.48199 2.89471 2.95534 0.100832 0.016911 0.062636
4.40307 2.84768 2.35182 0.094810 0.018390 -0.060809
6.31377 2.86470 2.96227 0.087834 0.011006 0.055744
6.17102 15.31069 4.60312 0.126578 0.066525 0.019374
4.42580 16.47998 2.32619 -0.107750 -0.190082 -0.134835
4.58230 13.32239 2.44597 0.031440 0.027116 -0.056706
-----------------------------------------------------------------------------------
total drift: 0.003792 0.000279 -0.010547
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -207.9162045381 eV
energy without entropy= -207.9182534767 energy(sigma->0) = -207.91688752
d Force = 0.5974296E-02[-0.407E-03, 0.124E-01] d Energy = 0.5800251E-02 0.174E-03
d Force =-0.5457501E+01[-0.536E+01,-0.556E+01] d Ewald =-0.5457482E+01-0.189E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1763316E-02 (-0.1682707E+00)
number of electron 143.9999905 magnetization
augmentation part -0.5742507 magnetization
free energy = -0.207917967631E+03 energy without entropy= -0.207920012248E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 2) ---------------------------------------
eigenvalue-minimisations : 812
total energy-change (2. order) :-0.4280998E-02 (-0.4706823E-02)
number of electron 143.9999905 magnetization
augmentation part -0.5731617 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8108
0.8108
free energy = -0.207922248630E+03 energy without entropy= -0.207924293379E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 3) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.1584297E-03 (-0.7882065E-04)
number of electron 143.9999905 magnetization
augmentation part -0.5742117 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3649
1.1407 1.5891
free energy = -0.207922090200E+03 energy without entropy= -0.207924134987E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 4) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.6244699E-04 (-0.3790201E-04)
number of electron 143.9999905 magnetization
augmentation part -0.5742212 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3987
2.2136 0.9912 0.9912
free energy = -0.207922027753E+03 energy without entropy= -0.207924072356E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 5) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.3045965E-04 (-0.2241740E-04)
number of electron 143.9999905 magnetization
augmentation part -0.5741438 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3394
2.3474 0.8665 1.0717 1.0717
free energy = -0.207922058213E+03 energy without entropy= -0.207924102831E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 6) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) : 0.7064245E-06 (-0.2066509E-05)
number of electron 143.9999905 magnetization
augmentation part -0.5741438 magnetization
free energy = -0.207922057506E+03 energy without entropy= -0.207924102116E+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 -88.6318 2 -88.6731 3 -88.6553 4 -88.6925 5 -88.3501
6 -88.4183 7 -88.5453 8 -88.6429 9 -88.5742 10 -89.0299
11 -88.6970 12 -89.0295 13 -88.6253 14 -88.6227 15 -88.6523
16 -88.6643 17 -89.1448 18 -89.1290 19 -88.5857 20 -88.5616
21 -89.0404 22 -88.6734 23 -89.0526 24 -75.9939 25 -75.9752
26 -75.8969 27 -75.8631 28 -75.8778 29 -75.9150 30 -76.8607
31 -32.9281 32 -39.2082 33 -39.1579 34 -39.2129 35 -39.2385
36 -40.1340 37 -40.5810 38 -39.9938
E-fermi : 0.5641 XC(G=0): -5.6041 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -20.2832 2.00000
4 -20.2207 2.00000
5 -20.0872 2.00000
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92 3.6467 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.3238 2.00000
2 -20.4681 2.00000
3 -20.4362 2.00000
4 -20.2827 2.00000
5 -20.2208 2.00000
6 -19.7444 2.00000
7 -19.7113 2.00000
8 -10.8633 2.00000
9 -10.6590 2.00000
10 -10.4789 2.00000
11 -10.0256 2.00000
12 -9.8865 2.00000
13 -9.4711 2.00000
14 -9.3145 2.00000
15 -9.0344 2.00000
16 -8.6226 2.00000
17 -8.3850 2.00000
18 -8.2892 2.00000
19 -8.2477 2.00000
20 -8.0955 2.00000
21 -7.8003 2.00000
22 -7.3908 2.00000
23 -7.3534 2.00000
24 -7.2211 2.00000
25 -7.1111 2.00000
26 -6.6868 2.00000
27 -6.4134 2.00000
28 -6.3950 2.00000
29 -6.3305 2.00000
30 -5.9754 2.00000
31 -5.8082 2.00000
32 -5.4810 2.00000
33 -5.2546 2.00000
34 -5.0695 2.00000
35 -4.6829 2.00000
36 -4.5615 2.00000
37 -4.2938 2.00000
38 -4.2763 2.00000
39 -4.2145 2.00000
40 -4.1037 2.00000
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54 -2.7307 2.00000
55 -2.6184 2.00000
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70 -0.7228 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 -20.5776 2.00000
3 -20.2748 2.00000
4 -20.2268 2.00000
5 -20.0852 2.00000
6 -20.0739 2.00000
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8 -10.7795 2.00000
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27 -6.4746 2.00000
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55 -2.2791 2.00000
56 -2.0770 2.00000
57 -1.8805 2.00000
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60 -1.6065 2.00000
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63 -1.1991 2.00000
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66 -0.7812 2.00000
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70 -0.3637 2.00000
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k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.3233 2.00000
2 -20.4442 2.00000
3 -20.4115 2.00000
4 -20.2743 2.00000
5 -20.2266 2.00000
6 -19.7723 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
19.049 26.581 0.001 0.000 -0.000 0.001 0.001 -0.000
26.581 37.095 0.001 0.001 -0.000 0.001 0.001 -0.000
0.001 0.001 4.274 -0.000 -0.000 7.969 -0.000 -0.000
0.000 0.001 -0.000 4.274 0.000 -0.000 7.969 0.000
-0.000 -0.000 -0.000 0.000 4.274 -0.000 0.000 7.968
0.001 0.001 7.969 -0.000 -0.000 14.868 -0.001 -0.000
0.001 0.001 -0.000 7.969 0.000 -0.001 14.868 0.000
-0.000 -0.000 -0.000 0.000 7.968 -0.000 0.000 14.867
total augmentation occupancy for first ion, spin component: 1
5.528 -2.063 0.017 0.055 -0.001 -0.006 -0.017 0.000
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0.017 -0.021 2.969 0.010 0.020 -0.665 -0.001 -0.007
0.055 -0.048 0.010 2.884 -0.011 -0.001 -0.646 0.003
-0.001 0.000 0.020 -0.011 2.884 -0.007 0.003 -0.638
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0.000 -0.000 -0.007 0.003 -0.638 0.002 -0.001 0.150
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 54.17790 54.17790 54.17790
Ewald 13125.76953-15854.08851 13092.27985 58.95568 44.62957 -103.15156
Hartree 14569.91055-13342.43199 14455.64999 4.21346 16.00187 -11.52820
E(xc) -533.48726 -534.44539 -532.66754 0.25784 0.05924 -0.25656
Local -29491.01517 27364.38900-29331.87754 -52.61161 -51.61892 95.82953
n-local 695.60581 691.98535 686.71167 1.50078 -0.09672 -4.90789
augment -87.63472 -83.29836 -85.88612 -0.72493 -0.31646 1.52129
Kinetic 1667.49548 1696.62318 1655.73216 -13.35385 -8.91883 23.11473
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.8221240 -7.0888251 -5.8796334 -1.7626421 -0.2602550 0.6213331
in kB 1.2525178 -10.7999270 -8.9577060 -2.6854106 -0.3965022 0.9466099
external PRESSURE = -6.1683717 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
-----------------------------------------------------------------------------------------------
-.115E+00 0.914E+02 0.353E+01 0.120E+00 -.916E+02 -.368E+01 0.393E-01 0.277E+00 0.191E+00 -.188E-03 0.663E-03 0.252E-03
-.682E+00 0.850E+01 -.772E+00 0.649E+00 -.859E+01 0.522E+00 0.656E-01 0.105E+00 0.330E+00 -.108E-03 0.536E-04 0.164E-03
0.648E+00 0.894E+02 -.367E+01 -.605E+00 -.899E+02 0.373E+01 -.279E-01 0.487E+00 -.937E-01 0.214E-04 0.306E-03 0.197E-03
0.139E+01 0.791E+01 0.195E+01 -.126E+01 -.790E+01 -.146E+01 -.164E+00 -.251E-01 -.513E+00 0.107E-04 -.337E-03 0.437E-03
0.265E+02 -.312E+03 0.351E+02 -.256E+02 0.313E+03 -.334E+02 -.826E+00 -.191E+01 -.175E+01 -.168E-02 0.258E-02 0.390E-03
-.128E+02 -.321E+03 -.416E+02 0.117E+02 0.324E+03 0.399E+02 0.106E+01 -.252E+01 0.178E+01 -.237E-02 0.189E-02 0.361E-04
-.785E+00 -.168E+03 -.714E+01 0.855E+00 0.168E+03 0.633E+01 -.107E+00 0.121E+00 0.776E+00 -.961E-03 0.153E-03 -.463E-03
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0.278E+01 0.187E+03 0.506E+02 -.278E+01 -.185E+03 -.523E+02 0.573E-01 -.127E+01 0.172E+01 -.127E-03 0.685E-03 -.258E-03
0.213E+01 -.820E+02 -.373E+01 -.233E+01 0.815E+02 0.318E+01 0.155E+00 0.567E+00 0.531E+00 -.324E-03 -.523E-03 0.289E-03
0.208E+01 0.185E+03 -.503E+02 -.219E+01 -.184E+03 0.520E+02 0.149E+00 -.113E+01 -.174E+01 0.144E-03 0.799E-03 -.184E-03
0.605E+00 0.943E+02 0.257E+01 -.578E+00 -.944E+02 -.280E+01 -.449E-01 0.112E+00 0.249E+00 0.308E-03 0.670E-03 0.240E-05
0.710E+00 0.147E+02 -.734E+00 -.647E+00 -.145E+02 0.398E+00 -.131E+00 -.237E+00 0.368E+00 0.114E-03 -.359E-03 -.160E-05
-.328E+00 0.908E+02 -.365E+01 0.310E+00 -.912E+02 0.368E+01 0.334E-01 0.360E+00 -.513E-01 0.153E-03 0.439E-03 0.258E-03
-.170E+01 0.988E+01 0.197E+01 0.151E+01 -.969E+01 -.151E+01 0.214E+00 -.185E+00 -.487E+00 0.191E-03 -.305E-03 -.406E-04
-.363E+02 -.253E+03 0.659E+01 0.389E+02 0.251E+03 -.710E+01 -.259E+01 0.189E+01 0.456E+00 -.104E-02 0.244E-02 -.138E-03
0.249E+01 -.126E+03 0.587E+02 -.293E+01 0.125E+03 -.589E+02 0.276E+00 0.146E+01 0.159E+00 0.679E-03 0.398E-03 -.175E-03
-.881E+00 -.174E+03 0.500E+01 0.134E+01 0.175E+03 -.394E+01 -.388E+00 -.455E+00 -.106E+01 0.712E-03 0.548E-03 -.105E-03
0.107E+01 -.643E+02 0.646E-01 -.975E+00 0.650E+02 -.281E+00 -.148E+00 -.615E+00 0.217E+00 0.359E-03 -.576E-03 -.479E-03
0.203E+01 0.187E+03 0.490E+02 -.213E+01 -.185E+03 -.506E+02 0.125E+00 -.126E+01 0.167E+01 0.182E-03 0.640E-03 -.193E-03
-.235E+01 -.792E+02 -.348E+01 0.249E+01 0.787E+02 0.294E+01 -.118E+00 0.441E+00 0.507E+00 0.711E-03 -.765E-04 0.189E-03
0.234E+01 0.186E+03 -.496E+02 -.239E+01 -.184E+03 0.514E+02 0.875E-01 -.126E+01 -.177E+01 0.131E-03 0.652E-03 -.398E-03
-.412E+02 -.422E+03 -.615E-01 0.704E+02 0.444E+03 -.440E+01 -.293E+02 -.220E+02 0.449E+01 0.583E-02 0.739E-02 -.145E-01
0.239E+01 -.635E+03 0.518E+01 0.363E+01 0.663E+03 -.307E+02 -.596E+01 -.283E+02 0.256E+02 -.253E-01 -.175E-01 -.317E-02
-.254E+02 0.611E+03 0.499E+02 0.489E+02 -.632E+03 -.559E+02 -.236E+02 0.209E+02 0.607E+01 0.152E-02 -.238E-02 0.140E-02
-.267E+02 0.607E+03 -.492E+02 0.501E+02 -.628E+03 0.550E+02 -.234E+02 0.207E+02 -.585E+01 0.321E-02 0.199E-02 -.250E-02
-.261E+02 0.617E+03 0.499E+02 0.495E+02 -.639E+03 -.567E+02 -.234E+02 0.217E+02 0.694E+01 0.137E-03 -.577E-03 0.477E-03
-.252E+02 0.610E+03 -.494E+02 0.487E+02 -.631E+03 0.557E+02 -.236E+02 0.208E+02 -.643E+01 0.301E-02 0.209E-02 -.460E-03
-.222E+02 -.640E+03 0.804E+02 0.178E+02 0.649E+03 -.121E+03 0.428E+01 -.988E+01 0.402E+02 -.997E-02 0.886E-02 0.121E-02
0.625E+02 -.222E+03 -.356E+02 -.644E+02 0.220E+03 0.373E+02 0.191E+01 0.275E+01 -.171E+01 -.188E-02 0.290E-02 -.963E-03
0.419E+02 0.106E+03 -.301E+02 -.472E+02 -.106E+03 0.347E+02 0.530E+01 0.720E+00 -.458E+01 0.206E-04 0.172E-03 0.119E-03
0.412E+02 0.105E+03 0.297E+02 -.464E+02 -.106E+03 -.342E+02 0.524E+01 0.713E+00 0.456E+01 0.118E-03 0.327E-03 0.918E-04
0.419E+02 0.106E+03 -.313E+02 -.472E+02 -.107E+03 0.360E+02 0.529E+01 0.663E+00 -.469E+01 0.259E-03 0.272E-03 -.940E-04
0.422E+02 0.106E+03 0.305E+02 -.475E+02 -.107E+03 -.351E+02 0.530E+01 0.794E+00 0.463E+01 0.241E-03 0.261E-03 0.127E-03
0.509E+02 -.888E+02 -.646E+02 -.561E+02 0.881E+02 0.710E+02 0.520E+01 0.770E+00 -.626E+01 0.994E-03 0.294E-03 -.124E-02
-.589E+02 -.135E+03 -.456E+02 0.648E+02 0.138E+03 0.504E+02 -.583E+01 -.331E+01 -.482E+01 -.238E-03 0.503E-03 -.338E-03
0.550E+02 -.626E+02 -.533E+02 -.607E+02 0.629E+02 0.584E+02 0.575E+01 -.214E+00 -.525E+01 -.705E-04 0.225E-03 -.189E-03
-----------------------------------------------------------------------------------------------
0.992E+02 -.213E+02 -.525E+02 0.426E-13 -.590E-12 -.853E-13 -.992E+02 0.213E+02 0.526E+02 -.263E-01 0.143E-01 -.196E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.28897 6.24648 1.96034 0.043639 0.044514 0.035215
1.33379 8.21494 0.64901 0.032319 0.011164 0.079814
3.19725 6.26943 3.37530 0.015238 -0.012932 -0.036283
3.25885 8.23421 4.70867 -0.033254 -0.014292 -0.015816
1.32073 14.18292 1.59094 0.026000 0.010615 -0.049941
2.46566 14.30747 4.03927 -0.061098 -0.037348 0.035898
1.41490 12.00849 0.69014 -0.037365 0.075663 -0.040525
3.30207 12.16141 4.72831 -0.054349 -0.047696 -0.013593
1.37024 10.12392 2.05933 -0.041757 -0.098451 0.027743
1.26557 4.25199 0.64573 0.050238 0.071198 0.006985
3.32069 10.19082 3.36683 -0.050370 0.044498 -0.015471
3.18143 4.26474 4.68791 0.039937 0.075890 -0.012400
5.12196 6.22111 1.98601 -0.018080 -0.015714 0.024747
5.17280 8.15554 0.64662 -0.067521 -0.025910 0.032295
7.04446 6.25866 3.36979 0.015638 -0.038397 -0.019092
7.07828 8.21245 4.70740 0.024472 0.010918 -0.035416
0.14077 14.11345 3.59203 -0.031106 0.001440 -0.053720
5.25349 12.08154 0.65822 -0.164925 -0.029515 -0.038772
7.17723 12.13372 4.71853 0.073795 -0.114693 -0.011726
5.21335 10.09662 1.96016 -0.054365 0.082854 0.000845
5.09979 4.23895 0.64846 0.020004 0.065672 0.022280
7.08874 10.17082 3.38063 0.027851 -0.026442 -0.026720
7.01443 4.25537 4.68253 0.038088 0.067619 0.022060
5.32050 13.32410 1.79259 -0.033824 0.106026 0.014545
6.78592 15.42350 3.86016 0.038661 -0.118487 0.015353
1.33946 2.95232 1.72459 -0.063969 -0.046424 0.062530
3.25169 2.96800 3.60532 -0.033475 -0.013852 -0.068611
5.16585 2.91204 1.69632 -0.021400 -0.004618 0.085428
7.08058 2.94717 3.61168 -0.041458 0.001083 -0.089893
3.74368 16.10100 1.72998 -0.091386 -0.060876 0.088811
2.90221 15.20941 2.29442 0.014113 0.051950 -0.002838
0.56946 2.88038 2.36952 0.063260 -0.010796 -0.020958
2.48296 2.89633 2.95683 0.076431 0.005135 0.033546
4.40472 2.84907 2.35101 0.049781 0.009264 -0.024745
6.31511 2.86554 2.96382 0.059135 0.004600 0.030264
6.17635 15.30521 4.61216 0.076037 0.060704 0.071034
4.42327 16.47793 2.32190 0.028063 -0.109203 -0.006898
4.58149 13.32843 2.44316 0.087003 0.024838 -0.105976
-----------------------------------------------------------------------------------
total drift: 0.003743 -0.014237 -0.002091
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -207.9220575061 eV
energy without entropy= -207.9241021162 energy(sigma->0) = -207.92273904
d Force = 0.5898377E-02[ 0.474E-02, 0.706E-02] d Energy = 0.5852968E-02 0.454E-04
d Force =-0.4237880E+01[-0.421E+01,-0.426E+01] d Ewald =-0.4237942E+01 0.621E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.005853 1 .order -0.005898 -0.007059 -0.004737
(g-gl).g = 0.254E-01 g.g = 0.249E-01 gl.gl = 0.392E-01
g(Force) = 0.249E-01 g(Stress)= 0.000E+00 ortho =-0.908E-03
gamma = 0.64756
trial = 0.29027
opt step = 0.88252 (harmonic = 0.88252) maximal distance =0.02749516
next E = -207.926936 (d E = -0.01073)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1243817E-01 (-0.7004340E+00)
number of electron 143.9999942 magnetization
augmentation part -0.5710548 magnetization
free energy = -0.207909620042E+03 energy without entropy= -0.207911656451E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 2) ---------------------------------------
eigenvalue-minimisations : 812
total energy-change (2. order) :-0.1788080E-01 (-0.1963376E-01)
number of electron 143.9999942 magnetization
augmentation part -0.5688730 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8093
0.8093
free energy = -0.207927500841E+03 energy without entropy= -0.207929537265E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 3) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.6492668E-03 (-0.2990839E-03)
number of electron 143.9999942 magnetization
augmentation part -0.5706390 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4147
1.0903 1.7391
free energy = -0.207926851574E+03 energy without entropy= -0.207928888318E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 4) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.2563338E-03 (-0.1710307E-03)
number of electron 143.9999942 magnetization
augmentation part -0.5715065 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4232
2.2231 1.0232 1.0232
free energy = -0.207926595240E+03 energy without entropy= -0.207928631713E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 5) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.1122431E-03 (-0.8402025E-04)
number of electron 143.9999942 magnetization
augmentation part -0.5715060 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4072
2.3873 0.8664 1.1876 1.1876
free energy = -0.207926707484E+03 energy without entropy= -0.207928743855E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 6) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.1147790E-05 (-0.4126244E-05)
number of electron 143.9999942 magnetization
augmentation part -0.5715060 magnetization
free energy = -0.207926706336E+03 energy without entropy= -0.207928742758E+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 -88.6360 2 -88.6755 3 -88.6566 4 -88.6942 5 -88.3552
6 -88.4269 7 -88.5506 8 -88.6474 9 -88.5754 10 -89.0352
11 -88.7008 12 -89.0309 13 -88.6291 14 -88.6248 15 -88.6536
16 -88.6662 17 -89.1415 18 -89.1302 19 -88.5802 20 -88.5649
21 -89.0427 22 -88.6715 23 -89.0534 24 -75.9898 25 -75.9836
26 -75.8943 27 -75.8592 28 -75.8683 29 -75.9066 30 -76.8718
31 -32.9388 32 -39.2271 33 -39.1773 34 -39.2378 35 -39.2605
36 -40.1600 37 -40.6971 38 -39.9517
E-fermi : 0.5604 XC(G=0): -5.5973 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3761 2.00000
2 -20.6117 2.00000
3 -20.2882 2.00000
4 -20.2139 2.00000
5 -20.0900 2.00000
6 -20.0791 2.00000
7 -19.5923 2.00000
8 -11.2370 2.00000
9 -10.7758 2.00000
10 -10.2939 2.00000
11 -9.7133 2.00000
12 -9.3720 2.00000
13 -9.2276 2.00000
14 -9.1840 2.00000
15 -8.9587 2.00000
16 -8.8111 2.00000
17 -8.7090 2.00000
18 -8.4943 2.00000
19 -8.1622 2.00000
20 -8.0400 2.00000
21 -8.0169 2.00000
22 -7.8295 2.00000
23 -7.5393 2.00000
24 -7.1866 2.00000
25 -7.0351 2.00000
26 -6.7653 2.00000
27 -6.5018 2.00000
28 -6.2867 2.00000
29 -6.2472 2.00000
30 -5.8947 2.00000
31 -5.6447 2.00000
32 -5.5962 2.00000
33 -5.3434 2.00000
34 -5.2420 2.00000
35 -5.0428 2.00000
36 -4.6846 2.00000
37 -4.6088 2.00000
38 -4.4740 2.00000
39 -4.4024 2.00000
40 -4.0292 2.00000
41 -3.9206 2.00000
42 -3.9061 2.00000
43 -3.8668 2.00000
44 -3.6661 2.00000
45 -3.5952 2.00000
46 -3.5501 2.00000
47 -3.4898 2.00000
48 -3.4661 2.00000
49 -3.3841 2.00000
50 -3.1697 2.00000
51 -2.9735 2.00000
52 -2.9399 2.00000
53 -2.8717 2.00000
54 -2.6084 2.00000
55 -2.4784 2.00000
56 -2.4219 2.00000
57 -2.2267 2.00000
58 -2.0864 2.00000
59 -2.0476 2.00000
60 -1.9866 2.00000
61 -1.6450 2.00000
62 -1.5559 2.00000
63 -1.4368 2.00000
64 -1.3712 2.00000
65 -1.2194 2.00000
66 -1.1330 2.00000
67 -0.8453 2.00000
68 -0.5525 2.00000
69 -0.4527 2.00000
70 -0.3080 2.00000
71 0.0311 2.00118
72 0.3927 1.99851
73 1.4119 -0.00000
74 1.4664 -0.00000
75 1.6025 -0.00000
76 1.6699 -0.00000
77 1.8557 -0.00000
78 1.8915 -0.00000
79 1.9935 -0.00000
80 2.0461 -0.00000
81 2.2149 -0.00000
82 2.4356 -0.00000
83 2.6540 -0.00000
84 2.7928 -0.00000
85 2.9750 -0.00000
86 3.2149 -0.00000
87 3.2556 -0.00000
88 3.3471 -0.00000
89 3.3698 -0.00000
90 3.4375 -0.00000
91 3.5961 -0.00000
92 3.6445 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.3758 2.00000
2 -20.4697 2.00000
3 -20.4401 2.00000
4 -20.2879 2.00000
5 -20.2139 2.00000
6 -19.7472 2.00000
7 -19.7149 2.00000
8 -10.8729 2.00000
9 -10.6624 2.00000
10 -10.4868 2.00000
11 -10.0268 2.00000
12 -9.8971 2.00000
13 -9.5124 2.00000
14 -9.3153 2.00000
15 -9.0407 2.00000
16 -8.6165 2.00000
17 -8.3927 2.00000
18 -8.2866 2.00000
19 -8.2476 2.00000
20 -8.0976 2.00000
21 -7.8071 2.00000
22 -7.3932 2.00000
23 -7.3545 2.00000
24 -7.2244 2.00000
25 -7.1142 2.00000
26 -6.6880 2.00000
27 -6.4147 2.00000
28 -6.3947 2.00000
29 -6.3313 2.00000
30 -5.9776 2.00000
31 -5.8041 2.00000
32 -5.4831 2.00000
33 -5.2590 2.00000
34 -5.0702 2.00000
35 -4.6869 2.00000
36 -4.5739 2.00000
37 -4.2889 2.00000
38 -4.2724 2.00000
39 -4.2134 2.00000
40 -4.1055 2.00000
41 -3.9825 2.00000
42 -3.8510 2.00000
43 -3.8121 2.00000
44 -3.7595 2.00000
45 -3.6598 2.00000
46 -3.6111 2.00000
47 -3.5092 2.00000
48 -3.3886 2.00000
49 -3.2608 2.00000
50 -3.2493 2.00000
51 -2.9652 2.00000
52 -2.8691 2.00000
53 -2.7918 2.00000
54 -2.7309 2.00000
55 -2.6196 2.00000
56 -2.5578 2.00000
57 -2.3475 2.00000
58 -2.2016 2.00000
59 -2.0616 2.00000
60 -2.0431 2.00000
61 -2.0164 2.00000
62 -1.8933 2.00000
63 -1.7749 2.00000
64 -1.6269 2.00000
65 -1.4087 2.00000
66 -1.1879 2.00000
67 -1.1649 2.00000
68 -1.1057 2.00000
69 -1.0515 2.00000
70 -0.7253 2.00000
71 -0.4604 2.00000
72 -0.3668 2.00000
73 1.4239 -0.00000
74 1.5143 -0.00000
75 1.6600 -0.00000
76 1.8481 -0.00000
77 2.0886 -0.00000
78 2.2557 -0.00000
79 2.3825 -0.00000
80 2.7993 -0.00000
81 2.9324 -0.00000
82 3.0300 -0.00000
83 3.2355 -0.00000
84 3.3713 -0.00000
85 3.4368 -0.00000
86 3.4776 -0.00000
87 3.6091 -0.00000
88 3.6420 -0.00000
89 3.8057 -0.00000
90 3.8550 -0.00000
91 3.9784 -0.00000
92 4.2126 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.3757 2.00000
2 -20.5803 2.00000
3 -20.2811 2.00000
4 -20.2188 2.00000
5 -20.0881 2.00000
6 -20.0772 2.00000
7 -19.6354 2.00000
8 -10.7843 2.00000
9 -10.4121 2.00000
10 -10.0239 2.00000
11 -9.6780 2.00000
12 -9.4006 2.00000
13 -9.3096 2.00000
14 -9.2026 2.00000
15 -9.1250 2.00000
16 -9.1126 2.00000
17 -8.9039 2.00000
18 -8.7806 2.00000
19 -8.4678 2.00000
20 -8.2473 2.00000
21 -8.2164 2.00000
22 -7.9059 2.00000
23 -7.6051 2.00000
24 -7.2264 2.00000
25 -7.1055 2.00000
26 -6.9000 2.00000
27 -6.4760 2.00000
28 -6.3321 2.00000
29 -6.1166 2.00000
30 -5.7798 2.00000
31 -5.7517 2.00000
32 -5.7057 2.00000
33 -5.6365 2.00000
34 -5.3868 2.00000
35 -4.9600 2.00000
36 -4.9060 2.00000
37 -4.6809 2.00000
38 -4.5524 2.00000
39 -4.4558 2.00000
40 -4.4390 2.00000
41 -4.3297 2.00000
42 -4.1494 2.00000
43 -3.9436 2.00000
44 -3.7500 2.00000
45 -3.6850 2.00000
46 -3.5422 2.00000
47 -3.4104 2.00000
48 -3.3796 2.00000
49 -3.2826 2.00000
50 -3.0811 2.00000
51 -2.7974 2.00000
52 -2.6727 2.00000
53 -2.6327 2.00000
54 -2.4664 2.00000
55 -2.2801 2.00000
56 -2.0780 2.00000
57 -1.8822 2.00000
58 -1.7404 2.00000
59 -1.6578 2.00000
60 -1.6085 2.00000
61 -1.5548 2.00000
62 -1.2812 2.00000
63 -1.2022 2.00000
64 -1.0650 2.00000
65 -0.9515 2.00000
66 -0.7835 2.00000
67 -0.6731 2.00000
68 -0.6074 2.00000
69 -0.5557 2.00000
70 -0.3716 2.00000
71 -0.2198 2.00000
72 -0.1025 2.00003
73 1.5826 -0.00000
74 1.6596 -0.00000
75 2.0642 -0.00000
76 2.1988 -0.00000
77 2.3108 -0.00000
78 2.3837 -0.00000
79 2.4615 -0.00000
80 2.5117 -0.00000
81 2.5999 -0.00000
82 2.7377 -0.00000
83 2.7891 -0.00000
84 2.9696 -0.00000
85 3.1964 -0.00000
86 3.2995 -0.00000
87 3.3887 -0.00000
88 3.4245 -0.00000
89 3.5317 -0.00000
90 3.8031 -0.00000
91 3.8963 -0.00000
92 3.9423 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.3754 2.00000
2 -20.4459 2.00000
3 -20.4155 2.00000
4 -20.2806 2.00000
5 -20.2186 2.00000
6 -19.7750 2.00000
7 -19.7427 2.00000
8 -10.4714 2.00000
9 -10.2392 2.00000
10 -10.1224 2.00000
11 -9.7589 2.00000
12 -9.7103 2.00000
13 -9.4550 2.00000
14 -9.3271 2.00000
15 -9.1401 2.00000
16 -8.9562 2.00000
17 -8.9056 2.00000
18 -8.8849 2.00000
19 -8.8130 2.00000
20 -8.3411 2.00000
21 -8.3171 2.00000
22 -8.1340 2.00000
23 -7.6265 2.00000
24 -7.1515 2.00000
25 -7.1225 2.00000
26 -6.5767 2.00000
27 -6.3141 2.00000
28 -5.9420 2.00000
29 -5.7185 2.00000
30 -5.6325 2.00000
31 -5.4677 2.00000
32 -5.3305 2.00000
33 -5.3062 2.00000
34 -5.1001 2.00000
35 -4.9230 2.00000
36 -4.7588 2.00000
37 -4.5653 2.00000
38 -4.4684 2.00000
39 -4.3183 2.00000
40 -4.2489 2.00000
41 -4.0676 2.00000
42 -4.0543 2.00000
43 -4.0188 2.00000
44 -3.9675 2.00000
45 -3.7653 2.00000
46 -3.6928 2.00000
47 -3.3958 2.00000
48 -3.3239 2.00000
49 -3.2910 2.00000
50 -3.1491 2.00000
51 -3.0728 2.00000
52 -3.0251 2.00000
53 -2.9026 2.00000
54 -2.7131 2.00000
55 -2.6814 2.00000
56 -2.5129 2.00000
57 -2.3241 2.00000
58 -2.1425 2.00000
59 -2.0580 2.00000
60 -1.9369 2.00000
61 -1.7358 2.00000
62 -1.5124 2.00000
63 -1.4771 2.00000
64 -1.3635 2.00000
65 -1.2595 2.00000
66 -1.0442 2.00000
67 -0.9669 2.00000
68 -0.8595 2.00000
69 -0.6153 2.00000
70 -0.4948 2.00000
71 -0.3360 2.00000
72 -0.0532 2.00013
73 1.7788 -0.00000
74 2.0635 -0.00000
75 2.4273 -0.00000
76 2.5431 -0.00000
77 2.5800 -0.00000
78 2.7062 -0.00000
79 2.8001 -0.00000
80 2.8869 -0.00000
81 3.0255 -0.00000
82 3.0791 -0.00000
83 3.2762 -0.00000
84 3.4092 -0.00000
85 3.4969 -0.00000
86 3.6288 -0.00000
87 3.7667 -0.00000
88 3.9259 -0.00000
89 3.9874 -0.00000
90 4.0851 -0.00000
91 4.1453 -0.00000
92 4.2567 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.050 26.581 0.001 0.000 -0.000 0.001 0.001 -0.000
26.581 37.095 0.001 0.001 -0.000 0.001 0.001 -0.000
0.001 0.001 4.274 -0.000 -0.000 7.969 -0.000 -0.000
0.000 0.001 -0.000 4.274 0.000 -0.000 7.969 0.000
-0.000 -0.000 -0.000 0.000 4.274 -0.000 0.000 7.968
0.001 0.001 7.969 -0.000 -0.000 14.868 -0.001 -0.000
0.001 0.001 -0.000 7.969 0.000 -0.001 14.868 0.000
-0.000 -0.000 -0.000 0.000 7.968 -0.000 0.000 14.867
total augmentation occupancy for first ion, spin component: 1
5.523 -2.060 0.021 0.059 -0.004 -0.007 -0.019 0.001
-2.060 0.882 -0.023 -0.050 0.002 0.006 0.012 -0.000
0.021 -0.023 2.963 0.008 0.020 -0.664 -0.001 -0.008
0.059 -0.050 0.008 2.882 -0.011 -0.000 -0.645 0.003
-0.004 0.002 0.020 -0.011 2.886 -0.008 0.003 -0.638
-0.007 0.006 -0.664 -0.000 -0.008 0.157 -0.000 0.002
-0.019 0.012 -0.001 -0.645 0.003 -0.000 0.152 -0.001
0.001 -0.000 -0.008 0.003 -0.638 0.002 -0.001 0.150
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 54.17790 54.17790 54.17790
Ewald 13135.08520-15864.56406 13101.93951 58.00540 45.55338 -100.94448
Hartree 14577.25805-13349.91416 14463.78773 4.17531 16.53261 -10.89536
E(xc) -533.57115 -534.51563 -532.73219 0.24840 0.06009 -0.25489
Local -29507.67629 27381.78572-29348.85450 -52.00563 -52.80072 93.47248
n-local 695.67873 691.76368 686.57910 1.45917 -0.09767 -4.89403
augment -87.61729 -83.24961 -85.91547 -0.69620 -0.32369 1.49514
Kinetic 1668.01510 1697.41019 1655.48798 -12.73600 -9.02501 22.85515
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.3502523 -7.1059690 -5.5299494 -1.5495705 -0.1010114 0.8340091
in kB 2.0571287 -10.8260461 -8.4249574 -2.3607930 -0.1538924 1.2706248
external PRESSURE = -5.7312916 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
-----------------------------------------------------------------------------------------------
-.196E+00 0.916E+02 0.360E+01 0.201E+00 -.918E+02 -.374E+01 0.449E-01 0.251E+00 0.166E+00 -.162E-03 0.795E-03 0.388E-03
-.675E+00 0.858E+01 -.714E+00 0.654E+00 -.866E+01 0.475E+00 0.546E-01 0.734E-01 0.308E+00 -.982E-05 -.233E-03 0.319E-03
0.611E+00 0.894E+02 -.363E+01 -.574E+00 -.899E+02 0.369E+01 -.206E-01 0.478E+00 -.102E+00 -.182E-04 0.309E-03 0.289E-03
0.140E+01 0.798E+01 0.203E+01 -.126E+01 -.798E+01 -.153E+01 -.176E+00 -.580E-02 -.546E+00 0.263E-04 -.818E-03 0.688E-03
0.263E+02 -.312E+03 0.354E+02 -.254E+02 0.314E+03 -.337E+02 -.830E+00 -.192E+01 -.183E+01 -.306E-02 0.482E-02 0.553E-03
-.129E+02 -.321E+03 -.415E+02 0.118E+02 0.324E+03 0.398E+02 0.111E+01 -.251E+01 0.176E+01 -.400E-02 0.359E-02 0.291E-03
-.931E+00 -.168E+03 -.740E+01 0.995E+00 0.168E+03 0.654E+01 -.658E-01 0.101E+00 0.865E+00 -.157E-02 0.549E-03 -.772E-03
-.144E+01 -.183E+03 0.122E+02 0.136E+01 0.182E+03 -.101E+02 0.756E-02 0.524E+00 -.217E+01 -.540E-03 -.802E-03 0.108E-02
-.830E+00 -.759E+02 -.137E+01 0.855E+00 0.766E+02 0.110E+01 -.535E-01 -.809E+00 0.307E+00 -.106E-02 -.106E-02 0.167E-04
0.272E+01 0.187E+03 0.503E+02 -.273E+01 -.186E+03 -.521E+02 0.696E-01 -.129E+01 0.177E+01 -.390E-03 0.238E-02 -.106E-02
0.204E+01 -.820E+02 -.365E+01 -.225E+01 0.815E+02 0.311E+01 0.162E+00 0.550E+00 0.520E+00 -.464E-03 -.857E-03 0.469E-03
0.218E+01 0.185E+03 -.502E+02 -.228E+01 -.184E+03 0.519E+02 0.141E+00 -.116E+01 -.175E+01 0.135E-03 0.224E-02 -.867E-04
0.618E+00 0.945E+02 0.258E+01 -.596E+00 -.946E+02 -.280E+01 -.512E-01 0.731E-01 0.256E+00 0.382E-03 0.904E-03 0.108E-03
0.661E+00 0.146E+02 -.774E+00 -.610E+00 -.144E+02 0.438E+00 -.114E+00 -.214E+00 0.364E+00 0.496E-04 -.780E-03 0.224E-04
-.330E+00 0.909E+02 -.354E+01 0.315E+00 -.913E+02 0.358E+01 0.261E-01 0.362E+00 -.726E-01 0.338E-03 0.356E-03 0.279E-03
-.168E+01 0.100E+02 0.190E+01 0.149E+01 -.984E+01 -.147E+01 0.215E+00 -.168E+00 -.472E+00 0.308E-03 -.707E-03 -.468E-04
-.377E+02 -.254E+03 0.629E+01 0.402E+02 0.252E+03 -.680E+01 -.262E+01 0.183E+01 0.482E+00 -.201E-02 0.414E-02 -.136E-03
0.277E+01 -.126E+03 0.584E+02 -.323E+01 0.124E+03 -.586E+02 0.344E+00 0.146E+01 0.182E+00 0.104E-02 0.778E-03 -.595E-03
-.767E+00 -.174E+03 0.507E+01 0.125E+01 0.174E+03 -.406E+01 -.448E+00 -.473E+00 -.105E+01 0.103E-02 0.147E-02 -.283E-03
0.115E+01 -.647E+02 -.114E+00 -.105E+01 0.654E+02 -.113E+00 -.146E+00 -.630E+00 0.256E+00 0.465E-03 -.939E-03 -.752E-03
0.192E+01 0.187E+03 0.487E+02 -.203E+01 -.185E+03 -.504E+02 0.133E+00 -.128E+01 0.173E+01 0.381E-03 0.124E-02 -.208E-03
-.216E+01 -.788E+02 -.339E+01 0.233E+01 0.783E+02 0.286E+01 -.157E+00 0.429E+00 0.503E+00 0.108E-02 -.768E-04 0.268E-03
0.226E+01 0.186E+03 -.494E+02 -.232E+01 -.184E+03 0.512E+02 0.967E-01 -.132E+01 -.177E+01 0.453E-03 0.265E-03 -.141E-02
-.405E+02 -.422E+03 0.724E-01 0.696E+02 0.444E+03 -.440E+01 -.293E+02 -.218E+02 0.446E+01 0.104E-01 0.137E-01 -.250E-01
0.403E+01 -.634E+03 0.633E+01 0.336E+00 0.661E+03 -.331E+02 -.422E+01 -.276E+02 0.267E+02 -.451E-01 -.335E-01 -.665E-02
-.255E+02 0.612E+03 0.501E+02 0.492E+02 -.633E+03 -.562E+02 -.237E+02 0.210E+02 0.607E+01 0.147E-02 -.160E-02 0.286E-02
-.269E+02 0.607E+03 -.494E+02 0.505E+02 -.628E+03 0.552E+02 -.236E+02 0.208E+02 -.579E+01 0.552E-02 0.552E-02 -.445E-02
-.265E+02 0.618E+03 0.502E+02 0.501E+02 -.639E+03 -.573E+02 -.235E+02 0.218E+02 0.703E+01 0.656E-03 0.207E-03 0.120E-02
-.254E+02 0.610E+03 -.495E+02 0.492E+02 -.631E+03 0.560E+02 -.237E+02 0.208E+02 -.649E+01 0.600E-02 0.439E-02 -.923E-03
-.209E+02 -.640E+03 0.806E+02 0.157E+02 0.650E+03 -.121E+03 0.479E+01 -.100E+02 0.401E+02 -.161E-01 0.179E-01 0.221E-02
0.628E+02 -.222E+03 -.356E+02 -.647E+02 0.220E+03 0.373E+02 0.192E+01 0.277E+01 -.168E+01 -.304E-02 0.569E-02 -.180E-02
0.424E+02 0.105E+03 -.302E+02 -.477E+02 -.106E+03 0.348E+02 0.537E+01 0.695E+00 -.461E+01 -.886E-03 0.618E-03 0.989E-03
0.417E+02 0.105E+03 0.297E+02 -.470E+02 -.105E+03 -.343E+02 0.532E+01 0.697E+00 0.459E+01 0.138E-03 0.915E-03 0.226E-03
0.422E+02 0.106E+03 -.316E+02 -.476E+02 -.107E+03 0.364E+02 0.536E+01 0.641E+00 -.476E+01 0.757E-03 0.772E-03 -.316E-03
0.426E+02 0.106E+03 0.307E+02 -.480E+02 -.107E+03 -.354E+02 0.537E+01 0.797E+00 0.467E+01 0.116E-02 0.750E-03 0.813E-03
0.485E+02 -.896E+02 -.668E+02 -.534E+02 0.890E+02 0.735E+02 0.497E+01 0.704E+00 -.652E+01 0.119E-02 0.284E-03 -.177E-02
-.603E+02 -.134E+03 -.457E+02 0.667E+02 0.138E+03 0.509E+02 -.609E+01 -.335E+01 -.494E+01 -.519E-03 0.106E-02 -.700E-03
0.548E+02 -.633E+02 -.530E+02 -.603E+02 0.636E+02 0.579E+02 0.567E+01 -.272E+00 -.518E+01 -.256E-03 0.482E-03 -.146E-03
-----------------------------------------------------------------------------------------------
0.978E+02 -.221E+02 -.534E+02 0.284E-13 0.206E-12 -.711E-14 -.978E+02 0.220E+02 0.534E+02 -.462E-01 0.347E-01 -.340E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.29298 6.24701 1.96249 0.049425 0.035739 0.023877
1.33599 8.21605 0.65136 0.031991 -0.010042 0.069668
3.20199 6.27115 3.37613 0.016108 -0.021959 -0.036995
3.26189 8.23325 4.71295 -0.044076 -0.006301 -0.044306
1.31789 14.18469 1.59389 0.013764 0.007591 -0.086111
2.46139 14.30757 4.04024 -0.031316 -0.028336 0.014618
1.40825 12.01248 0.68899 -0.004036 0.031331 0.005253
3.29776 12.15892 4.73242 -0.072098 -0.019759 -0.060365
1.37077 10.12470 2.05809 -0.030656 -0.072461 0.036977
1.26802 4.25117 0.64567 0.058553 0.063572 0.032530
3.32004 10.19026 3.36893 -0.049404 0.038665 -0.024599
3.18390 4.26552 4.68742 0.047187 0.055424 -0.020842
5.12653 6.22271 1.98597 -0.029480 -0.036042 0.030992
5.17542 8.15693 0.64926 -0.064337 -0.014768 0.028568
7.04844 6.25883 3.37036 0.011240 -0.037675 -0.024163
7.08049 8.20968 4.70952 0.022739 0.028686 -0.043793
0.13940 14.11063 3.58964 -0.073692 -0.062476 -0.025947
5.24918 12.08254 0.65396 -0.121204 -0.013273 -0.009308
7.17694 12.12873 4.71609 0.036849 -0.097732 -0.037232
5.21216 10.10113 1.95933 -0.046366 0.059705 0.028602
5.10219 4.23891 0.64756 0.017629 0.048343 0.053357
7.09035 10.16567 3.37914 0.010722 -0.012385 -0.021444
7.01711 4.25841 4.68259 0.037765 0.014656 0.008786
5.32140 13.32876 1.78466 -0.146590 0.103725 0.101377
6.76348 15.40296 3.85368 0.105080 -0.054353 -0.037311
1.34164 2.94958 1.72479 -0.021883 0.005298 -0.018426
3.25487 2.96810 3.60356 0.008293 0.031054 0.017455
5.16628 2.91064 1.69609 0.074810 0.046403 -0.025054
7.08255 2.94809 3.61180 0.016484 0.041991 -0.014704
3.73666 16.10684 1.73179 -0.378034 -0.226467 -0.181777
2.89521 15.21429 2.29335 0.027468 0.043860 0.036688
0.57143 2.88200 2.36647 0.012250 -0.031732 0.031145
2.48494 2.89962 2.95988 0.026275 -0.020207 -0.024303
4.40811 2.85191 2.34936 -0.043108 -0.010364 0.049749
6.31783 2.86725 2.96698 -0.000677 -0.009895 -0.021166
6.18725 15.29401 4.63062 0.011865 0.057249 0.134223
4.41811 16.47375 2.31314 0.320109 0.055961 0.260504
4.57984 13.34076 2.43745 0.200353 0.016974 -0.206524
-----------------------------------------------------------------------------------
total drift: 0.029654 0.012153 -0.004655
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -207.9267063358 eV
energy without entropy= -207.9287427578 energy(sigma->0) = -207.92738514
d Force = 0.4743093E-02[-0.180E-03, 0.967E-02] d Energy = 0.4648830E-02 0.943E-04
d Force =-0.8499382E+01[-0.840E+01,-0.860E+01] d Ewald =-0.8499730E+01 0.349E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1279865E-02 (-0.1543718E+00)
number of electron 143.9999962 magnetization
augmentation part -0.5715102 magnetization
free energy = -0.207927987348E+03 energy without entropy= -0.207930020941E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 2) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.4070710E-02 (-0.4516376E-02)
number of electron 143.9999962 magnetization
augmentation part -0.5714612 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8289
0.8289
free energy = -0.207932058059E+03 energy without entropy= -0.207934091986E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 3) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) : 0.1272606E-03 (-0.7369150E-04)
number of electron 143.9999962 magnetization
augmentation part -0.5714338 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4335
1.0916 1.7754
free energy = -0.207931930798E+03 energy without entropy= -0.207933964832E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 4) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.4768791E-04 (-0.5032622E-04)
number of electron 143.9999962 magnetization
augmentation part -0.5716374 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3251
2.1774 0.9962 0.8018
free energy = -0.207931883110E+03 energy without entropy= -0.207933916647E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 5) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.2471850E-04 (-0.2239646E-04)
number of electron 143.9999962 magnetization
augmentation part -0.5715125 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2782
2.2981 0.8476 0.9835 0.9835
free energy = -0.207931907829E+03 energy without entropy= -0.207933941378E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 6) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1304817E-05 (-0.4089605E-05)
number of electron 143.9999962 magnetization
augmentation part -0.5715125 magnetization
free energy = -0.207931906524E+03 energy without entropy= -0.207933940134E+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 -88.6348 2 -88.6733 3 -88.6544 4 -88.6919 5 -88.3524
6 -88.4264 7 -88.5487 8 -88.6456 9 -88.5726 10 -89.0345
11 -88.6991 12 -89.0292 13 -88.6277 14 -88.6231 15 -88.6512
16 -88.6643 17 -89.1360 18 -89.1306 19 -88.5750 20 -88.5642
21 -89.0403 22 -88.6676 23 -89.0504 24 -75.9844 25 -75.9905
26 -75.8884 27 -75.8573 28 -75.8634 29 -75.9030 30 -76.8907
31 -32.9375 32 -39.2314 33 -39.1839 34 -39.2343 35 -39.2663
36 -40.1488 37 -40.6600 38 -39.9782
E-fermi : 0.5620 XC(G=0): -5.5979 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3867 2.00000
2 -20.6094 2.00000
3 -20.2925 2.00000
4 -20.2172 2.00000
5 -20.0862 2.00000
6 -20.0787 2.00000
7 -19.5903 2.00000
8 -11.2362 2.00000
9 -10.7755 2.00000
10 -10.2923 2.00000
11 -9.7136 2.00000
12 -9.3757 2.00000
13 -9.2252 2.00000
14 -9.1835 2.00000
15 -8.9564 2.00000
16 -8.8109 2.00000
17 -8.7058 2.00000
18 -8.4926 2.00000
19 -8.1619 2.00000
20 -8.0375 2.00000
21 -8.0174 2.00000
22 -7.8271 2.00000
23 -7.5383 2.00000
24 -7.1845 2.00000
25 -7.0320 2.00000
26 -6.7645 2.00000
27 -6.4986 2.00000
28 -6.2859 2.00000
29 -6.2444 2.00000
30 -5.8937 2.00000
31 -5.6447 2.00000
32 -5.6004 2.00000
33 -5.3439 2.00000
34 -5.2430 2.00000
35 -5.0432 2.00000
36 -4.6880 2.00000
37 -4.6224 2.00000
38 -4.4707 2.00000
39 -4.4042 2.00000
40 -4.0331 2.00000
41 -3.9169 2.00000
42 -3.9028 2.00000
43 -3.8644 2.00000
44 -3.6673 2.00000
45 -3.5931 2.00000
46 -3.5548 2.00000
47 -3.4875 2.00000
48 -3.4633 2.00000
49 -3.3824 2.00000
50 -3.1674 2.00000
51 -2.9698 2.00000
52 -2.9402 2.00000
53 -2.8694 2.00000
54 -2.6076 2.00000
55 -2.4777 2.00000
56 -2.4211 2.00000
57 -2.2249 2.00000
58 -2.0861 2.00000
59 -2.0438 2.00000
60 -1.9798 2.00000
61 -1.6446 2.00000
62 -1.5542 2.00000
63 -1.4366 2.00000
64 -1.3705 2.00000
65 -1.2179 2.00000
66 -1.1318 2.00000
67 -0.8432 2.00000
68 -0.5532 2.00000
69 -0.4507 2.00000
70 -0.3037 2.00000
71 0.0315 2.00114
72 0.3943 1.99855
73 1.4142 -0.00000
74 1.4684 -0.00000
75 1.6053 -0.00000
76 1.6716 -0.00000
77 1.8585 -0.00000
78 1.8911 -0.00000
79 1.9947 -0.00000
80 2.0479 -0.00000
81 2.2172 -0.00000
82 2.4366 -0.00000
83 2.6566 -0.00000
84 2.7960 -0.00000
85 2.9784 -0.00000
86 3.2173 -0.00000
87 3.2576 -0.00000
88 3.3501 -0.00000
89 3.3708 -0.00000
90 3.4378 -0.00000
91 3.5948 -0.00000
92 3.6429 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.3864 2.00000
2 -20.4673 2.00000
3 -20.4380 2.00000
4 -20.2921 2.00000
5 -20.2171 2.00000
6 -19.7445 2.00000
7 -19.7136 2.00000
8 -10.8725 2.00000
9 -10.6608 2.00000
10 -10.4862 2.00000
11 -10.0259 2.00000
12 -9.8962 2.00000
13 -9.5159 2.00000
14 -9.3141 2.00000
15 -9.0389 2.00000
16 -8.6160 2.00000
17 -8.3928 2.00000
18 -8.2832 2.00000
19 -8.2444 2.00000
20 -8.0958 2.00000
21 -7.8072 2.00000
22 -7.3916 2.00000
23 -7.3519 2.00000
24 -7.2231 2.00000
25 -7.1126 2.00000
26 -6.6860 2.00000
27 -6.4121 2.00000
28 -6.3923 2.00000
29 -6.3304 2.00000
30 -5.9779 2.00000
31 -5.8016 2.00000
32 -5.4879 2.00000
33 -5.2602 2.00000
34 -5.0733 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
19.050 26.581 0.001 0.000 -0.000 0.001 0.001 -0.000
26.581 37.095 0.001 0.001 -0.000 0.001 0.001 -0.000
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0.000 0.001 -0.000 4.274 0.000 -0.001 7.969 0.000
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-0.000 -0.000 -0.000 0.000 7.968 -0.000 0.000 14.867
total augmentation occupancy for first ion, spin component: 1
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0.001 -0.000 -0.008 0.003 -0.639 0.002 -0.001 0.150
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 54.17790 54.17790 54.17790
Ewald 13141.02827-15871.18889 13108.38594 57.39174 45.46028 -100.44572
Hartree 14583.06739-13355.95100 14469.96739 4.15644 16.74549 -10.58177
E(xc) -533.58984 -534.53071 -532.74036 0.24555 0.06006 -0.25444
Local -29519.53539 27394.26436-29361.19887 -51.62023 -52.94928 92.63345
n-local 695.73159 691.75247 686.57481 1.43806 -0.07057 -4.82342
augment -87.60923 -83.23775 -85.93495 -0.67849 -0.32576 1.48638
Kinetic 1668.24294 1697.68570 1655.24554 -12.44409 -9.07563 22.69825
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.5136216 -7.0279243 -5.5225992 -1.5110223 -0.1554131 0.7127275
in kB 2.3060243 -10.7071438 -8.4137594 -2.3020642 -0.2367741 1.0858506
external PRESSURE = -5.6049596 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
-----------------------------------------------------------------------------------------------
-.193E+00 0.917E+02 0.363E+01 0.200E+00 -.920E+02 -.377E+01 0.375E-01 0.233E+00 0.155E+00 0.189E-03 0.121E-02 0.246E-03
-.630E+00 0.862E+01 -.645E+00 0.616E+00 -.870E+01 0.413E+00 0.407E-01 0.582E-01 0.284E+00 0.255E-03 -.841E-04 0.482E-03
0.589E+00 0.894E+02 -.364E+01 -.554E+00 -.899E+02 0.370E+01 -.186E-01 0.479E+00 -.934E-01 -.761E-04 0.618E-03 0.148E-05
0.137E+01 0.801E+01 0.207E+01 -.124E+01 -.801E+01 -.157E+01 -.179E+00 0.846E-04 -.562E+00 -.298E-03 -.553E-03 0.385E-03
0.263E+02 -.312E+03 0.354E+02 -.254E+02 0.314E+03 -.337E+02 -.837E+00 -.193E+01 -.185E+01 -.187E-02 0.316E-02 0.164E-03
-.130E+02 -.321E+03 -.414E+02 0.118E+02 0.324E+03 0.397E+02 0.112E+01 -.250E+01 0.173E+01 -.206E-02 0.250E-02 0.289E-03
-.950E+00 -.168E+03 -.756E+01 0.101E+01 0.168E+03 0.668E+01 -.512E-01 0.722E-01 0.912E+00 -.623E-03 0.320E-03 -.516E-03
-.143E+01 -.183E+03 0.123E+02 0.134E+01 0.182E+03 -.102E+02 0.288E-02 0.543E+00 -.219E+01 -.832E-03 -.591E-03 0.493E-03
-.903E+00 -.760E+02 -.132E+01 0.913E+00 0.767E+02 0.105E+01 -.343E-01 -.773E+00 0.294E+00 -.494E-03 -.106E-02 0.198E-03
0.265E+01 0.187E+03 0.502E+02 -.267E+01 -.186E+03 -.519E+02 0.736E-01 -.130E+01 0.179E+01 0.622E-04 0.247E-02 -.189E-03
0.197E+01 -.819E+02 -.363E+01 -.218E+01 0.814E+02 0.309E+01 0.167E+00 0.534E+00 0.521E+00 -.675E-03 -.623E-03 0.197E-03
0.222E+01 0.185E+03 -.502E+02 -.230E+01 -.184E+03 0.519E+02 0.140E+00 -.118E+01 -.175E+01 0.177E-03 0.265E-02 -.180E-03
0.583E+00 0.945E+02 0.259E+01 -.563E+00 -.946E+02 -.281E+01 -.456E-01 0.644E-01 0.259E+00 -.128E-03 0.738E-03 0.754E-04
0.590E+00 0.145E+02 -.781E+00 -.548E+00 -.143E+02 0.440E+00 -.986E-01 -.200E+00 0.361E+00 -.345E-03 -.661E-03 0.488E-04
-.319E+00 0.909E+02 -.349E+01 0.308E+00 -.913E+02 0.355E+01 0.198E-01 0.371E+00 -.846E-01 0.237E-03 0.668E-03 0.173E-03
-.164E+01 0.101E+02 0.182E+01 0.145E+01 -.992E+01 -.141E+01 0.209E+00 -.168E+00 -.451E+00 0.517E-03 -.329E-03 -.299E-03
-.383E+02 -.254E+03 0.621E+01 0.409E+02 0.252E+03 -.672E+01 -.260E+01 0.178E+01 0.486E+00 -.122E-02 0.330E-02 -.520E-03
0.278E+01 -.126E+03 0.581E+02 -.327E+01 0.125E+03 -.583E+02 0.394E+00 0.151E+01 0.221E+00 0.663E-04 0.171E-04 -.108E-03
-.632E+00 -.173E+03 0.501E+01 0.114E+01 0.174E+03 -.403E+01 -.495E+00 -.474E+00 -.102E+01 0.116E-02 0.417E-03 -.426E-03
0.114E+01 -.648E+02 -.178E+00 -.104E+01 0.655E+02 -.539E-01 -.137E+00 -.646E+00 0.267E+00 -.426E-05 -.618E-03 -.331E-03
0.189E+01 0.187E+03 0.487E+02 -.201E+01 -.185E+03 -.504E+02 0.136E+00 -.128E+01 0.173E+01 0.141E-04 0.239E-02 -.730E-04
-.202E+01 -.786E+02 -.333E+01 0.220E+01 0.781E+02 0.281E+01 -.183E+00 0.419E+00 0.494E+00 0.114E-02 -.286E-03 0.199E-03
0.222E+01 0.186E+03 -.494E+02 -.228E+01 -.184E+03 0.512E+02 0.970E-01 -.135E+01 -.177E+01 0.621E-04 0.244E-02 -.371E-03
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0.501E+01 -.633E+03 0.663E+01 -.154E+01 0.661E+03 -.338E+02 -.340E+01 -.272E+02 0.272E+02 -.207E-01 -.144E-01 -.801E-02
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-.266E+02 0.618E+03 0.503E+02 0.502E+02 -.640E+03 -.574E+02 -.235E+02 0.219E+02 0.703E+01 0.221E-02 0.436E-02 -.587E-03
-.255E+02 0.610E+03 -.496E+02 0.493E+02 -.631E+03 0.561E+02 -.238E+02 0.208E+02 -.650E+01 0.294E-02 0.643E-02 -.783E-03
-.212E+02 -.641E+03 0.805E+02 0.162E+02 0.651E+03 -.121E+03 0.484E+01 -.103E+02 0.400E+02 -.239E-01 0.273E-02 -.433E-02
0.631E+02 -.222E+03 -.362E+02 -.650E+02 0.219E+03 0.379E+02 0.188E+01 0.274E+01 -.166E+01 -.230E-02 0.347E-02 -.858E-03
0.425E+02 0.105E+03 -.302E+02 -.479E+02 -.106E+03 0.349E+02 0.539E+01 0.686E+00 -.463E+01 0.825E-04 0.673E-03 0.560E-04
0.419E+02 0.105E+03 0.297E+02 -.472E+02 -.105E+03 -.343E+02 0.535E+01 0.692E+00 0.460E+01 0.693E-04 0.817E-03 0.391E-05
0.422E+02 0.106E+03 -.316E+02 -.476E+02 -.107E+03 0.365E+02 0.536E+01 0.632E+00 -.476E+01 0.115E-03 0.790E-03 0.133E-04
0.428E+02 0.106E+03 0.308E+02 -.482E+02 -.107E+03 -.355E+02 0.539E+01 0.801E+00 0.469E+01 0.136E-03 0.795E-03 0.458E-04
0.472E+02 -.901E+02 -.676E+02 -.519E+02 0.895E+02 0.743E+02 0.482E+01 0.656E+00 -.658E+01 0.409E-03 0.823E-03 -.906E-03
-.604E+02 -.134E+03 -.452E+02 0.666E+02 0.137E+03 0.502E+02 -.605E+01 -.327E+01 -.484E+01 0.136E-02 0.182E-02 0.117E-02
0.551E+02 -.635E+02 -.532E+02 -.607E+02 0.638E+02 0.583E+02 0.573E+01 -.294E+00 -.523E+01 0.220E-03 0.443E-03 -.379E-03
-----------------------------------------------------------------------------------------------
0.972E+02 -.223E+02 -.539E+02 0.142E-13 0.284E-12 0.355E-13 -.971E+02 0.223E+02 0.539E+02 -.409E-01 0.445E-01 -.216E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.29524 6.24758 1.96367 0.044866 0.026768 0.016990
1.33727 8.21646 0.65306 0.026971 -0.018232 0.052848
3.20426 6.27172 3.37616 0.016061 -0.021769 -0.027089
3.26284 8.23276 4.71446 -0.043065 -0.003421 -0.051607
1.31674 14.18555 1.59441 0.004073 0.006167 -0.094557
2.45919 14.30735 4.04080 -0.027920 -0.024564 0.000496
1.40523 12.01456 0.68852 0.008590 0.000447 0.028238
3.29516 12.15762 4.73370 -0.083011 -0.008296 -0.075067
1.37072 10.12438 2.05788 -0.025160 -0.050816 0.032286
1.26966 4.25138 0.64594 0.058866 0.055500 0.039385
3.31930 10.19036 3.36964 -0.046452 0.031132 -0.022741
3.18545 4.26638 4.68700 0.052380 0.045920 -0.022361
5.12831 6.22309 1.98624 -0.026890 -0.039261 0.031315
5.17601 8.15741 0.65072 -0.057510 -0.006699 0.020810
7.05033 6.25856 3.37039 0.008216 -0.031249 -0.023028
7.08169 8.20870 4.71007 0.016525 0.031544 -0.036606
0.13811 14.10878 3.58833 -0.066144 -0.105308 -0.021310
5.24614 12.08287 0.65196 -0.090945 0.017713 0.009778
7.17715 12.12558 4.71465 0.010703 -0.083391 -0.037800
5.21120 10.10370 1.95922 -0.038252 0.041899 0.035658
5.10343 4.23934 0.64764 0.020077 0.041736 0.054504
7.09117 10.16325 3.37828 0.000606 -0.008279 -0.020721
7.01866 4.25990 4.68269 0.035126 -0.001219 0.010558
5.32045 13.33181 1.78204 -0.063436 0.074272 -0.004800
6.75439 15.39325 3.85043 0.045554 -0.023040 0.037675
1.34241 2.94840 1.72471 -0.000422 0.030087 -0.052243
3.25638 2.96843 3.60294 0.027728 0.046070 0.046222
5.16717 2.91044 1.69576 0.081555 0.057607 -0.037417
7.08358 2.94889 3.61172 0.039747 0.053394 0.017892
3.73002 16.10736 1.73092 -0.151833 -0.064411 -0.110992
2.89233 15.21689 2.29321 -0.050598 -0.047722 0.097236
0.57242 2.88243 2.36540 -0.009400 -0.037131 0.051378
2.48607 2.90091 2.96102 0.006013 -0.028404 -0.046015
4.40922 2.85309 2.34909 -0.049863 -0.014336 0.056139
6.31905 2.86793 2.96819 -0.022029 -0.012988 -0.040440
6.19224 15.28952 4.64013 0.049768 0.066821 0.074937
4.41876 16.47240 2.31161 0.181275 -0.014061 0.141749
4.58095 13.34644 2.43298 0.118229 0.017520 -0.131300
-----------------------------------------------------------------------------------
total drift: 0.013457 -0.006384 -0.007959
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -207.9319065238 eV
energy without entropy= -207.9339401337 energy(sigma->0) = -207.93258439
d Force = 0.5236468E-02[ 0.393E-02, 0.654E-02] d Energy = 0.5200188E-02 0.363E-04
d Force =-0.5764720E+01[-0.575E+01,-0.578E+01] d Ewald =-0.5764678E+01-0.418E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.005200 1 .order -0.005236 -0.006540 -0.003933
(g-gl).g = 0.345E-01 g.g = 0.346E-01 gl.gl = 0.249E-01
g(Force) = 0.346E-01 g(Stress)= 0.000E+00 ortho =-0.304E-03
gamma = 1.38694
trial = 0.19147
opt step = 0.48020 (harmonic = 0.48020) maximal distance =0.02385911
next E = -207.934908 (d E = -0.00820)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.6321111E-02 (-0.3510776E+00)
number of electron 143.9999976 magnetization
augmentation part -0.5714148 magnetization
free energy = -0.207925586718E+03 energy without entropy= -0.207927616348E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 2) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.9266693E-02 (-0.1022324E-01)
number of electron 143.9999976 magnetization
augmentation part -0.5715139 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8258
0.8258
free energy = -0.207934853411E+03 energy without entropy= -0.207936883418E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 3) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) : 0.3267116E-03 (-0.1625452E-03)
number of electron 143.9999976 magnetization
augmentation part -0.5714578 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4534
1.0815 1.8253
free energy = -0.207934526700E+03 energy without entropy= -0.207936556931E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 4) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1241082E-03 (-0.1185279E-03)
number of electron 143.9999976 magnetization
augmentation part -0.5720243 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3219
2.1738 0.9972 0.7948
free energy = -0.207934402591E+03 energy without entropy= -0.207936432155E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 5) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.5260568E-04 (-0.5054212E-04)
number of electron 143.9999976 magnetization
augmentation part -0.5718295 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2691
2.2907 0.8499 0.9680 0.9680
free energy = -0.207934455197E+03 energy without entropy= -0.207936484734E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 6) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) : 0.4682503E-05 (-0.8974647E-05)
number of electron 143.9999976 magnetization
augmentation part -0.5718295 magnetization
free energy = -0.207934450515E+03 energy without entropy= -0.207936480135E+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 -88.6328 2 -88.6698 3 -88.6509 4 -88.6881 5 -88.3479
6 -88.4258 7 -88.5455 8 -88.6427 9 -88.5681 10 -89.0334
11 -88.6965 12 -89.0264 13 -88.6256 14 -88.6202 15 -88.6472
16 -88.6610 17 -89.1272 18 -89.1308 19 -88.5668 20 -88.5629
21 -89.0366 22 -88.6615 23 -89.0458 24 -75.9782 25 -75.9984
26 -75.8810 27 -75.8543 28 -75.8540 29 -75.8939 30 -76.9156
31 -32.9356 32 -39.2380 33 -39.1939 34 -39.2288 35 -39.2745
36 -40.1204 37 -40.6057 38 -40.0199
E-fermi : 0.5647 XC(G=0): -5.5983 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.4011 2.00000
2 -20.6055 2.00000
3 -20.2947 2.00000
4 -20.2212 2.00000
5 -20.0804 2.00000
6 -20.0768 2.00000
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71 0.0325 2.00109
72 0.3970 1.99862
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92 3.6414 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.4008 2.00000
2 -20.4633 2.00000
3 -20.4342 2.00000
4 -20.2943 2.00000
5 -20.2211 2.00000
6 -19.7393 2.00000
7 -19.7117 2.00000
8 -10.8714 2.00000
9 -10.6581 2.00000
10 -10.4849 2.00000
11 -10.0244 2.00000
12 -9.8942 2.00000
13 -9.5192 2.00000
14 -9.3121 2.00000
15 -9.0347 2.00000
16 -8.6149 2.00000
17 -8.3899 2.00000
18 -8.2775 2.00000
19 -8.2392 2.00000
20 -8.0927 2.00000
21 -7.8056 2.00000
22 -7.3890 2.00000
23 -7.3476 2.00000
24 -7.2209 2.00000
25 -7.1096 2.00000
26 -6.6825 2.00000
27 -6.4077 2.00000
28 -6.3885 2.00000
29 -6.3287 2.00000
30 -5.9784 2.00000
31 -5.7976 2.00000
32 -5.4947 2.00000
33 -5.2616 2.00000
34 -5.0769 2.00000
35 -4.6898 2.00000
36 -4.6203 2.00000
37 -4.2771 2.00000
38 -4.2644 2.00000
39 -4.2070 2.00000
40 -4.1078 2.00000
41 -3.9959 2.00000
42 -3.8427 2.00000
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53 -2.7806 2.00000
54 -2.7249 2.00000
55 -2.6132 2.00000
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57 -2.3428 2.00000
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62 -1.8910 2.00000
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68 -1.1026 2.00000
69 -1.0485 2.00000
70 -0.7216 2.00000
71 -0.4524 2.00000
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75 1.6682 -0.00000
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k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.4007 2.00000
2 -20.5742 2.00000
3 -20.2866 2.00000
4 -20.2270 2.00000
5 -20.0785 2.00000
6 -20.0749 2.00000
7 -19.6299 2.00000
8 -10.7818 2.00000
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12 -9.4015 2.00000
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14 -9.2014 2.00000
15 -9.1181 2.00000
16 -9.1064 2.00000
17 -8.8980 2.00000
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22 -7.9064 2.00000
23 -7.6018 2.00000
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25 -7.0995 2.00000
26 -6.9035 2.00000
27 -6.4678 2.00000
28 -6.3289 2.00000
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53 -2.6288 2.00000
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55 -2.2749 2.00000
56 -2.0704 2.00000
57 -1.8775 2.00000
58 -1.7388 2.00000
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60 -1.6028 2.00000
61 -1.5508 2.00000
62 -1.2764 2.00000
63 -1.1993 2.00000
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68 -0.6014 2.00000
69 -0.5568 2.00000
70 -0.3675 2.00000
71 -0.2157 2.00000
72 -0.0998 2.00003
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k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.4003 2.00000
2 -20.4396 2.00000
3 -20.4097 2.00000
4 -20.2861 2.00000
5 -20.2268 2.00000
6 -19.7669 2.00000
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28 -5.9375 2.00000
29 -5.7158 2.00000
30 -5.6343 2.00000
31 -5.4761 2.00000
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36 -4.7525 2.00000
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63 -1.4699 2.00000
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91 4.1475 -0.00000
92 4.2573 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.049 26.581 0.001 0.000 -0.000 0.001 0.001 -0.000
26.581 37.095 0.001 0.001 -0.000 0.001 0.001 -0.000
0.001 0.001 4.274 -0.000 -0.000 7.969 -0.001 -0.000
0.000 0.001 -0.000 4.274 0.000 -0.001 7.969 0.000
-0.000 -0.000 -0.000 0.000 4.274 -0.000 0.000 7.968
0.001 0.001 7.969 -0.001 -0.000 14.868 -0.001 -0.000
0.001 0.001 -0.001 7.969 0.000 -0.001 14.868 0.000
-0.000 -0.000 -0.000 0.000 7.968 -0.000 0.000 14.867
total augmentation occupancy for first ion, spin component: 1
5.527 -2.062 0.026 0.062 -0.004 -0.009 -0.019 0.001
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0.026 -0.025 2.962 0.005 0.020 -0.663 0.000 -0.008
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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 54.17790 54.17790 54.17790
Ewald 13149.98489-15881.16429 13118.02620 56.50735 45.35777 -99.54824
Hartree 14591.82422-13365.11548 14479.30236 4.13164 17.07253 -10.08370
E(xc) -533.61655 -534.55179 -532.75145 0.24118 0.06022 -0.25318
Local -29537.40562 27413.13446-29379.78965 -51.07554 -53.19977 91.23947
n-local 695.82123 691.74916 686.59244 1.41289 -0.04484 -4.71972
augment -87.60017 -83.22277 -85.96699 -0.65227 -0.33015 1.47089
Kinetic 1668.55059 1698.07003 1654.86958 -12.01030 -9.16056 22.43079
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.7364886 -6.9227781 -5.5396186 -1.4450360 -0.2448136 0.5363167
in kB 2.6455654 -10.5469520 -8.4396886 -2.2015332 -0.3729770 0.8170863
external PRESSURE = -5.4470251 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
-----------------------------------------------------------------------------------------------
-.188E+00 0.919E+02 0.367E+01 0.199E+00 -.921E+02 -.380E+01 0.297E-01 0.206E+00 0.139E+00 0.320E-03 0.175E-02 0.355E-03
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-.407E+02 -.421E+03 0.131E+01 0.704E+02 0.443E+03 -.622E+01 -.297E+02 -.215E+02 0.475E+01 -.290E-02 0.160E-01 -.873E-02
0.656E+01 -.633E+03 0.698E+01 -.444E+01 0.659E+03 -.346E+02 -.214E+01 -.266E+02 0.278E+02 -.319E-01 -.230E-01 -.129E-01
-.257E+02 0.612E+03 0.504E+02 0.496E+02 -.633E+03 -.567E+02 -.238E+02 0.212E+02 0.613E+01 0.150E-02 0.596E-03 0.152E-02
-.271E+02 0.607E+03 -.496E+02 0.509E+02 -.628E+03 0.555E+02 -.238E+02 0.209E+02 -.578E+01 0.492E-02 0.723E-02 -.322E-02
-.267E+02 0.618E+03 0.504E+02 0.503E+02 -.640E+03 -.575E+02 -.235E+02 0.220E+02 0.704E+01 0.361E-02 0.495E-02 -.978E-03
-.257E+02 0.610E+03 -.497E+02 0.496E+02 -.631E+03 0.563E+02 -.239E+02 0.207E+02 -.652E+01 0.479E-02 0.853E-02 -.109E-02
-.216E+02 -.642E+03 0.804E+02 0.169E+02 0.653E+03 -.120E+03 0.490E+01 -.107E+02 0.399E+02 -.364E-01 0.511E-02 -.667E-02
0.636E+02 -.222E+03 -.371E+02 -.656E+02 0.219E+03 0.389E+02 0.182E+01 0.270E+01 -.162E+01 -.318E-02 0.548E-02 -.141E-02
0.427E+02 0.105E+03 -.303E+02 -.482E+02 -.106E+03 0.350E+02 0.543E+01 0.672E+00 -.465E+01 0.137E-03 0.800E-03 0.741E-04
0.422E+02 0.104E+03 0.297E+02 -.476E+02 -.105E+03 -.344E+02 0.539E+01 0.685E+00 0.461E+01 0.114E-03 0.102E-02 0.419E-04
0.422E+02 0.106E+03 -.317E+02 -.476E+02 -.106E+03 0.365E+02 0.537E+01 0.618E+00 -.477E+01 0.195E-03 0.940E-03 0.140E-04
0.430E+02 0.106E+03 0.308E+02 -.485E+02 -.107E+03 -.356E+02 0.543E+01 0.807E+00 0.471E+01 0.121E-03 0.949E-03 -.108E-04
0.451E+02 -.909E+02 -.686E+02 -.496E+02 0.904E+02 0.752E+02 0.459E+01 0.584E+00 -.665E+01 0.328E-03 0.117E-02 -.123E-02
-.604E+02 -.134E+03 -.444E+02 0.664E+02 0.137E+03 0.490E+02 -.597E+01 -.316E+01 -.469E+01 0.189E-02 0.282E-02 0.165E-02
0.555E+02 -.639E+02 -.535E+02 -.613E+02 0.643E+02 0.588E+02 0.582E+01 -.330E+00 -.531E+01 -.326E-04 0.609E-03 -.292E-03
-----------------------------------------------------------------------------------------------
0.963E+02 -.228E+02 -.547E+02 0.355E-13 -.583E-12 -.284E-13 -.962E+02 0.227E+02 0.547E+02 -.633E-01 0.565E-01 -.337E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.29864 6.24844 1.96545 0.040819 0.013105 0.007180
1.33921 8.21707 0.65563 0.021089 -0.029255 0.028705
3.20769 6.27258 3.37621 0.013819 -0.019036 -0.015205
3.26427 8.23202 4.71674 -0.044141 0.005289 -0.065198
1.31501 14.18685 1.59521 -0.011725 0.003130 -0.104710
2.45587 14.30702 4.04166 -0.019990 -0.015562 -0.020341
1.40068 12.01769 0.68781 0.027995 -0.043531 0.068628
3.29124 12.15566 4.73564 -0.097248 0.016014 -0.100298
1.37065 10.12390 2.05756 -0.017592 -0.016769 0.027336
1.27214 4.25171 0.64635 0.060790 0.041340 0.049820
3.31817 10.19052 3.37072 -0.041106 0.018516 -0.022236
3.18778 4.26768 4.68638 0.054838 0.029861 -0.015735
5.13099 6.22367 1.98665 -0.027149 -0.043452 0.034675
5.17688 8.15815 0.65290 -0.047153 0.008212 0.007392
7.05317 6.25816 3.37045 0.006992 -0.019358 -0.024739
7.08350 8.20722 4.71089 0.010157 0.032630 -0.021686
0.13615 14.10600 3.58635 -0.059628 -0.168545 -0.020159
5.24154 12.08336 0.64895 -0.037738 0.061172 0.042975
7.17746 12.12085 4.71249 -0.028145 -0.063415 -0.039723
5.20976 10.10758 1.95905 -0.030662 0.015130 0.046625
5.10529 4.23999 0.64778 0.027331 0.033110 0.055301
7.09241 10.15960 3.37697 -0.019441 -0.004852 -0.019746
7.02099 4.26216 4.68285 0.029747 -0.035512 0.007058
5.31902 13.33641 1.77809 0.064487 0.029781 -0.163845
6.74067 15.37861 3.84553 -0.053554 0.024463 0.171732
1.34358 2.94662 1.72459 0.035405 0.064470 -0.103884
3.25865 2.96892 3.60199 0.057276 0.068636 0.089864
5.16850 2.91013 1.69527 0.089792 0.075204 -0.055973
7.08514 2.95010 3.61159 0.073623 0.074536 0.064679
3.72001 16.10815 1.72961 0.192553 0.174380 -0.012476
2.88798 15.22080 2.29300 -0.172608 -0.192411 0.191038
0.57393 2.88308 2.36377 -0.043153 -0.045631 0.083052
2.48778 2.90285 2.96274 -0.025345 -0.041088 -0.078662
4.41091 2.85486 2.34867 -0.060264 -0.020578 0.065739
6.32088 2.86895 2.97003 -0.054667 -0.017854 -0.069049
6.19977 15.28275 4.65448 0.118446 0.083212 -0.043986
4.41973 16.47035 2.30932 -0.024872 -0.113959 -0.029153
4.58263 13.35501 2.42623 -0.008981 0.018617 -0.014994
-----------------------------------------------------------------------------------
total drift: 0.002199 -0.016377 -0.020799
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -207.9344505146 eV
energy without entropy= -207.9364801346 energy(sigma->0) = -207.93512705
d Force = 0.2718196E-02[-0.494E-03, 0.593E-02] d Energy = 0.2543991E-02 0.174E-03
d Force =-0.8621666E+01[-0.858E+01,-0.866E+01] d Ewald =-0.8621479E+01-0.187E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.4453547E-03 (-0.1588157E+00)
number of electron 143.9999973 magnetization
augmentation part -0.5719424 magnetization
free energy = -0.207934900552E+03 energy without entropy= -0.207936926528E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 2) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.4340810E-02 (-0.4769381E-02)
number of electron 143.9999973 magnetization
augmentation part -0.5737804 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8300
0.8300
free energy = -0.207939241362E+03 energy without entropy= -0.207941267769E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 3) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) : 0.1202960E-03 (-0.7009517E-04)
number of electron 143.9999973 magnetization
augmentation part -0.5734712 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4829
1.0803 1.8856
free energy = -0.207939121066E+03 energy without entropy= -0.207941147521E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 4) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.3503552E-04 (-0.5614384E-04)
number of electron 143.9999973 magnetization
augmentation part -0.5733215 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3242
2.1426 1.0182 0.8119
free energy = -0.207939086031E+03 energy without entropy= -0.207941112389E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 5) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.2634440E-04 (-0.2337533E-04)
number of electron 143.9999973 magnetization
augmentation part -0.5731034 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3416
2.3505 0.9026 1.0568 1.0568
free energy = -0.207939112375E+03 energy without entropy= -0.207941138759E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 6) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.6460577E-06 (-0.6047209E-05)
number of electron 143.9999973 magnetization
augmentation part -0.5731034 magnetization
free energy = -0.207939113021E+03 energy without entropy= -0.207941139443E+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 -88.6329 2 -88.6697 3 -88.6504 4 -88.6878 5 -88.3502
6 -88.4294 7 -88.5467 8 -88.6430 9 -88.5682 10 -89.0326
11 -88.6967 12 -89.0255 13 -88.6256 14 -88.6208 15 -88.6458
16 -88.6608 17 -89.1257 18 -89.1315 19 -88.5628 20 -88.5642
21 -89.0345 22 -88.6597 23 -89.0430 24 -75.9811 25 -75.9941
26 -75.8837 27 -75.8614 28 -75.8571 29 -75.8972 30 -76.8946
31 -32.9322 32 -39.2270 33 -39.1876 34 -39.2096 35 -39.2644
36 -40.1260 37 -40.5757 38 -40.0315
E-fermi : 0.5652 XC(G=0): -5.5964 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3663 2.00000
2 -20.6032 2.00000
3 -20.2974 2.00000
4 -20.2251 2.00000
5 -20.0788 2.00000
6 -20.0756 2.00000
7 -19.5869 2.00000
8 -11.2361 2.00000
9 -10.7766 2.00000
10 -10.2878 2.00000
11 -9.7023 2.00000
12 -9.3626 2.00000
13 -9.2210 2.00000
14 -9.1823 2.00000
15 -8.9519 2.00000
16 -8.8119 2.00000
17 -8.6985 2.00000
18 -8.4862 2.00000
19 -8.1631 2.00000
20 -8.0290 2.00000
21 -8.0166 2.00000
22 -7.8238 2.00000
23 -7.5378 2.00000
24 -7.1809 2.00000
25 -7.0263 2.00000
26 -6.7647 2.00000
27 -6.4933 2.00000
28 -6.2862 2.00000
29 -6.2395 2.00000
30 -5.8926 2.00000
31 -5.6443 2.00000
32 -5.6037 2.00000
33 -5.3422 2.00000
34 -5.2409 2.00000
35 -5.0474 2.00000
36 -4.6883 2.00000
37 -4.6253 2.00000
38 -4.4679 2.00000
39 -4.4039 2.00000
40 -4.0340 2.00000
41 -3.9137 2.00000
42 -3.8997 2.00000
43 -3.8586 2.00000
44 -3.6751 2.00000
45 -3.5920 2.00000
46 -3.5653 2.00000
47 -3.4863 2.00000
48 -3.4607 2.00000
49 -3.3772 2.00000
50 -3.1635 2.00000
51 -2.9635 2.00000
52 -2.9424 2.00000
53 -2.8686 2.00000
54 -2.6078 2.00000
55 -2.4785 2.00000
56 -2.4215 2.00000
57 -2.2230 2.00000
58 -2.0873 2.00000
59 -2.0371 2.00000
60 -1.9636 2.00000
61 -1.6467 2.00000
62 -1.5529 2.00000
63 -1.4374 2.00000
64 -1.3705 2.00000
65 -1.2151 2.00000
66 -1.1317 2.00000
67 -0.8398 2.00000
68 -0.5565 2.00000
69 -0.4493 2.00000
70 -0.2953 2.00000
71 0.0327 2.00109
72 0.3974 1.99866
73 1.4174 -0.00000
74 1.4724 -0.00000
75 1.6107 -0.00000
76 1.6693 -0.00000
77 1.8612 -0.00000
78 1.8869 -0.00000
79 1.9962 -0.00000
80 2.0507 -0.00000
81 2.2199 -0.00000
82 2.4376 -0.00000
83 2.6631 -0.00000
84 2.8044 -0.00000
85 2.9849 -0.00000
86 3.2227 -0.00000
87 3.2610 -0.00000
88 3.3548 -0.00000
89 3.3722 -0.00000
90 3.4381 -0.00000
91 3.5957 -0.00000
92 3.6417 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.3661 2.00000
2 -20.4611 2.00000
3 -20.4323 2.00000
4 -20.2970 2.00000
5 -20.2251 2.00000
6 -19.7376 2.00000
7 -19.7123 2.00000
8 -10.8747 2.00000
9 -10.6574 2.00000
10 -10.4863 2.00000
11 -10.0246 2.00000
12 -9.8904 2.00000
13 -9.4962 2.00000
14 -9.3107 2.00000
15 -9.0318 2.00000
16 -8.6166 2.00000
17 -8.3900 2.00000
18 -8.2747 2.00000
19 -8.2361 2.00000
20 -8.0925 2.00000
21 -7.8061 2.00000
22 -7.3907 2.00000
23 -7.3472 2.00000
24 -7.2223 2.00000
25 -7.1093 2.00000
26 -6.6842 2.00000
27 -6.4073 2.00000
28 -6.3893 2.00000
29 -6.3308 2.00000
30 -5.9786 2.00000
31 -5.7955 2.00000
32 -5.4906 2.00000
33 -5.2620 2.00000
34 -5.0738 2.00000
35 -4.6916 2.00000
36 -4.6002 2.00000
37 -4.2794 2.00000
38 -4.2685 2.00000
39 -4.2079 2.00000
40 -4.1044 2.00000
41 -4.0001 2.00000
42 -3.8448 2.00000
43 -3.8072 2.00000
44 -3.7555 2.00000
45 -3.6558 2.00000
46 -3.6072 2.00000
47 -3.5113 2.00000
48 -3.3935 2.00000
49 -3.2518 2.00000
50 -3.2460 2.00000
51 -2.9714 2.00000
52 -2.8694 2.00000
53 -2.7778 2.00000
54 -2.7241 2.00000
55 -2.6136 2.00000
56 -2.5571 2.00000
57 -2.3441 2.00000
58 -2.2044 2.00000
59 -2.0551 2.00000
60 -2.0371 2.00000
61 -2.0107 2.00000
62 -1.8916 2.00000
63 -1.7736 2.00000
64 -1.6082 2.00000
65 -1.4049 2.00000
66 -1.1872 2.00000
67 -1.1633 2.00000
68 -1.1046 2.00000
69 -1.0494 2.00000
70 -0.7216 2.00000
71 -0.4578 2.00000
72 -0.3669 2.00000
73 1.4292 -0.00000
74 1.5158 -0.00000
75 1.6685 -0.00000
76 1.8495 -0.00000
77 2.0958 -0.00000
78 2.2633 -0.00000
79 2.3944 -0.00000
80 2.8009 -0.00000
81 2.9304 -0.00000
82 3.0425 -0.00000
83 3.2413 -0.00000
84 3.3717 -0.00000
85 3.4436 -0.00000
86 3.4898 -0.00000
87 3.6139 -0.00000
88 3.6519 -0.00000
89 3.8137 -0.00000
90 3.8621 -0.00000
91 3.9805 -0.00000
92 4.2197 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.3659 2.00000
2 -20.5718 2.00000
3 -20.2887 2.00000
4 -20.2315 2.00000
5 -20.0769 2.00000
6 -20.0737 2.00000
7 -19.6300 2.00000
8 -10.7831 2.00000
9 -10.4104 2.00000
10 -10.0178 2.00000
11 -9.6705 2.00000
12 -9.3918 2.00000
13 -9.3057 2.00000
14 -9.1985 2.00000
15 -9.1182 2.00000
16 -9.1056 2.00000
17 -8.8970 2.00000
18 -8.7768 2.00000
19 -8.4649 2.00000
20 -8.2378 2.00000
21 -8.2123 2.00000
22 -7.9069 2.00000
23 -7.6041 2.00000
24 -7.2190 2.00000
25 -7.0995 2.00000
26 -6.9062 2.00000
27 -6.4673 2.00000
28 -6.3295 2.00000
29 -6.1142 2.00000
30 -5.7762 2.00000
31 -5.7478 2.00000
32 -5.7029 2.00000
33 -5.6436 2.00000
34 -5.3898 2.00000
35 -4.9500 2.00000
36 -4.9084 2.00000
37 -4.6839 2.00000
38 -4.5681 2.00000
39 -4.4492 2.00000
40 -4.4300 2.00000
41 -4.3477 2.00000
42 -4.1473 2.00000
43 -3.9475 2.00000
44 -3.7444 2.00000
45 -3.6809 2.00000
46 -3.5424 2.00000
47 -3.4104 2.00000
48 -3.3719 2.00000
49 -3.2759 2.00000
50 -3.0796 2.00000
51 -2.7890 2.00000
52 -2.6703 2.00000
53 -2.6304 2.00000
54 -2.4581 2.00000
55 -2.2764 2.00000
56 -2.0694 2.00000
57 -1.8786 2.00000
58 -1.7403 2.00000
59 -1.6484 2.00000
60 -1.6029 2.00000
61 -1.5508 2.00000
62 -1.2769 2.00000
63 -1.1999 2.00000
64 -1.0674 2.00000
65 -0.9499 2.00000
66 -0.7788 2.00000
67 -0.6700 2.00000
68 -0.6017 2.00000
69 -0.5600 2.00000
70 -0.3694 2.00000
71 -0.2130 2.00000
72 -0.1034 2.00002
73 1.5833 -0.00000
74 1.6627 -0.00000
75 2.0676 -0.00000
76 2.2058 -0.00000
77 2.3209 -0.00000
78 2.3915 -0.00000
79 2.4605 -0.00000
80 2.5167 -0.00000
81 2.6054 -0.00000
82 2.7441 -0.00000
83 2.7923 -0.00000
84 2.9749 -0.00000
85 3.2062 -0.00000
86 3.3088 -0.00000
87 3.3971 -0.00000
88 3.4326 -0.00000
89 3.5320 -0.00000
90 3.8038 -0.00000
91 3.9014 -0.00000
92 3.9466 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.3656 2.00000
2 -20.4374 2.00000
3 -20.4077 2.00000
4 -20.2882 2.00000
5 -20.2314 2.00000
6 -19.7653 2.00000
7 -19.7401 2.00000
8 -10.4719 2.00000
9 -10.2340 2.00000
10 -10.1206 2.00000
11 -9.7531 2.00000
12 -9.7048 2.00000
13 -9.4431 2.00000
14 -9.3198 2.00000
15 -9.1371 2.00000
16 -8.9508 2.00000
17 -8.9014 2.00000
18 -8.8789 2.00000
19 -8.8150 2.00000
20 -8.3288 2.00000
21 -8.3045 2.00000
22 -8.1359 2.00000
23 -7.6282 2.00000
24 -7.1440 2.00000
25 -7.1170 2.00000
26 -6.5792 2.00000
27 -6.3108 2.00000
28 -5.9384 2.00000
29 -5.7160 2.00000
30 -5.6326 2.00000
31 -5.4725 2.00000
32 -5.3306 2.00000
33 -5.3050 2.00000
34 -5.0996 2.00000
35 -4.9220 2.00000
36 -4.7512 2.00000
37 -4.5865 2.00000
38 -4.4701 2.00000
39 -4.3140 2.00000
40 -4.2516 2.00000
41 -4.0638 2.00000
42 -4.0510 2.00000
43 -4.0116 2.00000
44 -3.9667 2.00000
45 -3.7620 2.00000
46 -3.6912 2.00000
47 -3.4022 2.00000
48 -3.3210 2.00000
49 -3.2864 2.00000
50 -3.1471 2.00000
51 -3.0669 2.00000
52 -3.0173 2.00000
53 -2.8948 2.00000
54 -2.7095 2.00000
55 -2.6770 2.00000
56 -2.5125 2.00000
57 -2.3208 2.00000
58 -2.1423 2.00000
59 -2.0580 2.00000
60 -1.9327 2.00000
61 -1.7277 2.00000
62 -1.5031 2.00000
63 -1.4695 2.00000
64 -1.3609 2.00000
65 -1.2531 2.00000
66 -1.0407 2.00000
67 -0.9633 2.00000
68 -0.8574 2.00000
69 -0.6116 2.00000
70 -0.4930 2.00000
71 -0.3404 2.00000
72 -0.0563 2.00010
73 1.7817 -0.00000
74 2.0687 -0.00000
75 2.4374 -0.00000
76 2.5473 -0.00000
77 2.5829 -0.00000
78 2.7117 -0.00000
79 2.8062 -0.00000
80 2.8922 -0.00000
81 3.0302 -0.00000
82 3.0841 -0.00000
83 3.2847 -0.00000
84 3.4250 -0.00000
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88 3.9316 -0.00000
89 3.9937 -0.00000
90 4.0926 -0.00000
91 4.1464 -0.00000
92 4.2579 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.050 26.581 0.001 0.000 -0.000 0.001 0.001 -0.000
26.581 37.095 0.001 0.001 -0.000 0.001 0.001 -0.000
0.001 0.001 4.274 -0.000 -0.000 7.969 -0.001 -0.000
0.000 0.001 -0.000 4.274 0.000 -0.001 7.969 0.000
-0.000 -0.000 -0.000 0.000 4.274 -0.000 0.000 7.969
0.001 0.001 7.969 -0.001 -0.000 14.868 -0.001 -0.000
0.001 0.001 -0.001 7.969 0.000 -0.001 14.868 0.000
-0.000 -0.000 -0.000 0.000 7.969 -0.000 0.000 14.868
total augmentation occupancy for first ion, spin component: 1
5.533 -2.066 0.028 0.062 -0.003 -0.009 -0.020 0.001
-2.066 0.885 -0.026 -0.051 0.002 0.007 0.013 -0.000
0.028 -0.026 2.964 0.004 0.020 -0.664 0.001 -0.008
0.062 -0.051 0.004 2.884 -0.007 0.001 -0.645 0.002
-0.003 0.002 0.020 -0.007 2.896 -0.008 0.002 -0.641
-0.009 0.007 -0.664 0.001 -0.008 0.157 -0.001 0.002
-0.020 0.013 0.001 -0.645 0.002 -0.001 0.152 -0.001
0.001 -0.000 -0.008 0.002 -0.641 0.002 -0.001 0.151
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 54.17790 54.17790 54.17790
Ewald 13155.41434-15889.07885 13127.08587 55.67028 45.82661 -98.49416
Hartree 14598.03350-13372.54142 14487.02579 4.03992 17.26330 -9.83026
E(xc) -533.61342 -534.55350 -532.74122 0.23591 0.06069 -0.25135
Local -29549.49893 27428.30336-29396.23395 -50.44141 -53.74912 90.13117
n-local 695.87207 691.92269 686.72420 1.43828 -0.02018 -4.68746
augment -87.58874 -83.22339 -85.99998 -0.64001 -0.33447 1.45884
Kinetic 1668.74251 1698.17183 1654.42392 -11.75206 -9.21424 22.22021
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.5392255 -6.8213689 -5.5374787 -1.4490920 -0.1674148 0.5469870
in kB 2.3450322 -10.3924536 -8.4364285 -2.2077126 -0.2550589 0.8333426
external PRESSURE = -5.4946166 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
-----------------------------------------------------------------------------------------------
-.144E+00 0.920E+02 0.368E+01 0.158E+00 -.922E+02 -.381E+01 0.176E-01 0.194E+00 0.137E+00 0.650E-03 0.808E-03 0.206E-03
-.486E+00 0.873E+01 -.456E+00 0.494E+00 -.879E+01 0.241E+00 0.303E-02 0.308E-01 0.216E+00 0.637E-03 -.188E-03 0.680E-03
0.536E+00 0.894E+02 -.368E+01 -.506E+00 -.899E+02 0.375E+01 -.225E-01 0.493E+00 -.736E-01 -.598E-04 0.114E-03 -.162E-03
0.128E+01 0.805E+01 0.218E+01 -.114E+01 -.807E+01 -.164E+01 -.179E+00 0.243E-01 -.599E+00 -.586E-03 -.651E-03 0.222E-03
0.263E+02 -.312E+03 0.356E+02 -.254E+02 0.314E+03 -.338E+02 -.888E+00 -.194E+01 -.190E+01 -.178E-02 0.756E-03 0.518E-03
-.130E+02 -.322E+03 -.413E+02 0.119E+02 0.324E+03 0.396E+02 0.114E+01 -.248E+01 0.172E+01 -.215E-02 -.353E-03 -.382E-03
-.979E+00 -.168E+03 -.795E+01 0.104E+01 0.168E+03 0.700E+01 -.332E-01 0.759E-02 0.102E+01 -.429E-03 -.924E-03 -.676E-03
-.148E+01 -.183E+03 0.126E+02 0.138E+01 0.182E+03 -.104E+02 0.132E-01 0.597E+00 -.223E+01 -.870E-03 -.203E-02 0.306E-03
-.106E+01 -.763E+02 -.114E+01 0.104E+01 0.770E+02 0.902E+00 0.548E-02 -.680E+00 0.255E+00 -.280E-03 -.124E-02 0.608E-03
0.250E+01 0.187E+03 0.500E+02 -.253E+01 -.186E+03 -.518E+02 0.801E-01 -.130E+01 0.179E+01 0.265E-03 0.167E-02 -.366E-03
0.175E+01 -.819E+02 -.360E+01 -.197E+01 0.814E+02 0.305E+01 0.181E+00 0.488E+00 0.527E+00 -.960E-03 -.615E-03 0.757E-04
0.231E+01 0.185E+03 -.502E+02 -.239E+01 -.184E+03 0.519E+02 0.122E+00 -.120E+01 -.173E+01 0.423E-03 0.204E-02 0.113E-03
0.451E+00 0.946E+02 0.262E+01 -.442E+00 -.947E+02 -.285E+01 -.271E-01 0.656E-01 0.264E+00 -.533E-03 -.152E-03 0.191E-03
0.390E+00 0.143E+02 -.788E+00 -.373E+00 -.141E+02 0.433E+00 -.531E-01 -.160E+00 0.352E+00 -.718E-03 -.679E-03 0.237E-03
-.293E+00 0.910E+02 -.338E+01 0.286E+00 -.914E+02 0.348E+01 0.176E-01 0.406E+00 -.119E+00 0.322E-03 0.184E-04 0.101E-03
-.150E+01 0.103E+02 0.159E+01 0.131E+01 -.101E+02 -.122E+01 0.193E+00 -.179E+00 -.384E+00 0.815E-03 -.114E-03 -.635E-03
-.396E+02 -.255E+03 0.613E+01 0.421E+02 0.253E+03 -.662E+01 -.260E+01 0.173E+01 0.478E+00 -.243E-02 0.147E-02 -.361E-04
0.295E+01 -.126E+03 0.577E+02 -.347E+01 0.125E+03 -.579E+02 0.516E+00 0.159E+01 0.261E+00 -.242E-04 -.155E-02 -.105E-02
-.300E+00 -.172E+03 0.482E+01 0.846E+00 0.173E+03 -.392E+01 -.602E+00 -.482E+00 -.927E+00 0.105E-02 -.577E-03 -.952E-03
0.110E+01 -.653E+02 -.301E+00 -.101E+01 0.660E+02 0.568E-01 -.117E+00 -.682E+00 0.292E+00 -.204E-03 -.655E-03 -.658E-04
0.188E+01 0.187E+03 0.487E+02 -.199E+01 -.185E+03 -.504E+02 0.143E+00 -.126E+01 0.170E+01 0.418E-04 0.146E-02 -.694E-04
-.164E+01 -.781E+02 -.315E+01 0.185E+01 0.777E+02 0.267E+01 -.252E+00 0.389E+00 0.466E+00 0.133E-02 -.151E-03 0.262E-03
0.213E+01 0.186E+03 -.495E+02 -.220E+01 -.184E+03 0.513E+02 0.995E-01 -.139E+01 -.172E+01 0.117E-03 0.122E-02 -.320E-03
-.406E+02 -.422E+03 0.161E+01 0.704E+02 0.443E+03 -.662E+01 -.297E+02 -.215E+02 0.483E+01 0.125E-02 0.822E-02 -.161E-01
0.720E+01 -.632E+03 0.744E+01 -.577E+01 0.659E+03 -.355E+02 -.141E+01 -.262E+02 0.282E+02 -.279E-01 -.169E-01 -.836E-03
-.257E+02 0.613E+03 0.503E+02 0.494E+02 -.634E+03 -.565E+02 -.238E+02 0.212E+02 0.615E+01 0.384E-02 0.249E-02 -.568E-02
-.269E+02 0.608E+03 -.494E+02 0.507E+02 -.628E+03 0.552E+02 -.237E+02 0.209E+02 -.577E+01 0.719E-02 0.750E-02 0.358E-02
-.266E+02 0.619E+03 0.502E+02 0.501E+02 -.641E+03 -.572E+02 -.235E+02 0.220E+02 0.701E+01 0.708E-02 0.655E-02 -.560E-02
-.256E+02 0.610E+03 -.495E+02 0.495E+02 -.631E+03 0.560E+02 -.238E+02 0.207E+02 -.647E+01 0.679E-02 0.834E-02 0.410E-02
-.210E+02 -.643E+03 0.801E+02 0.160E+02 0.654E+03 -.120E+03 0.513E+01 -.108E+02 0.398E+02 -.109E-01 0.109E-01 -.489E-02
0.631E+02 -.222E+03 -.371E+02 -.650E+02 0.220E+03 0.389E+02 0.184E+01 0.274E+01 -.164E+01 -.369E-02 0.375E-03 0.840E-04
0.426E+02 0.105E+03 -.302E+02 -.480E+02 -.106E+03 0.349E+02 0.540E+01 0.667E+00 -.463E+01 -.450E-03 0.407E-03 0.352E-03
0.421E+02 0.105E+03 0.296E+02 -.475E+02 -.105E+03 -.342E+02 0.537E+01 0.685E+00 0.458E+01 -.356E-03 0.570E-03 -.320E-03
0.420E+02 0.106E+03 -.315E+02 -.473E+02 -.106E+03 0.362E+02 0.532E+01 0.612E+00 -.473E+01 -.194E-03 0.591E-03 0.245E-03
0.429E+02 0.106E+03 0.307E+02 -.484E+02 -.107E+03 -.354E+02 0.541E+01 0.812E+00 0.468E+01 -.119E-03 0.592E-03 -.139E-03
0.439E+02 -.914E+02 -.695E+02 -.483E+02 0.910E+02 0.763E+02 0.448E+01 0.540E+00 -.676E+01 0.128E-02 0.819E-04 -.267E-02
-.607E+02 -.133E+03 -.442E+02 0.666E+02 0.136E+03 0.488E+02 -.598E+01 -.310E+01 -.466E+01 0.874E-03 0.102E-02 0.367E-03
0.556E+02 -.642E+02 -.536E+02 -.614E+02 0.646E+02 0.589E+02 0.583E+01 -.351E+00 -.534E+01 -.874E-03 -.159E-03 0.373E-03
-----------------------------------------------------------------------------------------------
0.954E+02 -.232E+02 -.551E+02 0.711E-13 0.156E-12 -.497E-13 -.954E+02 0.232E+02 0.551E+02 -.215E-01 0.302E-01 -.283E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.30138 6.24916 1.96671 0.032300 0.002941 0.004463
1.34074 8.21712 0.65766 0.011364 -0.032504 0.001166
3.21012 6.27292 3.37606 0.006979 -0.014498 -0.005750
3.26469 8.23160 4.71746 -0.037128 0.011592 -0.064237
1.31373 14.18775 1.59447 -0.032545 -0.000053 -0.101700
2.45344 14.30662 4.04198 -0.025203 -0.020386 -0.013666
1.39801 12.01924 0.68817 0.028837 -0.068681 0.077408
3.28748 12.15456 4.73572 -0.088949 0.025187 -0.102401
1.37039 10.12338 2.05768 -0.014844 0.001259 0.019348
1.27450 4.25242 0.64722 0.053415 0.050878 0.028697
3.31693 10.19085 3.37116 -0.040418 0.005150 -0.018343
3.18998 4.26890 4.68578 0.048301 0.035180 0.008285
5.13243 6.22353 1.98734 -0.018935 -0.035772 0.029446
5.17690 8.15873 0.65444 -0.036882 0.018326 -0.002890
7.05513 6.25766 3.37018 0.011734 -0.011871 -0.019453
7.08482 8.20663 4.71118 -0.000073 0.026130 -0.008080
0.13415 14.10214 3.58480 -0.077776 -0.156648 -0.019429
5.23805 12.08442 0.64748 -0.007266 0.058867 0.025048
7.17733 12.11696 4.71058 -0.055913 -0.051030 -0.021839
5.20843 10.11032 1.95950 -0.025977 0.001225 0.048149
5.10686 4.24082 0.64853 0.029803 0.046704 0.031511
7.09299 10.15713 3.37587 -0.031153 -0.004677 -0.015843
7.02289 4.26322 4.68304 0.031832 -0.019540 0.029662
5.31885 13.33981 1.77352 0.090234 0.027760 -0.189895
6.73098 15.36925 3.84436 -0.001888 0.029137 0.135769
1.34477 2.94622 1.72326 0.003779 0.053764 -0.056108
3.26083 2.97008 3.60245 0.022030 0.051579 0.040823
5.17047 2.91084 1.69426 0.029916 0.053228 0.014026
7.08706 2.95180 3.61229 0.035990 0.046941 0.017117
3.71572 16.11076 1.72860 0.151397 0.096299 0.067454
2.88304 15.22107 2.29516 -0.071182 -0.092218 0.126882
0.57440 2.88296 2.36370 -0.007275 -0.041702 0.053997
2.48860 2.90364 2.96293 0.008616 -0.040519 -0.053769
4.41130 2.85578 2.34918 -0.003965 -0.018088 0.020071
6.32144 2.86942 2.97042 -0.016336 -0.012167 -0.040421
6.20617 15.27928 4.66341 0.086080 0.079238 -0.010162
4.42007 16.46763 2.30745 -0.055746 -0.123953 -0.045561
4.58362 13.36089 2.42160 -0.033154 0.022924 0.010223
-----------------------------------------------------------------------------------
total drift: 0.001860 0.003402 -0.004426
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -207.9391130212 eV
energy without entropy= -207.9411394432 energy(sigma->0) = -207.93978850
d Force = 0.4759709E-02[ 0.376E-02, 0.576E-02] d Energy = 0.4662507E-02 0.972E-04
d Force =-0.6574506E+01[-0.655E+01,-0.660E+01] d Ewald =-0.6574533E+01 0.266E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.004663 1 .order -0.004760 -0.005757 -0.003762
(g-gl).g = 0.264E-01 g.g = 0.244E-01 gl.gl = 0.346E-01
g(Force) = 0.244E-01 g(Stress)= 0.000E+00 ortho =-0.171E-02
gamma = 0.76460
trial = 0.24922
opt step = 0.71903 (harmonic = 0.71903) maximal distance =0.02578971
next E = -207.942756 (d E = -0.00831)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1125387E-01 (-0.5651086E+00)
number of electron 143.9999948 magnetization
augmentation part -0.5737073 magnetization
free energy = -0.207927858506E+03 energy without entropy= -0.207929879094E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 2) ---------------------------------------
eigenvalue-minimisations : 820
total energy-change (2. order) :-0.1533185E-01 (-0.1686209E-01)
number of electron 143.9999948 magnetization
augmentation part -0.5772356 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8204
0.8204
free energy = -0.207943190357E+03 energy without entropy= -0.207945211623E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 3) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) : 0.4588548E-03 (-0.2365455E-03)
number of electron 143.9999948 magnetization
augmentation part -0.5765223 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5097
1.0666 1.9528
free energy = -0.207942731502E+03 energy without entropy= -0.207944753070E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 4) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1647998E-03 (-0.2043253E-03)
number of electron 143.9999948 magnetization
augmentation part -0.5768806 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3254
2.1446 1.0152 0.8164
free energy = -0.207942566703E+03 energy without entropy= -0.207944588236E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 5) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.8096672E-04 (-0.8302629E-04)
number of electron 143.9999948 magnetization
augmentation part -0.5764822 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3120
2.3184 0.8935 1.0180 1.0180
free energy = -0.207942647669E+03 energy without entropy= -0.207944669163E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 6) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.1649360E-05 (-0.1691015E-04)
number of electron 143.9999948 magnetization
augmentation part -0.5762388 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2509
2.3917 0.9156 0.9156 1.0158 1.0158
free energy = -0.207942649319E+03 energy without entropy= -0.207944670900E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 7) ---------------------------------------
eigenvalue-minimisations : 580
total energy-change (2. order) :-0.5189495E-05 (-0.2252723E-05)
number of electron 143.9999948 magnetization
augmentation part -0.5762388 magnetization
free energy = -0.207942654508E+03 energy without entropy= -0.207944676197E+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 -88.6345 2 -88.6707 3 -88.6507 4 -88.6882 5 -88.3545
6 -88.4364 7 -88.5497 8 -88.6445 9 -88.5695 10 -89.0325
11 -88.6985 12 -89.0253 13 -88.6270 14 -88.6228 15 -88.6444
16 -88.6614 17 -89.1229 18 -89.1337 19 -88.5562 20 -88.5676
21 -89.0323 22 -88.6574 23 -89.0392 24 -75.9843 25 -75.9889
26 -75.8896 27 -75.8751 28 -75.8631 29 -75.9036 30 -76.8568
31 -32.9259 32 -39.2078 33 -39.1772 34 -39.1756 35 -39.2470
36 -40.1230 37 -40.5186 38 -40.0532
E-fermi : 0.5651 XC(G=0): -5.5942 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3006 2.00000
2 -20.6003 2.00000
3 -20.3002 2.00000
4 -20.2289 2.00000
5 -20.0805 2.00000
6 -20.0712 2.00000
7 -19.5880 2.00000
8 -11.2396 2.00000
9 -10.7813 2.00000
10 -10.2863 2.00000
11 -9.6855 2.00000
12 -9.3282 2.00000
13 -9.2214 2.00000
14 -9.1820 2.00000
15 -8.9512 2.00000
16 -8.8166 2.00000
17 -8.6955 2.00000
18 -8.4816 2.00000
19 -8.1675 2.00000
20 -8.0228 2.00000
21 -8.0165 2.00000
22 -7.8256 2.00000
23 -7.5411 2.00000
24 -7.1821 2.00000
25 -7.0264 2.00000
26 -6.7689 2.00000
27 -6.4943 2.00000
28 -6.2907 2.00000
29 -6.2403 2.00000
30 -5.8947 2.00000
31 -5.6449 2.00000
32 -5.5999 2.00000
33 -5.3387 2.00000
34 -5.2372 2.00000
35 -5.0554 2.00000
36 -4.6805 2.00000
37 -4.5939 2.00000
38 -4.4739 2.00000
39 -4.3992 2.00000
40 -4.0274 2.00000
41 -3.9199 2.00000
42 -3.9061 2.00000
43 -3.8553 2.00000
44 -3.6861 2.00000
45 -3.5974 2.00000
46 -3.5746 2.00000
47 -3.4933 2.00000
48 -3.4669 2.00000
49 -3.3755 2.00000
50 -3.1644 2.00000
51 -2.9633 2.00000
52 -2.9473 2.00000
53 -2.8755 2.00000
54 -2.6124 2.00000
55 -2.4831 2.00000
56 -2.4258 2.00000
57 -2.2262 2.00000
58 -2.0917 2.00000
59 -2.0363 2.00000
60 -1.9540 2.00000
61 -1.6532 2.00000
62 -1.5566 2.00000
63 -1.4412 2.00000
64 -1.3745 2.00000
65 -1.2159 2.00000
66 -1.1362 2.00000
67 -0.8410 2.00000
68 -0.5625 2.00000
69 -0.4534 2.00000
70 -0.2932 2.00000
71 0.0323 2.00108
72 0.3973 1.99872
73 1.4159 -0.00000
74 1.4724 -0.00000
75 1.6114 -0.00000
76 1.6583 -0.00000
77 1.8573 -0.00000
78 1.8781 -0.00000
79 1.9938 -0.00000
80 2.0491 -0.00000
81 2.2165 -0.00000
82 2.4356 -0.00000
83 2.6663 -0.00000
84 2.8093 -0.00000
85 2.9859 -0.00000
86 3.2247 -0.00000
87 3.2601 -0.00000
88 3.3534 -0.00000
89 3.3701 -0.00000
90 3.4360 -0.00000
91 3.5994 -0.00000
92 3.6409 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.3004 2.00000
2 -20.4585 2.00000
3 -20.4299 2.00000
4 -20.2999 2.00000
5 -20.2288 2.00000
6 -19.7358 2.00000
7 -19.7146 2.00000
8 -10.8816 2.00000
9 -10.6572 2.00000
10 -10.4900 2.00000
11 -10.0262 2.00000
12 -9.8855 2.00000
13 -9.4526 2.00000
14 -9.3087 2.00000
15 -9.0249 2.00000
16 -8.6198 2.00000
17 -8.3880 2.00000
18 -8.2710 2.00000
19 -8.2315 2.00000
20 -8.0929 2.00000
21 -7.8061 2.00000
22 -7.3948 2.00000
23 -7.3475 2.00000
24 -7.2262 2.00000
25 -7.1093 2.00000
26 -6.6882 2.00000
27 -6.4081 2.00000
28 -6.3920 2.00000
29 -6.3357 2.00000
30 -5.9803 2.00000
31 -5.7926 2.00000
32 -5.4843 2.00000
33 -5.2640 2.00000
34 -5.0680 2.00000
35 -4.6960 2.00000
36 -4.5628 2.00000
37 -4.2856 2.00000
38 -4.2772 2.00000
39 -4.2104 2.00000
40 -4.0980 2.00000
41 -4.0082 2.00000
42 -3.8496 2.00000
43 -3.8146 2.00000
44 -3.7607 2.00000
45 -3.6575 2.00000
46 -3.6059 2.00000
47 -3.5132 2.00000
48 -3.3975 2.00000
49 -3.2552 2.00000
50 -3.2515 2.00000
51 -2.9779 2.00000
52 -2.8721 2.00000
53 -2.7736 2.00000
54 -2.7236 2.00000
55 -2.6154 2.00000
56 -2.5626 2.00000
57 -2.3472 2.00000
58 -2.2121 2.00000
59 -2.0547 2.00000
60 -2.0359 2.00000
61 -2.0106 2.00000
62 -1.8936 2.00000
63 -1.7768 2.00000
64 -1.6030 2.00000
65 -1.4067 2.00000
66 -1.1901 2.00000
67 -1.1679 2.00000
68 -1.1093 2.00000
69 -1.0518 2.00000
70 -0.7224 2.00000
71 -0.4683 2.00000
72 -0.3715 2.00000
73 1.4240 -0.00000
74 1.5124 -0.00000
75 1.6680 -0.00000
76 1.8433 -0.00000
77 2.0962 -0.00000
78 2.2609 -0.00000
79 2.3953 -0.00000
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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
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2 -20.4346 2.00000
3 -20.4051 2.00000
4 -20.2901 2.00000
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91 4.1434 -0.00000
92 4.2576 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.050 26.582 0.001 0.000 -0.000 0.001 0.001 -0.000
26.582 37.096 0.001 0.001 -0.000 0.002 0.001 -0.000
0.001 0.001 4.274 -0.000 -0.000 7.969 -0.001 -0.000
0.000 0.001 -0.000 4.274 0.000 -0.001 7.969 0.000
-0.000 -0.000 -0.000 0.000 4.274 -0.000 0.000 7.969
0.001 0.002 7.969 -0.001 -0.000 14.868 -0.001 -0.000
0.001 0.001 -0.001 7.969 0.000 -0.001 14.869 0.000
-0.000 -0.000 -0.000 0.000 7.969 -0.000 0.000 14.868
total augmentation occupancy for first ion, spin component: 1
5.544 -2.071 0.031 0.063 -0.002 -0.011 -0.020 0.000
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0.031 -0.028 2.968 0.001 0.021 -0.665 0.001 -0.008
0.063 -0.051 0.001 2.887 -0.005 0.002 -0.646 0.001
-0.002 0.002 0.021 -0.005 2.903 -0.008 0.002 -0.643
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0.000 -0.000 -0.008 0.001 -0.643 0.002 -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 54.17790 54.17790 54.17790
Ewald 13165.61337-15903.94646 13144.03149 54.13708 46.75066 -96.29659
Hartree 14609.75319-13386.62108 14501.64506 3.86249 17.62151 -9.32693
E(xc) -533.60158 -534.55119 -532.71680 0.22593 0.06185 -0.24722
Local -29572.26908 27456.94833-29427.20936 -49.27626 -54.80797 87.87354
n-local 696.01492 692.25766 686.98998 1.48309 -0.01124 -4.62554
augment -87.57207 -83.22810 -86.06364 -0.61817 -0.34285 1.43258
Kinetic 1669.07005 1698.34127 1653.58230 -11.27593 -9.32606 21.77745
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.1866910 -6.6216798 -5.5630667 -1.4617672 -0.0540972 0.5872853
in kB 1.8079408 -10.0882245 -8.4754122 -2.2270233 -0.0824179 0.8947375
external PRESSURE = -5.5852320 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
-----------------------------------------------------------------------------------------------
-.605E-01 0.922E+02 0.370E+01 0.810E-01 -.924E+02 -.383E+01 -.747E-02 0.167E+00 0.130E+00 0.603E-03 0.582E-03 0.243E-03
-.346E+00 0.879E+01 -.298E+00 0.371E+00 -.885E+01 0.902E-01 -.307E-01 0.192E-01 0.163E+00 0.589E-03 0.124E-03 0.711E-03
0.500E+00 0.894E+02 -.375E+01 -.473E+00 -.899E+02 0.381E+01 -.261E-01 0.514E+00 -.516E-01 0.291E-04 -.909E-04 -.182E-03
0.117E+01 0.806E+01 0.224E+01 -.103E+01 -.807E+01 -.168E+01 -.173E+00 0.430E-01 -.624E+00 -.465E-03 -.328E-03 0.223E-03
0.263E+02 -.313E+03 0.357E+02 -.254E+02 0.315E+03 -.339E+02 -.974E+00 -.196E+01 -.196E+01 -.195E-02 -.964E-04 0.502E-03
-.130E+02 -.322E+03 -.413E+02 0.119E+02 0.324E+03 0.395E+02 0.113E+01 -.247E+01 0.179E+01 -.291E-02 -.173E-02 -.360E-03
-.981E+00 -.168E+03 -.822E+01 0.105E+01 0.168E+03 0.722E+01 -.381E-01 -.373E-01 0.110E+01 -.593E-03 -.302E-03 -.869E-03
-.160E+01 -.183E+03 0.127E+02 0.149E+01 0.182E+03 -.106E+02 0.373E-01 0.638E+00 -.225E+01 -.956E-03 -.166E-02 0.245E-03
-.114E+01 -.765E+02 -.972E+00 0.111E+01 0.771E+02 0.758E+00 0.328E-01 -.615E+00 0.219E+00 -.353E-03 -.612E-03 0.703E-03
0.239E+01 0.187E+03 0.500E+02 -.243E+01 -.186E+03 -.517E+02 0.819E-01 -.126E+01 0.175E+01 0.215E-03 0.904E-03 -.479E-03
0.154E+01 -.819E+02 -.360E+01 -.177E+01 0.814E+02 0.305E+01 0.193E+00 0.450E+00 0.537E+00 -.852E-03 0.991E-04 0.566E-04
0.241E+01 0.185E+03 -.503E+02 -.247E+01 -.184E+03 0.520E+02 0.111E+00 -.119E+01 -.168E+01 0.565E-03 0.114E-02 0.143E-03
0.304E+00 0.946E+02 0.266E+01 -.305E+00 -.947E+02 -.289E+01 -.292E-02 0.900E-01 0.260E+00 -.456E-03 -.377E-03 0.223E-03
0.214E+00 0.141E+02 -.783E+00 -.217E+00 -.140E+02 0.413E+00 -.130E-01 -.133E+00 0.345E+00 -.655E-03 -.362E-03 0.230E-03
-.271E+00 0.910E+02 -.331E+01 0.268E+00 -.914E+02 0.345E+01 0.110E-01 0.442E+00 -.139E+00 0.263E-03 -.216E-03 0.180E-03
-.137E+01 0.105E+02 0.137E+01 0.117E+01 -.103E+02 -.103E+01 0.180E+00 -.200E+00 -.325E+00 0.709E-03 0.192E-03 -.706E-03
-.403E+02 -.255E+03 0.621E+01 0.428E+02 0.253E+03 -.669E+01 -.265E+01 0.178E+01 0.472E+00 -.247E-02 0.286E-03 0.375E-03
0.323E+01 -.126E+03 0.575E+02 -.377E+01 0.124E+03 -.577E+02 0.590E+00 0.158E+01 0.224E+00 0.179E-03 -.156E-02 -.146E-02
-.608E-01 -.172E+03 0.461E+01 0.624E+00 0.172E+03 -.377E+01 -.675E+00 -.497E+00 -.825E+00 0.108E-02 0.109E-03 -.114E-02
0.107E+01 -.656E+02 -.352E+00 -.990E+00 0.663E+02 0.980E-01 -.959E-01 -.712E+00 0.300E+00 -.175E-03 -.393E-04 0.930E-05
0.191E+01 0.187E+03 0.488E+02 -.201E+01 -.185E+03 -.505E+02 0.142E+00 -.121E+01 0.164E+01 0.150E-03 0.524E-03 -.950E-04
-.132E+01 -.777E+02 -.301E+01 0.156E+01 0.773E+02 0.256E+01 -.302E+00 0.364E+00 0.443E+00 0.125E-02 0.635E-03 0.357E-03
0.210E+01 0.186E+03 -.497E+02 -.216E+01 -.184E+03 0.515E+02 0.103E+00 -.137E+01 -.166E+01 0.723E-04 0.594E-04 -.621E-03
-.405E+02 -.422E+03 0.217E+01 0.705E+02 0.444E+03 -.738E+01 -.299E+02 -.214E+02 0.499E+01 0.252E-02 0.898E-02 -.177E-01
0.849E+01 -.631E+03 0.821E+01 -.842E+01 0.657E+03 -.371E+02 0.199E-01 -.255E+02 0.290E+02 -.302E-01 -.286E-01 0.301E-03
-.255E+02 0.613E+03 0.499E+02 0.491E+02 -.635E+03 -.561E+02 -.236E+02 0.214E+02 0.619E+01 0.501E-02 0.403E-03 -.694E-02
-.266E+02 0.608E+03 -.490E+02 0.503E+02 -.629E+03 0.547E+02 -.237E+02 0.209E+02 -.575E+01 0.898E-02 0.592E-02 0.447E-02
-.263E+02 0.619E+03 0.498E+02 0.496E+02 -.641E+03 -.565E+02 -.233E+02 0.221E+02 0.694E+01 0.854E-02 0.508E-02 -.692E-02
-.255E+02 0.610E+03 -.491E+02 0.492E+02 -.631E+03 0.554E+02 -.238E+02 0.206E+02 -.638E+01 0.807E-02 0.754E-02 0.526E-02
-.198E+02 -.643E+03 0.796E+02 0.143E+02 0.654E+03 -.119E+03 0.556E+01 -.111E+02 0.397E+02 -.146E-01 0.646E-02 -.628E-02
0.622E+02 -.224E+03 -.371E+02 -.639E+02 0.221E+03 0.387E+02 0.187E+01 0.282E+01 -.167E+01 -.485E-02 -.178E-02 0.118E-03
0.423E+02 0.105E+03 -.301E+02 -.476E+02 -.106E+03 0.347E+02 0.534E+01 0.658E+00 -.458E+01 -.693E-03 0.812E-04 0.586E-03
0.421E+02 0.105E+03 0.293E+02 -.473E+02 -.105E+03 -.339E+02 0.532E+01 0.684E+00 0.454E+01 -.430E-03 0.229E-03 -.396E-03
0.416E+02 0.106E+03 -.311E+02 -.467E+02 -.106E+03 0.357E+02 0.523E+01 0.601E+00 -.465E+01 -.236E-03 0.270E-03 0.303E-03
0.428E+02 0.107E+03 0.304E+02 -.481E+02 -.107E+03 -.350E+02 0.536E+01 0.820E+00 0.463E+01 0.113E-03 0.328E-03 0.958E-04
0.415E+02 -.925E+02 -.711E+02 -.457E+02 0.921E+02 0.780E+02 0.424E+01 0.452E+00 -.694E+01 0.160E-02 -.986E-03 -.278E-02
-.611E+02 -.132E+03 -.438E+02 0.670E+02 0.135E+03 0.483E+02 -.601E+01 -.299E+01 -.461E+01 0.796E-03 0.142E-03 0.273E-03
0.557E+02 -.647E+02 -.538E+02 -.616E+02 0.651E+02 0.592E+02 0.586E+01 -.392E+00 -.538E+01 -.134E-02 -.337E-03 0.790E-03
-----------------------------------------------------------------------------------------------
0.939E+02 -.241E+02 -.558E+02 -.178E-12 -.185E-12 -.782E-13 -.939E+02 0.241E+02 0.559E+02 -.228E-01 0.104E-02 -.305E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.30653 6.25053 1.96909 0.014079 -0.018919 -0.003749
1.34362 8.21722 0.66150 -0.004614 -0.037176 -0.044174
3.21471 6.27356 3.37578 0.001075 -0.003925 0.015478
3.26547 8.23080 4.71882 -0.027601 0.023388 -0.064841
1.31132 14.18944 1.59309 -0.077710 -0.009049 -0.094907
2.44886 14.30586 4.04258 -0.037141 -0.030554 -0.001511
1.39298 12.02215 0.68884 0.034781 -0.115935 0.094732
3.28040 12.15249 4.73585 -0.076654 0.050991 -0.103791
1.36991 10.12240 2.05790 -0.003393 0.035115 0.005148
1.27896 4.25377 0.64886 0.044364 0.071682 -0.012700
3.31460 10.19147 3.37199 -0.034656 -0.016273 -0.013802
3.19413 4.27119 4.68465 0.045630 0.047132 0.052721
5.13515 6.22326 1.98863 -0.003750 -0.019275 0.020787
5.17692 8.15982 0.65733 -0.016447 0.035219 -0.024691
7.05883 6.25671 3.36969 0.008336 0.006642 -0.005162
7.08730 8.20553 4.71171 -0.012668 0.009942 0.018018
0.13036 14.09487 3.58189 -0.120633 -0.136799 -0.010114
5.23148 12.08642 0.64471 0.051029 0.053752 -0.002419
7.17709 12.10962 4.70698 -0.109937 -0.032302 0.015003
5.20594 10.11548 1.96035 -0.013005 -0.029557 0.046406
5.10980 4.24237 0.64995 0.035663 0.069159 -0.019985
7.09409 10.15247 3.37380 -0.056099 -0.002199 -0.006444
7.02647 4.26522 4.68340 0.035280 0.001077 0.066341
5.31853 13.34620 1.76489 0.129468 0.015903 -0.235291
6.71270 15.35159 3.84215 0.063634 0.032479 0.103381
1.34703 2.94547 1.72076 -0.053621 0.032841 0.033646
3.26495 2.97225 3.60330 -0.042425 0.020169 -0.050681
5.17417 2.91217 1.69237 -0.078816 0.013926 0.143758
7.09067 2.95499 3.61360 -0.033799 -0.001005 -0.073648
3.70762 16.11569 1.72669 0.077867 -0.040215 0.211406
2.87371 15.22158 2.29923 0.118758 0.091008 0.007785
0.57529 2.88273 2.36356 0.059069 -0.033577 0.001178
2.49014 2.90513 2.96329 0.071822 -0.038672 -0.007593
4.41203 2.85752 2.35015 0.099446 -0.012815 -0.062699
6.32248 2.87028 2.97114 0.055460 -0.000337 0.013203
6.21822 15.27274 4.68027 0.054087 0.079026 0.011675
4.42072 16.46250 2.30394 -0.119889 -0.142874 -0.079745
4.58550 13.37197 2.41288 -0.076991 0.032007 0.057280
-----------------------------------------------------------------------------------
total drift: -0.014757 0.014161 0.004864
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -207.9426545082 eV
energy without entropy= -207.9446761971 energy(sigma->0) = -207.94332840
d Force = 0.3665740E-02[ 0.240E-03, 0.709E-02] d Energy = 0.3541487E-02 0.124E-03
d Force =-0.1227698E+02[-0.122E+02,-0.124E+02] d Ewald =-0.1227704E+02 0.620E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1701866E-02 (-0.1407470E+00)
number of electron 143.9999942 magnetization
augmentation part -0.5748146 magnetization
free energy = -0.207944351185E+03 energy without entropy= -0.207946376448E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 2) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.4238903E-02 (-0.4735991E-02)
number of electron 143.9999942 magnetization
augmentation part -0.5748235 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8304
0.8304
free energy = -0.207948590088E+03 energy without entropy= -0.207950614591E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 3) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) : 0.1113690E-03 (-0.1103748E-03)
number of electron 143.9999942 magnetization
augmentation part -0.5756133 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2610
1.2610 1.2610
free energy = -0.207948478719E+03 energy without entropy= -0.207950502990E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 4) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.4572266E-04 (-0.3450236E-04)
number of electron 143.9999942 magnetization
augmentation part -0.5752036 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3488
2.1526 0.9721 0.9217
free energy = -0.207948432996E+03 energy without entropy= -0.207950457276E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 5) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.3692481E-04 (-0.2584071E-04)
number of electron 143.9999942 magnetization
augmentation part -0.5750135 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2609
2.3016 0.9148 0.9136 0.9136
free energy = -0.207948469921E+03 energy without entropy= -0.207950494130E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 6) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.4526677E-05 (-0.6199108E-05)
number of electron 143.9999942 magnetization
augmentation part -0.5750135 magnetization
free energy = -0.207948465394E+03 energy without entropy= -0.207950489518E+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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6 -88.4405 7 -88.5508 8 -88.6434 9 -88.5697 10 -89.0330
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16 -88.6614 17 -89.1242 18 -89.1317 19 -88.5526 20 -88.5685
21 -89.0346 22 -88.6562 23 -89.0400 24 -75.9936 25 -75.9880
26 -75.8833 27 -75.8697 28 -75.8590 29 -75.8995 30 -76.8649
31 -32.9339 32 -39.2067 33 -39.1805 34 -39.1953 35 -39.2501
36 -40.1327 37 -40.5819 38 -40.0036
E-fermi : 0.5636 XC(G=0): -5.5954 alpha+bet : -6.0334
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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k-point 4 : 0.5000 0.0000 0.3333
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
19.050 26.582 0.001 0.000 -0.000 0.001 0.001 -0.000
26.582 37.097 0.001 0.001 -0.000 0.002 0.001 -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 54.17790 54.17790 54.17790
Ewald 13173.33071-15912.66553 13153.77182 54.54031 47.51481 -95.46231
Hartree 14617.95615-13395.17443 14510.61429 3.81496 17.83190 -9.31586
E(xc) -533.62423 -534.58069 -532.73721 0.22405 0.06212 -0.24312
Local -29588.33629 27474.12677-29445.60501 -49.61177 -55.62431 87.38877
n-local 695.88643 692.33913 686.96794 1.48845 0.00912 -4.68166
augment -87.54949 -83.22388 -86.07461 -0.61819 -0.35245 1.41912
Kinetic 1669.39085 1698.52017 1653.42634 -11.19694 -9.38071 21.60383
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.2320483 -6.4805656 -5.4585341 -1.3591306 0.0604821 0.7087780
in kB 1.8770433 -9.8732350 -8.3161552 -2.0706550 0.0921453 1.0798335
external PRESSURE = -5.4374490 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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0.418E+02 0.106E+03 -.313E+02 -.471E+02 -.106E+03 0.360E+02 0.529E+01 0.608E+00 -.469E+01 0.168E-03 0.458E-03 0.221E-04
0.429E+02 0.107E+03 0.304E+02 -.482E+02 -.108E+03 -.350E+02 0.538E+01 0.831E+00 0.464E+01 -.441E-03 0.369E-03 -.438E-03
0.404E+02 -.930E+02 -.718E+02 -.445E+02 0.927E+02 0.789E+02 0.414E+01 0.405E+00 -.704E+01 0.114E-04 -.501E-03 0.909E-04
-.619E+02 -.132E+03 -.439E+02 0.681E+02 0.135E+03 0.486E+02 -.615E+01 -.300E+01 -.467E+01 -.352E-04 0.349E-06 -.247E-04
0.552E+02 -.649E+02 -.535E+02 -.608E+02 0.654E+02 0.587E+02 0.574E+01 -.406E+00 -.529E+01 0.646E-05 -.216E-03 -.396E-03
-----------------------------------------------------------------------------------------------
0.933E+02 -.239E+02 -.560E+02 0.142E-13 0.213E-12 0.497E-13 -.933E+02 0.239E+02 0.561E+02 -.112E-01 0.196E-01 -.209E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.30924 6.25087 1.97017 0.007654 -0.019393 -0.002106
1.34493 8.21665 0.66262 -0.012951 -0.028262 -0.055549
3.21692 6.27380 3.37590 -0.001591 0.002516 0.020826
3.26539 8.23080 4.71840 -0.019182 0.024789 -0.055043
1.30887 14.19011 1.59085 -0.073946 0.004006 -0.071728
2.44605 14.30499 4.04284 -0.052464 -0.024820 -0.008317
1.39115 12.02163 0.69073 0.023969 -0.110045 0.067276
3.27573 12.15234 4.73420 -0.054065 0.047872 -0.081225
1.36962 10.12251 2.05809 -0.007555 0.021725 0.002858
1.28183 4.25560 0.64943 0.035568 0.047867 -0.005668
3.31290 10.19150 3.37216 -0.028133 -0.018018 -0.009742
3.19687 4.27307 4.68498 0.032099 0.017466 0.037656
5.13639 6.22281 1.98960 0.004619 0.002805 0.011052
5.17666 8.16093 0.65831 -0.009885 0.030497 -0.028145
7.06074 6.25637 3.36936 0.009448 0.009561 0.007281
7.08828 8.20517 4.71227 -0.019302 0.001007 0.024186
0.12655 14.08910 3.58032 -0.117221 -0.099570 -0.023896
5.22917 12.08827 0.64334 0.040893 -0.006731 -0.060577
7.17515 12.10557 4.70550 -0.101227 -0.029736 0.038674
5.20453 10.11748 1.96153 -0.015581 -0.032853 0.031350
5.11180 4.24426 0.65031 0.039074 0.032836 -0.001681
7.09369 10.15020 3.37270 -0.055707 -0.002638 -0.000734
7.02878 4.26620 4.68467 0.035124 -0.012723 0.042472
5.32052 13.34954 1.75685 -0.035043 0.077499 -0.041400
6.70498 15.34364 3.84280 0.108611 0.015138 0.057551
1.34722 2.94565 1.72012 -0.029855 0.041303 0.015102
3.26623 2.97363 3.60288 -0.027241 0.035260 -0.016499
5.17464 2.91303 1.69385 -0.011548 0.041926 0.061485
7.09185 2.95651 3.61301 -0.007642 0.009046 -0.035372
3.70503 16.11740 1.72927 -0.081421 -0.123741 0.080049
2.87120 15.22333 2.30131 0.102716 0.070870 0.001649
0.57669 2.88207 2.36351 0.044269 -0.027282 0.006924
2.49208 2.90520 2.96333 0.053820 -0.034878 -0.016574
4.41403 2.85815 2.34958 0.037609 -0.015293 -0.012564
6.32390 2.87069 2.97171 0.032531 0.002246 -0.002622
6.22490 15.27091 4.68855 0.024123 0.075565 0.052378
4.41904 16.45767 2.30093 0.042526 -0.055327 0.055897
4.58513 13.37783 2.40963 0.086903 0.029511 -0.085230
-----------------------------------------------------------------------------------
total drift: -0.012697 0.020406 0.013886
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -207.9484653944 eV
energy without entropy= -207.9504895176 energy(sigma->0) = -207.94914010
d Force = 0.5854921E-02[ 0.402E-02, 0.769E-02] d Energy = 0.5810886E-02 0.440E-04
d Force =-0.8738577E+01[-0.873E+01,-0.875E+01] d Ewald =-0.8738620E+01 0.430E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.005811 1 .order -0.005855 -0.007688 -0.004022
(g-gl).g = 0.160E-01 g.g = 0.221E-01 gl.gl = 0.244E-01
g(Force) = 0.221E-01 g(Stress)= 0.000E+00 ortho = 0.510E-03
gamma = 0.65750
trial = 0.34318
opt step = 0.79521 (harmonic = 0.71972) maximal distance =0.01920134
next E = -207.951014 (d E = -0.00836)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.5221471E-02 (-0.2437199E+00)
number of electron 143.9999943 magnetization
augmentation part -0.5733534 magnetization
free energy = -0.207943248450E+03 energy without entropy= -0.207945277440E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 2) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.7309296E-02 (-0.8162851E-02)
number of electron 143.9999943 magnetization
augmentation part -0.5733793 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8341
0.8341
free energy = -0.207950557746E+03 energy without entropy= -0.207952585715E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 3) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) : 0.1761987E-03 (-0.1791488E-03)
number of electron 143.9999943 magnetization
augmentation part -0.5743450 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2844
1.2844 1.2844
free energy = -0.207950381547E+03 energy without entropy= -0.207952409254E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 4) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.8062680E-04 (-0.6565857E-04)
number of electron 143.9999943 magnetization
augmentation part -0.5738915 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3399
2.1443 0.9959 0.8795
free energy = -0.207950300921E+03 energy without entropy= -0.207952328626E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 5) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.5747449E-04 (-0.4184100E-04)
number of electron 143.9999943 magnetization
augmentation part -0.5736749 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2904
2.3282 0.9094 0.9620 0.9620
free energy = -0.207950358395E+03 energy without entropy= -0.207952385992E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 6) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) : 0.8009309E-05 (-0.1193754E-04)
number of electron 143.9999943 magnetization
augmentation part -0.5739422 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2565
2.4390 1.0601 1.0601 0.8616 0.8616
free energy = -0.207950350386E+03 energy without entropy= -0.207952377863E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 7) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.4162923E-05 (-0.3654162E-05)
number of electron 143.9999943 magnetization
augmentation part -0.5739422 magnetization
free energy = -0.207950354549E+03 energy without entropy= -0.207952382088E+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 -88.6377 2 -88.6728 3 -88.6528 4 -88.6889 5 -88.3670
6 -88.4455 7 -88.5520 8 -88.6419 9 -88.5703 10 -89.0333
11 -88.6975 12 -89.0282 13 -88.6305 14 -88.6259 15 -88.6446
16 -88.6612 17 -89.1253 18 -89.1286 19 -88.5480 20 -88.5696
21 -89.0375 22 -88.6548 23 -89.0406 24 -76.0078 25 -75.9831
26 -75.8741 27 -75.8614 28 -75.8529 29 -75.8921 30 -76.8761
31 -32.9447 32 -39.2051 33 -39.1846 34 -39.2221 35 -39.2541
36 -40.1383 37 -40.6681 38 -39.9403
E-fermi : 0.5619 XC(G=0): -5.5950 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3737 2.00000
2 -20.5935 2.00000
3 -20.2938 2.00000
4 -20.2171 2.00000
5 -20.0709 2.00000
6 -20.0667 2.00000
7 -19.5794 2.00000
8 -11.2440 2.00000
9 -10.7864 2.00000
10 -10.2929 2.00000
11 -9.7036 2.00000
12 -9.3631 2.00000
13 -9.2254 2.00000
14 -9.1902 2.00000
15 -8.9525 2.00000
16 -8.8215 2.00000
17 -8.6959 2.00000
18 -8.4785 2.00000
19 -8.1691 2.00000
20 -8.0316 2.00000
21 -8.0151 2.00000
22 -7.8282 2.00000
23 -7.5400 2.00000
24 -7.1807 2.00000
25 -7.0293 2.00000
26 -6.7703 2.00000
27 -6.4951 2.00000
28 -6.2922 2.00000
29 -6.2413 2.00000
30 -5.8942 2.00000
31 -5.6445 2.00000
32 -5.6039 2.00000
33 -5.3413 2.00000
34 -5.2386 2.00000
35 -5.0556 2.00000
36 -4.6820 2.00000
37 -4.6098 2.00000
38 -4.4666 2.00000
39 -4.4083 2.00000
40 -4.0331 2.00000
41 -3.9119 2.00000
42 -3.8957 2.00000
43 -3.8615 2.00000
44 -3.6905 2.00000
45 -3.5949 2.00000
46 -3.5748 2.00000
47 -3.4902 2.00000
48 -3.4621 2.00000
49 -3.3772 2.00000
50 -3.1700 2.00000
51 -2.9625 2.00000
52 -2.9521 2.00000
53 -2.8700 2.00000
54 -2.6139 2.00000
55 -2.4862 2.00000
56 -2.4305 2.00000
57 -2.2319 2.00000
58 -2.0962 2.00000
59 -2.0387 2.00000
60 -1.9460 2.00000
61 -1.6562 2.00000
62 -1.5591 2.00000
63 -1.4477 2.00000
64 -1.3788 2.00000
65 -1.2172 2.00000
66 -1.1403 2.00000
67 -0.8435 2.00000
68 -0.5639 2.00000
69 -0.4570 2.00000
70 -0.2923 2.00000
71 0.0330 2.00118
72 0.3941 1.99862
73 1.4103 -0.00000
74 1.4691 -0.00000
75 1.6094 -0.00000
76 1.6472 -0.00000
77 1.8494 -0.00000
78 1.8685 -0.00000
79 1.9895 -0.00000
80 2.0500 -0.00000
81 2.2087 -0.00000
82 2.4319 -0.00000
83 2.6700 -0.00000
84 2.8174 -0.00000
85 2.9821 -0.00000
86 3.2236 -0.00000
87 3.2590 -0.00000
88 3.3471 -0.00000
89 3.3657 -0.00000
90 3.4370 -0.00000
91 3.6061 -0.00000
92 3.6440 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.3735 2.00000
2 -20.4463 2.00000
3 -20.4288 2.00000
4 -20.2935 2.00000
5 -20.2171 2.00000
6 -19.7288 2.00000
7 -19.7055 2.00000
8 -10.8877 2.00000
9 -10.6578 2.00000
10 -10.4969 2.00000
11 -10.0297 2.00000
12 -9.9007 2.00000
13 -9.5008 2.00000
14 -9.3035 2.00000
15 -9.0276 2.00000
16 -8.6179 2.00000
17 -8.3904 2.00000
18 -8.2758 2.00000
19 -8.2399 2.00000
20 -8.0914 2.00000
21 -7.8015 2.00000
22 -7.4021 2.00000
23 -7.3484 2.00000
24 -7.2280 2.00000
25 -7.1056 2.00000
26 -6.6961 2.00000
27 -6.4088 2.00000
28 -6.3929 2.00000
29 -6.3364 2.00000
30 -5.9844 2.00000
31 -5.7889 2.00000
32 -5.4875 2.00000
33 -5.2634 2.00000
34 -5.0691 2.00000
35 -4.7065 2.00000
36 -4.5837 2.00000
37 -4.2743 2.00000
38 -4.2687 2.00000
39 -4.2120 2.00000
40 -4.0954 2.00000
41 -4.0173 2.00000
42 -3.8496 2.00000
43 -3.8083 2.00000
44 -3.7601 2.00000
45 -3.6619 2.00000
46 -3.6046 2.00000
47 -3.5158 2.00000
48 -3.4049 2.00000
49 -3.2490 2.00000
50 -3.2465 2.00000
51 -2.9827 2.00000
52 -2.8710 2.00000
53 -2.7694 2.00000
54 -2.7217 2.00000
55 -2.6166 2.00000
56 -2.5688 2.00000
57 -2.3516 2.00000
58 -2.2178 2.00000
59 -2.0533 2.00000
60 -2.0390 2.00000
61 -2.0143 2.00000
62 -1.8940 2.00000
63 -1.7801 2.00000
64 -1.5987 2.00000
65 -1.4061 2.00000
66 -1.1920 2.00000
67 -1.1760 2.00000
68 -1.1166 2.00000
69 -1.0532 2.00000
70 -0.7213 2.00000
71 -0.4795 2.00000
72 -0.3762 2.00000
73 1.4210 -0.00000
74 1.5080 -0.00000
75 1.6630 -0.00000
76 1.8374 -0.00000
77 2.0954 -0.00000
78 2.2542 -0.00000
79 2.3896 -0.00000
80 2.7927 -0.00000
81 2.9286 -0.00000
82 3.0462 -0.00000
83 3.2387 -0.00000
84 3.3633 -0.00000
85 3.4455 -0.00000
86 3.4948 -0.00000
87 3.6109 -0.00000
88 3.6556 -0.00000
89 3.8217 -0.00000
90 3.8739 -0.00000
91 3.9748 -0.00000
92 4.2149 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.3733 2.00000
2 -20.5620 2.00000
3 -20.2839 2.00000
4 -20.2248 2.00000
5 -20.0689 2.00000
6 -20.0649 2.00000
7 -19.6225 2.00000
8 -10.7900 2.00000
9 -10.4175 2.00000
10 -10.0229 2.00000
11 -9.6735 2.00000
12 -9.3919 2.00000
13 -9.3094 2.00000
14 -9.2022 2.00000
15 -9.1253 2.00000
16 -9.1094 2.00000
17 -8.8954 2.00000
18 -8.7837 2.00000
19 -8.4633 2.00000
20 -8.2410 2.00000
21 -8.2155 2.00000
22 -7.9049 2.00000
23 -7.6141 2.00000
24 -7.2188 2.00000
25 -7.1015 2.00000
26 -6.9131 2.00000
27 -6.4715 2.00000
28 -6.3345 2.00000
29 -6.1204 2.00000
30 -5.7771 2.00000
31 -5.7504 2.00000
32 -5.7068 2.00000
33 -5.6369 2.00000
34 -5.3931 2.00000
35 -4.9580 2.00000
36 -4.8951 2.00000
37 -4.6825 2.00000
38 -4.5491 2.00000
39 -4.4497 2.00000
40 -4.4275 2.00000
41 -4.3646 2.00000
42 -4.1469 2.00000
43 -3.9541 2.00000
44 -3.7441 2.00000
45 -3.6868 2.00000
46 -3.5453 2.00000
47 -3.4097 2.00000
48 -3.3687 2.00000
49 -3.2693 2.00000
50 -3.0852 2.00000
51 -2.7840 2.00000
52 -2.6781 2.00000
53 -2.6350 2.00000
54 -2.4619 2.00000
55 -2.2825 2.00000
56 -2.0671 2.00000
57 -1.8840 2.00000
58 -1.7467 2.00000
59 -1.6495 2.00000
60 -1.6070 2.00000
61 -1.5512 2.00000
62 -1.2838 2.00000
63 -1.2046 2.00000
64 -1.0781 2.00000
65 -0.9590 2.00000
66 -0.7866 2.00000
67 -0.6704 2.00000
68 -0.6056 2.00000
69 -0.5727 2.00000
70 -0.3738 2.00000
71 -0.2164 2.00000
72 -0.1134 2.00002
73 1.5657 -0.00000
74 1.6508 -0.00000
75 2.0669 -0.00000
76 2.2040 -0.00000
77 2.3225 -0.00000
78 2.3939 -0.00000
79 2.4465 -0.00000
80 2.5130 -0.00000
81 2.5999 -0.00000
82 2.7395 -0.00000
83 2.7871 -0.00000
84 2.9736 -0.00000
85 3.2112 -0.00000
86 3.3118 -0.00000
87 3.3990 -0.00000
88 3.4339 -0.00000
89 3.5303 -0.00000
90 3.7970 -0.00000
91 3.8979 -0.00000
92 3.9455 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.3730 2.00000
2 -20.4224 2.00000
3 -20.4043 2.00000
4 -20.2835 2.00000
5 -20.2247 2.00000
6 -19.7567 2.00000
7 -19.7332 2.00000
8 -10.4824 2.00000
9 -10.2332 2.00000
10 -10.1311 2.00000
11 -9.7540 2.00000
12 -9.7146 2.00000
13 -9.4445 2.00000
14 -9.3141 2.00000
15 -9.1399 2.00000
16 -8.9490 2.00000
17 -8.9120 2.00000
18 -8.8849 2.00000
19 -8.8274 2.00000
20 -8.3288 2.00000
21 -8.3073 2.00000
22 -8.1310 2.00000
23 -7.6229 2.00000
24 -7.1441 2.00000
25 -7.1185 2.00000
26 -6.5911 2.00000
27 -6.3186 2.00000
28 -5.9460 2.00000
29 -5.7194 2.00000
30 -5.6325 2.00000
31 -5.4695 2.00000
32 -5.3337 2.00000
33 -5.3091 2.00000
34 -5.1009 2.00000
35 -4.9217 2.00000
36 -4.7487 2.00000
37 -4.5669 2.00000
38 -4.4770 2.00000
39 -4.3171 2.00000
40 -4.2528 2.00000
41 -4.0608 2.00000
42 -4.0492 2.00000
43 -4.0109 2.00000
44 -3.9676 2.00000
45 -3.7722 2.00000
46 -3.6974 2.00000
47 -3.4051 2.00000
48 -3.3205 2.00000
49 -3.2811 2.00000
50 -3.1491 2.00000
51 -3.0698 2.00000
52 -3.0184 2.00000
53 -2.8928 2.00000
54 -2.7157 2.00000
55 -2.6807 2.00000
56 -2.5130 2.00000
57 -2.3258 2.00000
58 -2.1500 2.00000
59 -2.0701 2.00000
60 -1.9389 2.00000
61 -1.7302 2.00000
62 -1.5050 2.00000
63 -1.4692 2.00000
64 -1.3655 2.00000
65 -1.2497 2.00000
66 -1.0481 2.00000
67 -0.9714 2.00000
68 -0.8652 2.00000
69 -0.6132 2.00000
70 -0.5040 2.00000
71 -0.3518 2.00000
72 -0.0695 2.00008
73 1.7560 -0.00000
74 2.0633 -0.00000
75 2.4366 -0.00000
76 2.5431 -0.00000
77 2.5768 -0.00000
78 2.7144 -0.00000
79 2.7991 -0.00000
80 2.8919 -0.00000
81 3.0248 -0.00000
82 3.0825 -0.00000
83 3.2828 -0.00000
84 3.4311 -0.00000
85 3.5132 -0.00000
86 3.6343 -0.00000
87 3.7777 -0.00000
88 3.9271 -0.00000
89 3.9986 -0.00000
90 4.0894 -0.00000
91 4.1416 -0.00000
92 4.2587 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.051 26.583 0.001 0.000 -0.000 0.001 0.001 -0.000
26.583 37.097 0.001 0.001 -0.000 0.002 0.001 -0.000
0.001 0.001 4.274 -0.000 -0.000 7.969 -0.001 -0.000
0.000 0.001 -0.000 4.274 0.000 -0.001 7.969 0.000
-0.000 -0.000 -0.000 0.000 4.274 -0.000 0.000 7.969
0.001 0.002 7.969 -0.001 -0.000 14.869 -0.001 -0.000
0.001 0.001 -0.001 7.969 0.000 -0.001 14.869 0.000
-0.000 -0.000 -0.000 0.000 7.969 -0.000 0.000 14.869
total augmentation occupancy for first ion, spin component: 1
5.560 -2.080 0.031 0.059 -0.000 -0.010 -0.019 -0.000
-2.080 0.892 -0.028 -0.049 0.001 0.008 0.012 -0.000
0.031 -0.028 2.975 0.002 0.020 -0.667 0.001 -0.007
0.059 -0.049 0.002 2.894 -0.002 0.002 -0.648 0.001
-0.000 0.001 0.020 -0.002 2.911 -0.008 0.001 -0.646
-0.010 0.008 -0.667 0.002 -0.008 0.158 -0.001 0.002
-0.019 0.012 0.001 -0.648 0.001 -0.001 0.153 -0.000
-0.000 -0.000 -0.007 0.001 -0.646 0.002 -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 54.17790 54.17790 54.17790
Ewald 13183.51429-15924.13085 13166.52531 55.07517 48.50471 -94.28617
Hartree 14628.74924-13406.48367 14522.44386 3.74476 18.09909 -9.30063
E(xc) -533.65311 -534.61895 -532.76368 0.22162 0.06259 -0.23753
Local -29609.49173 27496.77340-29469.81062 -50.05050 -56.67571 86.70220
n-local 695.75320 692.45722 686.93005 1.49288 0.03252 -4.76260
augment -87.52403 -83.22157 -86.09144 -0.61837 -0.36554 1.40033
Kinetic 1669.78435 1698.72942 1653.20998 -11.09954 -9.45827 21.35859
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.3101037 -6.3171113 -5.3786484 -1.2339726 0.1993833 0.8741763
in kB 1.9959619 -9.6242100 -8.1944482 -1.8799750 0.3037634 1.3318201
external PRESSURE = -5.2742321 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
-----------------------------------------------------------------------------------------------
0.605E-01 0.923E+02 0.362E+01 -.328E-01 -.925E+02 -.377E+01 -.327E-01 0.172E+00 0.147E+00 0.502E-03 0.129E-03 -.120E-04
-.231E+00 0.886E+01 -.247E+00 0.267E+00 -.891E+01 0.347E-01 -.590E-01 0.343E-01 0.142E+00 0.346E-03 -.555E-04 0.149E-03
0.468E+00 0.894E+02 -.378E+01 -.439E+00 -.900E+02 0.386E+01 -.388E-01 0.533E+00 -.498E-01 0.148E-04 -.849E-04 -.468E-04
0.100E+01 0.801E+01 0.221E+01 -.859E+00 -.803E+01 -.163E+01 -.150E+00 0.472E-01 -.615E+00 -.486E-03 -.278E-03 -.155E-03
0.258E+02 -.314E+03 0.355E+02 -.249E+02 0.316E+03 -.336E+02 -.927E+00 -.189E+01 -.189E+01 -.180E-02 0.686E-03 -.458E-03
-.128E+02 -.322E+03 -.411E+02 0.116E+02 0.325E+03 0.393E+02 0.109E+01 -.241E+01 0.175E+01 -.117E-02 0.247E-03 0.509E-03
-.108E+01 -.169E+03 -.825E+01 0.119E+01 0.169E+03 0.723E+01 -.958E-01 -.143E-01 0.105E+01 -.689E-03 -.530E-03 -.153E-03
-.186E+01 -.183E+03 0.127E+02 0.174E+01 0.182E+03 -.106E+02 0.106E+00 0.621E+00 -.221E+01 -.104E-02 -.948E-03 -.239E-03
-.116E+01 -.764E+02 -.859E+00 0.113E+01 0.771E+02 0.655E+00 0.163E-01 -.646E+00 0.203E+00 -.827E-04 -.750E-04 0.494E-03
0.211E+01 0.187E+03 0.498E+02 -.217E+01 -.186E+03 -.516E+02 0.785E-01 -.132E+01 0.175E+01 0.225E-03 0.684E-03 0.353E-03
0.124E+01 -.820E+02 -.361E+01 -.148E+01 0.815E+02 0.306E+01 0.220E+00 0.422E+00 0.546E+00 -.880E-03 -.388E-03 -.515E-04
0.231E+01 0.186E+03 -.502E+02 -.239E+01 -.184E+03 0.519E+02 0.904E-01 -.130E+01 -.171E+01 0.357E-03 0.713E-03 -.405E-03
0.116E+00 0.945E+02 0.272E+01 -.125E+00 -.946E+02 -.296E+01 0.248E-01 0.154E+00 0.242E+00 -.368E-03 -.524E-03 0.170E-03
0.118E+00 0.140E+02 -.795E+00 -.129E+00 -.138E+02 0.415E+00 0.750E-02 -.146E+00 0.345E+00 -.266E-03 -.206E-03 0.899E-04
-.253E+00 0.911E+02 -.325E+01 0.248E+00 -.915E+02 0.343E+01 0.645E-02 0.465E+00 -.155E+00 0.184E-03 -.766E-04 0.945E-04
-.121E+01 0.106E+02 0.115E+01 0.102E+01 -.104E+02 -.839E+00 0.161E+00 -.225E+00 -.275E+00 0.503E-03 0.199E-03 -.415E-03
-.409E+02 -.256E+03 0.673E+01 0.435E+02 0.254E+03 -.717E+01 -.264E+01 0.189E+01 0.404E+00 -.199E-02 0.479E-03 0.616E-03
0.432E+01 -.125E+03 0.577E+02 -.481E+01 0.123E+03 -.578E+02 0.523E+00 0.131E+01 0.219E-01 0.129E-02 -.135E-02 -.244E-02
-.230E+00 -.171E+03 0.446E+01 0.739E+00 0.171E+03 -.368E+01 -.601E+00 -.511E+00 -.716E+00 0.203E-03 0.971E-04 -.726E-03
0.118E+01 -.661E+02 -.305E+00 -.110E+01 0.668E+02 0.495E-01 -.102E+00 -.709E+00 0.267E+00 0.148E-03 -.727E-03 0.428E-03
0.164E+01 0.187E+03 0.487E+02 -.175E+01 -.186E+03 -.503E+02 0.151E+00 -.135E+01 0.170E+01 -.147E-03 0.531E-03 0.566E-03
-.110E+01 -.772E+02 -.282E+01 0.135E+01 0.769E+02 0.241E+01 -.300E+00 0.324E+00 0.409E+00 0.619E-03 0.416E-03 0.330E-03
0.194E+01 0.186E+03 -.498E+02 -.200E+01 -.185E+03 0.515E+02 0.951E-01 -.145E+01 -.169E+01 -.178E-04 0.465E-03 -.365E-03
-.391E+02 -.424E+03 0.154E+01 0.684E+02 0.445E+03 -.618E+01 -.296E+02 -.215E+02 0.488E+01 0.117E-01 0.670E-02 -.285E-01
0.947E+01 -.630E+03 0.911E+01 -.106E+02 0.655E+03 -.388E+02 0.134E+01 -.247E+02 0.297E+02 -.198E-01 -.161E-01 0.588E-02
-.255E+02 0.614E+03 0.502E+02 0.490E+02 -.635E+03 -.565E+02 -.235E+02 0.214E+02 0.632E+01 0.831E-03 0.130E-02 -.100E-02
-.263E+02 0.608E+03 -.494E+02 0.500E+02 -.629E+03 0.552E+02 -.237E+02 0.208E+02 -.576E+01 0.409E-02 0.381E-02 -.223E-02
-.267E+02 0.619E+03 0.505E+02 0.503E+02 -.641E+03 -.577E+02 -.235E+02 0.220E+02 0.707E+01 -.375E-04 0.240E-02 0.615E-02
-.257E+02 0.610E+03 -.494E+02 0.495E+02 -.630E+03 0.557E+02 -.238E+02 0.204E+02 -.630E+01 0.267E-02 0.389E-02 -.258E-02
-.181E+02 -.644E+03 0.797E+02 0.116E+02 0.655E+03 -.119E+03 0.620E+01 -.114E+02 0.397E+02 -.504E-02 0.619E-02 0.592E-02
0.627E+02 -.224E+03 -.373E+02 -.644E+02 0.221E+03 0.390E+02 0.182E+01 0.283E+01 -.170E+01 -.134E-03 0.299E-02 -.668E-03
0.422E+02 0.106E+03 -.303E+02 -.476E+02 -.106E+03 0.349E+02 0.535E+01 0.676E+00 -.462E+01 0.368E-04 0.215E-03 -.173E-04
0.423E+02 0.105E+03 0.295E+02 -.476E+02 -.106E+03 -.341E+02 0.536E+01 0.710E+00 0.457E+01 0.351E-03 0.303E-03 0.315E-04
0.422E+02 0.106E+03 -.315E+02 -.476E+02 -.107E+03 0.363E+02 0.536E+01 0.617E+00 -.475E+01 0.476E-03 0.332E-03 -.183E-03
0.430E+02 0.107E+03 0.304E+02 -.484E+02 -.108E+03 -.351E+02 0.540E+01 0.845E+00 0.465E+01 0.112E-03 0.298E-03 -.173E-04
0.389E+02 -.938E+02 -.727E+02 -.429E+02 0.935E+02 0.799E+02 0.400E+01 0.342E+00 -.715E+01 0.712E-03 -.263E-03 -.151E-02
-.630E+02 -.132E+03 -.440E+02 0.696E+02 0.135E+03 0.490E+02 -.635E+01 -.301E+01 -.475E+01 -.818E-03 -.104E-03 -.532E-03
0.546E+02 -.652E+02 -.531E+02 -.598E+02 0.656E+02 0.580E+02 0.558E+01 -.422E+00 -.518E+01 -.243E-02 0.296E-03 0.178E-02
-----------------------------------------------------------------------------------------------
0.925E+02 -.236E+02 -.563E+02 -.114E-12 0.952E-12 -.284E-13 -.925E+02 0.236E+02 0.563E+02 -.118E-01 0.116E-01 -.192E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.31281 6.25132 1.97159 -0.003989 -0.022568 -0.005032
1.34665 8.21590 0.66408 -0.021585 -0.020076 -0.070629
3.21985 6.27412 3.37605 -0.009242 0.009151 0.026753
3.26529 8.23081 4.71784 -0.008658 0.026442 -0.042784
1.30565 14.19098 1.58790 -0.073608 0.020259 -0.043276
2.44234 14.30385 4.04319 -0.070173 -0.014375 -0.014519
1.38872 12.02095 0.69322 0.009931 -0.102974 0.033890
3.26957 12.15214 4.73203 -0.017124 0.037827 -0.059357
1.36923 10.12266 2.05835 -0.010782 0.006073 -0.000300
1.28562 4.25802 0.65019 0.022885 0.018333 0.001064
3.31067 10.19153 3.37239 -0.021104 -0.020345 -0.004879
3.20049 4.27555 4.68541 0.014166 -0.019918 0.016471
5.13803 6.22223 1.99087 0.015839 0.030716 -0.000024
5.17632 8.16239 0.65960 -0.003033 0.025419 -0.035332
7.06327 6.25592 3.36894 0.002468 0.018329 0.022951
7.08957 8.20469 4.71300 -0.028964 -0.010209 0.035175
0.12153 14.08152 3.57825 -0.107150 -0.059567 -0.038439
5.22612 12.09070 0.64153 0.031847 -0.083956 -0.134815
7.17260 12.10022 4.70355 -0.090964 -0.025700 0.069632
5.20267 10.12010 1.96308 -0.018309 -0.034416 0.012152
5.11444 4.24676 0.65077 0.038604 -0.012726 0.027981
7.09316 10.14721 3.37125 -0.054300 -0.005853 0.006037
7.03181 4.26749 4.68634 0.038029 -0.029713 0.014457
5.32314 13.35393 1.74626 -0.256210 0.145896 0.215839
6.69481 15.33318 3.84366 0.163953 0.006606 0.008837
1.34748 2.94589 1.71927 0.003142 0.052016 -0.009313
3.26791 2.97544 3.60232 -0.004627 0.053575 0.029053
5.17526 2.91418 1.69579 0.080007 0.076503 -0.048408
7.09340 2.95851 3.61223 0.028974 0.019726 0.015243
3.70160 16.11964 1.73267 -0.297622 -0.231481 -0.102961
2.86790 15.22564 2.30405 0.078420 0.046548 -0.006218
0.57854 2.88119 2.36345 0.024475 -0.018325 0.015306
2.49462 2.90530 2.96339 0.029856 -0.029244 -0.028635
4.41666 2.85897 2.34882 -0.045995 -0.017959 0.055727
6.32577 2.87124 2.97245 0.001671 0.006275 -0.023795
6.23371 15.26850 4.69947 -0.005737 0.073464 0.093799
4.41683 16.45131 2.29697 0.266721 0.060503 0.238365
4.58464 13.38554 2.40536 0.298189 0.025745 -0.270016
-----------------------------------------------------------------------------------
total drift: -0.019318 0.000572 0.010536
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -207.9503545487 eV
energy without entropy= -207.9523820884 energy(sigma->0) = -207.95103040
d Force = 0.1965638E-02[-0.137E-02, 0.530E-02] d Energy = 0.1889154E-02 0.765E-04
d Force =-0.1147163E+02[-0.114E+02,-0.115E+02] d Ewald =-0.1147172E+02 0.845E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1750184E-02 (-0.4874528E-01)
number of electron 143.9999947 magnetization
augmentation part -0.5734961 magnetization
free energy = -0.207952100570E+03 energy without entropy= -0.207954131334E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 2) ---------------------------------------
eigenvalue-minimisations : 828
total energy-change (2. order) :-0.1424419E-02 (-0.1559456E-02)
number of electron 143.9999947 magnetization
augmentation part -0.5736159 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8365
0.8365
free energy = -0.207953524989E+03 energy without entropy= -0.207955555559E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 3) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) : 0.3419170E-04 (-0.2269794E-04)
number of electron 143.9999947 magnetization
augmentation part -0.5737587 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5604
1.0492 2.0715
free energy = -0.207953490797E+03 energy without entropy= -0.207955521208E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 4) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) : 0.3188396E-05 (-0.2657458E-04)
number of electron 143.9999947 magnetization
augmentation part -0.5734425 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2864
2.1830 1.0124 0.6637
free energy = -0.207953487609E+03 energy without entropy= -0.207955517734E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 5) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.6282600E-05 (-0.9624878E-05)
number of electron 143.9999947 magnetization
augmentation part -0.5734425 magnetization
free energy = -0.207953493892E+03 energy without entropy= -0.207955524074E+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 -88.6365 2 -88.6713 3 -88.6512 4 -88.6870 5 -88.3668
6 -88.4445 7 -88.5500 8 -88.6389 9 -88.5681 10 -89.0314
11 -88.6948 12 -89.0275 13 -88.6292 14 -88.6249 15 -88.6425
16 -88.6589 17 -89.1230 18 -89.1277 19 -88.5444 20 -88.5686
21 -89.0365 22 -88.6522 23 -89.0389 24 -76.0022 25 -75.9886
26 -75.8715 27 -75.8615 28 -75.8519 29 -75.8901 30 -76.8889
31 -32.9470 32 -39.2043 33 -39.1873 34 -39.2271 35 -39.2538
36 -40.1316 37 -40.6690 38 -39.9483
E-fermi : 0.5627 XC(G=0): -5.5940 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3904 2.00000
2 -20.5922 2.00000
3 -20.2940 2.00000
4 -20.2170 2.00000
5 -20.0698 2.00000
6 -20.0651 2.00000
7 -19.5779 2.00000
8 -11.2433 2.00000
9 -10.7846 2.00000
10 -10.2918 2.00000
11 -9.7068 2.00000
12 -9.3688 2.00000
13 -9.2254 2.00000
14 -9.1903 2.00000
15 -8.9535 2.00000
16 -8.8224 2.00000
17 -8.6953 2.00000
18 -8.4773 2.00000
19 -8.1688 2.00000
20 -8.0342 2.00000
21 -8.0135 2.00000
22 -7.8278 2.00000
23 -7.5379 2.00000
24 -7.1787 2.00000
25 -7.0287 2.00000
26 -6.7691 2.00000
27 -6.4947 2.00000
28 -6.2907 2.00000
29 -6.2402 2.00000
30 -5.8937 2.00000
31 -5.6435 2.00000
32 -5.6064 2.00000
33 -5.3421 2.00000
34 -5.2387 2.00000
35 -5.0547 2.00000
36 -4.6840 2.00000
37 -4.6195 2.00000
38 -4.4650 2.00000
39 -4.4084 2.00000
40 -4.0345 2.00000
41 -3.9100 2.00000
42 -3.8935 2.00000
43 -3.8603 2.00000
44 -3.6914 2.00000
45 -3.5935 2.00000
46 -3.5744 2.00000
47 -3.4894 2.00000
48 -3.4609 2.00000
49 -3.3761 2.00000
50 -3.1697 2.00000
51 -2.9608 2.00000
52 -2.9513 2.00000
53 -2.8675 2.00000
54 -2.6126 2.00000
55 -2.4845 2.00000
56 -2.4295 2.00000
57 -2.2309 2.00000
58 -2.0954 2.00000
59 -2.0379 2.00000
60 -1.9423 2.00000
61 -1.6547 2.00000
62 -1.5577 2.00000
63 -1.4480 2.00000
64 -1.3774 2.00000
65 -1.2156 2.00000
66 -1.1390 2.00000
67 -0.8423 2.00000
68 -0.5615 2.00000
69 -0.4554 2.00000
70 -0.2903 2.00000
71 0.0349 2.00122
72 0.3950 1.99858
73 1.4110 -0.00000
74 1.4703 -0.00000
75 1.6110 -0.00000
76 1.6485 -0.00000
77 1.8495 -0.00000
78 1.8684 -0.00000
79 1.9901 -0.00000
80 2.0523 -0.00000
81 2.2094 -0.00000
82 2.4345 -0.00000
83 2.6725 -0.00000
84 2.8213 -0.00000
85 2.9828 -0.00000
86 3.2245 -0.00000
87 3.2608 -0.00000
88 3.3478 -0.00000
89 3.3668 -0.00000
90 3.4388 -0.00000
91 3.6064 -0.00000
92 3.6463 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.3902 2.00000
2 -20.4438 2.00000
3 -20.4286 2.00000
4 -20.2938 2.00000
5 -20.2170 2.00000
6 -19.7268 2.00000
7 -19.7045 2.00000
8 -10.8857 2.00000
9 -10.6566 2.00000
10 -10.4959 2.00000
11 -10.0301 2.00000
12 -9.9025 2.00000
13 -9.5089 2.00000
14 -9.3032 2.00000
15 -9.0269 2.00000
16 -8.6182 2.00000
17 -8.3904 2.00000
18 -8.2774 2.00000
19 -8.2426 2.00000
20 -8.0891 2.00000
21 -7.7991 2.00000
22 -7.4021 2.00000
23 -7.3472 2.00000
24 -7.2264 2.00000
25 -7.1030 2.00000
26 -6.6962 2.00000
27 -6.4080 2.00000
28 -6.3922 2.00000
29 -6.3349 2.00000
30 -5.9847 2.00000
31 -5.7874 2.00000
32 -5.4903 2.00000
33 -5.2633 2.00000
34 -5.0708 2.00000
35 -4.7072 2.00000
36 -4.5966 2.00000
37 -4.2719 2.00000
38 -4.2668 2.00000
39 -4.2103 2.00000
40 -4.0953 2.00000
41 -4.0183 2.00000
42 -3.8480 2.00000
43 -3.8069 2.00000
44 -3.7582 2.00000
45 -3.6611 2.00000
46 -3.6040 2.00000
47 -3.5159 2.00000
48 -3.4058 2.00000
49 -3.2469 2.00000
50 -3.2452 2.00000
51 -2.9823 2.00000
52 -2.8688 2.00000
53 -2.7671 2.00000
54 -2.7201 2.00000
55 -2.6151 2.00000
56 -2.5686 2.00000
57 -2.3507 2.00000
58 -2.2169 2.00000
59 -2.0511 2.00000
60 -2.0381 2.00000
61 -2.0132 2.00000
62 -1.8922 2.00000
63 -1.7784 2.00000
64 -1.5956 2.00000
65 -1.4039 2.00000
66 -1.1904 2.00000
67 -1.1760 2.00000
68 -1.1162 2.00000
69 -1.0517 2.00000
70 -0.7189 2.00000
71 -0.4794 2.00000
72 -0.3746 2.00000
73 1.4239 -0.00000
74 1.5091 -0.00000
75 1.6640 -0.00000
76 1.8384 -0.00000
77 2.0968 -0.00000
78 2.2556 -0.00000
79 2.3911 -0.00000
80 2.7949 -0.00000
81 2.9298 -0.00000
82 3.0484 -0.00000
83 3.2401 -0.00000
84 3.3634 -0.00000
85 3.4472 -0.00000
86 3.4973 -0.00000
87 3.6124 -0.00000
88 3.6578 -0.00000
89 3.8245 -0.00000
90 3.8746 -0.00000
91 3.9754 -0.00000
92 4.2163 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.3900 2.00000
2 -20.5607 2.00000
3 -20.2840 2.00000
4 -20.2249 2.00000
5 -20.0678 2.00000
6 -20.0633 2.00000
7 -19.6210 2.00000
8 -10.7891 2.00000
9 -10.4155 2.00000
10 -10.0232 2.00000
11 -9.6757 2.00000
12 -9.3942 2.00000
13 -9.3102 2.00000
14 -9.2031 2.00000
15 -9.1262 2.00000
16 -9.1098 2.00000
17 -8.8953 2.00000
18 -8.7838 2.00000
19 -8.4623 2.00000
20 -8.2415 2.00000
21 -8.2163 2.00000
22 -7.9034 2.00000
23 -7.6140 2.00000
24 -7.2186 2.00000
25 -7.1002 2.00000
26 -6.9112 2.00000
27 -6.4711 2.00000
28 -6.3335 2.00000
29 -6.1195 2.00000
30 -5.7767 2.00000
31 -5.7497 2.00000
32 -5.7059 2.00000
33 -5.6407 2.00000
34 -5.3914 2.00000
35 -4.9569 2.00000
36 -4.8994 2.00000
37 -4.6822 2.00000
38 -4.5583 2.00000
39 -4.4488 2.00000
40 -4.4258 2.00000
41 -4.3671 2.00000
42 -4.1458 2.00000
43 -3.9542 2.00000
44 -3.7424 2.00000
45 -3.6858 2.00000
46 -3.5448 2.00000
47 -3.4082 2.00000
48 -3.3663 2.00000
49 -3.2680 2.00000
50 -3.0842 2.00000
51 -2.7813 2.00000
52 -2.6767 2.00000
53 -2.6332 2.00000
54 -2.4605 2.00000
55 -2.2810 2.00000
56 -2.0650 2.00000
57 -1.8829 2.00000
58 -1.7453 2.00000
59 -1.6480 2.00000
60 -1.6061 2.00000
61 -1.5492 2.00000
62 -1.2831 2.00000
63 -1.2036 2.00000
64 -1.0776 2.00000
65 -0.9577 2.00000
66 -0.7851 2.00000
67 -0.6686 2.00000
68 -0.6044 2.00000
69 -0.5719 2.00000
70 -0.3711 2.00000
71 -0.2163 2.00000
72 -0.1106 2.00002
73 1.5672 -0.00000
74 1.6519 -0.00000
75 2.0693 -0.00000
76 2.2055 -0.00000
77 2.3241 -0.00000
78 2.3958 -0.00000
79 2.4473 -0.00000
80 2.5143 -0.00000
81 2.6012 -0.00000
82 2.7403 -0.00000
83 2.7882 -0.00000
84 2.9770 -0.00000
85 3.2139 -0.00000
86 3.3137 -0.00000
87 3.4011 -0.00000
88 3.4360 -0.00000
89 3.5318 -0.00000
90 3.7988 -0.00000
91 3.8994 -0.00000
92 3.9471 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.3897 2.00000
2 -20.4199 2.00000
3 -20.4041 2.00000
4 -20.2835 2.00000
5 -20.2248 2.00000
6 -19.7547 2.00000
7 -19.7322 2.00000
8 -10.4800 2.00000
9 -10.2320 2.00000
10 -10.1309 2.00000
11 -9.7548 2.00000
12 -9.7177 2.00000
13 -9.4481 2.00000
14 -9.3140 2.00000
15 -9.1405 2.00000
16 -8.9476 2.00000
17 -8.9124 2.00000
18 -8.8850 2.00000
19 -8.8275 2.00000
20 -8.3288 2.00000
21 -8.3087 2.00000
22 -8.1305 2.00000
23 -7.6213 2.00000
24 -7.1435 2.00000
25 -7.1179 2.00000
26 -6.5908 2.00000
27 -6.3183 2.00000
28 -5.9453 2.00000
29 -5.7185 2.00000
30 -5.6324 2.00000
31 -5.4709 2.00000
32 -5.3334 2.00000
33 -5.3081 2.00000
34 -5.1011 2.00000
35 -4.9215 2.00000
36 -4.7483 2.00000
37 -4.5783 2.00000
38 -4.4784 2.00000
39 -4.3164 2.00000
40 -4.2517 2.00000
41 -4.0597 2.00000
42 -4.0479 2.00000
43 -4.0098 2.00000
44 -3.9665 2.00000
45 -3.7725 2.00000
46 -3.6966 2.00000
47 -3.4054 2.00000
48 -3.3188 2.00000
49 -3.2794 2.00000
50 -3.1472 2.00000
51 -3.0689 2.00000
52 -3.0168 2.00000
53 -2.8906 2.00000
54 -2.7151 2.00000
55 -2.6796 2.00000
56 -2.5112 2.00000
57 -2.3243 2.00000
58 -2.1485 2.00000
59 -2.0693 2.00000
60 -1.9378 2.00000
61 -1.7288 2.00000
62 -1.5036 2.00000
63 -1.4670 2.00000
64 -1.3646 2.00000
65 -1.2478 2.00000
66 -1.0468 2.00000
67 -0.9701 2.00000
68 -0.8642 2.00000
69 -0.6115 2.00000
70 -0.5033 2.00000
71 -0.3493 2.00000
72 -0.0672 2.00008
73 1.7578 -0.00000
74 2.0655 -0.00000
75 2.4378 -0.00000
76 2.5444 -0.00000
77 2.5778 -0.00000
78 2.7172 -0.00000
79 2.7996 -0.00000
80 2.8942 -0.00000
81 3.0259 -0.00000
82 3.0840 -0.00000
83 3.2867 -0.00000
84 3.4332 -0.00000
85 3.5155 -0.00000
86 3.6360 -0.00000
87 3.7796 -0.00000
88 3.9281 -0.00000
89 4.0011 -0.00000
90 4.0901 -0.00000
91 4.1432 -0.00000
92 4.2598 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.051 26.583 0.001 0.000 -0.000 0.001 0.001 -0.000
26.583 37.097 0.001 0.001 -0.000 0.002 0.001 -0.000
0.001 0.001 4.274 -0.000 -0.000 7.969 -0.001 -0.000
0.000 0.001 -0.000 4.274 0.000 -0.001 7.969 0.000
-0.000 -0.000 -0.000 0.000 4.274 -0.000 0.000 7.969
0.001 0.002 7.969 -0.001 -0.000 14.869 -0.001 -0.000
0.001 0.001 -0.001 7.969 0.000 -0.001 14.869 0.000
-0.000 -0.000 -0.000 0.000 7.969 -0.000 0.000 14.869
total augmentation occupancy for first ion, spin component: 1
5.563 -2.082 0.030 0.058 -0.000 -0.010 -0.018 -0.000
-2.082 0.893 -0.027 -0.048 0.001 0.007 0.012 -0.000
0.030 -0.027 2.976 0.002 0.020 -0.668 0.001 -0.007
0.058 -0.048 0.002 2.896 -0.001 0.001 -0.649 0.000
-0.000 0.001 0.020 -0.001 2.912 -0.007 0.000 -0.646
-0.010 0.007 -0.668 0.001 -0.007 0.158 -0.001 0.002
-0.018 0.012 0.001 -0.649 0.000 -0.001 0.153 -0.000
-0.000 -0.000 -0.007 0.000 -0.646 0.002 -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 54.17790 54.17790 54.17790
Ewald 13189.31378-15930.61625 13173.65529 55.13367 48.54459 -94.31002
Hartree 14635.07346-13413.06646 14529.29268 3.66123 18.19182 -9.30631
E(xc) -533.66358 -534.63211 -532.77077 0.22165 0.06405 -0.23431
Local -29621.69991 27509.82966-29483.61639 -50.02188 -56.79302 86.77047
n-local 695.68522 692.49924 686.91732 1.48894 0.02010 -4.77987
augment -87.50693 -83.21676 -86.09655 -0.61628 -0.36957 1.39626
Kinetic 1670.00396 1698.85838 1653.09824 -11.05163 -9.49103 21.25337
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.3838999 -6.1664063 -5.3422885 -1.1843089 0.1669412 0.7895956
in kB 2.1083915 -9.3946088 -8.1390535 -1.8043116 0.2543374 1.2029603
external PRESSURE = -5.1417569 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
-----------------------------------------------------------------------------------------------
0.868E-01 0.923E+02 0.359E+01 -.575E-01 -.925E+02 -.375E+01 -.412E-01 0.177E+00 0.152E+00 0.679E-03 0.170E-02 -.197E-03
-.213E+00 0.888E+01 -.252E+00 0.251E+00 -.893E+01 0.371E-01 -.626E-01 0.407E-01 0.144E+00 0.292E-03 0.505E-03 -.146E-04
0.455E+00 0.895E+02 -.378E+01 -.424E+00 -.900E+02 0.386E+01 -.402E-01 0.536E+00 -.503E-01 -.357E-03 0.158E-02 0.113E-03
0.955E+00 0.799E+01 0.218E+01 -.814E+00 -.801E+01 -.161E+01 -.144E+00 0.463E-01 -.609E+00 -.107E-02 0.682E-04 -.634E-03
0.256E+02 -.314E+03 0.354E+02 -.248E+02 0.316E+03 -.336E+02 -.910E+00 -.188E+01 -.187E+01 -.276E-02 -.116E-02 -.120E-02
-.127E+02 -.322E+03 -.410E+02 0.115E+02 0.325E+03 0.392E+02 0.107E+01 -.240E+01 0.173E+01 -.902E-03 -.933E-03 0.117E-02
-.110E+01 -.169E+03 -.823E+01 0.122E+01 0.169E+03 0.721E+01 -.114E+00 0.298E-02 0.104E+01 -.194E-02 -.176E-02 0.124E-03
-.192E+01 -.183E+03 0.127E+02 0.180E+01 0.182E+03 -.106E+02 0.128E+00 0.614E+00 -.220E+01 -.976E-03 -.207E-02 -.434E-03
-.115E+01 -.764E+02 -.845E+00 0.112E+01 0.771E+02 0.639E+00 0.783E-02 -.666E+00 0.205E+00 -.415E-03 0.316E-04 0.620E-03
0.203E+01 0.187E+03 0.498E+02 -.209E+01 -.186E+03 -.516E+02 0.797E-01 -.133E+01 0.174E+01 0.190E-03 0.499E-02 -.699E-03
0.116E+01 -.820E+02 -.361E+01 -.141E+01 0.816E+02 0.306E+01 0.224E+00 0.415E+00 0.548E+00 -.137E-02 -.103E-02 -.268E-05
0.227E+01 0.186E+03 -.502E+02 -.235E+01 -.185E+03 0.519E+02 0.885E-01 -.132E+01 -.172E+01 0.151E-03 0.508E-02 0.971E-03
0.774E-01 0.944E+02 0.274E+01 -.877E-01 -.946E+02 -.298E+01 0.297E-01 0.172E+00 0.236E+00 -.642E-03 0.719E-03 0.185E-03
0.112E+00 0.139E+02 -.803E+00 -.122E+00 -.137E+02 0.421E+00 0.780E-02 -.152E+00 0.346E+00 -.171E-03 0.219E-03 -.905E-04
-.248E+00 0.911E+02 -.323E+01 0.242E+00 -.916E+02 0.342E+01 0.631E-02 0.468E+00 -.161E+00 0.401E-03 0.163E-02 0.240E-03
-.117E+01 0.107E+02 0.110E+01 0.979E+00 -.105E+02 -.798E+00 0.156E+00 -.231E+00 -.267E+00 0.960E-03 0.110E-02 -.662E-03
-.411E+02 -.256E+03 0.690E+01 0.437E+02 0.254E+03 -.733E+01 -.263E+01 0.190E+01 0.386E+00 0.184E-02 -.825E-02 -.767E-03
0.452E+01 -.124E+03 0.575E+02 -.501E+01 0.123E+03 -.577E+02 0.501E+00 0.129E+01 0.364E-01 0.319E-02 0.354E-02 0.202E-02
-.310E+00 -.171E+03 0.441E+01 0.803E+00 0.171E+03 -.364E+01 -.571E+00 -.515E+00 -.694E+00 -.632E-04 -.749E-03 -.765E-03
0.121E+01 -.663E+02 -.285E+00 -.113E+01 0.670E+02 0.326E-01 -.105E+00 -.699E+00 0.253E+00 0.803E-03 -.487E-03 0.913E-03
0.160E+01 0.187E+03 0.487E+02 -.171E+01 -.186E+03 -.504E+02 0.151E+00 -.138E+01 0.170E+01 -.267E-03 0.387E-02 -.348E-04
-.107E+01 -.771E+02 -.276E+01 0.131E+01 0.768E+02 0.237E+01 -.294E+00 0.314E+00 0.401E+00 0.961E-03 0.930E-03 0.651E-03
0.190E+01 0.187E+03 -.498E+02 -.196E+01 -.185E+03 0.515E+02 0.901E-01 -.147E+01 -.170E+01 -.101E-03 0.445E-02 0.996E-03
-.390E+02 -.424E+03 0.177E+01 0.684E+02 0.446E+03 -.654E+01 -.296E+02 -.215E+02 0.499E+01 0.909E-02 0.124E-01 -.180E-01
0.981E+01 -.630E+03 0.920E+01 -.113E+02 0.655E+03 -.390E+02 0.168E+01 -.245E+02 0.298E+02 -.145E-01 -.227E-01 0.987E-02
-.255E+02 0.614E+03 0.502E+02 0.490E+02 -.635E+03 -.566E+02 -.235E+02 0.213E+02 0.636E+01 0.173E-03 0.662E-02 -.202E-02
-.262E+02 0.608E+03 -.494E+02 0.500E+02 -.628E+03 0.552E+02 -.237E+02 0.207E+02 -.578E+01 0.335E-02 0.841E-02 -.613E-03
-.267E+02 0.619E+03 0.506E+02 0.503E+02 -.641E+03 -.578E+02 -.235E+02 0.219E+02 0.707E+01 0.186E-02 0.742E-02 0.256E-02
-.257E+02 0.610E+03 -.494E+02 0.495E+02 -.630E+03 0.557E+02 -.238E+02 0.204E+02 -.627E+01 0.231E-02 0.762E-02 -.147E-02
-.181E+02 -.645E+03 0.797E+02 0.116E+02 0.656E+03 -.119E+03 0.626E+01 -.115E+02 0.396E+02 -.167E-01 -.106E-02 -.140E-02
0.630E+02 -.224E+03 -.376E+02 -.648E+02 0.221E+03 0.393E+02 0.179E+01 0.282E+01 -.170E+01 0.188E-02 0.407E-02 -.259E-02
0.422E+02 0.106E+03 -.304E+02 -.476E+02 -.106E+03 0.350E+02 0.535E+01 0.683E+00 -.463E+01 -.864E-03 0.576E-03 0.509E-03
0.423E+02 0.105E+03 0.296E+02 -.477E+02 -.106E+03 -.342E+02 0.536E+01 0.720E+00 0.458E+01 -.689E-03 0.638E-03 -.677E-03
0.423E+02 0.106E+03 -.315E+02 -.477E+02 -.107E+03 0.364E+02 0.537E+01 0.623E+00 -.476E+01 -.376E-04 0.648E-03 0.404E-04
0.430E+02 0.107E+03 0.304E+02 -.484E+02 -.108E+03 -.351E+02 0.541E+01 0.851E+00 0.465E+01 -.932E-03 0.537E-03 -.786E-03
0.382E+02 -.942E+02 -.730E+02 -.421E+02 0.940E+02 0.802E+02 0.393E+01 0.307E+00 -.718E+01 -.264E-02 -.130E-02 0.532E-02
-.631E+02 -.132E+03 -.438E+02 0.697E+02 0.135E+03 0.487E+02 -.636E+01 -.298E+01 -.472E+01 -.913E-03 0.115E-03 -.672E-03
0.546E+02 -.653E+02 -.532E+02 -.599E+02 0.658E+02 0.582E+02 0.559E+01 -.431E+00 -.520E+01 0.313E-02 0.779E-04 -.266E-02
-----------------------------------------------------------------------------------------------
0.921E+02 -.235E+02 -.565E+02 0.711E-14 0.114E-12 0.355E-13 -.921E+02 0.235E+02 0.565E+02 -.171E-01 0.381E-01 -.101E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.31446 6.25141 1.97223 -0.010707 -0.021106 -0.004619
1.34735 8.21545 0.66440 -0.023908 -0.012951 -0.071117
3.22116 6.27432 3.37627 -0.009718 0.011417 0.028539
3.26519 8.23095 4.71736 -0.004538 0.026068 -0.036973
1.30375 14.19150 1.58630 -0.072079 0.022973 -0.028456
2.44023 14.30323 4.04328 -0.080741 -0.009472 -0.017271
1.38764 12.02008 0.69457 0.001999 -0.089404 0.017557
3.26660 12.15224 4.73070 -0.000387 0.035094 -0.045848
1.36900 10.12276 2.05846 -0.013724 -0.007867 -0.000605
1.28751 4.25924 0.65055 0.018194 0.007527 -0.000081
3.30952 10.19144 3.37247 -0.021410 -0.020247 -0.001655
3.20226 4.27660 4.68570 0.008925 -0.029086 0.009649
5.13888 6.22211 1.99147 0.019293 0.042938 -0.006053
5.17614 8.16321 0.66002 -0.002067 0.020799 -0.036489
7.06446 6.25580 3.36886 0.001214 0.020238 0.028423
7.09003 8.20441 4.71353 -0.032964 -0.015299 0.035163
0.11861 14.07765 3.57708 -0.088454 -0.041437 -0.046618
5.22486 12.09140 0.63997 0.019199 -0.090289 -0.131180
7.17092 12.09759 4.70301 -0.077000 -0.026752 0.076107
5.20170 10.12115 1.96387 -0.020487 -0.032785 0.001409
5.11588 4.24786 0.65113 0.038482 -0.026293 0.031642
7.09263 10.14578 3.37060 -0.050856 -0.006568 0.010071
7.03343 4.26794 4.68720 0.034706 -0.031996 0.001585
5.32301 13.35676 1.74245 -0.228645 0.143087 0.194857
6.69091 15.32832 3.84411 0.153710 0.007187 0.035391
1.34762 2.94628 1.71882 0.017693 0.051752 -0.015216
3.26867 2.97657 3.60221 0.003447 0.053245 0.039037
5.17597 2.91512 1.69644 0.096311 0.079556 -0.069495
7.09427 2.95955 3.61195 0.037249 0.019146 0.029362
3.69843 16.11947 1.73372 -0.214230 -0.166301 -0.107382
2.86676 15.22696 2.30531 0.012738 -0.022437 0.018944
0.57954 2.88068 2.36350 0.016666 -0.012975 0.017179
2.49597 2.90519 2.96327 0.020444 -0.025007 -0.031113
4.41765 2.85926 2.34876 -0.061080 -0.016412 0.067680
6.32666 2.87152 2.97268 -0.004835 0.009492 -0.027513
6.23780 15.26776 4.70507 0.006806 0.075371 0.066260
4.41721 16.44865 2.29637 0.239164 0.052415 0.214563
4.58598 13.38928 2.40194 0.271590 0.026379 -0.245734
-----------------------------------------------------------------------------------
total drift: -0.019884 -0.001927 0.014506
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -207.9534938916 eV
energy without entropy= -207.9555240738 energy(sigma->0) = -207.95417062
d Force = 0.3098017E-02[ 0.274E-02, 0.346E-02] d Energy = 0.3139343E-02-0.413E-04
d Force =-0.6444079E+01[-0.644E+01,-0.645E+01] d Ewald =-0.6444074E+01-0.448E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.003139 1 .order -0.003098 -0.003457 -0.002739
(g-gl).g = 0.427E-01 g.g = 0.375E-01 gl.gl = 0.221E-01
g(Force) = 0.375E-01 g(Stress)= 0.000E+00 ortho =-0.302E-02
gamma = 1.93719
trial = 0.10920
opt step = 0.31721 (harmonic = 0.52597) maximal distance =0.01627306
next E = -207.956388 (d E = -0.00603)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.9399105E-03 (-0.1767020E+00)
number of electron 143.9999955 magnetization
augmentation part -0.5722890 magnetization
free energy = -0.207952547699E+03 energy without entropy= -0.207954584390E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 2) ---------------------------------------
eigenvalue-minimisations : 828
total energy-change (2. order) :-0.5154648E-02 (-0.5660394E-02)
number of electron 143.9999955 magnetization
augmentation part -0.5726789 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8387
0.8387
free energy = -0.207957702346E+03 energy without entropy= -0.207959738552E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 3) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) : 0.1339509E-03 (-0.8548276E-04)
number of electron 143.9999955 magnetization
augmentation part -0.5730255 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5334
1.0594 2.0075
free energy = -0.207957568395E+03 energy without entropy= -0.207959604342E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 4) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) : 0.1146109E-04 (-0.1062999E-03)
number of electron 143.9999955 magnetization
augmentation part -0.5725387 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2771
2.1728 1.0100 0.6484
free energy = -0.207957556934E+03 energy without entropy= -0.207959592388E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 5) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.2181648E-04 (-0.3806138E-04)
number of electron 143.9999955 magnetization
augmentation part -0.5721879 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2199
2.3320 0.9356 0.8060 0.8060
free energy = -0.207957578751E+03 energy without entropy= -0.207959614241E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 6) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) : 0.1455889E-04 (-0.9594550E-05)
number of electron 143.9999955 magnetization
augmentation part -0.5724048 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2183
2.3831 0.8916 0.8916 0.9626 0.9626
free energy = -0.207957564192E+03 energy without entropy= -0.207959599652E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 7) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.1552435E-06 (-0.3657713E-05)
number of electron 143.9999955 magnetization
augmentation part -0.5724048 magnetization
free energy = -0.207957564037E+03 energy without entropy= -0.207959599587E+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 -88.6339 2 -88.6683 3 -88.6481 4 -88.6832 5 -88.3661
6 -88.4417 7 -88.5456 8 -88.6326 9 -88.5640 10 -89.0278
11 -88.6896 12 -89.0257 13 -88.6265 14 -88.6222 15 -88.6381
16 -88.6543 17 -89.1179 18 -89.1252 19 -88.5375 20 -88.5664
21 -89.0345 22 -88.6474 23 -89.0352 24 -76.0071 25 -75.9793
26 -75.8611 27 -75.8558 28 -75.8465 29 -75.8811 30 -76.9139
31 -32.9503 32 -39.2013 33 -39.1911 34 -39.2355 35 -39.2518
36 -40.1115 37 -40.6693 38 -39.9660
E-fermi : 0.5647 XC(G=0): -5.5965 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.4224 2.00000
2 -20.5867 2.00000
3 -20.2914 2.00000
4 -20.2156 2.00000
5 -20.0646 2.00000
6 -20.0591 2.00000
7 -19.5721 2.00000
8 -11.2416 2.00000
9 -10.7807 2.00000
10 -10.2889 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 54.17790 54.17790 54.17790
Ewald 13200.35654-15942.95310 13187.19013 55.24669 48.62209 -94.31581
Hartree 14647.21275-13425.83709 14542.46915 3.49945 18.37006 -9.31666
E(xc) -533.68749 -534.66124 -532.78850 0.22185 0.06694 -0.22800
Local -29645.07868 27534.88542-29510.06836 -49.98097 -57.02573 86.87188
n-local 695.61221 692.60499 686.93177 1.47713 0.00065 -4.81259
augment -87.48525 -83.21973 -86.11541 -0.61273 -0.37747 1.38810
Kinetic 1670.35255 1699.03045 1652.83407 -10.96669 -9.56056 21.04333
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.4605485 -5.9723957 -5.3692535 -1.1153000 0.0959733 0.6302594
in kB 2.2251666 -9.0990308 -8.1801349 -1.6991756 0.1462167 0.9602093
external PRESSURE = -5.0179997 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)
-----------------------------------------------------------------------------------
1.31761 6.25159 1.97345 -0.020570 -0.015514 -0.006351
1.34867 8.21458 0.66499 -0.030151 -0.002314 -0.071302
3.22368 6.27469 3.37668 -0.012467 0.015260 0.031704
3.26501 8.23122 4.71643 0.004990 0.025862 -0.022600
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2.43622 14.30207 4.04344 -0.103406 -0.001261 -0.023710
1.38558 12.01844 0.69713 -0.011622 -0.064417 -0.017688
3.26095 12.15244 4.72816 0.025610 0.024827 -0.019112
1.36855 10.12295 2.05869 -0.019232 -0.034398 -0.000494
1.29112 4.26158 0.65124 0.010585 -0.016176 0.008437
3.30732 10.19127 3.37262 -0.014658 -0.018037 0.001709
3.20562 4.27861 4.68625 0.000639 -0.043483 -0.000158
5.14050 6.22189 1.99260 0.023506 0.064613 -0.014380
5.17581 8.16477 0.66081 -0.000109 0.012049 -0.038304
7.06673 6.25559 3.36871 -0.002980 0.025224 0.040972
7.09089 8.20388 4.71453 -0.035564 -0.020705 0.032903
0.11306 14.07029 3.57486 -0.056100 -0.019820 -0.069106
5.22247 12.09273 0.63701 -0.006360 -0.098802 -0.126784
7.16773 12.09257 4.70197 -0.048824 -0.025745 0.093758
5.19986 10.12314 1.96537 -0.019544 -0.030343 -0.018666
5.11862 4.24995 0.65183 0.035130 -0.051195 0.038373
7.09161 10.14305 3.36937 -0.046067 -0.008093 0.017710
7.03652 4.26879 4.68884 0.033283 -0.035560 -0.024087
5.32278 13.36214 1.73517 -0.188778 0.134850 0.152146
6.68349 15.31906 3.84497 0.121591 0.007877 0.084649
1.34788 2.94702 1.71797 0.048638 0.051098 -0.029178
3.27012 2.97873 3.60200 0.025182 0.054510 0.059860
5.17733 2.91690 1.69768 0.131045 0.086407 -0.108640
7.09594 2.96153 3.61141 0.058102 0.019491 0.057708
3.69240 16.11915 1.73572 -0.053830 -0.041384 -0.113840
2.86460 15.22949 2.30769 -0.113951 -0.153472 0.067203
0.58143 2.87972 2.36360 -0.000288 -0.002683 0.023091
2.49854 2.90499 2.96304 0.000630 -0.016823 -0.037218
4.41954 2.85981 2.34865 -0.091468 -0.013351 0.092962
6.32834 2.87207 2.97310 -0.018781 0.015776 -0.035638
6.24559 15.26634 4.71574 0.028185 0.075960 0.014962
4.41791 16.44359 2.29523 0.183940 0.036341 0.168793
4.58854 13.39641 2.39542 0.229957 0.028621 -0.207567
-----------------------------------------------------------------------------------
total drift: -0.024686 -0.004453 0.001900
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -207.9575640366 eV
energy without entropy= -207.9595995869 energy(sigma->0) = -207.95824255
d Force = 0.4090853E-02[ 0.296E-02, 0.522E-02] d Energy = 0.4070145E-02 0.207E-04
d Force =-0.1224080E+02[-0.122E+02,-0.123E+02] d Ewald =-0.1224076E+02-0.397E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1936012E-01 (-0.7072332E+00)
number of electron 143.9999966 magnetization
augmentation part -0.5703605 magnetization
free energy = -0.207938204074E+03 energy without entropy= -0.207940254498E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 2) ---------------------------------------
eigenvalue-minimisations : 828
total energy-change (2. order) :-0.2074219E-01 (-0.2259581E-01)
number of electron 143.9999966 magnetization
augmentation part -0.5710821 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8280
0.8280
free energy = -0.207958946263E+03 energy without entropy= -0.207960994883E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 3) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) : 0.6173728E-03 (-0.3329036E-03)
number of electron 143.9999966 magnetization
augmentation part -0.5715121 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5525
1.0508 2.0541
free energy = -0.207958328890E+03 energy without entropy= -0.207960377057E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 4) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1260864E-03 (-0.4122816E-03)
number of electron 143.9999966 magnetization
augmentation part -0.5714531 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2750
2.1682 1.0127 0.6441
free energy = -0.207958202804E+03 energy without entropy= -0.207960249824E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 5) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.7374091E-04 (-0.1429111E-03)
number of electron 143.9999966 magnetization
augmentation part -0.5707633 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2225
2.3164 0.9256 0.8241 0.8241
free energy = -0.207958276544E+03 energy without entropy= -0.207960323567E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 6) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.4515377E-04 (-0.3881707E-04)
number of electron 143.9999966 magnetization
augmentation part -0.5709203 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2143
2.3860 0.8881 0.8881 0.9546 0.9546
free energy = -0.207958231391E+03 energy without entropy= -0.207960278391E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 7) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.9162522E-06 (-0.1084032E-04)
number of electron 143.9999966 magnetization
augmentation part -0.5711203 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2584
2.4852 1.2562 1.2562 0.8330 0.8599 0.8599
free energy = -0.207958232307E+03 energy without entropy= -0.207960279505E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 8) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1752574E-05 (-0.1497481E-05)
number of electron 143.9999966 magnetization
augmentation part -0.5711203 magnetization
free energy = -0.207958234060E+03 energy without entropy= -0.207960281300E+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 -88.6282 2 -88.6618 3 -88.6414 4 -88.6752 5 -88.3643
6 -88.4360 7 -88.5367 8 -88.6198 9 -88.5554 10 -89.0200
11 -88.6790 12 -89.0216 13 -88.6205 14 -88.6165 15 -88.6288
16 -88.6446 17 -89.1077 18 -89.1199 19 -88.5236 20 -88.5614
21 -89.0299 22 -88.6373 23 -89.0274 24 -76.0096 25 -75.9697
26 -75.8420 27 -75.8466 28 -75.8364 29 -75.8647 30 -76.9641
31 -32.9571 32 -39.1951 33 -39.1984 34 -39.2520 35 -39.2474
36 -40.0597 37 -40.6676 38 -39.9999
E-fermi : 0.5691 XC(G=0): -5.5991 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.4860 2.00000
2 -20.5764 2.00000
3 -20.2914 2.00000
4 -20.2014 2.00000
5 -20.0552 2.00000
6 -20.0472 2.00000
7 -19.5608 2.00000
8 -11.2379 2.00000
9 -10.7726 2.00000
10 -10.2828 2.00000
11 -9.7273 2.00000
12 -9.3947 2.00000
13 -9.2232 2.00000
14 -9.1882 2.00000
15 -8.9598 2.00000
16 -8.8241 2.00000
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18 -8.4600 2.00000
19 -8.1651 2.00000
20 -8.0418 2.00000
21 -7.9946 2.00000
22 -7.8223 2.00000
23 -7.5249 2.00000
24 -7.1634 2.00000
25 -7.0224 2.00000
26 -6.7609 2.00000
27 -6.4887 2.00000
28 -6.2800 2.00000
29 -6.2304 2.00000
30 -5.8905 2.00000
31 -5.6442 2.00000
32 -5.6098 2.00000
33 -5.3441 2.00000
34 -5.2370 2.00000
35 -5.0455 2.00000
36 -4.7012 2.00000
37 -4.6731 2.00000
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49 -3.3651 2.00000
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51 -2.9495 2.00000
52 -2.9453 2.00000
53 -2.8484 2.00000
54 -2.6023 2.00000
55 -2.4733 2.00000
56 -2.4227 2.00000
57 -2.2222 2.00000
58 -2.0887 2.00000
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60 -1.9153 2.00000
61 -1.6437 2.00000
62 -1.5472 2.00000
63 -1.4478 2.00000
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65 -1.2031 2.00000
66 -1.1294 2.00000
67 -0.8337 2.00000
68 -0.5462 2.00000
69 -0.4442 2.00000
70 -0.2763 2.00000
71 0.0478 2.00142
72 0.4015 1.99832
73 1.4166 -0.00000
74 1.4786 -0.00000
75 1.6214 -0.00000
76 1.6578 -0.00000
77 1.8515 -0.00000
78 1.8706 -0.00000
79 1.9949 -0.00000
80 2.0677 -0.00000
81 2.2158 -0.00000
82 2.4505 -0.00000
83 2.6889 -0.00000
84 2.8459 -0.00000
85 2.9888 -0.00000
86 3.2307 -0.00000
87 3.2721 -0.00000
88 3.3539 -0.00000
89 3.3753 -0.00000
90 3.4510 -0.00000
91 3.6069 -0.00000
92 3.6653 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.4858 2.00000
2 -20.4222 2.00000
3 -20.4185 2.00000
4 -20.2911 2.00000
5 -20.2014 2.00000
6 -19.7091 2.00000
7 -19.6886 2.00000
8 -10.8727 2.00000
9 -10.6485 2.00000
10 -10.4872 2.00000
11 -10.0307 2.00000
12 -9.9123 2.00000
13 -9.5504 2.00000
14 -9.3005 2.00000
15 -9.0161 2.00000
16 -8.6227 2.00000
17 -8.3756 2.00000
18 -8.2800 2.00000
19 -8.2516 2.00000
20 -8.0736 2.00000
21 -7.7780 2.00000
22 -7.4008 2.00000
23 -7.3377 2.00000
24 -7.2151 2.00000
25 -7.0849 2.00000
26 -6.6946 2.00000
27 -6.4021 2.00000
28 -6.3826 2.00000
29 -6.3255 2.00000
30 -5.9864 2.00000
31 -5.7759 2.00000
32 -5.5078 2.00000
33 -5.2568 2.00000
34 -5.0752 2.00000
35 -4.7144 2.00000
36 -4.6713 2.00000
37 -4.2551 2.00000
38 -4.2474 2.00000
39 -4.1998 2.00000
40 -4.0846 2.00000
41 -4.0192 2.00000
42 -3.8376 2.00000
43 -3.7933 2.00000
44 -3.7432 2.00000
45 -3.6539 2.00000
46 -3.5941 2.00000
47 -3.5100 2.00000
48 -3.4051 2.00000
49 -3.2352 2.00000
50 -3.2276 2.00000
51 -2.9761 2.00000
52 -2.8538 2.00000
53 -2.7510 2.00000
54 -2.7092 2.00000
55 -2.6039 2.00000
56 -2.5647 2.00000
57 -2.3459 2.00000
58 -2.2090 2.00000
59 -2.0389 2.00000
60 -2.0297 2.00000
61 -2.0029 2.00000
62 -1.8806 2.00000
63 -1.7650 2.00000
64 -1.5730 2.00000
65 -1.3896 2.00000
66 -1.1784 2.00000
67 -1.1734 2.00000
68 -1.1115 2.00000
69 -1.0413 2.00000
70 -0.7027 2.00000
71 -0.4760 2.00000
72 -0.3628 2.00000
73 1.4420 -0.00000
74 1.5172 -0.00000
75 1.6711 -0.00000
76 1.8461 -0.00000
77 2.1062 -0.00000
78 2.2656 -0.00000
79 2.4014 -0.00000
80 2.8097 -0.00000
81 2.9383 -0.00000
82 3.0629 -0.00000
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84 3.3649 -0.00000
85 3.4584 -0.00000
86 3.5132 -0.00000
87 3.6222 -0.00000
88 3.6725 -0.00000
89 3.8409 -0.00000
90 3.8819 -0.00000
91 3.9822 -0.00000
92 4.2261 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.4856 2.00000
2 -20.5450 2.00000
3 -20.2812 2.00000
4 -20.2094 2.00000
5 -20.0532 2.00000
6 -20.0455 2.00000
7 -19.6038 2.00000
8 -10.7824 2.00000
9 -10.4021 2.00000
10 -10.0243 2.00000
11 -9.6884 2.00000
12 -9.4047 2.00000
13 -9.3097 2.00000
14 -9.2054 2.00000
15 -9.1277 2.00000
16 -9.1077 2.00000
17 -8.8914 2.00000
18 -8.7810 2.00000
19 -8.4537 2.00000
20 -8.2378 2.00000
21 -8.2122 2.00000
22 -7.8836 2.00000
23 -7.6143 2.00000
24 -7.2119 2.00000
25 -7.0893 2.00000
26 -6.8995 2.00000
27 -6.4664 2.00000
28 -6.3259 2.00000
29 -6.1119 2.00000
30 -5.7742 2.00000
31 -5.7428 2.00000
32 -5.7038 2.00000
33 -5.6567 2.00000
34 -5.3779 2.00000
35 -4.9555 2.00000
36 -4.9166 2.00000
37 -4.6910 2.00000
38 -4.6025 2.00000
39 -4.4370 2.00000
40 -4.4106 2.00000
41 -4.3712 2.00000
42 -4.1330 2.00000
43 -3.9498 2.00000
44 -3.7306 2.00000
45 -3.6747 2.00000
46 -3.5369 2.00000
47 -3.3915 2.00000
48 -3.3467 2.00000
49 -3.2522 2.00000
50 -3.0745 2.00000
51 -2.7625 2.00000
52 -2.6673 2.00000
53 -2.6199 2.00000
54 -2.4515 2.00000
55 -2.2713 2.00000
56 -2.0497 2.00000
57 -1.8737 2.00000
58 -1.7357 2.00000
59 -1.6362 2.00000
60 -1.5993 2.00000
61 -1.5364 2.00000
62 -1.2770 2.00000
63 -1.1955 2.00000
64 -1.0733 2.00000
65 -0.9478 2.00000
66 -0.7743 2.00000
67 -0.6556 2.00000
68 -0.5959 2.00000
69 -0.5646 2.00000
70 -0.3525 2.00000
71 -0.2133 2.00000
72 -0.0925 2.00003
73 1.5772 -0.00000
74 1.6599 -0.00000
75 2.0846 -0.00000
76 2.2161 -0.00000
77 2.3346 -0.00000
78 2.4085 -0.00000
79 2.4538 -0.00000
80 2.5235 -0.00000
81 2.6102 -0.00000
82 2.7464 -0.00000
83 2.7960 -0.00000
84 2.9979 -0.00000
85 3.2304 -0.00000
86 3.3268 -0.00000
87 3.4145 -0.00000
88 3.4497 -0.00000
89 3.5423 -0.00000
90 3.8115 -0.00000
91 3.9096 -0.00000
92 3.9580 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.4853 2.00000
2 -20.3980 2.00000
3 -20.3946 2.00000
4 -20.2807 2.00000
5 -20.2093 2.00000
6 -19.7370 2.00000
7 -19.7160 2.00000
8 -10.4639 2.00000
9 -10.2239 2.00000
10 -10.1277 2.00000
11 -9.7623 2.00000
12 -9.7323 2.00000
13 -9.4618 2.00000
14 -9.3133 2.00000
15 -9.1373 2.00000
16 -8.9389 2.00000
17 -8.9120 2.00000
18 -8.8832 2.00000
19 -8.8242 2.00000
20 -8.3233 2.00000
21 -8.3105 2.00000
22 -8.1091 2.00000
23 -7.6143 2.00000
24 -7.1351 2.00000
25 -7.1101 2.00000
26 -6.5873 2.00000
27 -6.3126 2.00000
28 -5.9397 2.00000
29 -5.7140 2.00000
30 -5.6317 2.00000
31 -5.4774 2.00000
32 -5.3291 2.00000
33 -5.2988 2.00000
34 -5.0992 2.00000
35 -4.9163 2.00000
36 -4.7437 2.00000
37 -4.6492 2.00000
38 -4.4787 2.00000
39 -4.3075 2.00000
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41 -4.0477 2.00000
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44 -3.9545 2.00000
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48 -3.3028 2.00000
49 -3.2623 2.00000
50 -3.1327 2.00000
51 -3.0613 2.00000
52 -3.0051 2.00000
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54 -2.7077 2.00000
55 -2.6700 2.00000
56 -2.4990 2.00000
57 -2.3131 2.00000
58 -2.1397 2.00000
59 -2.0620 2.00000
60 -1.9287 2.00000
61 -1.7180 2.00000
62 -1.4937 2.00000
63 -1.4522 2.00000
64 -1.3575 2.00000
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66 -1.0369 2.00000
67 -0.9595 2.00000
68 -0.8557 2.00000
69 -0.5997 2.00000
70 -0.4975 2.00000
71 -0.3321 2.00000
72 -0.0521 2.00010
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74 2.0798 -0.00000
75 2.4459 -0.00000
76 2.5526 -0.00000
77 2.5853 -0.00000
78 2.7343 -0.00000
79 2.8043 -0.00000
80 2.9101 -0.00000
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82 3.0944 -0.00000
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84 3.4474 -0.00000
85 3.5307 -0.00000
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88 3.9353 -0.00000
89 4.0169 -0.00000
90 4.0960 -0.00000
91 4.1533 -0.00000
92 4.2685 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.050 26.582 0.001 0.001 -0.000 0.001 0.001 -0.000
26.582 37.096 0.001 0.001 -0.000 0.002 0.001 -0.000
0.001 0.001 4.274 -0.000 -0.000 7.970 -0.001 -0.000
0.001 0.001 -0.000 4.274 0.000 -0.001 7.970 0.000
-0.000 -0.000 -0.000 0.000 4.274 -0.000 0.000 7.969
0.001 0.002 7.970 -0.001 -0.000 14.870 -0.001 -0.000
0.001 0.001 -0.001 7.970 0.000 -0.001 14.870 0.000
-0.000 -0.000 -0.000 0.000 7.969 -0.000 0.000 14.869
total augmentation occupancy for first ion, spin component: 1
5.587 -2.095 0.026 0.052 0.003 -0.009 -0.016 -0.001
-2.095 0.899 -0.025 -0.044 0.000 0.007 0.011 0.000
0.026 -0.025 2.986 0.005 0.019 -0.671 0.000 -0.007
0.052 -0.044 0.005 2.907 0.004 0.000 -0.652 -0.001
0.003 0.000 0.019 0.004 2.924 -0.007 -0.001 -0.650
-0.009 0.007 -0.671 0.000 -0.007 0.159 -0.000 0.002
-0.016 0.011 0.000 -0.652 -0.001 -0.000 0.154 0.000
-0.001 0.000 -0.007 -0.001 -0.650 0.002 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 54.17790 54.17790 54.17790
Ewald 13222.43796-15967.55853 13214.06184 55.48370 48.77479 -94.18611
Hartree 14671.36862-13451.28355 14568.73446 3.16041 18.71033 -9.33075
E(xc) -533.72664 -534.71099 -532.81620 0.22252 0.07299 -0.21489
Local -29691.66110 27584.88193-29562.74009 -49.86613 -57.46032 86.97519
n-local 695.42336 692.79517 686.94277 1.42377 -0.04101 -4.87083
augment -87.44038 -83.22616 -86.14935 -0.60694 -0.39341 1.36933
Kinetic 1671.02955 1699.36332 1652.33921 -10.80906 -9.70888 20.58643
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.6092568 -5.5609115 -5.4494588 -0.9917298 -0.0455154 0.3283756
in kB 2.4517258 -8.4721286 -8.3023290 -1.5109146 -0.0693434 0.5002849
external PRESSURE = -4.7742439 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
-----------------------------------------------------------------------------------------------
0.237E+00 0.924E+02 0.345E+01 -.198E+00 -.927E+02 -.363E+01 -.792E-01 0.215E+00 0.184E+00 0.143E-03 -.121E-03 0.286E-07
-.113E+00 0.900E+01 -.279E+00 0.157E+00 -.905E+01 0.503E-01 -.836E-01 0.706E-01 0.152E+00 0.177E-03 -.362E-03 -.100E-04
0.378E+00 0.896E+02 -.379E+01 -.344E+00 -.901E+02 0.389E+01 -.466E-01 0.546E+00 -.591E-01 0.179E-03 -.101E-03 -.584E-05
0.692E+00 0.792E+01 0.205E+01 -.564E+00 -.794E+01 -.147E+01 -.104E+00 0.427E-01 -.567E+00 0.112E-03 -.263E-03 0.468E-04
0.249E+02 -.316E+03 0.349E+02 -.242E+02 0.317E+03 -.331E+02 -.793E+00 -.180E+01 -.173E+01 -.330E-03 0.357E-02 0.134E-03
-.122E+02 -.323E+03 -.404E+02 0.111E+02 0.325E+03 0.388E+02 0.985E+00 -.230E+01 0.160E+01 -.305E-05 0.300E-02 -.506E-04
-.122E+01 -.169E+03 -.814E+01 0.139E+01 0.169E+03 0.713E+01 -.204E+00 0.939E-01 0.915E+00 0.637E-03 0.218E-03 0.391E-04
-.229E+01 -.183E+03 0.126E+02 0.213E+01 0.183E+03 -.105E+02 0.252E+00 0.557E+00 -.208E+01 -.212E-03 0.347E-03 -.526E-04
-.108E+01 -.763E+02 -.764E+00 0.109E+01 0.770E+02 0.549E+00 -.448E-01 -.784E+00 0.213E+00 0.362E-03 -.430E-03 -.551E-04
0.153E+01 0.187E+03 0.497E+02 -.163E+01 -.186E+03 -.514E+02 0.778E-01 -.140E+01 0.173E+01 0.123E-03 -.733E-03 0.661E-03
0.736E+00 -.822E+02 -.359E+01 -.101E+01 0.818E+02 0.305E+01 0.272E+00 0.384E+00 0.547E+00 0.383E-04 -.334E-03 0.660E-04
0.203E+01 0.186E+03 -.502E+02 -.213E+01 -.185E+03 0.519E+02 0.771E-01 -.143E+01 -.174E+01 0.267E-03 -.710E-03 -.728E-03
-.143E+00 0.943E+02 0.282E+01 0.124E+00 -.944E+02 -.307E+01 0.503E-01 0.271E+00 0.209E+00 -.245E-04 -.167E-03 0.110E-03
0.775E-01 0.137E+02 -.847E+00 -.838E-01 -.135E+02 0.456E+00 0.820E-02 -.187E+00 0.349E+00 -.110E-03 -.109E-03 0.533E-04
-.218E+00 0.913E+02 -.313E+01 0.205E+00 -.917E+02 0.339E+01 0.340E-02 0.491E+00 -.195E+00 -.577E-04 -.137E-03 0.827E-04
-.959E+00 0.109E+02 0.822E+00 0.773E+00 -.107E+02 -.565E+00 0.133E+00 -.251E+00 -.228E+00 -.120E-03 -.428E-03 -.198E-04
-.422E+02 -.255E+03 0.791E+01 0.447E+02 0.253E+03 -.828E+01 -.252E+01 0.192E+01 0.265E+00 -.249E-02 0.587E-02 0.571E-03
0.568E+01 -.124E+03 0.564E+02 -.610E+01 0.123E+03 -.567E+02 0.370E+00 0.125E+01 0.137E+00 -.564E-03 -.207E-02 -.272E-02
-.757E+00 -.169E+03 0.411E+01 0.117E+01 0.170E+03 -.343E+01 -.407E+00 -.543E+00 -.553E+00 -.393E-03 0.408E-03 -.240E-03
0.139E+01 -.673E+02 -.164E+00 -.130E+01 0.679E+02 -.682E-01 -.110E+00 -.640E+00 0.171E+00 -.340E-03 -.102E-02 -.208E-03
0.135E+01 0.188E+03 0.488E+02 -.146E+01 -.186E+03 -.504E+02 0.143E+00 -.149E+01 0.169E+01 0.807E-05 -.307E-03 0.475E-03
-.862E+00 -.764E+02 -.241E+01 0.109E+01 0.761E+02 0.209E+01 -.265E+00 0.262E+00 0.347E+00 -.248E-03 -.647E-03 0.125E-03
0.171E+01 0.188E+03 -.499E+02 -.175E+01 -.186E+03 0.516E+02 0.704E-01 -.156E+01 -.174E+01 0.852E-04 -.512E-03 -.637E-03
-.385E+02 -.425E+03 0.315E+01 0.681E+02 0.447E+03 -.866E+01 -.297E+02 -.214E+02 0.559E+01 -.116E-02 0.903E-02 -.115E-01
0.119E+02 -.629E+03 0.946E+01 -.155E+02 0.652E+03 -.396E+02 0.363E+01 -.233E+02 0.304E+02 -.893E-02 0.130E-02 0.302E-03
-.255E+02 0.615E+03 0.505E+02 0.489E+02 -.636E+03 -.571E+02 -.232E+02 0.212E+02 0.659E+01 0.110E-02 -.106E-04 -.118E-02
-.258E+02 0.608E+03 -.496E+02 0.496E+02 -.628E+03 0.556E+02 -.237E+02 0.205E+02 -.585E+01 0.323E-02 0.132E-02 -.434E-03
-.268E+02 0.620E+03 0.511E+02 0.506E+02 -.641E+03 -.584E+02 -.236E+02 0.217E+02 0.711E+01 0.135E-02 0.106E-02 0.218E-02
-.258E+02 0.610E+03 -.497E+02 0.497E+02 -.630E+03 0.559E+02 -.239E+02 0.201E+02 -.610E+01 0.257E-02 0.167E-02 -.977E-03
-.181E+02 -.648E+03 0.798E+02 0.118E+02 0.661E+03 -.119E+03 0.658E+01 -.124E+02 0.394E+02 -.768E-02 0.366E-02 0.364E-02
0.649E+02 -.223E+03 -.396E+02 -.669E+02 0.219E+03 0.415E+02 0.160E+01 0.273E+01 -.172E+01 -.143E-02 0.278E-02 0.106E-02
0.420E+02 0.107E+03 -.308E+02 -.474E+02 -.107E+03 0.355E+02 0.535E+01 0.725E+00 -.468E+01 0.392E-03 -.598E-04 -.295E-03
0.425E+02 0.106E+03 0.300E+02 -.479E+02 -.107E+03 -.347E+02 0.540E+01 0.778E+00 0.463E+01 0.514E-03 -.448E-04 0.207E-03
0.427E+02 0.107E+03 -.317E+02 -.483E+02 -.107E+03 0.367E+02 0.546E+01 0.658E+00 -.482E+01 0.125E-03 -.478E-04 0.739E-04
0.432E+02 0.108E+03 0.303E+02 -.487E+02 -.108E+03 -.350E+02 0.545E+01 0.887E+00 0.466E+01 0.365E-03 -.462E-05 0.216E-03
0.340E+02 -.966E+02 -.742E+02 -.374E+02 0.965E+02 0.813E+02 0.347E+01 0.108E+00 -.725E+01 0.102E-02 0.138E-02 -.278E-02
-.641E+02 -.131E+03 -.424E+02 0.706E+02 0.133E+03 0.470E+02 -.638E+01 -.278E+01 -.453E+01 0.145E-02 0.174E-02 0.121E-02
0.547E+02 -.660E+02 -.539E+02 -.603E+02 0.665E+02 0.591E+02 0.565E+01 -.478E+00 -.533E+01 -.234E-02 0.822E-03 0.166E-02
-----------------------------------------------------------------------------------------------
0.901E+02 -.228E+02 -.577E+02 -.114E-12 0.142E-13 0.284E-13 -.902E+02 0.227E+02 0.577E+02 -.122E-01 0.296E-01 -.895E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.32389 6.25194 1.97589 -0.039784 -0.002565 -0.001771
1.35131 8.21284 0.66619 -0.038488 0.018818 -0.075994
3.22870 6.27544 3.37749 -0.011570 0.017915 0.036606
3.26465 8.23176 4.71458 0.025609 0.025152 0.007383
1.29292 14.19444 1.57712 -0.057514 0.052200 0.055570
2.42820 14.29973 4.04377 -0.142104 0.018772 -0.038539
1.38146 12.01515 0.70225 -0.033683 -0.018217 -0.089237
3.24964 12.15285 4.72309 0.086274 0.005807 0.033780
1.36765 10.12334 2.05913 -0.034418 -0.088046 -0.001494
1.29833 4.26625 0.65262 -0.016887 -0.057842 0.016602
3.30291 10.19093 3.37292 0.002841 -0.011237 0.004396
3.21236 4.28263 4.68735 -0.021376 -0.080015 -0.017183
5.14374 6.22146 1.99487 0.031894 0.112613 -0.036269
5.17514 8.16788 0.66240 0.002387 -0.004050 -0.042127
7.07128 6.25515 3.36841 -0.008326 0.029696 0.062500
7.09262 8.20282 4.71654 -0.052023 -0.032021 0.029917
0.10195 14.05557 3.57040 -0.000436 0.017529 -0.099492
5.21767 12.09539 0.63109 -0.055943 -0.113646 -0.118345
7.16136 12.08252 4.69989 0.002358 -0.030553 0.126316
5.19617 10.12713 1.96837 -0.021695 -0.026488 -0.061271
5.12411 4.25414 0.65321 0.033916 -0.094745 0.049649
7.08958 10.13760 3.36690 -0.036935 -0.009042 0.030071
7.04270 4.27049 4.69211 0.024983 -0.039001 -0.072272
5.32231 13.37290 1.72063 -0.100262 0.116008 0.068978
6.66864 15.30053 3.84668 0.052402 0.017167 0.243460
1.34840 2.94849 1.71627 0.108095 0.050185 -0.055437
3.27303 2.98304 3.60158 0.065140 0.056947 0.101495
5.18004 2.92048 1.70017 0.199326 0.098523 -0.188845
7.09929 2.96549 3.61033 0.094885 0.019829 0.115019
3.68033 16.11850 1.73971 0.281065 0.216632 -0.135416
2.86028 15.23454 2.31245 -0.368117 -0.421634 0.172992
0.58522 2.87779 2.36379 -0.033201 0.018139 0.033944
2.50367 2.90458 2.96257 -0.038235 -0.000598 -0.048985
4.42331 2.86091 2.34842 -0.152739 -0.007449 0.142683
6.33171 2.87316 2.97395 -0.046437 0.028109 -0.051371
6.26117 15.26352 4.73708 0.090458 0.078451 -0.145537
4.41933 16.43346 2.29294 0.065593 0.005403 0.074741
4.59365 13.41067 2.38239 0.142947 0.033254 -0.126519
-----------------------------------------------------------------------------------
total drift: -0.023913 -0.027968 -0.006902
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -207.9582340595 eV
energy without entropy= -207.9602812995 energy(sigma->0) = -207.95891647
d Force = 0.7531025E-03[-0.442E-02, 0.593E-02] d Energy = 0.6700229E-03 0.831E-04
d Force =-0.2434818E+02[-0.243E+02,-0.244E+02] d Ewald =-0.2434774E+02-0.440E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.2644926E-02 (-0.1290084E+00)
number of electron 143.9999963 magnetization
augmentation part -0.5715353 magnetization
free energy = -0.207955587381E+03 energy without entropy= -0.207957628342E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 2) ---------------------------------------
eigenvalue-minimisations : 828
total energy-change (2. order) :-0.3760147E-02 (-0.4132898E-02)
number of electron 143.9999963 magnetization
augmentation part -0.5710162 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8248
0.8248
free energy = -0.207959347528E+03 energy without entropy= -0.207961388778E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 3) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) : 0.1240469E-03 (-0.6118981E-04)
number of electron 143.9999963 magnetization
augmentation part -0.5708527 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5277
1.0559 1.9995
free energy = -0.207959223481E+03 energy without entropy= -0.207961265165E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 4) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.5583646E-05 (-0.9203223E-04)
number of electron 143.9999963 magnetization
augmentation part -0.5719022 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2449
2.1136 1.0077 0.6134
free energy = -0.207959217897E+03 energy without entropy= -0.207961260089E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 5) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.1142088E-04 (-0.2950609E-04)
number of electron 143.9999963 magnetization
augmentation part -0.5721641 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2364
2.3265 0.9252 0.8469 0.8469
free energy = -0.207959229318E+03 energy without entropy= -0.207961271399E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 6) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.1083726E-04 (-0.9411415E-05)
number of electron 143.9999963 magnetization
augmentation part -0.5717839 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2115
2.3653 0.8779 0.8779 0.9682 0.9682
free energy = -0.207959218481E+03 energy without entropy= -0.207961260627E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 7) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.8894131E-06 (-0.2593610E-05)
number of electron 143.9999963 magnetization
augmentation part -0.5717839 magnetization
free energy = -0.207959219370E+03 energy without entropy= -0.207961261398E+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 -88.6297 2 -88.6636 3 -88.6434 4 -88.6777 5 -88.3645
6 -88.4377 7 -88.5396 8 -88.6245 9 -88.5584 10 -89.0223
11 -88.6829 12 -89.0223 13 -88.6220 14 -88.6178 15 -88.6318
16 -88.6478 17 -89.1115 18 -89.1212 19 -88.5290 20 -88.5626
21 -89.0308 22 -88.6410 23 -89.0296 24 -76.0036 25 -75.9764
26 -75.8499 27 -75.8503 28 -75.8400 29 -75.8714 30 -76.9411
31 -32.9538 32 -39.1963 33 -39.1937 34 -39.2437 35 -39.2478
36 -40.0855 37 -40.6673 38 -39.9822
E-fermi : 0.5682 XC(G=0): -5.6070 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.4582 2.00000
2 -20.5799 2.00000
3 -20.2891 2.00000
4 -20.2091 2.00000
5 -20.0584 2.00000
6 -20.0515 2.00000
7 -19.5648 2.00000
8 -11.2385 2.00000
9 -10.7751 2.00000
10 -10.2845 2.00000
11 -9.7202 2.00000
12 -9.3875 2.00000
13 -9.2230 2.00000
14 -9.1880 2.00000
15 -8.9569 2.00000
16 -8.8228 2.00000
17 -8.6884 2.00000
18 -8.4650 2.00000
19 -8.1652 2.00000
20 -8.0387 2.00000
21 -7.9999 2.00000
22 -7.8231 2.00000
23 -7.5277 2.00000
24 -7.1670 2.00000
25 -7.0234 2.00000
26 -6.7623 2.00000
27 -6.4895 2.00000
28 -6.2820 2.00000
29 -6.2324 2.00000
30 -5.8902 2.00000
31 -5.6411 2.00000
32 -5.6097 2.00000
33 -5.3428 2.00000
34 -5.2367 2.00000
35 -5.0471 2.00000
36 -4.6916 2.00000
37 -4.6601 2.00000
38 -4.4534 2.00000
39 -4.4061 2.00000
40 -4.0333 2.00000
41 -3.8975 2.00000
42 -3.8786 2.00000
43 -3.8534 2.00000
44 -3.6912 2.00000
45 -3.5856 2.00000
46 -3.5640 2.00000
47 -3.4805 2.00000
48 -3.4508 2.00000
49 -3.3673 2.00000
50 -3.1653 2.00000
51 -2.9518 2.00000
52 -2.9462 2.00000
53 -2.8529 2.00000
54 -2.6044 2.00000
55 -2.4756 2.00000
56 -2.4237 2.00000
57 -2.2239 2.00000
58 -2.0898 2.00000
59 -2.0327 2.00000
60 -1.9225 2.00000
61 -1.6460 2.00000
62 -1.5494 2.00000
63 -1.4470 2.00000
64 -1.3695 2.00000
65 -1.2059 2.00000
66 -1.1313 2.00000
67 -0.8353 2.00000
68 -0.5497 2.00000
69 -0.4467 2.00000
70 -0.2795 2.00000
71 0.0450 2.00136
72 0.4005 1.99840
73 1.4159 -0.00000
74 1.4771 -0.00000
75 1.6194 -0.00000
76 1.6560 -0.00000
77 1.8519 -0.00000
78 1.8707 -0.00000
79 1.9945 -0.00000
80 2.0642 -0.00000
81 2.2148 -0.00000
82 2.4469 -0.00000
83 2.6852 -0.00000
84 2.8398 -0.00000
85 2.9881 -0.00000
86 3.2298 -0.00000
87 3.2699 -0.00000
88 3.3529 -0.00000
89 3.3738 -0.00000
90 3.4485 -0.00000
91 3.6084 -0.00000
92 3.6604 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.4580 2.00000
2 -20.4267 2.00000
3 -20.4212 2.00000
4 -20.2888 2.00000
5 -20.2091 2.00000
6 -19.7129 2.00000
7 -19.6926 2.00000
8 -10.8756 2.00000
9 -10.6498 2.00000
10 -10.4889 2.00000
11 -10.0295 2.00000
12 -9.9083 2.00000
13 -9.5387 2.00000
14 -9.3002 2.00000
15 -9.0188 2.00000
16 -8.6202 2.00000
17 -8.3803 2.00000
18 -8.2783 2.00000
19 -8.2481 2.00000
20 -8.0772 2.00000
21 -7.7837 2.00000
22 -7.4003 2.00000
23 -7.3396 2.00000
24 -7.2175 2.00000
25 -7.0893 2.00000
26 -6.6943 2.00000
27 -6.4025 2.00000
28 -6.3846 2.00000
29 -6.3272 2.00000
30 -5.9847 2.00000
31 -5.7783 2.00000
32 -5.5015 2.00000
33 -5.2580 2.00000
34 -5.0736 2.00000
35 -4.7101 2.00000
36 -4.6502 2.00000
37 -4.2584 2.00000
38 -4.2524 2.00000
39 -4.2018 2.00000
40 -4.0874 2.00000
41 -4.0183 2.00000
42 -3.8393 2.00000
43 -3.7962 2.00000
44 -3.7467 2.00000
45 -3.6551 2.00000
46 -3.5963 2.00000
47 -3.5112 2.00000
48 -3.4046 2.00000
49 -3.2374 2.00000
50 -3.2319 2.00000
51 -2.9772 2.00000
52 -2.8573 2.00000
53 -2.7547 2.00000
54 -2.7115 2.00000
55 -2.6062 2.00000
56 -2.5650 2.00000
57 -2.3462 2.00000
58 -2.2104 2.00000
59 -2.0410 2.00000
60 -2.0313 2.00000
61 -2.0054 2.00000
62 -1.8829 2.00000
63 -1.7681 2.00000
64 -1.5788 2.00000
65 -1.3928 2.00000
66 -1.1809 2.00000
67 -1.1734 2.00000
68 -1.1120 2.00000
69 -1.0435 2.00000
70 -0.7065 2.00000
71 -0.4763 2.00000
72 -0.3655 2.00000
73 1.4377 -0.00000
74 1.5158 -0.00000
75 1.6699 -0.00000
76 1.8448 -0.00000
77 2.1044 -0.00000
78 2.2636 -0.00000
79 2.3994 -0.00000
80 2.8064 -0.00000
81 2.9368 -0.00000
82 3.0596 -0.00000
83 3.2474 -0.00000
84 3.3655 -0.00000
85 3.4562 -0.00000
86 3.5095 -0.00000
87 3.6204 -0.00000
88 3.6691 -0.00000
89 3.8374 -0.00000
90 3.8809 -0.00000
91 3.9809 -0.00000
92 4.2243 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.4578 2.00000
2 -20.5485 2.00000
3 -20.2780 2.00000
4 -20.2179 2.00000
5 -20.0564 2.00000
6 -20.0497 2.00000
7 -19.6078 2.00000
8 -10.7834 2.00000
9 -10.4050 2.00000
10 -10.0228 2.00000
11 -9.6837 2.00000
12 -9.4013 2.00000
13 -9.3093 2.00000
14 -9.2041 2.00000
15 -9.1264 2.00000
16 -9.1075 2.00000
17 -8.8917 2.00000
18 -8.7810 2.00000
19 -8.4553 2.00000
20 -8.2380 2.00000
21 -8.2131 2.00000
22 -7.8893 2.00000
23 -7.6131 2.00000
24 -7.2128 2.00000
25 -7.0917 2.00000
26 -6.9019 2.00000
27 -6.4669 2.00000
28 -6.3273 2.00000
29 -6.1132 2.00000
30 -5.7734 2.00000
31 -5.7437 2.00000
32 -5.7024 2.00000
33 -5.6527 2.00000
34 -5.3808 2.00000
35 -4.9537 2.00000
36 -4.9121 2.00000
37 -4.6843 2.00000
38 -4.5920 2.00000
39 -4.4395 2.00000
40 -4.4140 2.00000
41 -4.3700 2.00000
42 -4.1359 2.00000
43 -3.9503 2.00000
44 -3.7327 2.00000
45 -3.6773 2.00000
46 -3.5385 2.00000
47 -3.3955 2.00000
48 -3.3513 2.00000
49 -3.2561 2.00000
50 -3.0765 2.00000
51 -2.7670 2.00000
52 -2.6691 2.00000
53 -2.6229 2.00000
54 -2.4531 2.00000
55 -2.2732 2.00000
56 -2.0533 2.00000
57 -1.8755 2.00000
58 -1.7375 2.00000
59 -1.6388 2.00000
60 -1.6004 2.00000
61 -1.5392 2.00000
62 -1.2779 2.00000
63 -1.1969 2.00000
64 -1.0736 2.00000
65 -0.9498 2.00000
66 -0.7765 2.00000
67 -0.6585 2.00000
68 -0.5975 2.00000
69 -0.5659 2.00000
70 -0.3571 2.00000
71 -0.2132 2.00000
72 -0.0969 2.00003
73 1.5752 -0.00000
74 1.6585 -0.00000
75 2.0812 -0.00000
76 2.2139 -0.00000
77 2.3326 -0.00000
78 2.4059 -0.00000
79 2.4527 -0.00000
80 2.5218 -0.00000
81 2.6085 -0.00000
82 2.7456 -0.00000
83 2.7947 -0.00000
84 2.9928 -0.00000
85 3.2267 -0.00000
86 3.3239 -0.00000
87 3.4115 -0.00000
88 3.4467 -0.00000
89 3.5402 -0.00000
90 3.8087 -0.00000
91 3.9076 -0.00000
92 3.9558 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.4575 2.00000
2 -20.4027 2.00000
3 -20.3970 2.00000
4 -20.2775 2.00000
5 -20.2179 2.00000
6 -19.7408 2.00000
7 -19.7201 2.00000
8 -10.4677 2.00000
9 -10.2252 2.00000
10 -10.1277 2.00000
11 -9.7583 2.00000
12 -9.7277 2.00000
13 -9.4579 2.00000
14 -9.3124 2.00000
15 -9.1379 2.00000
16 -8.9402 2.00000
17 -8.9113 2.00000
18 -8.8829 2.00000
19 -8.8247 2.00000
20 -8.3237 2.00000
21 -8.3092 2.00000
22 -8.1161 2.00000
23 -7.6153 2.00000
24 -7.1366 2.00000
25 -7.1114 2.00000
26 -6.5874 2.00000
27 -6.3135 2.00000
28 -5.9404 2.00000
29 -5.7139 2.00000
30 -5.6308 2.00000
31 -5.4747 2.00000
32 -5.3294 2.00000
33 -5.3006 2.00000
34 -5.0989 2.00000
35 -4.9168 2.00000
36 -4.7438 2.00000
37 -4.6280 2.00000
38 -4.4782 2.00000
39 -4.3092 2.00000
40 -4.2409 2.00000
41 -4.0503 2.00000
42 -4.0369 2.00000
43 -4.0011 2.00000
44 -3.9572 2.00000
45 -3.7734 2.00000
46 -3.6920 2.00000
47 -3.3988 2.00000
48 -3.3065 2.00000
49 -3.2665 2.00000
50 -3.1360 2.00000
51 -3.0626 2.00000
52 -3.0076 2.00000
53 -2.8791 2.00000
54 -2.7089 2.00000
55 -2.6718 2.00000
56 -2.5016 2.00000
57 -2.3154 2.00000
58 -2.1413 2.00000
59 -2.0633 2.00000
60 -1.9305 2.00000
61 -1.7203 2.00000
62 -1.4958 2.00000
63 -1.4556 2.00000
64 -1.3587 2.00000
65 -1.2374 2.00000
66 -1.0388 2.00000
67 -0.9617 2.00000
68 -0.8573 2.00000
69 -0.6022 2.00000
70 -0.4983 2.00000
71 -0.3363 2.00000
72 -0.0556 2.00009
73 1.7670 -0.00000
74 2.0765 -0.00000
75 2.4445 -0.00000
76 2.5513 -0.00000
77 2.5841 -0.00000
78 2.7303 -0.00000
79 2.8039 -0.00000
80 2.9064 -0.00000
81 3.0323 -0.00000
82 3.0923 -0.00000
83 3.3050 -0.00000
84 3.4442 -0.00000
85 3.5272 -0.00000
86 3.6454 -0.00000
87 3.7897 -0.00000
88 3.9342 -0.00000
89 4.0133 -0.00000
90 4.0952 -0.00000
91 4.1513 -0.00000
92 4.2669 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.050 26.582 0.001 0.001 -0.000 0.001 0.001 -0.000
26.582 37.096 0.001 0.001 -0.000 0.002 0.001 -0.000
0.001 0.001 4.274 -0.000 -0.000 7.969 -0.001 -0.000
0.001 0.001 -0.000 4.274 0.000 -0.001 7.970 0.000
-0.000 -0.000 -0.000 0.000 4.274 -0.000 0.000 7.969
0.001 0.002 7.969 -0.001 -0.000 14.869 -0.001 -0.000
0.001 0.001 -0.001 7.970 0.000 -0.001 14.869 0.000
-0.000 -0.000 -0.000 0.000 7.969 -0.000 0.000 14.869
total augmentation occupancy for first ion, spin component: 1
5.580 -2.091 0.027 0.053 0.002 -0.009 -0.017 -0.001
-2.091 0.897 -0.026 -0.045 0.001 0.007 0.011 0.000
0.027 -0.026 2.983 0.004 0.020 -0.670 0.000 -0.007
0.053 -0.045 0.004 2.904 0.002 0.001 -0.651 -0.001
0.002 0.001 0.020 0.002 2.920 -0.007 -0.001 -0.649
-0.009 0.007 -0.670 0.001 -0.007 0.159 -0.001 0.002
-0.017 0.011 0.000 -0.651 -0.001 -0.001 0.154 0.000
-0.001 0.000 -0.007 -0.001 -0.649 0.002 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 54.17790 54.17790 54.17790
Ewald 13213.00342-15957.05749 13202.61486 55.38021 48.71077 -94.26301
Hartree 14661.02691-13440.38389 14557.48523 3.30712 18.56628 -9.32634
E(xc) -533.71129 -534.69136 -532.80601 0.22232 0.07032 -0.22071
Local -29671.73873 27563.49206-29540.22862 -49.91593 -57.27689 86.94747
n-local 695.49238 692.70510 686.93573 1.45028 -0.02740 -4.85101
augment -87.45936 -83.22325 -86.13538 -0.60921 -0.38649 1.37779
Kinetic 1670.74744 1699.21890 1652.54573 -10.87545 -9.64350 20.78901
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.5386790 -5.7620286 -5.4105567 -1.0406506 0.0131089 0.4531965
in kB 2.3441995 -8.7785335 -8.2430609 -1.5854462 0.0199716 0.6904514
external PRESSURE = -4.8924650 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
-----------------------------------------------------------------------------------------------
0.196E+00 0.924E+02 0.349E+01 -.158E+00 -.926E+02 -.367E+01 -.692E-01 0.203E+00 0.172E+00 -.471E-03 -.589E-03 0.843E-04
-.140E+00 0.897E+01 -.271E+00 0.183E+00 -.902E+01 0.466E-01 -.804E-01 0.629E-01 0.151E+00 -.258E-03 -.242E-03 0.327E-04
0.400E+00 0.895E+02 -.379E+01 -.367E+00 -.901E+02 0.388E+01 -.437E-01 0.545E+00 -.557E-01 0.114E-03 -.566E-03 -.594E-04
0.765E+00 0.794E+01 0.209E+01 -.635E+00 -.796E+01 -.151E+01 -.115E+00 0.443E-01 -.580E+00 0.571E-03 -.259E-04 0.360E-03
0.251E+02 -.315E+03 0.351E+02 -.243E+02 0.317E+03 -.333E+02 -.820E+00 -.182E+01 -.177E+01 0.196E-02 0.119E-03 0.648E-03
-.123E+02 -.323E+03 -.406E+02 0.112E+02 0.325E+03 0.389E+02 0.101E+01 -.233E+01 0.164E+01 0.754E-03 0.166E-03 -.747E-03
-.118E+01 -.169E+03 -.816E+01 0.134E+01 0.169E+03 0.716E+01 -.179E+00 0.700E-01 0.949E+00 0.949E-03 0.877E-03 -.575E-04
-.219E+01 -.183E+03 0.126E+02 0.203E+01 0.183E+03 -.105E+02 0.220E+00 0.573E+00 -.211E+01 0.829E-03 0.118E-02 0.414E-03
-.110E+01 -.763E+02 -.787E+00 0.110E+01 0.770E+02 0.575E+00 -.289E-01 -.751E+00 0.211E+00 0.647E-04 -.138E-03 -.394E-03
0.167E+01 0.187E+03 0.497E+02 -.176E+01 -.186E+03 -.514E+02 0.801E-01 -.138E+01 0.173E+01 -.190E-03 -.139E-02 -.216E-03
0.855E+00 -.821E+02 -.359E+01 -.112E+01 0.817E+02 0.305E+01 0.258E+00 0.392E+00 0.547E+00 0.893E-03 0.481E-03 -.397E-04
0.210E+01 0.186E+03 -.502E+02 -.219E+01 -.185E+03 0.519E+02 0.785E-01 -.140E+01 -.173E+01 -.184E-03 -.139E-02 0.216E-03
-.804E-01 0.943E+02 0.280E+01 0.636E-01 -.945E+02 -.304E+01 0.451E-01 0.243E+00 0.217E+00 0.372E-03 -.585E-04 -.163E-03
0.869E-01 0.137E+02 -.835E+00 -.946E-01 -.136E+02 0.446E+00 0.888E-02 -.178E+00 0.348E+00 0.151E-03 -.116E-03 0.252E-04
-.225E+00 0.912E+02 -.316E+01 0.216E+00 -.917E+02 0.340E+01 0.370E-02 0.483E+00 -.188E+00 -.215E-03 -.552E-03 -.174E-03
-.102E+01 0.109E+02 0.901E+00 0.832E+00 -.106E+02 -.631E+00 0.141E+00 -.245E+00 -.239E+00 -.506E-03 -.525E-03 0.379E-03
-.419E+02 -.255E+03 0.762E+01 0.444E+02 0.253E+03 -.801E+01 -.255E+01 0.192E+01 0.300E+00 0.134E-02 0.145E-02 -.279E-03
0.535E+01 -.124E+03 0.567E+02 -.579E+01 0.123E+03 -.569E+02 0.407E+00 0.126E+01 0.109E+00 -.151E-02 0.657E-03 0.177E-02
-.633E+00 -.170E+03 0.420E+01 0.106E+01 0.170E+03 -.349E+01 -.454E+00 -.535E+00 -.593E+00 0.499E-04 0.154E-03 0.642E-03
0.134E+01 -.670E+02 -.199E+00 -.125E+01 0.676E+02 -.388E-01 -.107E+00 -.658E+00 0.195E+00 -.296E-03 0.681E-03 -.515E-03
0.142E+01 0.188E+03 0.488E+02 -.153E+01 -.186E+03 -.504E+02 0.143E+00 -.146E+01 0.169E+01 0.123E-03 -.127E-02 -.332E-03
-.920E+00 -.766E+02 -.251E+01 0.115E+01 0.763E+02 0.217E+01 -.272E+00 0.279E+00 0.366E+00 -.516E-03 -.530E-03 -.442E-03
0.176E+01 0.187E+03 -.499E+02 -.181E+01 -.186E+03 0.516E+02 0.742E-01 -.154E+01 -.173E+01 -.661E-04 -.125E-02 0.469E-04
-.386E+02 -.425E+03 0.273E+01 0.682E+02 0.447E+03 -.805E+01 -.297E+02 -.214E+02 0.542E+01 -.406E-02 -.962E-02 0.154E-01
0.113E+02 -.629E+03 0.944E+01 -.143E+02 0.653E+03 -.395E+02 0.307E+01 -.236E+02 0.303E+02 0.134E-01 0.155E-01 -.443E-02
-.255E+02 0.615E+03 0.504E+02 0.489E+02 -.636E+03 -.570E+02 -.233E+02 0.213E+02 0.652E+01 -.800E-03 -.231E-02 0.153E-02
-.259E+02 0.608E+03 -.496E+02 0.497E+02 -.628E+03 0.555E+02 -.237E+02 0.205E+02 -.583E+01 -.347E-02 -.406E-02 0.672E-03
-.268E+02 0.620E+03 0.510E+02 0.505E+02 -.641E+03 -.582E+02 -.236E+02 0.218E+02 0.710E+01 -.189E-02 -.365E-02 -.276E-02
-.257E+02 0.610E+03 -.496E+02 0.497E+02 -.630E+03 0.559E+02 -.239E+02 0.202E+02 -.615E+01 -.282E-02 -.384E-02 0.142E-02
-.181E+02 -.647E+03 0.798E+02 0.117E+02 0.659E+03 -.119E+03 0.649E+01 -.122E+02 0.395E+02 0.137E-01 0.528E-03 -.172E-02
0.644E+02 -.223E+03 -.390E+02 -.663E+02 0.220E+03 0.409E+02 0.166E+01 0.275E+01 -.171E+01 -.706E-05 -.261E-02 0.755E-03
0.421E+02 0.106E+03 -.306E+02 -.475E+02 -.107E+03 0.353E+02 0.535E+01 0.713E+00 -.467E+01 0.533E-04 -.177E-03 0.482E-05
0.425E+02 0.106E+03 0.299E+02 -.479E+02 -.106E+03 -.345E+02 0.539E+01 0.761E+00 0.461E+01 -.154E-03 -.230E-03 0.500E-04
0.426E+02 0.106E+03 -.316E+02 -.481E+02 -.107E+03 0.366E+02 0.543E+01 0.648E+00 -.480E+01 -.298E-04 -.242E-03 -.114E-03
0.431E+02 0.107E+03 0.303E+02 -.486E+02 -.108E+03 -.350E+02 0.544E+01 0.876E+00 0.466E+01 0.720E-04 -.207E-03 0.142E-03
0.352E+02 -.959E+02 -.739E+02 -.388E+02 0.958E+02 0.811E+02 0.360E+01 0.164E+00 -.724E+01 0.115E-03 0.480E-03 0.138E-03
-.639E+02 -.131E+03 -.428E+02 0.704E+02 0.134E+03 0.475E+02 -.638E+01 -.284E+01 -.459E+01 -.963E-04 -.465E-03 -.365E-03
0.547E+02 -.658E+02 -.537E+02 -.602E+02 0.663E+02 0.589E+02 0.564E+01 -.464E+00 -.530E+01 0.867E-03 -.343E-03 -.663E-03
-----------------------------------------------------------------------------------------------
0.907E+02 -.230E+02 -.574E+02 -.568E-13 -.341E-12 -.426E-13 -.907E+02 0.229E+02 0.574E+02 0.188E-01 -.142E-01 0.112E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.32121 6.25179 1.97485 -0.031756 -0.008924 -0.005490
1.35018 8.21358 0.66568 -0.037088 0.010585 -0.073357
3.22655 6.27512 3.37714 -0.009825 0.017636 0.035504
3.26481 8.23153 4.71537 0.016334 0.026351 -0.006062
1.29600 14.19360 1.57973 -0.059845 0.045651 0.030104
2.43163 14.30073 4.04363 -0.126864 0.008591 -0.033112
1.38322 12.01655 0.70007 -0.024184 -0.037206 -0.058950
3.25447 12.15267 4.72526 0.062988 0.014263 0.011669
1.36804 10.12317 2.05894 -0.027772 -0.064698 -0.000764
1.29525 4.26425 0.65203 -0.005011 -0.041371 0.013989
3.30479 10.19107 3.37279 -0.006266 -0.014408 0.002485
3.20948 4.28091 4.68688 -0.014183 -0.065881 -0.010650
5.14236 6.22165 1.99390 0.028794 0.093001 -0.027856
5.17542 8.16655 0.66172 0.001498 0.002787 -0.040767
7.06933 6.25533 3.36854 -0.005968 0.025475 0.051082
7.09188 8.20328 4.71569 -0.045458 -0.026604 0.031010
0.10670 14.06186 3.57230 -0.020763 0.000164 -0.084798
5.21972 12.09425 0.63362 -0.034106 -0.109842 -0.120440
7.16408 12.08681 4.70078 -0.022967 -0.030180 0.110783
5.19774 10.12543 1.96709 -0.020401 -0.029422 -0.042892
5.12176 4.25235 0.65262 0.033973 -0.077400 0.042157
7.09045 10.13993 3.36796 -0.040367 -0.005351 0.028132
7.04006 4.26976 4.69071 0.026351 -0.040201 -0.054019
5.32251 13.36830 1.72684 -0.133748 0.124085 0.106800
6.67499 15.30845 3.84595 0.087440 0.018599 0.170582
1.34818 2.94786 1.71699 0.082155 0.050923 -0.043986
3.27179 2.98120 3.60176 0.046352 0.055605 0.084312
5.17888 2.91895 1.69911 0.168668 0.093528 -0.155768
7.09786 2.96380 3.61079 0.077519 0.019100 0.091504
3.68548 16.11878 1.73801 0.136225 0.105227 -0.126152
2.86212 15.23238 2.31042 -0.256115 -0.305304 0.127096
0.58361 2.87861 2.36371 -0.019652 0.009609 0.029188
2.50148 2.90475 2.96277 -0.022241 -0.007179 -0.044070
4.42169 2.86044 2.34852 -0.126933 -0.009542 0.121061
6.33027 2.87269 2.97359 -0.035193 0.023180 -0.044703
6.25452 15.26472 4.72796 0.062365 0.078770 -0.069155
4.41873 16.43779 2.29392 0.117883 0.018720 0.115357
4.59146 13.40458 2.38795 0.178161 0.031663 -0.159820
-----------------------------------------------------------------------------------
total drift: -0.005214 -0.037475 0.001669
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -207.9592193701 eV
energy without entropy= -207.9612613982 energy(sigma->0) = -207.95990005
d Force = 0.9957409E-03[ 0.102E-03, 0.189E-02] d Energy = 0.9853106E-03 0.104E-04
d Force = 0.1038056E+02[ 0.104E+02, 0.104E+02] d Ewald = 0.1038052E+02 0.387E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.3508358E-02 (-0.4895203E-01)
number of electron 143.9999963 magnetization
augmentation part -0.5711621 magnetization
free energy = -0.207962726839E+03 energy without entropy= -0.207964767450E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 2) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.1594556E-02 (-0.1812413E-02)
number of electron 143.9999963 magnetization
augmentation part -0.5728582 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8448
0.8448
free energy = -0.207964321394E+03 energy without entropy= -0.207966363102E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 3) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.7532805E-04 (-0.4582528E-04)
number of electron 143.9999963 magnetization
augmentation part -0.5729136 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2740
1.2740 1.2740
free energy = -0.207964246066E+03 energy without entropy= -0.207966287768E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 4) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.2577295E-04 (-0.2672169E-04)
number of electron 143.9999963 magnetization
augmentation part -0.5723835 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2727
1.8600 0.9790 0.9790
free energy = -0.207964220293E+03 energy without entropy= -0.207966261908E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 5) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.2038529E-05 (-0.6526993E-05)
number of electron 143.9999963 magnetization
augmentation part -0.5723835 magnetization
free energy = -0.207964222332E+03 energy without entropy= -0.207966264151E+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 -88.6299 2 -88.6642 3 -88.6431 4 -88.6780 5 -88.3658
6 -88.4371 7 -88.5411 8 -88.6254 9 -88.5586 10 -89.0218
11 -88.6828 12 -89.0231 13 -88.6217 14 -88.6185 15 -88.6307
16 -88.6472 17 -89.1101 18 -89.1239 19 -88.5275 20 -88.5645
21 -89.0293 22 -88.6406 23 -89.0281 24 -75.9975 25 -75.9751
26 -75.8550 27 -75.8613 28 -75.8476 29 -75.8763 30 -76.9150
31 -32.9478 32 -39.1920 33 -39.1937 34 -39.2174 35 -39.2395
36 -40.0926 37 -40.6240 38 -40.0307
E-fermi : 0.5671 XC(G=0): -5.5989 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.4110 2.00000
2 -20.5817 2.00000
3 -20.2953 2.00000
4 -20.2131 2.00000
5 -20.0617 2.00000
6 -20.0532 2.00000
7 -19.5686 2.00000
8 -11.2403 2.00000
9 -10.7754 2.00000
10 -10.2822 2.00000
11 -9.7067 2.00000
12 -9.3690 2.00000
13 -9.2257 2.00000
14 -9.1880 2.00000
15 -8.9595 2.00000
16 -8.8269 2.00000
17 -8.6906 2.00000
18 -8.4672 2.00000
19 -8.1676 2.00000
20 -8.0402 2.00000
21 -8.0020 2.00000
22 -7.8250 2.00000
23 -7.5286 2.00000
24 -7.1682 2.00000
25 -7.0249 2.00000
26 -6.7634 2.00000
27 -6.4922 2.00000
28 -6.2821 2.00000
29 -6.2328 2.00000
30 -5.8912 2.00000
31 -5.6372 2.00000
32 -5.6073 2.00000
33 -5.3408 2.00000
34 -5.2354 2.00000
35 -5.0484 2.00000
36 -4.6841 2.00000
37 -4.6378 2.00000
38 -4.4579 2.00000
39 -4.4009 2.00000
40 -4.0274 2.00000
41 -3.9023 2.00000
42 -3.8842 2.00000
43 -3.8475 2.00000
44 -3.6939 2.00000
45 -3.5873 2.00000
46 -3.5694 2.00000
47 -3.4851 2.00000
48 -3.4559 2.00000
49 -3.3666 2.00000
50 -3.1660 2.00000
51 -2.9537 2.00000
52 -2.9476 2.00000
53 -2.8566 2.00000
54 -2.6058 2.00000
55 -2.4760 2.00000
56 -2.4243 2.00000
57 -2.2239 2.00000
58 -2.0912 2.00000
59 -2.0337 2.00000
60 -1.9196 2.00000
61 -1.6471 2.00000
62 -1.5511 2.00000
63 -1.4488 2.00000
64 -1.3700 2.00000
65 -1.2057 2.00000
66 -1.1318 2.00000
67 -0.8382 2.00000
68 -0.5505 2.00000
69 -0.4491 2.00000
70 -0.2799 2.00000
71 0.0441 2.00136
72 0.3995 1.99840
73 1.4149 -0.00000
74 1.4768 -0.00000
75 1.6195 -0.00000
76 1.6529 -0.00000
77 1.8498 -0.00000
78 1.8690 -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 54.17790 54.17790 54.17790
Ewald 13217.92867-15964.17210 13210.42872 54.52307 48.85248 -94.17745
Hartree 14666.53606-13446.91775 14564.18346 3.08208 18.62829 -9.34862
E(xc) -533.70963 -534.68879 -532.79898 0.22070 0.07478 -0.21745
Local -29682.47167 27577.05470-29554.52627 -48.99494 -57.40387 86.93056
n-local 695.55730 692.76500 687.01148 1.44565 -0.08583 -4.84440
augment -87.44822 -83.22075 -86.15028 -0.60715 -0.38757 1.37623
Kinetic 1670.85810 1699.27716 1652.29211 -10.80125 -9.70046 20.66890
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.4285020 -5.7246325 -5.3818679 -1.1318315 -0.0221791 0.3877728
in kB 2.1763434 -8.7215600 -8.1993531 -1.7243616 -0.0337901 0.5907775
external PRESSURE = -4.9148566 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)
-----------------------------------------------------------------------------------
1.32240 6.25179 1.97538 -0.033984 -0.000846 -0.003941
1.35045 8.21327 0.66526 -0.034852 0.010852 -0.067887
3.22766 6.27547 3.37768 -0.010765 0.015182 0.032063
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1.29370 14.19451 1.57856 -0.065089 0.029833 0.025135
2.42850 14.30026 4.04339 -0.130853 -0.000157 -0.015317
1.38200 12.01541 0.70072 -0.022981 -0.024036 -0.064708
3.25237 12.15291 4.72416 0.062060 0.010236 0.016116
1.36756 10.12265 2.05904 -0.032954 -0.069747 -0.000897
1.29692 4.26497 0.65249 -0.011472 -0.029285 -0.000824
3.30368 10.19085 3.37289 -0.002152 -0.008678 -0.000644
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7.07036 6.25547 3.36895 -0.005453 0.025349 0.052119
7.09186 8.20277 4.71646 -0.047390 -0.023981 0.024793
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5.21825 12.09384 0.63105 -0.041317 -0.058524 -0.058888
7.16234 12.08412 4.70135 -0.004278 -0.023494 0.101009
5.19667 10.12610 1.96740 -0.020299 -0.026662 -0.047576
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7.08957 10.13857 3.36764 -0.038668 -0.007882 0.025980
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5.32112 13.37206 1.72439 0.014785 0.059120 -0.075610
6.67228 15.30420 3.84799 0.108967 0.020332 0.125932
1.34909 2.94870 1.71617 0.061989 0.025859 0.000080
3.27293 2.98276 3.60247 0.027352 0.020897 0.028549
5.18114 2.92070 1.69821 0.071591 0.045770 -0.038957
7.09940 2.96493 3.61141 0.039243 -0.009655 0.039259
3.68390 16.11963 1.73775 0.104104 0.025249 -0.013722
2.85864 15.23066 2.31277 -0.142082 -0.179729 0.043616
0.58432 2.87825 2.36403 0.005399 0.016850 0.006680
2.50249 2.90459 2.96224 0.000593 0.000585 -0.020820
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6.33074 2.87317 2.97336 0.004754 0.030616 -0.014105
6.25884 15.26480 4.73240 0.042200 0.074074 -0.032030
4.42019 16.43555 2.29448 0.050127 -0.009742 0.073118
4.59439 13.40829 2.38331 0.031988 0.038476 -0.028207
-----------------------------------------------------------------------------------
total drift: -0.010321 -0.039554 0.000243
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -207.9642223317 eV
energy without entropy= -207.9662641508 energy(sigma->0) = -207.96490294
d Force = 0.4966660E-02[ 0.343E-02, 0.650E-02] d Energy = 0.5002962E-02-0.363E-04
d Force =-0.5624485E+01[-0.563E+01,-0.562E+01] d Ewald =-0.5624489E+01 0.332E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.005003 1 .order -0.004967 -0.006502 -0.003432
(g-gl).g = 0.188E-01 g.g = 0.330E-01 gl.gl = 0.375E-01
g(Force) = 0.330E-01 g(Stress)= 0.000E+00 ortho =-0.576E-03
gamma = 0.50083
trial = 0.19846
opt step = 0.42030 (harmonic = 0.42030) maximal distance =0.00939641
next E = -207.966104 (d E = -0.00688)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.3858396E-04 (-0.6113725E-01)
number of electron 143.9999961 magnetization
augmentation part -0.5718184 magnetization
free energy = -0.207964258877E+03 energy without entropy= -0.207966299255E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 2) ---------------------------------------
eigenvalue-minimisations : 852
total energy-change (2. order) :-0.2006625E-02 (-0.2280315E-02)
number of electron 143.9999961 magnetization
augmentation part -0.5738295 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8512
0.8512
free energy = -0.207966265502E+03 energy without entropy= -0.207968307116E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 3) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.9603340E-04 (-0.5550467E-04)
number of electron 143.9999961 magnetization
augmentation part -0.5738166 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2996
1.1605 1.4387
free energy = -0.207966169468E+03 energy without entropy= -0.207968211082E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 4) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.2720609E-04 (-0.3549806E-04)
number of electron 143.9999961 magnetization
augmentation part -0.5732025 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2720
1.8385 0.9887 0.9887
free energy = -0.207966142262E+03 energy without entropy= -0.207968183773E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 5) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.3683092E-05 (-0.7834056E-05)
number of electron 143.9999961 magnetization
augmentation part -0.5732025 magnetization
free energy = -0.207966145945E+03 energy without entropy= -0.207968187692E+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 -88.6302 2 -88.6650 3 -88.6430 4 -88.6785 5 -88.3671
6 -88.4361 7 -88.5427 8 -88.6263 9 -88.5592 10 -89.0214
11 -88.6831 12 -89.0240 13 -88.6214 14 -88.6193 15 -88.6296
16 -88.6468 17 -89.1087 18 -89.1272 19 -88.5263 20 -88.5666
21 -89.0277 22 -88.6405 23 -89.0264 24 -75.9895 25 -75.9700
26 -75.8609 27 -75.8747 28 -75.8563 29 -75.8821 30 -76.8850
31 -32.9408 32 -39.1874 33 -39.1942 34 -39.1895 35 -39.2305
36 -40.0995 37 -40.5739 38 -40.0852
E-fermi : 0.5660 XC(G=0): -5.5956 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3572 2.00000
2 -20.5842 2.00000
3 -20.3016 2.00000
4 -20.2156 2.00000
5 -20.0670 2.00000
6 -20.0544 2.00000
7 -19.5732 2.00000
8 -11.2424 2.00000
9 -10.7756 2.00000
10 -10.2799 2.00000
11 -9.6940 2.00000
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14 -9.1872 2.00000
15 -8.9622 2.00000
16 -8.8316 2.00000
17 -8.6929 2.00000
18 -8.4691 2.00000
19 -8.1703 2.00000
20 -8.0421 2.00000
21 -8.0038 2.00000
22 -7.8271 2.00000
23 -7.5295 2.00000
24 -7.1694 2.00000
25 -7.0266 2.00000
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27 -6.4955 2.00000
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32 -5.6030 2.00000
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51 -2.9560 2.00000
52 -2.9493 2.00000
53 -2.8608 2.00000
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55 -2.4766 2.00000
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57 -2.2239 2.00000
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60 -1.9162 2.00000
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62 -1.5529 2.00000
63 -1.4509 2.00000
64 -1.3705 2.00000
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66 -1.1322 2.00000
67 -0.8414 2.00000
68 -0.5513 2.00000
69 -0.4518 2.00000
70 -0.2804 2.00000
71 0.0431 2.00137
72 0.3983 1.99840
73 1.4137 -0.00000
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75 1.6193 -0.00000
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78 1.8672 -0.00000
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80 2.0639 -0.00000
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85 2.9871 -0.00000
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90 3.4471 -0.00000
91 3.6140 -0.00000
92 3.6627 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.3570 2.00000
2 -20.4327 2.00000
3 -20.4246 2.00000
4 -20.3014 2.00000
5 -20.2156 2.00000
6 -19.7152 2.00000
7 -19.7051 2.00000
8 -10.8766 2.00000
9 -10.6532 2.00000
10 -10.4888 2.00000
11 -10.0342 2.00000
12 -9.8975 2.00000
13 -9.4787 2.00000
14 -9.3092 2.00000
15 -9.0172 2.00000
16 -8.6253 2.00000
17 -8.3866 2.00000
18 -8.2864 2.00000
19 -8.2527 2.00000
20 -8.0763 2.00000
21 -7.7861 2.00000
22 -7.4042 2.00000
23 -7.3427 2.00000
24 -7.2196 2.00000
25 -7.0907 2.00000
26 -6.6957 2.00000
27 -6.4064 2.00000
28 -6.3896 2.00000
29 -6.3306 2.00000
30 -5.9819 2.00000
31 -5.7761 2.00000
32 -5.4863 2.00000
33 -5.2564 2.00000
34 -5.0652 2.00000
35 -4.7042 2.00000
36 -4.5911 2.00000
37 -4.2736 2.00000
38 -4.2632 2.00000
39 -4.2029 2.00000
40 -4.0784 2.00000
41 -4.0160 2.00000
42 -3.8414 2.00000
43 -3.8072 2.00000
44 -3.7516 2.00000
45 -3.6530 2.00000
46 -3.5986 2.00000
47 -3.5132 2.00000
48 -3.4055 2.00000
49 -3.2498 2.00000
50 -3.2386 2.00000
51 -2.9793 2.00000
52 -2.8591 2.00000
53 -2.7570 2.00000
54 -2.7141 2.00000
55 -2.6079 2.00000
56 -2.5690 2.00000
57 -2.3491 2.00000
58 -2.2118 2.00000
59 -2.0419 2.00000
60 -2.0317 2.00000
61 -2.0051 2.00000
62 -1.8857 2.00000
63 -1.7671 2.00000
64 -1.5754 2.00000
65 -1.3949 2.00000
66 -1.1819 2.00000
67 -1.1767 2.00000
68 -1.1130 2.00000
69 -1.0470 2.00000
70 -0.7046 2.00000
71 -0.4863 2.00000
72 -0.3665 2.00000
73 1.4342 -0.00000
74 1.5148 -0.00000
75 1.6718 -0.00000
76 1.8404 -0.00000
77 2.1028 -0.00000
78 2.2625 -0.00000
79 2.4009 -0.00000
80 2.8070 -0.00000
81 2.9376 -0.00000
82 3.0610 -0.00000
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84 3.3640 -0.00000
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86 3.5083 -0.00000
87 3.6221 -0.00000
88 3.6698 -0.00000
89 3.8408 -0.00000
90 3.8873 -0.00000
91 3.9798 -0.00000
92 4.2280 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.3568 2.00000
2 -20.5525 2.00000
3 -20.2911 2.00000
4 -20.2239 2.00000
5 -20.0650 2.00000
6 -20.0525 2.00000
7 -19.6167 2.00000
8 -10.7870 2.00000
9 -10.4028 2.00000
10 -10.0084 2.00000
11 -9.6653 2.00000
12 -9.3818 2.00000
13 -9.3025 2.00000
14 -9.1952 2.00000
15 -9.1347 2.00000
16 -9.1092 2.00000
17 -8.8961 2.00000
18 -8.7872 2.00000
19 -8.4574 2.00000
20 -8.2505 2.00000
21 -8.2217 2.00000
22 -7.8928 2.00000
23 -7.6159 2.00000
24 -7.2162 2.00000
25 -7.0930 2.00000
26 -6.9024 2.00000
27 -6.4699 2.00000
28 -6.3284 2.00000
29 -6.1136 2.00000
30 -5.7729 2.00000
31 -5.7452 2.00000
32 -5.6980 2.00000
33 -5.6397 2.00000
34 -5.3807 2.00000
35 -4.9515 2.00000
36 -4.8921 2.00000
37 -4.6733 2.00000
38 -4.5479 2.00000
39 -4.4518 2.00000
40 -4.4253 2.00000
41 -4.3648 2.00000
42 -4.1410 2.00000
43 -3.9504 2.00000
44 -3.7369 2.00000
45 -3.6812 2.00000
46 -3.5357 2.00000
47 -3.4073 2.00000
48 -3.3625 2.00000
49 -3.2538 2.00000
50 -3.0816 2.00000
51 -2.7686 2.00000
52 -2.6713 2.00000
53 -2.6257 2.00000
54 -2.4537 2.00000
55 -2.2754 2.00000
56 -2.0532 2.00000
57 -1.8778 2.00000
58 -1.7391 2.00000
59 -1.6385 2.00000
60 -1.6024 2.00000
61 -1.5404 2.00000
62 -1.2790 2.00000
63 -1.1985 2.00000
64 -1.0751 2.00000
65 -0.9522 2.00000
66 -0.7785 2.00000
67 -0.6612 2.00000
68 -0.6007 2.00000
69 -0.5691 2.00000
70 -0.3612 2.00000
71 -0.2095 2.00000
72 -0.0999 2.00003
73 1.5688 -0.00000
74 1.6542 -0.00000
75 2.0827 -0.00000
76 2.2132 -0.00000
77 2.3319 -0.00000
78 2.4058 -0.00000
79 2.4510 -0.00000
80 2.5213 -0.00000
81 2.6085 -0.00000
82 2.7436 -0.00000
83 2.7926 -0.00000
84 2.9961 -0.00000
85 3.2270 -0.00000
86 3.3247 -0.00000
87 3.4115 -0.00000
88 3.4504 -0.00000
89 3.5418 -0.00000
90 3.8085 -0.00000
91 3.9069 -0.00000
92 3.9547 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.3565 2.00000
2 -20.4086 2.00000
3 -20.3999 2.00000
4 -20.2906 2.00000
5 -20.2239 2.00000
6 -19.7435 2.00000
7 -19.7328 2.00000
8 -10.4658 2.00000
9 -10.2286 2.00000
10 -10.1241 2.00000
11 -9.7546 2.00000
12 -9.7077 2.00000
13 -9.4298 2.00000
14 -9.3163 2.00000
15 -9.1269 2.00000
16 -8.9437 2.00000
17 -8.9156 2.00000
18 -8.8850 2.00000
19 -8.8243 2.00000
20 -8.3343 2.00000
21 -8.3264 2.00000
22 -8.1214 2.00000
23 -7.6175 2.00000
24 -7.1415 2.00000
25 -7.1137 2.00000
26 -6.5847 2.00000
27 -6.3105 2.00000
28 -5.9421 2.00000
29 -5.7125 2.00000
30 -5.6250 2.00000
31 -5.4615 2.00000
32 -5.3297 2.00000
33 -5.3027 2.00000
34 -5.0971 2.00000
35 -4.9136 2.00000
36 -4.7431 2.00000
37 -4.5704 2.00000
38 -4.4766 2.00000
39 -4.3169 2.00000
40 -4.2443 2.00000
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50 -3.1409 2.00000
51 -3.0684 2.00000
52 -3.0077 2.00000
53 -2.8799 2.00000
54 -2.7129 2.00000
55 -2.6743 2.00000
56 -2.5042 2.00000
57 -2.3161 2.00000
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61 -1.7206 2.00000
62 -1.4964 2.00000
63 -1.4557 2.00000
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66 -1.0395 2.00000
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69 -0.6034 2.00000
70 -0.5012 2.00000
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72 -0.0602 2.00009
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74 2.0757 -0.00000
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76 2.5496 -0.00000
77 2.5836 -0.00000
78 2.7329 -0.00000
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82 3.0927 -0.00000
83 3.3102 -0.00000
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86 3.6442 -0.00000
87 3.7910 -0.00000
88 3.9337 -0.00000
89 4.0143 -0.00000
90 4.0956 -0.00000
91 4.1497 -0.00000
92 4.2674 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.050 26.582 0.001 0.001 -0.000 0.001 0.001 -0.000
26.582 37.097 0.001 0.001 -0.000 0.002 0.001 -0.000
0.001 0.001 4.274 -0.000 -0.000 7.970 -0.001 -0.000
0.001 0.001 -0.000 4.274 0.000 -0.001 7.970 0.000
-0.000 -0.000 -0.000 0.000 4.274 -0.000 0.000 7.969
0.001 0.002 7.970 -0.001 -0.000 14.870 -0.001 -0.000
0.001 0.001 -0.001 7.970 0.000 -0.001 14.870 0.000
-0.000 -0.000 -0.000 0.000 7.969 -0.000 0.000 14.869
total augmentation occupancy for first ion, spin component: 1
5.581 -2.092 0.024 0.052 0.002 -0.008 -0.016 -0.001
-2.092 0.898 -0.025 -0.044 0.001 0.006 0.011 0.000
0.024 -0.025 2.984 0.006 0.019 -0.670 -0.000 -0.007
0.052 -0.044 0.006 2.905 0.003 0.000 -0.652 -0.001
0.002 0.001 0.019 0.003 2.921 -0.007 -0.001 -0.649
-0.008 0.006 -0.670 0.000 -0.007 0.159 -0.000 0.002
-0.016 0.011 -0.000 -0.652 -0.001 -0.000 0.154 0.000
-0.001 0.000 -0.007 -0.001 -0.649 0.002 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 54.17790 54.17790 54.17790
Ewald 13223.42950-15972.11262 13219.15825 53.56816 49.01494 -94.07069
Hartree 14672.74022-13454.30800 14571.72476 2.83037 18.69691 -9.37398
E(xc) -533.70878 -534.68730 -532.79253 0.21904 0.07965 -0.21397
Local -29694.51636 27592.27816-29570.57248 -47.96758 -57.55000 86.89996
n-local 695.64797 692.85784 687.12123 1.43940 -0.15226 -4.84880
augment -87.43963 -83.22221 -86.17021 -0.60507 -0.38886 1.37447
Kinetic 1670.96763 1699.32254 1651.99689 -10.72048 -9.76658 20.52984
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.2984411 -5.6937109 -5.3561878 -1.2361656 -0.0662080 0.2968325
in kB 1.9781937 -8.6744505 -8.1602291 -1.8833161 -0.1008689 0.4522286
external PRESSURE = -4.9521620 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
-----------------------------------------------------------------------------------------------
0.187E+00 0.924E+02 0.345E+01 -.149E+00 -.926E+02 -.364E+01 -.729E-01 0.230E+00 0.179E+00 -.449E-04 -.562E-03 0.862E-05
-.177E+00 0.902E+01 -.301E+00 0.216E+00 -.907E+01 0.769E-01 -.730E-01 0.614E-01 0.163E+00 -.133E-03 0.751E-03 -.156E-03
0.360E+00 0.896E+02 -.376E+01 -.325E+00 -.901E+02 0.385E+01 -.439E-01 0.538E+00 -.661E-01 -.262E-03 -.542E-03 0.166E-04
0.724E+00 0.790E+01 0.202E+01 -.596E+00 -.792E+01 -.145E+01 -.110E+00 0.393E-01 -.555E+00 -.761E-04 0.697E-03 -.146E-03
0.250E+02 -.316E+03 0.352E+02 -.242E+02 0.317E+03 -.334E+02 -.876E+00 -.186E+01 -.183E+01 -.139E-02 -.371E-02 0.513E-03
-.123E+02 -.323E+03 -.408E+02 0.112E+02 0.325E+03 0.390E+02 0.100E+01 -.235E+01 0.174E+01 -.216E-02 -.458E-02 -.423E-03
-.130E+01 -.169E+03 -.820E+01 0.146E+01 0.169E+03 0.719E+01 -.186E+00 0.119E+00 0.934E+00 -.623E-03 -.149E-02 -.854E-04
-.221E+01 -.183E+03 0.126E+02 0.205E+01 0.183E+03 -.105E+02 0.225E+00 0.563E+00 -.208E+01 0.359E-03 -.236E-02 -.164E-03
-.108E+01 -.763E+02 -.803E+00 0.109E+01 0.770E+02 0.584E+00 -.468E-01 -.767E+00 0.219E+00 -.109E-03 0.316E-03 0.179E-03
0.156E+01 0.187E+03 0.498E+02 -.165E+01 -.186E+03 -.515E+02 0.769E-01 -.133E+01 0.168E+01 0.248E-03 -.316E-02 0.251E-04
0.763E+00 -.823E+02 -.354E+01 -.103E+01 0.819E+02 0.299E+01 0.272E+00 0.401E+00 0.541E+00 0.134E-03 0.968E-04 0.857E-04
0.203E+01 0.186E+03 -.504E+02 -.212E+01 -.185E+03 0.522E+02 0.799E-01 -.135E+01 -.168E+01 -.184E-03 -.479E-02 -.112E-02
-.739E-01 0.943E+02 0.281E+01 0.573E-01 -.944E+02 -.306E+01 0.405E-01 0.252E+00 0.217E+00 -.152E-03 -.505E-03 0.788E-04
0.144E+00 0.136E+02 -.866E+00 -.145E+00 -.135E+02 0.480E+00 -.433E-02 -.180E+00 0.350E+00 0.134E-03 0.886E-03 -.956E-04
-.211E+00 0.913E+02 -.310E+01 0.197E+00 -.918E+02 0.336E+01 0.557E-02 0.488E+00 -.205E+00 0.468E-04 -.297E-03 0.107E-03
-.990E+00 0.109E+02 0.853E+00 0.803E+00 -.107E+02 -.599E+00 0.139E+00 -.237E+00 -.237E+00 0.435E-04 0.936E-03 -.734E-04
-.419E+02 -.255E+03 0.822E+01 0.445E+02 0.253E+03 -.856E+01 -.259E+01 0.189E+01 0.283E+00 0.372E-02 -.659E-02 -.544E-03
0.555E+01 -.125E+03 0.556E+02 -.598E+01 0.123E+03 -.559E+02 0.375E+00 0.145E+01 0.343E+00 0.114E-02 -.193E-02 0.693E-03
-.809E+00 -.169E+03 0.416E+01 0.122E+01 0.170E+03 -.349E+01 -.397E+00 -.534E+00 -.580E+00 -.181E-03 -.152E-02 -.826E-04
0.138E+01 -.675E+02 -.214E+00 -.130E+01 0.680E+02 -.147E-01 -.105E+00 -.617E+00 0.176E+00 0.401E-03 0.493E-03 -.146E-03
0.158E+01 0.187E+03 0.492E+02 -.168E+01 -.186E+03 -.508E+02 0.128E+00 -.132E+01 0.158E+01 -.504E-03 -.329E-02 -.244E-03
-.873E+00 -.765E+02 -.234E+01 0.110E+01 0.762E+02 0.203E+01 -.264E+00 0.261E+00 0.335E+00 -.361E-04 0.849E-03 0.343E-03
0.178E+01 0.187E+03 -.501E+02 -.184E+01 -.186E+03 0.517E+02 0.708E-01 -.147E+01 -.168E+01 -.370E-04 -.321E-02 -.179E-03
-.390E+02 -.425E+03 0.417E+01 0.691E+02 0.446E+03 -.104E+02 -.298E+02 -.213E+02 0.598E+01 0.450E-02 -.112E-01 0.104E-02
0.118E+02 -.629E+03 0.963E+01 -.153E+02 0.652E+03 -.400E+02 0.358E+01 -.233E+02 0.304E+02 0.661E-02 -.621E-02 0.374E-02
-.254E+02 0.615E+03 0.500E+02 0.486E+02 -.636E+03 -.565E+02 -.232E+02 0.212E+02 0.654E+01 0.266E-02 -.587E-02 -.910E-03
-.257E+02 0.608E+03 -.490E+02 0.493E+02 -.628E+03 0.549E+02 -.236E+02 0.204E+02 -.585E+01 0.148E-02 -.902E-02 0.598E-03
-.261E+02 0.620E+03 0.500E+02 0.495E+02 -.642E+03 -.568E+02 -.234E+02 0.218E+02 0.689E+01 -.679E-03 -.705E-02 -.101E-02
-.254E+02 0.610E+03 -.492E+02 0.492E+02 -.630E+03 0.552E+02 -.238E+02 0.201E+02 -.604E+01 0.124E-02 -.559E-02 0.162E-02
-.171E+02 -.647E+03 0.789E+02 0.105E+02 0.659E+03 -.118E+03 0.672E+01 -.123E+02 0.393E+02 0.142E-02 -.825E-02 0.495E-02
0.631E+02 -.224E+03 -.385E+02 -.649E+02 0.221E+03 0.403E+02 0.171E+01 0.285E+01 -.178E+01 -.418E-02 -.682E-02 0.195E-02
0.418E+02 0.107E+03 -.306E+02 -.471E+02 -.107E+03 0.352E+02 0.530E+01 0.726E+00 -.464E+01 -.191E-04 -.109E-02 0.120E-03
0.422E+02 0.106E+03 0.298E+02 -.475E+02 -.107E+03 -.344E+02 0.533E+01 0.781E+00 0.458E+01 0.881E-03 -.125E-02 0.713E-03
0.419E+02 0.107E+03 -.310E+02 -.471E+02 -.107E+03 0.357E+02 0.528E+01 0.655E+00 -.467E+01 -.112E-02 -.140E-02 0.710E-03
0.429E+02 0.108E+03 0.300E+02 -.482E+02 -.108E+03 -.346E+02 0.537E+01 0.876E+00 0.460E+01 -.245E-03 -.121E-02 0.155E-03
0.342E+02 -.967E+02 -.747E+02 -.377E+02 0.967E+02 0.820E+02 0.351E+01 0.908E-01 -.736E+01 -.376E-03 -.109E-02 0.297E-02
-.638E+02 -.130E+03 -.425E+02 0.701E+02 0.133E+03 0.471E+02 -.632E+01 -.273E+01 -.452E+01 0.149E-02 -.271E-03 0.744E-03
0.554E+02 -.660E+02 -.546E+02 -.614E+02 0.665E+02 0.603E+02 0.584E+01 -.481E+00 -.551E+01 0.102E-02 -.195E-02 -.228E-03
-----------------------------------------------------------------------------------------------
0.897E+02 -.236E+02 -.579E+02 0.142E-12 -.256E-12 -.497E-13 -.898E+02 0.237E+02 0.578E+02 0.150E-01 -.102E+00 0.157E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.32374 6.25178 1.97597 -0.034423 0.005712 -0.002175
1.35076 8.21292 0.66480 -0.033544 0.011526 -0.060658
3.22890 6.27586 3.37828 -0.008500 0.011330 0.028249
3.26496 8.23234 4.71431 0.018675 0.018666 0.009829
1.29113 14.19552 1.57724 -0.076061 0.013921 0.016949
2.42500 14.29973 4.04312 -0.137050 -0.010805 0.003914
1.38065 12.01414 0.70146 -0.024140 -0.008637 -0.072950
3.25002 12.15317 4.72293 0.061640 0.007793 0.021995
1.36702 10.12206 2.05915 -0.036330 -0.076050 0.000057
1.29879 4.26578 0.65301 -0.016761 -0.014319 -0.021083
3.30244 10.19061 3.37300 0.003623 -0.003862 -0.003573
3.21260 4.28161 4.68722 -0.011482 -0.011688 0.037984
5.14458 6.22331 1.99448 0.024175 0.088749 -0.029724
5.17511 8.16819 0.66170 -0.004267 -0.002169 -0.035262
7.07151 6.25563 3.36942 -0.007887 0.024942 0.053749
7.09183 8.20220 4.71733 -0.047541 -0.022065 0.016412
0.10065 14.05441 3.56833 -0.038317 0.011996 -0.058409
5.21661 12.09337 0.62818 -0.051073 0.004175 0.008074
7.16039 12.08112 4.70198 0.013755 -0.020661 0.088735
5.19547 10.12685 1.96774 -0.020284 -0.021444 -0.052742
5.12523 4.25290 0.65418 0.033731 0.002946 -0.028650
7.08860 10.13706 3.36728 -0.034275 -0.011183 0.026624
7.04372 4.26981 4.69128 0.017183 0.011318 -0.021171
5.31956 13.37626 1.72165 0.187143 -0.015838 -0.283274
6.66925 15.29945 3.85027 0.132114 0.024146 0.076263
1.35011 2.94964 1.71524 0.040260 -0.002704 0.048667
3.27420 2.98451 3.60326 0.005057 -0.018843 -0.033475
5.18367 2.92266 1.69721 -0.031835 -0.009254 0.088258
7.10112 2.96619 3.61210 -0.002610 -0.041928 -0.017547
3.68214 16.12059 1.73747 0.069253 -0.060428 0.104556
2.85474 15.22874 2.31541 -0.020751 -0.045083 -0.048937
0.58512 2.87783 2.36440 0.033097 0.024532 -0.018189
2.50363 2.90440 2.96164 0.026218 0.009011 0.005483
4.42103 2.86081 2.35086 0.063065 0.013631 -0.031353
6.33126 2.87371 2.97311 0.048952 0.038484 0.019778
6.26366 15.26489 4.73736 0.020833 0.068611 0.010575
4.42184 16.43304 2.29510 -0.023707 -0.040777 0.027296
4.59766 13.41244 2.37812 -0.137933 0.046249 0.125726
-----------------------------------------------------------------------------------
total drift: -0.014209 -0.020036 -0.005668
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -207.9661459453 eV
energy without entropy= -207.9681876918 energy(sigma->0) = -207.96682653
d Force = 0.1912122E-02[-0.117E-04, 0.384E-02] d Energy = 0.1923614E-02-0.115E-04
d Force =-0.6289863E+01[-0.629E+01,-0.629E+01] d Ewald =-0.6289866E+01 0.301E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.2440496E-02 (-0.2933279E-01)
number of electron 143.9999957 magnetization
augmentation part -0.5730352 magnetization
free energy = -0.207968582759E+03 energy without entropy= -0.207970622849E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 2) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.9529435E-03 (-0.1072857E-02)
number of electron 143.9999957 magnetization
augmentation part -0.5743008 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8367
0.8367
free energy = -0.207969535702E+03 energy without entropy= -0.207971575606E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 3) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) : 0.3439158E-04 (-0.2692183E-04)
number of electron 143.9999957 magnetization
augmentation part -0.5742045 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2316
1.2316 1.2316
free energy = -0.207969501310E+03 energy without entropy= -0.207971540889E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 4) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) : 0.5988395E-05 (-0.1029687E-04)
number of electron 143.9999957 magnetization
augmentation part -0.5738455 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3130
1.9694 0.9849 0.9849
free energy = -0.207969495322E+03 energy without entropy= -0.207971534964E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 5) ---------------------------------------
eigenvalue-minimisations : 724
total energy-change (2. order) :-0.9182888E-05 (-0.5552434E-05)
number of electron 143.9999957 magnetization
augmentation part -0.5738455 magnetization
free energy = -0.207969504505E+03 energy without entropy= -0.207971544229E+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 -88.6307 2 -88.6654 3 -88.6430 4 -88.6787 5 -88.3693
6 -88.4358 7 -88.5447 8 -88.6273 9 -88.5594 10 -89.0219
11 -88.6837 12 -89.0246 13 -88.6216 14 -88.6195 15 -88.6295
16 -88.6463 17 -89.1083 18 -89.1266 19 -88.5246 20 -88.5675
21 -89.0281 22 -88.6400 23 -89.0266 24 -75.9860 25 -75.9709
26 -75.8623 27 -75.8773 28 -75.8589 29 -75.8831 30 -76.8712
31 -32.9386 32 -39.1879 33 -39.1951 34 -39.1889 35 -39.2315
36 -40.1085 37 -40.5638 38 -40.0468
E-fermi : 0.5650 XC(G=0): -5.5957 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3353 2.00000
2 -20.5861 2.00000
3 -20.2926 2.00000
4 -20.2132 2.00000
5 -20.0689 2.00000
6 -20.0561 2.00000
7 -19.5750 2.00000
8 -11.2437 2.00000
9 -10.7767 2.00000
10 -10.2807 2.00000
11 -9.6902 2.00000
12 -9.3379 2.00000
13 -9.2304 2.00000
14 -9.1873 2.00000
15 -8.9585 2.00000
16 -8.8332 2.00000
17 -8.6949 2.00000
18 -8.4722 2.00000
19 -8.1694 2.00000
20 -8.0444 2.00000
21 -8.0079 2.00000
22 -7.8270 2.00000
23 -7.5284 2.00000
24 -7.1711 2.00000
25 -7.0272 2.00000
26 -6.7645 2.00000
27 -6.4967 2.00000
28 -6.2825 2.00000
29 -6.2336 2.00000
30 -5.8921 2.00000
31 -5.6339 2.00000
32 -5.5996 2.00000
33 -5.3369 2.00000
34 -5.2321 2.00000
35 -5.0503 2.00000
36 -4.6731 2.00000
37 -4.5995 2.00000
38 -4.4654 2.00000
39 -4.3914 2.00000
40 -4.0184 2.00000
41 -3.9095 2.00000
42 -3.8924 2.00000
43 -3.8371 2.00000
44 -3.6989 2.00000
45 -3.5911 2.00000
46 -3.5775 2.00000
47 -3.4913 2.00000
48 -3.4635 2.00000
49 -3.3659 2.00000
50 -3.1681 2.00000
51 -2.9582 2.00000
52 -2.9503 2.00000
53 -2.8618 2.00000
54 -2.6082 2.00000
55 -2.4770 2.00000
56 -2.4250 2.00000
57 -2.2242 2.00000
58 -2.0943 2.00000
59 -2.0351 2.00000
60 -1.9146 2.00000
61 -1.6484 2.00000
62 -1.5534 2.00000
63 -1.4515 2.00000
64 -1.3718 2.00000
65 -1.2058 2.00000
66 -1.1323 2.00000
67 -0.8439 2.00000
68 -0.5521 2.00000
69 -0.4542 2.00000
70 -0.2805 2.00000
71 0.0415 2.00135
72 0.3973 1.99843
73 1.4122 -0.00000
74 1.4751 -0.00000
75 1.6187 -0.00000
76 1.6473 -0.00000
77 1.8470 -0.00000
78 1.8667 -0.00000
79 1.9913 -0.00000
80 2.0640 -0.00000
81 2.2130 -0.00000
82 2.4490 -0.00000
83 2.6831 -0.00000
84 2.8424 -0.00000
85 2.9870 -0.00000
86 3.2282 -0.00000
87 3.2725 -0.00000
88 3.3526 -0.00000
89 3.3727 -0.00000
90 3.4466 -0.00000
91 3.6148 -0.00000
92 3.6625 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.3351 2.00000
2 -20.4344 2.00000
3 -20.4267 2.00000
4 -20.2923 2.00000
5 -20.2132 2.00000
6 -19.7170 2.00000
7 -19.7069 2.00000
8 -10.8779 2.00000
9 -10.6548 2.00000
10 -10.4901 2.00000
11 -10.0340 2.00000
12 -9.8969 2.00000
13 -9.4693 2.00000
14 -9.3088 2.00000
15 -9.0185 2.00000
16 -8.6195 2.00000
17 -8.3918 2.00000
18 -8.2884 2.00000
19 -8.2555 2.00000
20 -8.0756 2.00000
21 -7.7872 2.00000
22 -7.4049 2.00000
23 -7.3441 2.00000
24 -7.2202 2.00000
25 -7.0919 2.00000
26 -6.6949 2.00000
27 -6.4070 2.00000
28 -6.3908 2.00000
29 -6.3312 2.00000
30 -5.9810 2.00000
31 -5.7753 2.00000
32 -5.4821 2.00000
33 -5.2554 2.00000
34 -5.0617 2.00000
35 -4.7033 2.00000
36 -4.5762 2.00000
37 -4.2752 2.00000
38 -4.2650 2.00000
39 -4.2039 2.00000
40 -4.0767 2.00000
41 -4.0163 2.00000
42 -3.8420 2.00000
43 -3.8088 2.00000
44 -3.7526 2.00000
45 -3.6523 2.00000
46 -3.6010 2.00000
47 -3.5148 2.00000
48 -3.4083 2.00000
49 -3.2515 2.00000
50 -3.2399 2.00000
51 -2.9793 2.00000
52 -2.8601 2.00000
53 -2.7591 2.00000
54 -2.7141 2.00000
55 -2.6079 2.00000
56 -2.5697 2.00000
57 -2.3496 2.00000
58 -2.2112 2.00000
59 -2.0426 2.00000
60 -2.0327 2.00000
61 -2.0056 2.00000
62 -1.8870 2.00000
63 -1.7673 2.00000
64 -1.5749 2.00000
65 -1.3957 2.00000
66 -1.1831 2.00000
67 -1.1776 2.00000
68 -1.1131 2.00000
69 -1.0487 2.00000
70 -0.7045 2.00000
71 -0.4883 2.00000
72 -0.3677 2.00000
73 1.4323 -0.00000
74 1.5141 -0.00000
75 1.6727 -0.00000
76 1.8388 -0.00000
77 2.1029 -0.00000
78 2.2614 -0.00000
79 2.3995 -0.00000
80 2.8071 -0.00000
81 2.9375 -0.00000
82 3.0611 -0.00000
83 3.2470 -0.00000
84 3.3632 -0.00000
85 3.4560 -0.00000
86 3.5078 -0.00000
87 3.6236 -0.00000
88 3.6701 -0.00000
89 3.8416 -0.00000
90 3.8873 -0.00000
91 3.9788 -0.00000
92 4.2276 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.3349 2.00000
2 -20.5544 2.00000
3 -20.2810 2.00000
4 -20.2226 2.00000
5 -20.0669 2.00000
6 -20.0543 2.00000
7 -19.6184 2.00000
8 -10.7883 2.00000
9 -10.4039 2.00000
10 -10.0074 2.00000
11 -9.6623 2.00000
12 -9.3795 2.00000
13 -9.3005 2.00000
14 -9.1928 2.00000
15 -9.1368 2.00000
16 -9.1102 2.00000
17 -8.8952 2.00000
18 -8.7887 2.00000
19 -8.4564 2.00000
20 -8.2533 2.00000
21 -8.2243 2.00000
22 -7.8966 2.00000
23 -7.6136 2.00000
24 -7.2179 2.00000
25 -7.0934 2.00000
26 -6.9027 2.00000
27 -6.4707 2.00000
28 -6.3290 2.00000
29 -6.1139 2.00000
30 -5.7730 2.00000
31 -5.7458 2.00000
32 -5.6975 2.00000
33 -5.6344 2.00000
34 -5.3810 2.00000
35 -4.9519 2.00000
36 -4.8859 2.00000
37 -4.6719 2.00000
38 -4.5356 2.00000
39 -4.4532 2.00000
40 -4.4268 2.00000
41 -4.3641 2.00000
42 -4.1420 2.00000
43 -3.9506 2.00000
44 -3.7380 2.00000
45 -3.6818 2.00000
46 -3.5359 2.00000
47 -3.4092 2.00000
48 -3.3640 2.00000
49 -3.2558 2.00000
50 -3.0819 2.00000
51 -2.7691 2.00000
52 -2.6715 2.00000
53 -2.6264 2.00000
54 -2.4544 2.00000
55 -2.2759 2.00000
56 -2.0532 2.00000
57 -1.8780 2.00000
58 -1.7398 2.00000
59 -1.6386 2.00000
60 -1.6027 2.00000
61 -1.5411 2.00000
62 -1.2790 2.00000
63 -1.1990 2.00000
64 -1.0752 2.00000
65 -0.9526 2.00000
66 -0.7787 2.00000
67 -0.6629 2.00000
68 -0.6021 2.00000
69 -0.5709 2.00000
70 -0.3638 2.00000
71 -0.2098 2.00000
72 -0.1022 2.00003
73 1.5662 -0.00000
74 1.6511 -0.00000
75 2.0827 -0.00000
76 2.2123 -0.00000
77 2.3316 -0.00000
78 2.4051 -0.00000
79 2.4507 -0.00000
80 2.5208 -0.00000
81 2.6081 -0.00000
82 2.7425 -0.00000
83 2.7919 -0.00000
84 2.9958 -0.00000
85 3.2269 -0.00000
86 3.3246 -0.00000
87 3.4108 -0.00000
88 3.4508 -0.00000
89 3.5428 -0.00000
90 3.8075 -0.00000
91 3.9067 -0.00000
92 3.9538 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.3346 2.00000
2 -20.4103 2.00000
3 -20.4020 2.00000
4 -20.2805 2.00000
5 -20.2226 2.00000
6 -19.7454 2.00000
7 -19.7345 2.00000
8 -10.4671 2.00000
9 -10.2300 2.00000
10 -10.1249 2.00000
11 -9.7536 2.00000
12 -9.7048 2.00000
13 -9.4259 2.00000
14 -9.3142 2.00000
15 -9.1261 2.00000
16 -8.9441 2.00000
17 -8.9164 2.00000
18 -8.8852 2.00000
19 -8.8249 2.00000
20 -8.3369 2.00000
21 -8.3287 2.00000
22 -8.1271 2.00000
23 -7.6122 2.00000
24 -7.1427 2.00000
25 -7.1153 2.00000
26 -6.5848 2.00000
27 -6.3095 2.00000
28 -5.9424 2.00000
29 -5.7125 2.00000
30 -5.6237 2.00000
31 -5.4581 2.00000
32 -5.3297 2.00000
33 -5.3029 2.00000
34 -5.0959 2.00000
35 -4.9128 2.00000
36 -4.7424 2.00000
37 -4.5570 2.00000
38 -4.4752 2.00000
39 -4.3182 2.00000
40 -4.2449 2.00000
41 -4.0585 2.00000
42 -4.0422 2.00000
43 -4.0104 2.00000
44 -3.9622 2.00000
45 -3.7652 2.00000
46 -3.6901 2.00000
47 -3.3995 2.00000
48 -3.3191 2.00000
49 -3.2770 2.00000
50 -3.1418 2.00000
51 -3.0704 2.00000
52 -3.0081 2.00000
53 -2.8803 2.00000
54 -2.7135 2.00000
55 -2.6747 2.00000
56 -2.5056 2.00000
57 -2.3166 2.00000
58 -2.1425 2.00000
59 -2.0654 2.00000
60 -1.9326 2.00000
61 -1.7208 2.00000
62 -1.4970 2.00000
63 -1.4558 2.00000
64 -1.3631 2.00000
65 -1.2385 2.00000
66 -1.0398 2.00000
67 -0.9609 2.00000
68 -0.8581 2.00000
69 -0.6043 2.00000
70 -0.5015 2.00000
71 -0.3438 2.00000
72 -0.0631 2.00008
73 1.7556 -0.00000
74 2.0744 -0.00000
75 2.4457 -0.00000
76 2.5481 -0.00000
77 2.5835 -0.00000
78 2.7339 -0.00000
79 2.8018 -0.00000
80 2.9091 -0.00000
81 3.0303 -0.00000
82 3.0929 -0.00000
83 3.3096 -0.00000
84 3.4489 -0.00000
85 3.5305 -0.00000
86 3.6429 -0.00000
87 3.7919 -0.00000
88 3.9326 -0.00000
89 4.0144 -0.00000
90 4.0959 -0.00000
91 4.1486 -0.00000
92 4.2670 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.050 26.582 0.001 0.001 -0.000 0.001 0.001 -0.000
26.582 37.097 0.001 0.001 -0.000 0.002 0.001 -0.000
0.001 0.001 4.274 -0.000 -0.000 7.970 -0.001 -0.000
0.001 0.001 -0.000 4.274 0.000 -0.001 7.970 0.000
-0.000 -0.000 -0.000 0.000 4.274 -0.000 0.000 7.969
0.001 0.002 7.970 -0.001 -0.000 14.869 -0.001 -0.000
0.001 0.001 -0.001 7.970 0.000 -0.001 14.870 0.000
-0.000 -0.000 -0.000 0.000 7.969 -0.000 0.000 14.869
total augmentation occupancy for first ion, spin component: 1
5.579 -2.091 0.023 0.052 0.002 -0.008 -0.016 -0.001
-2.091 0.897 -0.024 -0.044 0.001 0.006 0.011 0.000
0.023 -0.024 2.982 0.007 0.019 -0.670 -0.000 -0.007
0.052 -0.044 0.007 2.905 0.003 -0.000 -0.652 -0.001
0.002 0.001 0.019 0.003 2.920 -0.007 -0.001 -0.649
-0.008 0.006 -0.670 -0.000 -0.007 0.159 -0.000 0.002
-0.016 0.011 -0.000 -0.652 -0.001 -0.000 0.154 0.000
-0.001 0.000 -0.007 -0.001 -0.649 0.002 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 54.17790 54.17790 54.17790
Ewald 13227.51639-15977.11872 13223.88455 53.32856 49.66794 -93.77140
Hartree 14676.81669-13458.92039 14576.07089 2.75520 18.82822 -9.56408
E(xc) -533.70948 -534.68509 -532.79117 0.21872 0.08078 -0.21353
Local -29702.85418 27601.85237-29579.62337 -47.70555 -58.22660 86.97907
n-local 695.76657 692.88816 687.21503 1.43775 -0.14572 -4.85475
augment -87.44092 -83.22834 -86.17914 -0.60654 -0.39406 1.36929
Kinetic 1670.95344 1699.32486 1651.88042 -10.69404 -9.84029 20.45539
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.2264133 -5.7092556 -5.3648923 -1.2658962 -0.0297252 0.3999855
in kB 1.8684583 -8.6981330 -8.1734905 -1.9286110 -0.0452868 0.6093837
external PRESSURE = -5.0010551 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
-----------------------------------------------------------------------------------------------
0.161E+00 0.924E+02 0.345E+01 -.122E+00 -.927E+02 -.363E+01 -.716E-01 0.236E+00 0.178E+00 -.398E-03 0.329E-03 -.274E-04
-.220E+00 0.906E+01 -.306E+00 0.257E+00 -.911E+01 0.874E-01 -.657E-01 0.505E-01 0.167E+00 -.471E-03 0.712E-03 -.368E-03
0.347E+00 0.897E+02 -.372E+01 -.312E+00 -.902E+02 0.382E+01 -.432E-01 0.531E+00 -.768E-01 -.103E-03 0.649E-03 0.443E-03
0.741E+00 0.789E+01 0.200E+01 -.613E+00 -.791E+01 -.144E+01 -.115E+00 0.369E-01 -.545E+00 0.244E-03 0.643E-03 -.101E-03
0.249E+02 -.316E+03 0.353E+02 -.241E+02 0.318E+03 -.335E+02 -.885E+00 -.187E+01 -.186E+01 -.202E-02 -.140E-02 0.304E-03
-.124E+02 -.323E+03 -.408E+02 0.113E+02 0.325E+03 0.390E+02 0.103E+01 -.237E+01 0.177E+01 -.163E-02 -.188E-02 -.115E-03
-.144E+01 -.169E+03 -.826E+01 0.160E+01 0.169E+03 0.725E+01 -.169E+00 0.133E+00 0.951E+00 -.136E-02 -.977E-04 -.462E-03
-.218E+01 -.183E+03 0.127E+02 0.202E+01 0.183E+03 -.106E+02 0.205E+00 0.561E+00 -.209E+01 0.883E-04 -.588E-03 0.195E-03
-.110E+01 -.763E+02 -.828E+00 0.111E+01 0.770E+02 0.606E+00 -.468E-01 -.756E+00 0.223E+00 -.505E-03 0.156E-03 0.609E-04
0.156E+01 0.187E+03 0.498E+02 -.165E+01 -.186E+03 -.515E+02 0.732E-01 -.133E+01 0.168E+01 -.137E-03 -.102E-02 -.119E-03
0.759E+00 -.824E+02 -.349E+01 -.103E+01 0.820E+02 0.295E+01 0.273E+00 0.411E+00 0.537E+00 0.155E-03 -.293E-03 0.339E-03
0.200E+01 0.186E+03 -.505E+02 -.209E+01 -.185E+03 0.522E+02 0.840E-01 -.134E+01 -.169E+01 -.265E-03 -.820E-03 0.130E-03
-.447E-01 0.943E+02 0.280E+01 0.279E-01 -.945E+02 -.304E+01 0.340E-01 0.236E+00 0.222E+00 0.391E-03 0.876E-03 -.118E-03
0.189E+00 0.136E+02 -.885E+00 -.186E+00 -.134E+02 0.503E+00 -.106E-01 -.175E+00 0.353E+00 0.469E-03 0.693E-03 -.352E-03
-.208E+00 0.914E+02 -.306E+01 0.193E+00 -.918E+02 0.332E+01 0.510E-02 0.476E+00 -.214E+00 0.253E-04 0.729E-03 0.493E-03
-.100E+01 0.109E+02 0.853E+00 0.817E+00 -.107E+02 -.606E+00 0.144E+00 -.230E+00 -.239E+00 -.232E-03 0.703E-03 0.659E-05
-.419E+02 -.254E+03 0.851E+01 0.445E+02 0.253E+03 -.883E+01 -.260E+01 0.184E+01 0.279E+00 0.953E-03 -.325E-02 -.554E-03
0.582E+01 -.125E+03 0.553E+02 -.623E+01 0.123E+03 -.557E+02 0.364E+00 0.142E+01 0.349E+00 0.225E-02 0.327E-02 0.186E-02
-.861E+00 -.169E+03 0.427E+01 0.126E+01 0.170E+03 -.360E+01 -.384E+00 -.528E+00 -.603E+00 -.320E-03 0.349E-03 0.428E-03
0.140E+01 -.676E+02 -.258E+00 -.132E+01 0.682E+02 0.303E-01 -.101E+00 -.608E+00 0.179E+00 0.580E-03 0.181E-04 -.107E-03
0.158E+01 0.187E+03 0.492E+02 -.168E+01 -.186E+03 -.508E+02 0.127E+00 -.129E+01 0.157E+01 0.147E-03 -.330E-03 -.687E-03
-.852E+00 -.765E+02 -.227E+01 0.108E+01 0.762E+02 0.197E+01 -.265E+00 0.255E+00 0.324E+00 -.711E-04 0.542E-03 0.620E-03
0.178E+01 0.187E+03 -.501E+02 -.184E+01 -.186E+03 0.518E+02 0.668E-01 -.147E+01 -.168E+01 0.240E-03 -.999E-03 -.342E-03
-.387E+02 -.426E+03 0.401E+01 0.685E+02 0.447E+03 -.102E+02 -.298E+02 -.214E+02 0.603E+01 0.120E-01 0.407E-02 -.140E-01
0.120E+02 -.629E+03 0.965E+01 -.156E+02 0.652E+03 -.400E+02 0.366E+01 -.232E+02 0.304E+02 0.210E-02 -.834E-02 0.560E-02
-.254E+02 0.615E+03 0.500E+02 0.486E+02 -.636E+03 -.565E+02 -.232E+02 0.212E+02 0.653E+01 0.218E-02 -.152E-02 -.771E-03
-.257E+02 0.608E+03 -.490E+02 0.493E+02 -.628E+03 0.548E+02 -.236E+02 0.204E+02 -.584E+01 0.170E-02 -.130E-02 0.888E-03
-.261E+02 0.620E+03 0.500E+02 0.494E+02 -.642E+03 -.567E+02 -.234E+02 0.217E+02 0.685E+01 0.204E-02 -.687E-03 -.601E-05
-.254E+02 0.610E+03 -.491E+02 0.492E+02 -.630E+03 0.552E+02 -.237E+02 0.201E+02 -.604E+01 0.173E-02 -.192E-02 0.110E-02
-.169E+02 -.647E+03 0.786E+02 0.101E+02 0.659E+03 -.118E+03 0.678E+01 -.123E+02 0.393E+02 0.263E-02 -.512E-02 0.167E-02
0.628E+02 -.224E+03 -.383E+02 -.645E+02 0.222E+03 0.400E+02 0.174E+01 0.287E+01 -.180E+01 -.240E-02 -.377E-02 0.119E-02
0.418E+02 0.107E+03 -.305E+02 -.471E+02 -.107E+03 0.351E+02 0.530E+01 0.729E+00 -.463E+01 -.529E-04 -.367E-03 0.460E-04
0.421E+02 0.106E+03 0.298E+02 -.474E+02 -.107E+03 -.344E+02 0.533E+01 0.785E+00 0.458E+01 -.255E-03 -.444E-03 -.164E-03
0.419E+02 0.107E+03 -.310E+02 -.471E+02 -.107E+03 0.356E+02 0.528E+01 0.660E+00 -.466E+01 -.604E-03 -.487E-03 0.454E-03
0.429E+02 0.108E+03 0.300E+02 -.482E+02 -.108E+03 -.346E+02 0.537E+01 0.872E+00 0.460E+01 0.500E-03 -.372E-03 0.476E-03
0.340E+02 -.971E+02 -.748E+02 -.375E+02 0.971E+02 0.822E+02 0.350E+01 0.639E-01 -.739E+01 -.320E-03 -.103E-02 0.186E-02
-.639E+02 -.130E+03 -.425E+02 0.702E+02 0.133E+03 0.471E+02 -.634E+01 -.272E+01 -.452E+01 0.123E-02 -.405E-03 0.444E-03
0.551E+02 -.661E+02 -.545E+02 -.609E+02 0.666E+02 0.600E+02 0.576E+01 -.482E+00 -.546E+01 0.266E-02 -.296E-03 -.200E-02
-----------------------------------------------------------------------------------------------
0.896E+02 -.236E+02 -.578E+02 -.142E-13 0.654E-12 0.426E-13 -.896E+02 0.236E+02 0.578E+02 0.232E-01 -.230E-01 -.166E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.32409 6.25185 1.97628 -0.032328 0.010723 -0.002832
1.35054 8.21285 0.66382 -0.028918 0.005696 -0.051515
3.22949 6.27621 3.37895 -0.007895 0.010071 0.019885
3.26522 8.23279 4.71411 0.013910 0.015165 0.010619
1.28880 14.19625 1.57671 -0.072670 -0.000549 0.002646
2.42143 14.29930 4.04302 -0.123272 -0.017432 0.011905
1.37960 12.01332 0.70102 -0.014533 -0.002284 -0.059490
3.24942 12.15340 4.72250 0.047835 0.007017 0.015861
1.36629 10.12083 2.05921 -0.037752 -0.069281 0.001485
1.29965 4.26606 0.65305 -0.017930 -0.011279 -0.019133
3.30178 10.19042 3.37302 0.004575 0.000221 -0.008054
3.21339 4.28168 4.68777 -0.007727 -0.005209 0.037461
5.14553 6.22485 1.99431 0.018129 0.075511 -0.025320
5.17497 8.16864 0.66128 -0.007013 -0.000219 -0.029419
7.07207 6.25601 3.37031 -0.009093 0.019407 0.046867
7.09126 8.20162 4.71801 -0.043631 -0.015283 0.008572
0.09841 14.05234 3.56647 -0.039491 -0.003242 -0.038300
5.21508 12.09316 0.62666 -0.042866 -0.003409 0.013735
7.15945 12.07919 4.70337 0.014870 -0.016343 0.064355
5.19455 10.12702 1.96732 -0.019126 -0.017754 -0.048665
5.12665 4.25310 0.65430 0.032723 0.018215 -0.031862
7.08765 10.13608 3.36739 -0.032199 -0.011177 0.025087
7.04500 4.26996 4.69119 0.012706 0.012251 -0.018947
5.32088 13.37844 1.71679 0.076260 -0.012659 -0.168157
6.66909 15.29706 3.85245 0.130267 0.043341 0.038602
1.35115 2.95013 1.71529 0.034344 -0.008945 0.054196
3.27497 2.98527 3.60331 0.001114 -0.026390 -0.040604
5.18472 2.92365 1.69768 -0.039373 -0.019905 0.099382
7.10206 2.96641 3.61228 -0.002464 -0.045218 -0.022142
3.68195 16.12041 1.73854 0.008610 -0.118188 0.120291
2.85231 15.22713 2.31631 0.043814 0.027501 -0.085084
0.58596 2.87789 2.36439 0.037600 0.026167 -0.021601
2.50457 2.90440 2.96137 0.028951 0.012928 0.010050
4.42157 2.86107 2.35118 0.072555 0.017531 -0.038366
6.33213 2.87447 2.97320 0.049957 0.038329 0.020031
6.26662 15.26574 4.74027 0.008183 0.063450 0.041361
4.42248 16.43116 2.29578 -0.023682 -0.041449 0.036135
4.59789 13.41531 2.37667 -0.034439 0.042691 0.030961
-----------------------------------------------------------------------------------
total drift: -0.018902 -0.036553 0.001043
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -207.9695045049 eV
energy without entropy= -207.9715442288 energy(sigma->0) = -207.97018441
d Force = 0.3326430E-02[ 0.276E-02, 0.389E-02] d Energy = 0.3358560E-02-0.321E-04
d Force =-0.3807102E+01[-0.381E+01,-0.381E+01] d Ewald =-0.3807104E+01 0.229E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.003359 1 .order -0.003326 -0.003890 -0.002763
(g-gl).g = 0.170E-01 g.g = 0.160E-01 gl.gl = 0.330E-01
g(Force) = 0.160E-01 g(Stress)= 0.000E+00 ortho =-0.528E-04
gamma = 0.51374
trial = 0.24282
opt step = 0.83773 (harmonic = 0.83773) maximal distance =0.01021034
next E = -207.972856 (d E = -0.00671)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1605645E-02 (-0.1763694E+00)
number of electron 143.9999953 magnetization
augmentation part -0.5734398 magnetization
free energy = -0.207967889677E+03 energy without entropy= -0.207969925118E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 2) ---------------------------------------
eigenvalue-minimisations : 852
total energy-change (2. order) :-0.5684077E-02 (-0.6404321E-02)
number of electron 143.9999953 magnetization
augmentation part -0.5763467 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8368
0.8368
free energy = -0.207973573754E+03 energy without entropy= -0.207975608555E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 3) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) : 0.2107104E-03 (-0.1631430E-03)
number of electron 143.9999953 magnetization
augmentation part -0.5761569 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2314
1.2314 1.2314
free energy = -0.207973363044E+03 energy without entropy= -0.207975397192E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 4) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.5806601E-04 (-0.5801877E-04)
number of electron 143.9999953 magnetization
augmentation part -0.5754655 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3091
1.9870 0.9701 0.9701
free energy = -0.207973304978E+03 energy without entropy= -0.207975339300E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 5) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.3839155E-04 (-0.3363506E-04)
number of electron 143.9999953 magnetization
augmentation part -0.5754238 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2734
2.2840 0.9198 0.9448 0.9448
free energy = -0.207973343369E+03 energy without entropy= -0.207975377829E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 6) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.6261071E-06 (-0.7387873E-05)
number of electron 143.9999953 magnetization
augmentation part -0.5754238 magnetization
free energy = -0.207973343995E+03 energy without entropy= -0.207975378341E+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 -88.6313 2 -88.6661 3 -88.6424 4 -88.6790 5 -88.3751
6 -88.4359 7 -88.5498 8 -88.6301 9 -88.5596 10 -89.0225
11 -88.6849 12 -89.0257 13 -88.6217 14 -88.6200 15 -88.6288
16 -88.6451 17 -89.1077 18 -89.1243 19 -88.5205 20 -88.5697
21 -89.0288 22 -88.6387 23 -89.0268 24 -75.9904 25 -75.9716
26 -75.8658 27 -75.8804 28 -75.8624 29 -75.8864 30 -76.8399
31 -32.9343 32 -39.1882 33 -39.1950 34 -39.1849 35 -39.2327
36 -40.1305 37 -40.5414 38 -39.9590
E-fermi : 0.5627 XC(G=0): -5.5942 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.2845 2.00000
2 -20.5893 2.00000
3 -20.2855 2.00000
4 -20.1987 2.00000
5 -20.0722 2.00000
6 -20.0589 2.00000
7 -19.5778 2.00000
8 -11.2470 2.00000
9 -10.7794 2.00000
10 -10.2830 2.00000
11 -9.6824 2.00000
12 -9.3203 2.00000
13 -9.2342 2.00000
14 -9.1872 2.00000
15 -8.9506 2.00000
16 -8.8365 2.00000
17 -8.6998 2.00000
18 -8.4794 2.00000
19 -8.1674 2.00000
20 -8.0486 2.00000
21 -8.0177 2.00000
22 -7.8266 2.00000
23 -7.5263 2.00000
24 -7.1750 2.00000
25 -7.0286 2.00000
26 -6.7638 2.00000
27 -6.4989 2.00000
28 -6.2832 2.00000
29 -6.2340 2.00000
30 -5.8910 2.00000
31 -5.6339 2.00000
32 -5.5915 2.00000
33 -5.3332 2.00000
34 -5.2292 2.00000
35 -5.0520 2.00000
36 -4.6652 2.00000
37 -4.5746 2.00000
38 -4.4681 2.00000
39 -4.3884 2.00000
40 -4.0154 2.00000
41 -3.9115 2.00000
42 -3.8953 2.00000
43 -3.8311 2.00000
44 -3.7040 2.00000
45 -3.5969 2.00000
46 -3.5813 2.00000
47 -3.4930 2.00000
48 -3.4669 2.00000
49 -3.3685 2.00000
50 -3.1719 2.00000
51 -2.9636 2.00000
52 -2.9530 2.00000
53 -2.8639 2.00000
54 -2.6098 2.00000
55 -2.4781 2.00000
56 -2.4250 2.00000
57 -2.2251 2.00000
58 -2.0981 2.00000
59 -2.0358 2.00000
60 -1.9106 2.00000
61 -1.6489 2.00000
62 -1.5547 2.00000
63 -1.4527 2.00000
64 -1.3751 2.00000
65 -1.2064 2.00000
66 -1.1326 2.00000
67 -0.8501 2.00000
68 -0.5540 2.00000
69 -0.4604 2.00000
70 -0.2807 2.00000
71 0.0377 2.00130
72 0.3950 1.99851
73 1.4082 -0.00000
74 1.4718 -0.00000
75 1.6168 -0.00000
76 1.6409 -0.00000
77 1.8455 -0.00000
78 1.8657 -0.00000
79 1.9898 -0.00000
80 2.0647 -0.00000
81 2.2108 -0.00000
82 2.4441 -0.00000
83 2.6798 -0.00000
84 2.8421 -0.00000
85 2.9866 -0.00000
86 3.2274 -0.00000
87 3.2755 -0.00000
88 3.3532 -0.00000
89 3.3705 -0.00000
90 3.4456 -0.00000
91 3.6169 -0.00000
92 3.6618 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.2843 2.00000
2 -20.4374 2.00000
3 -20.4300 2.00000
4 -20.2853 2.00000
5 -20.1986 2.00000
6 -19.7200 2.00000
7 -19.7096 2.00000
8 -10.8811 2.00000
9 -10.6588 2.00000
10 -10.4932 2.00000
11 -10.0333 2.00000
12 -9.8963 2.00000
13 -9.4477 2.00000
14 -9.3082 2.00000
15 -9.0215 2.00000
16 -8.6078 2.00000
17 -8.4040 2.00000
18 -8.2925 2.00000
19 -8.2605 2.00000
20 -8.0741 2.00000
21 -7.7898 2.00000
22 -7.4064 2.00000
23 -7.3474 2.00000
24 -7.2214 2.00000
25 -7.0946 2.00000
26 -6.6926 2.00000
27 -6.4075 2.00000
28 -6.3930 2.00000
29 -6.3330 2.00000
30 -5.9795 2.00000
31 -5.7741 2.00000
32 -5.4730 2.00000
33 -5.2530 2.00000
34 -5.0529 2.00000
35 -4.7022 2.00000
36 -4.5433 2.00000
37 -4.2777 2.00000
38 -4.2688 2.00000
39 -4.2069 2.00000
40 -4.0730 2.00000
41 -4.0174 2.00000
42 -3.8441 2.00000
43 -3.8119 2.00000
44 -3.7555 2.00000
45 -3.6512 2.00000
46 -3.6067 2.00000
47 -3.5188 2.00000
48 -3.4155 2.00000
49 -3.2545 2.00000
50 -3.2429 2.00000
51 -2.9792 2.00000
52 -2.8625 2.00000
53 -2.7640 2.00000
54 -2.7146 2.00000
55 -2.6081 2.00000
56 -2.5715 2.00000
57 -2.3515 2.00000
58 -2.2095 2.00000
59 -2.0442 2.00000
60 -2.0345 2.00000
61 -2.0067 2.00000
62 -1.8905 2.00000
63 -1.7678 2.00000
64 -1.5737 2.00000
65 -1.3978 2.00000
66 -1.1860 2.00000
67 -1.1796 2.00000
68 -1.1132 2.00000
69 -1.0528 2.00000
70 -0.7044 2.00000
71 -0.4939 2.00000
72 -0.3706 2.00000
73 1.4273 -0.00000
74 1.5127 -0.00000
75 1.6744 -0.00000
76 1.8345 -0.00000
77 2.1032 -0.00000
78 2.2587 -0.00000
79 2.3959 -0.00000
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band No. band energies occupation
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k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
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2 -20.4133 2.00000
3 -20.4053 2.00000
4 -20.2745 2.00000
5 -20.2070 2.00000
6 -19.7484 2.00000
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63 -1.4558 2.00000
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78 2.7363 -0.00000
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91 4.1459 -0.00000
92 4.2662 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.050 26.582 0.001 0.001 -0.000 0.001 0.001 -0.000
26.582 37.096 0.001 0.001 -0.000 0.002 0.001 -0.000
0.001 0.001 4.274 -0.000 -0.000 7.969 -0.001 -0.000
0.001 0.001 -0.000 4.274 0.000 -0.001 7.969 0.000
-0.000 -0.000 -0.000 0.000 4.274 -0.000 0.000 7.969
0.001 0.002 7.969 -0.001 -0.000 14.869 -0.001 -0.000
0.001 0.001 -0.001 7.969 0.000 -0.001 14.869 0.000
-0.000 -0.000 -0.000 0.000 7.969 -0.000 0.000 14.869
total augmentation occupancy for first ion, spin component: 1
5.573 -2.087 0.020 0.051 0.001 -0.007 -0.016 -0.001
-2.087 0.895 -0.022 -0.043 0.002 0.006 0.011 0.000
0.020 -0.022 2.978 0.009 0.018 -0.668 -0.001 -0.007
0.051 -0.043 0.009 2.903 0.002 -0.001 -0.651 -0.001
0.001 0.002 0.018 0.002 2.917 -0.007 -0.001 -0.648
-0.007 0.006 -0.668 -0.001 -0.007 0.158 -0.000 0.002
-0.016 0.011 -0.001 -0.651 -0.001 -0.000 0.154 0.000
-0.001 0.000 -0.007 -0.001 -0.648 0.002 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 54.17790 54.17790 54.17790
Ewald 13237.52891-15989.37747 13235.45367 52.75873 51.24779 -93.03402
Hartree 14686.74946-13470.09949 14586.67557 2.56961 19.14528 -10.03192
E(xc) -533.70817 -534.67624 -532.78452 0.21772 0.08389 -0.21216
Local -29723.19646 27625.20925-29601.72524 -47.07768 -59.86397 87.17497
n-local 696.03942 692.94708 687.41546 1.41886 -0.12753 -4.87665
augment -87.43986 -83.23783 -86.19658 -0.61041 -0.40687 1.35702
Kinetic 1670.95034 1699.36301 1651.63097 -10.62927 -10.01851 20.27079
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.1015360 -5.6937889 -5.3527530 -1.3524490 0.0600891 0.6480275
in kB 1.6782060 -8.6745693 -8.1549962 -2.0604755 0.0915466 0.9872793
external PRESSURE = -5.0504532 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
-----------------------------------------------------------------------------------------------
0.977E-01 0.925E+02 0.343E+01 -.566E-01 -.927E+02 -.361E+01 -.676E-01 0.253E+00 0.178E+00 -.747E-03 0.129E-02 -.168E-04
-.327E+00 0.916E+01 -.317E+00 0.357E+00 -.920E+01 0.113E+00 -.501E-01 0.306E-01 0.170E+00 -.957E-03 0.122E-02 -.634E-03
0.316E+00 0.898E+02 -.363E+01 -.282E+00 -.904E+02 0.373E+01 -.387E-01 0.516E+00 -.105E+00 -.105E-03 0.216E-02 0.830E-03
0.784E+00 0.786E+01 0.195E+01 -.656E+00 -.788E+01 -.141E+01 -.124E+00 0.341E-01 -.525E+00 0.527E-03 0.110E-02 -.312E-03
0.246E+02 -.316E+03 0.355E+02 -.237E+02 0.318E+03 -.336E+02 -.913E+00 -.190E+01 -.193E+01 -.331E-02 -.152E-02 0.125E-02
-.127E+02 -.323E+03 -.409E+02 0.116E+02 0.325E+03 0.391E+02 0.108E+01 -.241E+01 0.183E+01 -.320E-02 -.293E-02 -.893E-03
-.179E+01 -.169E+03 -.843E+01 0.193E+01 0.169E+03 0.741E+01 -.132E+00 0.164E+00 0.988E+00 -.223E-02 -.273E-02 -.116E-02
-.210E+01 -.184E+03 0.129E+02 0.195E+01 0.183E+03 -.108E+02 0.156E+00 0.557E+00 -.210E+01 0.360E-03 -.376E-02 -.134E-03
-.116E+01 -.763E+02 -.888E+00 0.117E+01 0.770E+02 0.661E+00 -.443E-01 -.725E+00 0.231E+00 -.732E-03 -.146E-02 -.196E-04
0.156E+01 0.187E+03 0.498E+02 -.165E+01 -.186E+03 -.515E+02 0.672E-01 -.132E+01 0.168E+01 -.174E-03 -.184E-03 -.381E-03
0.752E+00 -.827E+02 -.338E+01 -.102E+01 0.823E+02 0.284E+01 0.271E+00 0.435E+00 0.527E+00 0.302E-03 -.167E-02 0.840E-03
0.192E+01 0.187E+03 -.506E+02 -.201E+01 -.185E+03 0.523E+02 0.956E-01 -.133E+01 -.169E+01 -.441E-03 -.154E-03 0.396E-03
0.270E-01 0.944E+02 0.276E+01 -.438E-01 -.945E+02 -.301E+01 0.168E-01 0.198E+00 0.237E+00 0.876E-03 0.262E-02 -.191E-03
0.300E+00 0.136E+02 -.932E+00 -.289E+00 -.134E+02 0.558E+00 -.249E-01 -.160E+00 0.360E+00 0.898E-03 0.117E-02 -.617E-03
-.203E+00 0.915E+02 -.296E+01 0.185E+00 -.920E+02 0.323E+01 0.231E-02 0.455E+00 -.245E+00 0.102E-03 0.220E-02 0.109E-02
-.104E+01 0.110E+02 0.854E+00 0.851E+00 -.108E+02 -.622E+00 0.158E+00 -.210E+00 -.243E+00 -.518E-03 0.891E-03 0.275E-04
-.418E+02 -.254E+03 0.923E+01 0.444E+02 0.252E+03 -.949E+01 -.264E+01 0.173E+01 0.265E+00 0.252E-03 -.202E-02 -.108E-03
0.650E+01 -.124E+03 0.547E+02 -.686E+01 0.123E+03 -.551E+02 0.332E+00 0.135E+01 0.378E+00 0.241E-02 -.246E-02 -.179E-02
-.988E+00 -.169E+03 0.453E+01 0.136E+01 0.170E+03 -.387E+01 -.356E+00 -.508E+00 -.662E+00 -.476E-03 -.251E-02 0.521E-03
0.146E+01 -.680E+02 -.362E+00 -.139E+01 0.686E+02 0.140E+00 -.950E-01 -.582E+00 0.183E+00 0.477E-03 -.177E-02 -.567E-03
0.158E+01 0.187E+03 0.494E+02 -.168E+01 -.186E+03 -.510E+02 0.114E+00 -.125E+01 0.157E+01 0.574E-03 -.110E-03 -.615E-03
-.802E+00 -.765E+02 -.210E+01 0.104E+01 0.762E+02 0.182E+01 -.267E+00 0.242E+00 0.293E+00 -.225E-03 -.760E-03 0.154E-02
0.178E+01 0.188E+03 -.501E+02 -.184E+01 -.186E+03 0.518E+02 0.553E-01 -.146E+01 -.166E+01 0.623E-03 0.396E-03 0.793E-04
-.378E+02 -.426E+03 0.359E+01 0.671E+02 0.448E+03 -.959E+01 -.295E+02 -.214E+02 0.611E+01 0.183E-01 0.765E-02 -.398E-01
0.126E+02 -.629E+03 0.968E+01 -.164E+02 0.652E+03 -.402E+02 0.387E+01 -.230E+02 0.304E+02 0.136E-02 -.143E-01 0.125E-01
-.254E+02 0.615E+03 0.499E+02 0.486E+02 -.637E+03 -.564E+02 -.232E+02 0.211E+02 0.651E+01 0.747E-02 0.209E-02 -.176E-02
-.257E+02 0.608E+03 -.490E+02 0.492E+02 -.628E+03 0.547E+02 -.235E+02 0.203E+02 -.582E+01 0.523E-02 0.258E-02 0.176E-02
-.259E+02 0.620E+03 0.498E+02 0.492E+02 -.641E+03 -.564E+02 -.234E+02 0.217E+02 0.676E+01 0.747E-02 0.391E-02 0.817E-03
-.254E+02 0.611E+03 -.491E+02 0.491E+02 -.631E+03 0.551E+02 -.237E+02 0.202E+02 -.603E+01 0.652E-02 0.116E-02 0.272E-02
-.163E+02 -.647E+03 0.778E+02 0.921E+01 0.659E+03 -.117E+03 0.694E+01 -.124E+02 0.391E+02 0.616E-02 0.338E-03 0.293E-02
0.621E+02 -.225E+03 -.376E+02 -.637E+02 0.222E+03 0.392E+02 0.180E+01 0.294E+01 -.183E+01 -.461E-02 -.423E-02 0.212E-02
0.418E+02 0.107E+03 -.305E+02 -.470E+02 -.108E+03 0.351E+02 0.529E+01 0.735E+00 -.462E+01 -.969E-04 -.157E-03 0.164E-03
0.420E+02 0.106E+03 0.298E+02 -.473E+02 -.107E+03 -.344E+02 0.531E+01 0.797E+00 0.458E+01 -.420E-03 -.303E-03 -.422E-03
0.418E+02 0.107E+03 -.308E+02 -.470E+02 -.108E+03 0.354E+02 0.526E+01 0.670E+00 -.463E+01 -.402E-03 -.366E-03 0.386E-03
0.428E+02 0.107E+03 0.300E+02 -.482E+02 -.108E+03 -.346E+02 0.537E+01 0.862E+00 0.460E+01 0.271E-05 -.249E-03 -.727E-04
0.335E+02 -.978E+02 -.752E+02 -.370E+02 0.979E+02 0.828E+02 0.346E+01 -.242E-02 -.746E+01 0.818E-03 -.102E-02 -.153E-04
-.640E+02 -.130E+03 -.425E+02 0.704E+02 0.132E+03 0.471E+02 -.636E+01 -.269E+01 -.451E+01 0.162E-02 -.203E-03 0.650E-03
0.542E+02 -.662E+02 -.541E+02 -.596E+02 0.667E+02 0.593E+02 0.557E+01 -.482E+00 -.533E+01 -.638E-03 -.589E-03 0.610E-03
-----------------------------------------------------------------------------------------------
0.892E+02 -.235E+02 -.576E+02 0.426E-13 0.895E-12 0.213E-13 -.892E+02 0.235E+02 0.576E+02 0.431E-01 -.147E-01 -.183E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.32495 6.25201 1.97703 -0.026584 0.021048 -0.002439
1.35000 8.21270 0.66144 -0.019981 -0.004598 -0.034688
3.23095 6.27707 3.38058 -0.003943 0.003210 -0.001762
3.26586 8.23392 4.71363 0.004915 0.007886 0.010897
1.28307 14.19805 1.57538 -0.071118 -0.036166 -0.032897
2.41267 14.29826 4.04276 -0.097575 -0.037418 0.024182
1.37703 12.01131 0.69994 0.004549 0.009200 -0.028000
3.24796 12.15399 4.72143 0.014298 0.003505 0.003012
1.36451 10.11784 2.05937 -0.038869 -0.049226 0.003956
1.30175 4.26676 0.65316 -0.018467 -0.004722 -0.011332
3.30017 10.18998 3.37306 0.005629 0.008707 -0.018959
3.21533 4.28185 4.68911 0.002320 0.008739 0.035558
5.14784 6.22861 1.99388 0.001469 0.041164 -0.011309
5.17462 8.16977 0.66025 -0.013016 0.004622 -0.014454
7.07342 6.25694 3.37250 -0.014123 0.009766 0.023274
7.08986 8.20021 4.71968 -0.031873 0.000935 -0.011678
0.09292 14.04727 3.56190 -0.045262 -0.041646 0.008186
5.21135 12.09264 0.62293 -0.025649 -0.009221 0.036651
7.15716 12.07446 4.70679 0.016754 -0.002729 0.002774
5.19231 10.12744 1.96628 -0.019094 -0.007646 -0.038912
5.13013 4.25358 0.65461 0.019697 0.046422 -0.035293
7.08532 10.13367 3.36766 -0.026028 -0.012204 0.019938
7.04816 4.27031 4.69099 -0.001275 0.015189 -0.008338
5.32410 13.38377 1.70488 -0.169802 0.012148 0.072929
6.66871 15.29122 3.85778 0.124672 0.080217 -0.037042
1.35371 2.95135 1.71541 0.022883 -0.023133 0.069841
3.27687 2.98713 3.60344 -0.003805 -0.042826 -0.055965
5.18729 2.92608 1.69883 -0.056083 -0.039535 0.131176
7.10436 2.96694 3.61273 -0.002628 -0.053242 -0.033780
3.68151 16.11999 1.74115 -0.132800 -0.260962 0.170857
2.84635 15.22320 2.31854 0.203000 0.202410 -0.167108
0.58802 2.87802 2.36437 0.049114 0.028476 -0.029423
2.50688 2.90440 2.96071 0.034072 0.020994 0.020809
4.42289 2.86173 2.35199 0.095964 0.025749 -0.054632
6.33425 2.87632 2.97343 0.052849 0.036354 0.021712
6.27387 15.26783 4.74741 -0.018566 0.050276 0.109878
4.42406 16.42654 2.29742 -0.024562 -0.044918 0.058256
4.59843 13.42235 2.37313 0.208919 0.033173 -0.195873
-----------------------------------------------------------------------------------
total drift: -0.024265 -0.024326 -0.009733
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -207.9733439955 eV
energy without entropy= -207.9753783414 energy(sigma->0) = -207.97402211
d Force = 0.3840278E-02[ 0.912E-03, 0.677E-02] d Energy = 0.3839491E-02 0.788E-06
d Force =-0.9322857E+01[-0.932E+01,-0.933E+01] d Ewald =-0.9322886E+01 0.294E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.2666190E-02 (-0.2294157E-01)
number of electron 143.9999956 magnetization
augmentation part -0.5747010 magnetization
free energy = -0.207976009560E+03 energy without entropy= -0.207978043959E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 2) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.7442848E-03 (-0.8200000E-03)
number of electron 143.9999956 magnetization
augmentation part -0.5744464 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8805
0.8805
free energy = -0.207976753844E+03 energy without entropy= -0.207978788015E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 3) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) : 0.1989344E-04 (-0.1320305E-04)
number of electron 143.9999956 magnetization
augmentation part -0.5747450 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5246
1.0453 2.0040
free energy = -0.207976733951E+03 energy without entropy= -0.207978767924E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 4) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.2360519E-05 (-0.1133668E-04)
number of electron 143.9999956 magnetization
augmentation part -0.5745391 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3214
2.1458 0.9823 0.8360
free energy = -0.207976736311E+03 energy without entropy= -0.207978770027E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 5) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4492149E-05 (-0.4544709E-05)
number of electron 143.9999956 magnetization
augmentation part -0.5745391 magnetization
free energy = -0.207976740804E+03 energy without entropy= -0.207978774576E+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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FORCE on cell =-STRESS in cart. coord. units (eV):
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Alpha Z 54.17790 54.17790 54.17790
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Hartree 14691.21597-13474.28003 14590.67827 2.48564 19.32654 -10.18470
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VOLUME and BASIS-vectors are now :
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0.542E+02 -.663E+02 -.543E+02 -.596E+02 0.668E+02 0.595E+02 0.557E+01 -.489E+00 -.535E+01 0.142E-02 0.196E-03 -.127E-02
-----------------------------------------------------------------------------------------------
0.892E+02 -.233E+02 -.576E+02 -.284E-13 -.853E-13 -.426E-13 -.893E+02 0.233E+02 0.576E+02 0.640E-02 0.762E-02 0.491E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.32506 6.25222 1.97727 -0.023358 0.022020 -0.001487
1.34968 8.21262 0.66038 -0.016010 -0.008605 -0.023461
3.23143 6.27739 3.38113 -0.001358 0.002257 -0.009219
3.26612 8.23436 4.71354 0.000292 0.005653 0.009273
1.28060 14.19841 1.57470 -0.055703 -0.037519 -0.037279
2.40896 14.29764 4.04285 -0.083427 -0.031159 0.013548
1.37618 12.01068 0.69937 0.011720 0.006040 -0.012322
3.24756 12.15421 4.72109 0.001349 0.001640 -0.004738
1.36362 10.11646 2.05945 -0.036645 -0.035609 0.002081
1.30234 4.26697 0.65312 -0.017156 -0.009316 0.000061
3.29966 10.18988 3.37295 0.004219 0.010826 -0.021399
3.21601 4.28197 4.68982 0.005571 -0.001189 0.019212
5.14864 6.23019 1.99365 -0.003954 0.026620 -0.005089
5.17441 8.17019 0.65980 -0.014827 0.008914 -0.012006
7.07379 6.25733 3.37342 -0.013803 0.006688 0.012054
7.08915 8.19973 4.72017 -0.030865 0.003508 -0.016976
0.09071 14.04523 3.56038 -0.035103 -0.055401 0.019281
5.20988 12.09239 0.62191 -0.017623 -0.007222 0.044614
7.15649 12.07280 4.70799 0.013050 0.001211 -0.018100
5.19141 10.12753 1.96564 -0.015213 -0.002818 -0.031202
5.13148 4.25408 0.65447 0.014795 0.036816 -0.019153
7.08434 10.13276 3.36790 -0.024573 -0.010967 0.017002
7.04924 4.27054 4.69087 -0.003550 0.004415 -0.012289
5.32402 13.38570 1.70129 -0.159164 0.003739 0.063659
6.66946 15.28977 3.85936 0.085435 0.102644 -0.006088
1.35476 2.95160 1.71595 0.031823 -0.016955 0.049427
3.27750 2.98748 3.60309 0.006828 -0.033084 -0.029852
5.18778 2.92664 1.70015 -0.015252 -0.023359 0.081776
7.10513 2.96675 3.61265 0.013279 -0.042506 -0.013677
3.68042 16.11801 1.74326 -0.054361 -0.188742 0.139412
2.84572 15.22327 2.31812 0.131214 0.130340 -0.112025
0.58907 2.87827 2.36416 0.037438 0.026039 -0.018433
2.50792 2.90455 2.96062 0.021801 0.021509 0.012458
4.42403 2.86214 2.35188 0.060453 0.024113 -0.025097
6.33536 2.87721 2.97366 0.036043 0.031993 0.008353
6.27625 15.26891 4.75065 0.000890 0.047019 0.071365
4.42443 16.42462 2.29840 -0.045272 -0.053103 0.045825
4.60010 13.42502 2.37052 0.191017 0.033551 -0.179508
-----------------------------------------------------------------------------------
total drift: -0.027535 -0.025236 -0.008946
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -207.9767408036 eV
energy without entropy= -207.9787745758 energy(sigma->0) = -207.97741873
d Force = 0.3384378E-02[ 0.297E-02, 0.380E-02] d Energy = 0.3396808E-02-0.124E-04
d Force =-0.4166687E+01[-0.417E+01,-0.417E+01] d Ewald =-0.4166687E+01-0.475E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.003397 1 .order -0.003384 -0.003803 -0.002965
(g-gl).g = 0.225E-01 g.g = 0.238E-01 gl.gl = 0.160E-01
g(Force) = 0.238E-01 g(Stress)= 0.000E+00 ortho = 0.153E-02
gamma = 1.40254
trial = 0.14633
opt step = 0.58532 (harmonic = 0.66423) maximal distance =0.01295054
next E = -207.981976 (d E = -0.00863)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.9414478E-03 (-0.2065664E+00)
number of electron 143.9999968 magnetization
augmentation part -0.5723599 magnetization
free energy = -0.207975794864E+03 energy without entropy= -0.207977828726E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 2) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.6603943E-02 (-0.7337288E-02)
number of electron 143.9999968 magnetization
augmentation part -0.5714107 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8678
0.8678
free energy = -0.207982398807E+03 energy without entropy= -0.207984431653E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 3) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) : 0.2356634E-03 (-0.1238138E-03)
number of electron 143.9999968 magnetization
augmentation part -0.5722403 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4846
1.0614 1.9079
free energy = -0.207982163143E+03 energy without entropy= -0.207984195499E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 4) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.7724122E-04 (-0.1010428E-03)
number of electron 143.9999968 magnetization
augmentation part -0.5719788 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3237
2.1668 0.9818 0.8226
free energy = -0.207982085902E+03 energy without entropy= -0.207984117637E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 5) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.3353637E-04 (-0.4368132E-04)
number of electron 143.9999968 magnetization
augmentation part -0.5716779 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2497
2.3096 0.9000 0.8945 0.8945
free energy = -0.207982119439E+03 energy without entropy= -0.207984151215E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 6) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.1058649E-04 (-0.9663567E-05)
number of electron 143.9999968 magnetization
augmentation part -0.5719429 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2331
2.3517 0.9152 0.9152 0.9916 0.9916
free energy = -0.207982108852E+03 energy without entropy= -0.207984140606E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 7) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) : 0.6534920E-06 (-0.2442275E-05)
number of electron 143.9999968 magnetization
augmentation part -0.5719429 magnetization
free energy = -0.207982108199E+03 energy without entropy= -0.207984140024E+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 -88.6253 2 -88.6594 3 -88.6347 4 -88.6717 5 -88.3731
6 -88.4240 7 -88.5445 8 -88.6222 9 -88.5504 10 -89.0183
11 -88.6781 12 -89.0208 13 -88.6167 14 -88.6142 15 -88.6232
16 -88.6371 17 -89.0959 18 -89.1211 19 -88.5109 20 -88.5663
21 -89.0283 22 -88.6300 23 -89.0242 24 -75.9948 25 -75.9775
26 -75.8550 27 -75.8547 28 -75.8476 29 -75.8737 30 -76.8992
31 -32.9415 32 -39.1962 33 -39.1908 34 -39.2233 35 -39.2379
36 -40.1000 37 -40.5758 38 -39.9908
E-fermi : 0.5660 XC(G=0): -5.5948 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3683 2.00000
2 -20.5843 2.00000
3 -20.2879 2.00000
4 -20.2071 2.00000
5 -20.0605 2.00000
6 -20.0559 2.00000
7 -19.5669 2.00000
8 -11.2452 2.00000
9 -10.7744 2.00000
10 -10.2831 2.00000
11 -9.7075 2.00000
12 -9.3707 2.00000
13 -9.2324 2.00000
14 -9.1896 2.00000
15 -8.9485 2.00000
16 -8.8336 2.00000
17 -8.7002 2.00000
18 -8.4820 2.00000
19 -8.1637 2.00000
20 -8.0483 2.00000
21 -8.0215 2.00000
22 -7.8188 2.00000
23 -7.5204 2.00000
24 -7.1721 2.00000
25 -7.0225 2.00000
26 -6.7568 2.00000
27 -6.4912 2.00000
28 -6.2798 2.00000
29 -6.2273 2.00000
30 -5.8839 2.00000
31 -5.6356 2.00000
32 -5.5940 2.00000
33 -5.3323 2.00000
34 -5.2324 2.00000
35 -5.0461 2.00000
36 -4.6788 2.00000
37 -4.6223 2.00000
38 -4.4562 2.00000
39 -4.4026 2.00000
40 -4.0241 2.00000
41 -3.8972 2.00000
42 -3.8815 2.00000
43 -3.8279 2.00000
44 -3.7062 2.00000
45 -3.6002 2.00000
46 -3.5687 2.00000
47 -3.4797 2.00000
48 -3.4564 2.00000
49 -3.3652 2.00000
50 -3.1707 2.00000
51 -2.9638 2.00000
52 -2.9498 2.00000
53 -2.8511 2.00000
54 -2.6046 2.00000
55 -2.4711 2.00000
56 -2.4178 2.00000
57 -2.2186 2.00000
58 -2.0971 2.00000
59 -2.0306 2.00000
60 -1.9013 2.00000
61 -1.6381 2.00000
62 -1.5446 2.00000
63 -1.4470 2.00000
64 -1.3730 2.00000
65 -1.2010 2.00000
66 -1.1249 2.00000
67 -0.8472 2.00000
68 -0.5456 2.00000
69 -0.4551 2.00000
70 -0.2734 2.00000
71 0.0386 2.00123
72 0.3983 1.99856
73 1.4104 -0.00000
74 1.4741 -0.00000
75 1.6219 -0.00000
76 1.6540 -0.00000
77 1.8513 -0.00000
78 1.8768 -0.00000
79 1.9957 -0.00000
80 2.0743 -0.00000
81 2.2192 -0.00000
82 2.4458 -0.00000
83 2.6811 -0.00000
84 2.8468 -0.00000
85 2.9955 -0.00000
86 3.2320 -0.00000
87 3.2857 -0.00000
88 3.3622 -0.00000
89 3.3756 -0.00000
90 3.4485 -0.00000
91 3.6104 -0.00000
92 3.6655 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.3681 2.00000
2 -20.4315 2.00000
3 -20.4246 2.00000
4 -20.2877 2.00000
5 -20.2070 2.00000
6 -19.7150 2.00000
7 -19.6953 2.00000
8 -10.8745 2.00000
9 -10.6608 2.00000
10 -10.4899 2.00000
11 -10.0312 2.00000
12 -9.9015 2.00000
13 -9.5093 2.00000
14 -9.3142 2.00000
15 -9.0263 2.00000
16 -8.6108 2.00000
17 -8.4084 2.00000
18 -8.2861 2.00000
19 -8.2614 2.00000
20 -8.0684 2.00000
21 -7.7886 2.00000
22 -7.4007 2.00000
23 -7.3458 2.00000
24 -7.2141 2.00000
25 -7.0915 2.00000
26 -6.6819 2.00000
27 -6.3998 2.00000
28 -6.3860 2.00000
29 -6.3294 2.00000
30 -5.9794 2.00000
31 -5.7710 2.00000
32 -5.4829 2.00000
33 -5.2490 2.00000
34 -5.0586 2.00000
35 -4.7036 2.00000
36 -4.6070 2.00000
37 -4.2605 2.00000
38 -4.2587 2.00000
39 -4.2036 2.00000
40 -4.0756 2.00000
41 -4.0197 2.00000
42 -3.8355 2.00000
43 -3.8001 2.00000
44 -3.7476 2.00000
45 -3.6481 2.00000
46 -3.6103 2.00000
47 -3.5207 2.00000
48 -3.4198 2.00000
49 -3.2420 2.00000
50 -3.2349 2.00000
51 -2.9707 2.00000
52 -2.8570 2.00000
53 -2.7654 2.00000
54 -2.7093 2.00000
55 -2.5991 2.00000
56 -2.5654 2.00000
57 -2.3492 2.00000
58 -2.1970 2.00000
59 -2.0405 2.00000
60 -2.0314 2.00000
61 -2.0027 2.00000
62 -1.8870 2.00000
63 -1.7587 2.00000
64 -1.5652 2.00000
65 -1.3942 2.00000
66 -1.1815 2.00000
67 -1.1726 2.00000
68 -1.1058 2.00000
69 -1.0506 2.00000
70 -0.7015 2.00000
71 -0.4790 2.00000
72 -0.3641 2.00000
73 1.4410 -0.00000
74 1.5182 -0.00000
75 1.6853 -0.00000
76 1.8407 -0.00000
77 2.1112 -0.00000
78 2.2677 -0.00000
79 2.4023 -0.00000
80 2.8175 -0.00000
81 2.9396 -0.00000
82 3.0663 -0.00000
83 3.2490 -0.00000
84 3.3611 -0.00000
85 3.4647 -0.00000
86 3.5109 -0.00000
87 3.6403 -0.00000
88 3.6806 -0.00000
89 3.8487 -0.00000
90 3.8847 -0.00000
91 3.9775 -0.00000
92 4.2326 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.3679 2.00000
2 -20.5529 2.00000
3 -20.2758 2.00000
4 -20.2170 2.00000
5 -20.0585 2.00000
6 -20.0541 2.00000
7 -19.6100 2.00000
8 -10.7899 2.00000
9 -10.4047 2.00000
10 -10.0150 2.00000
11 -9.6736 2.00000
12 -9.3962 2.00000
13 -9.3052 2.00000
14 -9.2001 2.00000
15 -9.1365 2.00000
16 -9.1111 2.00000
17 -8.8919 2.00000
18 -8.7899 2.00000
19 -8.4575 2.00000
20 -8.2530 2.00000
21 -8.2283 2.00000
22 -7.9076 2.00000
23 -7.6022 2.00000
24 -7.2178 2.00000
25 -7.0889 2.00000
26 -6.9028 2.00000
27 -6.4670 2.00000
28 -6.3261 2.00000
29 -6.1098 2.00000
30 -5.7711 2.00000
31 -5.7409 2.00000
32 -5.6956 2.00000
33 -5.6346 2.00000
34 -5.3766 2.00000
35 -4.9529 2.00000
36 -4.8874 2.00000
37 -4.6703 2.00000
38 -4.5586 2.00000
39 -4.4425 2.00000
40 -4.4180 2.00000
41 -4.3668 2.00000
42 -4.1372 2.00000
43 -3.9502 2.00000
44 -3.7312 2.00000
45 -3.6808 2.00000
46 -3.5380 2.00000
47 -3.4003 2.00000
48 -3.3548 2.00000
49 -3.2629 2.00000
50 -3.0721 2.00000
51 -2.7637 2.00000
52 -2.6650 2.00000
53 -2.6195 2.00000
54 -2.4533 2.00000
55 -2.2711 2.00000
56 -2.0470 2.00000
57 -1.8706 2.00000
58 -1.7378 2.00000
59 -1.6334 2.00000
60 -1.5982 2.00000
61 -1.5393 2.00000
62 -1.2714 2.00000
63 -1.1944 2.00000
64 -1.0691 2.00000
65 -0.9433 2.00000
66 -0.7680 2.00000
67 -0.6656 2.00000
68 -0.6026 2.00000
69 -0.5715 2.00000
70 -0.3647 2.00000
71 -0.2091 2.00000
72 -0.1006 2.00003
73 1.5716 -0.00000
74 1.6460 -0.00000
75 2.0907 -0.00000
76 2.2133 -0.00000
77 2.3374 -0.00000
78 2.4065 -0.00000
79 2.4594 -0.00000
80 2.5244 -0.00000
81 2.6143 -0.00000
82 2.7428 -0.00000
83 2.7957 -0.00000
84 3.0035 -0.00000
85 3.2335 -0.00000
86 3.3310 -0.00000
87 3.4122 -0.00000
88 3.4613 -0.00000
89 3.5544 -0.00000
90 3.8111 -0.00000
91 3.9132 -0.00000
92 3.9546 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.3676 2.00000
2 -20.4073 2.00000
3 -20.4004 2.00000
4 -20.2754 2.00000
5 -20.2168 2.00000
6 -19.7430 2.00000
7 -19.7229 2.00000
8 -10.4666 2.00000
9 -10.2357 2.00000
10 -10.1277 2.00000
11 -9.7554 2.00000
12 -9.7158 2.00000
13 -9.4475 2.00000
14 -9.3145 2.00000
15 -9.1379 2.00000
16 -8.9468 2.00000
17 -8.9114 2.00000
18 -8.8808 2.00000
19 -8.8245 2.00000
20 -8.3354 2.00000
21 -8.3202 2.00000
22 -8.1523 2.00000
23 -7.6044 2.00000
24 -7.1392 2.00000
25 -7.1152 2.00000
26 -6.5840 2.00000
27 -6.2994 2.00000
28 -5.9356 2.00000
29 -5.7092 2.00000
30 -5.6234 2.00000
31 -5.4588 2.00000
32 -5.3278 2.00000
33 -5.2983 2.00000
34 -5.0904 2.00000
35 -4.9110 2.00000
36 -4.7378 2.00000
37 -4.5836 2.00000
38 -4.4781 2.00000
39 -4.3113 2.00000
40 -4.2391 2.00000
41 -4.0507 2.00000
42 -4.0354 2.00000
43 -4.0068 2.00000
44 -3.9615 2.00000
45 -3.7729 2.00000
46 -3.6932 2.00000
47 -3.4043 2.00000
48 -3.3083 2.00000
49 -3.2748 2.00000
50 -3.1353 2.00000
51 -3.0723 2.00000
52 -3.0051 2.00000
53 -2.8769 2.00000
54 -2.7061 2.00000
55 -2.6681 2.00000
56 -2.5077 2.00000
57 -2.3118 2.00000
58 -2.1393 2.00000
59 -2.0534 2.00000
60 -1.9253 2.00000
61 -1.7151 2.00000
62 -1.4936 2.00000
63 -1.4488 2.00000
64 -1.3628 2.00000
65 -1.2402 2.00000
66 -1.0317 2.00000
67 -0.9509 2.00000
68 -0.8478 2.00000
69 -0.6037 2.00000
70 -0.4927 2.00000
71 -0.3460 2.00000
72 -0.0639 2.00008
73 1.7627 -0.00000
74 2.0786 -0.00000
75 2.4511 -0.00000
76 2.5463 -0.00000
77 2.5890 -0.00000
78 2.7450 -0.00000
79 2.8053 -0.00000
80 2.9219 -0.00000
81 3.0395 -0.00000
82 3.1007 -0.00000
83 3.3191 -0.00000
84 3.4570 -0.00000
85 3.5406 -0.00000
86 3.6410 -0.00000
87 3.8027 -0.00000
88 3.9318 -0.00000
89 4.0207 -0.00000
90 4.1037 -0.00000
91 4.1483 -0.00000
92 4.2673 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.049 26.581 0.001 0.001 -0.000 0.001 0.001 -0.000
26.581 37.094 0.001 0.001 -0.000 0.002 0.001 -0.000
0.001 0.001 4.274 -0.000 -0.000 7.969 -0.000 -0.000
0.001 0.001 -0.000 4.274 0.000 -0.000 7.969 0.000
-0.000 -0.000 -0.000 0.000 4.274 -0.000 0.000 7.969
0.001 0.002 7.969 -0.000 -0.000 14.868 -0.001 -0.000
0.001 0.001 -0.000 7.969 0.000 -0.001 14.868 0.000
-0.000 -0.000 -0.000 0.000 7.969 -0.000 0.000 14.868
total augmentation occupancy for first ion, spin component: 1
5.559 -2.080 0.017 0.050 -0.001 -0.006 -0.015 -0.000
-2.080 0.892 -0.021 -0.043 0.003 0.005 0.010 -0.000
0.017 -0.021 2.970 0.010 0.017 -0.666 -0.001 -0.006
0.050 -0.043 0.010 2.900 0.001 -0.001 -0.650 -0.000
-0.001 0.003 0.017 0.001 2.910 -0.006 -0.000 -0.646
-0.006 0.005 -0.666 -0.001 -0.006 0.158 -0.000 0.002
-0.015 0.010 -0.001 -0.650 -0.000 -0.000 0.154 0.000
-0.000 -0.000 -0.006 -0.000 -0.646 0.002 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 54.17790 54.17790 54.17790
Ewald 13256.34170-16006.10176 13250.03031 52.95605 53.20236 -93.97566
Hartree 14704.54106-13486.77807 14602.61757 2.23499 19.87126 -10.64427
E(xc) -533.78743 -534.73990 -532.85560 0.22245 0.08599 -0.21009
Local -29759.52607 27658.64720-29632.29023 -46.79126 -62.38946 88.62584
n-local 696.08377 692.72262 687.32989 1.32371 -0.04826 -4.79110
augment -87.42021 -83.23347 -86.17776 -0.60836 -0.43302 1.35069
Kinetic 1671.32046 1699.71355 1651.92461 -10.50171 -10.32238 20.08616
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.7311758 -5.5919310 -5.2433138 -1.1641269 -0.0334992 0.4415680
in kB 2.6374712 -8.5193873 -7.9882641 -1.7735640 -0.0510365 0.6727353
external PRESSURE = -4.6233934 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
-----------------------------------------------------------------------------------------------
-.449E-02 0.926E+02 0.339E+01 0.492E-01 -.929E+02 -.358E+01 -.598E-01 0.261E+00 0.182E+00 -.441E-03 0.136E-02 -.120E-03
-.490E+00 0.935E+01 -.298E+00 0.510E+00 -.937E+01 0.127E+00 -.220E-01 -.832E-02 0.179E+00 -.550E-03 0.224E-04 -.329E-03
0.302E+00 0.902E+02 -.348E+01 -.269E+00 -.907E+02 0.360E+01 -.285E-01 0.486E+00 -.149E+00 0.584E-04 0.175E-02 0.538E-03
0.891E+00 0.783E+01 0.190E+01 -.760E+00 -.786E+01 -.141E+01 -.148E+00 0.291E-01 -.497E+00 0.461E-03 -.914E-04 0.318E-05
0.240E+02 -.316E+03 0.354E+02 -.232E+02 0.318E+03 -.336E+02 -.804E+00 -.187E+01 -.192E+01 -.205E-02 0.383E-02 -.280E-03
-.132E+02 -.323E+03 -.405E+02 0.119E+02 0.325E+03 0.388E+02 0.118E+01 -.241E+01 0.173E+01 -.116E-02 0.389E-02 0.723E-03
-.225E+01 -.169E+03 -.873E+01 0.236E+01 0.169E+03 0.771E+01 -.738E-01 0.164E+00 0.105E+01 -.141E-02 -.331E-04 -.735E-03
-.202E+01 -.184E+03 0.132E+02 0.188E+01 0.184E+03 -.111E+02 0.977E-01 0.532E+00 -.210E+01 -.741E-05 -.546E-03 0.251E-03
-.124E+01 -.763E+02 -.981E+00 0.124E+01 0.770E+02 0.736E+00 -.344E-01 -.663E+00 0.241E+00 -.443E-03 -.165E-02 -.158E-03
0.164E+01 0.188E+03 0.497E+02 -.171E+01 -.186E+03 -.514E+02 0.592E-01 -.136E+01 0.173E+01 -.925E-04 0.277E-02 -.552E-03
0.800E+00 -.830E+02 -.323E+01 -.106E+01 0.826E+02 0.268E+01 0.260E+00 0.461E+00 0.514E+00 0.227E-03 -.177E-02 0.474E-03
0.178E+01 0.187E+03 -.505E+02 -.189E+01 -.186E+03 0.522E+02 0.117E+00 -.137E+01 -.175E+01 -.108E-03 0.218E-02 0.906E-04
0.134E+00 0.945E+02 0.269E+01 -.152E+00 -.947E+02 -.294E+01 0.165E-02 0.123E+00 0.265E+00 0.509E-03 0.211E-02 -.257E-03
0.452E+00 0.135E+02 -.101E+01 -.432E+00 -.133E+02 0.641E+00 -.418E-01 -.136E+00 0.371E+00 0.469E-03 -.520E-04 -.455E-03
-.211E+00 0.919E+02 -.280E+01 0.193E+00 -.923E+02 0.307E+01 0.201E-02 0.411E+00 -.291E+00 -.428E-04 0.189E-02 0.699E-03
-.112E+01 0.111E+02 0.838E+00 0.928E+00 -.108E+02 -.631E+00 0.177E+00 -.190E+00 -.240E+00 -.439E-03 -.254E-03 0.105E-03
-.414E+02 -.252E+03 0.103E+02 0.440E+02 0.250E+03 -.104E+02 -.266E+01 0.156E+01 0.219E+00 -.116E-02 0.430E-02 0.461E-03
0.703E+01 -.124E+03 0.539E+02 -.736E+01 0.122E+03 -.543E+02 0.338E+00 0.135E+01 0.452E+00 0.115E-02 -.171E-03 -.138E-02
-.102E+01 -.169E+03 0.482E+01 0.138E+01 0.169E+03 -.416E+01 -.357E+00 -.476E+00 -.742E+00 -.549E-04 0.696E-04 0.482E-03
0.148E+01 -.685E+02 -.527E+00 -.142E+01 0.690E+02 0.318E+00 -.683E-01 -.543E+00 0.199E+00 0.130E-03 -.189E-02 -.531E-03
0.142E+01 0.188E+03 0.491E+02 -.153E+01 -.187E+03 -.508E+02 0.108E+00 -.133E+01 0.168E+01 0.224E-03 0.205E-02 0.270E-04
-.713E+00 -.765E+02 -.183E+01 0.971E+00 0.763E+02 0.159E+01 -.279E+00 0.237E+00 0.245E+00 -.113E-03 -.132E-02 0.903E-03
0.177E+01 0.188E+03 -.501E+02 -.182E+01 -.186E+03 0.517E+02 0.448E-01 -.151E+01 -.168E+01 0.192E-03 0.324E-02 0.529E-03
-.376E+02 -.427E+03 0.398E+01 0.670E+02 0.449E+03 -.106E+02 -.295E+02 -.214E+02 0.663E+01 0.372E-02 0.132E-01 -.225E-01
0.136E+02 -.629E+03 0.918E+01 -.177E+02 0.652E+03 -.393E+02 0.403E+01 -.227E+02 0.302E+02 0.393E-02 0.158E-02 0.615E-02
-.255E+02 0.615E+03 0.503E+02 0.489E+02 -.637E+03 -.567E+02 -.233E+02 0.211E+02 0.646E+01 0.478E-02 0.454E-02 0.248E-02
-.258E+02 0.608E+03 -.495E+02 0.495E+02 -.628E+03 0.553E+02 -.236E+02 0.202E+02 -.578E+01 0.270E-02 0.448E-02 -.265E-02
-.264E+02 0.619E+03 0.505E+02 0.500E+02 -.641E+03 -.573E+02 -.235E+02 0.215E+02 0.679E+01 0.766E-03 0.411E-02 0.809E-02
-.256E+02 0.611E+03 -.495E+02 0.494E+02 -.632E+03 0.556E+02 -.237E+02 0.203E+02 -.608E+01 0.309E-02 0.295E-02 -.778E-03
-.175E+02 -.649E+03 0.775E+02 0.109E+02 0.661E+03 -.116E+03 0.671E+01 -.126E+02 0.389E+02 -.944E-02 -.346E-02 0.663E-02
0.638E+02 -.224E+03 -.381E+02 -.656E+02 0.221E+03 0.399E+02 0.172E+01 0.285E+01 -.178E+01 0.230E-02 0.732E-02 -.166E-02
0.421E+02 0.107E+03 -.305E+02 -.475E+02 -.108E+03 0.352E+02 0.534E+01 0.740E+00 -.465E+01 -.166E-03 0.527E-03 0.210E-03
0.421E+02 0.106E+03 0.299E+02 -.475E+02 -.107E+03 -.346E+02 0.535E+01 0.808E+00 0.461E+01 0.346E-03 0.523E-03 0.123E-03
0.424E+02 0.107E+03 -.311E+02 -.479E+02 -.108E+03 0.359E+02 0.539E+01 0.688E+00 -.472E+01 0.594E-03 0.497E-03 -.384E-03
0.430E+02 0.107E+03 0.302E+02 -.484E+02 -.108E+03 -.349E+02 0.541E+01 0.838E+00 0.464E+01 -.496E-03 0.462E-03 -.519E-03
0.327E+02 -.988E+02 -.750E+02 -.360E+02 0.990E+02 0.824E+02 0.336E+01 -.894E-01 -.741E+01 0.388E-03 0.132E-02 -.561E-03
-.642E+02 -.130E+03 -.420E+02 0.705E+02 0.132E+03 0.464E+02 -.635E+01 -.267E+01 -.443E+01 -.579E-04 0.110E-02 0.111E-03
0.541E+02 -.666E+02 -.548E+02 -.595E+02 0.671E+02 0.601E+02 0.558E+01 -.509E+00 -.542E+01 -.643E-03 0.122E-02 0.264E-03
-----------------------------------------------------------------------------------------------
0.894E+02 -.229E+02 -.576E+02 -.163E-12 0.412E-12 -.107E-12 -.894E+02 0.228E+02 0.576E+02 0.716E-02 0.620E-01 -.449E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.32538 6.25283 1.97800 -0.015699 0.026479 -0.003053
1.34870 8.21236 0.65718 -0.002775 -0.023304 0.008009
3.23286 6.27835 3.38279 0.004070 -0.004674 -0.030612
3.26689 8.23569 4.71326 -0.016115 -0.001461 0.000658
1.27317 14.19950 1.57263 -0.008034 -0.044047 -0.056913
2.39784 14.29576 4.04310 -0.037552 -0.020047 -0.013672
1.37362 12.00880 0.69767 0.032334 0.002492 0.032155
3.24634 12.15489 4.72005 -0.042109 -0.002117 -0.030279
1.36095 10.11232 2.05969 -0.036460 0.000845 -0.003673
1.30412 4.26759 0.65299 -0.010152 -0.022873 0.034406
3.29811 10.18960 3.37259 -0.001467 0.015472 -0.028240
3.21807 4.28234 4.69196 0.014911 -0.022779 -0.023299
5.15107 6.23496 1.99297 -0.015728 -0.014912 0.017666
5.17378 8.17145 0.65843 -0.021739 0.015093 0.002401
7.07490 6.25850 3.37617 -0.016624 -0.003580 -0.020264
7.08703 8.19828 4.72165 -0.017642 0.018804 -0.032485
0.08406 14.03910 3.55583 -0.011217 -0.105994 0.051206
5.20548 12.09166 0.61883 0.011952 0.004409 0.064448
7.15448 12.06785 4.71158 0.004551 0.012346 -0.075877
5.18868 10.12780 1.96374 -0.008574 0.009698 -0.009966
5.13550 4.25556 0.65404 -0.001746 0.007308 0.035214
7.08138 10.13001 3.36860 -0.020984 -0.005247 0.003736
7.05247 4.27124 4.69048 -0.007327 -0.029389 -0.025440
5.32376 13.39148 1.69051 -0.118228 -0.005064 0.028008
6.67170 15.28541 3.86410 -0.026111 0.159860 0.095406
1.35789 2.95237 1.71755 0.057978 0.003669 -0.010126
3.27938 2.98850 3.60203 0.041934 -0.001553 0.046574
5.18926 2.92831 1.70412 0.109824 0.029715 -0.064402
7.10745 2.96618 3.61240 0.059787 -0.009458 0.045723
3.67714 16.11204 1.74958 0.183500 0.031776 0.037314
2.84385 15.22348 2.31689 -0.090894 -0.092438 0.054529
0.59224 2.87902 2.36351 0.002219 0.018755 0.013976
2.51104 2.90499 2.96038 -0.017823 0.022920 -0.013946
4.42743 2.86336 2.35155 -0.050583 0.018916 0.065986
6.33868 2.87989 2.97434 -0.015224 0.018791 -0.031987
6.28336 15.27214 4.76036 0.055510 0.033725 -0.040153
4.42555 16.41889 2.30133 -0.106603 -0.077329 0.010041
4.60509 13.43301 2.36270 0.138841 0.035195 -0.133070
-----------------------------------------------------------------------------------
total drift: 0.007186 -0.021498 -0.001089
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -207.9821081987 eV
energy without entropy= -207.9841400244 energy(sigma->0) = -207.98278547
d Force = 0.5307570E-02[ 0.172E-02, 0.890E-02] d Energy = 0.5367395E-02-0.598E-04
d Force =-0.1249846E+02[-0.125E+02,-0.125E+02] d Ewald =-0.1249846E+02-0.837E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1768570E-03 (-0.1186833E-01)
number of electron 143.9999972 magnetization
augmentation part -0.5714970 magnetization
free energy = -0.207981931995E+03 energy without entropy= -0.207983963889E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 2) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.3843775E-03 (-0.4263181E-03)
number of electron 143.9999972 magnetization
augmentation part -0.5712708 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8706
0.8706
free energy = -0.207982316373E+03 energy without entropy= -0.207984348026E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 3) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) : 0.1388000E-04 (-0.6796751E-05)
number of electron 143.9999972 magnetization
augmentation part -0.5714468 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5292
1.0446 2.0138
free energy = -0.207982302493E+03 energy without entropy= -0.207984333983E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 4) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.3720423E-05 (-0.5587026E-05)
number of electron 143.9999972 magnetization
augmentation part -0.5714468 magnetization
free energy = -0.207982298772E+03 energy without entropy= -0.207984330060E+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 -88.6238 2 -88.6577 3 -88.6329 4 -88.6699 5 -88.3724
6 -88.4218 7 -88.5432 8 -88.6205 9 -88.5483 10 -89.0170
11 -88.6764 12 -89.0195 13 -88.6153 14 -88.6125 15 -88.6217
16 -88.6350 17 -89.0934 18 -89.1200 19 -88.5087 20 -88.5651
21 -89.0277 22 -88.6279 23 -89.0232 24 -75.9923 25 -75.9835
26 -75.8516 27 -75.8514 28 -75.8457 29 -75.8695 30 -76.9123
31 -32.9434 32 -39.1970 33 -39.1897 34 -39.2303 35 -39.2382
36 -40.0948 37 -40.5823 38 -39.9954
E-fermi : 0.5671 XC(G=0): -5.5972 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3851 2.00000
2 -20.5830 2.00000
3 -20.2892 2.00000
4 -20.2081 2.00000
5 -20.0587 2.00000
6 -20.0542 2.00000
7 -19.5645 2.00000
8 -11.2444 2.00000
9 -10.7732 2.00000
10 -10.2831 2.00000
11 -9.7129 2.00000
12 -9.3797 2.00000
13 -9.2316 2.00000
14 -9.1893 2.00000
15 -8.9474 2.00000
16 -8.8327 2.00000
17 -8.6999 2.00000
18 -8.4826 2.00000
19 -8.1625 2.00000
20 -8.0478 2.00000
21 -8.0221 2.00000
22 -7.8169 2.00000
23 -7.5187 2.00000
24 -7.1712 2.00000
25 -7.0209 2.00000
26 -6.7550 2.00000
27 -6.4894 2.00000
28 -6.2787 2.00000
29 -6.2258 2.00000
30 -5.8824 2.00000
31 -5.6362 2.00000
32 -5.5943 2.00000
33 -5.3320 2.00000
34 -5.2324 2.00000
35 -5.0448 2.00000
36 -4.6827 2.00000
37 -4.6313 2.00000
38 -4.4537 2.00000
39 -4.4038 2.00000
40 -4.0261 2.00000
41 -3.8942 2.00000
42 -3.8785 2.00000
43 -3.8269 2.00000
44 -3.7073 2.00000
45 -3.6005 2.00000
46 -3.5658 2.00000
47 -3.4768 2.00000
48 -3.4541 2.00000
49 -3.3644 2.00000
50 -3.1702 2.00000
51 -2.9633 2.00000
52 -2.9487 2.00000
53 -2.8483 2.00000
54 -2.6032 2.00000
55 -2.4694 2.00000
56 -2.4159 2.00000
57 -2.2170 2.00000
58 -2.0964 2.00000
59 -2.0292 2.00000
60 -1.8995 2.00000
61 -1.6358 2.00000
62 -1.5424 2.00000
63 -1.4456 2.00000
64 -1.3721 2.00000
65 -1.1997 2.00000
66 -1.1231 2.00000
67 -0.8463 2.00000
68 -0.5437 2.00000
69 -0.4537 2.00000
70 -0.2717 2.00000
71 0.0393 2.00122
72 0.3994 1.99857
73 1.4112 -0.00000
74 1.4749 -0.00000
75 1.6232 -0.00000
76 1.6566 -0.00000
77 1.8526 -0.00000
78 1.8793 -0.00000
79 1.9972 -0.00000
80 2.0765 -0.00000
81 2.2211 -0.00000
82 2.4465 -0.00000
83 2.6818 -0.00000
84 2.8481 -0.00000
85 2.9975 -0.00000
86 3.2333 -0.00000
87 3.2880 -0.00000
88 3.3642 -0.00000
89 3.3771 -0.00000
90 3.4495 -0.00000
91 3.6099 -0.00000
92 3.6666 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.3849 2.00000
2 -20.4299 2.00000
3 -20.4233 2.00000
4 -20.2890 2.00000
5 -20.2080 2.00000
6 -19.7135 2.00000
7 -19.6925 2.00000
8 -10.8730 2.00000
9 -10.6607 2.00000
10 -10.4890 2.00000
11 -10.0303 2.00000
12 -9.9027 2.00000
13 -9.5210 2.00000
14 -9.3146 2.00000
15 -9.0267 2.00000
16 -8.6106 2.00000
17 -8.4097 2.00000
18 -8.2843 2.00000
19 -8.2613 2.00000
20 -8.0668 2.00000
21 -7.7882 2.00000
22 -7.3992 2.00000
23 -7.3451 2.00000
24 -7.2123 2.00000
25 -7.0905 2.00000
26 -6.6795 2.00000
27 -6.3980 2.00000
28 -6.3842 2.00000
29 -6.3282 2.00000
30 -5.9793 2.00000
31 -5.7702 2.00000
32 -5.4851 2.00000
33 -5.2483 2.00000
34 -5.0595 2.00000
35 -4.7036 2.00000
36 -4.6194 2.00000
37 -4.2575 2.00000
38 -4.2560 2.00000
39 -4.2024 2.00000
40 -4.0765 2.00000
41 -4.0202 2.00000
42 -3.8334 2.00000
43 -3.7975 2.00000
44 -3.7456 2.00000
45 -3.6470 2.00000
46 -3.6113 2.00000
47 -3.5211 2.00000
48 -3.4203 2.00000
49 -3.2394 2.00000
50 -3.2328 2.00000
51 -2.9689 2.00000
52 -2.8555 2.00000
53 -2.7652 2.00000
54 -2.7078 2.00000
55 -2.5971 2.00000
56 -2.5638 2.00000
57 -2.3481 2.00000
58 -2.1944 2.00000
59 -2.0394 2.00000
60 -2.0305 2.00000
61 -2.0015 2.00000
62 -1.8858 2.00000
63 -1.7567 2.00000
64 -1.5636 2.00000
65 -1.3930 2.00000
66 -1.1802 2.00000
67 -1.1710 2.00000
68 -1.1040 2.00000
69 -1.0497 2.00000
70 -0.7005 2.00000
71 -0.4764 2.00000
72 -0.3624 2.00000
73 1.4437 -0.00000
74 1.5197 -0.00000
75 1.6875 -0.00000
76 1.8421 -0.00000
77 2.1131 -0.00000
78 2.2697 -0.00000
79 2.4039 -0.00000
80 2.8198 -0.00000
81 2.9405 -0.00000
82 3.0675 -0.00000
83 3.2501 -0.00000
84 3.3615 -0.00000
85 3.4664 -0.00000
86 3.5121 -0.00000
87 3.6430 -0.00000
88 3.6827 -0.00000
89 3.8499 -0.00000
90 3.8851 -0.00000
91 3.9782 -0.00000
92 4.2341 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.3847 2.00000
2 -20.5516 2.00000
3 -20.2771 2.00000
4 -20.2180 2.00000
5 -20.0567 2.00000
6 -20.0524 2.00000
7 -19.6076 2.00000
8 -10.7891 2.00000
9 -10.4042 2.00000
10 -10.0170 2.00000
11 -9.6772 2.00000
12 -9.4007 2.00000
13 -9.3066 2.00000
14 -9.2010 2.00000
15 -9.1353 2.00000
16 -9.1103 2.00000
17 -8.8912 2.00000
18 -8.7890 2.00000
19 -8.4576 2.00000
20 -8.2520 2.00000
21 -8.2274 2.00000
22 -7.9081 2.00000
23 -7.6003 2.00000
24 -7.2168 2.00000
25 -7.0876 2.00000
26 -6.9021 2.00000
27 -6.4655 2.00000
28 -6.3249 2.00000
29 -6.1086 2.00000
30 -5.7705 2.00000
31 -5.7395 2.00000
32 -5.6954 2.00000
33 -5.6363 2.00000
34 -5.3755 2.00000
35 -4.9526 2.00000
36 -4.8902 2.00000
37 -4.6714 2.00000
38 -4.5678 2.00000
39 -4.4397 2.00000
40 -4.4155 2.00000
41 -4.3674 2.00000
42 -4.1359 2.00000
43 -3.9498 2.00000
44 -3.7295 2.00000
45 -3.6794 2.00000
46 -3.5381 2.00000
47 -3.3980 2.00000
48 -3.3520 2.00000
49 -3.2633 2.00000
50 -3.0698 2.00000
51 -2.7621 2.00000
52 -2.6632 2.00000
53 -2.6175 2.00000
54 -2.4522 2.00000
55 -2.2695 2.00000
56 -2.0455 2.00000
57 -1.8687 2.00000
58 -1.7366 2.00000
59 -1.6321 2.00000
60 -1.5968 2.00000
61 -1.5382 2.00000
62 -1.2697 2.00000
63 -1.1930 2.00000
64 -1.0676 2.00000
65 -0.9411 2.00000
66 -0.7655 2.00000
67 -0.6649 2.00000
68 -0.6017 2.00000
69 -0.5704 2.00000
70 -0.3633 2.00000
71 -0.2084 2.00000
72 -0.0989 2.00003
73 1.5742 -0.00000
74 1.6468 -0.00000
75 2.0926 -0.00000
76 2.2142 -0.00000
77 2.3390 -0.00000
78 2.4075 -0.00000
79 2.4614 -0.00000
80 2.5256 -0.00000
81 2.6160 -0.00000
82 2.7438 -0.00000
83 2.7972 -0.00000
84 3.0055 -0.00000
85 3.2352 -0.00000
86 3.3325 -0.00000
87 3.4131 -0.00000
88 3.4634 -0.00000
89 3.5565 -0.00000
90 3.8126 -0.00000
91 3.9148 -0.00000
92 3.9555 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.3844 2.00000
2 -20.4058 2.00000
3 -20.3992 2.00000
4 -20.2767 2.00000
5 -20.2179 2.00000
6 -19.7414 2.00000
7 -19.7201 2.00000
8 -10.4657 2.00000
9 -10.2356 2.00000
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12 -9.7190 2.00000
13 -9.4530 2.00000
14 -9.3147 2.00000
15 -9.1397 2.00000
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17 -8.9098 2.00000
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19 -8.8235 2.00000
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21 -8.3173 2.00000
22 -8.1550 2.00000
23 -7.6041 2.00000
24 -7.1378 2.00000
25 -7.1142 2.00000
26 -6.5835 2.00000
27 -6.2978 2.00000
28 -5.9338 2.00000
29 -5.7083 2.00000
30 -5.6236 2.00000
31 -5.4602 2.00000
32 -5.3273 2.00000
33 -5.2968 2.00000
34 -5.0897 2.00000
35 -4.9107 2.00000
36 -4.7371 2.00000
37 -4.5955 2.00000
38 -4.4780 2.00000
39 -4.3095 2.00000
40 -4.2377 2.00000
41 -4.0488 2.00000
42 -4.0340 2.00000
43 -4.0050 2.00000
44 -3.9606 2.00000
45 -3.7737 2.00000
46 -3.6928 2.00000
47 -3.4050 2.00000
48 -3.3057 2.00000
49 -3.2731 2.00000
50 -3.1334 2.00000
51 -3.0713 2.00000
52 -3.0038 2.00000
53 -2.8756 2.00000
54 -2.7042 2.00000
55 -2.6663 2.00000
56 -2.5069 2.00000
57 -2.3103 2.00000
58 -2.1379 2.00000
59 -2.0508 2.00000
60 -1.9235 2.00000
61 -1.7136 2.00000
62 -1.4923 2.00000
63 -1.4471 2.00000
64 -1.3618 2.00000
65 -1.2397 2.00000
66 -1.0297 2.00000
67 -0.9488 2.00000
68 -0.8456 2.00000
69 -0.6027 2.00000
70 -0.4906 2.00000
71 -0.3448 2.00000
72 -0.0624 2.00008
73 1.7658 -0.00000
74 2.0803 -0.00000
75 2.4525 -0.00000
76 2.5470 -0.00000
77 2.5905 -0.00000
78 2.7470 -0.00000
79 2.8066 -0.00000
80 2.9242 -0.00000
81 3.0416 -0.00000
82 3.1024 -0.00000
83 3.3214 -0.00000
84 3.4588 -0.00000
85 3.5425 -0.00000
86 3.6417 -0.00000
87 3.8047 -0.00000
88 3.9325 -0.00000
89 4.0222 -0.00000
90 4.1054 -0.00000
91 4.1492 -0.00000
92 4.2680 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.049 26.580 0.001 0.001 -0.000 0.001 0.001 -0.000
26.580 37.094 0.001 0.001 -0.000 0.002 0.001 -0.000
0.001 0.001 4.274 -0.000 -0.000 7.969 -0.000 -0.000
0.001 0.001 -0.000 4.274 0.000 -0.000 7.969 0.000
-0.000 -0.000 -0.000 0.000 4.274 -0.000 0.000 7.969
0.001 0.002 7.969 -0.000 -0.000 14.868 -0.001 -0.000
0.001 0.001 -0.000 7.969 0.000 -0.001 14.868 0.000
-0.000 -0.000 -0.000 0.000 7.969 -0.000 0.000 14.868
total augmentation occupancy for first ion, spin component: 1
5.557 -2.079 0.017 0.050 -0.002 -0.006 -0.015 0.000
-2.079 0.891 -0.020 -0.042 0.003 0.005 0.010 -0.000
0.017 -0.020 2.969 0.010 0.017 -0.665 -0.001 -0.006
0.050 -0.042 0.010 2.900 0.001 -0.001 -0.650 -0.000
-0.002 0.003 0.017 0.001 2.909 -0.006 -0.000 -0.645
-0.006 0.005 -0.665 -0.001 -0.006 0.157 -0.000 0.002
-0.015 0.010 -0.001 -0.650 -0.000 -0.000 0.154 0.000
0.000 -0.000 -0.006 -0.000 -0.645 0.002 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 54.17790 54.17790 54.17790
Ewald 13259.72478-16009.10503 13252.64316 52.99841 53.55345 -94.14161
Hartree 14707.65916-13489.67827 14605.39994 2.17585 20.00156 -10.75476
E(xc) -533.80062 -534.75018 -532.86733 0.22327 0.08640 -0.20970
Local -29765.97160 27664.55890-29637.68742 -46.74303 -62.84268 88.88444
n-local 696.09086 692.68302 687.31543 1.30444 -0.03582 -4.77585
augment -87.41606 -83.23203 -86.17378 -0.60829 -0.43756 1.34953
Kinetic 1671.39504 1699.78045 1651.98376 -10.48132 -10.37582 20.05265
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.8594700 -5.5652238 -5.2083490 -1.1306786 -0.0504850 0.4047056
in kB 2.8329292 -8.4786985 -7.9349947 -1.7226051 -0.0769147 0.6165748
external PRESSURE = -4.5269213 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
-----------------------------------------------------------------------------------------------
-.226E-01 0.926E+02 0.339E+01 0.682E-01 -.929E+02 -.357E+01 -.584E-01 0.263E+00 0.183E+00 -.625E-03 0.255E-02 -.107E-03
-.520E+00 0.939E+01 -.294E+00 0.538E+00 -.940E+01 0.129E+00 -.168E-01 -.154E-01 0.181E+00 -.687E-03 0.731E-03 -.365E-03
0.299E+00 0.902E+02 -.345E+01 -.267E+00 -.907E+02 0.357E+01 -.281E-01 0.480E+00 -.158E+00 0.290E-04 0.300E-02 0.546E-03
0.911E+00 0.783E+01 0.190E+01 -.778E+00 -.786E+01 -.141E+01 -.153E+00 0.275E-01 -.492E+00 0.602E-03 0.687E-03 -.349E-04
0.239E+02 -.317E+03 0.354E+02 -.231E+02 0.318E+03 -.336E+02 -.784E+00 -.187E+01 -.192E+01 -.307E-02 0.720E-03 -.722E-03
-.132E+02 -.323E+03 -.404E+02 0.120E+02 0.325E+03 0.387E+02 0.121E+01 -.241E+01 0.171E+01 -.181E-02 0.108E-02 0.113E-02
-.234E+01 -.169E+03 -.878E+01 0.244E+01 0.169E+03 0.776E+01 -.619E-01 0.166E+00 0.106E+01 -.204E-02 -.769E-03 -.622E-03
-.201E+01 -.184E+03 0.132E+02 0.187E+01 0.184E+03 -.112E+02 0.873E-01 0.529E+00 -.210E+01 0.104E-03 -.175E-02 0.473E-03
-.125E+01 -.763E+02 -.997E+00 0.125E+01 0.770E+02 0.750E+00 -.314E-01 -.650E+00 0.242E+00 -.744E-03 -.137E-02 -.207E-03
0.165E+01 0.188E+03 0.497E+02 -.172E+01 -.186E+03 -.514E+02 0.569E-01 -.136E+01 0.173E+01 -.324E-03 0.335E-02 -.302E-03
0.809E+00 -.831E+02 -.320E+01 -.107E+01 0.827E+02 0.266E+01 0.257E+00 0.465E+00 0.513E+00 0.397E-03 -.205E-02 0.637E-03
0.176E+01 0.187E+03 -.505E+02 -.186E+01 -.186E+03 0.522E+02 0.120E+00 -.138E+01 -.176E+01 -.358E-03 0.425E-02 0.951E-03
0.153E+00 0.946E+02 0.268E+01 -.171E+00 -.947E+02 -.293E+01 -.203E-02 0.108E+00 0.269E+00 0.594E-03 0.334E-02 -.271E-03
0.480E+00 0.135E+02 -.102E+01 -.458E+00 -.133E+02 0.656E+00 -.472E-01 -.130E+00 0.372E+00 0.656E-03 0.826E-03 -.485E-03
-.213E+00 0.919E+02 -.277E+01 0.194E+00 -.923E+02 0.304E+01 0.687E-03 0.402E+00 -.299E+00 -.779E-04 0.309E-02 0.558E-03
-.114E+01 0.111E+02 0.835E+00 0.942E+00 -.109E+02 -.633E+00 0.181E+00 -.186E+00 -.238E+00 -.521E-03 0.725E-03 0.125E-03
-.413E+02 -.252E+03 0.105E+02 0.440E+02 0.250E+03 -.106E+02 -.266E+01 0.153E+01 0.213E+00 0.418E-03 -.148E-02 0.139E-03
0.713E+01 -.124E+03 0.537E+02 -.745E+01 0.122E+03 -.541E+02 0.339E+00 0.135E+01 0.466E+00 0.215E-02 0.755E-03 0.413E-03
-.103E+01 -.169E+03 0.488E+01 0.139E+01 0.169E+03 -.421E+01 -.355E+00 -.469E+00 -.757E+00 0.130E-04 -.166E-03 0.609E-03
0.148E+01 -.686E+02 -.557E+00 -.142E+01 0.691E+02 0.350E+00 -.619E-01 -.536E+00 0.204E+00 0.704E-03 -.178E-02 -.510E-03
0.139E+01 0.188E+03 0.491E+02 -.150E+01 -.187E+03 -.507E+02 0.105E+00 -.135E+01 0.170E+01 0.256E-03 0.385E-02 -.561E-03
-.697E+00 -.765E+02 -.178E+01 0.959E+00 0.763E+02 0.155E+01 -.281E+00 0.237E+00 0.234E+00 -.189E-03 -.116E-02 0.832E-03
0.177E+01 0.188E+03 -.500E+02 -.182E+01 -.187E+03 0.517E+02 0.409E-01 -.152E+01 -.168E+01 0.266E-03 0.368E-02 0.121E-03
-.376E+02 -.428E+03 0.403E+01 0.670E+02 0.449E+03 -.107E+02 -.295E+02 -.214E+02 0.674E+01 0.665E-02 0.325E-02 -.771E-02
0.138E+02 -.629E+03 0.909E+01 -.179E+02 0.652E+03 -.391E+02 0.405E+01 -.227E+02 0.301E+02 0.314E-02 -.272E-02 0.488E-02
-.255E+02 0.615E+03 0.503E+02 0.489E+02 -.637E+03 -.568E+02 -.234E+02 0.210E+02 0.645E+01 0.237E-03 0.429E-02 -.244E-03
-.258E+02 0.608E+03 -.495E+02 0.495E+02 -.628E+03 0.554E+02 -.236E+02 0.202E+02 -.577E+01 -.172E-03 0.464E-02 -.603E-03
-.264E+02 0.619E+03 0.506E+02 0.501E+02 -.641E+03 -.575E+02 -.235E+02 0.215E+02 0.679E+01 0.198E-03 0.350E-02 0.552E-03
-.257E+02 0.611E+03 -.495E+02 0.495E+02 -.632E+03 0.557E+02 -.237E+02 0.204E+02 -.609E+01 0.812E-03 0.461E-02 0.448E-03
-.177E+02 -.649E+03 0.774E+02 0.113E+02 0.662E+03 -.116E+03 0.666E+01 -.126E+02 0.388E+02 0.245E-02 0.687E-02 -.286E-02
0.641E+02 -.223E+03 -.382E+02 -.660E+02 0.221E+03 0.401E+02 0.171E+01 0.284E+01 -.178E+01 0.119E-02 0.377E-02 -.109E-02
0.422E+02 0.107E+03 -.305E+02 -.475E+02 -.108E+03 0.352E+02 0.535E+01 0.741E+00 -.465E+01 -.122E-03 0.629E-03 0.587E-04
0.421E+02 0.106E+03 0.300E+02 -.475E+02 -.107E+03 -.346E+02 0.535E+01 0.810E+00 0.462E+01 -.784E-03 0.555E-03 -.640E-03
0.425E+02 0.107E+03 -.311E+02 -.480E+02 -.108E+03 0.360E+02 0.542E+01 0.691E+00 -.474E+01 -.311E-04 0.511E-03 -.976E-04
0.430E+02 0.107E+03 0.302E+02 -.485E+02 -.108E+03 -.349E+02 0.542E+01 0.833E+00 0.465E+01 0.153E-03 0.605E-03 0.787E-04
0.326E+02 -.990E+02 -.750E+02 -.358E+02 0.992E+02 0.823E+02 0.334E+01 -.105E+00 -.739E+01 -.580E-03 0.114E-03 0.228E-02
-.642E+02 -.130E+03 -.419E+02 0.705E+02 0.132E+03 0.463E+02 -.635E+01 -.267E+01 -.441E+01 0.234E-03 0.105E-02 -.273E-03
0.540E+02 -.667E+02 -.549E+02 -.595E+02 0.672E+02 0.602E+02 0.558E+01 -.514E+00 -.543E+01 0.149E-02 0.300E-03 -.117E-02
-----------------------------------------------------------------------------------------------
0.894E+02 -.228E+02 -.576E+02 -.497E-13 0.256E-12 0.213E-13 -.894E+02 0.227E+02 0.576E+02 0.106E-01 0.541E-01 -.405E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.32546 6.25297 1.97818 -0.013286 0.027590 -0.003319
1.34846 8.21230 0.65641 0.000406 -0.026140 0.016075
3.23320 6.27858 3.38318 0.004687 -0.006488 -0.036350
3.26707 8.23601 4.71320 -0.019648 -0.003804 -0.001003
1.27139 14.19976 1.57214 0.002913 -0.044884 -0.062749
2.39517 14.29532 4.04315 -0.024489 -0.016114 -0.020646
1.37301 12.00835 0.69726 0.037304 0.002680 0.043843
3.24605 12.15505 4.71981 -0.051215 -0.003415 -0.035748
1.36031 10.11132 2.05975 -0.034584 0.010452 -0.004866
1.30455 4.26774 0.65296 -0.009005 -0.026390 0.042709
3.29774 10.18953 3.37251 -0.003339 0.016231 -0.028657
3.21856 4.28242 4.69247 0.016367 -0.028631 -0.033724
5.15165 6.23610 1.99280 -0.018834 -0.025970 0.022037
5.17362 8.17175 0.65810 -0.024825 0.018568 0.005181
7.07516 6.25878 3.37683 -0.017642 -0.006166 -0.027033
7.08652 8.19794 4.72201 -0.014268 0.022288 -0.035723
0.08247 14.03763 3.55474 -0.005082 -0.119535 0.059497
5.20442 12.09148 0.61809 0.018847 0.007126 0.069420
7.15399 12.06666 4.71244 0.004458 0.014257 -0.089622
5.18803 10.12786 1.96329 -0.005526 0.012297 -0.003919
5.13647 4.25591 0.65394 -0.005694 -0.000743 0.047296
7.08067 10.12935 3.36877 -0.019221 -0.003190 0.000333
7.05325 4.27140 4.69039 -0.009728 -0.037229 -0.028141
5.32370 13.39286 1.68793 -0.104261 -0.013209 0.026972
6.67224 15.28437 3.86523 -0.056848 0.182113 0.114864
1.35864 2.95255 1.71794 0.061977 0.007352 -0.026733
3.27983 2.98874 3.60178 0.048226 0.005278 0.066772
5.18961 2.92871 1.70507 0.138487 0.041215 -0.103817
7.10801 2.96604 3.61234 0.069696 -0.001007 0.061026
3.67636 16.11062 1.75109 0.239416 0.085328 0.008799
2.84340 15.22353 2.31659 -0.144794 -0.146163 0.095438
0.59300 2.87919 2.36336 -0.005901 0.016938 0.021682
2.51179 2.90510 2.96032 -0.026493 0.023138 -0.019796
4.42825 2.86366 2.35147 -0.076494 0.017472 0.087286
6.33947 2.88054 2.97451 -0.026641 0.015706 -0.041156
6.28506 15.27291 4.76269 0.069270 0.030807 -0.068481
4.42581 16.41752 2.30204 -0.120042 -0.082955 0.002185
4.60629 13.43492 2.36083 0.125810 0.035200 -0.119932
-----------------------------------------------------------------------------------
total drift: -0.006523 -0.022544 -0.003287
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -207.9822987722 eV
energy without entropy= -207.9843300604 energy(sigma->0) = -207.98297587
d Force = 0.1664262E-03[-0.788E-04, 0.412E-03] d Energy = 0.1905735E-03-0.241E-04
d Force =-0.2992668E+01[-0.299E+01,-0.299E+01] d Ewald =-0.2992667E+01-0.272E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1658966E-02 (-0.6349244E-01)
number of electron 143.9999976 magnetization
augmentation part -0.5698949 magnetization
free energy = -0.207983961459E+03 energy without entropy= -0.207985992863E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 2) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.1963413E-02 (-0.2242164E-02)
number of electron 143.9999976 magnetization
augmentation part -0.5695512 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8571
0.8571
free energy = -0.207985924872E+03 energy without entropy= -0.207987956841E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 3) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) : 0.5994291E-04 (-0.4947084E-04)
number of electron 143.9999976 magnetization
augmentation part -0.5702636 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3462
1.2223 1.4700
free energy = -0.207985864929E+03 energy without entropy= -0.207987896862E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 4) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.3763274E-05 (-0.4420898E-04)
number of electron 143.9999976 magnetization
augmentation part -0.5701158 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2195
1.9354 1.0024 0.7206
free energy = -0.207985868693E+03 energy without entropy= -0.207987900427E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 5) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.5412992E-05 (-0.1089279E-04)
number of electron 143.9999976 magnetization
augmentation part -0.5699180 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3356
2.4040 0.9010 1.0186 1.0186
free energy = -0.207985874106E+03 energy without entropy= -0.207987905830E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 6) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) : 0.2117127E-05 (-0.8827249E-05)
number of electron 143.9999976 magnetization
augmentation part -0.5699180 magnetization
free energy = -0.207985871989E+03 energy without entropy= -0.207987903807E+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 -88.6239 2 -88.6580 3 -88.6324 4 -88.6701 5 -88.3761
6 -88.4204 7 -88.5440 8 -88.6195 9 -88.5481 10 -89.0172
11 -88.6765 12 -89.0196 13 -88.6156 14 -88.6133 15 -88.6218
16 -88.6351 17 -89.0930 18 -89.1219 19 -88.5085 20 -88.5666
21 -89.0277 22 -88.6278 23 -89.0230 24 -76.0020 25 -75.9673
26 -75.8568 27 -75.8514 28 -75.8454 29 -75.8724 30 -76.9077
31 -32.9461 32 -39.1986 33 -39.1842 34 -39.2182 35 -39.2305
36 -40.0983 37 -40.6183 38 -40.0498
E-fermi : 0.5663 XC(G=0): -5.5978 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3920 2.00000
2 -20.5835 2.00000
3 -20.2985 2.00000
4 -20.2162 2.00000
5 -20.0581 2.00000
6 -20.0548 2.00000
7 -19.5642 2.00000
8 -11.2468 2.00000
9 -10.7746 2.00000
10 -10.2849 2.00000
11 -9.7215 2.00000
12 -9.3898 2.00000
13 -9.2335 2.00000
14 -9.1908 2.00000
15 -8.9522 2.00000
16 -8.8340 2.00000
17 -8.7010 2.00000
18 -8.4815 2.00000
19 -8.1662 2.00000
20 -8.0452 2.00000
21 -8.0219 2.00000
22 -7.8173 2.00000
23 -7.5211 2.00000
24 -7.1725 2.00000
25 -7.0221 2.00000
26 -6.7564 2.00000
27 -6.4890 2.00000
28 -6.2813 2.00000
29 -6.2262 2.00000
30 -5.8825 2.00000
31 -5.6377 2.00000
32 -5.5917 2.00000
33 -5.3316 2.00000
34 -5.2327 2.00000
35 -5.0455 2.00000
36 -4.6799 2.00000
37 -4.6300 2.00000
38 -4.4555 2.00000
39 -4.4054 2.00000
40 -4.0232 2.00000
41 -3.8951 2.00000
42 -3.8800 2.00000
43 -3.8262 2.00000
44 -3.7053 2.00000
45 -3.6027 2.00000
46 -3.5672 2.00000
47 -3.4771 2.00000
48 -3.4558 2.00000
49 -3.3651 2.00000
50 -3.1712 2.00000
51 -2.9667 2.00000
52 -2.9507 2.00000
53 -2.8496 2.00000
54 -2.6052 2.00000
55 -2.4698 2.00000
56 -2.4163 2.00000
57 -2.2181 2.00000
58 -2.0988 2.00000
59 -2.0299 2.00000
60 -1.8995 2.00000
61 -1.6350 2.00000
62 -1.5421 2.00000
63 -1.4454 2.00000
64 -1.3741 2.00000
65 -1.2002 2.00000
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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 54.17790 54.17790 54.17790
Ewald 13265.25949-16014.78843 13258.70095 52.50748 54.57093 -94.05692
Hartree 14713.29170-13495.22132 14610.94168 1.83752 20.25019 -10.92516
E(xc) -533.83173 -534.78184 -532.89767 0.22114 0.08889 -0.20763
Local -29777.20863 27675.75770-29649.12685 -45.94989 -63.96321 89.03528
n-local 696.01120 692.69663 687.29220 1.29338 -0.03167 -4.75388
augment -87.40116 -83.23360 -86.17201 -0.60684 -0.44649 1.34622
Kinetic 1671.63224 1699.83917 1652.03759 -10.36329 -10.47245 19.95299
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.9310081 -5.5537845 -5.0462059 -1.0604947 -0.0037882 0.3909050
in kB 2.9419186 -8.4612706 -7.6879673 -1.6156789 -0.0057714 0.5955493
external PRESSURE = -4.4024398 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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-----------------------------------------------------------------------------------------------
0.895E+02 -.229E+02 -.577E+02 -.213E-13 -.611E-12 -.711E-14 -.895E+02 0.228E+02 0.577E+02 0.338E-01 0.454E-01 0.792E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.32547 6.25364 1.97853 -0.007978 0.024968 -0.002829
1.34794 8.21185 0.65487 -0.000132 -0.025803 0.024495
3.23403 6.27902 3.38364 0.001618 -0.004847 -0.042709
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2.38886 14.29411 4.04304 -0.009964 -0.017437 -0.021884
1.37208 12.00737 0.69686 0.041262 -0.001628 0.055119
3.24478 12.15538 4.71881 -0.057749 -0.006845 -0.038056
1.35845 10.10921 2.05982 -0.027711 0.024124 -0.006554
1.30540 4.26776 0.65340 -0.000200 -0.013429 0.038013
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5.17298 8.17266 0.65742 -0.025791 0.016324 0.011321
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0.07882 14.03287 3.55300 -0.033872 -0.069707 0.074201
5.20227 12.09117 0.61727 0.028868 0.012480 0.059437
7.15296 12.06415 4.71330 -0.007632 0.008441 -0.096271
5.18649 10.12816 1.96221 -0.002566 0.015636 0.010109
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5.32230 13.39582 1.68243 0.027219 -0.019225 -0.083976
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3.28143 2.98936 3.60202 0.036502 -0.002290 0.047762
5.19208 2.93012 1.70596 0.102996 0.037404 -0.070120
7.11011 2.96572 3.61294 0.049800 -0.006958 0.035918
3.67749 16.10843 1.75461 0.101652 0.014158 -0.064841
2.84064 15.22187 2.31707 -0.126940 -0.118936 0.089599
0.59464 2.87980 2.36327 0.000756 0.013314 0.020524
2.51315 2.90562 2.95995 -0.014485 0.025838 -0.008945
4.42916 2.86453 2.35235 -0.044278 0.021782 0.063025
6.34094 2.88217 2.97438 -0.009361 0.012064 -0.030831
6.28974 15.27503 4.76711 0.048252 0.024480 -0.015857
4.42496 16.41342 2.30365 -0.014291 -0.040647 0.088615
4.61051 13.43966 2.35516 -0.001604 0.044865 -0.000063
-----------------------------------------------------------------------------------
total drift: 0.005613 -0.029346 0.012510
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -207.9858719886 eV
energy without entropy= -207.9879038074 energy(sigma->0) = -207.98654926
d Force = 0.3444185E-02[ 0.249E-02, 0.440E-02] d Energy = 0.3573216E-02-0.129E-03
d Force =-0.5909083E+01[-0.591E+01,-0.591E+01] d Ewald =-0.5909081E+01-0.178E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.003573 1 .order -0.003444 -0.004401 -0.002487
(g-gl).g = 0.226E-01 g.g = 0.183E-01 gl.gl = 0.238E-01
g(Force) = 0.183E-01 g(Stress)= 0.000E+00 ortho =-0.749E-03
gamma = 0.94626
trial = 0.25070
opt step = 0.44104 (harmonic = 0.57649) maximal distance =0.00834518
next E = -207.986873 (d E = -0.00457)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1947823E-03 (-0.3659982E-01)
number of electron 143.9999978 magnetization
augmentation part -0.5691012 magnetization
free energy = -0.207986068888E+03 energy without entropy= -0.207988100819E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 2) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.1145006E-02 (-0.1290984E-02)
number of electron 143.9999978 magnetization
augmentation part -0.5687562 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8562
0.8562
free energy = -0.207987213894E+03 energy without entropy= -0.207989246271E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 3) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) : 0.3436275E-04 (-0.2709678E-04)
number of electron 143.9999978 magnetization
augmentation part -0.5692813 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3655
1.1591 1.5720
free energy = -0.207987179531E+03 energy without entropy= -0.207989211873E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 4) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.1708195E-05 (-0.2151212E-04)
number of electron 143.9999978 magnetization
augmentation part -0.5691459 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2397
1.9590 0.9810 0.7790
free energy = -0.207987181239E+03 energy without entropy= -0.207989213401E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 5) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.2666846E-05 (-0.5270866E-05)
number of electron 143.9999978 magnetization
augmentation part -0.5691459 magnetization
free energy = -0.207987183906E+03 energy without entropy= -0.207989216094E+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 -88.6243 2 -88.6585 3 -88.6324 4 -88.6704 5 -88.3789
6 -88.4193 7 -88.5448 8 -88.6191 9 -88.5481 10 -89.0177
11 -88.6768 12 -89.0200 13 -88.6161 14 -88.6142 15 -88.6223
16 -88.6353 17 -89.0925 18 -89.1235 19 -88.5085 20 -88.5680
21 -89.0279 22 -88.6278 23 -89.0232 24 -76.0044 25 -75.9660
26 -75.8582 27 -75.8523 28 -75.8486 29 -75.8715 30 -76.9115
31 -32.9484 32 -39.1995 33 -39.1803 34 -39.2092 35 -39.2243
36 -40.1037 37 -40.6478 38 -40.0913
E-fermi : 0.5655 XC(G=0): -5.5967 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.4012 2.00000
2 -20.5838 2.00000
3 -20.3113 2.00000
4 -20.2201 2.00000
5 -20.0579 2.00000
6 -20.0550 2.00000
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21 -8.0228 2.00000
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68 -0.5434 2.00000
69 -0.4550 2.00000
70 -0.2741 2.00000
71 0.0386 2.00124
72 0.3978 1.99855
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92 3.6670 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.4010 2.00000
2 -20.4329 2.00000
3 -20.4213 2.00000
4 -20.3110 2.00000
5 -20.2201 2.00000
6 -19.7126 2.00000
7 -19.6925 2.00000
8 -10.8762 2.00000
9 -10.6672 2.00000
10 -10.4916 2.00000
11 -10.0338 2.00000
12 -9.9075 2.00000
13 -9.5422 2.00000
14 -9.3266 2.00000
15 -9.0274 2.00000
16 -8.6287 2.00000
17 -8.4075 2.00000
18 -8.2816 2.00000
19 -8.2569 2.00000
20 -8.0690 2.00000
21 -7.7908 2.00000
22 -7.4024 2.00000
23 -7.3497 2.00000
24 -7.2132 2.00000
25 -7.0922 2.00000
26 -6.6804 2.00000
27 -6.3986 2.00000
28 -6.3846 2.00000
29 -6.3332 2.00000
30 -5.9813 2.00000
31 -5.7725 2.00000
32 -5.4836 2.00000
33 -5.2474 2.00000
34 -5.0586 2.00000
35 -4.7049 2.00000
36 -4.6184 2.00000
37 -4.2624 2.00000
38 -4.2585 2.00000
39 -4.2057 2.00000
40 -4.0735 2.00000
41 -4.0173 2.00000
42 -3.8375 2.00000
43 -3.7994 2.00000
44 -3.7510 2.00000
45 -3.6495 2.00000
46 -3.6111 2.00000
47 -3.5207 2.00000
48 -3.4217 2.00000
49 -3.2420 2.00000
50 -3.2366 2.00000
51 -2.9679 2.00000
52 -2.8557 2.00000
53 -2.7713 2.00000
54 -2.7083 2.00000
55 -2.5976 2.00000
56 -2.5661 2.00000
57 -2.3532 2.00000
58 -2.1932 2.00000
59 -2.0411 2.00000
60 -2.0305 2.00000
61 -2.0036 2.00000
62 -1.8874 2.00000
63 -1.7550 2.00000
64 -1.5641 2.00000
65 -1.3980 2.00000
66 -1.1814 2.00000
67 -1.1718 2.00000
68 -1.1039 2.00000
69 -1.0528 2.00000
70 -0.7053 2.00000
71 -0.4774 2.00000
72 -0.3636 2.00000
73 1.4450 -0.00000
74 1.5190 -0.00000
75 1.6888 -0.00000
76 1.8395 -0.00000
77 2.1135 -0.00000
78 2.2696 -0.00000
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91 3.9750 -0.00000
92 4.2379 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.4008 2.00000
2 -20.5524 2.00000
3 -20.3005 2.00000
4 -20.2288 2.00000
5 -20.0560 2.00000
6 -20.0531 2.00000
7 -19.6070 2.00000
8 -10.7939 2.00000
9 -10.4082 2.00000
10 -10.0243 2.00000
11 -9.6880 2.00000
12 -9.4139 2.00000
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14 -9.2059 2.00000
15 -9.1357 2.00000
16 -9.1110 2.00000
17 -8.8973 2.00000
18 -8.7929 2.00000
19 -8.4658 2.00000
20 -8.2534 2.00000
21 -8.2280 2.00000
22 -7.9071 2.00000
23 -7.6063 2.00000
24 -7.2173 2.00000
25 -7.0888 2.00000
26 -6.9075 2.00000
27 -6.4683 2.00000
28 -6.3273 2.00000
29 -6.1098 2.00000
30 -5.7718 2.00000
31 -5.7395 2.00000
32 -5.6959 2.00000
33 -5.6346 2.00000
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35 -4.9557 2.00000
36 -4.8867 2.00000
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38 -4.5689 2.00000
39 -4.4416 2.00000
40 -4.4185 2.00000
41 -4.3637 2.00000
42 -4.1375 2.00000
43 -3.9484 2.00000
44 -3.7323 2.00000
45 -3.6826 2.00000
46 -3.5385 2.00000
47 -3.3992 2.00000
48 -3.3565 2.00000
49 -3.2616 2.00000
50 -3.0710 2.00000
51 -2.7642 2.00000
52 -2.6657 2.00000
53 -2.6183 2.00000
54 -2.4564 2.00000
55 -2.2710 2.00000
56 -2.0481 2.00000
57 -1.8697 2.00000
58 -1.7391 2.00000
59 -1.6348 2.00000
60 -1.5986 2.00000
61 -1.5409 2.00000
62 -1.2702 2.00000
63 -1.1933 2.00000
64 -1.0679 2.00000
65 -0.9408 2.00000
66 -0.7652 2.00000
67 -0.6682 2.00000
68 -0.6055 2.00000
69 -0.5733 2.00000
70 -0.3637 2.00000
71 -0.2066 2.00000
72 -0.1017 2.00003
73 1.5730 -0.00000
74 1.6437 -0.00000
75 2.0943 -0.00000
76 2.2116 -0.00000
77 2.3387 -0.00000
78 2.4058 -0.00000
79 2.4609 -0.00000
80 2.5244 -0.00000
81 2.6163 -0.00000
82 2.7413 -0.00000
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84 3.0071 -0.00000
85 3.2350 -0.00000
86 3.3336 -0.00000
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88 3.4672 -0.00000
89 3.5602 -0.00000
90 3.8129 -0.00000
91 3.9133 -0.00000
92 3.9539 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.4005 2.00000
2 -20.4088 2.00000
3 -20.3971 2.00000
4 -20.3000 2.00000
5 -20.2288 2.00000
6 -19.7405 2.00000
7 -19.7201 2.00000
8 -10.4699 2.00000
9 -10.2424 2.00000
10 -10.1314 2.00000
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15 -9.1432 2.00000
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18 -8.8823 2.00000
19 -8.8241 2.00000
20 -8.3333 2.00000
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25 -7.1159 2.00000
26 -6.5855 2.00000
27 -6.2993 2.00000
28 -5.9340 2.00000
29 -5.7090 2.00000
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31 -5.4592 2.00000
32 -5.3288 2.00000
33 -5.2990 2.00000
34 -5.0898 2.00000
35 -4.9121 2.00000
36 -4.7374 2.00000
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64 -1.3642 2.00000
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69 -0.6059 2.00000
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88 3.9293 -0.00000
89 4.0226 -0.00000
90 4.1070 -0.00000
91 4.1458 -0.00000
92 4.2684 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.049 26.580 0.001 0.001 -0.000 0.001 0.001 -0.000
26.580 37.094 0.001 0.001 -0.000 0.002 0.002 -0.000
0.001 0.001 4.274 -0.000 -0.000 7.969 -0.000 -0.000
0.001 0.001 -0.000 4.274 0.000 -0.000 7.969 0.000
-0.000 -0.000 -0.000 0.000 4.274 -0.000 0.000 7.969
0.001 0.002 7.969 -0.000 -0.000 14.868 -0.001 -0.000
0.001 0.002 -0.000 7.969 0.000 -0.001 14.868 0.000
-0.000 -0.000 -0.000 0.000 7.969 -0.000 0.000 14.868
total augmentation occupancy for first ion, spin component: 1
5.551 -2.075 0.017 0.048 -0.003 -0.006 -0.015 0.000
-2.075 0.889 -0.020 -0.042 0.003 0.005 0.010 -0.000
0.017 -0.020 2.965 0.009 0.016 -0.664 -0.001 -0.006
0.048 -0.042 0.009 2.898 -0.000 -0.001 -0.650 0.000
-0.003 0.003 0.016 -0.000 2.906 -0.006 0.000 -0.644
-0.006 0.005 -0.664 -0.001 -0.006 0.157 -0.000 0.002
-0.015 0.010 -0.001 -0.650 0.000 -0.000 0.154 -0.000
0.000 -0.000 -0.006 0.000 -0.644 0.002 -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 54.17790 54.17790 54.17790
Ewald 13269.45727-16019.10524 13263.30292 52.13663 55.34252 -93.98287
Hartree 14717.50625-13499.31398 14615.08790 1.57948 20.43755 -11.05290
E(xc) -533.85248 -534.80289 -532.91791 0.21940 0.09079 -0.20602
Local -29785.66429 27684.15493-29657.73187 -45.34127 -64.80854 89.14204
n-local 695.97050 692.71518 687.26509 1.30090 -0.03307 -4.73921
augment -87.38759 -83.23251 -86.16945 -0.60635 -0.45296 1.34346
Kinetic 1671.83955 1699.90909 1652.10037 -10.27738 -10.54333 19.87490
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.0471114 -5.4975110 -4.8850492 -0.9885686 0.0329494 0.3794065
in kB 3.1188037 -8.3755371 -7.4424428 -1.5060984 0.0501989 0.5780312
external PRESSURE = -4.2330587 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
-----------------------------------------------------------------------------------------------
-.918E-01 0.927E+02 0.336E+01 0.139E+00 -.930E+02 -.355E+01 -.501E-01 0.260E+00 0.189E+00 -.503E-03 0.909E-03 -.312E-04
-.604E+00 0.951E+01 -.240E+00 0.618E+00 -.952E+01 0.990E-01 -.127E-01 -.236E-01 0.173E+00 -.469E-03 0.613E-03 -.171E-03
0.329E+00 0.904E+02 -.340E+01 -.293E+00 -.909E+02 0.352E+01 -.365E-01 0.467E+00 -.174E+00 0.189E-03 0.119E-02 0.249E-03
0.993E+00 0.780E+01 0.189E+01 -.856E+00 -.784E+01 -.142E+01 -.167E+00 0.291E-01 -.489E+00 0.583E-03 0.565E-03 0.898E-04
0.236E+02 -.317E+03 0.353E+02 -.228E+02 0.319E+03 -.335E+02 -.768E+00 -.183E+01 -.191E+01 -.139E-02 -.275E-02 -.394E-04
-.135E+02 -.323E+03 -.403E+02 0.123E+02 0.325E+03 0.386E+02 0.127E+01 -.241E+01 0.172E+01 -.134E-02 -.251E-02 0.131E-04
-.255E+01 -.169E+03 -.896E+01 0.265E+01 0.169E+03 0.794E+01 -.518E-01 0.154E+00 0.109E+01 -.105E-02 -.802E-03 -.465E-03
-.207E+01 -.184E+03 0.134E+02 0.193E+01 0.184E+03 -.113E+02 0.790E-01 0.510E+00 -.210E+01 0.317E-04 -.168E-02 0.397E-04
-.129E+01 -.763E+02 -.104E+01 0.128E+01 0.770E+02 0.787E+00 -.196E-01 -.616E+00 0.249E+00 -.375E-03 -.539E-03 0.915E-05
0.174E+01 0.188E+03 0.498E+02 -.180E+01 -.186E+03 -.515E+02 0.612E-01 -.134E+01 0.172E+01 -.220E-03 -.100E-02 0.622E-03
0.846E+00 -.833E+02 -.311E+01 -.110E+01 0.829E+02 0.258E+01 0.241E+00 0.471E+00 0.506E+00 0.426E-03 -.735E-03 0.299E-03
0.174E+01 0.187E+03 -.506E+02 -.185E+01 -.186E+03 0.523E+02 0.122E+00 -.135E+01 -.175E+01 -.306E-03 0.394E-04 -.411E-04
0.216E+00 0.946E+02 0.268E+01 -.236E+00 -.947E+02 -.292E+01 -.796E-02 0.789E-01 0.275E+00 0.421E-03 0.152E-02 -.113E-03
0.558E+00 0.135E+02 -.107E+01 -.534E+00 -.133E+02 0.706E+00 -.494E-01 -.128E+00 0.386E+00 0.459E-03 0.618E-03 -.302E-03
-.239E+00 0.921E+02 -.271E+01 0.218E+00 -.925E+02 0.298E+01 0.142E-02 0.374E+00 -.324E+00 -.220E-03 0.131E-02 0.310E-03
-.120E+01 0.111E+02 0.777E+00 0.100E+01 -.109E+02 -.592E+00 0.198E+00 -.178E+00 -.224E+00 -.456E-03 0.583E-03 0.261E-04
-.403E+02 -.251E+03 0.112E+02 0.430E+02 0.250E+03 -.113E+02 -.281E+01 0.162E+01 0.167E+00 0.335E-02 -.703E-02 -.709E-03
0.733E+01 -.123E+03 0.534E+02 -.765E+01 0.122E+03 -.538E+02 0.352E+00 0.135E+01 0.469E+00 0.143E-02 0.112E-02 0.239E-02
-.974E+00 -.168E+03 0.493E+01 0.133E+01 0.169E+03 -.427E+01 -.368E+00 -.475E+00 -.759E+00 0.188E-03 -.873E-03 0.264E-04
0.147E+01 -.689E+02 -.661E+00 -.143E+01 0.694E+02 0.461E+00 -.460E-01 -.518E+00 0.220E+00 0.457E-03 -.519E-03 -.301E-03
0.147E+01 0.188E+03 0.491E+02 -.157E+01 -.187E+03 -.508E+02 0.978E-01 -.132E+01 0.171E+01 0.705E-04 0.170E-02 -.113E-02
-.625E+00 -.766E+02 -.161E+01 0.899E+00 0.763E+02 0.140E+01 -.294E+00 0.237E+00 0.193E+00 -.184E-03 -.220E-03 0.556E-03
0.182E+01 0.188E+03 -.501E+02 -.187E+01 -.187E+03 0.517E+02 0.386E-01 -.149E+01 -.165E+01 0.348E-03 -.285E-03 -.719E-03
-.379E+02 -.428E+03 0.467E+01 0.676E+02 0.450E+03 -.121E+02 -.296E+02 -.214E+02 0.728E+01 0.416E-02 -.834E-03 -.211E-02
0.138E+02 -.629E+03 0.938E+01 -.177E+02 0.652E+03 -.395E+02 0.400E+01 -.227E+02 0.302E+02 0.249E-03 -.679E-02 0.779E-02
-.256E+02 0.616E+03 0.503E+02 0.490E+02 -.637E+03 -.567E+02 -.234E+02 0.210E+02 0.640E+01 0.257E-02 0.563E-03 -.837E-03
-.258E+02 0.608E+03 -.495E+02 0.495E+02 -.628E+03 0.553E+02 -.236E+02 0.202E+02 -.574E+01 0.975E-03 0.111E-02 0.103E-02
-.262E+02 0.619E+03 0.504E+02 0.498E+02 -.640E+03 -.572E+02 -.235E+02 0.215E+02 0.670E+01 0.943E-03 0.242E-02 -.895E-03
-.256E+02 0.612E+03 -.495E+02 0.493E+02 -.633E+03 0.556E+02 -.237E+02 0.206E+02 -.608E+01 0.370E-02 0.135E-02 0.232E-02
-.172E+02 -.649E+03 0.770E+02 0.105E+02 0.661E+03 -.116E+03 0.669E+01 -.126E+02 0.388E+02 0.433E-02 -.347E-02 0.658E-02
0.645E+02 -.224E+03 -.376E+02 -.663E+02 0.221E+03 0.395E+02 0.174E+01 0.287E+01 -.179E+01 -.348E-02 -.526E-02 0.299E-02
0.422E+02 0.107E+03 -.304E+02 -.476E+02 -.108E+03 0.350E+02 0.535E+01 0.739E+00 -.464E+01 0.634E-03 0.218E-03 -.535E-03
0.419E+02 0.106E+03 0.299E+02 -.473E+02 -.107E+03 -.345E+02 0.533E+01 0.808E+00 0.460E+01 -.314E-03 0.663E-04 -.183E-03
0.424E+02 0.107E+03 -.308E+02 -.478E+02 -.108E+03 0.356E+02 0.538E+01 0.692E+00 -.469E+01 -.131E-02 0.290E-04 0.807E-03
0.429E+02 0.107E+03 0.301E+02 -.483E+02 -.108E+03 -.347E+02 0.539E+01 0.804E+00 0.462E+01 0.116E-02 0.249E-03 0.102E-02
0.321E+02 -.995E+02 -.754E+02 -.354E+02 0.996E+02 0.828E+02 0.331E+01 -.139E+00 -.748E+01 -.130E-02 -.103E-02 0.343E-02
-.648E+02 -.130E+03 -.423E+02 0.713E+02 0.133E+03 0.470E+02 -.649E+01 -.271E+01 -.450E+01 0.267E-02 0.763E-03 0.190E-02
0.543E+02 -.671E+02 -.559E+02 -.601E+02 0.677E+02 0.616E+02 0.570E+01 -.554E+00 -.562E+01 0.253E-02 -.842E-03 -.181E-02
-----------------------------------------------------------------------------------------------
0.895E+02 -.230E+02 -.577E+02 0.142E-13 0.171E-12 -.568E-13 -.896E+02 0.230E+02 0.577E+02 0.190E-01 -.202E-01 0.221E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.32548 6.25414 1.97880 -0.003943 0.020830 -0.002686
1.34754 8.21150 0.65371 0.000517 -0.025824 0.032355
3.23465 6.27935 3.38398 -0.000563 -0.008040 -0.046580
3.26739 8.23719 4.71291 -0.028976 -0.007777 -0.016536
1.26439 14.19985 1.56884 0.025540 -0.046267 -0.063029
2.38407 14.29320 4.04295 0.003011 -0.019199 -0.021921
1.37137 12.00662 0.69657 0.043173 -0.006494 0.064724
3.24381 12.15562 4.71806 -0.062940 -0.010993 -0.039802
1.35704 10.10761 2.05988 -0.023110 0.034975 -0.007475
1.30605 4.26777 0.65374 0.006150 -0.004923 0.032535
3.29620 10.18961 3.37156 -0.015082 0.016993 -0.031501
3.22086 4.28216 4.69379 0.018952 -0.006044 -0.030377
5.15355 6.24007 1.99262 -0.027815 -0.054703 0.033396
5.17249 8.17335 0.65691 -0.025559 0.014248 0.017343
7.07584 6.25976 3.37887 -0.019732 -0.018188 -0.052124
7.08420 8.19704 4.72265 -0.001380 0.028632 -0.038976
0.07605 14.02926 3.55168 -0.054839 -0.026636 0.085045
5.20064 12.09094 0.61664 0.037613 0.014884 0.052500
7.15217 12.06225 4.71395 -0.016357 0.003407 -0.098865
5.18533 10.12838 1.96140 -0.001331 0.019693 0.019345
5.14017 4.25731 0.65454 -0.009686 0.013944 0.042578
7.07745 10.12667 3.36944 -0.021299 0.002613 -0.018808
7.05612 4.27127 4.68943 -0.010737 -0.029351 -0.001267
5.32123 13.39807 1.67826 0.124674 -0.025472 -0.173814
6.67317 15.28411 3.87217 0.017117 0.113132 -0.004186
1.36294 2.95344 1.71889 0.041940 -0.003561 -0.010402
3.28265 2.98983 3.60220 0.028183 -0.008114 0.036381
5.19396 2.93118 1.70664 0.081342 0.033815 -0.045642
7.11170 2.96548 3.61340 0.032261 -0.009627 0.018028
3.67834 16.10676 1.75729 -0.006790 -0.039072 -0.129525
2.83854 15.22062 2.31744 -0.113094 -0.098558 0.085153
0.59589 2.88026 2.36321 0.005854 0.009919 0.020360
2.51418 2.90602 2.95966 -0.005244 0.027169 0.000096
4.42986 2.86519 2.35302 -0.019164 0.024095 0.045283
6.34206 2.88342 2.97429 0.004073 0.008645 -0.021932
6.29329 15.27664 4.77046 0.034063 0.019734 0.019488
4.42432 16.41030 2.30488 0.065374 -0.009449 0.154142
4.61371 13.44327 2.35085 -0.102197 0.051565 0.096697
-----------------------------------------------------------------------------------
total drift: 0.006301 -0.010330 -0.004223
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -207.9871839061 eV
energy without entropy= -207.9892160937 energy(sigma->0) = -207.98786130
d Force = 0.1285787E-02[ 0.683E-03, 0.189E-02] d Energy = 0.1311917E-02-0.261E-04
d Force =-0.4482909E+01[-0.448E+01,-0.448E+01] d Ewald =-0.4482909E+01-0.142E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.5370105E-02 (-0.1461283E+00)
number of electron 143.9999980 magnetization
augmentation part -0.5669787 magnetization
free energy = -0.207981811135E+03 energy without entropy= -0.207983843539E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 2) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.4570635E-02 (-0.5176403E-02)
number of electron 143.9999980 magnetization
augmentation part -0.5664650 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8444
0.8444
free energy = -0.207986381770E+03 energy without entropy= -0.207988414973E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 3) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) : 0.1607157E-03 (-0.1081401E-03)
number of electron 143.9999980 magnetization
augmentation part -0.5674575 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3654
1.1621 1.5688
free energy = -0.207986221054E+03 energy without entropy= -0.207988254257E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 4) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.2582403E-05 (-0.1037197E-03)
number of electron 143.9999980 magnetization
augmentation part -0.5673292 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2120
1.9146 0.9904 0.7308
free energy = -0.207986223636E+03 energy without entropy= -0.207988256539E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 5) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.6453851E-05 (-0.2393930E-04)
number of electron 143.9999980 magnetization
augmentation part -0.5670711 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3540
2.4319 0.8848 1.0496 1.0496
free energy = -0.207986230090E+03 energy without entropy= -0.207988263006E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 6) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.1104525E-05 (-0.2028311E-04)
number of electron 143.9999980 magnetization
augmentation part -0.5673372 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2404
2.4082 0.9216 0.9216 0.9754 0.9754
free energy = -0.207986228986E+03 energy without entropy= -0.207988262060E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 7) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.5043185E-06 (-0.2990110E-05)
number of electron 143.9999980 magnetization
augmentation part -0.5673372 magnetization
free energy = -0.207986229490E+03 energy without entropy= -0.207988262633E+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 -88.6256 2 -88.6599 3 -88.6327 4 -88.6715 5 -88.3850
6 -88.4178 7 -88.5468 8 -88.6185 9 -88.5486 10 -89.0192
11 -88.6779 12 -89.0213 13 -88.6176 14 -88.6164 15 -88.6236
16 -88.6362 17 -89.0920 18 -89.1273 19 -88.5090 20 -88.5712
21 -89.0290 22 -88.6284 23 -89.0241 24 -76.0177 25 -75.9458
26 -75.8677 27 -75.8558 28 -75.8498 29 -75.8767 30 -76.9038
31 -32.9527 32 -39.2031 33 -39.1735 34 -39.1922 35 -39.2138
36 -40.1087 37 -40.7048 38 -40.1786
E-fermi : 0.5635 XC(G=0): -5.5923 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.4111 2.00000
2 -20.5862 2.00000
3 -20.3458 2.00000
4 -20.2132 2.00000
5 -20.0591 2.00000
6 -20.0571 2.00000
7 -19.5649 2.00000
8 -11.2535 2.00000
9 -10.7789 2.00000
10 -10.2905 2.00000
11 -9.7428 2.00000
12 -9.4142 2.00000
13 -9.2392 2.00000
14 -9.1955 2.00000
15 -8.9646 2.00000
16 -8.8378 2.00000
17 -8.7048 2.00000
18 -8.4810 2.00000
19 -8.1756 2.00000
20 -8.0412 2.00000
21 -8.0231 2.00000
22 -7.8190 2.00000
23 -7.5269 2.00000
24 -7.1770 2.00000
25 -7.0261 2.00000
26 -6.7606 2.00000
27 -6.4897 2.00000
28 -6.2883 2.00000
29 -6.2286 2.00000
30 -5.8842 2.00000
31 -5.6425 2.00000
32 -5.5878 2.00000
33 -5.3319 2.00000
34 -5.2344 2.00000
35 -5.0488 2.00000
36 -4.6755 2.00000
37 -4.6285 2.00000
38 -4.4610 2.00000
39 -4.4093 2.00000
40 -4.0196 2.00000
41 -3.8991 2.00000
42 -3.8848 2.00000
43 -3.8249 2.00000
44 -3.7037 2.00000
45 -3.6090 2.00000
46 -3.5719 2.00000
47 -3.4789 2.00000
48 -3.4612 2.00000
49 -3.3685 2.00000
50 -3.1745 2.00000
51 -2.9754 2.00000
52 -2.9562 2.00000
53 -2.8540 2.00000
54 -2.6109 2.00000
55 -2.4717 2.00000
56 -2.4182 2.00000
57 -2.2215 2.00000
58 -2.1054 2.00000
59 -2.0328 2.00000
60 -1.9011 2.00000
61 -1.6346 2.00000
62 -1.5426 2.00000
63 -1.4461 2.00000
64 -1.3794 2.00000
65 -1.2027 2.00000
66 -1.1263 2.00000
67 -0.8501 2.00000
68 -0.5439 2.00000
69 -0.4565 2.00000
70 -0.2768 2.00000
71 0.0374 2.00127
72 0.3958 1.99853
73 1.4041 -0.00000
74 1.4678 -0.00000
75 1.6205 -0.00000
76 1.6556 -0.00000
77 1.8462 -0.00000
78 1.8790 -0.00000
79 1.9986 -0.00000
80 2.0765 -0.00000
81 2.2204 -0.00000
82 2.4450 -0.00000
83 2.6773 -0.00000
84 2.8452 -0.00000
85 3.0028 -0.00000
86 3.2327 -0.00000
87 3.2902 -0.00000
88 3.3621 -0.00000
89 3.3776 -0.00000
90 3.4436 -0.00000
91 3.6209 -0.00000
92 3.6667 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.4109 2.00000
2 -20.4384 2.00000
3 -20.4202 2.00000
4 -20.3456 2.00000
5 -20.2133 2.00000
6 -19.7146 2.00000
7 -19.6930 2.00000
8 -10.8794 2.00000
9 -10.6736 2.00000
10 -10.4944 2.00000
11 -10.0378 2.00000
12 -9.9121 2.00000
13 -9.5581 2.00000
14 -9.3381 2.00000
15 -9.0281 2.00000
16 -8.6449 2.00000
17 -8.4047 2.00000
18 -8.2814 2.00000
19 -8.2539 2.00000
20 -8.0715 2.00000
21 -7.7927 2.00000
22 -7.4059 2.00000
23 -7.3542 2.00000
24 -7.2148 2.00000
25 -7.0942 2.00000
26 -6.6817 2.00000
27 -6.4001 2.00000
28 -6.3860 2.00000
29 -6.3384 2.00000
30 -5.9834 2.00000
31 -5.7748 2.00000
32 -5.4816 2.00000
33 -5.2470 2.00000
34 -5.0573 2.00000
35 -4.7062 2.00000
36 -4.6153 2.00000
37 -4.2686 2.00000
38 -4.2616 2.00000
39 -4.2092 2.00000
40 -4.0720 2.00000
41 -4.0128 2.00000
42 -3.8422 2.00000
43 -3.8022 2.00000
44 -3.7570 2.00000
45 -3.6522 2.00000
46 -3.6110 2.00000
47 -3.5201 2.00000
48 -3.4226 2.00000
49 -3.2455 2.00000
50 -3.2406 2.00000
51 -2.9676 2.00000
52 -2.8565 2.00000
53 -2.7774 2.00000
54 -2.7094 2.00000
55 -2.5987 2.00000
56 -2.5688 2.00000
57 -2.3583 2.00000
58 -2.1931 2.00000
59 -2.0433 2.00000
60 -2.0313 2.00000
61 -2.0061 2.00000
62 -1.8894 2.00000
63 -1.7539 2.00000
64 -1.5646 2.00000
65 -1.4032 2.00000
66 -1.1833 2.00000
67 -1.1731 2.00000
68 -1.1044 2.00000
69 -1.0562 2.00000
70 -0.7101 2.00000
71 -0.4789 2.00000
72 -0.3648 2.00000
73 1.4457 -0.00000
74 1.5178 -0.00000
75 1.6893 -0.00000
76 1.8365 -0.00000
77 2.1131 -0.00000
78 2.2689 -0.00000
79 2.4046 -0.00000
80 2.8199 -0.00000
81 2.9392 -0.00000
82 3.0604 -0.00000
83 3.2480 -0.00000
84 3.3554 -0.00000
85 3.4639 -0.00000
86 3.5063 -0.00000
87 3.6522 -0.00000
88 3.6841 -0.00000
89 3.8524 -0.00000
90 3.8924 -0.00000
91 3.9715 -0.00000
92 4.2403 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.4107 2.00000
2 -20.5548 2.00000
3 -20.3383 2.00000
4 -20.2186 2.00000
5 -20.0572 2.00000
6 -20.0552 2.00000
7 -19.6081 2.00000
8 -10.7987 2.00000
9 -10.4121 2.00000
10 -10.0310 2.00000
11 -9.6971 2.00000
12 -9.4253 2.00000
13 -9.3183 2.00000
14 -9.2099 2.00000
15 -9.1371 2.00000
16 -9.1123 2.00000
17 -8.9031 2.00000
18 -8.7971 2.00000
19 -8.4737 2.00000
20 -8.2549 2.00000
21 -8.2288 2.00000
22 -7.9058 2.00000
23 -7.6120 2.00000
24 -7.2191 2.00000
25 -7.0904 2.00000
26 -6.9127 2.00000
27 -6.4713 2.00000
28 -6.3299 2.00000
29 -6.1113 2.00000
30 -5.7736 2.00000
31 -5.7404 2.00000
32 -5.6967 2.00000
33 -5.6326 2.00000
34 -5.3770 2.00000
35 -4.9590 2.00000
36 -4.8824 2.00000
37 -4.6736 2.00000
38 -4.5681 2.00000
39 -4.4445 2.00000
40 -4.4223 2.00000
41 -4.3602 2.00000
42 -4.1394 2.00000
43 -3.9475 2.00000
44 -3.7354 2.00000
45 -3.6861 2.00000
46 -3.5387 2.00000
47 -3.4014 2.00000
48 -3.3618 2.00000
49 -3.2595 2.00000
50 -3.0727 2.00000
51 -2.7667 2.00000
52 -2.6686 2.00000
53 -2.6195 2.00000
54 -2.4608 2.00000
55 -2.2728 2.00000
56 -2.0508 2.00000
57 -1.8712 2.00000
58 -1.7420 2.00000
59 -1.6378 2.00000
60 -1.6007 2.00000
61 -1.5439 2.00000
62 -1.2715 2.00000
63 -1.1944 2.00000
64 -1.0689 2.00000
65 -0.9413 2.00000
66 -0.7654 2.00000
67 -0.6715 2.00000
68 -0.6096 2.00000
69 -0.5761 2.00000
70 -0.3644 2.00000
71 -0.2059 2.00000
72 -0.1045 2.00002
73 1.5714 -0.00000
74 1.6404 -0.00000
75 2.0951 -0.00000
76 2.2085 -0.00000
77 2.3377 -0.00000
78 2.4034 -0.00000
79 2.4599 -0.00000
80 2.5226 -0.00000
81 2.6158 -0.00000
82 2.7385 -0.00000
83 2.7946 -0.00000
84 3.0078 -0.00000
85 3.2342 -0.00000
86 3.3336 -0.00000
87 3.4076 -0.00000
88 3.4698 -0.00000
89 3.5629 -0.00000
90 3.8125 -0.00000
91 3.9112 -0.00000
92 3.9519 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.4104 2.00000
2 -20.4143 2.00000
3 -20.3960 2.00000
4 -20.3379 2.00000
5 -20.2185 2.00000
6 -19.7425 2.00000
7 -19.7207 2.00000
8 -10.4738 2.00000
9 -10.2492 2.00000
10 -10.1350 2.00000
11 -9.7735 2.00000
12 -9.7342 2.00000
13 -9.4697 2.00000
14 -9.3353 2.00000
15 -9.1461 2.00000
16 -8.9606 2.00000
17 -8.9111 2.00000
18 -8.8853 2.00000
19 -8.8251 2.00000
20 -8.3340 2.00000
21 -8.3187 2.00000
22 -8.1496 2.00000
23 -7.6365 2.00000
24 -7.1407 2.00000
25 -7.1183 2.00000
26 -6.5875 2.00000
27 -6.3007 2.00000
28 -5.9348 2.00000
29 -5.7102 2.00000
30 -5.6264 2.00000
31 -5.4579 2.00000
32 -5.3304 2.00000
33 -5.3017 2.00000
34 -5.0902 2.00000
35 -4.9138 2.00000
36 -4.7380 2.00000
37 -4.5907 2.00000
38 -4.4814 2.00000
39 -4.3122 2.00000
40 -4.2402 2.00000
41 -4.0518 2.00000
42 -4.0315 2.00000
43 -4.0100 2.00000
44 -3.9608 2.00000
45 -3.7820 2.00000
46 -3.7000 2.00000
47 -3.3958 2.00000
48 -3.3079 2.00000
49 -3.2770 2.00000
50 -3.1364 2.00000
51 -3.0809 2.00000
52 -3.0089 2.00000
53 -2.8810 2.00000
54 -2.7070 2.00000
55 -2.6689 2.00000
56 -2.5108 2.00000
57 -2.3138 2.00000
58 -2.1421 2.00000
59 -2.0481 2.00000
60 -1.9262 2.00000
61 -1.7208 2.00000
62 -1.4989 2.00000
63 -1.4501 2.00000
64 -1.3668 2.00000
65 -1.2486 2.00000
66 -1.0295 2.00000
67 -0.9489 2.00000
68 -0.8439 2.00000
69 -0.6093 2.00000
70 -0.4915 2.00000
71 -0.3515 2.00000
72 -0.0687 2.00007
73 1.7635 -0.00000
74 2.0804 -0.00000
75 2.4516 -0.00000
76 2.5410 -0.00000
77 2.5882 -0.00000
78 2.7476 -0.00000
79 2.8012 -0.00000
80 2.9256 -0.00000
81 3.0409 -0.00000
82 3.1033 -0.00000
83 3.3245 -0.00000
84 3.4614 -0.00000
85 3.5456 -0.00000
86 3.6350 -0.00000
87 3.8074 -0.00000
88 3.9258 -0.00000
89 4.0221 -0.00000
90 4.1077 -0.00000
91 4.1425 -0.00000
92 4.2682 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.049 26.580 0.001 0.001 -0.000 0.001 0.001 -0.000
26.580 37.094 0.001 0.001 -0.000 0.002 0.002 -0.000
0.001 0.001 4.274 -0.000 -0.000 7.969 -0.000 -0.000
0.001 0.001 -0.000 4.274 -0.000 -0.000 7.969 -0.000
-0.000 -0.000 -0.000 -0.000 4.274 -0.000 -0.000 7.968
0.001 0.002 7.969 -0.000 -0.000 14.868 -0.001 -0.000
0.001 0.002 -0.000 7.969 -0.000 -0.001 14.868 -0.000
-0.000 -0.000 -0.000 -0.000 7.968 -0.000 -0.000 14.868
total augmentation occupancy for first ion, spin component: 1
5.545 -2.072 0.017 0.047 -0.004 -0.006 -0.014 0.001
-2.072 0.888 -0.020 -0.041 0.004 0.005 0.010 -0.001
0.017 -0.020 2.962 0.007 0.016 -0.663 -0.001 -0.006
0.047 -0.041 0.007 2.896 -0.001 -0.000 -0.649 0.001
-0.004 0.004 0.016 -0.001 2.903 -0.006 0.001 -0.643
-0.006 0.005 -0.663 -0.000 -0.006 0.157 -0.000 0.002
-0.014 0.010 -0.001 -0.649 0.001 -0.000 0.153 -0.000
0.001 -0.001 -0.006 0.001 -0.643 0.002 -0.000 0.151
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 54.17790 54.17790 54.17790
Ewald 13277.84180-16027.74373 13272.51377 51.39969 56.88310 -93.80940
Hartree 14726.06650-13507.74852 14623.52022 1.06844 20.81981 -11.31164
E(xc) -533.89714 -534.84824 -532.96130 0.21613 0.09458 -0.20287
Local -29802.71706 27701.18252-29675.12306 -44.14573 -66.51221 89.33480
n-local 695.88611 692.73477 687.22627 1.29524 -0.04443 -4.70659
augment -87.36802 -83.23739 -86.17087 -0.60445 -0.46640 1.33781
Kinetic 1672.20466 1699.99945 1652.17763 -10.10286 -10.69111 19.71292
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.1947415 -5.4832400 -4.6394368 -0.8735447 0.0833573 0.3550434
in kB 3.3437203 -8.3537950 -7.0682487 -1.3308579 0.1269960 0.5409137
external PRESSURE = -4.0261078 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
-----------------------------------------------------------------------------------------------
-.152E+00 0.928E+02 0.333E+01 0.200E+00 -.931E+02 -.353E+01 -.432E-01 0.254E+00 0.192E+00 -.371E-03 0.606E-03 -.124E-03
-.677E+00 0.962E+01 -.193E+00 0.687E+00 -.962E+01 0.729E-01 -.468E-02 -.311E-01 0.168E+00 -.357E-03 0.157E-03 -.591E-04
0.355E+00 0.906E+02 -.335E+01 -.316E+00 -.911E+02 0.348E+01 -.440E-01 0.453E+00 -.186E+00 0.177E-03 0.886E-03 0.259E-03
0.107E+01 0.778E+01 0.189E+01 -.923E+00 -.782E+01 -.143E+01 -.183E+00 0.275E-01 -.483E+00 0.439E-03 0.241E-03 -.121E-04
0.233E+02 -.317E+03 0.352E+02 -.225E+02 0.319E+03 -.334E+02 -.752E+00 -.180E+01 -.190E+01 -.791E-03 -.131E-05 -.854E-04
-.138E+02 -.323E+03 -.402E+02 0.125E+02 0.325E+03 0.385E+02 0.132E+01 -.241E+01 0.174E+01 -.956E-03 -.343E-03 0.138E-04
-.274E+01 -.169E+03 -.911E+01 0.283E+01 0.169E+03 0.808E+01 -.457E-01 0.143E+00 0.110E+01 -.545E-03 -.375E-03 -.630E-03
-.213E+01 -.185E+03 0.135E+02 0.198E+01 0.184E+03 -.115E+02 0.710E-01 0.497E+00 -.209E+01 0.217E-03 -.101E-02 0.112E-03
-.132E+01 -.763E+02 -.108E+01 0.132E+01 0.769E+02 0.818E+00 -.137E-01 -.590E+00 0.254E+00 -.216E-03 -.787E-03 -.102E-04
0.182E+01 0.188E+03 0.498E+02 -.187E+01 -.186E+03 -.515E+02 0.626E-01 -.132E+01 0.171E+01 -.838E-04 0.135E-02 -.862E-03
0.878E+00 -.835E+02 -.304E+01 -.113E+01 0.831E+02 0.251E+01 0.229E+00 0.474E+00 0.499E+00 0.365E-03 -.454E-03 0.254E-03
0.173E+01 0.188E+03 -.507E+02 -.183E+01 -.186E+03 0.524E+02 0.125E+00 -.133E+01 -.175E+01 0.141E-03 0.499E-03 0.405E-03
0.270E+00 0.947E+02 0.267E+01 -.292E+00 -.948E+02 -.291E+01 -.155E-01 0.516E-01 0.278E+00 0.388E-03 0.915E-03 -.575E-05
0.626E+00 0.134E+02 -.112E+01 -.600E+00 -.133E+02 0.750E+00 -.526E-01 -.123E+00 0.398E+00 0.243E-03 0.447E-03 -.269E-03
-.262E+00 0.923E+02 -.266E+01 0.239E+00 -.927E+02 0.293E+01 0.459E-02 0.353E+00 -.345E+00 -.955E-04 0.926E-03 0.422E-03
-.125E+01 0.112E+02 0.727E+00 0.105E+01 -.110E+02 -.557E+00 0.213E+00 -.171E+00 -.213E+00 -.432E-03 0.767E-04 -.112E-03
-.394E+02 -.251E+03 0.119E+02 0.422E+02 0.249E+03 -.119E+02 -.293E+01 0.169E+01 0.120E+00 -.114E-02 0.122E-02 0.106E-02
0.751E+01 -.123E+03 0.530E+02 -.782E+01 0.122E+03 -.534E+02 0.361E+00 0.136E+01 0.474E+00 0.106E-03 -.159E-02 -.127E-02
-.929E+00 -.168E+03 0.497E+01 0.128E+01 0.169E+03 -.432E+01 -.381E+00 -.489E+00 -.762E+00 -.271E-03 -.462E-03 0.421E-04
0.147E+01 -.691E+02 -.750E+00 -.143E+01 0.697E+02 0.556E+00 -.308E-01 -.503E+00 0.234E+00 -.107E-03 -.621E-03 -.481E-03
0.153E+01 0.188E+03 0.491E+02 -.164E+01 -.187E+03 -.508E+02 0.848E-01 -.129E+01 0.171E+01 0.539E-03 -.622E-03 0.536E-03
-.564E+00 -.766E+02 -.146E+01 0.847E+00 0.764E+02 0.126E+01 -.303E+00 0.236E+00 0.155E+00 -.316E-03 -.484E-03 0.584E-03
0.186E+01 0.188E+03 -.501E+02 -.191E+01 -.187E+03 0.518E+02 0.365E-01 -.146E+01 -.162E+01 0.103E-03 0.148E-02 0.958E-03
-.382E+02 -.429E+03 0.525E+01 0.681E+02 0.450E+03 -.133E+02 -.296E+02 -.214E+02 0.776E+01 -.564E-02 0.579E-02 -.140E-01
0.137E+02 -.629E+03 0.963E+01 -.176E+02 0.651E+03 -.399E+02 0.396E+01 -.226E+02 0.302E+02 -.122E-02 0.218E-02 0.131E-01
-.256E+02 0.616E+03 0.502E+02 0.491E+02 -.637E+03 -.566E+02 -.235E+02 0.210E+02 0.636E+01 0.733E-02 0.340E-02 0.237E-04
-.259E+02 0.608E+03 -.495E+02 0.494E+02 -.628E+03 0.552E+02 -.235E+02 0.201E+02 -.572E+01 0.528E-02 0.261E-02 0.184E-02
-.261E+02 0.619E+03 0.503E+02 0.495E+02 -.640E+03 -.569E+02 -.234E+02 0.215E+02 0.661E+01 0.866E-02 0.416E-02 0.529E-03
-.256E+02 0.613E+03 -.494E+02 0.492E+02 -.633E+03 0.555E+02 -.236E+02 0.207E+02 -.606E+01 0.611E-02 0.187E-02 0.343E-02
-.167E+02 -.649E+03 0.767E+02 0.979E+01 0.661E+03 -.116E+03 0.672E+01 -.125E+02 0.387E+02 0.781E-02 -.174E-02 0.613E-02
0.647E+02 -.224E+03 -.371E+02 -.666E+02 0.221E+03 0.390E+02 0.177E+01 0.289E+01 -.180E+01 0.147E-02 0.189E-02 -.807E-03
0.423E+02 0.107E+03 -.303E+02 -.476E+02 -.108E+03 0.349E+02 0.536E+01 0.736E+00 -.462E+01 -.613E-03 0.155E-03 0.579E-03
0.418E+02 0.106E+03 0.298E+02 -.470E+02 -.107E+03 -.343E+02 0.530E+01 0.806E+00 0.458E+01 -.968E-04 0.985E-04 -.201E-03
0.422E+02 0.107E+03 -.306E+02 -.476E+02 -.108E+03 0.352E+02 0.534E+01 0.693E+00 -.465E+01 0.750E-03 0.168E-03 -.474E-03
0.427E+02 0.107E+03 0.300E+02 -.481E+02 -.107E+03 -.346E+02 0.537E+01 0.779E+00 0.460E+01 -.120E-02 0.905E-04 -.115E-02
0.317E+02 -.998E+02 -.757E+02 -.350E+02 0.100E+03 0.833E+02 0.328E+01 -.170E+00 -.755E+01 0.119E-02 -.103E-03 -.252E-02
-.652E+02 -.130E+03 -.426E+02 0.721E+02 0.133E+03 0.475E+02 -.661E+01 -.274E+01 -.458E+01 -.151E-02 -.104E-02 -.113E-02
0.545E+02 -.675E+02 -.568E+02 -.606E+02 0.682E+02 0.629E+02 0.580E+01 -.590E+00 -.578E+01 -.104E-02 0.188E-03 0.516E-03
-----------------------------------------------------------------------------------------------
0.897E+02 -.233E+02 -.577E+02 -.426E-13 0.753E-12 -.853E-13 -.897E+02 0.233E+02 0.577E+02 0.243E-01 0.218E-01 0.661E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.32550 6.25515 1.97933 0.004172 0.013836 -0.003070
1.34674 8.21081 0.65138 0.005391 -0.025152 0.048309
3.23591 6.28002 3.38467 -0.005137 -0.012576 -0.053546
3.26766 8.23821 4.71267 -0.040992 -0.013091 -0.026402
1.25835 14.19992 1.56599 0.047830 -0.045790 -0.062428
2.37449 14.29136 4.04278 0.030080 -0.026273 -0.017680
1.36995 12.00512 0.69597 0.045974 -0.014552 0.080038
3.24188 12.15611 4.71655 -0.074600 -0.013837 -0.045871
1.35422 10.10440 2.05999 -0.017263 0.053349 -0.009366
1.30734 4.26780 0.65442 0.017299 0.013373 0.023359
3.29487 10.18968 3.37075 -0.023981 0.017051 -0.033459
3.22285 4.28193 4.69493 0.022763 0.012209 -0.026786
5.15519 6.24350 1.99246 -0.037661 -0.081360 0.041149
5.17151 8.17473 0.65588 -0.027111 0.013313 0.028576
7.07642 6.26061 3.38064 -0.018688 -0.023969 -0.073281
7.08219 8.19626 4.72321 0.011565 0.035046 -0.042419
0.07050 14.02203 3.54904 -0.097941 0.055598 0.100997
5.19737 12.09046 0.61539 0.052157 0.024534 0.037721
7.15060 12.05845 4.71525 -0.033631 -0.012451 -0.108952
5.18299 10.12883 1.95977 0.004473 0.025241 0.039636
5.14337 4.25851 0.65506 -0.019891 0.025635 0.037424
7.07466 10.12435 3.37003 -0.020477 0.008081 -0.037600
7.05859 4.27115 4.68860 -0.011718 -0.020199 0.023183
5.31911 13.40257 1.66991 0.323718 -0.046167 -0.351761
6.67396 15.28388 3.87817 0.078291 0.061041 -0.116659
1.36664 2.95420 1.71972 0.019953 -0.011888 0.003568
3.28508 2.99077 3.60257 0.010240 -0.019911 0.010754
5.19771 2.93332 1.70799 0.033692 0.025297 0.000218
7.11488 2.96499 3.61431 -0.002682 -0.014784 -0.019401
3.68005 16.10344 1.76264 -0.230578 -0.150373 -0.258981
2.83435 15.21811 2.31818 -0.079156 -0.059658 0.080651
0.59838 2.88118 2.36308 0.018338 0.004472 0.017971
2.51626 2.90681 2.95910 0.014096 0.031165 0.017898
4.43125 2.86652 2.35435 0.028955 0.030460 0.010902
6.34429 2.88591 2.97410 0.032104 0.003106 -0.004645
6.30040 15.27985 4.77718 0.002502 0.011260 0.103564
4.42303 16.40408 2.30732 0.239151 0.059052 0.295760
4.62012 13.45047 2.34223 -0.301239 0.068909 0.290626
-----------------------------------------------------------------------------------
total drift: 0.004360 -0.018353 -0.007913
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -207.9862294899 eV
energy without entropy= -207.9882626330 energy(sigma->0) = -207.98690720
d Force =-0.1045624E-02[-0.346E-02, 0.137E-02] d Energy =-0.9544162E-03-0.912E-04
d Force =-0.8956920E+01[-0.895E+01,-0.896E+01] d Ewald =-0.8956913E+01-0.739E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1040653E-02 (-0.7506697E-01)
number of electron 143.9999979 magnetization
augmentation part -0.5686087 magnetization
free energy = -0.207985188333E+03 energy without entropy= -0.207987221426E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 2) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.2298748E-02 (-0.2625618E-02)
number of electron 143.9999979 magnetization
augmentation part -0.5689646 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8436
0.8436
free energy = -0.207987487081E+03 energy without entropy= -0.207989519486E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 3) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) : 0.7859856E-04 (-0.5668367E-04)
number of electron 143.9999979 magnetization
augmentation part -0.5682425 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3620
1.1996 1.5243
free energy = -0.207987408482E+03 energy without entropy= -0.207989441023E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 4) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.7696632E-05 (-0.4895177E-04)
number of electron 143.9999979 magnetization
augmentation part -0.5687216 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2368
1.9869 0.9952 0.7284
free energy = -0.207987400786E+03 energy without entropy= -0.207989433596E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 5) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.6536447E-05 (-0.1302935E-04)
number of electron 143.9999979 magnetization
augmentation part -0.5688901 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3248
2.3852 0.8879 1.0131 1.0131
free energy = -0.207987407322E+03 energy without entropy= -0.207989440068E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 6) ---------------------------------------
eigenvalue-minimisations : 812
total energy-change (2. order) : 0.2631074E-05 (-0.8801808E-05)
number of electron 143.9999979 magnetization
augmentation part -0.5688901 magnetization
free energy = -0.207987404691E+03 energy without entropy= -0.207989437333E+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 -88.6250 2 -88.6595 3 -88.6328 4 -88.6714 5 -88.3810
6 -88.4188 7 -88.5456 8 -88.6195 9 -88.5486 10 -89.0187
11 -88.6777 12 -89.0207 13 -88.6169 14 -88.6157 15 -88.6234
16 -88.6365 17 -89.0929 18 -89.1254 19 -88.5095 20 -88.5695
21 -89.0286 22 -88.6286 23 -89.0241 24 -76.0092 25 -75.9609
26 -75.8608 27 -75.8534 28 -75.8496 29 -75.8728 30 -76.9092
31 -32.9490 32 -39.2004 33 -39.1783 34 -39.2043 35 -39.2210
36 -40.1064 37 -40.6645 38 -40.1156
E-fermi : 0.5644 XC(G=0): -5.5977 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.4044 2.00000
2 -20.5846 2.00000
3 -20.3207 2.00000
4 -20.2198 2.00000
5 -20.0584 2.00000
6 -20.0556 2.00000
7 -19.5643 2.00000
8 -11.2508 2.00000
9 -10.7772 2.00000
10 -10.2882 2.00000
11 -9.7333 2.00000
12 -9.4036 2.00000
13 -9.2369 2.00000
14 -9.1936 2.00000
15 -8.9588 2.00000
16 -8.8363 2.00000
17 -8.7034 2.00000
18 -8.4821 2.00000
19 -8.1715 2.00000
20 -8.0430 2.00000
21 -8.0234 2.00000
22 -7.8186 2.00000
23 -7.5246 2.00000
24 -7.1753 2.00000
25 -7.0246 2.00000
26 -6.7591 2.00000
27 -6.4896 2.00000
28 -6.2853 2.00000
29 -6.2279 2.00000
30 -5.8838 2.00000
31 -5.6405 2.00000
32 -5.5905 2.00000
33 -5.3323 2.00000
34 -5.2341 2.00000
35 -5.0477 2.00000
36 -4.6786 2.00000
37 -4.6303 2.00000
38 -4.4584 2.00000
39 -4.4078 2.00000
40 -4.0224 2.00000
41 -3.8974 2.00000
42 -3.8823 2.00000
43 -3.8261 2.00000
44 -3.7052 2.00000
45 -3.6067 2.00000
46 -3.5698 2.00000
47 -3.4780 2.00000
48 -3.4588 2.00000
49 -3.3675 2.00000
50 -3.1736 2.00000
51 -2.9716 2.00000
52 -2.9540 2.00000
53 -2.8521 2.00000
54 -2.6086 2.00000
55 -2.4711 2.00000
56 -2.4177 2.00000
57 -2.2203 2.00000
58 -2.1027 2.00000
59 -2.0319 2.00000
60 -1.9010 2.00000
61 -1.6352 2.00000
62 -1.5427 2.00000
63 -1.4461 2.00000
64 -1.3772 2.00000
65 -1.2019 2.00000
66 -1.1255 2.00000
67 -0.8491 2.00000
68 -0.5440 2.00000
69 -0.4558 2.00000
70 -0.2754 2.00000
71 0.0378 2.00125
72 0.3967 1.99854
73 1.4062 -0.00000
74 1.4700 -0.00000
75 1.6212 -0.00000
76 1.6557 -0.00000
77 1.8481 -0.00000
78 1.8788 -0.00000
79 1.9979 -0.00000
80 2.0763 -0.00000
81 2.2205 -0.00000
82 2.4453 -0.00000
83 2.6785 -0.00000
84 2.8460 -0.00000
85 3.0008 -0.00000
86 3.2327 -0.00000
87 3.2892 -0.00000
88 3.3626 -0.00000
89 3.3772 -0.00000
90 3.4453 -0.00000
91 3.6166 -0.00000
92 3.6663 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.4041 2.00000
2 -20.4344 2.00000
3 -20.4213 2.00000
4 -20.3204 2.00000
5 -20.2199 2.00000
6 -19.7131 2.00000
7 -19.6929 2.00000
8 -10.8776 2.00000
9 -10.6696 2.00000
10 -10.4928 2.00000
11 -10.0354 2.00000
12 -9.9091 2.00000
13 -9.5469 2.00000
14 -9.3304 2.00000
15 -9.0280 2.00000
16 -8.6338 2.00000
17 -8.4071 2.00000
18 -8.2817 2.00000
19 -8.2564 2.00000
20 -8.0701 2.00000
21 -7.7918 2.00000
22 -7.4039 2.00000
23 -7.3515 2.00000
24 -7.2142 2.00000
25 -7.0933 2.00000
26 -6.6812 2.00000
27 -6.3995 2.00000
28 -6.3854 2.00000
29 -6.3353 2.00000
30 -5.9823 2.00000
31 -5.7736 2.00000
32 -5.4833 2.00000
33 -5.2476 2.00000
34 -5.0585 2.00000
35 -4.7058 2.00000
36 -4.6177 2.00000
37 -4.2644 2.00000
38 -4.2597 2.00000
39 -4.2071 2.00000
40 -4.0734 2.00000
41 -4.0166 2.00000
42 -3.8393 2.00000
43 -3.8006 2.00000
44 -3.7531 2.00000
45 -3.6508 2.00000
46 -3.6115 2.00000
47 -3.5211 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
19.049 26.580 0.001 0.001 -0.000 0.001 0.001 -0.000
26.580 37.094 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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0.001 -0.001 -0.006 0.000 -0.644 0.002 -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 54.17790 54.17790 54.17790
Ewald 13271.83367-16021.55142 13265.91095 51.92726 55.77926 -93.93717
Hartree 14719.99118-13501.76844 14617.54242 1.43245 20.54913 -11.12495
E(xc) -533.86464 -534.81577 -532.93012 0.21861 0.09169 -0.20546
Local -29790.55797 27689.04136-29662.72728 -44.99878 -65.29896 89.19709
n-local 695.96142 692.72667 687.26054 1.30204 -0.03647 -4.72997
augment -87.38292 -83.23510 -86.17087 -0.60582 -0.45666 1.34189
Kinetic 1671.94394 1699.93639 1652.12223 -10.22849 -10.58654 19.82943
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.1025931 -5.4884189 -4.8142291 -0.9527311 0.0414459 0.3708549
in kB 3.2033309 -8.3616852 -7.3345472 -1.4514996 0.0631434 0.5650027
external PRESSURE = -4.1643005 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
-----------------------------------------------------------------------------------------------
-.110E+00 0.928E+02 0.335E+01 0.156E+00 -.930E+02 -.354E+01 -.482E-01 0.258E+00 0.190E+00 0.579E-03 -.112E-02 0.195E-03
-.626E+00 0.955E+01 -.226E+00 0.638E+00 -.955E+01 0.916E-01 -.896E-02 -.257E-01 0.170E+00 0.544E-03 -.206E-03 0.784E-04
0.337E+00 0.905E+02 -.338E+01 -.300E+00 -.910E+02 0.351E+01 -.392E-01 0.463E+00 -.176E+00 -.212E-03 -.159E-02 -.417E-03
0.101E+01 0.780E+01 0.189E+01 -.875E+00 -.784E+01 -.142E+01 -.171E+00 0.283E-01 -.487E+00 -.592E-03 -.288E-03 0.729E-04
0.235E+02 -.317E+03 0.353E+02 -.227E+02 0.319E+03 -.334E+02 -.760E+00 -.182E+01 -.190E+01 0.174E-02 0.437E-04 0.650E-03
-.136E+02 -.323E+03 -.403E+02 0.123E+02 0.325E+03 0.385E+02 0.128E+01 -.241E+01 0.173E+01 0.137E-02 0.347E-03 -.593E-03
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-.130E+01 -.763E+02 -.105E+01 0.129E+01 0.769E+02 0.796E+00 -.177E-01 -.606E+00 0.250E+00 0.349E-03 0.151E-02 0.866E-04
0.177E+01 0.188E+03 0.498E+02 -.182E+01 -.186E+03 -.515E+02 0.601E-01 -.134E+01 0.172E+01 0.234E-03 -.145E-02 0.611E-03
0.855E+00 -.834E+02 -.309E+01 -.111E+01 0.829E+02 0.256E+01 0.238E+00 0.472E+00 0.504E+00 -.383E-03 0.123E-02 -.394E-03
0.174E+01 0.187E+03 -.506E+02 -.184E+01 -.186E+03 0.524E+02 0.121E+00 -.135E+01 -.175E+01 -.682E-04 -.878E-03 -.290E-03
0.233E+00 0.946E+02 0.267E+01 -.252E+00 -.948E+02 -.291E+01 -.103E-01 0.695E-01 0.276E+00 -.639E-03 -.168E-02 -.473E-04
0.578E+00 0.135E+02 -.109E+01 -.553E+00 -.133E+02 0.719E+00 -.507E-01 -.126E+00 0.389E+00 -.375E-03 -.550E-03 0.408E-03
-.246E+00 0.922E+02 -.269E+01 0.224E+00 -.926E+02 0.296E+01 0.269E-02 0.367E+00 -.330E+00 0.107E-03 -.157E-02 -.621E-03
-.122E+01 0.112E+02 0.762E+00 0.102E+01 -.110E+02 -.582E+00 0.203E+00 -.176E+00 -.220E+00 0.575E-03 -.705E-04 0.180E-03
-.400E+02 -.251E+03 0.114E+02 0.428E+02 0.250E+03 -.115E+02 -.285E+01 0.164E+01 0.153E+00 0.737E-03 -.688E-03 -.126E-02
0.738E+01 -.123E+03 0.533E+02 -.770E+01 0.122E+03 -.537E+02 0.355E+00 0.135E+01 0.471E+00 -.370E-03 0.746E-03 0.112E-02
-.961E+00 -.168E+03 0.494E+01 0.131E+01 0.169E+03 -.429E+01 -.370E+00 -.477E+00 -.758E+00 0.356E-03 0.942E-03 -.484E-03
0.147E+01 -.689E+02 -.688E+00 -.143E+01 0.695E+02 0.488E+00 -.395E-01 -.514E+00 0.226E+00 0.128E-03 0.142E-02 0.690E-03
0.149E+01 0.188E+03 0.491E+02 -.159E+01 -.187E+03 -.508E+02 0.940E-01 -.131E+01 0.171E+01 -.109E-02 -.428E-04 -.242E-03
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0.183E+01 0.188E+03 -.501E+02 -.188E+01 -.187E+03 0.517E+02 0.394E-01 -.148E+01 -.164E+01 -.250E-03 -.164E-02 -.813E-03
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0.137E+02 -.629E+03 0.948E+01 -.177E+02 0.652E+03 -.397E+02 0.399E+01 -.226E+02 0.302E+02 0.237E-02 -.570E-02 -.188E-01
-.256E+02 0.616E+03 0.503E+02 0.490E+02 -.637E+03 -.567E+02 -.234E+02 0.210E+02 0.639E+01 -.927E-02 -.459E-02 -.670E-03
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-.262E+02 0.619E+03 0.504E+02 0.497E+02 -.640E+03 -.571E+02 -.235E+02 0.215E+02 0.667E+01 -.136E-01 -.597E-02 -.130E-02
-.256E+02 0.612E+03 -.495E+02 0.493E+02 -.633E+03 0.555E+02 -.237E+02 0.206E+02 -.607E+01 -.766E-02 -.220E-02 -.397E-02
-.170E+02 -.649E+03 0.769E+02 0.103E+02 0.661E+03 -.116E+03 0.670E+01 -.126E+02 0.388E+02 -.127E-01 -.944E-03 -.736E-02
0.645E+02 -.224E+03 -.375E+02 -.664E+02 0.221E+03 0.393E+02 0.175E+01 0.287E+01 -.179E+01 -.141E-02 -.236E-02 0.821E-03
0.423E+02 0.107E+03 -.304E+02 -.476E+02 -.108E+03 0.350E+02 0.535E+01 0.738E+00 -.463E+01 0.245E-03 -.295E-03 -.358E-03
0.419E+02 0.106E+03 0.298E+02 -.472E+02 -.107E+03 -.344E+02 0.532E+01 0.808E+00 0.460E+01 0.181E-03 -.223E-03 0.271E-03
0.423E+02 0.107E+03 -.308E+02 -.477E+02 -.108E+03 0.355E+02 0.537E+01 0.692E+00 -.468E+01 -.560E-03 -.246E-03 -.231E-04
0.428E+02 0.107E+03 0.301E+02 -.482E+02 -.108E+03 -.347E+02 0.539E+01 0.797E+00 0.462E+01 0.872E-03 -.178E-03 0.968E-03
0.320E+02 -.996E+02 -.754E+02 -.353E+02 0.997E+02 0.830E+02 0.330E+01 -.148E+00 -.750E+01 -.898E-03 -.252E-03 0.164E-02
-.649E+02 -.130E+03 -.424E+02 0.715E+02 0.133E+03 0.471E+02 -.652E+01 -.272E+01 -.452E+01 0.919E-03 0.511E-03 0.981E-03
0.544E+02 -.672E+02 -.562E+02 -.603E+02 0.679E+02 0.620E+02 0.573E+01 -.564E+00 -.567E+01 0.385E-03 -.332E-03 0.548E-03
-----------------------------------------------------------------------------------------------
0.896E+02 -.231E+02 -.577E+02 0.142E-13 -.512E-12 0.000E+00 -.896E+02 0.231E+02 0.577E+02 -.377E-01 -.380E-01 -.860E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.32549 6.25443 1.97895 -0.001669 0.018538 -0.002646
1.34731 8.21131 0.65305 0.002976 -0.025766 0.035589
3.23501 6.27954 3.38418 -0.002034 -0.008912 -0.047110
3.26747 8.23748 4.71285 -0.032022 -0.009928 -0.019039
1.26268 14.19987 1.56803 0.033093 -0.045965 -0.062139
2.38136 14.29268 4.04290 0.005158 -0.023016 -0.019177
1.37097 12.00619 0.69640 0.042449 -0.009718 0.069187
3.24326 12.15576 4.71763 -0.065732 -0.012729 -0.040445
1.35624 10.10670 2.05991 -0.021766 0.041234 -0.008581
1.30641 4.26778 0.65393 0.008748 -0.000075 0.030301
3.29583 10.18963 3.37133 -0.017581 0.016603 -0.031757
3.22143 4.28209 4.69411 0.018878 -0.002255 -0.028638
5.15401 6.24104 1.99258 -0.030592 -0.063358 0.035818
5.17221 8.17374 0.65662 -0.026601 0.014002 0.020541
7.07601 6.26000 3.37937 -0.018989 -0.019853 -0.056974
7.08363 8.19682 4.72281 0.002684 0.029974 -0.039794
0.07448 14.02721 3.55093 -0.067142 -0.004667 0.089143
5.19971 12.09080 0.61629 0.041711 0.017124 0.047988
7.15173 12.06117 4.71432 -0.018893 -0.000646 -0.099817
5.18467 10.12851 1.96094 0.001469 0.020674 0.026197
5.14108 4.25765 0.65469 -0.011621 0.015456 0.040366
7.07666 10.12601 3.36961 -0.022017 0.002367 -0.023068
7.05682 4.27124 4.68919 -0.008821 -0.024990 0.005753
5.32063 13.39935 1.67589 0.173754 -0.030445 -0.228352
6.67339 15.28404 3.87387 0.033306 0.103897 -0.039016
1.36399 2.95366 1.71913 0.035981 -0.003358 -0.005594
3.28334 2.99010 3.60231 0.024142 -0.010161 0.029998
5.19502 2.93179 1.70702 0.073624 0.031126 -0.032949
7.11260 2.96534 3.61366 0.022002 -0.009013 0.007939
3.67882 16.10582 1.75880 -0.068894 -0.068863 -0.171523
2.83736 15.21991 2.31765 -0.105068 -0.088497 0.084588
0.59659 2.88052 2.36317 0.009743 0.008029 0.019622
2.51477 2.90624 2.95950 0.000342 0.027981 0.005380
4.43025 2.86557 2.35339 -0.005853 0.025480 0.036317
6.34269 2.88412 2.97424 0.012160 0.006829 -0.016819
6.29531 15.27755 4.77236 0.025071 0.017229 0.044841
4.42395 16.40854 2.30557 0.114760 0.009467 0.194763
4.61552 13.44531 2.34841 -0.156756 0.056207 0.149105
-----------------------------------------------------------------------------------
total drift: 0.005937 0.000497 -0.012757
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -207.9874046909 eV
energy without entropy= -207.9894373332 energy(sigma->0) = -207.98808224
d Force = 0.1187442E-02[-0.103E-03, 0.248E-02] d Energy = 0.1175201E-02 0.122E-04
d Force = 0.6418670E+01[ 0.642E+01, 0.642E+01] d Ewald = 0.6418667E+01 0.301E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9896146E-03 (-0.1016661E+00)
number of electron 143.9999982 magnetization
augmentation part -0.5701680 magnetization
free energy = -0.207988396937E+03 energy without entropy= -0.207990433588E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 2) ---------------------------------------
eigenvalue-minimisations : 828
total energy-change (2. order) :-0.3310737E-02 (-0.3676396E-02)
number of electron 143.9999982 magnetization
augmentation part -0.5726245 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8248
0.8248
free energy = -0.207991707673E+03 energy without entropy= -0.207993744558E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 3) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) : 0.1624444E-03 (-0.6457006E-04)
number of electron 143.9999982 magnetization
augmentation part -0.5715537 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4049
1.1160 1.6939
free energy = -0.207991545229E+03 energy without entropy= -0.207993581905E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 4) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.3102642E-04 (-0.7516776E-04)
number of electron 143.9999982 magnetization
augmentation part -0.5713511 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2215
1.9218 1.0203 0.7223
free energy = -0.207991514203E+03 energy without entropy= -0.207993550903E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 5) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.8586869E-05 (-0.2005700E-04)
number of electron 143.9999982 magnetization
augmentation part -0.5714429 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3010
2.3104 0.8940 0.9999 0.9999
free energy = -0.207991522789E+03 energy without entropy= -0.207993559357E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 6) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.1653194E-05 (-0.9185192E-05)
number of electron 143.9999982 magnetization
augmentation part -0.5714429 magnetization
free energy = -0.207991521136E+03 energy without entropy= -0.207993557588E+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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6 -88.4196 7 -88.5462 8 -88.6175 9 -88.5486 10 -89.0187
11 -88.6772 12 -89.0210 13 -88.6173 14 -88.6166 15 -88.6237
16 -88.6365 17 -89.0940 18 -89.1224 19 -88.5077 20 -88.5699
21 -89.0274 22 -88.6281 23 -89.0236 24 -76.0232 25 -75.9504
26 -75.8696 27 -75.8605 28 -75.8516 29 -75.8784 30 -76.8906
31 -32.9462 32 -39.2000 33 -39.1728 34 -39.1799 35 -39.2127
36 -40.0963 37 -40.6221 38 -40.0907
E-fermi : 0.5640 XC(G=0): -5.5921 alpha+bet : -6.0334
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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8 -10.8786 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
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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
19.049 26.580 0.001 0.001 -0.000 0.001 0.001 -0.000
26.580 37.094 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 54.17790 54.17790 54.17790
Ewald 13276.08016-16027.35464 13272.83643 50.93123 56.53459 -93.38927
Hartree 14725.64243-13508.27651 14623.63188 1.08214 20.64763 -11.38217
E(xc) -533.83786 -534.79760 -532.90176 0.21384 0.09238 -0.20250
Local -29801.02302 27701.47397-29675.68224 -43.85187 -66.07445 89.16977
n-local 696.01325 693.01127 687.42559 1.31187 -0.01755 -4.74038
augment -87.37398 -83.26870 -86.19327 -0.59953 -0.46315 1.33397
Kinetic 1672.07912 1699.68097 1651.80808 -10.03244 -10.60723 19.68073
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.7580049 -5.3533479 -4.8973893 -0.9447494 0.1122155 0.4701361
in kB 2.6783458 -8.1559026 -7.4612430 -1.4393393 0.1709619 0.7162591
external PRESSURE = -4.3129333 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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-.256E+02 0.613E+03 -.494E+02 0.492E+02 -.633E+03 0.554E+02 -.236E+02 0.207E+02 -.606E+01 0.826E-02 0.342E-02 0.489E-02
-.171E+02 -.649E+03 0.765E+02 0.104E+02 0.661E+03 -.115E+03 0.657E+01 -.125E+02 0.388E+02 0.355E-02 -.907E-02 -.109E-02
0.643E+02 -.224E+03 -.372E+02 -.661E+02 0.222E+03 0.390E+02 0.178E+01 0.290E+01 -.181E+01 -.260E-02 -.346E-02 0.745E-03
0.422E+02 0.107E+03 -.302E+02 -.476E+02 -.108E+03 0.349E+02 0.534E+01 0.734E+00 -.462E+01 -.293E-03 0.525E-03 0.321E-03
0.417E+02 0.106E+03 0.297E+02 -.470E+02 -.107E+03 -.343E+02 0.530E+01 0.801E+00 0.458E+01 -.538E-03 0.457E-03 -.446E-03
0.421E+02 0.107E+03 -.304E+02 -.473E+02 -.108E+03 0.350E+02 0.531E+01 0.690E+00 -.462E+01 0.322E-03 0.589E-03 0.113E-03
0.427E+02 0.107E+03 0.300E+02 -.480E+02 -.107E+03 -.346E+02 0.536E+01 0.777E+00 0.460E+01 -.735E-03 0.459E-03 -.918E-03
0.316E+02 -.997E+02 -.755E+02 -.349E+02 0.999E+02 0.831E+02 0.326E+01 -.158E+00 -.751E+01 0.878E-03 -.636E-03 -.779E-03
-.646E+02 -.130E+03 -.425E+02 0.711E+02 0.132E+03 0.471E+02 -.647E+01 -.268E+01 -.451E+01 0.127E-02 -.293E-03 0.616E-03
0.538E+02 -.675E+02 -.562E+02 -.595E+02 0.682E+02 0.619E+02 0.563E+01 -.584E+00 -.563E+01 -.236E-02 -.820E-03 0.104E-02
-----------------------------------------------------------------------------------------------
0.897E+02 -.232E+02 -.577E+02 -.213E-13 0.568E-13 -.142E-13 -.897E+02 0.232E+02 0.577E+02 0.509E-01 0.104E-02 -.199E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.32548 6.25541 1.97928 0.002250 0.007047 -0.003640
1.34680 8.21044 0.65195 0.000880 -0.015498 0.037240
3.23586 6.27988 3.38396 -0.007680 -0.013607 -0.043736
3.26718 8.23804 4.71239 -0.036144 -0.010892 -0.023876
1.25894 14.19923 1.56511 0.024863 -0.043162 -0.041106
2.37473 14.29105 4.04249 0.018594 -0.032718 -0.003692
1.37061 12.00500 0.69701 0.028116 -0.011873 0.057051
3.24092 12.15592 4.71597 -0.053231 -0.016777 -0.032127
1.35394 10.10507 2.05986 -0.016070 0.039143 -0.008530
1.30745 4.26779 0.65486 0.018477 0.018786 0.007914
3.29463 10.18993 3.37028 -0.025436 0.013733 -0.030554
3.22310 4.28190 4.69448 0.020865 0.021679 -0.011827
5.15470 6.24250 1.99300 -0.032689 -0.065093 0.028165
5.17113 8.17491 0.65621 -0.023966 0.007397 0.024914
7.07613 6.26029 3.37976 -0.016459 -0.023583 -0.059200
7.08227 8.19672 4.72261 0.008518 0.024775 -0.032521
0.06959 14.02209 3.55042 -0.071908 0.064393 0.066691
5.19805 12.09073 0.61613 0.037199 -0.023493 -0.021252
7.15035 12.05850 4.71374 -0.029127 -0.018935 -0.079088
5.18305 10.12913 1.96019 0.000490 0.021216 0.032506
5.14314 4.25873 0.65566 -0.015509 0.032996 0.014718
7.07438 10.12443 3.36967 -0.017557 0.008998 -0.039004
7.05842 4.27078 4.68870 -0.008778 -0.008943 0.028304
5.32175 13.40204 1.66663 0.077193 0.030121 -0.056274
6.67445 15.28544 3.87748 0.052904 0.053545 -0.052512
1.36712 2.95414 1.71962 0.006671 -0.018412 0.021890
3.28540 2.99060 3.60301 0.001378 -0.030170 -0.012179
5.19875 2.93375 1.70747 -0.017924 0.008141 0.050900
7.11516 2.96486 3.61442 -0.010144 -0.021186 -0.029372
3.67899 16.10246 1.75998 -0.064603 -0.109067 -0.065518
2.83285 15.21682 2.31943 -0.022038 -0.002538 0.028436
0.59848 2.88129 2.36338 0.030792 0.004509 0.008328
2.51623 2.90721 2.95919 0.024915 0.029580 0.024700
4.43113 2.86688 2.35487 0.069824 0.031989 -0.021044
6.34444 2.88597 2.97385 0.040401 0.003447 0.000917
6.30066 15.28005 4.77773 0.021351 0.016303 0.049131
4.42477 16.40432 2.31020 0.032668 -0.024448 0.139876
4.61766 13.45119 2.34461 -0.049085 0.052595 0.045371
-----------------------------------------------------------------------------------
total drift: 0.004504 -0.018290 -0.004838
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -207.9915211362 eV
energy without entropy= -207.9935575880 energy(sigma->0) = -207.99219995
d Force = 0.4110749E-02[ 0.274E-02, 0.548E-02] d Energy = 0.4116445E-02-0.570E-05
d Force =-0.5368785E+01[-0.537E+01,-0.537E+01] d Ewald =-0.5368781E+01-0.425E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.004116 1 .order -0.004111 -0.005484 -0.002738
(g-gl).g = 0.157E-01 g.g = 0.173E-01 gl.gl = 0.183E-01
g(Force) = 0.173E-01 g(Stress)= 0.000E+00 ortho = 0.379E-03
gamma = 0.85834
trial = 0.31034
opt step = 0.61978 (harmonic = 0.61978) maximal distance =0.01174635
next E = -207.992880 (d E = -0.00548)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1696726E-02 (-0.1012968E+00)
number of electron 143.9999985 magnetization
augmentation part -0.5727521 magnetization
free energy = -0.207989826064E+03 energy without entropy= -0.207991866981E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 2) ---------------------------------------
eigenvalue-minimisations : 828
total energy-change (2. order) :-0.3348134E-02 (-0.3696842E-02)
number of electron 143.9999985 magnetization
augmentation part -0.5752881 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8343
0.8343
free energy = -0.207993174198E+03 energy without entropy= -0.207995215439E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 3) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) : 0.1572129E-03 (-0.6195367E-04)
number of electron 143.9999985 magnetization
augmentation part -0.5742420 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4372
1.0855 1.7890
free energy = -0.207993016985E+03 energy without entropy= -0.207995058012E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 4) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.2017211E-04 (-0.7391337E-04)
number of electron 143.9999985 magnetization
augmentation part -0.5740150 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2259
1.9268 1.0138 0.7370
free energy = -0.207992996813E+03 energy without entropy= -0.207995037831E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 5) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.6652110E-05 (-0.1859991E-04)
number of electron 143.9999985 magnetization
augmentation part -0.5741047 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3210
2.3301 0.8840 1.0349 1.0349
free energy = -0.207993003465E+03 energy without entropy= -0.207995044369E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 6) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.1940480E-05 (-0.8855337E-05)
number of electron 143.9999985 magnetization
augmentation part -0.5741047 magnetization
free energy = -0.207993005406E+03 energy without entropy= -0.207995046192E+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 -88.6268 2 -88.6607 3 -88.6336 4 -88.6723 5 -88.3882
6 -88.4202 7 -88.5473 8 -88.6164 9 -88.5492 10 -89.0195
11 -88.6775 12 -89.0217 13 -88.6182 14 -88.6185 15 -88.6249
16 -88.6376 17 -89.0957 18 -89.1206 19 -88.5071 20 -88.5713
21 -89.0268 22 -88.6285 23 -89.0239 24 -76.0345 25 -75.9432
26 -75.8775 27 -75.8674 28 -75.8562 29 -75.8829 30 -76.8720
31 -32.9428 32 -39.1991 33 -39.1672 34 -39.1556 35 -39.2038
36 -40.0879 37 -40.5805 38 -40.0637
E-fermi : 0.5629 XC(G=0): -5.5883 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3279 2.00000
2 -20.5894 2.00000
3 -20.3227 2.00000
4 -20.1996 2.00000
5 -20.0630 2.00000
6 -20.0588 2.00000
7 -19.5680 2.00000
8 -11.2552 2.00000
9 -10.7776 2.00000
10 -10.2819 2.00000
11 -9.7097 2.00000
12 -9.3702 2.00000
13 -9.2398 2.00000
14 -9.1918 2.00000
15 -8.9586 2.00000
16 -8.8368 2.00000
17 -8.7027 2.00000
18 -8.4735 2.00000
19 -8.1738 2.00000
20 -8.0357 2.00000
21 -8.0190 2.00000
22 -7.8199 2.00000
23 -7.5242 2.00000
24 -7.1792 2.00000
25 -7.0300 2.00000
26 -6.7631 2.00000
27 -6.4903 2.00000
28 -6.2922 2.00000
29 -6.2340 2.00000
30 -5.8870 2.00000
31 -5.6424 2.00000
32 -5.5860 2.00000
33 -5.3310 2.00000
34 -5.2312 2.00000
35 -5.0559 2.00000
36 -4.6631 2.00000
37 -4.6071 2.00000
38 -4.4677 2.00000
39 -4.4084 2.00000
40 -4.0188 2.00000
41 -3.9058 2.00000
42 -3.8917 2.00000
43 -3.8306 2.00000
44 -3.7047 2.00000
45 -3.6138 2.00000
46 -3.5784 2.00000
47 -3.4838 2.00000
48 -3.4672 2.00000
49 -3.3764 2.00000
50 -3.1778 2.00000
51 -2.9782 2.00000
52 -2.9587 2.00000
53 -2.8599 2.00000
54 -2.6153 2.00000
55 -2.4733 2.00000
56 -2.4202 2.00000
57 -2.2251 2.00000
58 -2.1075 2.00000
59 -2.0343 2.00000
60 -1.9058 2.00000
61 -1.6365 2.00000
62 -1.5443 2.00000
63 -1.4454 2.00000
64 -1.3824 2.00000
65 -1.2038 2.00000
66 -1.1293 2.00000
67 -0.8484 2.00000
68 -0.5435 2.00000
69 -0.4570 2.00000
70 -0.2797 2.00000
71 0.0415 2.00142
72 0.3952 1.99840
73 1.4020 -0.00000
74 1.4651 -0.00000
75 1.6186 -0.00000
76 1.6512 -0.00000
77 1.8444 -0.00000
78 1.8738 -0.00000
79 2.0004 -0.00000
80 2.0756 -0.00000
81 2.2170 -0.00000
82 2.4412 -0.00000
83 2.6792 -0.00000
84 2.8449 -0.00000
85 3.0037 -0.00000
86 3.2309 -0.00000
87 3.2901 -0.00000
88 3.3587 -0.00000
89 3.3757 -0.00000
90 3.4437 -0.00000
91 3.6167 -0.00000
92 3.6690 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.3277 2.00000
2 -20.4444 2.00000
3 -20.4201 2.00000
4 -20.3224 2.00000
5 -20.1997 2.00000
6 -19.7175 2.00000
7 -19.6961 2.00000
8 -10.8804 2.00000
9 -10.6749 2.00000
10 -10.4919 2.00000
11 -10.0350 2.00000
12 -9.8949 2.00000
13 -9.5008 2.00000
14 -9.3307 2.00000
15 -9.0197 2.00000
16 -8.6406 2.00000
17 -8.3969 2.00000
18 -8.2804 2.00000
19 -8.2472 2.00000
20 -8.0692 2.00000
21 -7.7865 2.00000
22 -7.4109 2.00000
23 -7.3572 2.00000
24 -7.2159 2.00000
25 -7.0921 2.00000
26 -6.6880 2.00000
27 -6.4021 2.00000
28 -6.3876 2.00000
29 -6.3423 2.00000
30 -5.9835 2.00000
31 -5.7792 2.00000
32 -5.4783 2.00000
33 -5.2501 2.00000
34 -5.0543 2.00000
35 -4.7084 2.00000
36 -4.5827 2.00000
37 -4.2764 2.00000
38 -4.2699 2.00000
39 -4.2143 2.00000
40 -4.0741 2.00000
41 -4.0101 2.00000
42 -3.8502 2.00000
43 -3.8078 2.00000
44 -3.7660 2.00000
45 -3.6569 2.00000
46 -3.6135 2.00000
47 -3.5205 2.00000
48 -3.4271 2.00000
49 -3.2523 2.00000
50 -3.2438 2.00000
51 -2.9684 2.00000
52 -2.8561 2.00000
53 -2.7805 2.00000
54 -2.7079 2.00000
55 -2.6006 2.00000
56 -2.5719 2.00000
57 -2.3618 2.00000
58 -2.1964 2.00000
59 -2.0418 2.00000
60 -2.0302 2.00000
61 -2.0082 2.00000
62 -1.8877 2.00000
63 -1.7548 2.00000
64 -1.5676 2.00000
65 -1.4056 2.00000
66 -1.1848 2.00000
67 -1.1751 2.00000
68 -1.1066 2.00000
69 -1.0563 2.00000
70 -0.7137 2.00000
71 -0.4849 2.00000
72 -0.3681 2.00000
73 1.4449 -0.00000
74 1.5157 -0.00000
75 1.6852 -0.00000
76 1.8325 -0.00000
77 2.1127 -0.00000
78 2.2663 -0.00000
79 2.3984 -0.00000
80 2.8183 -0.00000
81 2.9380 -0.00000
82 3.0550 -0.00000
83 3.2484 -0.00000
84 3.3517 -0.00000
85 3.4650 -0.00000
86 3.5054 -0.00000
87 3.6521 -0.00000
88 3.6842 -0.00000
89 3.8507 -0.00000
90 3.8889 -0.00000
91 3.9689 -0.00000
92 4.2407 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.3275 2.00000
2 -20.5578 2.00000
3 -20.3145 2.00000
4 -20.2058 2.00000
5 -20.0611 2.00000
6 -20.0569 2.00000
7 -19.6114 2.00000
8 -10.7998 2.00000
9 -10.4075 2.00000
10 -10.0108 2.00000
11 -9.6748 2.00000
12 -9.4020 2.00000
13 -9.3062 2.00000
14 -9.2006 2.00000
15 -9.1368 2.00000
16 -9.1095 2.00000
17 -8.8991 2.00000
18 -8.7978 2.00000
19 -8.4697 2.00000
20 -8.2516 2.00000
21 -8.2269 2.00000
22 -7.9004 2.00000
23 -7.6146 2.00000
24 -7.2197 2.00000
25 -7.0920 2.00000
26 -6.9144 2.00000
27 -6.4748 2.00000
28 -6.3330 2.00000
29 -6.1138 2.00000
30 -5.7732 2.00000
31 -5.7413 2.00000
32 -5.6987 2.00000
33 -5.6218 2.00000
34 -5.3791 2.00000
35 -4.9655 2.00000
36 -4.8729 2.00000
37 -4.6728 2.00000
38 -4.5438 2.00000
39 -4.4500 2.00000
40 -4.4289 2.00000
41 -4.3620 2.00000
42 -4.1438 2.00000
43 -3.9493 2.00000
44 -3.7425 2.00000
45 -3.6934 2.00000
46 -3.5406 2.00000
47 -3.4081 2.00000
48 -3.3710 2.00000
49 -3.2645 2.00000
50 -3.0770 2.00000
51 -2.7687 2.00000
52 -2.6716 2.00000
53 -2.6216 2.00000
54 -2.4656 2.00000
55 -2.2747 2.00000
56 -2.0543 2.00000
57 -1.8734 2.00000
58 -1.7431 2.00000
59 -1.6398 2.00000
60 -1.6022 2.00000
61 -1.5460 2.00000
62 -1.2735 2.00000
63 -1.1945 2.00000
64 -1.0694 2.00000
65 -0.9434 2.00000
66 -0.7680 2.00000
67 -0.6716 2.00000
68 -0.6122 2.00000
69 -0.5783 2.00000
70 -0.3620 2.00000
71 -0.2023 2.00000
72 -0.1088 2.00002
73 1.5657 -0.00000
74 1.6368 -0.00000
75 2.0951 -0.00000
76 2.2079 -0.00000
77 2.3360 -0.00000
78 2.4040 -0.00000
79 2.4571 -0.00000
80 2.5214 -0.00000
81 2.6143 -0.00000
82 2.7373 -0.00000
83 2.7943 -0.00000
84 3.0062 -0.00000
85 3.2333 -0.00000
86 3.3333 -0.00000
87 3.4069 -0.00000
88 3.4693 -0.00000
89 3.5620 -0.00000
90 3.8113 -0.00000
91 3.9093 -0.00000
92 3.9511 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.3272 2.00000
2 -20.4204 2.00000
3 -20.3957 2.00000
4 -20.3140 2.00000
5 -20.2057 2.00000
6 -19.7454 2.00000
7 -19.7240 2.00000
8 -10.4706 2.00000
9 -10.2496 2.00000
10 -10.1276 2.00000
11 -9.7612 2.00000
12 -9.7096 2.00000
13 -9.4416 2.00000
14 -9.3278 2.00000
15 -9.1329 2.00000
16 -8.9613 2.00000
17 -8.9122 2.00000
18 -8.8864 2.00000
19 -8.8225 2.00000
20 -8.3340 2.00000
21 -8.3215 2.00000
22 -8.1345 2.00000
23 -7.6298 2.00000
24 -7.1419 2.00000
25 -7.1201 2.00000
26 -6.5897 2.00000
27 -6.3095 2.00000
28 -5.9372 2.00000
29 -5.7118 2.00000
30 -5.6249 2.00000
31 -5.4538 2.00000
32 -5.3315 2.00000
33 -5.3052 2.00000
34 -5.0937 2.00000
35 -4.9147 2.00000
36 -4.7397 2.00000
37 -4.5602 2.00000
38 -4.4820 2.00000
39 -4.3169 2.00000
40 -4.2473 2.00000
41 -4.0569 2.00000
42 -4.0346 2.00000
43 -4.0125 2.00000
44 -3.9607 2.00000
45 -3.7877 2.00000
46 -3.7006 2.00000
47 -3.3985 2.00000
48 -3.3136 2.00000
49 -3.2817 2.00000
50 -3.1388 2.00000
51 -3.0861 2.00000
52 -3.0130 2.00000
53 -2.8831 2.00000
54 -2.7101 2.00000
55 -2.6716 2.00000
56 -2.5090 2.00000
57 -2.3160 2.00000
58 -2.1416 2.00000
59 -2.0499 2.00000
60 -1.9290 2.00000
61 -1.7253 2.00000
62 -1.5027 2.00000
63 -1.4519 2.00000
64 -1.3671 2.00000
65 -1.2496 2.00000
66 -1.0310 2.00000
67 -0.9505 2.00000
68 -0.8449 2.00000
69 -0.6105 2.00000
70 -0.4932 2.00000
71 -0.3516 2.00000
72 -0.0722 2.00007
73 1.7547 -0.00000
74 2.0767 -0.00000
75 2.4505 -0.00000
76 2.5400 -0.00000
77 2.5861 -0.00000
78 2.7458 -0.00000
79 2.7974 -0.00000
80 2.9245 -0.00000
81 3.0394 -0.00000
82 3.1031 -0.00000
83 3.3208 -0.00000
84 3.4553 -0.00000
85 3.5457 -0.00000
86 3.6331 -0.00000
87 3.8060 -0.00000
88 3.9206 -0.00000
89 4.0224 -0.00000
90 4.1077 -0.00000
91 4.1415 -0.00000
92 4.2677 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.049 26.581 0.001 0.001 -0.000 0.001 0.001 -0.000
26.581 37.094 0.001 0.001 -0.000 0.002 0.002 -0.000
0.001 0.001 4.274 -0.000 -0.000 7.969 -0.001 -0.000
0.001 0.001 -0.000 4.274 -0.000 -0.001 7.969 -0.000
-0.000 -0.000 -0.000 -0.000 4.274 -0.000 -0.000 7.969
0.001 0.002 7.969 -0.001 -0.000 14.868 -0.001 -0.000
0.001 0.002 -0.001 7.969 -0.000 -0.001 14.868 -0.000
-0.000 -0.000 -0.000 -0.000 7.969 -0.000 -0.000 14.868
total augmentation occupancy for first ion, spin component: 1
5.549 -2.074 0.019 0.046 -0.004 -0.006 -0.014 0.001
-2.074 0.889 -0.021 -0.040 0.004 0.005 0.010 -0.001
0.019 -0.021 2.965 0.005 0.016 -0.664 0.000 -0.006
0.046 -0.040 0.005 2.897 -0.002 0.001 -0.650 0.001
-0.004 0.004 0.016 -0.002 2.905 -0.006 0.001 -0.644
-0.006 0.005 -0.664 0.001 -0.006 0.157 -0.001 0.002
-0.014 0.010 0.000 -0.650 0.001 -0.001 0.154 -0.000
0.001 -0.001 -0.006 0.001 -0.644 0.002 -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 54.17790 54.17790 54.17790
Ewald 13280.32170-16033.13193 13279.72034 49.95826 57.26379 -92.83634
Hartree 14731.35866-13514.86205 14629.79135 0.73582 20.74262 -11.63966
E(xc) -533.81023 -534.77931 -532.87315 0.20921 0.09288 -0.19992
Local -29811.54740 27713.95637-29688.67412 -42.72387 -66.82695 89.13668
n-local 696.08793 693.30754 687.59252 1.33110 -0.00118 -4.75069
augment -87.36622 -83.30402 -86.21794 -0.59347 -0.46903 1.32572
Kinetic 1672.21081 1699.42057 1651.48905 -9.83964 -10.62787 19.52889
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.4331532 -5.2149266 -4.9940428 -0.9226001 0.1742664 0.5646895
in kB 2.1834296 -7.9450157 -7.6084960 -1.4055946 0.2654974 0.8603126
external PRESSURE = -4.4566940 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
-----------------------------------------------------------------------------------------------
-.155E+00 0.929E+02 0.331E+01 0.203E+00 -.931E+02 -.351E+01 -.405E-01 0.234E+00 0.198E+00 -.328E-03 0.102E-02 -.273E-03
-.675E+00 0.970E+01 -.117E+00 0.688E+00 -.969E+01 0.469E-02 -.155E-01 -.143E-01 0.150E+00 -.210E-03 0.326E-03 0.180E-03
0.425E+00 0.907E+02 -.342E+01 -.378E+00 -.912E+02 0.355E+01 -.579E-01 0.445E+00 -.172E+00 0.341E-03 0.124E-02 0.723E-04
0.108E+01 0.777E+01 0.190E+01 -.935E+00 -.782E+01 -.144E+01 -.184E+00 0.298E-01 -.488E+00 0.367E-03 0.487E-03 -.755E-04
0.233E+02 -.318E+03 0.350E+02 -.224E+02 0.319E+03 -.331E+02 -.830E+00 -.179E+01 -.186E+01 -.981E-03 -.346E-02 -.727E-03
-.139E+02 -.323E+03 -.402E+02 0.127E+02 0.325E+03 0.384E+02 0.132E+01 -.242E+01 0.182E+01 -.182E-02 -.400E-02 0.482E-03
-.277E+01 -.169E+03 -.908E+01 0.289E+01 0.169E+03 0.806E+01 -.980E-01 0.133E+00 0.106E+01 -.366E-03 -.209E-02 -.626E-03
-.234E+01 -.185E+03 0.136E+02 0.220E+01 0.184E+03 -.115E+02 0.967E-01 0.494E+00 -.207E+01 -.242E-03 -.341E-02 0.421E-03
-.133E+01 -.762E+02 -.109E+01 0.133E+01 0.768E+02 0.827E+00 -.146E-01 -.602E+00 0.256E+00 -.142E-03 -.851E-03 0.519E-04
0.191E+01 0.188E+03 0.499E+02 -.194E+01 -.186E+03 -.516E+02 0.686E-01 -.129E+01 0.168E+01 -.139E-03 0.194E-02 -.646E-03
0.853E+00 -.836E+02 -.304E+01 -.111E+01 0.831E+02 0.251E+01 0.216E+00 0.455E+00 0.501E+00 0.184E-03 -.716E-03 0.244E-03
0.178E+01 0.188E+03 -.509E+02 -.188E+01 -.186E+03 0.526E+02 0.115E+00 -.129E+01 -.171E+01 0.216E-03 0.162E-02 0.703E-03
0.267E+00 0.946E+02 0.275E+01 -.291E+00 -.947E+02 -.298E+01 -.115E-01 0.821E-01 0.252E+00 0.342E-03 0.850E-03 0.210E-03
0.628E+00 0.135E+02 -.113E+01 -.607E+00 -.133E+02 0.750E+00 -.410E-01 -.143E+00 0.408E+00 0.881E-04 0.944E-03 -.107E-03
-.310E+00 0.924E+02 -.273E+01 0.282E+00 -.928E+02 0.300E+01 0.149E-01 0.345E+00 -.330E+00 -.248E-03 0.119E-02 0.138E-03
-.127E+01 0.113E+02 0.635E+00 0.106E+01 -.111E+02 -.470E+00 0.217E+00 -.189E+00 -.191E+00 -.420E-03 0.596E-03 -.409E-03
-.388E+02 -.251E+03 0.122E+02 0.416E+02 0.249E+03 -.122E+02 -.294E+01 0.178E+01 0.256E-01 0.623E-03 -.329E-02 0.161E-02
0.809E+01 -.122E+03 0.532E+02 -.836E+01 0.121E+03 -.536E+02 0.302E+00 0.115E+01 0.286E+00 0.683E-03 -.405E-02 -.278E-02
-.996E+00 -.168E+03 0.498E+01 0.130E+01 0.168E+03 -.433E+01 -.337E+00 -.512E+00 -.716E+00 -.329E-03 -.225E-02 0.150E-03
0.154E+01 -.693E+02 -.778E+00 -.150E+01 0.698E+02 0.582E+00 -.342E-01 -.515E+00 0.237E+00 0.924E-05 -.121E-02 -.505E-03
0.172E+01 0.188E+03 0.494E+02 -.181E+01 -.187E+03 -.510E+02 0.750E-01 -.124E+01 0.164E+01 0.107E-02 0.680E-03 0.359E-03
-.535E+00 -.765E+02 -.139E+01 0.816E+00 0.763E+02 0.121E+01 -.292E+00 0.233E+00 0.127E+00 -.399E-03 -.694E-03 0.605E-03
0.188E+01 0.188E+03 -.502E+02 -.193E+01 -.187E+03 0.519E+02 0.413E-01 -.142E+01 -.160E+01 0.451E-04 0.194E-02 0.112E-02
-.372E+02 -.430E+03 0.419E+01 0.665E+02 0.452E+03 -.118E+02 -.293E+02 -.215E+02 0.771E+01 0.647E-02 -.364E-02 -.390E-01
0.139E+02 -.629E+03 0.992E+01 -.177E+02 0.652E+03 -.401E+02 0.393E+01 -.227E+02 0.301E+02 0.258E-02 0.256E-02 0.148E-01
-.256E+02 0.616E+03 0.501E+02 0.491E+02 -.637E+03 -.564E+02 -.235E+02 0.211E+02 0.633E+01 0.944E-02 0.595E-02 -.102E-02
-.259E+02 0.608E+03 -.493E+02 0.493E+02 -.628E+03 0.550E+02 -.234E+02 0.202E+02 -.572E+01 0.635E-02 0.543E-02 0.504E-02
-.257E+02 0.619E+03 0.498E+02 0.489E+02 -.640E+03 -.562E+02 -.234E+02 0.215E+02 0.649E+01 0.156E-01 0.964E-02 -.298E-02
-.255E+02 0.613E+03 -.493E+02 0.491E+02 -.634E+03 0.553E+02 -.236E+02 0.208E+02 -.604E+01 0.733E-02 0.362E-02 0.442E-02
-.171E+02 -.649E+03 0.761E+02 0.106E+02 0.661E+03 -.115E+03 0.645E+01 -.125E+02 0.388E+02 0.246E-02 -.100E-01 -.224E-02
0.640E+02 -.225E+03 -.369E+02 -.658E+02 0.222E+03 0.387E+02 0.181E+01 0.293E+01 -.183E+01 -.192E-02 -.313E-02 0.171E-03
0.422E+02 0.107E+03 -.301E+02 -.475E+02 -.108E+03 0.347E+02 0.533E+01 0.729E+00 -.460E+01 -.429E-03 0.529E-03 0.394E-03
0.415E+02 0.106E+03 0.296E+02 -.468E+02 -.107E+03 -.341E+02 0.527E+01 0.794E+00 0.456E+01 -.551E-03 0.456E-03 -.461E-03
0.418E+02 0.107E+03 -.301E+02 -.470E+02 -.108E+03 0.346E+02 0.525E+01 0.687E+00 -.456E+01 0.345E-03 0.586E-03 0.472E-04
0.425E+02 0.106E+03 0.299E+02 -.478E+02 -.107E+03 -.344E+02 0.533E+01 0.757E+00 0.458E+01 -.894E-03 0.475E-03 -.102E-02
0.313E+02 -.999E+02 -.756E+02 -.345E+02 0.100E+03 0.832E+02 0.323E+01 -.168E+00 -.753E+01 0.943E-03 -.772E-03 -.107E-02
-.642E+02 -.130E+03 -.425E+02 0.706E+02 0.132E+03 0.471E+02 -.641E+01 -.265E+01 -.449E+01 0.657E-03 -.767E-03 0.192E-03
0.533E+02 -.678E+02 -.562E+02 -.588E+02 0.685E+02 0.618E+02 0.554E+01 -.603E+00 -.559E+01 -.271E-02 -.782E-03 0.143E-02
-----------------------------------------------------------------------------------------------
0.898E+02 -.233E+02 -.577E+02 0.142E-13 0.568E-13 0.142E-13 -.898E+02 0.233E+02 0.577E+02 0.440E-01 -.305E-02 -.211E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.32547 6.25640 1.97962 0.006161 -0.004752 -0.004527
1.34629 8.20957 0.65085 -0.002921 -0.008182 0.037397
3.23671 6.28021 3.38374 -0.010507 -0.016489 -0.040073
3.26689 8.23861 4.71194 -0.040135 -0.012765 -0.028946
1.25522 14.19859 1.56220 0.018633 -0.042011 -0.019599
2.36813 14.28943 4.04208 0.030778 -0.041055 0.012091
1.37026 12.00381 0.69763 0.014822 -0.014125 0.043601
3.23859 12.15607 4.71432 -0.045847 -0.023537 -0.020380
1.35165 10.10345 2.05981 -0.010021 0.041046 -0.009223
1.30849 4.26781 0.65579 0.030241 0.038801 -0.011273
3.29344 10.19022 3.36924 -0.037345 0.010635 -0.027704
3.22477 4.28171 4.69484 0.016650 0.044241 0.005512
5.15539 6.24394 1.99343 -0.035626 -0.066233 0.022763
5.17005 8.17608 0.65579 -0.019287 -0.000969 0.028512
7.07625 6.26059 3.38014 -0.013083 -0.025951 -0.061591
7.08091 8.19663 4.72240 0.014123 0.018301 -0.026309
0.06472 14.01698 3.54990 -0.076416 0.126501 0.045804
5.19639 12.09065 0.61597 0.033126 -0.066265 -0.088216
7.14897 12.05584 4.71316 -0.035210 -0.034180 -0.059672
5.18145 10.12975 1.95944 -0.001126 0.021294 0.041487
5.14520 4.25980 0.65662 -0.016166 0.048872 -0.010056
7.07211 10.12285 3.36973 -0.011052 0.015242 -0.052866
7.06002 4.27033 4.68820 -0.006773 0.008288 0.051987
5.32286 13.40472 1.65740 -0.025553 0.087532 0.105649
6.67550 15.28683 3.88108 0.069666 0.011492 -0.070493
1.37024 2.95462 1.72011 -0.020717 -0.029266 0.050439
3.28745 2.99110 3.60371 -0.020894 -0.047645 -0.052537
5.20247 2.93570 1.70792 -0.097045 -0.015262 0.131344
7.11771 2.96438 3.61517 -0.042704 -0.029429 -0.065912
3.67915 16.09912 1.76115 -0.061577 -0.147686 0.031449
2.82835 15.21375 2.32121 0.057387 0.078998 -0.024344
0.60036 2.88205 2.36358 0.051865 0.000614 -0.002705
2.51767 2.90818 2.95887 0.049048 0.030840 0.043901
4.43202 2.86818 2.35634 0.142876 0.037803 -0.075270
6.34618 2.88781 2.97347 0.068540 -0.000493 0.018784
6.30599 15.28255 4.78308 0.018604 0.015455 0.052331
4.42558 16.40012 2.31481 -0.047375 -0.057617 0.086257
4.61979 13.45705 2.34083 0.054856 0.047957 -0.057611
-----------------------------------------------------------------------------------
total drift: 0.003068 -0.025224 -0.004175
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -207.9930054058 eV
energy without entropy= -207.9950461922 energy(sigma->0) = -207.99368567
d Force = 0.1437012E-02[ 0.144E-03, 0.273E-02] d Energy = 0.1484270E-02-0.473E-04
d Force =-0.5348149E+01[-0.535E+01,-0.535E+01] d Ewald =-0.5348145E+01-0.383E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1077621E-02 (-0.8322770E-01)
number of electron 143.9999989 magnetization
augmentation part -0.5738100 magnetization
free energy = -0.207994081086E+03 energy without entropy= -0.207996127974E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 2) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.2647155E-02 (-0.2889143E-02)
number of electron 143.9999989 magnetization
augmentation part -0.5741998 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8586
0.8586
free energy = -0.207996728241E+03 energy without entropy= -0.207998776454E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 3) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) : 0.6870473E-04 (-0.5441742E-04)
number of electron 143.9999989 magnetization
augmentation part -0.5743177 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3941
1.0800 1.7082
free energy = -0.207996659537E+03 energy without entropy= -0.207998707955E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 4) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) : 0.5026041E-05 (-0.2644922E-04)
number of electron 143.9999989 magnetization
augmentation part -0.5744978 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3991
2.1905 1.0034 1.0034
free energy = -0.207996654511E+03 energy without entropy= -0.207998702734E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 5) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.1438641E-04 (-0.1000030E-04)
number of electron 143.9999989 magnetization
augmentation part -0.5744632 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4264
2.4871 1.1787 1.1787 0.8611
free energy = -0.207996668897E+03 energy without entropy= -0.207998717074E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 6) ---------------------------------------
eigenvalue-minimisations : 584
total energy-change (2. order) :-0.1311049E-05 (-0.2041260E-05)
number of electron 143.9999989 magnetization
augmentation part -0.5744632 magnetization
free energy = -0.207996670208E+03 energy without entropy= -0.207998718408E+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 -88.6294 2 -88.6625 3 -88.6361 4 -88.6739 5 -88.3884
6 -88.4180 7 -88.5470 8 -88.6150 9 -88.5498 10 -89.0215
11 -88.6778 12 -89.0235 13 -88.6208 14 -88.6213 15 -88.6280
16 -88.6399 17 -89.0964 18 -89.1222 19 -88.5074 20 -88.5739
21 -89.0302 22 -88.6297 23 -89.0275 24 -76.0317 25 -75.9563
26 -75.8726 27 -75.8556 28 -75.8540 29 -75.8776 30 -76.8794
31 -32.9404 32 -39.2041 33 -39.1698 34 -39.1817 35 -39.2120
36 -40.0682 37 -40.5510 38 -40.0658
E-fermi : 0.5596 XC(G=0): -5.5871 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3283 2.00000
2 -20.5902 2.00000
3 -20.3189 2.00000
4 -20.2030 2.00000
5 -20.0629 2.00000
6 -20.0582 2.00000
7 -19.5656 2.00000
8 -11.2581 2.00000
9 -10.7772 2.00000
10 -10.2799 2.00000
11 -9.7068 2.00000
12 -9.3681 2.00000
13 -9.2412 2.00000
14 -9.1932 2.00000
15 -8.9596 2.00000
16 -8.8358 2.00000
17 -8.7031 2.00000
18 -8.4725 2.00000
19 -8.1729 2.00000
20 -8.0369 2.00000
21 -8.0200 2.00000
22 -7.8211 2.00000
23 -7.5227 2.00000
24 -7.1803 2.00000
25 -7.0330 2.00000
26 -6.7645 2.00000
27 -6.4895 2.00000
28 -6.2937 2.00000
29 -6.2370 2.00000
30 -5.8880 2.00000
31 -5.6434 2.00000
32 -5.5894 2.00000
33 -5.3337 2.00000
34 -5.2329 2.00000
35 -5.0562 2.00000
36 -4.6654 2.00000
37 -4.6128 2.00000
38 -4.4648 2.00000
39 -4.4077 2.00000
40 -4.0224 2.00000
41 -3.9028 2.00000
42 -3.8872 2.00000
43 -3.8315 2.00000
44 -3.7074 2.00000
45 -3.6170 2.00000
46 -3.5749 2.00000
47 -3.4809 2.00000
48 -3.4652 2.00000
49 -3.3775 2.00000
50 -3.1808 2.00000
51 -2.9801 2.00000
52 -2.9613 2.00000
53 -2.8566 2.00000
54 -2.6182 2.00000
55 -2.4749 2.00000
56 -2.4226 2.00000
57 -2.2271 2.00000
58 -2.1102 2.00000
59 -2.0369 2.00000
60 -1.9085 2.00000
61 -1.6368 2.00000
62 -1.5446 2.00000
63 -1.4487 2.00000
64 -1.3851 2.00000
65 -1.2047 2.00000
66 -1.1313 2.00000
67 -0.8474 2.00000
68 -0.5434 2.00000
69 -0.4554 2.00000
70 -0.2815 2.00000
71 0.0408 2.00150
72 0.3920 1.99828
73 1.3997 -0.00000
74 1.4637 -0.00000
75 1.6165 -0.00000
76 1.6520 -0.00000
77 1.8411 -0.00000
78 1.8706 -0.00000
79 1.9988 -0.00000
80 2.0752 -0.00000
81 2.2160 -0.00000
82 2.4397 -0.00000
83 2.6797 -0.00000
84 2.8441 -0.00000
85 3.0041 -0.00000
86 3.2284 -0.00000
87 3.2886 -0.00000
88 3.3564 -0.00000
89 3.3733 -0.00000
90 3.4417 -0.00000
91 3.6102 -0.00000
92 3.6699 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.3281 2.00000
2 -20.4430 2.00000
3 -20.4226 2.00000
4 -20.3187 2.00000
5 -20.2031 2.00000
6 -19.7164 2.00000
7 -19.6936 2.00000
8 -10.8799 2.00000
9 -10.6784 2.00000
10 -10.4913 2.00000
11 -10.0390 2.00000
12 -9.8927 2.00000
13 -9.4966 2.00000
14 -9.3304 2.00000
15 -9.0175 2.00000
16 -8.6404 2.00000
17 -8.3977 2.00000
18 -8.2768 2.00000
19 -8.2507 2.00000
20 -8.0662 2.00000
21 -7.7849 2.00000
22 -7.4153 2.00000
23 -7.3600 2.00000
24 -7.2161 2.00000
25 -7.0910 2.00000
26 -6.6925 2.00000
27 -6.4030 2.00000
28 -6.3875 2.00000
29 -6.3444 2.00000
30 -5.9847 2.00000
31 -5.7818 2.00000
32 -5.4804 2.00000
33 -5.2533 2.00000
34 -5.0553 2.00000
35 -4.7081 2.00000
36 -4.5905 2.00000
37 -4.2730 2.00000
38 -4.2661 2.00000
39 -4.2124 2.00000
40 -4.0779 2.00000
41 -4.0129 2.00000
42 -3.8479 2.00000
43 -3.8044 2.00000
44 -3.7613 2.00000
45 -3.6566 2.00000
46 -3.6186 2.00000
47 -3.5259 2.00000
48 -3.4326 2.00000
49 -3.2499 2.00000
50 -3.2413 2.00000
51 -2.9693 2.00000
52 -2.8561 2.00000
53 -2.7824 2.00000
54 -2.7093 2.00000
55 -2.6016 2.00000
56 -2.5734 2.00000
57 -2.3642 2.00000
58 -2.1984 2.00000
59 -2.0422 2.00000
60 -2.0321 2.00000
61 -2.0115 2.00000
62 -1.8873 2.00000
63 -1.7550 2.00000
64 -1.5690 2.00000
65 -1.4078 2.00000
66 -1.1859 2.00000
67 -1.1772 2.00000
68 -1.1098 2.00000
69 -1.0572 2.00000
70 -0.7167 2.00000
71 -0.4828 2.00000
72 -0.3697 2.00000
73 1.4479 -0.00000
74 1.5128 -0.00000
75 1.6850 -0.00000
76 1.8312 -0.00000
77 2.1105 -0.00000
78 2.2660 -0.00000
79 2.3955 -0.00000
80 2.8183 -0.00000
81 2.9358 -0.00000
82 3.0513 -0.00000
83 3.2474 -0.00000
84 3.3471 -0.00000
85 3.4630 -0.00000
86 3.5032 -0.00000
87 3.6515 -0.00000
88 3.6847 -0.00000
89 3.8477 -0.00000
90 3.8845 -0.00000
91 3.9661 -0.00000
92 4.2409 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.3279 2.00000
2 -20.5589 2.00000
3 -20.3102 2.00000
4 -20.2097 2.00000
5 -20.0610 2.00000
6 -20.0563 2.00000
7 -19.6087 2.00000
8 -10.8023 2.00000
9 -10.4059 2.00000
10 -10.0081 2.00000
11 -9.6741 2.00000
12 -9.4023 2.00000
13 -9.3068 2.00000
14 -9.2015 2.00000
15 -9.1362 2.00000
16 -9.1106 2.00000
17 -8.8999 2.00000
18 -8.7981 2.00000
19 -8.4697 2.00000
20 -8.2492 2.00000
21 -8.2238 2.00000
22 -7.9015 2.00000
23 -7.6174 2.00000
24 -7.2212 2.00000
25 -7.0936 2.00000
26 -6.9161 2.00000
27 -6.4775 2.00000
28 -6.3357 2.00000
29 -6.1152 2.00000
30 -5.7751 2.00000
31 -5.7428 2.00000
32 -5.7006 2.00000
33 -5.6246 2.00000
34 -5.3801 2.00000
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36 -4.8770 2.00000
37 -4.6744 2.00000
38 -4.5511 2.00000
39 -4.4461 2.00000
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41 -4.3652 2.00000
42 -4.1416 2.00000
43 -3.9485 2.00000
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46 -3.5410 2.00000
47 -3.4049 2.00000
48 -3.3679 2.00000
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53 -2.6223 2.00000
54 -2.4680 2.00000
55 -2.2758 2.00000
56 -2.0565 2.00000
57 -1.8755 2.00000
58 -1.7453 2.00000
59 -1.6417 2.00000
60 -1.6037 2.00000
61 -1.5485 2.00000
62 -1.2763 2.00000
63 -1.1965 2.00000
64 -1.0723 2.00000
65 -0.9445 2.00000
66 -0.7693 2.00000
67 -0.6732 2.00000
68 -0.6151 2.00000
69 -0.5795 2.00000
70 -0.3583 2.00000
71 -0.2058 2.00000
72 -0.1071 2.00003
73 1.5664 -0.00000
74 1.6353 -0.00000
75 2.0949 -0.00000
76 2.2066 -0.00000
77 2.3329 -0.00000
78 2.4029 -0.00000
79 2.4552 -0.00000
80 2.5193 -0.00000
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87 3.4059 -0.00000
88 3.4689 -0.00000
89 3.5602 -0.00000
90 3.8115 -0.00000
91 3.9077 -0.00000
92 3.9496 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.3275 2.00000
2 -20.4191 2.00000
3 -20.3984 2.00000
4 -20.3098 2.00000
5 -20.2096 2.00000
6 -19.7442 2.00000
7 -19.7212 2.00000
8 -10.4684 2.00000
9 -10.2529 2.00000
10 -10.1267 2.00000
11 -9.7634 2.00000
12 -9.7076 2.00000
13 -9.4397 2.00000
14 -9.3286 2.00000
15 -9.1318 2.00000
16 -8.9629 2.00000
17 -8.9147 2.00000
18 -8.8907 2.00000
19 -8.8232 2.00000
20 -8.3316 2.00000
21 -8.3165 2.00000
22 -8.1334 2.00000
23 -7.6289 2.00000
24 -7.1427 2.00000
25 -7.1216 2.00000
26 -6.5918 2.00000
27 -6.3151 2.00000
28 -5.9384 2.00000
29 -5.7129 2.00000
30 -5.6270 2.00000
31 -5.4568 2.00000
32 -5.3335 2.00000
33 -5.3068 2.00000
34 -5.0946 2.00000
35 -4.9143 2.00000
36 -4.7385 2.00000
37 -4.5677 2.00000
38 -4.4832 2.00000
39 -4.3158 2.00000
40 -4.2479 2.00000
41 -4.0541 2.00000
42 -4.0343 2.00000
43 -4.0098 2.00000
44 -3.9602 2.00000
45 -3.7897 2.00000
46 -3.7006 2.00000
47 -3.4028 2.00000
48 -3.3106 2.00000
49 -3.2808 2.00000
50 -3.1393 2.00000
51 -3.0873 2.00000
52 -3.0139 2.00000
53 -2.8841 2.00000
54 -2.7114 2.00000
55 -2.6727 2.00000
56 -2.5102 2.00000
57 -2.3182 2.00000
58 -2.1420 2.00000
59 -2.0509 2.00000
60 -1.9311 2.00000
61 -1.7284 2.00000
62 -1.5059 2.00000
63 -1.4532 2.00000
64 -1.3694 2.00000
65 -1.2511 2.00000
66 -1.0320 2.00000
67 -0.9521 2.00000
68 -0.8463 2.00000
69 -0.6126 2.00000
70 -0.4942 2.00000
71 -0.3485 2.00000
72 -0.0702 2.00008
73 1.7570 -0.00000
74 2.0766 -0.00000
75 2.4482 -0.00000
76 2.5381 -0.00000
77 2.5835 -0.00000
78 2.7436 -0.00000
79 2.7936 -0.00000
80 2.9222 -0.00000
81 3.0377 -0.00000
82 3.1019 -0.00000
83 3.3227 -0.00000
84 3.4527 -0.00000
85 3.5453 -0.00000
86 3.6307 -0.00000
87 3.8039 -0.00000
88 3.9176 -0.00000
89 4.0216 -0.00000
90 4.1065 -0.00000
91 4.1407 -0.00000
92 4.2656 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.050 26.581 0.001 0.001 -0.000 0.001 0.001 -0.000
26.581 37.095 0.001 0.001 -0.000 0.002 0.002 -0.000
0.001 0.001 4.274 -0.000 -0.000 7.969 -0.001 -0.000
0.001 0.001 -0.000 4.274 -0.000 -0.001 7.969 -0.000
-0.000 -0.000 -0.000 -0.000 4.274 -0.000 -0.000 7.969
0.001 0.002 7.969 -0.001 -0.000 14.869 -0.001 -0.000
0.001 0.002 -0.001 7.969 -0.000 -0.001 14.869 -0.000
-0.000 -0.000 -0.000 -0.000 7.969 -0.000 -0.000 14.868
total augmentation occupancy for first ion, spin component: 1
5.554 -2.077 0.020 0.044 -0.004 -0.007 -0.013 0.001
-2.077 0.890 -0.021 -0.039 0.004 0.006 0.009 -0.001
0.020 -0.021 2.967 0.003 0.015 -0.665 0.001 -0.006
0.044 -0.039 0.003 2.899 -0.002 0.001 -0.650 0.001
-0.004 0.004 0.015 -0.002 2.907 -0.006 0.001 -0.645
-0.007 0.006 -0.665 0.001 -0.006 0.157 -0.001 0.002
-0.013 0.009 0.001 -0.650 0.001 -0.001 0.154 -0.000
0.001 -0.001 -0.006 0.001 -0.645 0.002 -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 54.17790 54.17790 54.17790
Ewald 13286.28874-16038.57739 13284.71708 48.99565 57.56750 -93.03773
Hartree 14737.55069-13520.66111 14634.91907 0.36236 20.87049 -11.82666
E(xc) -533.81382 -534.78612 -532.87110 0.20898 0.09310 -0.19574
Local -29823.79144 27725.21342-29698.73602 -41.50002 -67.28421 89.53394
n-local 696.02840 693.42993 687.53487 1.28612 0.02857 -4.75305
augment -87.35533 -83.32282 -86.22900 -0.58472 -0.47519 1.32320
Kinetic 1672.46753 1699.32791 1651.35815 -9.65973 -10.65812 19.40227
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.5526804 -5.1982668 -5.1290608 -0.8913668 0.1421501 0.4462139
in kB 2.3655310 -7.9196342 -7.8141980 -1.3580101 0.2165678 0.6798132
external PRESSURE = -4.4561004 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 0.929E+02 0.328E+01 0.183E+00 -.932E+02 -.349E+01 -.412E-01 0.223E+00 0.206E+00 0.464E-05 0.534E-03 -.135E-03
-.671E+00 0.976E+01 -.593E-01 0.685E+00 -.976E+01 -.478E-01 -.225E-01 -.313E-02 0.136E+00 -.755E-04 0.979E-04 0.194E-03
0.480E+00 0.908E+02 -.347E+01 -.427E+00 -.912E+02 0.360E+01 -.710E-01 0.440E+00 -.160E+00 0.318E-03 0.416E-03 -.357E-03
0.107E+01 0.777E+01 0.190E+01 -.923E+00 -.781E+01 -.144E+01 -.181E+00 0.321E-01 -.487E+00 -.570E-04 0.888E-04 -.717E-04
0.232E+02 -.318E+03 0.347E+02 -.223E+02 0.320E+03 -.329E+02 -.842E+00 -.176E+01 -.180E+01 -.209E-03 0.657E-04 -.662E-03
-.140E+02 -.323E+03 -.401E+02 0.127E+02 0.325E+03 0.383E+02 0.133E+01 -.240E+01 0.181E+01 -.678E-03 -.108E-04 0.357E-03
-.277E+01 -.169E+03 -.904E+01 0.290E+01 0.169E+03 0.803E+01 -.142E+00 0.128E+00 0.102E+01 -.164E-03 -.101E-03 0.331E-04
-.250E+01 -.185E+03 0.136E+02 0.235E+01 0.184E+03 -.116E+02 0.122E+00 0.488E+00 -.205E+01 -.580E-03 -.586E-03 -.157E-03
-.133E+01 -.761E+02 -.110E+01 0.134E+01 0.767E+02 0.828E+00 -.173E-01 -.624E+00 0.263E+00 -.204E-03 0.111E-03 0.729E-04
0.196E+01 0.188E+03 0.499E+02 -.199E+01 -.187E+03 -.516E+02 0.653E-01 -.132E+01 0.169E+01 0.104E-03 0.145E-02 0.135E-03
0.823E+00 -.836E+02 -.302E+01 -.108E+01 0.832E+02 0.250E+01 0.214E+00 0.434E+00 0.503E+00 -.178E-03 0.937E-04 -.679E-04
0.177E+01 0.188E+03 -.508E+02 -.188E+01 -.186E+03 0.525E+02 0.115E+00 -.132E+01 -.173E+01 0.454E-03 0.510E-03 -.499E-03
0.241E+00 0.945E+02 0.280E+01 -.267E+00 -.947E+02 -.303E+01 -.454E-02 0.109E+00 0.234E+00 -.409E-04 -.207E-04 0.215E-03
0.631E+00 0.135E+02 -.113E+01 -.611E+00 -.133E+02 0.739E+00 -.360E-01 -.154E+00 0.410E+00 -.112E-04 0.298E-03 0.910E-04
-.347E+00 0.925E+02 -.280E+01 0.316E+00 -.929E+02 0.306E+01 0.206E-01 0.337E+00 -.314E+00 -.256E-03 0.505E-03 -.266E-03
-.126E+01 0.114E+02 0.570E+00 0.105E+01 -.112E+02 -.409E+00 0.213E+00 -.200E+00 -.178E+00 -.661E-04 0.431E-03 -.317E-03
-.387E+02 -.250E+03 0.126E+02 0.415E+02 0.248E+03 -.125E+02 -.287E+01 0.173E+01 -.601E-01 0.644E-03 -.946E-03 0.616E-03
0.831E+01 -.122E+03 0.528E+02 -.856E+01 0.121E+03 -.532E+02 0.266E+00 0.119E+01 0.321E+00 0.643E-03 -.147E-02 -.158E-02
-.110E+01 -.168E+03 0.496E+01 0.137E+01 0.168E+03 -.431E+01 -.294E+00 -.503E+00 -.686E+00 -.313E-03 -.303E-03 -.435E-03
0.159E+01 -.694E+02 -.785E+00 -.156E+01 0.700E+02 0.591E+00 -.392E-01 -.516E+00 0.231E+00 0.232E-03 -.252E-03 0.197E-04
0.169E+01 0.188E+03 0.494E+02 -.178E+01 -.187E+03 -.510E+02 0.749E-01 -.130E+01 0.166E+01 0.828E-04 0.142E-02 0.437E-03
-.518E+00 -.764E+02 -.134E+01 0.796E+00 0.762E+02 0.117E+01 -.282E+00 0.219E+00 0.111E+00 -.202E-03 0.249E-03 0.185E-03
0.184E+01 0.188E+03 -.502E+02 -.188E+01 -.187E+03 0.518E+02 0.387E-01 -.145E+01 -.162E+01 -.223E-03 0.160E-02 0.336E-03
-.372E+02 -.430E+03 0.444E+01 0.663E+02 0.452E+03 -.123E+02 -.292E+02 -.215E+02 0.795E+01 0.297E-02 0.961E-02 -.176E-01
0.142E+02 -.630E+03 0.982E+01 -.182E+02 0.652E+03 -.398E+02 0.398E+01 -.228E+02 0.300E+02 0.760E-02 0.210E-02 0.530E-02
-.257E+02 0.616E+03 0.504E+02 0.492E+02 -.637E+03 -.567E+02 -.235E+02 0.211E+02 0.634E+01 0.544E-02 0.215E-02 0.438E-02
-.259E+02 0.608E+03 -.497E+02 0.494E+02 -.629E+03 0.554E+02 -.235E+02 0.203E+02 -.573E+01 0.442E-02 0.852E-04 -.311E-02
-.259E+02 0.619E+03 0.503E+02 0.493E+02 -.640E+03 -.568E+02 -.235E+02 0.214E+02 0.653E+01 0.227E-02 0.545E-02 0.914E-02
-.257E+02 0.613E+03 -.497E+02 0.493E+02 -.634E+03 0.558E+02 -.236E+02 0.209E+02 -.608E+01 0.188E-02 0.271E-03 -.313E-02
-.176E+02 -.649E+03 0.761E+02 0.116E+02 0.661E+03 -.115E+03 0.617E+01 -.125E+02 0.388E+02 -.484E-02 -.133E-01 -.479E-03
0.645E+02 -.225E+03 -.372E+02 -.663E+02 0.222E+03 0.390E+02 0.180E+01 0.291E+01 -.183E+01 0.103E-02 0.166E-02 -.121E-02
0.424E+02 0.107E+03 -.302E+02 -.477E+02 -.107E+03 0.348E+02 0.536E+01 0.727E+00 -.461E+01 0.170E-03 0.483E-03 0.307E-04
0.416E+02 0.106E+03 0.297E+02 -.469E+02 -.107E+03 -.343E+02 0.530E+01 0.785E+00 0.458E+01 0.805E-03 0.451E-03 0.345E-03
0.422E+02 0.107E+03 -.303E+02 -.475E+02 -.108E+03 0.349E+02 0.533E+01 0.692E+00 -.461E+01 0.166E-03 0.632E-03 0.255E-03
0.426E+02 0.106E+03 0.300E+02 -.479E+02 -.107E+03 -.346E+02 0.536E+01 0.743E+00 0.461E+01 -.266E-03 0.469E-03 -.326E-03
0.309E+02 -.100E+03 -.754E+02 -.340E+02 0.100E+03 0.829E+02 0.317E+01 -.177E+00 -.748E+01 0.319E-04 -.435E-05 0.863E-03
-.638E+02 -.129E+03 -.425E+02 0.700E+02 0.132E+03 0.470E+02 -.632E+01 -.262E+01 -.446E+01 -.276E-03 -.453E-03 -.197E-03
0.532E+02 -.681E+02 -.564E+02 -.586E+02 0.687E+02 0.620E+02 0.553E+01 -.621E+00 -.561E+01 -.128E-02 0.495E-03 0.836E-03
-----------------------------------------------------------------------------------------------
0.900E+02 -.231E+02 -.580E+02 0.639E-13 -.284E-13 -.426E-13 -.900E+02 0.231E+02 0.580E+02 0.193E-01 0.143E-01 -.680E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.32557 6.25718 1.97984 0.006041 -0.017109 -0.006032
1.34578 8.20865 0.65055 -0.008329 0.004260 0.030062
3.23727 6.28021 3.38282 -0.017014 -0.016878 -0.025599
3.26591 8.23888 4.71101 -0.035993 -0.010529 -0.027588
1.25225 14.19727 1.55925 0.013679 -0.026561 0.012740
2.36280 14.28725 4.04194 0.026561 -0.037578 0.015176
1.37021 12.00250 0.69896 -0.011610 -0.011956 0.016946
3.23569 12.15578 4.71248 -0.030931 -0.028209 -0.008209
1.34942 10.10274 2.05960 -0.004863 0.026629 -0.011156
1.30995 4.26852 0.65641 0.033980 0.016329 -0.002210
3.29171 10.19067 3.36781 -0.040468 0.003082 -0.016665
3.22655 4.28233 4.69527 0.013392 0.017571 -0.013256
5.15537 6.24404 1.99422 -0.030027 -0.048354 0.009655
5.16875 8.17711 0.65594 -0.015738 -0.007613 0.023538
7.07613 6.26038 3.37937 -0.010471 -0.025074 -0.046111
7.07996 8.19687 4.72175 0.010590 0.007451 -0.017120
0.05902 14.01470 3.55027 -0.005857 0.113656 -0.000579
5.19551 12.08940 0.61425 0.016425 -0.031906 -0.081943
7.14711 12.05285 4.71157 -0.021672 -0.028477 -0.034086
5.18000 10.13069 1.95952 -0.005857 0.014670 0.037717
5.14674 4.26163 0.65730 -0.015687 0.014882 0.005866
7.06989 10.12172 3.36884 -0.003714 0.011980 -0.055338
7.06132 4.27007 4.68870 -0.002821 -0.008130 0.032675
5.32339 13.40868 1.65108 -0.024681 0.058139 0.086382
6.67769 15.28827 3.88302 -0.009832 0.037280 0.040489
1.37265 2.95453 1.72146 0.000333 -0.000007 0.006237
3.28891 2.99069 3.60339 0.009995 -0.011534 0.010250
5.20403 2.93716 1.71068 -0.010149 0.022290 0.027371
7.11921 2.96343 3.61466 -0.001572 0.003961 -0.002962
3.67820 16.09349 1.76276 0.090519 -0.052446 0.091327
2.82538 15.21243 2.32235 0.006215 0.018312 -0.005836
0.60297 2.88274 2.36371 0.027164 -0.007162 0.020427
2.51985 2.90960 2.95938 0.018231 0.022227 0.017156
4.43537 2.87002 2.35630 0.061024 0.025538 -0.007387
6.34896 2.88943 2.97346 0.025040 -0.011151 -0.014708
6.31107 15.28506 4.78879 0.056155 0.018715 -0.050280
4.42545 16.39534 2.32047 -0.155664 -0.099960 -0.000715
4.62267 13.46313 2.33642 0.047606 0.043662 -0.056233
-----------------------------------------------------------------------------------
total drift: -0.008376 -0.001542 -0.021227
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -207.9966702081 eV
energy without entropy= -207.9987184080 energy(sigma->0) = -207.99735294
d Force = 0.3665679E-02[ 0.239E-02, 0.494E-02] d Energy = 0.3664802E-02 0.876E-06
d Force =-0.5518299E+01[-0.552E+01,-0.552E+01] d Ewald =-0.5518303E+01 0.445E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.003665 1 .order -0.003666 -0.004940 -0.002391
(g-gl).g = 0.128E-01 g.g = 0.129E-01 gl.gl = 0.173E-01
g(Force) = 0.129E-01 g(Stress)= 0.000E+00 ortho = 0.466E-03
gamma = 0.73979
trial = 0.37222
opt step = 0.72152 (harmonic = 0.72152) maximal distance =0.01178570
next E = -207.997793 (d E = -0.00479)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1136164E-02 (-0.7322212E-01)
number of electron 143.9999991 magnetization
augmentation part -0.5743597 magnetization
free energy = -0.207995532733E+03 energy without entropy= -0.207997586980E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 2) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.2329535E-02 (-0.2544839E-02)
number of electron 143.9999991 magnetization
augmentation part -0.5746511 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8638
0.8638
free energy = -0.207997862268E+03 energy without entropy= -0.207999917798E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 3) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) : 0.6307879E-04 (-0.4612286E-04)
number of electron 143.9999991 magnetization
augmentation part -0.5747411 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4175
1.0697 1.7652
free energy = -0.207997799189E+03 energy without entropy= -0.207999854890E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 4) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.8820369E-05 (-0.2346014E-04)
number of electron 143.9999991 magnetization
augmentation part -0.5749156 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4136
2.2011 1.0199 1.0199
free energy = -0.207997790369E+03 energy without entropy= -0.207999845862E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 5) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.1133117E-04 (-0.9100412E-05)
number of electron 143.9999991 magnetization
augmentation part -0.5748857 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4301
2.4865 0.8550 1.1895 1.1895
free energy = -0.207997801700E+03 energy without entropy= -0.207999857132E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 6) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.4857884E-06 (-0.1614133E-05)
number of electron 143.9999991 magnetization
augmentation part -0.5748857 magnetization
free energy = -0.207997802186E+03 energy without entropy= -0.207999857627E+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 -88.6314 2 -88.6639 3 -88.6380 4 -88.6750 5 -88.3886
6 -88.4160 7 -88.5465 8 -88.6134 9 -88.5502 10 -89.0229
11 -88.6777 12 -89.0247 13 -88.6228 14 -88.6234 15 -88.6304
16 -88.6415 17 -89.0969 18 -89.1231 19 -88.5074 20 -88.5759
21 -89.0329 22 -88.6305 23 -89.0304 24 -76.0305 25 -75.9649
26 -75.8685 27 -75.8468 28 -75.8511 29 -75.8729 30 -76.8882
31 -32.9386 32 -39.2087 33 -39.1724 34 -39.2070 35 -39.2197
36 -40.0492 37 -40.5245 38 -40.0683
E-fermi : 0.5569 XC(G=0): -5.5870 alpha+bet : -6.0334
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soft charge-density along one line, spin component 1
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total charge-density along one line
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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 54.17790 54.17790 54.17790
Ewald 13291.89485-16043.68878 13289.39843 48.09772 57.84613 -93.22855
Hartree 14743.30784-13526.02428 14639.66818 0.01218 20.98878 -12.00592
E(xc) -533.81657 -534.79155 -532.86839 0.20869 0.09340 -0.19167
Local -29835.22256 27735.70530-29708.10154 -40.35743 -67.70659 89.91376
n-local 695.97975 693.52766 687.47742 1.24094 0.05187 -4.75778
augment -87.34495 -83.33924 -86.23860 -0.57688 -0.48087 1.32068
Kinetic 1672.71554 1699.24979 1651.24742 -9.49228 -10.68438 19.28218
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.6917922 -5.1831912 -5.2391852 -0.8670682 0.1083388 0.3326907
in kB 2.5774697 -7.8966664 -7.9819741 -1.3209909 0.1650557 0.5068590
external PRESSURE = -4.4337236 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)
-----------------------------------------------------------------------------------
1.32567 6.25792 1.98004 0.005979 -0.027939 -0.007529
1.34530 8.20779 0.65027 -0.011780 0.017194 0.023081
3.23780 6.28021 3.38196 -0.023474 -0.015174 -0.013466
3.26499 8.23914 4.71015 -0.030441 -0.009122 -0.026736
1.24945 14.19603 1.55649 0.008758 -0.010704 0.046731
2.35780 14.28521 4.04180 0.021065 -0.034390 0.010402
1.37017 12.00127 0.70021 -0.034469 -0.011361 -0.009090
3.23297 12.15552 4.71076 -0.019619 -0.031006 0.002378
1.34734 10.10208 2.05940 -0.000773 0.017358 -0.011238
1.31132 4.26919 0.65699 0.037722 -0.003394 0.008102
3.29009 10.19110 3.36648 -0.042877 -0.003229 -0.007821
3.22823 4.28291 4.69566 0.006827 -0.005798 -0.031966
5.15534 6.24413 1.99496 -0.024766 -0.033210 -0.003355
5.16752 8.17807 0.65608 -0.011545 -0.016230 0.018981
7.07601 6.26019 3.37865 -0.007008 -0.024318 -0.030941
7.07906 8.19710 4.72113 0.008878 -0.004307 -0.006202
0.05366 14.01256 3.55061 0.054784 0.100250 -0.046136
5.19468 12.08822 0.61263 0.003909 -0.004123 -0.077976
7.14536 12.05005 4.71008 -0.007837 -0.021994 -0.009973
5.17863 10.13156 1.95959 -0.014195 0.011056 0.031998
5.14819 4.26335 0.65793 -0.016651 -0.020146 0.018761
7.06781 10.12066 3.36800 0.004447 0.010122 -0.057850
7.06254 4.26983 4.68916 0.002450 -0.024960 0.014785
5.32388 13.41240 1.64515 -0.018232 0.034881 0.074010
6.67975 15.28963 3.88484 -0.082969 0.056234 0.146829
1.37491 2.95444 1.72272 0.019698 0.026142 -0.035860
3.29027 2.99031 3.60309 0.038992 0.019924 0.068673
5.20550 2.93854 1.71327 0.069155 0.056860 -0.070662
7.12062 2.96254 3.61418 0.037127 0.034452 0.055723
3.67730 16.08820 1.76426 0.231366 0.036310 0.149263
2.82260 15.21120 2.32343 -0.042910 -0.038248 0.013849
0.60542 2.88339 2.36383 0.004179 -0.013820 0.041904
2.52188 2.91093 2.95986 -0.010555 0.014615 -0.008124
4.43851 2.87175 2.35627 -0.017436 0.014565 0.057206
6.35156 2.89096 2.97346 -0.015512 -0.020350 -0.046089
6.31584 15.28740 4.79414 0.090377 0.021824 -0.145076
4.42534 16.39086 2.32578 -0.254320 -0.138160 -0.081164
4.62537 13.46884 2.33229 0.041657 0.040194 -0.055422
-----------------------------------------------------------------------------------
total drift: -0.020547 -0.006413 -0.032016
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -207.9978021855 eV
energy without entropy= -207.9998576268 energy(sigma->0) = -207.99848733
d Force = 0.1134943E-02[ 0.257E-04, 0.224E-02] d Energy = 0.1131977E-02 0.297E-05
d Force =-0.5176051E+01[-0.517E+01,-0.518E+01] d Ewald =-0.5176054E+01 0.360E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1045773E-02 (-0.6501383E-01)
number of electron 143.9999984 magnetization
augmentation part -0.5733880 magnetization
free energy = -0.207998847472E+03 energy without entropy= -0.208000905416E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 2) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.1967909E-02 (-0.2182108E-02)
number of electron 143.9999984 magnetization
augmentation part -0.5726916 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8802
0.8802
free energy = -0.208000815382E+03 energy without entropy= -0.208002874856E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 3) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) : 0.2955526E-04 (-0.4251594E-04)
number of electron 143.9999984 magnetization
augmentation part -0.5735150 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3793
1.1346 1.6240
free energy = -0.208000785826E+03 energy without entropy= -0.208002845589E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 4) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) : 0.2419929E-05 (-0.1780282E-04)
number of electron 143.9999984 magnetization
augmentation part -0.5735359 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3526
2.2443 0.9464 0.8671
free energy = -0.208000783406E+03 energy without entropy= -0.208002843206E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 5) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.1183719E-04 (-0.8828878E-05)
number of electron 143.9999984 magnetization
augmentation part -0.5734496 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3488
2.4159 0.8595 1.0599 1.0599
free energy = -0.208000795244E+03 energy without entropy= -0.208002855122E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 6) ---------------------------------------
eigenvalue-minimisations : 584
total energy-change (2. order) : 0.8751886E-06 (-0.2110170E-05)
number of electron 143.9999984 magnetization
augmentation part -0.5734496 magnetization
free energy = -0.208000794368E+03 energy without entropy= -0.208002854258E+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 -88.6337 2 -88.6659 3 -88.6404 4 -88.6769 5 -88.3909
6 -88.4147 7 -88.5481 8 -88.6141 9 -88.5517 10 -89.0244
11 -88.6791 12 -89.0261 13 -88.6246 14 -88.6261 15 -88.6326
16 -88.6436 17 -89.0989 18 -89.1259 19 -88.5087 20 -88.5789
21 -89.0345 22 -88.6320 23 -89.0322 24 -76.0235 25 -75.9677
26 -75.8692 27 -75.8473 28 -75.8556 29 -75.8721 30 -76.8868
31 -32.9392 32 -39.2101 33 -39.1718 34 -39.2188 35 -39.2186
36 -40.0720 37 -40.5663 38 -40.0840
E-fermi : 0.5537 XC(G=0): -5.5880 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3445 2.00000
2 -20.5940 2.00000
3 -20.3138 2.00000
4 -20.2154 2.00000
5 -20.0699 2.00000
6 -20.0554 2.00000
7 -19.5650 2.00000
8 -11.2637 2.00000
9 -10.7788 2.00000
10 -10.2802 2.00000
11 -9.7090 2.00000
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14 -9.1973 2.00000
15 -8.9624 2.00000
16 -8.8360 2.00000
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18 -8.4737 2.00000
19 -8.1733 2.00000
20 -8.0390 2.00000
21 -8.0235 2.00000
22 -7.8249 2.00000
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24 -7.1830 2.00000
25 -7.0384 2.00000
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31 -5.6457 2.00000
32 -5.5941 2.00000
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52 -2.9660 2.00000
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54 -2.6238 2.00000
55 -2.4785 2.00000
56 -2.4274 2.00000
57 -2.2308 2.00000
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60 -1.9121 2.00000
61 -1.6386 2.00000
62 -1.5462 2.00000
63 -1.4559 2.00000
64 -1.3895 2.00000
65 -1.2061 2.00000
66 -1.1349 2.00000
67 -0.8464 2.00000
68 -0.5447 2.00000
69 -0.4537 2.00000
70 -0.2847 2.00000
71 0.0384 2.00163
72 0.3862 1.99810
73 1.3954 -0.00000
74 1.4620 -0.00000
75 1.6128 -0.00000
76 1.6510 -0.00000
77 1.8350 -0.00000
78 1.8634 -0.00000
79 1.9948 -0.00000
80 2.0739 -0.00000
81 2.2146 -0.00000
82 2.4381 -0.00000
83 2.6805 -0.00000
84 2.8428 -0.00000
85 3.0055 -0.00000
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87 3.2850 -0.00000
88 3.3529 -0.00000
89 3.3695 -0.00000
90 3.4378 -0.00000
91 3.6071 -0.00000
92 3.6716 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.3443 2.00000
2 -20.4434 2.00000
3 -20.4291 2.00000
4 -20.3136 2.00000
5 -20.2154 2.00000
6 -19.7174 2.00000
7 -19.6930 2.00000
8 -10.8818 2.00000
9 -10.6840 2.00000
10 -10.4922 2.00000
11 -10.0468 2.00000
12 -9.8943 2.00000
13 -9.5025 2.00000
14 -9.3312 2.00000
15 -9.0179 2.00000
16 -8.6408 2.00000
17 -8.4039 2.00000
18 -8.2723 2.00000
19 -8.2567 2.00000
20 -8.0623 2.00000
21 -7.7847 2.00000
22 -7.4231 2.00000
23 -7.3650 2.00000
24 -7.2176 2.00000
25 -7.0901 2.00000
26 -6.7005 2.00000
27 -6.4050 2.00000
28 -6.3888 2.00000
29 -6.3487 2.00000
30 -5.9877 2.00000
31 -5.7859 2.00000
32 -5.4832 2.00000
33 -5.2586 2.00000
34 -5.0565 2.00000
35 -4.7058 2.00000
36 -4.5976 2.00000
37 -4.2709 2.00000
38 -4.2641 2.00000
39 -4.2106 2.00000
40 -4.0822 2.00000
41 -4.0156 2.00000
42 -3.8452 2.00000
43 -3.8019 2.00000
44 -3.7557 2.00000
45 -3.6570 2.00000
46 -3.6261 2.00000
47 -3.5339 2.00000
48 -3.4402 2.00000
49 -3.2496 2.00000
50 -3.2399 2.00000
51 -2.9717 2.00000
52 -2.8572 2.00000
53 -2.7852 2.00000
54 -2.7128 2.00000
55 -2.6047 2.00000
56 -2.5765 2.00000
57 -2.3687 2.00000
58 -2.2033 2.00000
59 -2.0439 2.00000
60 -2.0352 2.00000
61 -2.0163 2.00000
62 -1.8877 2.00000
63 -1.7557 2.00000
64 -1.5709 2.00000
65 -1.4116 2.00000
66 -1.1881 2.00000
67 -1.1820 2.00000
68 -1.1157 2.00000
69 -1.0595 2.00000
70 -0.7210 2.00000
71 -0.4809 2.00000
72 -0.3742 2.00000
73 1.4505 -0.00000
74 1.5077 -0.00000
75 1.6863 -0.00000
76 1.8289 -0.00000
77 2.1064 -0.00000
78 2.2644 -0.00000
79 2.3906 -0.00000
80 2.8172 -0.00000
81 2.9336 -0.00000
82 3.0454 -0.00000
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87 3.6512 -0.00000
88 3.6857 -0.00000
89 3.8450 -0.00000
90 3.8810 -0.00000
91 3.9617 -0.00000
92 4.2419 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.3442 2.00000
2 -20.5629 2.00000
3 -20.3034 2.00000
4 -20.2237 2.00000
5 -20.0680 2.00000
6 -20.0535 2.00000
7 -19.6077 2.00000
8 -10.8073 2.00000
9 -10.4061 2.00000
10 -10.0093 2.00000
11 -9.6776 2.00000
12 -9.4074 2.00000
13 -9.3114 2.00000
14 -9.2067 2.00000
15 -9.1364 2.00000
16 -9.1138 2.00000
17 -8.9034 2.00000
18 -8.7999 2.00000
19 -8.4707 2.00000
20 -8.2489 2.00000
21 -8.2213 2.00000
22 -7.9062 2.00000
23 -7.6228 2.00000
24 -7.2243 2.00000
25 -7.0971 2.00000
26 -6.9192 2.00000
27 -6.4826 2.00000
28 -6.3403 2.00000
29 -6.1177 2.00000
30 -5.7786 2.00000
31 -5.7460 2.00000
32 -5.7040 2.00000
33 -5.6279 2.00000
34 -5.3823 2.00000
35 -4.9666 2.00000
36 -4.8803 2.00000
37 -4.6776 2.00000
38 -4.5590 2.00000
39 -4.4435 2.00000
40 -4.4248 2.00000
41 -4.3679 2.00000
42 -4.1397 2.00000
43 -3.9466 2.00000
44 -3.7352 2.00000
45 -3.6869 2.00000
46 -3.5413 2.00000
47 -3.4036 2.00000
48 -3.3665 2.00000
49 -3.2735 2.00000
50 -3.0778 2.00000
51 -2.7700 2.00000
52 -2.6737 2.00000
53 -2.6250 2.00000
54 -2.4718 2.00000
55 -2.2785 2.00000
56 -2.0599 2.00000
57 -1.8800 2.00000
58 -1.7496 2.00000
59 -1.6452 2.00000
60 -1.6063 2.00000
61 -1.5529 2.00000
62 -1.2814 2.00000
63 -1.2008 2.00000
64 -1.0786 2.00000
65 -0.9473 2.00000
66 -0.7726 2.00000
67 -0.6762 2.00000
68 -0.6205 2.00000
69 -0.5822 2.00000
70 -0.3540 2.00000
71 -0.2107 2.00000
72 -0.1053 2.00003
73 1.5651 -0.00000
74 1.6325 -0.00000
75 2.0943 -0.00000
76 2.2047 -0.00000
77 2.3269 -0.00000
78 2.4009 -0.00000
79 2.4515 -0.00000
80 2.5157 -0.00000
81 2.6115 -0.00000
82 2.7314 -0.00000
83 2.7906 -0.00000
84 3.0075 -0.00000
85 3.2288 -0.00000
86 3.3313 -0.00000
87 3.4045 -0.00000
88 3.4680 -0.00000
89 3.5581 -0.00000
90 3.8116 -0.00000
91 3.9049 -0.00000
92 3.9473 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.3438 2.00000
2 -20.4195 2.00000
3 -20.4052 2.00000
4 -20.3030 2.00000
5 -20.2236 2.00000
6 -19.7450 2.00000
7 -19.7205 2.00000
8 -10.4684 2.00000
9 -10.2581 2.00000
10 -10.1281 2.00000
11 -9.7687 2.00000
12 -9.7110 2.00000
13 -9.4434 2.00000
14 -9.3306 2.00000
15 -9.1345 2.00000
16 -8.9653 2.00000
17 -8.9204 2.00000
18 -8.8981 2.00000
19 -8.8266 2.00000
20 -8.3308 2.00000
21 -8.3113 2.00000
22 -8.1372 2.00000
23 -7.6272 2.00000
24 -7.1449 2.00000
25 -7.1246 2.00000
26 -6.5958 2.00000
27 -6.3228 2.00000
28 -5.9412 2.00000
29 -5.7153 2.00000
30 -5.6302 2.00000
31 -5.4605 2.00000
32 -5.3368 2.00000
33 -5.3109 2.00000
34 -5.0970 2.00000
35 -4.9138 2.00000
36 -4.7369 2.00000
37 -4.5758 2.00000
38 -4.4840 2.00000
39 -4.3166 2.00000
40 -4.2498 2.00000
41 -4.0531 2.00000
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45 -3.7900 2.00000
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48 -3.3094 2.00000
49 -3.2812 2.00000
50 -3.1422 2.00000
51 -3.0901 2.00000
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54 -2.7149 2.00000
55 -2.6756 2.00000
56 -2.5133 2.00000
57 -2.3225 2.00000
58 -2.1438 2.00000
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60 -1.9356 2.00000
61 -1.7333 2.00000
62 -1.5112 2.00000
63 -1.4558 2.00000
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65 -1.2528 2.00000
66 -1.0346 2.00000
67 -0.9549 2.00000
68 -0.8496 2.00000
69 -0.6160 2.00000
70 -0.4968 2.00000
71 -0.3452 2.00000
72 -0.0684 2.00010
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78 2.7399 -0.00000
79 2.7869 -0.00000
80 2.9175 -0.00000
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88 3.9138 -0.00000
89 4.0204 -0.00000
90 4.1040 -0.00000
91 4.1398 -0.00000
92 4.2640 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.050 26.582 0.001 0.001 -0.000 0.001 0.001 -0.000
26.582 37.097 0.001 0.001 -0.000 0.002 0.002 -0.000
0.001 0.001 4.274 -0.000 -0.000 7.969 -0.001 -0.000
0.001 0.001 -0.000 4.274 -0.000 -0.001 7.969 -0.000
-0.000 -0.000 -0.000 -0.000 4.274 -0.000 -0.000 7.969
0.001 0.002 7.969 -0.001 -0.000 14.869 -0.001 -0.000
0.001 0.002 -0.001 7.969 -0.000 -0.001 14.869 -0.000
-0.000 -0.000 -0.000 -0.000 7.969 -0.000 -0.000 14.869
total augmentation occupancy for first ion, spin component: 1
5.563 -2.082 0.021 0.042 -0.003 -0.007 -0.013 0.000
-2.082 0.893 -0.022 -0.038 0.003 0.006 0.009 -0.000
0.021 -0.022 2.972 0.001 0.014 -0.666 0.001 -0.005
0.042 -0.038 0.001 2.903 -0.002 0.002 -0.651 0.001
-0.003 0.003 0.014 -0.002 2.912 -0.005 0.001 -0.646
-0.007 0.006 -0.666 0.002 -0.005 0.158 -0.001 0.002
-0.013 0.009 0.001 -0.651 0.001 -0.001 0.154 -0.000
0.000 -0.000 -0.005 0.001 -0.646 0.002 -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 54.17790 54.17790 54.17790
Ewald 13296.85519-16048.51061 13294.23819 47.18721 58.58020 -93.17968
Hartree 14748.13326-13530.48728 14643.97462 -0.41532 21.15307 -12.14676
E(xc) -533.84692 -534.82274 -532.89385 0.20819 0.09483 -0.18774
Local -29845.04762 27744.92066-29716.99916 -39.06036 -68.50654 90.09962
n-local 695.89028 693.54378 687.37631 1.19315 0.06295 -4.78247
augment -87.32864 -83.33699 -86.24263 -0.57331 -0.48921 1.31713
Kinetic 1673.02518 1699.33305 1651.25715 -9.34881 -10.76967 19.16871
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.8586261 -5.1822264 -5.1114829 -0.8092493 0.1256230 0.2887978
in kB 2.8316436 -7.8951965 -7.7874178 -1.2329029 0.1913885 0.4399877
external PRESSURE = -4.2836569 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
-----------------------------------------------------------------------------------------------
-.836E-01 0.930E+02 0.324E+01 0.131E+00 -.932E+02 -.346E+01 -.416E-01 0.214E+00 0.219E+00 0.255E-03 0.238E-03 -.101E-03
-.660E+00 0.987E+01 0.376E-01 0.676E+00 -.986E+01 -.140E+00 -.302E-01 0.142E-01 0.115E+00 0.463E-04 0.169E-03 0.287E-03
0.567E+00 0.908E+02 -.357E+01 -.504E+00 -.913E+02 0.371E+01 -.924E-01 0.438E+00 -.136E+00 0.188E-03 0.853E-04 -.397E-03
0.102E+01 0.776E+01 0.189E+01 -.876E+00 -.780E+01 -.143E+01 -.169E+00 0.312E-01 -.480E+00 -.294E-03 0.293E-04 -.210E-03
0.230E+02 -.318E+03 0.344E+02 -.221E+02 0.320E+03 -.326E+02 -.869E+00 -.172E+01 -.172E+01 -.562E-03 0.151E-03 -.407E-03
-.142E+02 -.323E+03 -.399E+02 0.129E+02 0.325E+03 0.381E+02 0.133E+01 -.238E+01 0.181E+01 -.859E-03 0.431E-04 0.293E-03
-.275E+01 -.169E+03 -.895E+01 0.291E+01 0.169E+03 0.797E+01 -.214E+00 0.127E+00 0.953E+00 -.287E-03 -.481E-03 0.141E-03
-.278E+01 -.185E+03 0.136E+02 0.261E+01 0.184E+03 -.116E+02 0.164E+00 0.479E+00 -.201E+01 -.555E-03 -.773E-03 -.306E-03
-.133E+01 -.759E+02 -.111E+01 0.135E+01 0.766E+02 0.824E+00 -.207E-01 -.660E+00 0.274E+00 -.230E-03 0.200E-03 0.119E-03
0.205E+01 0.188E+03 0.499E+02 -.207E+01 -.187E+03 -.516E+02 0.585E-01 -.137E+01 0.170E+01 0.318E-03 0.116E-02 0.241E-03
0.746E+00 -.837E+02 -.300E+01 -.100E+01 0.833E+02 0.249E+01 0.212E+00 0.398E+00 0.505E+00 -.378E-03 0.996E-04 -.639E-04
0.178E+01 0.188E+03 -.507E+02 -.189E+01 -.187E+03 0.524E+02 0.114E+00 -.135E+01 -.174E+01 0.365E-03 0.107E-02 0.641E-04
0.189E+00 0.944E+02 0.289E+01 -.217E+00 -.945E+02 -.311E+01 0.722E-02 0.160E+00 0.203E+00 -.267E-03 -.423E-03 0.174E-03
0.633E+00 0.135E+02 -.110E+01 -.615E+00 -.133E+02 0.703E+00 -.298E-01 -.173E+00 0.408E+00 -.101E-03 0.151E-03 0.259E-03
-.404E+00 0.927E+02 -.292E+01 0.367E+00 -.930E+02 0.319E+01 0.322E-01 0.326E+00 -.283E+00 -.168E-03 0.217E-03 -.427E-03
-.122E+01 0.115E+02 0.462E+00 0.101E+01 -.113E+02 -.309E+00 0.206E+00 -.221E+00 -.155E+00 0.157E-03 0.512E-03 -.339E-03
-.383E+02 -.249E+03 0.133E+02 0.412E+02 0.248E+03 -.131E+02 -.282E+01 0.167E+01 -.187E+00 -.776E-04 0.617E-04 0.600E-03
0.866E+01 -.122E+03 0.519E+02 -.887E+01 0.121E+03 -.523E+02 0.205E+00 0.131E+01 0.428E+00 0.965E-03 -.450E-03 -.861E-03
-.129E+01 -.167E+03 0.495E+01 0.151E+01 0.168E+03 -.430E+01 -.208E+00 -.467E+00 -.639E+00 -.400E-03 -.439E-03 -.339E-03
0.171E+01 -.698E+02 -.777E+00 -.168E+01 0.703E+02 0.587E+00 -.590E-01 -.507E+00 0.208E+00 0.379E-03 -.173E-03 0.255E-03
0.169E+01 0.188E+03 0.495E+02 -.178E+01 -.187E+03 -.512E+02 0.758E-01 -.137E+01 0.167E+01 0.267E-05 0.106E-02 0.594E-03
-.478E+00 -.762E+02 -.125E+01 0.751E+00 0.761E+02 0.111E+01 -.262E+00 0.190E+00 0.948E-01 -.556E-04 0.462E-03 -.651E-05
0.180E+01 0.189E+03 -.501E+02 -.183E+01 -.187E+03 0.518E+02 0.394E-01 -.147E+01 -.164E+01 -.156E-03 0.832E-03 0.127E-03
-.371E+02 -.431E+03 0.509E+01 0.663E+02 0.452E+03 -.135E+02 -.292E+02 -.214E+02 0.840E+01 0.248E-02 0.113E-01 -.112E-01
0.145E+02 -.630E+03 0.996E+01 -.186E+02 0.653E+03 -.399E+02 0.405E+01 -.230E+02 0.300E+02 0.106E-02 0.551E-02 0.120E-01
-.257E+02 0.616E+03 0.507E+02 0.494E+02 -.637E+03 -.571E+02 -.236E+02 0.211E+02 0.637E+01 0.608E-02 0.332E-02 0.141E-02
-.260E+02 0.609E+03 -.501E+02 0.496E+02 -.629E+03 0.559E+02 -.235E+02 0.204E+02 -.574E+01 0.477E-02 0.290E-02 0.139E-02
-.262E+02 0.618E+03 0.508E+02 0.499E+02 -.640E+03 -.575E+02 -.236E+02 0.214E+02 0.658E+01 0.545E-02 0.758E-02 0.361E-02
-.259E+02 0.614E+03 -.501E+02 0.496E+02 -.635E+03 0.563E+02 -.236E+02 0.210E+02 -.612E+01 0.400E-02 0.158E-02 0.473E-03
-.180E+02 -.649E+03 0.762E+02 0.123E+02 0.662E+03 -.115E+03 0.579E+01 -.123E+02 0.390E+02 0.110E-01 -.406E-02 0.395E-02
0.654E+02 -.226E+03 -.372E+02 -.672E+02 0.223E+03 0.390E+02 0.180E+01 0.289E+01 -.183E+01 0.119E-02 0.181E-02 -.966E-03
0.425E+02 0.107E+03 -.302E+02 -.479E+02 -.107E+03 0.349E+02 0.538E+01 0.723E+00 -.462E+01 -.151E-04 0.442E-03 0.116E-03
0.417E+02 0.106E+03 0.298E+02 -.471E+02 -.107E+03 -.344E+02 0.532E+01 0.766E+00 0.460E+01 -.217E-04 0.486E-03 -.187E-03
0.426E+02 0.107E+03 -.306E+02 -.481E+02 -.108E+03 0.353E+02 0.542E+01 0.701E+00 -.468E+01 0.211E-03 0.661E-03 0.593E-04
0.426E+02 0.106E+03 0.301E+02 -.480E+02 -.107E+03 -.348E+02 0.539E+01 0.719E+00 0.464E+01 -.172E-03 0.431E-03 -.259E-03
0.303E+02 -.100E+03 -.756E+02 -.333E+02 0.101E+03 0.830E+02 0.310E+01 -.189E+00 -.749E+01 0.481E-03 0.178E-03 -.669E-03
-.635E+02 -.130E+03 -.431E+02 0.697E+02 0.132E+03 0.476E+02 -.631E+01 -.262E+01 -.451E+01 -.965E-03 -.544E-03 -.108E-02
0.530E+02 -.685E+02 -.568E+02 -.585E+02 0.691E+02 0.625E+02 0.554E+01 -.657E+00 -.567E+01 -.886E-04 0.494E-03 0.650E-05
-----------------------------------------------------------------------------------------------
0.904E+02 -.232E+02 -.585E+02 -.114E-12 -.369E-12 0.355E-13 -.904E+02 0.232E+02 0.585E+02 0.338E-01 0.359E-01 0.833E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.32582 6.25825 1.98013 0.006572 -0.032143 -0.008611
1.34475 8.20724 0.65028 -0.013736 0.024160 0.012735
3.23800 6.28004 3.38105 -0.028360 -0.012656 0.000276
3.26384 8.23926 4.70908 -0.025151 -0.010405 -0.019062
1.24710 14.19483 1.55460 0.004996 0.002036 0.064217
2.35366 14.28302 4.04180 0.018959 -0.029021 0.011539
1.36973 12.00007 0.70120 -0.055221 -0.007241 -0.032353
3.23037 12.15493 4.70927 -0.008109 -0.031730 0.013127
1.34550 10.10170 2.05910 0.003325 0.006970 -0.013823
1.31296 4.26974 0.65760 0.036033 -0.012385 0.002888
3.28818 10.19144 3.36521 -0.045855 -0.010351 -0.001516
3.22977 4.28336 4.69565 0.008177 -0.011148 -0.028733
5.15503 6.24384 1.99556 -0.020318 -0.016951 -0.016966
5.16632 8.17872 0.65641 -0.011635 -0.020182 0.011870
7.07583 6.25975 3.37766 -0.004452 -0.025904 -0.014212
7.07838 8.19726 4.72052 0.004575 -0.012339 -0.000902
0.04960 14.01184 3.55039 0.074400 0.094089 -0.060838
5.19400 12.08714 0.61032 -0.012081 0.046033 -0.042389
7.14375 12.04735 4.70866 0.010922 -0.002441 0.003048
5.17728 10.13246 1.96003 -0.022415 0.009750 0.017990
5.14926 4.26462 0.65871 -0.010048 -0.026874 0.012068
7.06604 10.11984 3.36661 0.011769 0.004632 -0.049839
7.06363 4.26934 4.68974 0.007225 -0.020105 0.010988
5.32411 13.41605 1.64080 0.033991 -0.015272 -0.007685
6.68060 15.29146 3.88811 -0.058467 0.051657 0.066536
1.37712 2.95466 1.72341 0.019955 0.033999 -0.041461
3.29192 2.99020 3.60361 0.038384 0.025498 0.073651
5.20758 2.94039 1.71473 0.090355 0.057845 -0.093198
7.12229 2.96215 3.61440 0.037681 0.038786 0.061497
3.67916 16.08399 1.76729 0.085396 -0.025238 0.067825
2.81966 15.20968 2.32453 -0.025016 -0.031886 0.000839
0.60761 2.88380 2.36442 0.002230 -0.015957 0.043525
2.52355 2.91226 2.96018 -0.010858 0.009469 -0.011429
4.44106 2.87343 2.35689 -0.042045 0.008854 0.077537
6.35367 2.89207 2.97293 -0.017444 -0.022990 -0.046863
6.32104 15.28971 4.79716 0.053187 0.024705 -0.064389
4.42232 16.38536 2.32950 -0.125579 -0.084977 0.011060
4.62822 13.47429 2.32804 -0.011343 0.039718 -0.008948
-----------------------------------------------------------------------------------
total drift: -0.013664 -0.002795 -0.020294
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -208.0007943685 eV
energy without entropy= -208.0028542576 energy(sigma->0) = -208.00148100
d Force = 0.3010896E-02[ 0.220E-02, 0.382E-02] d Energy = 0.2992183E-02 0.187E-04
d Force =-0.4978293E+01[-0.498E+01,-0.498E+01] d Ewald =-0.4978294E+01 0.781E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.002992 1 .order -0.003011 -0.003820 -0.002202
(g-gl).g = 0.167E-01 g.g = 0.160E-01 gl.gl = 0.129E-01
g(Force) = 0.160E-01 g(Stress)= 0.000E+00 ortho = 0.737E-04
gamma = 1.28826
trial = 0.23743
opt step = 0.56072 (harmonic = 0.56072) maximal distance =0.01288655
next E = -208.002312 (d E = -0.00451)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.2207477E-02 (-0.1206108E+00)
number of electron 143.9999971 magnetization
augmentation part -0.5715738 magnetization
free energy = -0.207998587767E+03 energy without entropy= -0.208000651213E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 2) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.3668637E-02 (-0.4057729E-02)
number of electron 143.9999971 magnetization
augmentation part -0.5705834 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8745
0.8745
free energy = -0.208002256404E+03 energy without entropy= -0.208004322073E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 3) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) : 0.6076338E-04 (-0.7787460E-04)
number of electron 143.9999970 magnetization
augmentation part -0.5717055 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3818
1.1316 1.6320
free energy = -0.208002195640E+03 energy without entropy= -0.208004261754E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 4) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) : 0.5168024E-05 (-0.3401016E-04)
number of electron 143.9999970 magnetization
augmentation part -0.5718159 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3509
2.2357 0.9455 0.8715
free energy = -0.208002190472E+03 energy without entropy= -0.208004256658E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 5) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.2194268E-04 (-0.1653722E-04)
number of electron 143.9999971 magnetization
augmentation part -0.5717081 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3564
2.4184 0.8596 1.0738 1.0738
free energy = -0.208002212415E+03 energy without entropy= -0.208004278700E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.1376002E-05 (-0.4130373E-05)
number of electron 143.9999971 magnetization
augmentation part -0.5717081 magnetization
free energy = -0.208002211039E+03 energy without entropy= -0.208004277348E+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 -88.6368 2 -88.6687 3 -88.6437 4 -88.6795 5 -88.3938
6 -88.4128 7 -88.5502 8 -88.6149 9 -88.5539 10 -89.0264
11 -88.6810 12 -89.0281 13 -88.6272 14 -88.6296 15 -88.6356
16 -88.6465 17 -89.1014 18 -89.1296 19 -88.5104 20 -88.5828
21 -89.0368 22 -88.6339 23 -89.0347 24 -76.0160 25 -75.9728
26 -75.8707 27 -75.8463 28 -75.8609 29 -75.8716 30 -76.8851
31 -32.9395 32 -39.2122 33 -39.1707 34 -39.2349 35 -39.2171
36 -40.1033 37 -40.6248 38 -40.1061
E-fermi : 0.5494 XC(G=0): -5.5870 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3642 2.00000
2 -20.5977 2.00000
3 -20.3141 2.00000
4 -20.2291 2.00000
5 -20.0762 2.00000
6 -20.0551 2.00000
7 -19.5670 2.00000
8 -11.2680 2.00000
9 -10.7816 2.00000
10 -10.2835 2.00000
11 -9.7158 2.00000
12 -9.3858 2.00000
13 -9.2466 2.00000
14 -9.2015 2.00000
15 -8.9654 2.00000
16 -8.8376 2.00000
17 -8.7095 2.00000
18 -8.4774 2.00000
19 -8.1751 2.00000
20 -8.0403 2.00000
21 -8.0281 2.00000
22 -7.8291 2.00000
23 -7.5226 2.00000
24 -7.1858 2.00000
25 -7.0423 2.00000
26 -6.7700 2.00000
27 -6.4913 2.00000
28 -6.2991 2.00000
29 -6.2465 2.00000
30 -5.8946 2.00000
31 -5.6479 2.00000
32 -5.5959 2.00000
33 -5.3411 2.00000
34 -5.2375 2.00000
35 -5.0589 2.00000
36 -4.6638 2.00000
37 -4.6179 2.00000
38 -4.4653 2.00000
39 -4.3998 2.00000
40 -4.0243 2.00000
41 -3.9039 2.00000
42 -3.8857 2.00000
43 -3.8271 2.00000
44 -3.7167 2.00000
45 -3.6247 2.00000
46 -3.5744 2.00000
47 -3.4803 2.00000
48 -3.4677 2.00000
49 -3.3800 2.00000
50 -3.1878 2.00000
51 -2.9861 2.00000
52 -2.9695 2.00000
53 -2.8559 2.00000
54 -2.6281 2.00000
55 -2.4817 2.00000
56 -2.4313 2.00000
57 -2.2335 2.00000
58 -2.1187 2.00000
59 -2.0447 2.00000
60 -1.9140 2.00000
61 -1.6408 2.00000
62 -1.5484 2.00000
63 -1.4618 2.00000
64 -1.3926 2.00000
65 -1.2075 2.00000
66 -1.1377 2.00000
67 -0.8467 2.00000
68 -0.5470 2.00000
69 -0.4536 2.00000
70 -0.2872 2.00000
71 0.0357 2.00170
72 0.3819 1.99800
73 1.3919 -0.00000
74 1.4612 -0.00000
75 1.6099 -0.00000
76 1.6486 -0.00000
77 1.8305 -0.00000
78 1.8574 -0.00000
79 1.9910 -0.00000
80 2.0720 -0.00000
81 2.2135 -0.00000
82 2.4375 -0.00000
83 2.6806 -0.00000
84 2.8416 -0.00000
85 3.0065 -0.00000
86 3.2229 -0.00000
87 3.2817 -0.00000
88 3.3506 -0.00000
89 3.3670 -0.00000
90 3.4346 -0.00000
91 3.6110 -0.00000
92 3.6721 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.3640 2.00000
2 -20.4455 2.00000
3 -20.4342 2.00000
4 -20.3138 2.00000
5 -20.2291 2.00000
6 -19.7199 2.00000
7 -19.6951 2.00000
8 -10.8850 2.00000
9 -10.6877 2.00000
10 -10.4947 2.00000
11 -10.0526 2.00000
12 -9.8994 2.00000
13 -9.5149 2.00000
14 -9.3330 2.00000
15 -9.0217 2.00000
16 -8.6421 2.00000
17 -8.4123 2.00000
18 -8.2708 2.00000
19 -8.2607 2.00000
20 -8.0610 2.00000
21 -7.7871 2.00000
22 -7.4286 2.00000
23 -7.3686 2.00000
24 -7.2197 2.00000
25 -7.0907 2.00000
26 -6.7060 2.00000
27 -6.4073 2.00000
28 -6.3912 2.00000
29 -6.3524 2.00000
30 -5.9902 2.00000
31 -5.7887 2.00000
32 -5.4835 2.00000
33 -5.2623 2.00000
34 -5.0565 2.00000
35 -4.7032 2.00000
36 -4.5956 2.00000
37 -4.2726 2.00000
38 -4.2665 2.00000
39 -4.2105 2.00000
40 -4.0839 2.00000
41 -4.0166 2.00000
42 -3.8448 2.00000
43 -3.8032 2.00000
44 -3.7541 2.00000
45 -3.6580 2.00000
46 -3.6304 2.00000
47 -3.5387 2.00000
48 -3.4446 2.00000
49 -3.2525 2.00000
50 -3.2416 2.00000
51 -2.9743 2.00000
52 -2.8590 2.00000
53 -2.7871 2.00000
54 -2.7161 2.00000
55 -2.6080 2.00000
56 -2.5791 2.00000
57 -2.3722 2.00000
58 -2.2078 2.00000
59 -2.0460 2.00000
60 -2.0376 2.00000
61 -2.0193 2.00000
62 -1.8890 2.00000
63 -1.7569 2.00000
64 -1.5721 2.00000
65 -1.4144 2.00000
66 -1.1900 2.00000
67 -1.1859 2.00000
68 -1.1199 2.00000
69 -1.0617 2.00000
70 -0.7233 2.00000
71 -0.4810 2.00000
72 -0.3785 2.00000
73 1.4500 -0.00000
74 1.5039 -0.00000
75 1.6879 -0.00000
76 1.8272 -0.00000
77 2.1032 -0.00000
78 2.2625 -0.00000
79 2.3873 -0.00000
80 2.8155 -0.00000
81 2.9330 -0.00000
82 3.0418 -0.00000
83 3.2439 -0.00000
84 3.3356 -0.00000
85 3.4558 -0.00000
86 3.4971 -0.00000
87 3.6514 -0.00000
88 3.6858 -0.00000
89 3.8439 -0.00000
90 3.8819 -0.00000
91 3.9586 -0.00000
92 4.2425 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.3639 2.00000
2 -20.5667 2.00000
3 -20.3018 2.00000
4 -20.2393 2.00000
5 -20.0743 2.00000
6 -20.0533 2.00000
7 -19.6096 2.00000
8 -10.8113 2.00000
9 -10.4085 2.00000
10 -10.0145 2.00000
11 -9.6833 2.00000
12 -9.4138 2.00000
13 -9.3165 2.00000
14 -9.2127 2.00000
15 -9.1376 2.00000
16 -9.1171 2.00000
17 -8.9075 2.00000
18 -8.8022 2.00000
19 -8.4727 2.00000
20 -8.2519 2.00000
21 -8.2222 2.00000
22 -7.9119 2.00000
23 -7.6270 2.00000
24 -7.2269 2.00000
25 -7.1003 2.00000
26 -6.9214 2.00000
27 -6.4865 2.00000
28 -6.3436 2.00000
29 -6.1197 2.00000
30 -5.7812 2.00000
31 -5.7488 2.00000
32 -5.7063 2.00000
33 -5.6286 2.00000
34 -5.3845 2.00000
35 -4.9672 2.00000
36 -4.8796 2.00000
37 -4.6798 2.00000
38 -4.5592 2.00000
39 -4.4451 2.00000
40 -4.4270 2.00000
41 -4.3682 2.00000
42 -4.1402 2.00000
43 -3.9455 2.00000
44 -3.7343 2.00000
45 -3.6858 2.00000
46 -3.5413 2.00000
47 -3.4056 2.00000
48 -3.3686 2.00000
49 -3.2763 2.00000
50 -3.0801 2.00000
51 -2.7718 2.00000
52 -2.6755 2.00000
53 -2.6282 2.00000
54 -2.4746 2.00000
55 -2.2812 2.00000
56 -2.0622 2.00000
57 -1.8837 2.00000
58 -1.7531 2.00000
59 -1.6479 2.00000
60 -1.6084 2.00000
61 -1.5563 2.00000
62 -1.2851 2.00000
63 -1.2043 2.00000
64 -1.0837 2.00000
65 -0.9501 2.00000
66 -0.7756 2.00000
67 -0.6788 2.00000
68 -0.6245 2.00000
69 -0.5846 2.00000
70 -0.3532 2.00000
71 -0.2133 2.00000
72 -0.1051 2.00004
73 1.5626 -0.00000
74 1.6302 -0.00000
75 2.0933 -0.00000
76 2.2034 -0.00000
77 2.3221 -0.00000
78 2.3992 -0.00000
79 2.4485 -0.00000
80 2.5130 -0.00000
81 2.6098 -0.00000
82 2.7287 -0.00000
83 2.7886 -0.00000
84 3.0073 -0.00000
85 3.2262 -0.00000
86 3.3304 -0.00000
87 3.4036 -0.00000
88 3.4670 -0.00000
89 3.5572 -0.00000
90 3.8113 -0.00000
91 3.9029 -0.00000
92 3.9456 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.3635 2.00000
2 -20.4216 2.00000
3 -20.4104 2.00000
4 -20.3014 2.00000
5 -20.2392 2.00000
6 -19.7475 2.00000
7 -19.7225 2.00000
8 -10.4713 2.00000
9 -10.2616 2.00000
10 -10.1315 2.00000
11 -9.7734 2.00000
12 -9.7181 2.00000
13 -9.4504 2.00000
14 -9.3327 2.00000
15 -9.1396 2.00000
16 -8.9667 2.00000
17 -8.9252 2.00000
18 -8.9031 2.00000
19 -8.8307 2.00000
20 -8.3331 2.00000
21 -8.3111 2.00000
22 -8.1447 2.00000
23 -7.6267 2.00000
24 -7.1472 2.00000
25 -7.1274 2.00000
26 -6.5987 2.00000
27 -6.3265 2.00000
28 -5.9439 2.00000
29 -5.7175 2.00000
30 -5.6318 2.00000
31 -5.4615 2.00000
32 -5.3389 2.00000
33 -5.3146 2.00000
34 -5.0990 2.00000
35 -4.9137 2.00000
36 -4.7363 2.00000
37 -4.5755 2.00000
38 -4.4843 2.00000
39 -4.3193 2.00000
40 -4.2522 2.00000
41 -4.0555 2.00000
42 -4.0364 2.00000
43 -4.0071 2.00000
44 -3.9607 2.00000
45 -3.7886 2.00000
46 -3.6993 2.00000
47 -3.4113 2.00000
48 -3.3116 2.00000
49 -3.2837 2.00000
50 -3.1459 2.00000
51 -3.0928 2.00000
52 -3.0168 2.00000
53 -2.8881 2.00000
54 -2.7182 2.00000
55 -2.6786 2.00000
56 -2.5163 2.00000
57 -2.3260 2.00000
58 -2.1461 2.00000
59 -2.0572 2.00000
60 -1.9393 2.00000
61 -1.7366 2.00000
62 -1.5147 2.00000
63 -1.4581 2.00000
64 -1.3770 2.00000
65 -1.2535 2.00000
66 -1.0371 2.00000
67 -0.9570 2.00000
68 -0.8528 2.00000
69 -0.6182 2.00000
70 -0.4994 2.00000
71 -0.3450 2.00000
72 -0.0687 2.00011
73 1.7575 -0.00000
74 2.0755 -0.00000
75 2.4427 -0.00000
76 2.5326 -0.00000
77 2.5767 -0.00000
78 2.7373 -0.00000
79 2.7823 -0.00000
80 2.9136 -0.00000
81 3.0307 -0.00000
82 3.0985 -0.00000
83 3.3279 -0.00000
84 3.4486 -0.00000
85 3.5453 -0.00000
86 3.6243 -0.00000
87 3.7977 -0.00000
88 3.9122 -0.00000
89 4.0195 -0.00000
90 4.1019 -0.00000
91 4.1391 -0.00000
92 4.2641 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.051 26.583 0.001 0.001 -0.000 0.001 0.001 -0.000
26.583 37.098 0.001 0.001 -0.000 0.002 0.002 -0.000
0.001 0.001 4.274 -0.000 -0.000 7.970 -0.001 -0.000
0.001 0.001 -0.000 4.274 -0.000 -0.001 7.970 -0.000
-0.000 -0.000 -0.000 -0.000 4.274 -0.000 -0.000 7.969
0.001 0.002 7.970 -0.001 -0.000 14.870 -0.001 -0.000
0.001 0.002 -0.001 7.970 -0.000 -0.001 14.870 -0.000
-0.000 -0.000 -0.000 -0.000 7.969 -0.000 -0.000 14.869
total augmentation occupancy for first ion, spin component: 1
5.570 -2.086 0.021 0.041 -0.002 -0.007 -0.012 0.000
-2.086 0.894 -0.022 -0.037 0.003 0.006 0.009 -0.000
0.021 -0.022 2.975 0.001 0.014 -0.667 0.002 -0.005
0.041 -0.037 0.001 2.905 -0.002 0.002 -0.652 0.001
-0.002 0.003 0.014 -0.002 2.916 -0.005 0.001 -0.648
-0.007 0.006 -0.667 0.002 -0.005 0.158 -0.001 0.002
-0.012 0.009 0.002 -0.652 0.001 -0.001 0.154 -0.000
0.000 -0.000 -0.005 0.001 -0.648 0.002 -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 54.17790 54.17790 54.17790
Ewald 13303.59090-16055.07969 13300.84363 45.93942 59.58433 -93.09939
Hartree 14754.69824-13536.54719 14649.84026 -1.00095 21.37957 -12.34106
E(xc) -533.88757 -534.86436 -532.92791 0.20744 0.09672 -0.18234
Local -29858.40007 27757.45875-29729.12085 -37.28316 -69.60300 90.34730
n-local 695.77190 693.55691 687.21850 1.13003 0.07951 -4.80800
augment -87.30563 -83.33309 -86.24799 -0.56854 -0.50068 1.31193
Kinetic 1673.45729 1699.45419 1651.27565 -9.15275 -10.88581 19.01268
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.1029579 -5.1765821 -4.9408053 -0.7285045 0.1506420 0.2411263
in kB 3.2038866 -7.8865973 -7.5273880 -1.1098871 0.2295052 0.3673594
external PRESSURE = -4.0700329 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
-----------------------------------------------------------------------------------------------
-.382E-01 0.930E+02 0.322E+01 0.865E-01 -.932E+02 -.345E+01 -.457E-01 0.213E+00 0.224E+00 0.328E-03 0.232E-03 -.137E-03
-.650E+00 0.993E+01 0.958E-01 0.668E+00 -.991E+01 -.199E+00 -.342E-01 0.168E-01 0.104E+00 0.512E-04 0.269E-03 0.374E-03
0.615E+00 0.909E+02 -.365E+01 -.546E+00 -.913E+02 0.378E+01 -.102E+00 0.438E+00 -.119E+00 0.263E-03 0.336E-04 -.535E-03
0.970E+00 0.774E+01 0.187E+01 -.828E+00 -.778E+01 -.141E+01 -.158E+00 0.291E-01 -.472E+00 -.388E-03 0.843E-04 -.276E-03
0.229E+02 -.318E+03 0.342E+02 -.220E+02 0.320E+03 -.324E+02 -.883E+00 -.169E+01 -.169E+01 -.680E-03 -.377E-04 -.616E-03
-.143E+02 -.323E+03 -.398E+02 0.130E+02 0.325E+03 0.380E+02 0.133E+01 -.237E+01 0.183E+01 -.113E-02 -.213E-03 0.439E-03
-.274E+01 -.169E+03 -.889E+01 0.291E+01 0.169E+03 0.792E+01 -.255E+00 0.137E+00 0.908E+00 -.376E-03 -.709E-03 0.175E-03
-.295E+01 -.185E+03 0.135E+02 0.277E+01 0.184E+03 -.115E+02 0.193E+00 0.475E+00 -.197E+01 -.706E-03 -.111E-02 -.393E-03
-.133E+01 -.759E+02 -.111E+01 0.136E+01 0.765E+02 0.816E+00 -.217E-01 -.686E+00 0.285E+00 -.305E-03 0.299E-03 0.147E-03
0.210E+01 0.188E+03 0.499E+02 -.212E+01 -.187E+03 -.516E+02 0.517E-01 -.139E+01 0.170E+01 0.416E-03 0.111E-02 0.340E-03
0.680E+00 -.837E+02 -.299E+01 -.940E+00 0.833E+02 0.249E+01 0.211E+00 0.375E+00 0.503E+00 -.492E-03 0.180E-03 -.852E-04
0.180E+01 0.188E+03 -.507E+02 -.191E+01 -.187E+03 0.524E+02 0.109E+00 -.135E+01 -.173E+01 0.515E-03 0.983E-03 0.828E-04
0.151E+00 0.943E+02 0.294E+01 -.180E+00 -.944E+02 -.316E+01 0.143E-01 0.197E+00 0.184E+00 -.344E-03 -.655E-03 0.233E-03
0.633E+00 0.135E+02 -.107E+01 -.616E+00 -.133E+02 0.669E+00 -.250E-01 -.180E+00 0.404E+00 -.126E-03 0.242E-03 0.339E-03
-.434E+00 0.928E+02 -.301E+01 0.394E+00 -.931E+02 0.328E+01 0.395E-01 0.325E+00 -.261E+00 -.236E-03 0.202E-03 -.555E-03
-.117E+01 0.116E+02 0.400E+00 0.973E+00 -.114E+02 -.250E+00 0.200E+00 -.233E+00 -.142E+00 0.201E-03 0.717E-03 -.451E-03
-.380E+02 -.249E+03 0.137E+02 0.409E+02 0.247E+03 -.135E+02 -.282E+01 0.164E+01 -.242E+00 0.974E-04 -.421E-03 0.813E-03
0.885E+01 -.122E+03 0.512E+02 -.905E+01 0.121E+03 -.517E+02 0.168E+00 0.142E+01 0.531E+00 0.125E-02 -.762E-03 -.121E-02
-.142E+01 -.167E+03 0.495E+01 0.161E+01 0.168E+03 -.432E+01 -.156E+00 -.432E+00 -.618E+00 -.561E-03 -.677E-03 -.439E-03
0.180E+01 -.700E+02 -.757E+00 -.176E+01 0.705E+02 0.569E+00 -.729E-01 -.501E+00 0.188E+00 0.498E-03 -.175E-03 0.324E-03
0.173E+01 0.188E+03 0.497E+02 -.181E+01 -.187E+03 -.513E+02 0.719E-01 -.139E+01 0.165E+01 0.134E-04 0.942E-03 0.819E-03
-.445E+00 -.761E+02 -.121E+01 0.715E+00 0.760E+02 0.108E+01 -.250E+00 0.168E+00 0.891E-01 -.893E-04 0.649E-03 0.831E-05
0.178E+01 0.189E+03 -.502E+02 -.181E+01 -.188E+03 0.518E+02 0.385E-01 -.147E+01 -.165E+01 -.232E-03 0.753E-03 0.205E-03
-.372E+02 -.430E+03 0.564E+01 0.665E+02 0.452E+03 -.145E+02 -.292E+02 -.213E+02 0.872E+01 0.314E-02 0.149E-01 -.152E-01
0.146E+02 -.631E+03 0.103E+02 -.187E+02 0.654E+03 -.403E+02 0.408E+01 -.231E+02 0.300E+02 0.195E-02 0.651E-02 0.165E-01
-.257E+02 0.616E+03 0.508E+02 0.494E+02 -.637E+03 -.573E+02 -.236E+02 0.211E+02 0.638E+01 0.815E-02 0.335E-02 0.191E-02
-.260E+02 0.609E+03 -.502E+02 0.496E+02 -.630E+03 0.560E+02 -.235E+02 0.205E+02 -.574E+01 0.656E-02 0.276E-02 0.183E-02
-.262E+02 0.618E+03 0.510E+02 0.500E+02 -.640E+03 -.577E+02 -.237E+02 0.213E+02 0.659E+01 0.723E-02 0.905E-02 0.497E-02
-.260E+02 0.614E+03 -.503E+02 0.496E+02 -.635E+03 0.565E+02 -.236E+02 0.211E+02 -.613E+01 0.522E-02 0.109E-02 0.525E-03
-.178E+02 -.649E+03 0.763E+02 0.120E+02 0.661E+03 -.116E+03 0.564E+01 -.121E+02 0.391E+02 0.146E-01 -.634E-02 0.508E-02
0.659E+02 -.226E+03 -.369E+02 -.677E+02 0.223E+03 0.387E+02 0.182E+01 0.290E+01 -.183E+01 0.186E-02 0.245E-02 -.155E-02
0.425E+02 0.107E+03 -.302E+02 -.479E+02 -.107E+03 0.349E+02 0.539E+01 0.721E+00 -.463E+01 0.432E-05 0.415E-03 0.125E-03
0.417E+02 0.106E+03 0.297E+02 -.470E+02 -.107E+03 -.344E+02 0.532E+01 0.753E+00 0.460E+01 -.253E-04 0.461E-03 -.267E-03
0.428E+02 0.107E+03 -.307E+02 -.483E+02 -.108E+03 0.355E+02 0.544E+01 0.705E+00 -.470E+01 0.300E-03 0.699E-03 0.758E-04
0.425E+02 0.106E+03 0.302E+02 -.479E+02 -.107E+03 -.349E+02 0.538E+01 0.704E+00 0.464E+01 -.291E-03 0.399E-03 -.389E-03
0.300E+02 -.101E+03 -.760E+02 -.331E+02 0.101E+03 0.836E+02 0.309E+01 -.195E+00 -.758E+01 0.600E-03 0.977E-04 -.690E-03
-.637E+02 -.130E+03 -.437E+02 0.702E+02 0.132E+03 0.485E+02 -.640E+01 -.267E+01 -.463E+01 -.157E-02 -.938E-03 -.166E-02
0.530E+02 -.687E+02 -.572E+02 -.587E+02 0.694E+02 0.630E+02 0.557E+01 -.684E+00 -.573E+01 -.200E-03 0.607E-03 0.494E-04
-----------------------------------------------------------------------------------------------
0.906E+02 -.235E+02 -.588E+02 -.284E-13 -.213E-12 0.142E-13 -.906E+02 0.235E+02 0.588E+02 0.455E-01 0.374E-01 0.109E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.32603 6.25869 1.98025 0.003131 -0.038913 -0.012156
1.34400 8.20648 0.65030 -0.016586 0.028611 0.001096
3.23826 6.27980 3.37981 -0.032910 -0.010604 0.015804
3.26227 8.23942 4.70763 -0.016995 -0.011343 -0.008377
1.24391 14.19318 1.55204 0.006235 0.017633 0.084412
2.34803 14.28005 4.04180 0.013953 -0.020340 0.013886
1.36914 11.99842 0.70255 -0.079465 0.000723 -0.064979
3.22682 12.15412 4.70725 0.008159 -0.032182 0.030541
1.34300 10.10118 2.05868 0.008275 -0.009203 -0.012569
1.31518 4.27048 0.65842 0.033049 -0.024003 -0.003099
3.28557 10.19189 3.36350 -0.049073 -0.020122 0.005897
3.23187 4.28397 4.69562 0.002155 -0.017569 -0.026044
5.15462 6.24343 1.99639 -0.014105 0.005330 -0.035201
5.16467 8.17961 0.65687 -0.007614 -0.023242 0.001878
7.07558 6.25914 3.37632 -0.000513 -0.023141 0.009644
7.07744 8.19746 4.71969 -0.000643 -0.025302 0.008724
0.04407 14.01086 3.55008 0.107669 0.081221 -0.078506
5.19308 12.08567 0.60718 -0.027983 0.114082 0.006771
7.14154 12.04366 4.70673 0.030523 0.023805 0.017120
5.17544 10.13368 1.96062 -0.032371 0.005553 0.000715
5.15073 4.26635 0.65976 -0.007354 -0.036493 -0.000967
7.06363 10.11873 3.36470 0.019977 -0.001831 -0.041505
7.06512 4.26866 4.69052 0.011267 -0.014255 0.003812
5.32442 13.42103 1.63488 0.106368 -0.083262 -0.118360
6.68175 15.29396 3.89257 -0.026165 0.047170 -0.042673
1.38012 2.95496 1.72436 0.020072 0.044774 -0.049693
3.29415 2.99005 3.60433 0.037191 0.034429 0.080762
5.21041 2.94291 1.71672 0.118672 0.060308 -0.123882
7.12455 2.96162 3.61470 0.038149 0.045756 0.070296
3.68169 16.07825 1.77142 -0.118793 -0.109959 -0.050385
2.81567 15.20761 2.32602 -0.000931 -0.024666 -0.014251
0.61059 2.88435 2.36522 -0.000621 -0.018689 0.046193
2.52581 2.91407 2.96063 -0.010993 0.002735 -0.015414
4.44454 2.87572 2.35773 -0.075669 0.001026 0.105440
6.35654 2.89357 2.97220 -0.019890 -0.026388 -0.047691
6.32814 15.29285 4.80128 0.003691 0.029063 0.046032
4.41821 16.37786 2.33456 0.053585 -0.010452 0.141883
4.63209 13.48172 2.32224 -0.083449 0.039741 0.054845
-----------------------------------------------------------------------------------
total drift: -0.009255 -0.002598 -0.013353
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -208.0022110390 eV
energy without entropy= -208.0042773479 energy(sigma->0) = -208.00289981
d Force = 0.1453663E-02[-0.914E-04, 0.300E-02] d Energy = 0.1416671E-02 0.370E-04
d Force =-0.6772046E+01[-0.677E+01,-0.678E+01] d Ewald =-0.6772050E+01 0.415E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.6067548E-04 (-0.8923619E-01)
number of electron 143.9999955 magnetization
augmentation part -0.5729066 magnetization
free energy = -0.208002151740E+03 energy without entropy= -0.208004217440E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 2) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.3007262E-02 (-0.3266789E-02)
number of electron 143.9999955 magnetization
augmentation part -0.5739926 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8538
0.8538
free energy = -0.208005159002E+03 energy without entropy= -0.208007224251E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 3) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) : 0.8447326E-04 (-0.5622824E-04)
number of electron 143.9999955 magnetization
augmentation part -0.5729975 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4370
1.1036 1.7703
free energy = -0.208005074528E+03 energy without entropy= -0.208007139655E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 4) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.2000412E-04 (-0.3357722E-04)
number of electron 143.9999955 magnetization
augmentation part -0.5732820 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3294
2.1501 1.0133 0.8249
free energy = -0.208005054524E+03 energy without entropy= -0.208007119918E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 5) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.1863319E-04 (-0.1557933E-04)
number of electron 143.9999955 magnetization
augmentation part -0.5731528 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2899
2.2833 0.8695 1.0035 1.0035
free energy = -0.208005073157E+03 energy without entropy= -0.208007138355E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 6) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) : 0.1038137E-05 (-0.2885329E-05)
number of electron 143.9999955 magnetization
augmentation part -0.5731528 magnetization
free energy = -0.208005072119E+03 energy without entropy= -0.208007137221E+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 -88.6336 2 -88.6656 3 -88.6411 4 -88.6766 5 -88.3921
6 -88.4080 7 -88.5485 8 -88.6122 9 -88.5510 10 -89.0230
11 -88.6786 12 -89.0252 13 -88.6236 14 -88.6272 15 -88.6318
16 -88.6434 17 -89.0988 18 -89.1265 19 -88.5071 20 -88.5807
21 -89.0313 22 -88.6305 23 -89.0297 24 -76.0165 25 -75.9714
26 -75.8758 27 -75.8568 28 -75.8681 29 -75.8723 30 -76.8920
31 -32.9343 32 -39.2058 33 -39.1641 34 -39.2073 35 -39.2006
36 -40.1098 37 -40.6253 38 -40.0814
E-fermi : 0.5514 XC(G=0): -5.5862 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3741 2.00000
2 -20.5977 2.00000
3 -20.3074 2.00000
4 -20.2269 2.00000
5 -20.0762 2.00000
6 -20.0563 2.00000
7 -19.5688 2.00000
8 -11.2660 2.00000
9 -10.7802 2.00000
10 -10.2824 2.00000
11 -9.7147 2.00000
12 -9.3863 2.00000
13 -9.2444 2.00000
14 -9.1998 2.00000
15 -8.9636 2.00000
16 -8.8362 2.00000
17 -8.7087 2.00000
18 -8.4753 2.00000
19 -8.1737 2.00000
20 -8.0360 2.00000
21 -8.0266 2.00000
22 -7.8289 2.00000
23 -7.5208 2.00000
24 -7.1850 2.00000
25 -7.0399 2.00000
26 -6.7683 2.00000
27 -6.4909 2.00000
28 -6.2980 2.00000
29 -6.2466 2.00000
30 -5.8962 2.00000
31 -5.6479 2.00000
32 -5.5986 2.00000
33 -5.3417 2.00000
34 -5.2373 2.00000
35 -5.0609 2.00000
36 -4.6643 2.00000
37 -4.6236 2.00000
38 -4.4699 2.00000
39 -4.4013 2.00000
40 -4.0232 2.00000
41 -3.9083 2.00000
42 -3.8901 2.00000
43 -3.8266 2.00000
44 -3.7178 2.00000
45 -3.6256 2.00000
46 -3.5787 2.00000
47 -3.4825 2.00000
48 -3.4711 2.00000
49 -3.3816 2.00000
50 -3.1862 2.00000
51 -2.9836 2.00000
52 -2.9677 2.00000
53 -2.8586 2.00000
54 -2.6273 2.00000
55 -2.4794 2.00000
56 -2.4301 2.00000
57 -2.2308 2.00000
58 -2.1167 2.00000
59 -2.0424 2.00000
60 -1.9101 2.00000
61 -1.6396 2.00000
62 -1.5463 2.00000
63 -1.4612 2.00000
64 -1.3902 2.00000
65 -1.2047 2.00000
66 -1.1350 2.00000
67 -0.8438 2.00000
68 -0.5453 2.00000
69 -0.4505 2.00000
70 -0.2839 2.00000
71 0.0373 2.00168
72 0.3840 1.99802
73 1.3941 -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 54.17790 54.17790 54.17790
Ewald 13308.78622-16061.51172 13307.93454 45.14126 60.48195 -92.73335
Hartree 14760.95075-13543.36474 14656.42624 -1.34072 21.54877 -12.52964
E(xc) -533.88937 -534.86634 -532.92316 0.20626 0.09585 -0.18052
Local -29870.32323 27770.80925-29742.66192 -36.19648 -70.58147 90.36614
n-local 695.90691 693.67043 687.35784 1.08818 0.15095 -4.79154
augment -87.29105 -83.33975 -86.26768 -0.56323 -0.51133 1.30144
Kinetic 1673.67500 1699.48019 1651.02775 -8.97348 -11.01184 18.85323
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.9931256 -4.9448000 -4.9285034 -0.6381963 0.1728843 0.2857651
in kB 3.0365555 -7.5334739 -7.5086458 -0.9723013 0.2633917 0.4353672
external PRESSURE = -4.0018547 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)
-----------------------------------------------------------------------------------
1.32622 6.25846 1.98017 -0.000301 -0.034726 -0.014644
1.34321 8.20634 0.65034 -0.016364 0.024803 -0.006003
3.23798 6.27947 3.37914 -0.030754 -0.008165 0.022150
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1.24165 14.19223 1.55138 0.009212 0.017816 0.080255
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1.34129 10.10066 2.05820 0.009219 -0.011351 -0.017270
1.31730 4.27068 0.65898 0.027155 -0.009257 -0.025101
3.28295 10.19194 3.36232 -0.046389 -0.025284 0.014474
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0.04157 14.01132 3.54870 0.095902 0.067392 -0.058441
5.19199 12.08625 0.60497 -0.033749 0.092657 0.000538
7.14037 12.04130 4.70555 0.029841 0.046886 0.007405
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6.68222 15.29648 3.89523 -0.010191 0.033478 -0.084918
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3.29634 2.99045 3.60603 0.003810 0.001993 0.011841
5.21422 2.94565 1.71637 0.013852 0.010116 -0.004760
7.12676 2.96190 3.61594 -0.010171 0.018700 0.009480
3.68183 16.07244 1.77372 -0.083593 -0.066769 -0.059880
2.81272 15.20573 2.32691 -0.024788 -0.057428 0.005111
0.61277 2.88449 2.36648 0.027517 -0.013849 0.021352
2.52732 2.91545 2.96073 0.025376 0.001762 0.010904
4.44599 2.87741 2.35989 0.016350 0.008029 0.032396
6.35836 2.89429 2.97098 0.028405 -0.020274 -0.008521
6.33341 15.29558 4.80498 -0.011668 0.029503 0.080455
4.41597 16.37219 2.34035 0.047750 -0.011293 0.127744
4.63372 13.48777 2.31879 -0.012799 0.030440 -0.019596
-----------------------------------------------------------------------------------
total drift: -0.010458 -0.007471 -0.005495
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -208.0050721193 eV
energy without entropy= -208.0071372206 energy(sigma->0) = -208.00576049
d Force = 0.2907450E-02[ 0.206E-02, 0.376E-02] d Energy = 0.2861080E-02 0.464E-04
d Force =-0.5854197E+01[-0.585E+01,-0.586E+01] d Ewald =-0.5854202E+01 0.530E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.002861 1 .order -0.002907 -0.003758 -0.002057
(g-gl).g = 0.126E-01 g.g = 0.127E-01 gl.gl = 0.160E-01
g(Force) = 0.127E-01 g(Stress)= 0.000E+00 ortho =-0.283E-03
gamma = 0.78680
trial = 0.30208
opt step = 0.66733 (harmonic = 0.66733) maximal distance =0.01334631
next E = -208.006362 (d E = -0.00415)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.3075637E-02 (-0.1304656E+00)
number of electron 143.9999935 magnetization
augmentation part -0.5741003 magnetization
free energy = -0.208001997521E+03 energy without entropy= -0.208004061868E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 2) ---------------------------------------
eigenvalue-minimisations : 812
total energy-change (2. order) :-0.4396150E-02 (-0.4773301E-02)
number of electron 143.9999935 magnetization
augmentation part -0.5755149 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8536
0.8536
free energy = -0.208006393671E+03 energy without entropy= -0.208008457498E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 3) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) : 0.1270066E-03 (-0.8098718E-04)
number of electron 143.9999935 magnetization
augmentation part -0.5743397 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4465
1.0978 1.7952
free energy = -0.208006266664E+03 energy without entropy= -0.208008330357E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 4) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.3006341E-04 (-0.5025091E-04)
number of electron 143.9999935 magnetization
augmentation part -0.5746884 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3275
2.1504 1.0134 0.8186
free energy = -0.208006236601E+03 energy without entropy= -0.208008300616E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 5) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.2634095E-04 (-0.2301625E-04)
number of electron 143.9999935 magnetization
augmentation part -0.5745286 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2894
2.2815 0.8683 1.0038 1.0038
free energy = -0.208006262942E+03 energy without entropy= -0.208008326723E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 6) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1741802E-05 (-0.4442503E-05)
number of electron 143.9999935 magnetization
augmentation part -0.5745286 magnetization
free energy = -0.208006261200E+03 energy without entropy= -0.208008324869E+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 -88.6296 2 -88.6617 3 -88.6378 4 -88.6729 5 -88.3898
6 -88.4023 7 -88.5462 8 -88.6088 9 -88.5473 10 -89.0188
11 -88.6755 12 -89.0216 13 -88.6190 14 -88.6241 15 -88.6271
16 -88.6395 17 -89.0954 18 -89.1225 19 -88.5028 20 -88.5778
21 -89.0246 22 -88.6260 23 -89.0235 24 -76.0160 25 -75.9690
26 -75.8815 27 -75.8683 28 -75.8762 29 -75.8732 30 -76.8969
31 -32.9280 32 -39.1978 33 -39.1558 34 -39.1743 35 -39.1805
36 -40.1164 37 -40.6242 38 -40.0511
E-fermi : 0.5542 XC(G=0): -5.5873 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3836 2.00000
2 -20.5976 2.00000
3 -20.2995 2.00000
4 -20.2224 2.00000
5 -20.0762 2.00000
6 -20.0573 2.00000
7 -19.5707 2.00000
8 -11.2634 2.00000
9 -10.7781 2.00000
10 -10.2807 2.00000
11 -9.7125 2.00000
12 -9.3858 2.00000
13 -9.2413 2.00000
14 -9.1974 2.00000
15 -8.9611 2.00000
16 -8.8342 2.00000
17 -8.7073 2.00000
18 -8.4723 2.00000
19 -8.1717 2.00000
20 -8.0308 2.00000
21 -8.0238 2.00000
22 -7.8284 2.00000
23 -7.5182 2.00000
24 -7.1836 2.00000
25 -7.0367 2.00000
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31 -5.6476 2.00000
32 -5.6012 2.00000
33 -5.3420 2.00000
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35 -5.0629 2.00000
36 -4.6640 2.00000
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51 -2.9802 2.00000
52 -2.9651 2.00000
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55 -2.4763 2.00000
56 -2.4282 2.00000
57 -2.2271 2.00000
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60 -1.9049 2.00000
61 -1.6378 2.00000
62 -1.5434 2.00000
63 -1.4603 2.00000
64 -1.3871 2.00000
65 -1.2011 2.00000
66 -1.1315 2.00000
67 -0.8400 2.00000
68 -0.5430 2.00000
69 -0.4464 2.00000
70 -0.2797 2.00000
71 0.0395 2.00166
72 0.3867 1.99805
73 1.3970 -0.00000
74 1.4702 -0.00000
75 1.6164 -0.00000
76 1.6537 -0.00000
77 1.8351 -0.00000
78 1.8587 -0.00000
79 1.9935 -0.00000
80 2.0778 -0.00000
81 2.2212 -0.00000
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84 2.8495 -0.00000
85 3.0177 -0.00000
86 3.2290 -0.00000
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88 3.3595 -0.00000
89 3.3715 -0.00000
90 3.4404 -0.00000
91 3.6155 -0.00000
92 3.6796 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.3834 2.00000
2 -20.4443 2.00000
3 -20.4358 2.00000
4 -20.2993 2.00000
5 -20.2224 2.00000
6 -19.7147 2.00000
7 -19.7058 2.00000
8 -10.8838 2.00000
9 -10.6794 2.00000
10 -10.4905 2.00000
11 -10.0469 2.00000
12 -9.8993 2.00000
13 -9.5161 2.00000
14 -9.3258 2.00000
15 -9.0224 2.00000
16 -8.6379 2.00000
17 -8.4112 2.00000
18 -8.2691 2.00000
19 -8.2491 2.00000
20 -8.0553 2.00000
21 -7.7825 2.00000
22 -7.4243 2.00000
23 -7.3634 2.00000
24 -7.2173 2.00000
25 -7.0855 2.00000
26 -6.7025 2.00000
27 -6.4037 2.00000
28 -6.3905 2.00000
29 -6.3521 2.00000
30 -5.9921 2.00000
31 -5.7886 2.00000
32 -5.4937 2.00000
33 -5.2635 2.00000
34 -5.0640 2.00000
35 -4.7017 2.00000
36 -4.6080 2.00000
37 -4.2825 2.00000
38 -4.2783 2.00000
39 -4.2152 2.00000
40 -4.0814 2.00000
41 -4.0156 2.00000
42 -3.8478 2.00000
43 -3.8098 2.00000
44 -3.7605 2.00000
45 -3.6628 2.00000
46 -3.6285 2.00000
47 -3.5345 2.00000
48 -3.4447 2.00000
49 -3.2612 2.00000
50 -3.2448 2.00000
51 -2.9714 2.00000
52 -2.8550 2.00000
53 -2.7802 2.00000
54 -2.7116 2.00000
55 -2.6066 2.00000
56 -2.5767 2.00000
57 -2.3697 2.00000
58 -2.2071 2.00000
59 -2.0384 2.00000
60 -2.0311 2.00000
61 -2.0114 2.00000
62 -1.8832 2.00000
63 -1.7504 2.00000
64 -1.5643 2.00000
65 -1.4053 2.00000
66 -1.1849 2.00000
67 -1.1833 2.00000
68 -1.1148 2.00000
69 -1.0566 2.00000
70 -0.7140 2.00000
71 -0.4775 2.00000
72 -0.3773 2.00000
73 1.4555 -0.00000
74 1.5090 -0.00000
75 1.6995 -0.00000
76 1.8345 -0.00000
77 2.1109 -0.00000
78 2.2700 -0.00000
79 2.3897 -0.00000
80 2.8206 -0.00000
81 2.9410 -0.00000
82 3.0449 -0.00000
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84 3.3379 -0.00000
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86 3.5065 -0.00000
87 3.6610 -0.00000
88 3.6958 -0.00000
89 3.8511 -0.00000
90 3.8841 -0.00000
91 3.9645 -0.00000
92 4.2494 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.3832 2.00000
2 -20.5662 2.00000
3 -20.2855 2.00000
4 -20.2343 2.00000
5 -20.0742 2.00000
6 -20.0554 2.00000
7 -19.6139 2.00000
8 -10.8067 2.00000
9 -10.4044 2.00000
10 -10.0115 2.00000
11 -9.6792 2.00000
12 -9.4095 2.00000
13 -9.3119 2.00000
14 -9.2104 2.00000
15 -9.1324 2.00000
16 -9.1141 2.00000
17 -8.9046 2.00000
18 -8.7991 2.00000
19 -8.4673 2.00000
20 -8.2501 2.00000
21 -8.2239 2.00000
22 -7.9089 2.00000
23 -7.6254 2.00000
24 -7.2225 2.00000
25 -7.0963 2.00000
26 -6.9166 2.00000
27 -6.4828 2.00000
28 -6.3397 2.00000
29 -6.1157 2.00000
30 -5.7772 2.00000
31 -5.7452 2.00000
32 -5.7078 2.00000
33 -5.6294 2.00000
34 -5.3843 2.00000
35 -4.9705 2.00000
36 -4.8823 2.00000
37 -4.6839 2.00000
38 -4.5710 2.00000
39 -4.4533 2.00000
40 -4.4362 2.00000
41 -4.3695 2.00000
42 -4.1454 2.00000
43 -3.9451 2.00000
44 -3.7421 2.00000
45 -3.6910 2.00000
46 -3.5431 2.00000
47 -3.4139 2.00000
48 -3.3792 2.00000
49 -3.2795 2.00000
50 -3.0813 2.00000
51 -2.7673 2.00000
52 -2.6716 2.00000
53 -2.6264 2.00000
54 -2.4717 2.00000
55 -2.2778 2.00000
56 -2.0545 2.00000
57 -1.8796 2.00000
58 -1.7481 2.00000
59 -1.6420 2.00000
60 -1.6020 2.00000
61 -1.5509 2.00000
62 -1.2792 2.00000
63 -1.1996 2.00000
64 -1.0813 2.00000
65 -0.9450 2.00000
66 -0.7699 2.00000
67 -0.6734 2.00000
68 -0.6198 2.00000
69 -0.5789 2.00000
70 -0.3491 2.00000
71 -0.2028 2.00000
72 -0.0995 2.00004
73 1.5669 -0.00000
74 1.6351 -0.00000
75 2.0998 -0.00000
76 2.2127 -0.00000
77 2.3239 -0.00000
78 2.4063 -0.00000
79 2.4542 -0.00000
80 2.5188 -0.00000
81 2.6164 -0.00000
82 2.7362 -0.00000
83 2.7955 -0.00000
84 3.0139 -0.00000
85 3.2314 -0.00000
86 3.3376 -0.00000
87 3.4131 -0.00000
88 3.4735 -0.00000
89 3.5645 -0.00000
90 3.8173 -0.00000
91 3.9106 -0.00000
92 3.9515 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.3829 2.00000
2 -20.4204 2.00000
3 -20.4115 2.00000
4 -20.2852 2.00000
5 -20.2342 2.00000
6 -19.7426 2.00000
7 -19.7334 2.00000
8 -10.4701 2.00000
9 -10.2530 2.00000
10 -10.1280 2.00000
11 -9.7658 2.00000
12 -9.7178 2.00000
13 -9.4495 2.00000
14 -9.3245 2.00000
15 -9.1383 2.00000
16 -8.9574 2.00000
17 -8.9208 2.00000
18 -8.8991 2.00000
19 -8.8301 2.00000
20 -8.3356 2.00000
21 -8.3175 2.00000
22 -8.1403 2.00000
23 -7.6172 2.00000
24 -7.1423 2.00000
25 -7.1264 2.00000
26 -6.5973 2.00000
27 -6.3199 2.00000
28 -5.9404 2.00000
29 -5.7168 2.00000
30 -5.6290 2.00000
31 -5.4622 2.00000
32 -5.3388 2.00000
33 -5.3154 2.00000
34 -5.1053 2.00000
35 -4.9157 2.00000
36 -4.7400 2.00000
37 -4.5895 2.00000
38 -4.4880 2.00000
39 -4.3264 2.00000
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41 -4.0627 2.00000
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48 -3.3201 2.00000
49 -3.2897 2.00000
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54 -2.7170 2.00000
55 -2.6772 2.00000
56 -2.5125 2.00000
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61 -1.7293 2.00000
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63 -1.4522 2.00000
64 -1.3717 2.00000
65 -1.2428 2.00000
66 -1.0315 2.00000
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68 -0.8485 2.00000
69 -0.6100 2.00000
70 -0.4938 2.00000
71 -0.3413 2.00000
72 -0.0649 2.00011
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75 2.4514 -0.00000
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77 2.5831 -0.00000
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88 3.9178 -0.00000
89 4.0272 -0.00000
90 4.1081 -0.00000
91 4.1467 -0.00000
92 4.2714 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.050 26.582 0.001 0.001 -0.000 0.002 0.001 -0.000
26.582 37.096 0.001 0.001 -0.000 0.002 0.002 -0.000
0.001 0.001 4.274 -0.000 -0.000 7.970 -0.001 -0.000
0.001 0.001 -0.000 4.274 0.000 -0.001 7.969 0.000
-0.000 -0.000 -0.000 0.000 4.274 -0.000 0.000 7.969
0.002 0.002 7.970 -0.001 -0.000 14.869 -0.001 -0.000
0.001 0.002 -0.001 7.969 0.000 -0.001 14.869 0.000
-0.000 -0.000 -0.000 0.000 7.969 -0.000 0.000 14.869
total augmentation occupancy for first ion, spin component: 1
5.579 -2.091 0.018 0.042 0.001 -0.006 -0.012 -0.001
-2.091 0.897 -0.020 -0.038 0.001 0.005 0.009 0.000
0.018 -0.020 2.979 0.002 0.012 -0.668 0.001 -0.004
0.042 -0.038 0.002 2.908 -0.001 0.002 -0.653 0.000
0.001 0.001 0.012 -0.001 2.921 -0.005 0.000 -0.649
-0.006 0.005 -0.668 0.002 -0.005 0.158 -0.001 0.001
-0.012 0.009 0.001 -0.653 0.000 -0.001 0.154 -0.000
-0.001 0.000 -0.004 0.000 -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 54.17790 54.17790 54.17790
Ewald 13315.07995-16069.29258 13316.49604 44.17249 61.56402 -92.28795
Hartree 14768.50686-13551.63241 14664.38437 -1.75007 21.75450 -12.76072
E(xc) -533.89280 -534.87001 -532.91881 0.20481 0.09482 -0.17829
Local -29884.74981 27786.97275-29759.02801 -34.88048 -71.76275 90.38885
n-local 696.06146 693.81153 687.50071 1.03775 0.23669 -4.78440
augment -87.27520 -83.34994 -86.29357 -0.55687 -0.52419 1.28883
Kinetic 1673.92344 1699.49267 1650.71785 -8.75657 -11.16399 18.65885
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.8318116 -4.6900974 -4.9635270 -0.5289360 0.1991066 0.3251793
in kB 2.7907914 -7.1454308 -7.5620047 -0.8058416 0.3033417 0.4954153
external PRESSURE = -3.9722147 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
-----------------------------------------------------------------------------------------------
0.639E-01 0.930E+02 0.323E+01 -.124E-01 -.932E+02 -.347E+01 -.584E-01 0.239E+00 0.223E+00 0.451E-03 0.180E-04 -.581E-04
-.633E+00 0.100E+02 0.155E+00 0.651E+00 -.999E+01 -.267E+00 -.362E-01 -.219E-02 0.962E-01 0.168E-03 0.430E-03 0.285E-03
0.616E+00 0.908E+02 -.374E+01 -.545E+00 -.913E+02 0.387E+01 -.996E-01 0.440E+00 -.927E-01 -.164E-03 -.111E-04 -.197E-03
0.816E+00 0.770E+01 0.183E+01 -.685E+00 -.774E+01 -.136E+01 -.138E+00 0.290E-01 -.453E+00 -.632E-03 0.480E-04 -.317E-03
0.227E+02 -.318E+03 0.342E+02 -.218E+02 0.320E+03 -.324E+02 -.913E+00 -.169E+01 -.172E+01 -.547E-03 -.930E-03 0.350E-03
-.146E+02 -.323E+03 -.398E+02 0.132E+02 0.325E+03 0.379E+02 0.137E+01 -.234E+01 0.186E+01 -.160E-02 -.114E-02 -.142E-03
-.284E+01 -.169E+03 -.889E+01 0.302E+01 0.169E+03 0.792E+01 -.273E+00 0.173E+00 0.891E+00 -.513E-03 -.144E-02 -.398E-04
-.323E+01 -.185E+03 0.135E+02 0.304E+01 0.184E+03 -.115E+02 0.212E+00 0.465E+00 -.194E+01 -.100E-02 -.180E-02 -.322E-03
-.136E+01 -.758E+02 -.109E+01 0.138E+01 0.765E+02 0.782E+00 -.151E-01 -.695E+00 0.282E+00 -.182E-03 -.213E-03 0.145E-03
0.217E+01 0.188E+03 0.501E+02 -.219E+01 -.187E+03 -.518E+02 0.353E-01 -.136E+01 0.163E+01 0.526E-03 0.368E-03 0.163E-04
0.468E+00 -.838E+02 -.297E+01 -.731E+00 0.834E+02 0.248E+01 0.229E+00 0.356E+00 0.517E+00 -.790E-03 -.387E-03 0.329E-05
0.188E+01 0.188E+03 -.510E+02 -.198E+01 -.186E+03 0.527E+02 0.946E-01 -.126E+01 -.165E+01 0.449E-04 0.794E-03 0.686E-03
0.108E+00 0.940E+02 0.293E+01 -.136E+00 -.942E+02 -.316E+01 0.216E-01 0.249E+00 0.189E+00 -.389E-03 -.449E-03 -.366E-04
0.627E+00 0.133E+02 -.996E+00 -.609E+00 -.132E+02 0.592E+00 -.233E-01 -.173E+00 0.384E+00 -.224E-03 -.853E-05 0.376E-03
-.422E+00 0.928E+02 -.309E+01 0.382E+00 -.932E+02 0.338E+01 0.438E-01 0.335E+00 -.250E+00 0.108E-03 0.891E-04 -.262E-03
-.103E+01 0.116E+02 0.349E+00 0.839E+00 -.114E+02 -.203E+00 0.182E+00 -.235E+00 -.133E+00 0.482E-03 0.428E-03 -.290E-03
-.371E+02 -.249E+03 0.141E+02 0.401E+02 0.247E+03 -.139E+02 -.295E+01 0.163E+01 -.206E+00 0.193E-02 -.177E-02 0.126E-03
0.946E+01 -.122E+03 0.509E+02 -.961E+01 0.120E+03 -.514E+02 0.104E+00 0.134E+01 0.528E+00 0.102E-02 -.180E-02 -.132E-02
-.147E+01 -.167E+03 0.520E+01 0.161E+01 0.168E+03 -.456E+01 -.105E+00 -.354E+00 -.644E+00 0.365E-03 -.142E-02 -.760E-04
0.194E+01 -.704E+02 -.711E+00 -.189E+01 0.709E+02 0.522E+00 -.905E-01 -.485E+00 0.146E+00 0.270E-03 -.660E-03 0.245E-03
0.209E+01 0.188E+03 0.502E+02 -.214E+01 -.186E+03 -.518E+02 0.520E-01 -.127E+01 0.150E+01 0.164E-03 -.690E-04 0.353E-03
-.278E+00 -.760E+02 -.122E+01 0.545E+00 0.758E+02 0.111E+01 -.247E+00 0.131E+00 0.106E+00 0.441E-03 0.158E-03 -.139E-03
0.181E+01 0.189E+03 -.504E+02 -.184E+01 -.188E+03 0.520E+02 0.488E-01 -.139E+01 -.159E+01 0.444E-04 0.166E-04 0.482E-03
-.369E+02 -.431E+03 0.525E+01 0.659E+02 0.452E+03 -.140E+02 -.290E+02 -.211E+02 0.884E+01 0.101E-01 0.272E-02 -.252E-01
0.149E+02 -.631E+03 0.106E+02 -.191E+02 0.654E+03 -.408E+02 0.425E+01 -.231E+02 0.300E+02 0.156E-02 0.659E-02 0.121E-01
-.256E+02 0.617E+03 0.505E+02 0.491E+02 -.638E+03 -.568E+02 -.235E+02 0.211E+02 0.640E+01 0.861E-02 0.418E-02 -.322E-02
-.259E+02 0.610E+03 -.496E+02 0.492E+02 -.631E+03 0.553E+02 -.233E+02 0.206E+02 -.578E+01 0.655E-02 0.415E-02 0.948E-02
-.255E+02 0.618E+03 0.501E+02 0.489E+02 -.640E+03 -.563E+02 -.235E+02 0.213E+02 0.641E+01 0.145E-01 0.106E-01 -.719E-02
-.257E+02 0.615E+03 -.499E+02 0.491E+02 -.636E+03 0.559E+02 -.234E+02 0.211E+02 -.609E+01 0.781E-02 0.262E-02 0.675E-02
-.186E+02 -.650E+03 0.766E+02 0.135E+02 0.662E+03 -.116E+03 0.509E+01 -.120E+02 0.393E+02 -.112E-02 -.161E-01 0.295E-02
0.668E+02 -.227E+03 -.370E+02 -.687E+02 0.224E+03 0.388E+02 0.182E+01 0.288E+01 -.181E+01 0.489E-04 0.581E-03 -.628E-03
0.422E+02 0.107E+03 -.301E+02 -.474E+02 -.108E+03 0.347E+02 0.533E+01 0.726E+00 -.459E+01 -.269E-03 0.155E-04 0.195E-03
0.413E+02 0.106E+03 0.296E+02 -.465E+02 -.106E+03 -.341E+02 0.524E+01 0.728E+00 0.455E+01 -.102E-02 0.627E-04 -.681E-03
0.420E+02 0.107E+03 -.301E+02 -.471E+02 -.108E+03 0.346E+02 0.527E+01 0.701E+00 -.456E+01 -.285E-03 0.173E-03 0.161E-03
0.419E+02 0.106E+03 0.300E+02 -.471E+02 -.106E+03 -.345E+02 0.527E+01 0.686E+00 0.458E+01 -.538E-03 -.182E-04 -.542E-03
0.292E+02 -.101E+03 -.764E+02 -.323E+02 0.101E+03 0.842E+02 0.302E+01 -.199E+00 -.766E+01 0.348E-03 0.223E-04 -.321E-03
-.631E+02 -.130E+03 -.444E+02 0.695E+02 0.133E+03 0.492E+02 -.634E+01 -.266E+01 -.468E+01 -.495E-04 -.222E-03 -.140E-03
0.523E+02 -.693E+02 -.570E+02 -.577E+02 0.701E+02 0.625E+02 0.544E+01 -.736E+00 -.565E+01 -.134E-02 0.387E-04 0.900E-03
-----------------------------------------------------------------------------------------------
0.909E+02 -.243E+02 -.590E+02 0.497E-13 -.270E-12 -.284E-13 -.909E+02 0.243E+02 0.590E+02 0.449E-01 0.567E-02 -.553E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.32646 6.25817 1.98007 -0.006239 -0.029643 -0.017723
1.34225 8.20617 0.65037 -0.017601 0.017974 -0.015767
3.23763 6.27908 3.37832 -0.029083 -0.003734 0.032079
3.25918 8.23932 4.70501 -0.007977 -0.008517 0.019125
1.23892 14.19108 1.55059 0.011914 0.018846 0.075135
2.33933 14.27456 4.04224 0.024559 -0.004184 0.011452
1.36562 11.99577 0.70265 -0.093617 0.015501 -0.079558
3.22132 12.15178 4.70496 0.020185 -0.033808 0.045762
1.33921 10.10004 2.05761 0.010372 -0.014538 -0.024326
1.31986 4.27092 0.65965 0.016253 0.008307 -0.055510
3.27977 10.19199 3.36090 -0.034006 -0.031619 0.025650
3.23536 4.28439 4.69474 -0.001588 0.044755 0.047885
5.15349 6.24294 1.99661 -0.006488 0.029823 -0.043828
5.16176 8.18031 0.65768 -0.004864 -0.018972 -0.020181
7.07516 6.25741 3.37445 0.003659 -0.019865 0.035242
7.07591 8.19698 4.71863 -0.012013 -0.031726 0.013507
0.03855 14.01187 3.54705 0.079790 0.054464 -0.034361
5.19068 12.08696 0.60229 -0.042224 0.069093 -0.004803
7.13895 12.03845 4.70414 0.036844 0.076076 -0.002199
5.17140 10.13584 1.96159 -0.040180 0.007847 -0.041287
5.15287 4.26799 0.66143 0.007627 0.033303 -0.091146
7.06036 10.11688 3.36028 0.021738 -0.014513 -0.007235
7.06791 4.26711 4.69191 0.018411 0.046574 0.033995
5.32834 13.42643 1.62146 -0.045756 -0.040060 0.064750
6.68279 15.29953 3.89844 0.009213 0.016713 -0.134642
1.38564 2.95689 1.72429 -0.036647 -0.003694 0.056204
3.29898 2.99092 3.60809 -0.036417 -0.036274 -0.070952
5.21883 2.94896 1.71595 -0.107757 -0.051223 0.135828
7.12945 2.96224 3.61745 -0.066728 -0.015487 -0.063591
3.68199 16.06540 1.77650 -0.039255 -0.018432 -0.063024
2.80916 15.20345 2.32799 -0.052155 -0.095549 0.026773
0.61541 2.88465 2.36801 0.060846 -0.007857 -0.007687
2.52913 2.91711 2.96085 0.068451 0.000604 0.042653
4.44775 2.87946 2.36250 0.123357 0.016502 -0.052129
6.36055 2.89516 2.96949 0.084974 -0.012915 0.038180
6.33978 15.29889 4.80945 -0.029477 0.030231 0.121757
4.41326 16.36534 2.34735 0.041040 -0.012495 0.112145
4.63569 13.49507 2.31460 0.070840 0.018492 -0.108173
-----------------------------------------------------------------------------------
total drift: -0.004927 -0.017572 -0.013358
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -208.0062611997 eV
energy without entropy= -208.0083248687 energy(sigma->0) = -208.00694909
d Force = 0.1252716E-02[ 0.185E-04, 0.249E-02] d Energy = 0.1189080E-02 0.636E-04
d Force =-0.7074394E+01[-0.707E+01,-0.708E+01] d Ewald =-0.7074402E+01 0.838E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.7778665E-03 (-0.8271558E-01)
number of electron 143.9999917 magnetization
augmentation part -0.5739456 magnetization
free energy = -0.208007040808E+03 energy without entropy= -0.208009095609E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 2) ---------------------------------------
eigenvalue-minimisations : 820
total energy-change (2. order) :-0.2611225E-02 (-0.2824117E-02)
number of electron 143.9999917 magnetization
augmentation part -0.5752425 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8698
0.8698
free energy = -0.208009652033E+03 energy without entropy= -0.208011707711E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 3) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) : 0.6565445E-04 (-0.5718572E-04)
number of electron 143.9999917 magnetization
augmentation part -0.5751799 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3823
1.0692 1.6954
free energy = -0.208009586378E+03 energy without entropy= -0.208011642588E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 4) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.2536793E-04 (-0.4388656E-04)
number of electron 143.9999917 magnetization
augmentation part -0.5752794 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2911
1.9632 0.9550 0.9550
free energy = -0.208009611746E+03 energy without entropy= -0.208011667991E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 5) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.4609779E-05 (-0.9375585E-05)
number of electron 143.9999917 magnetization
augmentation part -0.5752794 magnetization
free energy = -0.208009616356E+03 energy without entropy= -0.208011672441E+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 -88.6302 2 -88.6620 3 -88.6393 4 -88.6736 5 -88.3902
6 -88.4005 7 -88.5483 8 -88.6105 9 -88.5479 10 -89.0200
11 -88.6774 12 -89.0231 13 -88.6199 14 -88.6250 15 -88.6277
16 -88.6400 17 -89.0934 18 -89.1241 19 -88.5030 20 -88.5792
21 -89.0256 22 -88.6261 23 -89.0240 24 -76.0199 25 -75.9668
26 -75.8799 27 -75.8643 28 -75.8756 29 -75.8677 30 -76.8955
31 -32.9208 32 -39.2020 33 -39.1621 34 -39.1809 35 -39.1829
36 -40.0758 37 -40.5836 38 -40.0658
E-fermi : 0.5522 XC(G=0): -5.5884 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3689 2.00000
2 -20.5975 2.00000
3 -20.3003 2.00000
4 -20.2132 2.00000
5 -20.0766 2.00000
6 -20.0556 2.00000
7 -19.5693 2.00000
8 -11.2653 2.00000
9 -10.7815 2.00000
10 -10.2820 2.00000
11 -9.7063 2.00000
12 -9.3750 2.00000
13 -9.2426 2.00000
14 -9.1984 2.00000
15 -8.9674 2.00000
16 -8.8342 2.00000
17 -8.7078 2.00000
18 -8.4673 2.00000
19 -8.1738 2.00000
20 -8.0319 2.00000
21 -8.0214 2.00000
22 -7.8290 2.00000
23 -7.5220 2.00000
24 -7.1845 2.00000
25 -7.0364 2.00000
26 -6.7664 2.00000
27 -6.4913 2.00000
28 -6.2972 2.00000
29 -6.2475 2.00000
30 -5.8983 2.00000
31 -5.6483 2.00000
32 -5.6036 2.00000
33 -5.3428 2.00000
34 -5.2380 2.00000
35 -5.0627 2.00000
36 -4.6650 2.00000
37 -4.6293 2.00000
38 -4.4740 2.00000
39 -4.4047 2.00000
40 -4.0212 2.00000
41 -3.9122 2.00000
42 -3.8937 2.00000
43 -3.8270 2.00000
44 -3.7191 2.00000
45 -3.6265 2.00000
46 -3.5810 2.00000
47 -3.4838 2.00000
48 -3.4742 2.00000
49 -3.3844 2.00000
50 -3.1844 2.00000
51 -2.9806 2.00000
52 -2.9665 2.00000
53 -2.8606 2.00000
54 -2.6257 2.00000
55 -2.4768 2.00000
56 -2.4299 2.00000
57 -2.2267 2.00000
58 -2.1156 2.00000
59 -2.0406 2.00000
60 -1.9019 2.00000
61 -1.6398 2.00000
62 -1.5444 2.00000
63 -1.4633 2.00000
64 -1.3891 2.00000
65 -1.2023 2.00000
66 -1.1317 2.00000
67 -0.8435 2.00000
68 -0.5451 2.00000
69 -0.4503 2.00000
70 -0.2801 2.00000
71 0.0344 2.00154
72 0.3847 1.99817
73 1.3959 -0.00000
74 1.4701 -0.00000
75 1.6161 -0.00000
76 1.6518 -0.00000
77 1.8329 -0.00000
78 1.8572 -0.00000
79 1.9897 -0.00000
80 2.0777 -0.00000
81 2.2204 -0.00000
82 2.4437 -0.00000
83 2.6875 -0.00000
84 2.8495 -0.00000
85 3.0183 -0.00000
86 3.2280 -0.00000
87 3.2869 -0.00000
88 3.3603 -0.00000
89 3.3697 -0.00000
90 3.4396 -0.00000
91 3.6127 -0.00000
92 3.6785 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.3687 2.00000
2 -20.4435 2.00000
3 -20.4362 2.00000
4 -20.3001 2.00000
5 -20.2133 2.00000
6 -19.7125 2.00000
7 -19.7055 2.00000
8 -10.8876 2.00000
9 -10.6796 2.00000
10 -10.4929 2.00000
11 -10.0493 2.00000
12 -9.8991 2.00000
13 -9.4999 2.00000
14 -9.3292 2.00000
15 -9.0213 2.00000
16 -8.6436 2.00000
17 -8.4032 2.00000
18 -8.2704 2.00000
19 -8.2506 2.00000
20 -8.0567 2.00000
21 -7.7809 2.00000
22 -7.4248 2.00000
23 -7.3634 2.00000
24 -7.2202 2.00000
25 -7.0867 2.00000
26 -6.7023 2.00000
27 -6.4039 2.00000
28 -6.3920 2.00000
29 -6.3539 2.00000
30 -5.9939 2.00000
31 -5.7897 2.00000
32 -5.4956 2.00000
33 -5.2628 2.00000
34 -5.0651 2.00000
35 -4.7012 2.00000
36 -4.6070 2.00000
37 -4.2816 2.00000
38 -4.2757 2.00000
39 -4.2173 2.00000
40 -4.0815 2.00000
41 -4.0166 2.00000
42 -3.8487 2.00000
43 -3.8074 2.00000
44 -3.7593 2.00000
45 -3.6646 2.00000
46 -3.6283 2.00000
47 -3.5343 2.00000
48 -3.4472 2.00000
49 -3.2612 2.00000
50 -3.2445 2.00000
51 -2.9729 2.00000
52 -2.8559 2.00000
53 -2.7791 2.00000
54 -2.7128 2.00000
55 -2.6081 2.00000
56 -2.5784 2.00000
57 -2.3713 2.00000
58 -2.2088 2.00000
59 -2.0398 2.00000
60 -2.0330 2.00000
61 -2.0118 2.00000
62 -1.8859 2.00000
63 -1.7502 2.00000
64 -1.5636 2.00000
65 -1.4046 2.00000
66 -1.1882 2.00000
67 -1.1860 2.00000
68 -1.1161 2.00000
69 -1.0589 2.00000
70 -0.7131 2.00000
71 -0.4814 2.00000
72 -0.3796 2.00000
73 1.4528 -0.00000
74 1.5078 -0.00000
75 1.7007 -0.00000
76 1.8328 -0.00000
77 2.1116 -0.00000
78 2.2701 -0.00000
79 2.3888 -0.00000
80 2.8191 -0.00000
81 2.9407 -0.00000
82 3.0425 -0.00000
83 3.2475 -0.00000
84 3.3361 -0.00000
85 3.4645 -0.00000
86 3.5072 -0.00000
87 3.6622 -0.00000
88 3.6962 -0.00000
89 3.8512 -0.00000
90 3.8811 -0.00000
91 3.9637 -0.00000
92 4.2499 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.3685 2.00000
2 -20.5662 2.00000
3 -20.2882 2.00000
4 -20.2233 2.00000
5 -20.0746 2.00000
6 -20.0537 2.00000
7 -19.6124 2.00000
8 -10.8087 2.00000
9 -10.4069 2.00000
10 -10.0103 2.00000
11 -9.6768 2.00000
12 -9.4048 2.00000
13 -9.3100 2.00000
14 -9.2111 2.00000
15 -9.1335 2.00000
16 -9.1155 2.00000
17 -8.9067 2.00000
18 -8.7998 2.00000
19 -8.4687 2.00000
20 -8.2485 2.00000
21 -8.2227 2.00000
22 -7.9052 2.00000
23 -7.6284 2.00000
24 -7.2238 2.00000
25 -7.0967 2.00000
26 -6.9182 2.00000
27 -6.4830 2.00000
28 -6.3409 2.00000
29 -6.1172 2.00000
30 -5.7786 2.00000
31 -5.7464 2.00000
32 -5.7091 2.00000
33 -5.6316 2.00000
34 -5.3860 2.00000
35 -4.9713 2.00000
36 -4.8833 2.00000
37 -4.6841 2.00000
38 -4.5704 2.00000
39 -4.4519 2.00000
40 -4.4355 2.00000
41 -4.3704 2.00000
42 -4.1440 2.00000
43 -3.9436 2.00000
44 -3.7400 2.00000
45 -3.6900 2.00000
46 -3.5429 2.00000
47 -3.4116 2.00000
48 -3.3781 2.00000
49 -3.2799 2.00000
50 -3.0812 2.00000
51 -2.7668 2.00000
52 -2.6725 2.00000
53 -2.6274 2.00000
54 -2.4726 2.00000
55 -2.2793 2.00000
56 -2.0537 2.00000
57 -1.8802 2.00000
58 -1.7494 2.00000
59 -1.6430 2.00000
60 -1.6025 2.00000
61 -1.5520 2.00000
62 -1.2801 2.00000
63 -1.2011 2.00000
64 -1.0841 2.00000
65 -0.9462 2.00000
66 -0.7713 2.00000
67 -0.6754 2.00000
68 -0.6211 2.00000
69 -0.5802 2.00000
70 -0.3536 2.00000
71 -0.2075 2.00000
72 -0.1022 2.00004
73 1.5648 -0.00000
74 1.6336 -0.00000
75 2.0982 -0.00000
76 2.2124 -0.00000
77 2.3217 -0.00000
78 2.4046 -0.00000
79 2.4532 -0.00000
80 2.5169 -0.00000
81 2.6146 -0.00000
82 2.7354 -0.00000
83 2.7938 -0.00000
84 3.0130 -0.00000
85 3.2300 -0.00000
86 3.3370 -0.00000
87 3.4135 -0.00000
88 3.4743 -0.00000
89 3.5644 -0.00000
90 3.8156 -0.00000
91 3.9107 -0.00000
92 3.9502 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.3682 2.00000
2 -20.4196 2.00000
3 -20.4120 2.00000
4 -20.2878 2.00000
5 -20.2232 2.00000
6 -19.7404 2.00000
7 -19.7331 2.00000
8 -10.4731 2.00000
9 -10.2532 2.00000
10 -10.1291 2.00000
11 -9.7673 2.00000
12 -9.7139 2.00000
13 -9.4435 2.00000
14 -9.3282 2.00000
15 -9.1366 2.00000
16 -8.9576 2.00000
17 -8.9218 2.00000
18 -8.9007 2.00000
19 -8.8324 2.00000
20 -8.3347 2.00000
21 -8.3184 2.00000
22 -8.1313 2.00000
23 -7.6216 2.00000
24 -7.1435 2.00000
25 -7.1278 2.00000
26 -6.5993 2.00000
27 -6.3188 2.00000
28 -5.9415 2.00000
29 -5.7178 2.00000
30 -5.6291 2.00000
31 -5.4642 2.00000
32 -5.3401 2.00000
33 -5.3164 2.00000
34 -5.1060 2.00000
35 -4.9152 2.00000
36 -4.7397 2.00000
37 -4.5889 2.00000
38 -4.4888 2.00000
39 -4.3269 2.00000
40 -4.2559 2.00000
41 -4.0624 2.00000
42 -4.0387 2.00000
43 -4.0086 2.00000
44 -3.9573 2.00000
45 -3.7877 2.00000
46 -3.6966 2.00000
47 -3.4131 2.00000
48 -3.3188 2.00000
49 -3.2886 2.00000
50 -3.1492 2.00000
51 -3.0937 2.00000
52 -3.0147 2.00000
53 -2.8847 2.00000
54 -2.7182 2.00000
55 -2.6783 2.00000
56 -2.5146 2.00000
57 -2.3235 2.00000
58 -2.1436 2.00000
59 -2.0583 2.00000
60 -1.9368 2.00000
61 -1.7288 2.00000
62 -1.5076 2.00000
63 -1.4529 2.00000
64 -1.3740 2.00000
65 -1.2427 2.00000
66 -1.0330 2.00000
67 -0.9487 2.00000
68 -0.8504 2.00000
69 -0.6105 2.00000
70 -0.4950 2.00000
71 -0.3454 2.00000
72 -0.0687 2.00010
73 1.7600 -0.00000
74 2.0815 -0.00000
75 2.4511 -0.00000
76 2.5374 -0.00000
77 2.5814 -0.00000
78 2.7425 -0.00000
79 2.7851 -0.00000
80 2.9177 -0.00000
81 3.0343 -0.00000
82 3.1066 -0.00000
83 3.3349 -0.00000
84 3.4564 -0.00000
85 3.5550 -0.00000
86 3.6289 -0.00000
87 3.8007 -0.00000
88 3.9172 -0.00000
89 4.0269 -0.00000
90 4.1074 -0.00000
91 4.1464 -0.00000
92 4.2705 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.050 26.582 0.001 0.001 -0.000 0.002 0.001 -0.000
26.582 37.097 0.001 0.001 -0.000 0.002 0.002 -0.000
0.001 0.001 4.274 -0.000 -0.000 7.970 -0.001 -0.000
0.001 0.001 -0.000 4.274 0.000 -0.001 7.970 0.000
-0.000 -0.000 -0.000 0.000 4.274 -0.000 0.000 7.969
0.002 0.002 7.970 -0.001 -0.000 14.870 -0.001 -0.000
0.001 0.002 -0.001 7.970 0.000 -0.001 14.870 0.000
-0.000 -0.000 -0.000 0.000 7.969 -0.000 0.000 14.869
total augmentation occupancy for first ion, spin component: 1
5.581 -2.092 0.015 0.042 0.002 -0.005 -0.013 -0.001
-2.092 0.897 -0.019 -0.038 0.001 0.005 0.009 0.000
0.015 -0.019 2.980 0.004 0.012 -0.669 0.001 -0.004
0.042 -0.038 0.004 2.909 -0.000 0.001 -0.653 0.000
0.002 0.001 0.012 -0.000 2.921 -0.004 0.000 -0.649
-0.005 0.005 -0.669 0.001 -0.004 0.158 -0.001 0.001
-0.013 0.009 0.001 -0.653 0.000 -0.001 0.155 -0.000
-0.001 0.000 -0.004 0.000 -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 54.17790 54.17790 54.17790
Ewald 13321.97432-16077.31581 13323.67729 43.36012 62.66246 -91.67140
Hartree 14775.21599-13558.39975 14670.34316 -2.05247 22.00267 -12.90826
E(xc) -533.90992 -534.87662 -532.92433 0.20226 0.09375 -0.17684
Local -29898.65786 27801.63638-29771.95493 -33.89422 -72.98763 90.10720
n-local 696.22683 693.79944 687.62614 1.00855 0.31131 -4.71534
augment -87.26540 -83.35001 -86.32364 -0.54915 -0.53444 1.27473
Kinetic 1674.22635 1699.61020 1650.35023 -8.54516 -11.30428 18.41073
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.9882051 -4.7182739 -5.0281900 -0.4700618 0.2438409 0.3208195
in kB 3.0290591 -7.1883581 -7.6605198 -0.7161459 0.3714951 0.4887732
external PRESSURE = -3.9399396 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
-----------------------------------------------------------------------------------------------
0.127E+00 0.929E+02 0.323E+01 -.722E-01 -.932E+02 -.347E+01 -.685E-01 0.261E+00 0.224E+00 0.662E-03 0.384E-04 -.194E-03
-.612E+00 0.101E+02 0.160E+00 0.631E+00 -.100E+02 -.275E+00 -.347E-01 -.218E-01 0.964E-01 0.516E-03 0.604E-04 0.263E-03
0.584E+00 0.909E+02 -.374E+01 -.517E+00 -.913E+02 0.386E+01 -.889E-01 0.439E+00 -.935E-01 -.361E-03 -.255E-03 0.716E-04
0.726E+00 0.768E+01 0.181E+01 -.601E+00 -.772E+01 -.134E+01 -.125E+00 0.275E-01 -.444E+00 -.821E-03 -.567E-03 0.276E-04
0.227E+02 -.318E+03 0.344E+02 -.217E+02 0.320E+03 -.326E+02 -.951E+00 -.171E+01 -.178E+01 -.246E-02 -.140E-02 0.620E-03
-.148E+02 -.322E+03 -.399E+02 0.134E+02 0.325E+03 0.380E+02 0.140E+01 -.234E+01 0.190E+01 -.192E-02 -.135E-02 -.409E-05
-.291E+01 -.169E+03 -.895E+01 0.309E+01 0.168E+03 0.797E+01 -.254E+00 0.189E+00 0.912E+00 -.757E-03 -.111E-02 0.112E-03
-.335E+01 -.185E+03 0.135E+02 0.316E+01 0.184E+03 -.116E+02 0.206E+00 0.468E+00 -.193E+01 -.983E-03 -.133E-02 -.965E-05
-.137E+01 -.758E+02 -.107E+01 0.139E+01 0.765E+02 0.761E+00 -.126E-01 -.684E+00 0.272E+00 0.130E-03 -.487E-03 -.500E-04
0.218E+01 0.188E+03 0.502E+02 -.220E+01 -.187E+03 -.518E+02 0.203E-01 -.139E+01 0.164E+01 0.408E-03 0.235E-02 -.583E-03
0.331E+00 -.838E+02 -.295E+01 -.594E+00 0.835E+02 0.245E+01 0.249E+00 0.355E+00 0.522E+00 -.125E-02 -.859E-03 0.130E-03
0.186E+01 0.188E+03 -.509E+02 -.196E+01 -.186E+03 0.526E+02 0.919E-01 -.128E+01 -.166E+01 -.111E-03 0.133E-02 -.321E-03
0.831E-01 0.939E+02 0.287E+01 -.111E+00 -.942E+02 -.311E+01 0.224E-01 0.256E+00 0.208E+00 -.602E-03 -.295E-03 -.506E-03
0.610E+00 0.132E+02 -.968E+00 -.590E+00 -.131E+02 0.568E+00 -.227E-01 -.159E+00 0.372E+00 -.409E-03 -.117E-02 0.283E-03
-.389E+00 0.929E+02 -.307E+01 0.352E+00 -.932E+02 0.336E+01 0.378E-01 0.344E+00 -.259E+00 0.321E-03 -.152E-03 0.126E-03
-.950E+00 0.116E+02 0.350E+00 0.758E+00 -.114E+02 -.208E+00 0.172E+00 -.228E+00 -.133E+00 0.925E-03 -.475E-03 0.186E-03
-.366E+02 -.249E+03 0.141E+02 0.397E+02 0.247E+03 -.140E+02 -.304E+01 0.160E+01 -.161E+00 -.560E-03 -.328E-03 -.112E-02
0.967E+01 -.121E+03 0.509E+02 -.981E+01 0.120E+03 -.514E+02 0.102E+00 0.128E+01 0.519E+00 0.174E-02 0.435E-02 0.331E-02
-.135E+01 -.167E+03 0.537E+01 0.149E+01 0.167E+03 -.472E+01 -.122E+00 -.332E+00 -.671E+00 0.103E-02 0.129E-03 0.286E-03
0.198E+01 -.706E+02 -.712E+00 -.193E+01 0.711E+02 0.522E+00 -.942E-01 -.479E+00 0.137E+00 0.139E-03 -.647E-03 0.812E-04
0.213E+01 0.188E+03 0.502E+02 -.217E+01 -.187E+03 -.518E+02 0.490E-01 -.131E+01 0.152E+01 -.778E-03 0.350E-02 -.155E-02
-.136E+00 -.759E+02 -.124E+01 0.408E+00 0.758E+02 0.113E+01 -.266E+00 0.121E+00 0.121E+00 0.142E-02 0.625E-04 -.251E-03
0.176E+01 0.189E+03 -.504E+02 -.179E+01 -.188E+03 0.520E+02 0.516E-01 -.140E+01 -.160E+01 -.439E-04 0.201E-02 0.450E-03
-.370E+02 -.431E+03 0.518E+01 0.661E+02 0.452E+03 -.140E+02 -.291E+02 -.210E+02 0.892E+01 0.113E-01 0.335E-02 -.888E-02
0.153E+02 -.631E+03 0.104E+02 -.198E+02 0.654E+03 -.403E+02 0.445E+01 -.231E+02 0.299E+02 0.156E-02 -.507E-03 -.156E-02
-.256E+02 0.617E+03 0.505E+02 0.491E+02 -.638E+03 -.569E+02 -.235E+02 0.211E+02 0.642E+01 0.171E-02 0.486E-02 -.342E-03
-.260E+02 0.611E+03 -.498E+02 0.493E+02 -.631E+03 0.555E+02 -.233E+02 0.207E+02 -.583E+01 0.147E-02 0.371E-02 0.152E-02
-.255E+02 0.618E+03 0.502E+02 0.490E+02 -.639E+03 -.566E+02 -.236E+02 0.213E+02 0.642E+01 0.488E-03 0.607E-02 0.774E-03
-.258E+02 0.615E+03 -.501E+02 0.492E+02 -.636E+03 0.562E+02 -.234E+02 0.211E+02 -.614E+01 0.123E-02 0.351E-02 0.105E-02
-.191E+02 -.650E+03 0.766E+02 0.144E+02 0.662E+03 -.116E+03 0.479E+01 -.119E+02 0.394E+02 0.202E-02 -.328E-02 0.351E-02
0.669E+02 -.227E+03 -.369E+02 -.688E+02 0.224E+03 0.388E+02 0.184E+01 0.288E+01 -.181E+01 -.333E-02 -.320E-02 0.217E-02
0.422E+02 0.107E+03 -.302E+02 -.475E+02 -.108E+03 0.349E+02 0.533E+01 0.734E+00 -.461E+01 -.432E-03 0.435E-03 0.142E-03
0.414E+02 0.105E+03 0.297E+02 -.466E+02 -.106E+03 -.343E+02 0.526E+01 0.719E+00 0.457E+01 0.603E-03 0.611E-03 0.730E-03
0.421E+02 0.107E+03 -.302E+02 -.473E+02 -.108E+03 0.348E+02 0.529E+01 0.704E+00 -.458E+01 -.179E-02 0.456E-03 0.117E-02
0.418E+02 0.106E+03 0.302E+02 -.470E+02 -.106E+03 -.347E+02 0.528E+01 0.685E+00 0.461E+01 0.125E-03 0.410E-03 0.441E-03
0.286E+02 -.101E+03 -.762E+02 -.315E+02 0.101E+03 0.838E+02 0.294E+01 -.202E+00 -.759E+01 0.408E-03 -.646E-03 -.125E-02
-.625E+02 -.130E+03 -.446E+02 0.687E+02 0.132E+03 0.493E+02 -.624E+01 -.263E+01 -.467E+01 0.272E-02 0.104E-02 0.144E-02
0.522E+02 -.697E+02 -.571E+02 -.576E+02 0.705E+02 0.627E+02 0.545E+01 -.777E+00 -.567E+01 0.342E-02 -.473E-03 -.264E-02
-----------------------------------------------------------------------------------------------
0.911E+02 -.243E+02 -.591E+02 -.995E-13 -.469E-12 -.497E-13 -.912E+02 0.243E+02 0.591E+02 0.178E-01 0.198E-01 -.385E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.32658 6.25743 1.97969 -0.012049 -0.018144 -0.017458
1.34109 8.20630 0.65016 -0.014909 0.006311 -0.018753
3.23686 6.27866 3.37808 -0.021501 -0.000010 0.028889
3.25751 8.23913 4.70401 -0.000199 -0.009793 0.028329
1.23663 14.19033 1.55106 0.006205 0.003761 0.050421
2.33540 14.27176 4.04264 0.040044 0.001295 0.015371
1.36238 11.99471 0.70143 -0.080210 0.018590 -0.067527
3.21891 12.15008 4.70454 0.014845 -0.023772 0.044204
1.33749 10.09924 2.05669 0.003911 -0.008832 -0.033752
1.32245 4.27126 0.65938 0.002536 -0.007281 -0.039713
3.27634 10.19153 3.36001 -0.015145 -0.033177 0.031364
3.23706 4.28531 4.69507 -0.003447 0.025184 0.033021
5.15282 6.24317 1.99601 -0.005352 0.030405 -0.036757
5.16024 8.18036 0.65776 -0.002730 -0.008962 -0.028096
7.07501 6.25623 3.37409 0.001403 -0.012544 0.036318
7.07496 8.19624 4.71831 -0.018884 -0.027607 0.009395
0.03708 14.01325 3.54499 0.048140 0.033081 -0.000538
5.18881 12.08870 0.59978 -0.031162 0.030236 -0.007405
7.13825 12.03707 4.70282 0.015358 0.092490 -0.024895
5.16875 10.13703 1.96142 -0.039613 0.009998 -0.053101
5.15405 4.26934 0.66081 0.013934 0.012505 -0.069601
7.05907 10.11572 3.35796 0.007805 -0.016147 0.009899
7.06959 4.26708 4.69315 0.020545 0.036177 0.010890
5.32956 13.42847 1.61582 -0.027157 -0.023111 0.068340
6.68345 15.30256 3.89921 -0.043987 0.006160 0.002997
1.38780 2.95779 1.72516 -0.018018 0.000512 0.035203
3.30080 2.99078 3.60882 -0.017436 -0.018509 -0.043236
5.22129 2.95114 1.71774 -0.087201 -0.036712 0.094805
7.13082 2.96230 3.61780 -0.037366 -0.007883 -0.031786
3.68151 16.05872 1.77802 0.063955 0.036672 0.024306
2.80509 15.19987 2.32940 -0.024724 -0.077546 0.020345
0.61878 2.88468 2.36927 0.043363 -0.004896 0.000455
2.53188 2.91862 2.96164 0.048303 -0.006226 0.023839
4.45131 2.88159 2.36404 0.096839 0.012874 -0.033969
6.36391 2.89575 2.96875 0.059285 -0.011575 0.023496
6.34509 15.30237 4.81546 0.023504 0.028672 -0.022018
4.41146 16.35892 2.35550 -0.056720 -0.051049 0.023042
4.63861 13.50200 2.30908 0.047837 0.018854 -0.086327
-----------------------------------------------------------------------------------
total drift: -0.021592 -0.025142 -0.013500
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -208.0096163559 eV
energy without entropy= -208.0116724413 energy(sigma->0) = -208.01030172
d Force = 0.3332221E-02[ 0.228E-02, 0.438E-02] d Energy = 0.3355156E-02-0.229E-04
d Force =-0.6052360E+01[-0.605E+01,-0.606E+01] d Ewald =-0.6052353E+01-0.695E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.003355 1 .order -0.003332 -0.004382 -0.002282
(g-gl).g = 0.127E-01 g.g = 0.132E-01 gl.gl = 0.127E-01
g(Force) = 0.132E-01 g(Stress)= 0.000E+00 ortho = 0.507E-04
gamma = 1.00382
trial = 0.33047
opt step = 0.68960 (harmonic = 0.68960) maximal distance =0.01699998
next E = -208.010834 (d E = -0.00457)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1544021E-02 (-0.9771682E-01)
number of electron 143.9999899 magnetization
augmentation part -0.5748732 magnetization
free energy = -0.208008067725E+03 energy without entropy= -0.208010114635E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 2) ---------------------------------------
eigenvalue-minimisations : 820
total energy-change (2. order) :-0.3081371E-02 (-0.3331575E-02)
number of electron 143.9999899 magnetization
augmentation part -0.5762203 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8685
0.8685
free energy = -0.208011149096E+03 energy without entropy= -0.208013196909E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 3) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) : 0.8269207E-04 (-0.6626291E-04)
number of electron 143.9999899 magnetization
augmentation part -0.5761363 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3867
1.0632 1.7101
free energy = -0.208011066404E+03 energy without entropy= -0.208013114783E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 4) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.3501462E-04 (-0.5799934E-04)
number of electron 143.9999899 magnetization
augmentation part -0.5763144 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2682
1.9181 0.9433 0.9433
free energy = -0.208011101419E+03 energy without entropy= -0.208013149791E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 5) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.2306146E-05 (-0.1172408E-04)
number of electron 143.9999899 magnetization
augmentation part -0.5761694 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3984
2.4761 1.1194 1.1194 0.8786
free energy = -0.208011103725E+03 energy without entropy= -0.208013151917E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 6) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.8526193E-05 (-0.9467130E-05)
number of electron 143.9999899 magnetization
augmentation part -0.5761694 magnetization
free energy = -0.208011112251E+03 energy without entropy= -0.208013160490E+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 -88.6313 2 -88.6630 3 -88.6414 4 -88.6749 5 -88.3906
6 -88.3984 7 -88.5509 8 -88.6126 9 -88.5491 10 -89.0219
11 -88.6800 12 -89.0254 13 -88.6213 14 -88.6266 15 -88.6286
16 -88.6410 17 -89.0917 18 -89.1262 19 -88.5035 20 -88.5810
21 -89.0272 22 -88.6266 23 -89.0251 24 -76.0350 25 -75.9688
26 -75.8769 27 -75.8640 28 -75.8697 29 -75.8618 30 -76.8873
31 -32.9111 32 -39.2072 33 -39.1700 34 -39.1885 35 -39.1861
36 -40.0332 37 -40.5404 38 -40.0852
E-fermi : 0.5495 XC(G=0): -5.5863 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3493 2.00000
2 -20.5973 2.00000
3 -20.3115 2.00000
4 -20.2016 2.00000
5 -20.0757 2.00000
6 -20.0547 2.00000
7 -19.5676 2.00000
8 -11.2680 2.00000
9 -10.7855 2.00000
10 -10.2838 2.00000
11 -9.7004 2.00000
12 -9.3617 2.00000
13 -9.2446 2.00000
14 -9.1994 2.00000
15 -8.9756 2.00000
16 -8.8350 2.00000
17 -8.7089 2.00000
18 -8.4631 2.00000
19 -8.1766 2.00000
20 -8.0335 2.00000
21 -8.0191 2.00000
22 -7.8302 2.00000
23 -7.5269 2.00000
24 -7.1860 2.00000
25 -7.0365 2.00000
26 -6.7676 2.00000
27 -6.4929 2.00000
28 -6.2985 2.00000
29 -6.2492 2.00000
30 -5.8996 2.00000
31 -5.6495 2.00000
32 -5.6059 2.00000
33 -5.3437 2.00000
34 -5.2396 2.00000
35 -5.0634 2.00000
36 -4.6661 2.00000
37 -4.6281 2.00000
38 -4.4729 2.00000
39 -4.4092 2.00000
40 -4.0225 2.00000
41 -3.9101 2.00000
42 -3.8930 2.00000
43 -3.8303 2.00000
44 -3.7209 2.00000
45 -3.6281 2.00000
46 -3.5776 2.00000
47 -3.4832 2.00000
48 -3.4736 2.00000
49 -3.3874 2.00000
50 -3.1860 2.00000
51 -2.9817 2.00000
52 -2.9685 2.00000
53 -2.8598 2.00000
54 -2.6261 2.00000
55 -2.4779 2.00000
56 -2.4325 2.00000
57 -2.2267 2.00000
58 -2.1178 2.00000
59 -2.0427 2.00000
60 -1.8992 2.00000
61 -1.6426 2.00000
62 -1.5460 2.00000
63 -1.4671 2.00000
64 -1.3918 2.00000
65 -1.2042 2.00000
66 -1.1324 2.00000
67 -0.8477 2.00000
68 -0.5480 2.00000
69 -0.4550 2.00000
70 -0.2810 2.00000
71 0.0284 2.00143
72 0.3819 1.99830
73 1.3942 -0.00000
74 1.4695 -0.00000
75 1.6153 -0.00000
76 1.6496 -0.00000
77 1.8297 -0.00000
78 1.8552 -0.00000
79 1.9851 -0.00000
80 2.0771 -0.00000
81 2.2191 -0.00000
82 2.4422 -0.00000
83 2.6852 -0.00000
84 2.8490 -0.00000
85 3.0185 -0.00000
86 3.2263 -0.00000
87 3.2861 -0.00000
88 3.3606 -0.00000
89 3.3671 -0.00000
90 3.4382 -0.00000
91 3.6086 -0.00000
92 3.6767 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.3491 2.00000
2 -20.4432 2.00000
3 -20.4357 2.00000
4 -20.3112 2.00000
5 -20.2017 2.00000
6 -19.7095 2.00000
7 -19.7057 2.00000
8 -10.8921 2.00000
9 -10.6802 2.00000
10 -10.4959 2.00000
11 -10.0525 2.00000
12 -9.8994 2.00000
13 -9.4804 2.00000
14 -9.3340 2.00000
15 -9.0203 2.00000
16 -8.6518 2.00000
17 -8.3957 2.00000
18 -8.2721 2.00000
19 -8.2517 2.00000
20 -8.0585 2.00000
21 -7.7802 2.00000
22 -7.4257 2.00000
23 -7.3638 2.00000
24 -7.2238 2.00000
25 -7.0888 2.00000
26 -6.7024 2.00000
27 -6.4046 2.00000
28 -6.3937 2.00000
29 -6.3568 2.00000
30 -5.9961 2.00000
31 -5.7917 2.00000
32 -5.4973 2.00000
33 -5.2625 2.00000
34 -5.0660 2.00000
35 -4.7020 2.00000
36 -4.6042 2.00000
37 -4.2813 2.00000
38 -4.2725 2.00000
39 -4.2205 2.00000
40 -4.0832 2.00000
41 -4.0184 2.00000
42 -3.8508 2.00000
43 -3.8050 2.00000
44 -3.7589 2.00000
45 -3.6669 2.00000
46 -3.6291 2.00000
47 -3.5349 2.00000
48 -3.4511 2.00000
49 -3.2616 2.00000
50 -3.2441 2.00000
51 -2.9750 2.00000
52 -2.8574 2.00000
53 -2.7786 2.00000
54 -2.7148 2.00000
55 -2.6102 2.00000
56 -2.5810 2.00000
57 -2.3739 2.00000
58 -2.2112 2.00000
59 -2.0421 2.00000
60 -2.0354 2.00000
61 -2.0127 2.00000
62 -1.8895 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
19.050 26.582 0.001 0.001 -0.000 0.002 0.001 -0.000
26.582 37.097 0.001 0.001 -0.000 0.002 0.002 -0.000
0.001 0.001 4.274 -0.000 -0.000 7.970 -0.000 -0.000
0.001 0.001 -0.000 4.274 0.000 -0.000 7.970 0.000
-0.000 -0.000 -0.000 0.000 4.274 -0.000 0.000 7.969
0.002 0.002 7.970 -0.000 -0.000 14.870 -0.001 -0.000
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total augmentation occupancy for first ion, spin component: 1
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0.012 -0.018 2.981 0.006 0.011 -0.669 0.000 -0.004
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-0.002 0.001 -0.004 0.000 -0.650 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 54.17790 54.17790 54.17790
Ewald 13329.47603-16086.02762 13331.45787 42.47374 63.85365 -91.00641
Hartree 14782.58594-13565.79575 14676.89482 -2.38998 22.29104 -13.06488
E(xc) -533.92587 -534.88160 -532.92820 0.19959 0.09276 -0.17558
Local -29913.83499 27817.62414-29786.04790 -32.80690 -74.35288 89.80109
n-local 696.38713 693.77494 687.75701 0.98892 0.39016 -4.64625
augment -87.25075 -83.34585 -86.35250 -0.54074 -0.54589 1.25991
Kinetic 1674.57034 1699.75924 1649.97234 -8.31475 -11.46347 18.14116
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.1857268 -4.7145951 -5.0686701 -0.3901148 0.2653669 0.3090310
in kB 3.3299862 -7.1827534 -7.7221918 -0.5943455 0.4042903 0.4708132
external PRESSURE = -3.8583197 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
-----------------------------------------------------------------------------------------------
0.197E+00 0.929E+02 0.323E+01 -.137E+00 -.932E+02 -.348E+01 -.788E-01 0.285E+00 0.224E+00 0.276E-03 -.488E-03 -.100E-04
-.589E+00 0.101E+02 0.166E+00 0.609E+00 -.101E+02 -.285E+00 -.337E-01 -.416E-01 0.915E-01 0.765E-04 0.213E-03 -.309E-04
0.550E+00 0.909E+02 -.374E+01 -.487E+00 -.913E+02 0.386E+01 -.774E-01 0.439E+00 -.950E-01 -.275E-03 -.288E-04 -.101E-04
0.628E+00 0.766E+01 0.180E+01 -.511E+00 -.769E+01 -.133E+01 -.110E+00 0.246E-01 -.437E+00 -.420E-03 -.884E-05 -.138E-03
0.227E+02 -.318E+03 0.347E+02 -.217E+02 0.320E+03 -.328E+02 -.987E+00 -.174E+01 -.185E+01 0.139E-02 0.240E-03 0.105E-02
-.150E+02 -.322E+03 -.400E+02 0.136E+02 0.325E+03 0.381E+02 0.142E+01 -.233E+01 0.195E+01 -.108E-02 -.690E-03 -.104E-02
-.299E+01 -.169E+03 -.901E+01 0.316E+01 0.168E+03 0.802E+01 -.231E+00 0.207E+00 0.934E+00 0.111E-03 -.963E-03 -.549E-03
-.348E+01 -.185E+03 0.136E+02 0.328E+01 0.184E+03 -.116E+02 0.204E+00 0.470E+00 -.193E+01 -.521E-03 -.123E-02 -.138E-03
-.139E+01 -.758E+02 -.104E+01 0.139E+01 0.765E+02 0.737E+00 -.804E-02 -.671E+00 0.265E+00 -.468E-05 -.556E-03 0.211E-04
0.219E+01 0.189E+03 0.502E+02 -.221E+01 -.187E+03 -.519E+02 0.678E-02 -.142E+01 0.165E+01 0.378E-03 0.897E-04 0.688E-03
0.181E+00 -.839E+02 -.292E+01 -.446E+00 0.835E+02 0.243E+01 0.272E+00 0.354E+00 0.526E+00 -.468E-03 -.206E-03 0.149E-03
0.185E+01 0.188E+03 -.508E+02 -.194E+01 -.186E+03 0.525E+02 0.931E-01 -.130E+01 -.167E+01 -.272E-04 0.137E-02 0.879E-03
0.558E-01 0.938E+02 0.280E+01 -.840E-01 -.941E+02 -.305E+01 0.240E-01 0.265E+00 0.231E+00 -.189E-03 -.430E-03 -.242E-03
0.591E+00 0.131E+02 -.937E+00 -.570E+00 -.129E+02 0.541E+00 -.233E-01 -.140E+00 0.359E+00 -.271E-03 -.282E-04 0.167E-03
-.354E+00 0.929E+02 -.304E+01 0.320E+00 -.933E+02 0.335E+01 0.326E-01 0.352E+00 -.270E+00 0.165E-03 -.245E-03 0.307E-04
-.857E+00 0.116E+02 0.352E+00 0.670E+00 -.114E+02 -.213E+00 0.164E+00 -.220E+00 -.134E+00 0.181E-03 -.147E-03 -.618E-04
-.360E+02 -.249E+03 0.142E+02 0.392E+02 0.247E+03 -.140E+02 -.313E+01 0.157E+01 -.111E+00 0.376E-02 -.141E-02 0.607E-04
0.991E+01 -.121E+03 0.509E+02 -.100E+02 0.120E+03 -.514E+02 0.973E-01 0.123E+01 0.515E+00 -.107E-02 -.504E-02 -.376E-02
-.122E+01 -.167E+03 0.555E+01 0.135E+01 0.167E+03 -.490E+01 -.141E+00 -.310E+00 -.700E+00 0.582E-03 -.145E-02 -.485E-05
0.203E+01 -.708E+02 -.713E+00 -.197E+01 0.713E+02 0.521E+00 -.105E+00 -.465E+00 0.131E+00 -.424E-03 -.789E-03 -.362E-03
0.217E+01 0.188E+03 0.502E+02 -.220E+01 -.187E+03 -.518E+02 0.429E-01 -.135E+01 0.155E+01 0.514E-03 -.733E-03 0.136E-02
0.200E-01 -.759E+02 -.126E+01 0.259E+00 0.757E+02 0.115E+01 -.281E+00 0.114E+00 0.140E+00 0.230E-03 -.353E-03 -.997E-04
0.170E+01 0.189E+03 -.504E+02 -.173E+01 -.188E+03 0.520E+02 0.528E-01 -.142E+01 -.161E+01 0.324E-04 0.186E-03 0.117E-03
-.371E+02 -.431E+03 0.512E+01 0.663E+02 0.452E+03 -.140E+02 -.292E+02 -.208E+02 0.900E+01 -.136E-02 -.983E-03 -.207E-01
0.157E+02 -.631E+03 0.101E+02 -.205E+02 0.654E+03 -.398E+02 0.465E+01 -.231E+02 0.298E+02 0.459E-02 0.833E-02 0.265E-02
-.256E+02 0.617E+03 0.506E+02 0.491E+02 -.638E+03 -.570E+02 -.235E+02 0.210E+02 0.644E+01 0.730E-02 0.435E-02 0.254E-02
-.260E+02 0.611E+03 -.499E+02 0.494E+02 -.632E+03 0.558E+02 -.234E+02 0.208E+02 -.588E+01 0.451E-02 0.181E-02 0.152E-02
-.255E+02 0.618E+03 0.504E+02 0.490E+02 -.639E+03 -.568E+02 -.236E+02 0.212E+02 0.643E+01 0.104E-01 0.737E-02 0.668E-02
-.259E+02 0.615E+03 -.503E+02 0.492E+02 -.636E+03 0.565E+02 -.234E+02 0.211E+02 -.620E+01 0.366E-02 0.145E-02 -.235E-03
-.196E+02 -.650E+03 0.766E+02 0.154E+02 0.662E+03 -.116E+03 0.445E+01 -.119E+02 0.395E+02 -.527E-02 -.185E-01 -.443E-02
0.670E+02 -.227E+03 -.369E+02 -.688E+02 0.224E+03 0.387E+02 0.186E+01 0.288E+01 -.180E+01 0.651E-03 0.792E-03 -.186E-02
0.422E+02 0.107E+03 -.304E+02 -.475E+02 -.108E+03 0.350E+02 0.534E+01 0.743E+00 -.462E+01 0.352E-03 0.372E-03 -.154E-03
0.414E+02 0.105E+03 0.298E+02 -.467E+02 -.106E+03 -.344E+02 0.528E+01 0.709E+00 0.459E+01 -.907E-03 0.306E-03 -.943E-03
0.421E+02 0.107E+03 -.304E+02 -.474E+02 -.108E+03 0.349E+02 0.531E+01 0.707E+00 -.460E+01 0.155E-02 0.544E-03 -.794E-03
0.417E+02 0.106E+03 0.303E+02 -.470E+02 -.107E+03 -.350E+02 0.529E+01 0.683E+00 0.464E+01 -.470E-03 0.283E-03 -.779E-03
0.280E+02 -.101E+03 -.760E+02 -.307E+02 0.101E+03 0.833E+02 0.285E+01 -.205E+00 -.751E+01 -.673E-05 0.166E-03 0.787E-03
-.619E+02 -.130E+03 -.449E+02 0.679E+02 0.132E+03 0.495E+02 -.614E+01 -.259E+01 -.466E+01 -.127E-02 -.109E-02 -.102E-02
0.521E+02 -.702E+02 -.573E+02 -.576E+02 0.710E+02 0.629E+02 0.546E+01 -.823E+00 -.569E+01 -.415E-02 0.288E-03 0.283E-02
-----------------------------------------------------------------------------------------------
0.914E+02 -.243E+02 -.592E+02 -.639E-13 0.185E-12 -.284E-13 -.914E+02 0.243E+02 0.592E+02 0.225E-01 -.720E-02 -.159E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.32671 6.25663 1.97928 -0.018251 -0.006803 -0.019671
1.33984 8.20644 0.64992 -0.013111 -0.006120 -0.026982
3.23602 6.27820 3.37783 -0.014235 0.004514 0.024877
3.25570 8.23893 4.70292 0.007622 -0.012888 0.037494
1.23414 14.18952 1.55158 0.002918 -0.014588 0.021400
2.33113 14.26873 4.04308 0.048317 0.004653 0.020484
1.35886 11.99354 0.70010 -0.064064 0.023688 -0.054725
3.21628 12.14823 4.70410 0.008546 -0.014528 0.044088
1.33562 10.09837 2.05569 -0.002050 -0.001384 -0.041210
1.32526 4.27164 0.65909 -0.010224 -0.020802 -0.024872
3.27261 10.19103 3.35905 0.007191 -0.036513 0.035800
3.23892 4.28631 4.69543 -0.000677 0.004452 0.017092
5.15210 6.24342 1.99537 -0.003904 0.031674 -0.026807
5.15858 8.18041 0.65785 -0.002117 0.004351 -0.036483
7.07484 6.25495 3.37369 -0.000254 -0.007402 0.036621
7.07392 8.19543 4.71797 -0.023151 -0.023111 0.005824
0.03548 14.01474 3.54276 0.013788 0.012194 0.037425
5.18678 12.09059 0.59706 -0.020379 -0.010434 -0.012487
7.13748 12.03557 4.70138 -0.005747 0.107889 -0.048841
5.16587 10.13834 1.96124 -0.046509 0.016120 -0.060626
5.15534 4.27081 0.66014 0.016718 -0.007090 -0.041408
7.05768 10.11446 3.35545 -0.001422 -0.016104 0.031330
7.07141 4.26705 4.69449 0.020604 0.027701 -0.014451
5.33089 13.43070 1.60969 -0.006079 -0.000694 0.066240
6.68416 15.30586 3.90005 -0.100318 -0.004674 0.149510
1.39015 2.95877 1.72610 0.001821 0.005149 0.012468
3.30278 2.99062 3.60962 0.003901 -0.000097 -0.011644
5.22397 2.95352 1.71968 -0.066291 -0.021157 0.049662
7.13231 2.96237 3.61818 -0.005081 0.000628 0.003488
3.68098 16.05145 1.77967 0.167875 0.086353 0.123600
2.80067 15.19597 2.33093 0.003400 -0.060235 0.014657
0.62244 2.88471 2.37065 0.023354 -0.002446 0.009934
2.53486 2.92027 2.96250 0.026855 -0.014237 0.004037
4.45518 2.88390 2.36572 0.066775 0.008644 -0.013544
6.36755 2.89639 2.96795 0.030629 -0.010619 0.006996
6.35087 15.30615 4.82198 0.078547 0.027103 -0.177646
4.40949 16.35195 2.36435 -0.157082 -0.092833 -0.069108
4.64179 13.50953 2.30308 0.032084 0.019648 -0.072520
-----------------------------------------------------------------------------------
total drift: -0.019097 -0.004239 -0.018964
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -208.0111122511 eV
energy without entropy= -208.0131604903 energy(sigma->0) = -208.01179500
d Force = 0.1397443E-02[ 0.315E-03, 0.248E-02] d Energy = 0.1495895E-02-0.985E-04
d Force =-0.6570503E+01[-0.657E+01,-0.657E+01] d Ewald =-0.6570494E+01-0.975E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.2437346E-03 (-0.8350006E-01)
number of electron 143.9999886 magnetization
augmentation part -0.5722804 magnetization
free energy = -0.208011347459E+03 energy without entropy= -0.208013384122E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 2) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.2630210E-02 (-0.3040983E-02)
number of electron 143.9999886 magnetization
augmentation part -0.5710183 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8797
0.8797
free energy = -0.208013977670E+03 energy without entropy= -0.208016016046E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 3) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.4615014E-04 (-0.9123209E-04)
number of electron 143.9999886 magnetization
augmentation part -0.5732984 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3002
1.3002 1.3002
free energy = -0.208013931519E+03 energy without entropy= -0.208015970645E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 4) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.4789312E-05 (-0.3861934E-04)
number of electron 143.9999886 magnetization
augmentation part -0.5730942 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2965
2.0897 0.8999 0.8999
free energy = -0.208013936309E+03 energy without entropy= -0.208015975412E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 5) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.1609312E-04 (-0.1194904E-04)
number of electron 143.9999886 magnetization
augmentation part -0.5727760 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3333
2.4039 0.8814 1.0239 1.0239
free energy = -0.208013952402E+03 energy without entropy= -0.208015991654E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 6) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.3147581E-05 (-0.5581551E-05)
number of electron 143.9999886 magnetization
augmentation part -0.5727760 magnetization
free energy = -0.208013955549E+03 energy without entropy= -0.208015994934E+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 -88.6367 2 -88.6682 3 -88.6470 4 -88.6802 5 -88.3976
6 -88.4017 7 -88.5580 8 -88.6193 9 -88.5543 10 -89.0281
11 -88.6870 12 -89.0308 13 -88.6274 14 -88.6322 15 -88.6344
16 -88.6467 17 -89.0967 18 -89.1330 19 -88.5085 20 -88.5871
21 -89.0346 22 -88.6316 23 -89.0313 24 -76.0390 25 -75.9636
26 -75.8780 27 -75.8578 28 -75.8694 29 -75.8598 30 -76.8725
31 -32.9094 32 -39.2179 33 -39.1809 34 -39.2241 35 -39.1973
36 -40.0732 37 -40.5836 38 -40.1281
E-fermi : 0.5435 XC(G=0): -5.5867 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.0000 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
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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
19.051 26.583 0.001 0.001 -0.000 0.002 0.001 -0.000
26.583 37.098 0.001 0.001 -0.000 0.002 0.002 -0.000
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0.001 0.002 -0.000 7.970 0.000 -0.001 14.870 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 54.17790 54.17790 54.17790
Ewald 13335.86043-16093.36305 13338.44646 41.80732 65.30260 -90.17046
Hartree 14788.00790-13570.68861 14681.64631 -2.77352 22.60914 -13.17138
E(xc) -533.99790 -534.94362 -532.99147 0.19572 0.09618 -0.17289
Local -29925.68399 27829.50796-29797.14742 -31.84071 -75.84812 89.30479
n-local 696.30359 693.60944 687.61939 0.98803 0.38132 -4.58519
augment -87.22338 -83.31721 -86.36602 -0.53759 -0.55794 1.24537
Kinetic 1675.11276 1700.14902 1649.92193 -8.12449 -11.64060 17.86063
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.5572950 -4.8681790 -4.6929190 -0.2852313 0.3425898 0.3108519
in kB 3.8960757 -7.4167407 -7.1497296 -0.4345539 0.5219405 0.4735873
external PRESSURE = -3.5567982 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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0.422E+02 0.107E+03 -.306E+02 -.476E+02 -.108E+03 0.352E+02 0.535E+01 0.753E+00 -.465E+01 0.226E-03 0.189E-03 0.252E-04
0.416E+02 0.105E+03 0.300E+02 -.469E+02 -.106E+03 -.346E+02 0.531E+01 0.703E+00 0.462E+01 0.578E-04 0.187E-03 -.823E-04
0.424E+02 0.107E+03 -.308E+02 -.478E+02 -.108E+03 0.355E+02 0.539E+01 0.713E+00 -.468E+01 0.901E-03 0.267E-03 -.336E-03
0.417E+02 0.106E+03 0.306E+02 -.470E+02 -.107E+03 -.353E+02 0.530E+01 0.685E+00 0.468E+01 -.633E-04 0.922E-04 -.193E-03
0.276E+02 -.101E+03 -.766E+02 -.304E+02 0.101E+03 0.842E+02 0.283E+01 -.215E+00 -.764E+01 0.680E-03 -.324E-03 -.147E-02
-.620E+02 -.130E+03 -.457E+02 0.682E+02 0.132E+03 0.506E+02 -.622E+01 -.262E+01 -.480E+01 -.105E-02 -.145E-02 -.135E-02
0.523E+02 -.707E+02 -.575E+02 -.579E+02 0.716E+02 0.633E+02 0.552E+01 -.876E+00 -.576E+01 -.762E-03 0.311E-03 0.344E-03
-----------------------------------------------------------------------------------------------
0.916E+02 -.245E+02 -.594E+02 0.213E-13 0.227E-12 0.853E-13 -.917E+02 0.244E+02 0.593E+02 0.327E-01 -.596E-03 0.186E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.32647 6.25578 1.97853 -0.022789 0.004388 -0.014658
1.33846 8.20645 0.64919 -0.013542 -0.015694 -0.025981
3.23498 6.27788 3.37809 -0.008161 0.009704 0.012849
3.25423 8.23850 4.70267 0.002244 -0.016925 0.032180
1.23197 14.18852 1.55246 0.001376 -0.022811 -0.005061
2.32824 14.26610 4.04387 0.049741 0.002356 0.026456
1.35446 11.99296 0.69785 -0.042950 0.020971 -0.034505
3.21410 12.14629 4.70455 -0.002618 -0.007832 0.037345
1.33391 10.09757 2.05399 -0.008812 0.009042 -0.036217
1.32757 4.27158 0.65834 -0.019276 -0.030781 0.001799
3.26941 10.18988 3.35889 0.017228 -0.030544 0.028937
3.24056 4.28729 4.69608 -0.000541 -0.024830 -0.011732
5.15138 6.24426 1.99427 -0.002489 0.023376 -0.009639
5.15705 8.18054 0.65722 -0.000835 0.016489 -0.034099
7.07469 6.25366 3.37404 -0.003674 -0.000441 0.021278
7.07255 8.19426 4.71778 -0.021992 -0.015681 0.000120
0.03432 14.01632 3.54149 -0.034328 0.036820 0.073823
5.18457 12.09208 0.59438 0.003027 -0.021219 0.000497
7.13669 12.03632 4.69915 -0.037225 0.094046 -0.065166
5.16240 10.13981 1.95989 -0.035895 0.012759 -0.051078
5.15682 4.27198 0.65873 0.021141 -0.041585 0.008461
7.05641 10.11303 3.35380 -0.019156 -0.006290 0.034190
7.07344 4.26756 4.69541 0.019212 -0.000209 -0.038315
5.33196 13.43267 1.60549 0.083167 -0.013417 -0.031209
6.68286 15.30872 3.90370 -0.003704 -0.045096 -0.037150
1.39229 2.95975 1.72718 0.028313 0.013124 -0.020822
3.30462 2.99048 3.61012 0.032882 0.028397 0.042610
5.22508 2.95524 1.72238 0.041774 0.023915 -0.073597
7.13355 2.96244 3.61859 0.041659 0.013705 0.048475
3.68378 16.04663 1.78355 -0.087715 -0.066600 0.040829
2.79677 15.19130 2.33258 0.108730 0.040426 -0.039655
0.62617 2.88468 2.37207 -0.003054 -0.000092 0.023629
2.53805 2.92147 2.96334 -0.003650 -0.020237 -0.023213
4.45994 2.88614 2.36695 -0.034752 -0.000432 0.060380
6.37140 2.89675 2.96737 -0.010981 -0.010125 -0.018455
6.35757 15.31007 4.82437 0.013066 0.029052 -0.007502
4.40469 16.34390 2.37094 0.016744 -0.018874 0.062910
4.64525 13.51665 2.29630 -0.062165 0.031144 0.021283
-----------------------------------------------------------------------------------
total drift: -0.014245 -0.019141 0.000175
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -208.0139555494 eV
energy without entropy= -208.0159949342 energy(sigma->0) = -208.01463534
d Force = 0.2849901E-02[ 0.641E-03, 0.506E-02] d Energy = 0.2843298E-02 0.660E-05
d Force =-0.6037521E+01[-0.604E+01,-0.604E+01] d Ewald =-0.6037544E+01 0.223E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.002843 1 .order -0.002850 -0.005059 -0.000641
(g-gl).g = 0.106E-01 g.g = 0.119E-01 gl.gl = 0.132E-01
g(Force) = 0.119E-01 g(Stress)= 0.000E+00 ortho = 0.876E-03
gamma = 0.79927
trial = 0.40229
opt step = 0.46066 (harmonic = 0.46066) maximal distance =0.00815693
next E = -208.014009 (d E = -0.00290)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1318745E-04 (-0.1760732E-02)
number of electron 143.9999885 magnetization
augmentation part -0.5727552 magnetization
free energy = -0.208013939214E+03 energy without entropy= -0.208015976946E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 2) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.6031187E-04 (-0.6663801E-04)
number of electron 143.9999885 magnetization
augmentation part -0.5724718 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9097
0.9097
free energy = -0.208013999526E+03 energy without entropy= -0.208016037485E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 3) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.8039806E-06 (-0.1591620E-05)
number of electron 143.9999885 magnetization
augmentation part -0.5724718 magnetization
free energy = -0.208014000330E+03 energy without entropy= -0.208016038391E+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 -88.6374 2 -88.6692 3 -88.6479 4 -88.6813 5 -88.3988
6 -88.4022 7 -88.5592 8 -88.6205 9 -88.5553 10 -89.0292
11 -88.6882 12 -89.0319 13 -88.6282 14 -88.6331 15 -88.6352
16 -88.6476 17 -89.0980 18 -89.1342 19 -88.5096 20 -88.5879
21 -89.0357 22 -88.6322 23 -89.0324 24 -76.0391 25 -75.9643
26 -75.8786 27 -75.8577 28 -75.8705 29 -75.8600 30 -76.8711
31 -32.9087 32 -39.2195 33 -39.1825 34 -39.2304 35 -39.1991
36 -40.0819 37 -40.5924 38 -40.1329
E-fermi : 0.5425 XC(G=0): -5.5862 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3486 2.00000
2 -20.6029 2.00000
3 -20.3328 2.00000
4 -20.2164 2.00000
5 -20.0835 2.00000
6 -20.0562 2.00000
7 -19.5707 2.00000
8 -11.2761 2.00000
9 -10.7976 2.00000
10 -10.2947 2.00000
11 -9.7081 2.00000
12 -9.3640 2.00000
13 -9.2526 2.00000
14 -9.2074 2.00000
15 -8.9896 2.00000
16 -8.8412 2.00000
17 -8.7180 2.00000
18 -8.4710 2.00000
19 -8.1851 2.00000
20 -8.0441 2.00000
21 -8.0272 2.00000
22 -7.8356 2.00000
23 -7.5374 2.00000
24 -7.1939 2.00000
25 -7.0422 2.00000
26 -6.7732 2.00000
27 -6.4997 2.00000
28 -6.3046 2.00000
29 -6.2554 2.00000
30 -5.9019 2.00000
31 -5.6540 2.00000
32 -5.6073 2.00000
33 -5.3460 2.00000
34 -5.2432 2.00000
35 -5.0643 2.00000
36 -4.6657 2.00000
37 -4.6174 2.00000
38 -4.4736 2.00000
39 -4.4111 2.00000
40 -4.0228 2.00000
41 -3.9109 2.00000
42 -3.8941 2.00000
43 -3.8327 2.00000
44 -3.7236 2.00000
45 -3.6310 2.00000
46 -3.5756 2.00000
47 -3.4853 2.00000
48 -3.4766 2.00000
49 -3.3909 2.00000
50 -3.1915 2.00000
51 -2.9884 2.00000
52 -2.9750 2.00000
53 -2.8622 2.00000
54 -2.6294 2.00000
55 -2.4842 2.00000
56 -2.4389 2.00000
57 -2.2316 2.00000
58 -2.1251 2.00000
59 -2.0500 2.00000
60 -1.9021 2.00000
61 -1.6499 2.00000
62 -1.5531 2.00000
63 -1.4741 2.00000
64 -1.4003 2.00000
65 -1.2121 2.00000
66 -1.1384 2.00000
67 -0.8582 2.00000
68 -0.5561 2.00000
69 -0.4666 2.00000
70 -0.2891 2.00000
71 0.0171 2.00129
72 0.3748 1.99847
73 1.3878 -0.00000
74 1.4618 -0.00000
75 1.6098 -0.00000
76 1.6411 -0.00000
77 1.8216 -0.00000
78 1.8497 -0.00000
79 1.9763 -0.00000
80 2.0720 -0.00000
81 2.2113 -0.00000
82 2.4358 -0.00000
83 2.6757 -0.00000
84 2.8430 -0.00000
85 3.0130 -0.00000
86 3.2210 -0.00000
87 3.2808 -0.00000
88 3.3557 -0.00000
89 3.3610 -0.00000
90 3.4329 -0.00000
91 3.6123 -0.00000
92 3.6697 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.3483 2.00000
2 -20.4461 2.00000
3 -20.4437 2.00000
4 -20.3325 2.00000
5 -20.2165 2.00000
6 -19.7145 2.00000
7 -19.7079 2.00000
8 -10.9038 2.00000
9 -10.6868 2.00000
10 -10.5068 2.00000
11 -10.0618 2.00000
12 -9.9088 2.00000
13 -9.4801 2.00000
14 -9.3467 2.00000
15 -9.0280 2.00000
16 -8.6641 2.00000
17 -8.4029 2.00000
18 -8.2781 2.00000
19 -8.2643 2.00000
20 -8.0669 2.00000
21 -7.7887 2.00000
22 -7.4318 2.00000
23 -7.3694 2.00000
24 -7.2324 2.00000
25 -7.0968 2.00000
26 -6.7078 2.00000
27 -6.4099 2.00000
28 -6.4000 2.00000
29 -6.3633 2.00000
30 -6.0014 2.00000
31 -5.7968 2.00000
32 -5.4958 2.00000
33 -5.2633 2.00000
34 -5.0648 2.00000
35 -4.7024 2.00000
36 -4.5895 2.00000
37 -4.2816 2.00000
38 -4.2724 2.00000
39 -4.2246 2.00000
40 -4.0857 2.00000
41 -4.0206 2.00000
42 -3.8558 2.00000
43 -3.8044 2.00000
44 -3.7592 2.00000
45 -3.6702 2.00000
46 -3.6317 2.00000
47 -3.5379 2.00000
48 -3.4569 2.00000
49 -3.2641 2.00000
50 -3.2477 2.00000
51 -2.9818 2.00000
52 -2.8641 2.00000
53 -2.7832 2.00000
54 -2.7215 2.00000
55 -2.6157 2.00000
56 -2.5868 2.00000
57 -2.3790 2.00000
58 -2.2172 2.00000
59 -2.0502 2.00000
60 -2.0429 2.00000
61 -2.0194 2.00000
62 -1.8996 2.00000
63 -1.7551 2.00000
64 -1.5690 2.00000
65 -1.4114 2.00000
66 -1.2020 2.00000
67 -1.1977 2.00000
68 -1.1242 2.00000
69 -1.0707 2.00000
70 -0.7193 2.00000
71 -0.4960 2.00000
72 -0.3910 2.00000
73 1.4388 -0.00000
74 1.4992 -0.00000
75 1.6968 -0.00000
76 1.8220 -0.00000
77 2.1065 -0.00000
78 2.2629 -0.00000
79 2.3827 -0.00000
80 2.8093 -0.00000
81 2.9362 -0.00000
82 3.0309 -0.00000
83 3.2393 -0.00000
84 3.3292 -0.00000
85 3.4608 -0.00000
86 3.5024 -0.00000
87 3.6617 -0.00000
88 3.6893 -0.00000
89 3.8458 -0.00000
90 3.8777 -0.00000
91 3.9549 -0.00000
92 4.2471 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.3482 2.00000
2 -20.5718 2.00000
3 -20.3240 2.00000
4 -20.2232 2.00000
5 -20.0816 2.00000
6 -20.0543 2.00000
7 -19.6136 2.00000
8 -10.8200 2.00000
9 -10.4225 2.00000
10 -10.0199 2.00000
11 -9.6839 2.00000
12 -9.4052 2.00000
13 -9.3142 2.00000
14 -9.2199 2.00000
15 -9.1435 2.00000
16 -9.1254 2.00000
17 -8.9207 2.00000
18 -8.8075 2.00000
19 -8.4822 2.00000
20 -8.2551 2.00000
21 -8.2284 2.00000
22 -7.9096 2.00000
23 -7.6394 2.00000
24 -7.2328 2.00000
25 -7.1051 2.00000
26 -6.9291 2.00000
27 -6.4889 2.00000
28 -6.3491 2.00000
29 -6.1252 2.00000
30 -5.7864 2.00000
31 -5.7543 2.00000
32 -5.7142 2.00000
33 -5.6362 2.00000
34 -5.3943 2.00000
35 -4.9755 2.00000
36 -4.8815 2.00000
37 -4.6854 2.00000
38 -4.5580 2.00000
39 -4.4509 2.00000
40 -4.4367 2.00000
41 -4.3738 2.00000
42 -4.1436 2.00000
43 -3.9427 2.00000
44 -3.7372 2.00000
45 -3.6888 2.00000
46 -3.5440 2.00000
47 -3.4094 2.00000
48 -3.3777 2.00000
49 -3.2837 2.00000
50 -3.0853 2.00000
51 -2.7720 2.00000
52 -2.6804 2.00000
53 -2.6348 2.00000
54 -2.4795 2.00000
55 -2.2885 2.00000
56 -2.0594 2.00000
57 -1.8867 2.00000
58 -1.7586 2.00000
59 -1.6519 2.00000
60 -1.6100 2.00000
61 -1.5610 2.00000
62 -1.2878 2.00000
63 -1.2102 2.00000
64 -1.0954 2.00000
65 -0.9548 2.00000
66 -0.7812 2.00000
67 -0.6872 2.00000
68 -0.6299 2.00000
69 -0.5900 2.00000
70 -0.3703 2.00000
71 -0.2254 2.00000
72 -0.1151 2.00003
73 1.5530 -0.00000
74 1.6239 -0.00000
75 2.0891 -0.00000
76 2.2043 -0.00000
77 2.3131 -0.00000
78 2.3936 -0.00000
79 2.4451 -0.00000
80 2.5063 -0.00000
81 2.6038 -0.00000
82 2.7268 -0.00000
83 2.7835 -0.00000
84 3.0053 -0.00000
85 3.2213 -0.00000
86 3.3302 -0.00000
87 3.4078 -0.00000
88 3.4719 -0.00000
89 3.5607 -0.00000
90 3.8069 -0.00000
91 3.9048 -0.00000
92 3.9428 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.3478 2.00000
2 -20.4222 2.00000
3 -20.4197 2.00000
4 -20.3235 2.00000
5 -20.2231 2.00000
6 -19.7421 2.00000
7 -19.7353 2.00000
8 -10.4893 2.00000
9 -10.2612 2.00000
10 -10.1411 2.00000
11 -9.7814 2.00000
12 -9.7171 2.00000
13 -9.4418 2.00000
14 -9.3452 2.00000
15 -9.1418 2.00000
16 -8.9657 2.00000
17 -8.9305 2.00000
18 -8.9098 2.00000
19 -8.8437 2.00000
20 -8.3390 2.00000
21 -8.3247 2.00000
22 -8.1329 2.00000
23 -7.6418 2.00000
24 -7.1520 2.00000
25 -7.1368 2.00000
26 -6.6097 2.00000
27 -6.3230 2.00000
28 -5.9489 2.00000
29 -5.7233 2.00000
30 -5.6323 2.00000
31 -5.4693 2.00000
32 -5.3457 2.00000
33 -5.3228 2.00000
34 -5.1077 2.00000
35 -4.9157 2.00000
36 -4.7407 2.00000
37 -4.5741 2.00000
38 -4.4910 2.00000
39 -4.3300 2.00000
40 -4.2564 2.00000
41 -4.0644 2.00000
42 -4.0379 2.00000
43 -4.0093 2.00000
44 -3.9590 2.00000
45 -3.7907 2.00000
46 -3.7040 2.00000
47 -3.4186 2.00000
48 -3.3185 2.00000
49 -3.2891 2.00000
50 -3.1563 2.00000
51 -3.1008 2.00000
52 -3.0196 2.00000
53 -2.8909 2.00000
54 -2.7254 2.00000
55 -2.6852 2.00000
56 -2.5255 2.00000
57 -2.3329 2.00000
58 -2.1536 2.00000
59 -2.0690 2.00000
60 -1.9434 2.00000
61 -1.7345 2.00000
62 -1.5127 2.00000
63 -1.4616 2.00000
64 -1.3862 2.00000
65 -1.2509 2.00000
66 -1.0430 2.00000
67 -0.9572 2.00000
68 -0.8606 2.00000
69 -0.6186 2.00000
70 -0.5041 2.00000
71 -0.3622 2.00000
72 -0.0839 2.00009
73 1.7470 -0.00000
74 2.0748 -0.00000
75 2.4439 -0.00000
76 2.5260 -0.00000
77 2.5719 -0.00000
78 2.7358 -0.00000
79 2.7765 -0.00000
80 2.9110 -0.00000
81 3.0265 -0.00000
82 3.1013 -0.00000
83 3.3277 -0.00000
84 3.4543 -0.00000
85 3.5505 -0.00000
86 3.6193 -0.00000
87 3.7920 -0.00000
88 3.9125 -0.00000
89 4.0213 -0.00000
90 4.1017 -0.00000
91 4.1391 -0.00000
92 4.2667 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.051 26.583 0.001 0.001 -0.000 0.002 0.001 -0.000
26.583 37.098 0.001 0.001 -0.000 0.002 0.002 -0.000
0.001 0.001 4.275 -0.000 -0.000 7.970 -0.000 -0.000
0.001 0.001 -0.000 4.275 0.000 -0.000 7.970 0.000
-0.000 -0.000 -0.000 0.000 4.274 -0.000 0.000 7.970
0.002 0.002 7.970 -0.000 -0.000 14.870 -0.001 -0.000
0.001 0.002 -0.000 7.970 0.000 -0.001 14.870 0.000
-0.000 -0.000 -0.000 0.000 7.970 -0.000 0.000 14.870
total augmentation occupancy for first ion, spin component: 1
5.582 -2.092 0.010 0.042 0.006 -0.003 -0.013 -0.002
-2.092 0.898 -0.017 -0.038 -0.001 0.004 0.009 0.001
0.010 -0.017 2.981 0.008 0.010 -0.669 -0.000 -0.004
0.042 -0.038 0.008 2.910 0.001 0.000 -0.654 -0.000
0.006 -0.001 0.010 0.001 2.920 -0.004 -0.000 -0.649
-0.003 0.004 -0.669 0.000 -0.004 0.158 -0.000 0.001
-0.013 0.009 -0.000 -0.654 -0.000 -0.000 0.155 0.000
-0.002 0.001 -0.004 -0.000 -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 54.17790 54.17790 54.17790
Ewald 13336.78443-16094.42659 13339.46202 41.70932 65.51276 -90.04784
Hartree 14788.77661-13571.35352 14682.31528 -2.83224 22.65770 -13.18788
E(xc) -534.00744 -534.95143 -532.99962 0.19504 0.09674 -0.17249
Local -29927.37849 27831.19388-29798.73071 -31.69417 -76.07060 89.23385
n-local 696.29534 693.58728 687.59941 0.98573 0.37882 -4.57651
augment -87.21849 -83.31167 -86.36783 -0.53697 -0.55981 1.24311
Kinetic 1675.20659 1700.22198 1649.92337 -8.09599 -11.66775 17.81858
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.6364452 -4.8621575 -4.6201846 -0.2692800 0.3478558 0.3108069
in kB 4.0166622 -7.4075670 -7.0389176 -0.4102519 0.5299633 0.4735188
external PRESSURE = -3.4766075 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
-----------------------------------------------------------------------------------------------
0.263E+00 0.929E+02 0.323E+01 -.196E+00 -.932E+02 -.347E+01 -.901E-01 0.310E+00 0.232E+00 -.219E-03 -.700E-04 0.163E-03
-.547E+00 0.101E+02 0.146E+00 0.568E+00 -.101E+02 -.264E+00 -.347E-01 -.649E-01 0.919E-01 0.523E-04 -.481E-03 0.126E-03
0.512E+00 0.908E+02 -.368E+01 -.454E+00 -.913E+02 0.380E+01 -.652E-01 0.439E+00 -.110E+00 0.260E-03 -.256E-03 -.227E-03
0.567E+00 0.764E+01 0.181E+01 -.455E+00 -.768E+01 -.134E+01 -.113E+00 0.248E-01 -.442E+00 0.449E-03 -.733E-04 0.108E-04
0.226E+02 -.318E+03 0.348E+02 -.216E+02 0.320E+03 -.329E+02 -.103E+01 -.176E+01 -.192E+01 0.117E-02 -.801E-03 -.102E-02
-.152E+02 -.322E+03 -.402E+02 0.138E+02 0.324E+03 0.382E+02 0.142E+01 -.234E+01 0.203E+01 0.112E-02 -.474E-03 0.831E-03
-.308E+01 -.169E+03 -.913E+01 0.323E+01 0.168E+03 0.813E+01 -.197E+00 0.217E+00 0.974E+00 0.117E-02 0.826E-03 0.753E-03
-.354E+01 -.184E+03 0.136E+02 0.335E+01 0.184E+03 -.116E+02 0.191E+00 0.468E+00 -.193E+01 0.533E-03 0.872E-03 0.104E-03
-.141E+01 -.759E+02 -.105E+01 0.140E+01 0.766E+02 0.745E+00 0.406E-02 -.645E+00 0.268E+00 0.551E-03 0.815E-03 0.353E-03
0.223E+01 0.189E+03 0.502E+02 -.224E+01 -.188E+03 -.518E+02 -.909E-02 -.145E+01 0.167E+01 -.747E-03 0.552E-04 -.157E-03
0.757E-01 -.839E+02 -.287E+01 -.341E+00 0.835E+02 0.237E+01 0.282E+00 0.365E+00 0.522E+00 0.673E-03 0.733E-03 -.146E-03
0.182E+01 0.188E+03 -.507E+02 -.192E+01 -.187E+03 0.524E+02 0.928E-01 -.133E+01 -.170E+01 -.437E-03 0.814E-03 0.272E-03
0.271E-01 0.938E+02 0.270E+01 -.580E-01 -.940E+02 -.297E+01 0.281E-01 0.258E+00 0.266E+00 0.286E-03 -.212E-03 0.538E-03
0.539E+00 0.129E+02 -.962E+00 -.521E+00 -.128E+02 0.572E+00 -.195E-01 -.121E+00 0.357E+00 0.468E-03 0.557E-04 0.188E-03
-.299E+00 0.929E+02 -.294E+01 0.271E+00 -.933E+02 0.325E+01 0.231E-01 0.360E+00 -.299E+00 -.136E-03 -.146E-03 -.349E-03
-.792E+00 0.116E+02 0.379E+00 0.607E+00 -.114E+02 -.245E+00 0.163E+00 -.206E+00 -.135E+00 -.160E-04 0.867E-04 -.327E-04
-.355E+02 -.249E+03 0.143E+02 0.387E+02 0.248E+03 -.142E+02 -.326E+01 0.165E+01 -.676E-01 0.171E-03 -.658E-03 -.597E-03
0.101E+02 -.121E+03 0.508E+02 -.102E+02 0.120E+03 -.513E+02 0.123E+00 0.121E+01 0.533E+00 -.557E-03 -.954E-03 0.598E-03
-.102E+01 -.167E+03 0.574E+01 0.117E+01 0.167E+03 -.509E+01 -.187E+00 -.333E+00 -.720E+00 -.960E-04 -.678E-03 0.474E-04
0.201E+01 -.710E+02 -.780E+00 -.195E+01 0.715E+02 0.583E+00 -.936E-01 -.464E+00 0.146E+00 0.523E-03 0.462E-03 0.410E-03
0.207E+01 0.189E+03 0.501E+02 -.210E+01 -.187E+03 -.517E+02 0.497E-01 -.144E+01 0.163E+01 0.115E-03 -.505E-05 -.208E-03
0.189E+00 -.758E+02 -.126E+01 0.103E+00 0.757E+02 0.115E+01 -.313E+00 0.120E+00 0.151E+00 -.311E-03 0.312E-03 0.260E-03
0.165E+01 0.190E+03 -.504E+02 -.168E+01 -.188E+03 0.520E+02 0.485E-01 -.146E+01 -.162E+01 -.129E-03 0.456E-03 0.426E-03
-.375E+02 -.431E+03 0.522E+01 0.669E+02 0.451E+03 -.144E+02 -.293E+02 -.206E+02 0.912E+01 -.514E-02 -.929E-02 0.183E-01
0.157E+02 -.631E+03 0.107E+02 -.206E+02 0.654E+03 -.407E+02 0.484E+01 -.230E+02 0.299E+02 0.113E-01 -.180E-01 -.218E-01
-.255E+02 0.617E+03 0.507E+02 0.491E+02 -.638E+03 -.572E+02 -.235E+02 0.210E+02 0.645E+01 -.966E-02 -.176E-02 -.558E-02
-.261E+02 0.611E+03 -.502E+02 0.496E+02 -.632E+03 0.561E+02 -.234E+02 0.208E+02 -.593E+01 -.708E-02 0.363E-02 0.343E-04
-.258E+02 0.617E+03 0.510E+02 0.495E+02 -.639E+03 -.576E+02 -.237E+02 0.211E+02 0.654E+01 -.113E-02 -.236E-02 -.162E-01
-.260E+02 0.616E+03 -.505E+02 0.493E+02 -.637E+03 0.568E+02 -.233E+02 0.211E+02 -.629E+01 -.343E-02 0.188E-02 -.150E-03
-.191E+02 -.650E+03 0.767E+02 0.146E+02 0.662E+03 -.116E+03 0.437E+01 -.118E+02 0.397E+02 -.276E-01 0.375E-02 -.145E-01
0.668E+02 -.228E+03 -.362E+02 -.686E+02 0.225E+03 0.379E+02 0.191E+01 0.292E+01 -.181E+01 0.267E-03 0.146E-03 -.113E-02
0.422E+02 0.107E+03 -.306E+02 -.476E+02 -.108E+03 0.353E+02 0.536E+01 0.754E+00 -.465E+01 -.248E-03 0.138E-03 -.643E-03
0.416E+02 0.105E+03 0.300E+02 -.469E+02 -.106E+03 -.347E+02 0.531E+01 0.702E+00 0.462E+01 -.245E-03 0.335E-03 0.270E-03
0.425E+02 0.107E+03 -.308E+02 -.479E+02 -.108E+03 0.356E+02 0.540E+01 0.714E+00 -.469E+01 -.554E-03 0.442E-04 -.503E-03
0.417E+02 0.106E+03 0.307E+02 -.470E+02 -.107E+03 -.354E+02 0.531E+01 0.685E+00 0.468E+01 0.292E-03 0.197E-03 0.281E-03
0.275E+02 -.101E+03 -.766E+02 -.303E+02 0.101E+03 0.843E+02 0.283E+01 -.216E+00 -.766E+01 -.767E-04 -.151E-02 0.501E-03
-.620E+02 -.130E+03 -.458E+02 0.682E+02 0.132E+03 0.507E+02 -.623E+01 -.263E+01 -.482E+01 -.812E-03 0.617E-04 -.850E-03
0.524E+02 -.707E+02 -.575E+02 -.580E+02 0.717E+02 0.633E+02 0.553E+01 -.883E+00 -.577E+01 -.412E-03 -.888E-03 0.928E-03
-----------------------------------------------------------------------------------------------
0.917E+02 -.245E+02 -.594E+02 0.000E+00 0.199E-12 0.355E-13 -.917E+02 0.245E+02 0.594E+02 -.396E-01 -.230E-01 -.386E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.32643 6.25566 1.97842 -0.023290 0.005991 -0.013593
1.33826 8.20645 0.64908 -0.013112 -0.017457 -0.025353
3.23483 6.27783 3.37812 -0.006948 0.010453 0.011089
3.25402 8.23844 4.70264 0.000554 -0.017023 0.030688
1.23166 14.18837 1.55259 0.000515 -0.023927 -0.007508
2.32782 14.26572 4.04399 0.050436 0.002591 0.027218
1.35382 11.99288 0.69753 -0.038852 0.020840 -0.030719
3.21378 12.14601 4.70462 -0.004449 -0.006247 0.036320
1.33366 10.09745 2.05375 -0.009641 0.010504 -0.035321
1.32791 4.27157 0.65823 -0.021228 -0.032444 0.005998
3.26895 10.18971 3.35886 0.018436 -0.028327 0.027909
3.24080 4.28744 4.69617 -0.000952 -0.029507 -0.016038
5.15127 6.24439 1.99411 -0.002201 0.022135 -0.006846
5.15683 8.18056 0.65712 -0.000454 0.018118 -0.033474
7.07467 6.25347 3.37409 -0.004385 0.001310 0.019127
7.07235 8.19409 4.71775 -0.021699 -0.014224 -0.000650
0.03415 14.01654 3.54130 -0.040773 0.040061 0.079046
5.18425 12.09230 0.59399 0.005769 -0.022310 0.002458
7.13657 12.03643 4.69882 -0.041315 0.093554 -0.067247
5.16189 10.14003 1.95970 -0.034272 0.011728 -0.050273
5.15704 4.27215 0.65853 0.020871 -0.046741 0.016298
7.05622 10.11282 3.35356 -0.020852 -0.004710 0.035066
7.07374 4.26763 4.69555 0.019463 -0.003771 -0.040291
5.33212 13.43296 1.60488 0.095764 -0.016680 -0.046348
6.68267 15.30914 3.90423 0.007636 -0.051188 -0.061155
1.39260 2.95989 1.72734 0.032294 0.013403 -0.025582
3.30489 2.99046 3.61019 0.036657 0.031820 0.050481
5.22525 2.95548 1.72277 0.057339 0.027502 -0.091113
7.13373 2.96245 3.61865 0.047756 0.015203 0.054873
3.68418 16.04593 1.78411 -0.122078 -0.084093 0.020280
2.79621 15.19063 2.33282 0.122850 0.052825 -0.045671
0.62671 2.88468 2.37227 -0.006956 0.000066 0.025735
2.53851 2.92164 2.96347 -0.007908 -0.021275 -0.026742
4.46063 2.88646 2.36713 -0.049153 -0.001865 0.070854
6.37196 2.89680 2.96728 -0.016748 -0.010252 -0.021628
6.35854 15.31064 4.82472 0.004549 0.029102 0.014996
4.40399 16.34273 2.37190 0.041903 -0.007924 0.082215
4.64576 13.51769 2.29532 -0.075528 0.032758 0.034898
-----------------------------------------------------------------------------------
total drift: -0.011169 -0.019005 -0.005023
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -208.0140003302 eV
energy without entropy= -208.0160383905 energy(sigma->0) = -208.01467968
d Force = 0.4398548E-04[-0.503E-05, 0.930E-04] d Energy = 0.4478082E-04-0.795E-06
d Force =-0.8760253E+00[-0.876E+00,-0.876E+00] d Ewald =-0.8760254E+00 0.704E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.2383271E-03 (-0.7328303E-01)
number of electron 143.9999875 magnetization
augmentation part -0.5724862 magnetization
free energy = -0.208014237853E+03 energy without entropy= -0.208016272386E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 2) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.2435622E-02 (-0.2618483E-02)
number of electron 143.9999875 magnetization
augmentation part -0.5722592 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8877
0.8877
free energy = -0.208016673475E+03 energy without entropy= -0.208018707368E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 3) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) : 0.4635056E-04 (-0.4333591E-04)
number of electron 143.9999875 magnetization
augmentation part -0.5719471 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5234
1.0706 1.9762
free energy = -0.208016627125E+03 energy without entropy= -0.208018661008E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 4) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) :-0.7192542E-05 (-0.3140812E-04)
number of electron 143.9999875 magnetization
augmentation part -0.5723551 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3298
2.2007 1.0145 0.7742
free energy = -0.208016634317E+03 energy without entropy= -0.208018668324E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 5) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.1388698E-04 (-0.1423506E-04)
number of electron 143.9999875 magnetization
augmentation part -0.5721269 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2967
2.3448 0.9131 0.9645 0.9645
free energy = -0.208016648204E+03 energy without entropy= -0.208018682031E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 6) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.1963586E-05 (-0.2949366E-05)
number of electron 143.9999875 magnetization
augmentation part -0.5721269 magnetization
free energy = -0.208016646240E+03 energy without entropy= -0.208018680020E+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 -88.6339 2 -88.6651 3 -88.6439 4 -88.6773 5 -88.3960
6 -88.3985 7 -88.5557 8 -88.6168 9 -88.5505 10 -89.0267
11 -88.6857 12 -89.0281 13 -88.6249 14 -88.6297 15 -88.6321
16 -88.6447 17 -89.0958 18 -89.1306 19 -88.5054 20 -88.5845
21 -89.0324 22 -88.6286 23 -89.0290 24 -76.0406 25 -75.9710
26 -75.8821 27 -75.8609 28 -75.8722 29 -75.8614 30 -76.8859
31 -32.9047 32 -39.2193 33 -39.1804 34 -39.2262 35 -39.1930
36 -40.1055 37 -40.6086 38 -40.1233
E-fermi : 0.5467 XC(G=0): -5.5825 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3762 2.00000
2 -20.6039 2.00000
3 -20.3326 2.00000
4 -20.2311 2.00000
5 -20.0849 2.00000
6 -20.0575 2.00000
7 -19.5726 2.00000
8 -11.2731 2.00000
9 -10.7968 2.00000
10 -10.2938 2.00000
11 -9.7123 2.00000
12 -9.3724 2.00000
13 -9.2509 2.00000
14 -9.2068 2.00000
15 -8.9890 2.00000
16 -8.8408 2.00000
17 -8.7191 2.00000
18 -8.4750 2.00000
19 -8.1842 2.00000
20 -8.0447 2.00000
21 -8.0304 2.00000
22 -7.8333 2.00000
23 -7.5352 2.00000
24 -7.1952 2.00000
25 -7.0401 2.00000
26 -6.7716 2.00000
27 -6.5002 2.00000
28 -6.3036 2.00000
29 -6.2561 2.00000
30 -5.9013 2.00000
31 -5.6542 2.00000
32 -5.6131 2.00000
33 -5.3459 2.00000
34 -5.2432 2.00000
35 -5.0656 2.00000
36 -4.6700 2.00000
37 -4.6304 2.00000
38 -4.4759 2.00000
39 -4.4164 2.00000
40 -4.0263 2.00000
41 -3.9124 2.00000
42 -3.8966 2.00000
43 -3.8343 2.00000
44 -3.7275 2.00000
45 -3.6327 2.00000
46 -3.5764 2.00000
47 -3.4862 2.00000
48 -3.4779 2.00000
49 -3.3922 2.00000
50 -3.1911 2.00000
51 -2.9860 2.00000
52 -2.9718 2.00000
53 -2.8627 2.00000
54 -2.6251 2.00000
55 -2.4813 2.00000
56 -2.4353 2.00000
57 -2.2271 2.00000
58 -2.1224 2.00000
59 -2.0480 2.00000
60 -1.9001 2.00000
61 -1.6478 2.00000
62 -1.5504 2.00000
63 -1.4693 2.00000
64 -1.3984 2.00000
65 -1.2114 2.00000
66 -1.1351 2.00000
67 -0.8561 2.00000
68 -0.5534 2.00000
69 -0.4646 2.00000
70 -0.2881 2.00000
71 0.0193 2.00123
72 0.3790 1.99854
73 1.3917 -0.00000
74 1.4625 -0.00000
75 1.6148 -0.00000
76 1.6457 -0.00000
77 1.8248 -0.00000
78 1.8567 -0.00000
79 1.9795 -0.00000
80 2.0760 -0.00000
81 2.2123 -0.00000
82 2.4371 -0.00000
83 2.6754 -0.00000
84 2.8454 -0.00000
85 3.0153 -0.00000
86 3.2245 -0.00000
87 3.2850 -0.00000
88 3.3608 -0.00000
89 3.3644 -0.00000
90 3.4380 -0.00000
91 3.6137 -0.00000
92 3.6721 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.3760 2.00000
2 -20.4481 2.00000
3 -20.4438 2.00000
4 -20.3323 2.00000
5 -20.2312 2.00000
6 -19.7152 2.00000
7 -19.7106 2.00000
8 -10.9020 2.00000
9 -10.6834 2.00000
10 -10.5060 2.00000
11 -10.0590 2.00000
12 -9.9094 2.00000
13 -9.4915 2.00000
14 -9.3480 2.00000
15 -9.0304 2.00000
16 -8.6626 2.00000
17 -8.4084 2.00000
18 -8.2794 2.00000
19 -8.2653 2.00000
20 -8.0673 2.00000
21 -7.7902 2.00000
22 -7.4286 2.00000
23 -7.3668 2.00000
24 -7.2306 2.00000
25 -7.0960 2.00000
26 -6.7060 2.00000
27 -6.4078 2.00000
28 -6.3997 2.00000
29 -6.3620 2.00000
30 -6.0031 2.00000
31 -5.7989 2.00000
32 -5.5039 2.00000
33 -5.2641 2.00000
34 -5.0699 2.00000
35 -4.7041 2.00000
36 -4.6056 2.00000
37 -4.2837 2.00000
38 -4.2746 2.00000
39 -4.2254 2.00000
40 -4.0874 2.00000
41 -4.0237 2.00000
42 -3.8571 2.00000
43 -3.8049 2.00000
44 -3.7609 2.00000
45 -3.6714 2.00000
46 -3.6335 2.00000
47 -3.5369 2.00000
48 -3.4583 2.00000
49 -3.2645 2.00000
50 -3.2478 2.00000
51 -2.9807 2.00000
52 -2.8627 2.00000
53 -2.7807 2.00000
54 -2.7196 2.00000
55 -2.6115 2.00000
56 -2.5833 2.00000
57 -2.3749 2.00000
58 -2.2135 2.00000
59 -2.0475 2.00000
60 -2.0395 2.00000
61 -2.0164 2.00000
62 -1.8991 2.00000
63 -1.7517 2.00000
64 -1.5670 2.00000
65 -1.4098 2.00000
66 -1.2006 2.00000
67 -1.1954 2.00000
68 -1.1197 2.00000
69 -1.0684 2.00000
70 -0.7181 2.00000
71 -0.4924 2.00000
72 -0.3885 2.00000
73 1.4420 -0.00000
74 1.5022 -0.00000
75 1.6986 -0.00000
76 1.8239 -0.00000
77 2.1102 -0.00000
78 2.2666 -0.00000
79 2.3863 -0.00000
80 2.8123 -0.00000
81 2.9401 -0.00000
82 3.0313 -0.00000
83 3.2432 -0.00000
84 3.3335 -0.00000
85 3.4666 -0.00000
86 3.5078 -0.00000
87 3.6671 -0.00000
88 3.6912 -0.00000
89 3.8496 -0.00000
90 3.8784 -0.00000
91 3.9569 -0.00000
92 4.2514 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.3758 2.00000
2 -20.5727 2.00000
3 -20.3224 2.00000
4 -20.2394 2.00000
5 -20.0830 2.00000
6 -20.0557 2.00000
7 -19.6157 2.00000
8 -10.8172 2.00000
9 -10.4222 2.00000
10 -10.0200 2.00000
11 -9.6862 2.00000
12 -9.4072 2.00000
13 -9.3145 2.00000
14 -9.2197 2.00000
15 -9.1434 2.00000
16 -9.1262 2.00000
17 -8.9215 2.00000
18 -8.8064 2.00000
19 -8.4828 2.00000
20 -8.2597 2.00000
21 -8.2321 2.00000
22 -7.9128 2.00000
23 -7.6355 2.00000
24 -7.2324 2.00000
25 -7.1050 2.00000
26 -6.9294 2.00000
27 -6.4860 2.00000
28 -6.3470 2.00000
29 -6.1229 2.00000
30 -5.7853 2.00000
31 -5.7522 2.00000
32 -5.7156 2.00000
33 -5.6394 2.00000
34 -5.3950 2.00000
35 -4.9770 2.00000
36 -4.8868 2.00000
37 -4.6879 2.00000
38 -4.5704 2.00000
39 -4.4522 2.00000
40 -4.4393 2.00000
41 -4.3794 2.00000
42 -4.1459 2.00000
43 -3.9446 2.00000
44 -3.7393 2.00000
45 -3.6912 2.00000
46 -3.5467 2.00000
47 -3.4123 2.00000
48 -3.3798 2.00000
49 -3.2882 2.00000
50 -3.0846 2.00000
51 -2.7706 2.00000
52 -2.6783 2.00000
53 -2.6318 2.00000
54 -2.4771 2.00000
55 -2.2858 2.00000
56 -2.0580 2.00000
57 -1.8829 2.00000
58 -1.7559 2.00000
59 -1.6493 2.00000
60 -1.6078 2.00000
61 -1.5585 2.00000
62 -1.2844 2.00000
63 -1.2075 2.00000
64 -1.0914 2.00000
65 -0.9512 2.00000
66 -0.7777 2.00000
67 -0.6856 2.00000
68 -0.6267 2.00000
69 -0.5878 2.00000
70 -0.3683 2.00000
71 -0.2229 2.00000
72 -0.1126 2.00003
73 1.5571 -0.00000
74 1.6255 -0.00000
75 2.0918 -0.00000
76 2.2066 -0.00000
77 2.3182 -0.00000
78 2.3952 -0.00000
79 2.4493 -0.00000
80 2.5081 -0.00000
81 2.6058 -0.00000
82 2.7300 -0.00000
83 2.7863 -0.00000
84 3.0085 -0.00000
85 3.2242 -0.00000
86 3.3328 -0.00000
87 3.4115 -0.00000
88 3.4774 -0.00000
89 3.5646 -0.00000
90 3.8103 -0.00000
91 3.9087 -0.00000
92 3.9463 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.3755 2.00000
2 -20.4243 2.00000
3 -20.4197 2.00000
4 -20.3220 2.00000
5 -20.2392 2.00000
6 -19.7429 2.00000
7 -19.7382 2.00000
8 -10.4883 2.00000
9 -10.2580 2.00000
10 -10.1405 2.00000
11 -9.7801 2.00000
12 -9.7206 2.00000
13 -9.4479 2.00000
14 -9.3446 2.00000
15 -9.1445 2.00000
16 -8.9633 2.00000
17 -8.9277 2.00000
18 -8.9059 2.00000
19 -8.8430 2.00000
20 -8.3421 2.00000
21 -8.3283 2.00000
22 -8.1406 2.00000
23 -7.6422 2.00000
24 -7.1515 2.00000
25 -7.1365 2.00000
26 -6.6106 2.00000
27 -6.3240 2.00000
28 -5.9460 2.00000
29 -5.7218 2.00000
30 -5.6320 2.00000
31 -5.4729 2.00000
32 -5.3458 2.00000
33 -5.3221 2.00000
34 -5.1101 2.00000
35 -4.9174 2.00000
36 -4.7433 2.00000
37 -4.5894 2.00000
38 -4.4945 2.00000
39 -4.3305 2.00000
40 -4.2577 2.00000
41 -4.0647 2.00000
42 -4.0399 2.00000
43 -4.0108 2.00000
44 -3.9596 2.00000
45 -3.7925 2.00000
46 -3.7043 2.00000
47 -3.4223 2.00000
48 -3.3202 2.00000
49 -3.2912 2.00000
50 -3.1551 2.00000
51 -3.1008 2.00000
52 -3.0182 2.00000
53 -2.8881 2.00000
54 -2.7236 2.00000
55 -2.6831 2.00000
56 -2.5240 2.00000
57 -2.3309 2.00000
58 -2.1498 2.00000
59 -2.0660 2.00000
60 -1.9391 2.00000
61 -1.7315 2.00000
62 -1.5089 2.00000
63 -1.4601 2.00000
64 -1.3851 2.00000
65 -1.2499 2.00000
66 -1.0402 2.00000
67 -0.9542 2.00000
68 -0.8576 2.00000
69 -0.6161 2.00000
70 -0.5010 2.00000
71 -0.3602 2.00000
72 -0.0812 2.00008
73 1.7510 -0.00000
74 2.0785 -0.00000
75 2.4471 -0.00000
76 2.5276 -0.00000
77 2.5747 -0.00000
78 2.7392 -0.00000
79 2.7800 -0.00000
80 2.9147 -0.00000
81 3.0304 -0.00000
82 3.1055 -0.00000
83 3.3295 -0.00000
84 3.4574 -0.00000
85 3.5528 -0.00000
86 3.6209 -0.00000
87 3.7944 -0.00000
88 3.9164 -0.00000
89 4.0253 -0.00000
90 4.1062 -0.00000
91 4.1414 -0.00000
92 4.2708 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.051 26.583 0.001 0.001 -0.000 0.002 0.001 -0.000
26.583 37.097 0.001 0.001 -0.000 0.002 0.002 -0.000
0.001 0.001 4.274 -0.000 -0.000 7.970 -0.000 -0.000
0.001 0.001 -0.000 4.274 0.000 -0.000 7.970 0.000
-0.000 -0.000 -0.000 0.000 4.274 -0.000 0.000 7.969
0.002 0.002 7.970 -0.000 -0.000 14.870 -0.001 -0.000
0.001 0.002 -0.000 7.970 0.000 -0.001 14.870 0.000
-0.000 -0.000 -0.000 0.000 7.969 -0.000 0.000 14.869
total augmentation occupancy for first ion, spin component: 1
5.579 -2.091 0.009 0.042 0.006 -0.003 -0.012 -0.003
-2.091 0.897 -0.016 -0.038 -0.002 0.004 0.009 0.001
0.009 -0.016 2.980 0.008 0.009 -0.668 -0.000 -0.003
0.042 -0.038 0.008 2.910 0.001 -0.000 -0.654 0.000
0.006 -0.002 0.009 0.001 2.917 -0.003 0.000 -0.648
-0.003 0.004 -0.668 -0.000 -0.003 0.158 -0.000 0.001
-0.012 0.009 -0.000 -0.654 0.000 -0.000 0.155 -0.000
-0.003 0.001 -0.003 0.000 -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 54.17790 54.17790 54.17790
Ewald 13342.17027-16100.56217 13346.48302 41.10025 66.21025 -89.41983
Hartree 14795.02717-13577.84536 14688.91651 -3.10375 22.90464 -13.20689
E(xc) -534.03774 -534.98447 -533.02426 0.19419 0.10074 -0.16918
Local -29939.34408 27843.86148-29812.10070 -30.86221 -76.86543 88.81073
n-local 696.29631 693.65139 687.59871 0.93653 0.35916 -4.56056
augment -87.19626 -83.30910 -86.37952 -0.52945 -0.57022 1.22914
Kinetic 1675.56232 1700.40264 1649.80748 -7.89796 -11.81624 17.56847
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.6558882 -4.6076881 -4.5208630 -0.1623997 0.3229013 0.2518805
in kB 4.0462839 -7.0198791 -6.8875999 -0.2474183 0.4919448 0.3837435
external PRESSURE = -3.2870650 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
-----------------------------------------------------------------------------------------------
0.283E+00 0.929E+02 0.321E+01 -.213E+00 -.932E+02 -.346E+01 -.934E-01 0.321E+00 0.239E+00 0.323E-04 -.752E-04 -.194E-03
-.507E+00 0.101E+02 0.114E+00 0.530E+00 -.101E+02 -.226E+00 -.355E-01 -.790E-01 0.945E-01 0.229E-03 -.587E-04 -.374E-03
0.496E+00 0.909E+02 -.360E+01 -.437E+00 -.913E+02 0.373E+01 -.591E-01 0.433E+00 -.127E+00 -.379E-03 0.303E-03 0.740E-03
0.561E+00 0.764E+01 0.184E+01 -.448E+00 -.769E+01 -.137E+01 -.116E+00 0.274E-01 -.452E+00 -.132E-03 -.298E-03 0.329E-03
0.225E+02 -.318E+03 0.347E+02 -.214E+02 0.320E+03 -.328E+02 -.103E+01 -.175E+01 -.192E+01 -.148E-02 -.236E-03 -.424E-03
-.152E+02 -.322E+03 -.401E+02 0.138E+02 0.324E+03 0.381E+02 0.140E+01 -.233E+01 0.203E+01 -.131E-02 -.108E-03 0.568E-03
-.313E+01 -.168E+03 -.922E+01 0.328E+01 0.168E+03 0.822E+01 -.181E+00 0.207E+00 0.100E+01 -.101E-02 0.570E-03 -.914E-03
-.356E+01 -.184E+03 0.137E+02 0.336E+01 0.184E+03 -.117E+02 0.177E+00 0.461E+00 -.194E+01 -.497E-03 -.176E-03 0.582E-03
-.144E+01 -.760E+02 -.109E+01 0.141E+01 0.766E+02 0.785E+00 0.121E-01 -.629E+00 0.281E+00 -.231E-03 -.504E-03 -.579E-03
0.227E+01 0.189E+03 0.502E+02 -.228E+01 -.188E+03 -.519E+02 -.137E-01 -.143E+01 0.166E+01 0.170E-03 -.442E-04 -.372E-03
0.603E-01 -.839E+02 -.280E+01 -.321E+00 0.835E+02 0.230E+01 0.277E+00 0.375E+00 0.509E+00 -.243E-03 -.731E-03 0.611E-03
0.184E+01 0.188E+03 -.507E+02 -.193E+01 -.187E+03 0.524E+02 0.929E-01 -.129E+01 -.167E+01 -.110E-03 0.215E-04 0.126E-03
0.283E-01 0.937E+02 0.264E+01 -.606E-01 -.939E+02 -.292E+01 0.314E-01 0.253E+00 0.286E+00 -.118E-03 0.280E-03 -.436E-03
0.493E+00 0.128E+02 -.102E+01 -.476E+00 -.127E+02 0.636E+00 -.202E-01 -.115E+00 0.366E+00 -.518E-03 -.246E-03 -.624E-03
-.251E+00 0.929E+02 -.284E+01 0.226E+00 -.933E+02 0.316E+01 0.152E-01 0.370E+00 -.321E+00 0.422E-03 -.121E-03 0.824E-03
-.779E+00 0.115E+02 0.417E+00 0.594E+00 -.114E+02 -.282E+00 0.167E+00 -.193E+00 -.143E+00 0.772E-04 -.801E-03 0.339E-03
-.356E+02 -.250E+03 0.145E+02 0.388E+02 0.248E+03 -.143E+02 -.324E+01 0.166E+01 -.876E-01 -.197E-03 -.483E-03 0.104E-02
0.103E+02 -.121E+03 0.507E+02 -.104E+02 0.120E+03 -.512E+02 0.136E+00 0.119E+01 0.531E+00 0.975E-03 0.894E-03 -.732E-03
-.913E+00 -.167E+03 0.591E+01 0.106E+01 0.167E+03 -.525E+01 -.217E+00 -.380E+00 -.727E+00 0.535E-03 0.206E-02 0.362E-03
0.199E+01 -.712E+02 -.874E+00 -.193E+01 0.717E+02 0.678E+00 -.709E-01 -.472E+00 0.167E+00 -.415E-03 -.315E-03 -.905E-03
0.208E+01 0.189E+03 0.501E+02 -.211E+01 -.187E+03 -.517E+02 0.475E-01 -.142E+01 0.163E+01 0.249E-03 -.158E-03 -.450E-03
0.278E+00 -.757E+02 -.125E+01 0.238E-01 0.756E+02 0.112E+01 -.332E+00 0.132E+00 0.148E+00 0.431E-03 0.125E-03 0.254E-04
0.167E+01 0.190E+03 -.505E+02 -.170E+01 -.188E+03 0.521E+02 0.392E-01 -.144E+01 -.160E+01 0.572E-03 -.843E-05 -.441E-04
-.376E+02 -.431E+03 0.504E+01 0.670E+02 0.451E+03 -.141E+02 -.294E+02 -.204E+02 0.909E+01 0.137E-01 0.198E-02 -.206E-01
0.160E+02 -.631E+03 0.110E+02 -.210E+02 0.654E+03 -.412E+02 0.505E+01 -.229E+02 0.300E+02 -.254E-02 0.218E-02 0.949E-02
-.254E+02 0.617E+03 0.505E+02 0.490E+02 -.638E+03 -.570E+02 -.235E+02 0.209E+02 0.644E+01 0.858E-02 0.467E-02 -.211E-02
-.261E+02 0.612E+03 -.500E+02 0.495E+02 -.632E+03 0.560E+02 -.234E+02 0.209E+02 -.595E+01 0.757E-02 0.429E-02 0.843E-02
-.257E+02 0.617E+03 0.508E+02 0.494E+02 -.638E+03 -.574E+02 -.236E+02 0.211E+02 0.655E+01 0.866E-02 0.683E-02 -.192E-02
-.258E+02 0.616E+03 -.504E+02 0.491E+02 -.637E+03 0.567E+02 -.233E+02 0.211E+02 -.634E+01 0.792E-02 0.340E-02 0.835E-02
-.195E+02 -.650E+03 0.770E+02 0.152E+02 0.662E+03 -.117E+03 0.414E+01 -.118E+02 0.398E+02 -.677E-03 -.177E-01 0.840E-02
0.674E+02 -.228E+03 -.362E+02 -.692E+02 0.225E+03 0.380E+02 0.190E+01 0.289E+01 -.179E+01 0.164E-02 0.127E-02 -.691E-03
0.421E+02 0.107E+03 -.306E+02 -.474E+02 -.108E+03 0.353E+02 0.534E+01 0.761E+00 -.465E+01 -.227E-04 0.903E-04 0.176E-03
0.415E+02 0.105E+03 0.301E+02 -.467E+02 -.106E+03 -.347E+02 0.529E+01 0.700E+00 0.462E+01 -.500E-03 0.127E-03 -.232E-03
0.423E+02 0.107E+03 -.309E+02 -.477E+02 -.108E+03 0.356E+02 0.538E+01 0.714E+00 -.469E+01 -.332E-04 0.151E-03 0.192E-03
0.415E+02 0.106E+03 0.307E+02 -.467E+02 -.107E+03 -.354E+02 0.528E+01 0.685E+00 0.468E+01 -.276E-03 0.496E-04 -.212E-03
0.271E+02 -.101E+03 -.770E+02 -.299E+02 0.102E+03 0.848E+02 0.280E+01 -.237E+00 -.772E+01 0.338E-03 -.100E-03 -.709E-03
-.618E+02 -.130E+03 -.462E+02 0.681E+02 0.132E+03 0.512E+02 -.622E+01 -.262E+01 -.486E+01 0.102E-05 -.502E-03 0.849E-05
0.523E+02 -.711E+02 -.574E+02 -.578E+02 0.721E+02 0.631E+02 0.551E+01 -.922E+00 -.573E+01 -.339E-03 0.502E-03 0.201E-03
-----------------------------------------------------------------------------------------------
0.917E+02 -.247E+02 -.594E+02 0.284E-13 0.171E-12 0.426E-13 -.918E+02 0.246E+02 0.594E+02 0.411E-01 0.715E-02 0.828E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.32577 6.25508 1.97753 -0.023349 0.011410 -0.007293
1.33686 8.20611 0.64796 -0.012111 -0.023168 -0.017690
3.23384 6.27777 3.37856 -0.001159 0.009760 -0.002611
3.25280 8.23774 4.70305 -0.002482 -0.020200 0.019918
1.22986 14.18705 1.55317 0.005448 -0.020169 -0.007393
2.32643 14.26359 4.04519 0.044441 0.010077 0.019730
1.34939 11.99282 0.69505 -0.022268 0.010211 -0.007042
3.21188 12.14427 4.70572 -0.019050 -0.003669 0.022988
1.33205 10.09699 2.05163 -0.016542 0.017863 -0.020250
1.32941 4.27087 0.65773 -0.022009 -0.013618 0.007976
3.26666 10.18819 3.35928 0.016116 -0.018858 0.011112
3.24215 4.28766 4.69639 0.005756 -0.015646 -0.003859
5.15063 6.24553 1.99306 -0.000916 0.009994 0.007115
5.15556 8.18102 0.65593 -0.003332 0.022065 -0.023264
7.07446 6.25243 3.37477 -0.009645 0.010549 -0.000227
7.07077 8.19283 4.71758 -0.017790 -0.005136 -0.008271
0.03237 14.01865 3.54182 -0.020373 0.032370 0.063220
5.18253 12.09309 0.59181 0.022011 -0.033586 -0.001741
7.13509 12.03892 4.69563 -0.065309 0.056419 -0.068970
5.15832 10.14149 1.95758 -0.009991 0.001873 -0.029592
5.15868 4.27219 0.65768 0.018536 -0.022599 0.020811
7.05475 10.11153 3.35290 -0.030046 0.010161 0.020275
7.07582 4.26798 4.69551 0.011257 -0.000697 -0.029466
5.33492 13.43427 1.60047 0.055528 0.002685 0.001371
6.68174 15.31049 3.90604 0.025942 -0.037862 -0.137800
1.39502 2.96097 1.72772 0.017567 -0.007466 0.000500
3.30716 2.99097 3.61160 0.020278 0.010698 0.015319
5.22731 2.95746 1.72320 0.044394 0.010025 -0.063748
7.13571 2.96281 3.62009 0.030422 -0.007226 0.014054
3.68406 16.04024 1.78774 -0.070267 -0.025562 -0.023378
2.79543 15.18781 2.33328 0.046375 -0.015795 -0.001244
0.62967 2.88466 2.37397 0.005259 0.004797 0.011002
2.54101 2.92222 2.96364 0.009717 -0.020629 -0.013791
4.46361 2.88828 2.36957 -0.036789 0.001540 0.054172
6.37483 2.89690 2.96637 0.003237 -0.004920 -0.000096
6.36419 15.31447 4.82701 -0.027266 0.032146 0.094268
4.40084 16.33589 2.37901 0.067220 0.006606 0.086891
4.64712 13.52426 2.29038 -0.038811 0.025557 -0.002995
-----------------------------------------------------------------------------------
total drift: -0.004434 -0.010116 -0.000965
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -208.0166462404 eV
energy without entropy= -208.0186800204 energy(sigma->0) = -208.01732417
d Force = 0.2647333E-02[ 0.195E-02, 0.335E-02] d Energy = 0.2645910E-02 0.142E-05
d Force =-0.6271260E+01[-0.627E+01,-0.628E+01] d Ewald =-0.6271269E+01 0.898E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.002646 1 .order -0.002647 -0.003347 -0.001947
(g-gl).g = 0.958E-02 g.g = 0.816E-02 gl.gl = 0.119E-01
g(Force) = 0.816E-02 g(Stress)= 0.000E+00 ortho =-0.862E-04
gamma = 0.80695
trial = 0.41397
opt step = 0.98974 (harmonic = 0.98974) maximal distance =0.01699931
next E = -208.018002 (d E = -0.00400)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 101( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.3505379E-02 (-0.1421052E+00)
number of electron 143.9999867 magnetization
augmentation part -0.5715265 magnetization
free energy = -0.208013142825E+03 energy without entropy= -0.208015171973E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 101( 2) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.4805429E-02 (-0.5150894E-02)
number of electron 143.9999867 magnetization
augmentation part -0.5712224 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8807
0.8807
free energy = -0.208017948254E+03 energy without entropy= -0.208019976555E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 101( 3) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) : 0.9709749E-04 (-0.7947416E-04)
number of electron 143.9999867 magnetization
augmentation part -0.5707909 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5541
1.0577 2.0504
free energy = -0.208017851157E+03 energy without entropy= -0.208019879450E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 101( 4) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.1349070E-04 (-0.6676798E-04)
number of electron 143.9999867 magnetization
augmentation part -0.5714767 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3129
2.1861 1.0193 0.7332
free energy = -0.208017864647E+03 energy without entropy= -0.208019893053E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 101( 5) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.2240335E-04 (-0.2810594E-04)
number of electron 143.9999867 magnetization
augmentation part -0.5711388 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2814
2.3305 0.9174 0.9388 0.9388
free energy = -0.208017887051E+03 energy without entropy= -0.208019915237E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 101( 6) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.4036900E-05 (-0.5962319E-05)
number of electron 143.9999867 magnetization
augmentation part -0.5711388 magnetization
free energy = -0.208017883014E+03 energy without entropy= -0.208019911154E+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 -88.6281 2 -88.6588 3 -88.6375 4 -88.6712 5 -88.3917
6 -88.3927 7 -88.5501 8 -88.6111 9 -88.5430 10 -89.0225
11 -88.6813 12 -89.0224 13 -88.6193 14 -88.6242 15 -88.6270
16 -88.6400 17 -89.0926 18 -89.1249 19 -88.4991 20 -88.5789
21 -89.0270 22 -88.6224 23 -89.0237 24 -76.0403 25 -75.9796
26 -75.8860 27 -75.8636 28 -75.8738 29 -75.8618 30 -76.9054
31 -32.8983 32 -39.2173 33 -39.1757 34 -39.2196 35 -39.1829
36 -40.1400 37 -40.6325 38 -40.1058
E-fermi : 0.5535 XC(G=0): -5.5837 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.4148 2.00000
2 -20.6041 2.00000
3 -20.3322 2.00000
4 -20.2486 2.00000
5 -20.0859 2.00000
6 -20.0580 2.00000
7 -19.5741 2.00000
8 -11.2680 2.00000
9 -10.7949 2.00000
10 -10.2919 2.00000
11 -9.7177 2.00000
12 -9.3835 2.00000
13 -9.2476 2.00000
14 -9.2048 2.00000
15 -8.9869 2.00000
16 -8.8392 2.00000
17 -8.7198 2.00000
18 -8.4799 2.00000
19 -8.1820 2.00000
20 -8.0447 2.00000
21 -8.0336 2.00000
22 -7.8289 2.00000
23 -7.5311 2.00000
24 -7.1961 2.00000
25 -7.0362 2.00000
26 -6.7684 2.00000
27 -6.4998 2.00000
28 -6.3014 2.00000
29 -6.2563 2.00000
30 -5.8997 2.00000
31 -5.6542 2.00000
32 -5.6200 2.00000
33 -5.3451 2.00000
34 -5.2416 2.00000
35 -5.0665 2.00000
36 -4.6749 2.00000
37 -4.6486 2.00000
38 -4.4779 2.00000
39 -4.4218 2.00000
40 -4.0303 2.00000
41 -3.9134 2.00000
42 -3.8991 2.00000
43 -3.8355 2.00000
44 -3.7326 2.00000
45 -3.6339 2.00000
46 -3.5764 2.00000
47 -3.4862 2.00000
48 -3.4788 2.00000
49 -3.3928 2.00000
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soft charge-density along one line, 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 54.17790 54.17790 54.17790
Ewald 13349.67164-16109.09744 13356.22589 40.25842 67.17678 -88.53499
Hartree 14803.68305-13586.83773 14698.05831 -3.48199 23.25110 -13.23697
E(xc) -534.08067 -535.03086 -533.05932 0.19277 0.10641 -0.16446
Local -29955.95518 27861.45042-29830.63563 -29.70675 -77.97475 88.22160
n-local 696.30249 693.74517 687.60651 0.86794 0.32404 -4.53508
augment -87.16496 -83.30598 -86.39592 -0.51895 -0.58479 1.20940
Kinetic 1676.05859 1700.64793 1649.64445 -7.62129 -12.02432 17.21611
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.6928493 -4.2506009 -4.3778201 -0.0098382 0.2744789 0.1756112
in kB 4.1025947 -6.4758517 -6.6696719 -0.0149887 0.4181725 0.2675462
external PRESSURE = -3.0143096 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
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.32485 6.25426 1.97629 -0.022895 0.016796 0.003067
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0.02990 14.02158 3.54255 0.005712 0.023402 0.043419
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5.15335 10.14352 1.95463 0.023677 -0.015730 0.001262
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5.33881 13.43609 1.59433 -0.002562 0.027560 0.067462
6.68045 15.31237 3.90856 0.047239 -0.019909 -0.239142
1.39839 2.96247 1.72826 -0.001578 -0.036612 0.036335
3.31031 2.99169 3.61357 -0.003393 -0.018194 -0.033858
5.23019 2.96021 1.72379 0.027436 -0.015171 -0.026379
7.13846 2.96331 3.62209 0.005272 -0.038159 -0.044201
3.68389 16.03233 1.79278 0.010131 0.062009 -0.086413
2.79434 15.18390 2.33392 -0.066955 -0.112898 0.058705
0.63378 2.88464 2.37632 0.021776 0.011950 -0.009494
2.54447 2.92301 2.96387 0.034178 -0.019292 0.004206
4.46774 2.89081 2.37297 -0.019809 0.006839 0.030380
6.37882 2.89703 2.96509 0.030919 0.003064 0.029764
6.37205 15.31980 4.83019 -0.068070 0.037187 0.199940
4.39645 16.32637 2.38889 0.101720 0.027326 0.092739
4.64903 13.53339 2.28352 0.014134 0.014428 -0.056862
-----------------------------------------------------------------------------------
total drift: -0.001923 -0.019065 0.012082
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -208.0178830138 eV
energy without entropy= -208.0199111538 energy(sigma->0) = -208.01855906
d Force = 0.1315169E-02[-0.781E-04, 0.271E-02] d Energy = 0.1236773E-02 0.784E-04
d Force =-0.8708963E+01[-0.870E+01,-0.872E+01] d Ewald =-0.8708986E+01 0.238E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 102( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1500765E-03 (-0.5587221E-01)
number of electron 143.9999869 magnetization
augmentation part -0.5719475 magnetization
free energy = -0.208018037127E+03 energy without entropy= -0.208020063777E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 102( 2) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.1910725E-02 (-0.2116046E-02)
number of electron 143.9999869 magnetization
augmentation part -0.5737338 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8851
0.8851
free energy = -0.208019947852E+03 energy without entropy= -0.208021974850E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 102( 3) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) : 0.3434993E-04 (-0.6041349E-04)
number of electron 143.9999869 magnetization
augmentation part -0.5726837 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2483
1.2483 1.2483
free energy = -0.208019913502E+03 energy without entropy= -0.208021940716E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 102( 4) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.1661831E-04 (-0.3251320E-04)
number of electron 143.9999869 magnetization
augmentation part -0.5730293 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2811
2.0410 0.9011 0.9011
free energy = -0.208019930120E+03 energy without entropy= -0.208021957401E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 102( 5) ---------------------------------------
eigenvalue-minimisations : 732
total energy-change (2. order) :-0.9701860E-05 (-0.6726073E-05)
number of electron 143.9999869 magnetization
augmentation part -0.5730293 magnetization
free energy = -0.208019939822E+03 energy without entropy= -0.208021966938E+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 -88.6270 2 -88.6574 3 -88.6359 4 -88.6698 5 -88.3890
6 -88.3910 7 -88.5481 8 -88.6091 9 -88.5406 10 -89.0227
11 -88.6807 12 -89.0217 13 -88.6177 14 -88.6230 15 -88.6262
16 -88.6396 17 -89.0909 18 -89.1236 19 -88.4969 20 -88.5772
21 -89.0245 22 -88.6206 23 -89.0233 24 -76.0345 25 -75.9868
26 -75.8868 27 -75.8653 28 -75.8749 29 -75.8610 30 -76.9002
31 -32.8903 32 -39.2208 33 -39.1792 34 -39.2009 35 -39.1856
36 -40.0807 37 -40.5983 38 -40.1067
E-fermi : 0.5551 XC(G=0): -5.5827 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3984 2.00000
2 -20.6043 2.00000
3 -20.3248 2.00000
4 -20.2374 2.00000
5 -20.0841 2.00000
6 -20.0601 2.00000
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69 -0.4613 2.00000
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71 0.0249 2.00115
72 0.3873 1.99864
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92 3.6776 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.3981 2.00000
2 -20.4517 2.00000
3 -20.4411 2.00000
4 -20.3245 2.00000
5 -20.2374 2.00000
6 -19.7165 2.00000
7 -19.7121 2.00000
8 -10.8968 2.00000
9 -10.6770 2.00000
10 -10.5031 2.00000
11 -10.0530 2.00000
12 -9.9042 2.00000
13 -9.4878 2.00000
14 -9.3490 2.00000
15 -9.0281 2.00000
16 -8.6551 2.00000
17 -8.4092 2.00000
18 -8.2819 2.00000
19 -8.2637 2.00000
20 -8.0660 2.00000
21 -7.7874 2.00000
22 -7.4225 2.00000
23 -7.3617 2.00000
24 -7.2260 2.00000
25 -7.0931 2.00000
26 -6.7035 2.00000
27 -6.4031 2.00000
28 -6.3982 2.00000
29 -6.3589 2.00000
30 -6.0049 2.00000
31 -5.8033 2.00000
32 -5.5155 2.00000
33 -5.2665 2.00000
34 -5.0754 2.00000
35 -4.7043 2.00000
36 -4.6204 2.00000
37 -4.2864 2.00000
38 -4.2770 2.00000
39 -4.2237 2.00000
40 -4.0898 2.00000
41 -4.0294 2.00000
42 -3.8575 2.00000
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46 -3.6391 2.00000
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51 -2.9783 2.00000
52 -2.8598 2.00000
53 -2.7753 2.00000
54 -2.7161 2.00000
55 -2.6019 2.00000
56 -2.5745 2.00000
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60 -2.0320 2.00000
61 -2.0103 2.00000
62 -1.8977 2.00000
63 -1.7447 2.00000
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68 -1.1103 2.00000
69 -1.0633 2.00000
70 -0.7155 2.00000
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k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.3980 2.00000
2 -20.5729 2.00000
3 -20.3125 2.00000
4 -20.2476 2.00000
5 -20.0821 2.00000
6 -20.0582 2.00000
7 -19.6175 2.00000
8 -10.8113 2.00000
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22 -7.9129 2.00000
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27 -6.4803 2.00000
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55 -2.2798 2.00000
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57 -1.8756 2.00000
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70 -0.3634 2.00000
71 -0.2175 2.00000
72 -0.1078 2.00003
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k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.3977 2.00000
2 -20.4277 2.00000
3 -20.4169 2.00000
4 -20.3121 2.00000
5 -20.2475 2.00000
6 -19.7442 2.00000
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92 4.2781 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.050 26.581 0.001 0.001 -0.000 0.002 0.001 -0.000
26.581 37.096 0.001 0.001 -0.000 0.002 0.002 -0.000
0.001 0.001 4.274 -0.000 -0.000 7.969 -0.001 -0.000
0.001 0.001 -0.000 4.274 0.000 -0.001 7.969 0.000
-0.000 -0.000 -0.000 0.000 4.274 -0.000 0.000 7.969
0.002 0.002 7.969 -0.001 -0.000 14.869 -0.001 -0.000
0.001 0.002 -0.001 7.969 0.000 -0.001 14.869 0.000
-0.000 -0.000 -0.000 0.000 7.969 -0.000 0.000 14.869
total augmentation occupancy for first ion, spin component: 1
5.575 -2.088 0.008 0.041 0.006 -0.002 -0.012 -0.003
-2.088 0.896 -0.016 -0.038 -0.002 0.004 0.009 0.001
0.008 -0.016 2.981 0.009 0.008 -0.668 -0.000 -0.003
0.041 -0.038 0.009 2.909 -0.001 -0.000 -0.654 0.000
0.006 -0.002 0.008 -0.001 2.911 -0.003 0.000 -0.646
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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 54.17790 54.17790 54.17790
Ewald 13353.86368-16113.94545 13360.82933 38.81182 67.65448 -87.39667
Hartree 14808.26213-13591.83357 14702.50548 -3.81454 23.47086 -13.05149
E(xc) -534.07053 -535.02293 -533.04233 0.19080 0.11053 -0.15895
Local -29965.05706 27871.30816-29839.71584 -28.17270 -78.52653 87.21853
n-local 696.41469 693.93123 687.74158 0.80557 0.28647 -4.57009
augment -87.16473 -83.32677 -86.42119 -0.50495 -0.59098 1.19506
Kinetic 1676.20786 1700.57568 1649.27947 -7.35924 -12.14920 16.93983
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.6339420 -4.1357495 -4.6455810 -0.0432317 0.2556258 0.1762239
in kB 4.0128485 -6.3008739 -7.0776095 -0.0658641 0.3894497 0.2684797
external PRESSURE = -3.1218783 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
-----------------------------------------------------------------------------------------------
0.301E+00 0.928E+02 0.317E+01 -.226E+00 -.932E+02 -.342E+01 -.923E-01 0.336E+00 0.259E+00 -.134E-03 -.208E-03 -.215E-03
-.427E+00 0.101E+02 0.402E-01 0.453E+00 -.101E+02 -.140E+00 -.412E-01 -.940E-01 0.101E+00 0.260E-03 -.670E-03 -.279E-03
0.483E+00 0.909E+02 -.342E+01 -.422E+00 -.913E+02 0.356E+01 -.579E-01 0.414E+00 -.166E+00 -.716E-04 0.296E-04 0.603E-03
0.567E+00 0.766E+01 0.189E+01 -.453E+00 -.773E+01 -.143E+01 -.124E+00 0.400E-01 -.474E+00 0.265E-03 -.624E-03 0.392E-03
0.222E+02 -.318E+03 0.346E+02 -.212E+02 0.319E+03 -.327E+02 -.106E+01 -.175E+01 -.192E+01 -.247E-02 0.630E-03 -.376E-03
-.153E+02 -.322E+03 -.401E+02 0.140E+02 0.324E+03 0.381E+02 0.134E+01 -.233E+01 0.207E+01 -.890E-03 0.840E-03 0.685E-03
-.318E+01 -.168E+03 -.936E+01 0.336E+01 0.168E+03 0.836E+01 -.171E+00 0.188E+00 0.103E+01 -.479E-03 0.763E-03 -.210E-03
-.361E+01 -.184E+03 0.138E+02 0.341E+01 0.183E+03 -.118E+02 0.169E+00 0.439E+00 -.198E+01 0.369E-03 0.336E-03 0.612E-03
-.152E+01 -.761E+02 -.118E+01 0.146E+01 0.767E+02 0.885E+00 0.379E-01 -.606E+00 0.313E+00 -.417E-05 -.452E-03 -.530E-03
0.234E+01 0.190E+03 0.503E+02 -.234E+01 -.188E+03 -.520E+02 -.192E-01 -.143E+01 0.167E+01 -.220E-03 -.488E-03 -.193E-03
0.561E-01 -.839E+02 -.265E+01 -.313E+00 0.835E+02 0.215E+01 0.265E+00 0.397E+00 0.479E+00 0.354E-03 -.804E-03 0.607E-03
0.190E+01 0.188E+03 -.508E+02 -.197E+01 -.186E+03 0.525E+02 0.764E-01 -.124E+01 -.164E+01 -.251E-03 -.172E-02 -.130E-02
0.560E-01 0.935E+02 0.254E+01 -.910E-01 -.938E+02 -.283E+01 0.356E-01 0.248E+00 0.322E+00 0.142E-03 0.481E-04 -.185E-03
0.397E+00 0.126E+02 -.117E+01 -.387E+00 -.125E+02 0.788E+00 -.846E-02 -.113E+00 0.394E+00 -.195E-03 -.385E-03 -.429E-03
-.156E+00 0.930E+02 -.264E+01 0.136E+00 -.933E+02 0.297E+01 -.671E-04 0.386E+00 -.373E+00 0.188E-03 -.300E-03 0.463E-03
-.778E+00 0.115E+02 0.503E+00 0.592E+00 -.113E+02 -.366E+00 0.179E+00 -.162E+00 -.157E+00 -.738E-04 -.999E-03 0.422E-03
-.361E+02 -.250E+03 0.147E+02 0.393E+02 0.248E+03 -.145E+02 -.315E+01 0.162E+01 -.151E+00 -.500E-02 0.620E-02 0.109E-02
0.108E+02 -.121E+03 0.503E+02 -.110E+02 0.120E+03 -.509E+02 0.152E+00 0.119E+01 0.572E+00 0.147E-02 0.315E-02 0.110E-02
-.744E+00 -.167E+03 0.625E+01 0.901E+00 0.167E+03 -.558E+01 -.252E+00 -.496E+00 -.727E+00 -.467E-03 0.190E-02 0.529E-03
0.199E+01 -.715E+02 -.109E+01 -.192E+01 0.720E+02 0.888E+00 -.266E-01 -.485E+00 0.217E+00 0.248E-03 -.426E-03 -.713E-03
0.213E+01 0.189E+03 0.503E+02 -.215E+01 -.187E+03 -.519E+02 0.369E-01 -.136E+01 0.162E+01 0.551E-04 0.149E-02 -.172E-02
0.414E+00 -.756E+02 -.124E+01 -.929E-01 0.755E+02 0.108E+01 -.368E+00 0.149E+00 0.148E+00 -.154E-03 0.539E-04 0.960E-04
0.171E+01 0.189E+03 -.506E+02 -.174E+01 -.188E+03 0.521E+02 0.153E-01 -.142E+01 -.155E+01 0.428E-03 -.120E-02 -.938E-03
-.377E+02 -.430E+03 0.478E+01 0.674E+02 0.450E+03 -.138E+02 -.297E+02 -.200E+02 0.903E+01 0.104E-01 0.501E-02 -.657E-02
0.170E+02 -.632E+03 0.109E+02 -.228E+02 0.655E+03 -.409E+02 0.570E+01 -.227E+02 0.300E+02 0.119E-02 0.587E-02 -.624E-02
-.254E+02 0.617E+03 0.503E+02 0.489E+02 -.637E+03 -.568E+02 -.235E+02 0.208E+02 0.643E+01 0.253E-02 -.244E-04 0.456E-03
-.261E+02 0.612E+03 -.498E+02 0.494E+02 -.633E+03 0.558E+02 -.233E+02 0.209E+02 -.604E+01 0.214E-02 -.737E-03 0.315E-02
-.253E+02 0.617E+03 0.505E+02 0.488E+02 -.638E+03 -.570E+02 -.234E+02 0.211E+02 0.653E+01 0.324E-02 0.354E-02 -.253E-02
-.256E+02 0.616E+03 -.502E+02 0.487E+02 -.638E+03 0.566E+02 -.231E+02 0.212E+02 -.648E+01 0.375E-02 -.654E-03 0.235E-02
-.201E+02 -.651E+03 0.773E+02 0.165E+02 0.664E+03 -.117E+03 0.365E+01 -.120E+02 0.400E+02 0.617E-02 -.257E-02 0.391E-02
0.681E+02 -.227E+03 -.360E+02 -.700E+02 0.224E+03 0.378E+02 0.189E+01 0.286E+01 -.177E+01 -.181E-02 -.190E-02 0.201E-02
0.419E+02 0.107E+03 -.308E+02 -.472E+02 -.108E+03 0.355E+02 0.532E+01 0.772E+00 -.466E+01 -.115E-03 -.428E-04 0.156E-03
0.413E+02 0.105E+03 0.302E+02 -.465E+02 -.106E+03 -.348E+02 0.527E+01 0.697E+00 0.462E+01 0.807E-03 -.327E-04 0.118E-02
0.417E+02 0.107E+03 -.310E+02 -.470E+02 -.108E+03 0.356E+02 0.529E+01 0.707E+00 -.467E+01 -.214E-02 -.964E-04 0.175E-02
0.411E+02 0.106E+03 0.310E+02 -.463E+02 -.107E+03 -.357E+02 0.523E+01 0.682E+00 0.469E+01 0.140E-02 0.198E-04 0.145E-02
0.258E+02 -.102E+03 -.770E+02 -.284E+02 0.102E+03 0.846E+02 0.264E+01 -.290E+00 -.767E+01 0.160E-02 0.174E-03 -.488E-02
-.610E+02 -.130E+03 -.470E+02 0.671E+02 0.132E+03 0.520E+02 -.612E+01 -.258E+01 -.493E+01 0.279E-02 0.853E-03 0.134E-02
0.523E+02 -.721E+02 -.569E+02 -.578E+02 0.731E+02 0.626E+02 0.550E+01 -.101E+01 -.567E+01 0.203E-02 0.251E-03 -.119E-02
-----------------------------------------------------------------------------------------------
0.918E+02 -.250E+02 -.595E+02 0.114E-12 0.000E+00 -.284E-13 -.918E+02 0.250E+02 0.595E+02 0.273E-01 0.168E-01 -.416E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.32384 6.25397 1.97548 -0.016889 0.017210 0.009560
1.33338 8.20484 0.64526 -0.014268 -0.021572 0.001051
3.23153 6.27786 3.37922 0.003085 0.005969 -0.031655
3.24983 8.23571 4.70405 -0.008973 -0.022484 -0.008667
1.22582 14.18370 1.55442 0.007792 -0.017721 -0.003835
2.32378 14.25877 4.04819 0.023826 0.006716 0.017023
1.33897 11.99268 0.68961 -0.000310 -0.007306 0.028945
3.20690 12.14021 4.70839 -0.031935 -0.001706 -0.004959
1.32784 10.09630 2.04664 -0.026646 0.023215 0.014601
1.33258 4.26941 0.65672 -0.016909 0.013603 0.020132
3.26153 10.18454 3.36013 0.008371 0.006457 -0.024186
3.24549 4.28828 4.69707 0.009088 0.013228 0.015014
5.14911 6.24808 1.99101 0.001304 -0.011951 0.028337
5.15257 8.18259 0.65300 0.002453 0.022829 0.006627
7.07367 6.25035 3.37581 -0.019191 0.028840 -0.046963
7.06689 8.18996 4.71689 -0.006752 0.014197 -0.019352
0.02828 14.02398 3.54375 0.052677 -0.016996 0.008449
5.17920 12.09426 0.58663 0.044644 -0.020057 0.016297
7.13002 12.04486 4.68699 -0.095338 -0.024922 -0.058637
5.15029 10.14468 1.95261 0.041655 -0.019399 0.018893
5.16278 4.27240 0.65613 0.010932 0.025791 0.025183
7.05057 10.10899 3.35134 -0.046865 0.036410 -0.015529
7.08063 4.26882 4.69524 -0.011527 -0.006480 -0.010119
5.34147 13.43779 1.59117 0.004221 0.004810 0.044714
6.68031 15.31336 3.90647 -0.075507 0.030697 0.039641
1.40069 2.96292 1.72922 0.005980 -0.036528 0.024349
3.31243 2.99189 3.61439 0.006014 -0.024284 -0.038328
5.23262 2.96186 1.72377 -0.017425 -0.037954 0.023422
7.14045 2.96305 3.62276 0.012566 -0.039637 -0.042452
3.68394 16.02785 1.79488 0.072585 0.082168 -0.009950
2.79252 15.17938 2.33530 -0.044947 -0.081526 0.036109
0.63698 2.88481 2.37780 0.011720 0.011469 -0.004405
2.54741 2.92325 2.96410 0.026863 -0.020369 -0.001054
4.47028 2.89267 2.37580 0.020574 0.011654 -0.008152
6.38207 2.89718 2.96469 0.023785 0.003099 0.026031
6.37639 15.32408 4.83559 0.012191 0.036834 -0.053896
4.39505 16.32023 2.39722 0.030854 0.001834 0.020500
4.65057 13.53994 2.27786 0.000302 0.013862 -0.042737
-----------------------------------------------------------------------------------
total drift: -0.022731 -0.018271 0.002053
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -208.0199398221 eV
energy without entropy= -208.0219669381 energy(sigma->0) = -208.02061553
d Force = 0.2065173E-02[ 0.648E-03, 0.348E-02] d Energy = 0.2056808E-02 0.836E-05
d Force =-0.3947479E+01[-0.394E+01,-0.395E+01] d Ewald =-0.3947465E+01-0.141E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.002057 1 .order -0.002065 -0.003483 -0.000648
(g-gl).g = 0.978E-02 g.g = 0.107E-01 gl.gl = 0.816E-02
g(Force) = 0.107E-01 g(Stress)= 0.000E+00 ortho =-0.136E-03
gamma = 1.19878
trial = 0.33202
opt step = 0.40788 (harmonic = 0.40788) maximal distance =0.01022286
next E = -208.020022 (d E = -0.00214)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 103( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.4459556E-05 (-0.2911025E-02)
number of electron 143.9999870 magnetization
augmentation part -0.5731091 magnetization
free energy = -0.208019925661E+03 energy without entropy= -0.208021952448E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 103( 2) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.1032283E-03 (-0.1142554E-03)
number of electron 143.9999870 magnetization
augmentation part -0.5733467 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9035
0.9035
free energy = -0.208020028889E+03 energy without entropy= -0.208022055772E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 103( 3) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.5174934E-06 (-0.2517428E-05)
number of electron 143.9999870 magnetization
augmentation part -0.5733467 magnetization
free energy = -0.208020028371E+03 energy without entropy= -0.208022055316E+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 -88.6269 2 -88.6573 3 -88.6356 4 -88.6698 5 -88.3884
6 -88.3905 7 -88.5477 8 -88.6088 9 -88.5398 10 -89.0229
11 -88.6804 12 -89.0216 13 -88.6173 14 -88.6231 15 -88.6262
16 -88.6398 17 -89.0908 18 -89.1237 19 -88.4969 20 -88.5769
21 -89.0240 22 -88.6200 23 -89.0236 24 -76.0353 25 -75.9958
26 -75.8872 27 -75.8678 28 -75.8722 29 -75.8623 30 -76.8959
31 -32.8872 32 -39.2213 33 -39.1797 34 -39.1953 35 -39.1860
36 -40.0672 37 -40.5903 38 -40.1055
E-fermi : 0.5553 XC(G=0): -5.5832 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3931 2.00000
2 -20.6043 2.00000
3 -20.3243 2.00000
4 -20.2375 2.00000
5 -20.0830 2.00000
6 -20.0611 2.00000
7 -19.5742 2.00000
8 -11.2666 2.00000
9 -10.7938 2.00000
10 -10.2874 2.00000
11 -9.7081 2.00000
12 -9.3632 2.00000
13 -9.2467 2.00000
14 -9.2012 2.00000
15 -8.9850 2.00000
16 -8.8382 2.00000
17 -8.7174 2.00000
18 -8.4760 2.00000
19 -8.1802 2.00000
20 -8.0442 2.00000
21 -8.0309 2.00000
22 -7.8259 2.00000
23 -7.5284 2.00000
24 -7.1968 2.00000
25 -7.0368 2.00000
26 -6.7688 2.00000
27 -6.5005 2.00000
28 -6.3008 2.00000
29 -6.2583 2.00000
30 -5.8996 2.00000
31 -5.6541 2.00000
32 -5.6225 2.00000
33 -5.3439 2.00000
34 -5.2401 2.00000
35 -5.0693 2.00000
36 -4.6733 2.00000
37 -4.6407 2.00000
38 -4.4784 2.00000
39 -4.4204 2.00000
40 -4.0322 2.00000
41 -3.9135 2.00000
42 -3.9006 2.00000
43 -3.8346 2.00000
44 -3.7394 2.00000
45 -3.6359 2.00000
46 -3.5752 2.00000
47 -3.4866 2.00000
48 -3.4791 2.00000
49 -3.3929 2.00000
50 -3.1908 2.00000
51 -2.9810 2.00000
52 -2.9652 2.00000
53 -2.8622 2.00000
54 -2.6155 2.00000
55 -2.4750 2.00000
56 -2.4272 2.00000
57 -2.2166 2.00000
58 -2.1168 2.00000
59 -2.0443 2.00000
60 -1.8961 2.00000
61 -1.6434 2.00000
62 -1.5454 2.00000
63 -1.4591 2.00000
64 -1.3940 2.00000
65 -1.2101 2.00000
66 -1.1280 2.00000
67 -0.8524 2.00000
68 -0.5484 2.00000
69 -0.4615 2.00000
70 -0.2865 2.00000
71 0.0251 2.00115
72 0.3876 1.99864
73 1.3997 -0.00000
74 1.4628 -0.00000
75 1.6252 -0.00000
76 1.6554 -0.00000
77 1.8312 -0.00000
78 1.8723 -0.00000
79 1.9871 -0.00000
80 2.0848 -0.00000
81 2.2124 -0.00000
82 2.4400 -0.00000
83 2.6739 -0.00000
84 2.8503 -0.00000
85 3.0182 -0.00000
86 3.2307 -0.00000
87 3.2942 -0.00000
88 3.3710 -0.00000
89 3.3725 -0.00000
90 3.4501 -0.00000
91 3.6154 -0.00000
92 3.6777 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.3928 2.00000
2 -20.4525 2.00000
3 -20.4403 2.00000
4 -20.3240 2.00000
5 -20.2375 2.00000
6 -19.7173 2.00000
7 -19.7113 2.00000
8 -10.8964 2.00000
9 -10.6770 2.00000
10 -10.5030 2.00000
11 -10.0529 2.00000
12 -9.9030 2.00000
13 -9.4826 2.00000
14 -9.3492 2.00000
15 -9.0273 2.00000
16 -8.6546 2.00000
17 -8.4089 2.00000
18 -8.2826 2.00000
19 -8.2630 2.00000
20 -8.0659 2.00000
21 -7.7873 2.00000
22 -7.4225 2.00000
23 -7.3617 2.00000
24 -7.2259 2.00000
25 -7.0932 2.00000
26 -6.7040 2.00000
27 -6.4031 2.00000
28 -6.3984 2.00000
29 -6.3592 2.00000
30 -6.0049 2.00000
31 -5.8045 2.00000
32 -5.5154 2.00000
33 -5.2676 2.00000
34 -5.0752 2.00000
35 -4.7044 2.00000
36 -4.6179 2.00000
37 -4.2868 2.00000
38 -4.2772 2.00000
39 -4.2236 2.00000
40 -4.0911 2.00000
41 -4.0308 2.00000
42 -3.8578 2.00000
43 -3.8033 2.00000
44 -3.7620 2.00000
45 -3.6708 2.00000
46 -3.6410 2.00000
47 -3.5373 2.00000
48 -3.4604 2.00000
49 -3.2643 2.00000
50 -3.2457 2.00000
51 -2.9787 2.00000
52 -2.8600 2.00000
53 -2.7754 2.00000
54 -2.7164 2.00000
55 -2.6014 2.00000
56 -2.5740 2.00000
57 -2.3647 2.00000
58 -2.2052 2.00000
59 -2.0414 2.00000
60 -2.0317 2.00000
61 -2.0103 2.00000
62 -1.8980 2.00000
63 -1.7447 2.00000
64 -1.5622 2.00000
65 -1.4075 2.00000
66 -1.1994 2.00000
67 -1.1887 2.00000
68 -1.1099 2.00000
69 -1.0632 2.00000
70 -0.7157 2.00000
71 -0.4853 2.00000
72 -0.3837 2.00000
73 1.4479 -0.00000
74 1.5085 -0.00000
75 1.7002 -0.00000
76 1.8261 -0.00000
77 2.1169 -0.00000
78 2.2744 -0.00000
79 2.3953 -0.00000
80 2.8193 -0.00000
81 2.9479 -0.00000
82 3.0312 -0.00000
83 3.2520 -0.00000
84 3.3425 -0.00000
85 3.4778 -0.00000
86 3.5199 -0.00000
87 3.6772 -0.00000
88 3.6936 -0.00000
89 3.8575 -0.00000
90 3.8781 -0.00000
91 3.9617 -0.00000
92 4.2629 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.3927 2.00000
2 -20.5729 2.00000
3 -20.3119 2.00000
4 -20.2478 2.00000
5 -20.0810 2.00000
6 -20.0593 2.00000
7 -19.6175 2.00000
8 -10.8111 2.00000
9 -10.4190 2.00000
10 -10.0114 2.00000
11 -9.6812 2.00000
12 -9.4001 2.00000
13 -9.3071 2.00000
14 -9.2098 2.00000
15 -9.1417 2.00000
16 -9.1258 2.00000
17 -8.9193 2.00000
18 -8.8028 2.00000
19 -8.4802 2.00000
20 -8.2647 2.00000
21 -8.2358 2.00000
22 -7.9132 2.00000
23 -7.6258 2.00000
24 -7.2311 2.00000
25 -7.1044 2.00000
26 -6.9306 2.00000
27 -6.4802 2.00000
28 -6.3426 2.00000
29 -6.1170 2.00000
30 -5.7820 2.00000
31 -5.7480 2.00000
32 -5.7168 2.00000
33 -5.6410 2.00000
34 -5.3969 2.00000
35 -4.9783 2.00000
36 -4.8897 2.00000
37 -4.6908 2.00000
38 -4.5790 2.00000
39 -4.4530 2.00000
40 -4.4434 2.00000
41 -4.3915 2.00000
42 -4.1491 2.00000
43 -3.9469 2.00000
44 -3.7403 2.00000
45 -3.6937 2.00000
46 -3.5502 2.00000
47 -3.4185 2.00000
48 -3.3823 2.00000
49 -3.2985 2.00000
50 -3.0823 2.00000
51 -2.7671 2.00000
52 -2.6731 2.00000
53 -2.6246 2.00000
54 -2.4711 2.00000
55 -2.2798 2.00000
56 -2.0559 2.00000
57 -1.8755 2.00000
58 -1.7502 2.00000
59 -1.6439 2.00000
60 -1.6029 2.00000
61 -1.5528 2.00000
62 -1.2774 2.00000
63 -1.2020 2.00000
64 -1.0827 2.00000
65 -0.9434 2.00000
66 -0.7707 2.00000
67 -0.6825 2.00000
68 -0.6207 2.00000
69 -0.5823 2.00000
70 -0.3633 2.00000
71 -0.2174 2.00000
72 -0.1078 2.00003
73 1.5646 -0.00000
74 1.6275 -0.00000
75 2.0970 -0.00000
76 2.2104 -0.00000
77 2.3294 -0.00000
78 2.3982 -0.00000
79 2.4589 -0.00000
80 2.5107 -0.00000
81 2.6102 -0.00000
82 2.7375 -0.00000
83 2.7918 -0.00000
84 3.0158 -0.00000
85 3.2298 -0.00000
86 3.3375 -0.00000
87 3.4196 -0.00000
88 3.4904 -0.00000
89 3.5713 -0.00000
90 3.8179 -0.00000
91 3.9163 -0.00000
92 3.9544 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.3924 2.00000
2 -20.4285 2.00000
3 -20.4160 2.00000
4 -20.3115 2.00000
5 -20.2477 2.00000
6 -19.7449 2.00000
7 -19.7392 2.00000
8 -10.4826 2.00000
9 -10.2519 2.00000
10 -10.1358 2.00000
11 -9.7755 2.00000
12 -9.7145 2.00000
13 -9.4435 2.00000
14 -9.3402 2.00000
15 -9.1394 2.00000
16 -8.9589 2.00000
17 -8.9211 2.00000
18 -8.8961 2.00000
19 -8.8377 2.00000
20 -8.3459 2.00000
21 -8.3347 2.00000
22 -8.1423 2.00000
23 -7.6394 2.00000
24 -7.1501 2.00000
25 -7.1353 2.00000
26 -6.6114 2.00000
27 -6.3289 2.00000
28 -5.9394 2.00000
29 -5.7173 2.00000
30 -5.6295 2.00000
31 -5.4769 2.00000
32 -5.3454 2.00000
33 -5.3197 2.00000
34 -5.1129 2.00000
35 -4.9176 2.00000
36 -4.7456 2.00000
37 -4.6022 2.00000
38 -4.4982 2.00000
39 -4.3304 2.00000
40 -4.2607 2.00000
41 -4.0646 2.00000
42 -4.0439 2.00000
43 -4.0114 2.00000
44 -3.9606 2.00000
45 -3.7927 2.00000
46 -3.7033 2.00000
47 -3.4328 2.00000
48 -3.3230 2.00000
49 -3.2944 2.00000
50 -3.1516 2.00000
51 -3.1007 2.00000
52 -3.0144 2.00000
53 -2.8811 2.00000
54 -2.7192 2.00000
55 -2.6780 2.00000
56 -2.5205 2.00000
57 -2.3263 2.00000
58 -2.1402 2.00000
59 -2.0589 2.00000
60 -1.9292 2.00000
61 -1.7255 2.00000
62 -1.5015 2.00000
63 -1.4568 2.00000
64 -1.3834 2.00000
65 -1.2481 2.00000
66 -1.0342 2.00000
67 -0.9481 2.00000
68 -0.8512 2.00000
69 -0.6108 2.00000
70 -0.4947 2.00000
71 -0.3553 2.00000
72 -0.0760 2.00008
73 1.7575 -0.00000
74 2.0860 -0.00000
75 2.4531 -0.00000
76 2.5299 -0.00000
77 2.5797 -0.00000
78 2.7461 -0.00000
79 2.7871 -0.00000
80 2.9223 -0.00000
81 3.0388 -0.00000
82 3.1136 -0.00000
83 3.3328 -0.00000
84 3.4640 -0.00000
85 3.5568 -0.00000
86 3.6237 -0.00000
87 3.7999 -0.00000
88 3.9251 -0.00000
89 4.0341 -0.00000
90 4.1154 -0.00000
91 4.1465 -0.00000
92 4.2780 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.050 26.581 0.001 0.001 -0.000 0.002 0.001 -0.000
26.581 37.096 0.001 0.001 -0.000 0.002 0.002 -0.000
0.001 0.001 4.274 -0.000 -0.000 7.969 -0.001 -0.000
0.001 0.001 -0.000 4.274 0.000 -0.001 7.969 0.000
-0.000 -0.000 -0.000 0.000 4.274 -0.000 0.000 7.969
0.002 0.002 7.969 -0.001 -0.000 14.869 -0.001 -0.000
0.001 0.002 -0.001 7.969 0.000 -0.001 14.869 0.000
-0.000 -0.000 -0.000 0.000 7.969 -0.000 0.000 14.869
total augmentation occupancy for first ion, spin component: 1
5.574 -2.088 0.008 0.040 0.006 -0.002 -0.012 -0.003
-2.088 0.895 -0.016 -0.038 -0.002 0.004 0.009 0.001
0.008 -0.016 2.980 0.009 0.008 -0.668 -0.000 -0.003
0.040 -0.038 0.009 2.909 -0.001 -0.000 -0.654 0.001
0.006 -0.002 0.008 -0.001 2.910 -0.003 0.001 -0.646
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-0.012 0.009 -0.000 -0.654 0.001 -0.000 0.155 -0.000
-0.003 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 54.17790 54.17790 54.17790
Ewald 13354.82323-16115.05225 13361.87777 38.48210 67.76165 -87.13813
Hartree 14809.35195-13592.96586 14703.56681 -3.89637 23.53156 -13.00499
E(xc) -534.06642 -535.01937 -533.03661 0.19031 0.11163 -0.15776
Local -29967.15681 27873.57052-29841.80936 -27.80668 -78.67351 86.98673
n-local 696.42578 693.96480 687.76594 0.79004 0.27316 -4.57453
augment -87.15851 -83.32571 -86.42169 -0.50132 -0.59260 1.19172
Kinetic 1676.27328 1700.58660 1649.22279 -7.29612 -12.18209 16.87520
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.6703857 -4.0633787 -4.6564486 -0.0380451 0.2297897 0.1782431
in kB 4.0683710 -6.1906158 -7.0941664 -0.0579623 0.3500879 0.2715560
external PRESSURE = -3.0721371 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
-----------------------------------------------------------------------------------------------
0.298E+00 0.928E+02 0.317E+01 -.224E+00 -.932E+02 -.342E+01 -.923E-01 0.337E+00 0.259E+00 0.314E-03 -.604E-04 0.344E-03
-.421E+00 0.101E+02 0.333E-01 0.447E+00 -.101E+02 -.133E+00 -.408E-01 -.951E-01 0.102E+00 0.262E-03 0.150E-03 0.361E-03
0.485E+00 0.909E+02 -.341E+01 -.424E+00 -.913E+02 0.354E+01 -.588E-01 0.412E+00 -.170E+00 0.124E-03 -.479E-03 -.461E-03
0.571E+00 0.767E+01 0.190E+01 -.457E+00 -.773E+01 -.143E+01 -.126E+00 0.431E-01 -.475E+00 0.228E-03 0.383E-03 -.125E-03
0.222E+02 -.318E+03 0.346E+02 -.211E+02 0.319E+03 -.327E+02 -.106E+01 -.176E+01 -.192E+01 0.949E-03 0.196E-02 -.419E-03
-.153E+02 -.322E+03 -.401E+02 0.140E+02 0.324E+03 0.381E+02 0.133E+01 -.233E+01 0.208E+01 0.627E-03 0.205E-02 0.230E-03
-.318E+01 -.168E+03 -.937E+01 0.336E+01 0.168E+03 0.836E+01 -.175E+00 0.184E+00 0.103E+01 0.104E-02 0.299E-03 0.510E-03
-.362E+01 -.184E+03 0.138E+02 0.342E+01 0.183E+03 -.118E+02 0.172E+00 0.436E+00 -.198E+01 0.458E-03 0.735E-03 -.383E-03
-.153E+01 -.761E+02 -.119E+01 0.146E+01 0.767E+02 0.895E+00 0.417E-01 -.606E+00 0.318E+00 0.100E-02 0.185E-03 0.733E-03
0.235E+01 0.190E+03 0.503E+02 -.234E+01 -.188E+03 -.520E+02 -.196E-01 -.143E+01 0.168E+01 -.393E-03 -.643E-03 0.115E-03
0.602E-01 -.839E+02 -.263E+01 -.317E+00 0.835E+02 0.213E+01 0.261E+00 0.397E+00 0.476E+00 0.234E-03 0.403E-03 -.203E-03
0.191E+01 0.188E+03 -.508E+02 -.197E+01 -.186E+03 0.525E+02 0.724E-01 -.124E+01 -.164E+01 -.679E-03 0.397E-03 0.374E-03
0.623E-01 0.935E+02 0.253E+01 -.971E-01 -.938E+02 -.283E+01 0.356E-01 0.249E+00 0.324E+00 -.172E-04 -.260E-03 0.314E-03
0.390E+00 0.126E+02 -.119E+01 -.381E+00 -.125E+02 0.801E+00 -.706E-02 -.114E+00 0.398E+00 0.482E-03 -.200E-03 0.581E-03
-.149E+00 0.930E+02 -.263E+01 0.130E+00 -.933E+02 0.295E+01 -.560E-03 0.386E+00 -.375E+00 0.135E-04 -.868E-04 -.264E-03
-.782E+00 0.115E+02 0.512E+00 0.595E+00 -.113E+02 -.373E+00 0.179E+00 -.157E+00 -.160E+00 0.484E-03 0.480E-03 -.116E-03
-.361E+02 -.250E+03 0.147E+02 0.393E+02 0.248E+03 -.145E+02 -.313E+01 0.161E+01 -.156E+00 0.154E-02 0.108E-02 0.382E-03
0.109E+02 -.121E+03 0.502E+02 -.110E+02 0.120E+03 -.508E+02 0.151E+00 0.120E+01 0.585E+00 -.122E-02 -.973E-03 0.653E-03
-.743E+00 -.167E+03 0.627E+01 0.897E+00 0.167E+03 -.560E+01 -.253E+00 -.503E+00 -.724E+00 0.117E-02 -.914E-03 0.202E-03
0.199E+01 -.715E+02 -.111E+01 -.193E+01 0.720E+02 0.906E+00 -.244E-01 -.484E+00 0.223E+00 0.324E-03 -.155E-03 0.760E-03
0.214E+01 0.189E+03 0.503E+02 -.216E+01 -.187E+03 -.519E+02 0.347E-01 -.135E+01 0.161E+01 -.659E-03 -.123E-02 0.744E-03
0.415E+00 -.756E+02 -.125E+01 -.945E-01 0.754E+02 0.108E+01 -.369E+00 0.148E+00 0.147E+00 0.566E-03 -.434E-03 0.511E-03
0.171E+01 0.189E+03 -.506E+02 -.174E+01 -.188E+03 0.521E+02 0.125E-01 -.143E+01 -.155E+01 -.604E-03 0.198E-03 0.367E-03
-.377E+02 -.430E+03 0.477E+01 0.674E+02 0.450E+03 -.138E+02 -.297E+02 -.200E+02 0.902E+01 -.200E-01 -.843E-02 0.218E-01
0.171E+02 -.632E+03 0.108E+02 -.230E+02 0.655E+03 -.407E+02 0.579E+01 -.227E+02 0.300E+02 -.451E-02 0.197E-03 0.253E-01
-.254E+02 0.617E+03 0.504E+02 0.489E+02 -.637E+03 -.568E+02 -.235E+02 0.208E+02 0.644E+01 -.137E-01 -.351E-02 -.546E-02
-.261E+02 0.612E+03 -.498E+02 0.494E+02 -.633E+03 0.558E+02 -.233E+02 0.209E+02 -.605E+01 -.125E-01 -.200E-02 -.569E-02
-.253E+02 0.617E+03 0.504E+02 0.487E+02 -.638E+03 -.569E+02 -.234E+02 0.211E+02 0.652E+01 -.170E-01 -.125E-01 0.358E-02
-.256E+02 0.617E+03 -.502E+02 0.487E+02 -.638E+03 0.567E+02 -.231E+02 0.212E+02 -.649E+01 -.121E-01 0.285E-03 -.497E-02
-.201E+02 -.652E+03 0.773E+02 0.166E+02 0.664E+03 -.117E+03 0.360E+01 -.120E+02 0.400E+02 -.580E-02 0.202E-01 -.702E-02
0.680E+02 -.227E+03 -.359E+02 -.700E+02 0.224E+03 0.377E+02 0.190E+01 0.286E+01 -.177E+01 0.718E-03 0.308E-02 -.627E-03
0.419E+02 0.107E+03 -.308E+02 -.472E+02 -.108E+03 0.355E+02 0.532E+01 0.773E+00 -.466E+01 -.359E-03 -.250E-03 -.858E-03
0.413E+02 0.105E+03 0.302E+02 -.465E+02 -.106E+03 -.348E+02 0.527E+01 0.697E+00 0.462E+01 -.455E-03 -.242E-03 0.152E-03
0.417E+02 0.107E+03 -.310E+02 -.469E+02 -.108E+03 0.356E+02 0.528E+01 0.705E+00 -.466E+01 0.888E-03 -.596E-03 -.173E-02
0.411E+02 0.106E+03 0.310E+02 -.463E+02 -.107E+03 -.357E+02 0.523E+01 0.682E+00 0.469E+01 -.809E-03 -.237E-03 -.147E-03
0.256E+02 -.102E+03 -.769E+02 -.282E+02 0.103E+03 0.844E+02 0.262E+01 -.295E+00 -.763E+01 0.131E-03 -.938E-04 0.232E-04
-.609E+02 -.130E+03 -.471E+02 0.670E+02 0.132E+03 0.520E+02 -.611E+01 -.257E+01 -.493E+01 -.130E-02 0.797E-03 -.205E-02
0.523E+02 -.722E+02 -.569E+02 -.578E+02 0.732E+02 0.625E+02 0.551E+01 -.102E+01 -.567E+01 -.826E-03 -.395E-03 0.104E-02
-----------------------------------------------------------------------------------------------
0.918E+02 -.250E+02 -.596E+02 -.497E-13 -.270E-12 -.711E-13 -.918E+02 0.250E+02 0.595E+02 -.815E-01 -.745E-03 0.286E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.32361 6.25390 1.97530 -0.017173 0.017449 0.009811
1.33303 8.20465 0.64499 -0.014124 -0.021742 0.003175
3.23132 6.27790 3.37923 0.002938 0.006004 -0.033541
3.24954 8.23547 4.70415 -0.010661 -0.021078 -0.010999
1.22547 14.18335 1.55452 0.006798 -0.017622 -0.003028
2.32362 14.25835 4.04850 0.020713 0.006113 0.017808
1.33799 11.99267 0.68916 -0.000775 -0.010494 0.029280
3.20637 12.13983 4.70865 -0.032100 -0.002873 -0.006093
1.32739 10.09629 2.04617 -0.026893 0.022601 0.018725
1.33283 4.26930 0.65664 -0.016006 0.013795 0.022784
3.26108 10.18419 3.36019 0.004926 0.007427 -0.026666
3.24582 4.28835 4.69716 0.008600 0.013564 0.014932
5.14897 6.24830 1.99087 0.001232 -0.013191 0.029290
5.15229 8.18280 0.65271 0.002718 0.021073 0.010202
7.07356 6.25021 3.37584 -0.019839 0.030147 -0.049859
7.06650 8.18971 4.71679 -0.006892 0.017373 -0.021411
0.02791 14.02453 3.54402 0.064439 -0.026582 0.000610
5.17899 12.09427 0.58614 0.045112 -0.013124 0.022116
7.12933 12.04543 4.68604 -0.097439 -0.028569 -0.055032
5.14959 10.14494 1.95215 0.045055 -0.020285 0.024528
5.16319 4.27244 0.65604 0.009469 0.030052 0.024947
7.05008 10.10882 3.35119 -0.047217 0.036441 -0.020953
7.08107 4.26890 4.69519 -0.014495 -0.009014 -0.009679
5.34207 13.43818 1.59044 0.005493 -0.001112 0.036497
6.68028 15.31358 3.90599 -0.101882 0.040528 0.105362
1.40121 2.96302 1.72944 0.008478 -0.035422 0.022757
3.31292 2.99194 3.61458 0.007500 -0.023614 -0.038727
5.23318 2.96224 1.72377 -0.021885 -0.042119 0.033064
7.14090 2.96299 3.62291 0.014112 -0.038170 -0.041448
3.68395 16.02683 1.79536 0.085447 0.083962 0.004050
2.79210 15.17835 2.33562 -0.040635 -0.076014 0.031270
0.63771 2.88485 2.37814 0.009739 0.011369 -0.003577
2.54809 2.92331 2.96415 0.026359 -0.020598 -0.001107
4.47086 2.89309 2.37645 0.027895 0.012703 -0.015594
6.38281 2.89721 2.96460 0.022681 0.003090 0.025857
6.37739 15.32505 4.83682 0.030625 0.036830 -0.114937
4.39473 16.31883 2.39912 0.018137 -0.002484 0.007567
4.65092 13.54144 2.27657 -0.000452 0.013584 -0.041980
-----------------------------------------------------------------------------------
total drift: -0.016439 -0.018750 -0.006257
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -208.0200283715 eV
energy without entropy= -208.0220553159 energy(sigma->0) = -208.02070402
d Force = 0.8189830E-04[ 0.158E-04, 0.148E-03] d Energy = 0.8854936E-04-0.665E-05
d Force =-0.9011828E+00[-0.901E+00,-0.901E+00] d Ewald =-0.9011826E+00-0.224E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 104( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1028948E-02 (-0.1706021E-01)
number of electron 143.9999873 magnetization
augmentation part -0.5725863 magnetization
free energy = -0.208021057837E+03 energy without entropy= -0.208023085246E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 104( 2) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.5524612E-03 (-0.6451521E-03)
number of electron 143.9999873 magnetization
augmentation part -0.5731204 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8763
0.8763
free energy = -0.208021610298E+03 energy without entropy= -0.208023638829E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 104( 3) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) : 0.3410489E-04 (-0.1477578E-04)
number of electron 143.9999873 magnetization
augmentation part -0.5735243 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5604
1.0152 2.1055
free energy = -0.208021576193E+03 energy without entropy= -0.208023605039E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 104( 4) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.1686702E-05 (-0.2629245E-04)
number of electron 143.9999873 magnetization
augmentation part -0.5736052 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2316
2.1148 0.9460 0.6339
free energy = -0.208021577880E+03 energy without entropy= -0.208023606833E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 104( 5) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) : 0.2153327E-05 (-0.5310709E-05)
number of electron 143.9999873 magnetization
augmentation part -0.5736052 magnetization
free energy = -0.208021575726E+03 energy without entropy= -0.208023604690E+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 -88.6317 2 -88.6620 3 -88.6403 4 -88.6741 5 -88.3928
6 -88.3947 7 -88.5520 8 -88.6125 9 -88.5445 10 -89.0274
11 -88.6856 12 -89.0258 13 -88.6218 14 -88.6276 15 -88.6311
16 -88.6446 17 -89.0954 18 -89.1274 19 -88.5002 20 -88.5811
21 -89.0278 22 -88.6241 23 -89.0289 24 -76.0329 25 -75.9900
26 -75.8858 27 -75.8656 28 -75.8719 29 -75.8618 30 -76.8814
31 -32.8859 32 -39.2261 33 -39.1867 34 -39.1969 35 -39.1979
36 -40.0786 37 -40.5720 38 -40.1196
E-fermi : 0.5501 XC(G=0): -5.5865 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3644 2.00000
2 -20.6060 2.00000
3 -20.3256 2.00000
4 -20.2372 2.00000
5 -20.0829 2.00000
6 -20.0630 2.00000
7 -19.5741 2.00000
8 -11.2714 2.00000
9 -10.7987 2.00000
10 -10.2897 2.00000
11 -9.7033 2.00000
12 -9.3482 2.00000
13 -9.2507 2.00000
14 -9.2018 2.00000
15 -8.9879 2.00000
16 -8.8401 2.00000
17 -8.7188 2.00000
18 -8.4767 2.00000
19 -8.1826 2.00000
20 -8.0453 2.00000
21 -8.0321 2.00000
22 -7.8291 2.00000
23 -7.5315 2.00000
24 -7.1990 2.00000
25 -7.0420 2.00000
26 -6.7726 2.00000
27 -6.5028 2.00000
28 -6.3040 2.00000
29 -6.2615 2.00000
30 -5.9018 2.00000
31 -5.6566 2.00000
32 -5.6213 2.00000
33 -5.3455 2.00000
34 -5.2424 2.00000
35 -5.0705 2.00000
36 -4.6700 2.00000
37 -4.6240 2.00000
38 -4.4784 2.00000
39 -4.4172 2.00000
40 -4.0297 2.00000
41 -3.9136 2.00000
42 -3.9008 2.00000
43 -3.8340 2.00000
44 -3.7381 2.00000
45 -3.6368 2.00000
46 -3.5741 2.00000
47 -3.4879 2.00000
48 -3.4797 2.00000
49 -3.3934 2.00000
50 -3.1939 2.00000
51 -2.9850 2.00000
52 -2.9698 2.00000
53 -2.8634 2.00000
54 -2.6193 2.00000
55 -2.4790 2.00000
56 -2.4316 2.00000
57 -2.2207 2.00000
58 -2.1209 2.00000
59 -2.0496 2.00000
60 -1.8994 2.00000
61 -1.6475 2.00000
62 -1.5502 2.00000
63 -1.4636 2.00000
64 -1.3990 2.00000
65 -1.2139 2.00000
66 -1.1328 2.00000
67 -0.8575 2.00000
68 -0.5534 2.00000
69 -0.4673 2.00000
70 -0.2912 2.00000
71 0.0213 2.00119
72 0.3823 1.99861
73 1.3947 -0.00000
74 1.4581 -0.00000
75 1.6208 -0.00000
76 1.6501 -0.00000
77 1.8258 -0.00000
78 1.8675 -0.00000
79 1.9834 -0.00000
80 2.0811 -0.00000
81 2.2065 -0.00000
82 2.4362 -0.00000
83 2.6702 -0.00000
84 2.8465 -0.00000
85 3.0133 -0.00000
86 3.2263 -0.00000
87 3.2902 -0.00000
88 3.3661 -0.00000
89 3.3693 -0.00000
90 3.4461 -0.00000
91 3.6155 -0.00000
92 3.6744 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.3642 2.00000
2 -20.4537 2.00000
3 -20.4420 2.00000
4 -20.3253 2.00000
5 -20.2372 2.00000
6 -19.7179 2.00000
7 -19.7112 2.00000
8 -10.9008 2.00000
9 -10.6823 2.00000
10 -10.5074 2.00000
11 -10.0575 2.00000
12 -9.9017 2.00000
13 -9.4626 2.00000
14 -9.3518 2.00000
15 -9.0262 2.00000
16 -8.6566 2.00000
17 -8.4090 2.00000
18 -8.2834 2.00000
19 -8.2641 2.00000
20 -8.0677 2.00000
21 -7.7885 2.00000
22 -7.4272 2.00000
23 -7.3663 2.00000
24 -7.2291 2.00000
25 -7.0961 2.00000
26 -6.7098 2.00000
27 -6.4050 2.00000
28 -6.4019 2.00000
29 -6.3624 2.00000
30 -6.0071 2.00000
31 -5.8065 2.00000
32 -5.5120 2.00000
33 -5.2691 2.00000
34 -5.0734 2.00000
35 -4.7038 2.00000
36 -4.5976 2.00000
37 -4.2862 2.00000
38 -4.2778 2.00000
39 -4.2238 2.00000
40 -4.0900 2.00000
41 -4.0298 2.00000
42 -3.8596 2.00000
43 -3.8025 2.00000
44 -3.7615 2.00000
45 -3.6705 2.00000
46 -3.6409 2.00000
47 -3.5395 2.00000
48 -3.4638 2.00000
49 -3.2653 2.00000
50 -3.2471 2.00000
51 -2.9821 2.00000
52 -2.8641 2.00000
53 -2.7793 2.00000
54 -2.7203 2.00000
55 -2.6054 2.00000
56 -2.5772 2.00000
57 -2.3681 2.00000
58 -2.2093 2.00000
59 -2.0447 2.00000
60 -2.0365 2.00000
61 -2.0152 2.00000
62 -1.9021 2.00000
63 -1.7494 2.00000
64 -1.5661 2.00000
65 -1.4127 2.00000
66 -1.2043 2.00000
67 -1.1926 2.00000
68 -1.1146 2.00000
69 -1.0673 2.00000
70 -0.7197 2.00000
71 -0.4916 2.00000
72 -0.3894 2.00000
73 1.4421 -0.00000
74 1.5045 -0.00000
75 1.6946 -0.00000
76 1.8204 -0.00000
77 2.1118 -0.00000
78 2.2691 -0.00000
79 2.3925 -0.00000
80 2.8158 -0.00000
81 2.9443 -0.00000
82 3.0267 -0.00000
83 3.2494 -0.00000
84 3.3388 -0.00000
85 3.4726 -0.00000
86 3.5155 -0.00000
87 3.6731 -0.00000
88 3.6889 -0.00000
89 3.8533 -0.00000
90 3.8773 -0.00000
91 3.9573 -0.00000
92 4.2607 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.3640 2.00000
2 -20.5747 2.00000
3 -20.3135 2.00000
4 -20.2473 2.00000
5 -20.0809 2.00000
6 -20.0612 2.00000
7 -19.6173 2.00000
8 -10.8158 2.00000
9 -10.4232 2.00000
10 -10.0107 2.00000
11 -9.6783 2.00000
12 -9.3974 2.00000
13 -9.3056 2.00000
14 -9.2080 2.00000
15 -9.1442 2.00000
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57 -1.8802 2.00000
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68 -0.6262 2.00000
69 -0.5869 2.00000
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72 -0.1141 2.00003
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k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.3637 2.00000
2 -20.4298 2.00000
3 -20.4178 2.00000
4 -20.3131 2.00000
5 -20.2472 2.00000
6 -19.7456 2.00000
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22 -8.1415 2.00000
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24 -7.1527 2.00000
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29 -5.7195 2.00000
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33 -5.3228 2.00000
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52 -3.0167 2.00000
53 -2.8841 2.00000
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55 -2.6809 2.00000
56 -2.5244 2.00000
57 -2.3305 2.00000
58 -2.1436 2.00000
59 -2.0627 2.00000
60 -1.9331 2.00000
61 -1.7306 2.00000
62 -1.5064 2.00000
63 -1.4609 2.00000
64 -1.3877 2.00000
65 -1.2523 2.00000
66 -1.0387 2.00000
67 -0.9534 2.00000
68 -0.8555 2.00000
69 -0.6153 2.00000
70 -0.4997 2.00000
71 -0.3613 2.00000
72 -0.0821 2.00007
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75 2.4487 -0.00000
76 2.5254 -0.00000
77 2.5746 -0.00000
78 2.7421 -0.00000
79 2.7820 -0.00000
80 2.9173 -0.00000
81 3.0348 -0.00000
82 3.1100 -0.00000
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86 3.6193 -0.00000
87 3.7958 -0.00000
88 3.9223 -0.00000
89 4.0304 -0.00000
90 4.1124 -0.00000
91 4.1423 -0.00000
92 4.2751 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.050 26.582 0.001 0.001 -0.000 0.002 0.001 -0.000
26.582 37.097 0.001 0.001 -0.000 0.002 0.002 -0.000
0.001 0.001 4.274 -0.000 -0.000 7.970 -0.001 -0.000
0.001 0.001 -0.000 4.274 0.000 -0.001 7.970 0.000
-0.000 -0.000 -0.000 0.000 4.274 -0.000 0.000 7.969
0.002 0.002 7.970 -0.001 -0.000 14.870 -0.001 -0.000
0.001 0.002 -0.001 7.970 0.000 -0.001 14.869 0.000
-0.000 -0.000 -0.000 0.000 7.969 -0.000 0.000 14.869
total augmentation occupancy for first ion, spin component: 1
5.577 -2.089 0.009 0.040 0.006 -0.002 -0.012 -0.003
-2.089 0.896 -0.016 -0.038 -0.002 0.004 0.009 0.001
0.009 -0.016 2.982 0.008 0.008 -0.669 -0.000 -0.003
0.040 -0.038 0.008 2.910 -0.002 0.000 -0.654 0.001
0.006 -0.002 0.008 -0.002 2.912 -0.003 0.001 -0.646
-0.002 0.004 -0.669 0.000 -0.003 0.158 -0.000 0.001
-0.012 0.009 -0.000 -0.654 0.001 -0.000 0.155 -0.000
-0.003 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 54.17790 54.17790 54.17790
Ewald 13355.55244-16116.36030 13362.73308 37.48795 68.32635 -86.56336
Hartree 14809.45524-13593.07873 14703.39978 -4.16522 23.63657 -12.91802
E(xc) -534.06565 -535.01733 -533.03470 0.18600 0.11368 -0.15377
Local -29968.05465 27874.82954-29842.29770 -26.76376 -79.19604 86.49787
n-local 696.42072 693.95241 687.74377 0.79775 0.27307 -4.61200
augment -87.15840 -83.32666 -86.43321 -0.49258 -0.59754 1.18606
Kinetic 1676.32510 1700.56959 1649.10269 -7.10465 -12.28653 16.73133
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.6526993 -4.2535920 -4.6083871 -0.0545084 0.2695554 0.1681085
in kB 4.0414256 -6.4804086 -7.0209441 -0.0830443 0.4106715 0.2561158
external PRESSURE = -3.1533090 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
-----------------------------------------------------------------------------------------------
0.274E+00 0.929E+02 0.315E+01 -.202E+00 -.932E+02 -.340E+01 -.843E-01 0.332E+00 0.263E+00 -.405E-03 0.209E-04 -.161E-03
-.427E+00 0.101E+02 0.311E-01 0.454E+00 -.101E+02 -.130E+00 -.419E-01 -.812E-01 0.105E+00 -.322E-03 -.443E-03 -.207E-04
0.519E+00 0.909E+02 -.338E+01 -.453E+00 -.913E+02 0.353E+01 -.642E-01 0.402E+00 -.175E+00 0.306E-03 0.201E-03 0.136E-03
0.590E+00 0.768E+01 0.189E+01 -.475E+00 -.774E+01 -.142E+01 -.124E+00 0.568E-01 -.476E+00 0.425E-03 -.425E-03 0.678E-04
0.222E+02 -.318E+03 0.347E+02 -.211E+02 0.319E+03 -.327E+02 -.109E+01 -.175E+01 -.195E+01 -.210E-02 -.350E-02 0.932E-03
-.153E+02 -.322E+03 -.402E+02 0.140E+02 0.324E+03 0.381E+02 0.131E+01 -.233E+01 0.213E+01 -.161E-02 -.306E-02 -.986E-03
-.313E+01 -.168E+03 -.930E+01 0.333E+01 0.168E+03 0.830E+01 -.205E+00 0.187E+00 0.101E+01 -.107E-02 0.631E-03 0.469E-03
-.366E+01 -.184E+03 0.138E+02 0.345E+01 0.183E+03 -.118E+02 0.185E+00 0.427E+00 -.197E+01 0.576E-04 0.292E-03 -.527E-04
-.158E+01 -.761E+02 -.121E+01 0.151E+01 0.767E+02 0.909E+00 0.431E-01 -.622E+00 0.321E+00 -.117E-02 0.100E-02 -.226E-03
0.237E+01 0.190E+03 0.503E+02 -.237E+01 -.188E+03 -.520E+02 -.145E-01 -.145E+01 0.169E+01 -.205E-03 -.202E-03 0.509E-03
0.888E-01 -.838E+02 -.261E+01 -.347E+00 0.834E+02 0.211E+01 0.256E+00 0.395E+00 0.473E+00 0.670E-03 0.211E-03 0.191E-03
0.193E+01 0.188E+03 -.508E+02 -.199E+01 -.186E+03 0.524E+02 0.687E-01 -.126E+01 -.166E+01 0.123E-03 -.137E-03 -.571E-03
0.981E-01 0.935E+02 0.256E+01 -.129E+00 -.937E+02 -.286E+01 0.303E-01 0.258E+00 0.312E+00 0.374E-03 0.834E-04 0.164E-03
0.409E+00 0.126E+02 -.120E+01 -.398E+00 -.125E+02 0.810E+00 -.969E-02 -.130E+00 0.401E+00 0.431E-03 0.435E-03 0.130E-04
-.162E+00 0.930E+02 -.266E+01 0.140E+00 -.934E+02 0.298E+01 0.307E-02 0.376E+00 -.361E+00 -.244E-03 0.178E-03 -.562E-03
-.812E+00 0.115E+02 0.523E+00 0.625E+00 -.113E+02 -.381E+00 0.181E+00 -.146E+00 -.166E+00 -.564E-03 0.157E-03 0.132E-03
-.361E+02 -.250E+03 0.146E+02 0.393E+02 0.249E+03 -.144E+02 -.317E+01 0.166E+01 -.143E+00 -.738E-03 -.235E-02 -.155E-03
0.111E+02 -.121E+03 0.501E+02 -.112E+02 0.120E+03 -.507E+02 0.123E+00 0.122E+01 0.610E+00 0.271E-02 0.260E-02 0.138E-02
-.829E+00 -.167E+03 0.629E+01 0.973E+00 0.167E+03 -.563E+01 -.211E+00 -.512E+00 -.700E+00 -.120E-02 0.938E-03 -.309E-03
0.210E+01 -.716E+02 -.110E+01 -.202E+01 0.720E+02 0.907E+00 -.393E-01 -.481E+00 0.222E+00 0.167E-02 0.507E-03 -.413E-05
0.211E+01 0.189E+03 0.503E+02 -.214E+01 -.188E+03 -.519E+02 0.316E-01 -.137E+01 0.162E+01 -.255E-05 0.206E-02 -.922E-03
0.342E+00 -.755E+02 -.128E+01 -.254E-01 0.754E+02 0.110E+01 -.357E+00 0.130E+00 0.154E+00 -.116E-02 0.160E-02 -.496E-03
0.172E+01 0.190E+03 -.505E+02 -.175E+01 -.188E+03 0.520E+02 0.122E-01 -.144E+01 -.157E+01 0.343E-03 -.223E-02 -.196E-02
-.378E+02 -.430E+03 0.486E+01 0.677E+02 0.450E+03 -.139E+02 -.298E+02 -.198E+02 0.902E+01 0.121E-01 0.159E-02 -.403E-02
0.171E+02 -.632E+03 0.110E+02 -.231E+02 0.655E+03 -.411E+02 0.595E+01 -.226E+02 0.301E+02 -.643E-02 -.247E-03 0.653E-02
-.254E+02 0.617E+03 0.505E+02 0.490E+02 -.637E+03 -.570E+02 -.235E+02 0.208E+02 0.645E+01 0.263E-02 -.839E-03 0.458E-02
-.261E+02 0.612E+03 -.500E+02 0.495E+02 -.633E+03 0.561E+02 -.234E+02 0.209E+02 -.608E+01 0.286E-02 -.436E-03 -.232E-02
-.253E+02 0.617E+03 0.506E+02 0.487E+02 -.638E+03 -.571E+02 -.234E+02 0.211E+02 0.654E+01 0.192E-02 0.324E-02 0.255E-02
-.256E+02 0.617E+03 -.504E+02 0.488E+02 -.638E+03 0.569E+02 -.231E+02 0.212E+02 -.653E+01 0.505E-02 -.352E-02 -.233E-02
-.197E+02 -.651E+03 0.771E+02 0.161E+02 0.663E+03 -.117E+03 0.359E+01 -.121E+02 0.401E+02 0.173E-01 -.656E-02 0.125E-01
0.676E+02 -.228E+03 -.355E+02 -.694E+02 0.225E+03 0.372E+02 0.194E+01 0.290E+01 -.178E+01 -.745E-02 -.111E-01 0.627E-02
0.419E+02 0.107E+03 -.309E+02 -.473E+02 -.108E+03 0.356E+02 0.533E+01 0.770E+00 -.467E+01 -.687E-04 0.289E-03 0.412E-03
0.413E+02 0.105E+03 0.303E+02 -.466E+02 -.106E+03 -.349E+02 0.528E+01 0.699E+00 0.464E+01 0.272E-03 0.293E-03 0.350E-03
0.416E+02 0.107E+03 -.310E+02 -.469E+02 -.107E+03 0.357E+02 0.528E+01 0.699E+00 -.467E+01 -.126E-02 0.409E-03 0.125E-02
0.412E+02 0.106E+03 0.311E+02 -.465E+02 -.107E+03 -.358E+02 0.526E+01 0.678E+00 0.471E+01 0.263E-02 0.351E-03 0.219E-02
0.253E+02 -.102E+03 -.771E+02 -.279E+02 0.103E+03 0.848E+02 0.259E+01 -.309E+00 -.768E+01 0.744E-03 -.117E-02 -.171E-02
-.607E+02 -.129E+03 -.474E+02 0.668E+02 0.132E+03 0.523E+02 -.609E+01 -.255E+01 -.496E+01 0.459E-02 0.278E-03 0.350E-02
0.525E+02 -.724E+02 -.568E+02 -.581E+02 0.735E+02 0.625E+02 0.554E+01 -.105E+01 -.568E+01 0.243E-02 -.838E-03 -.159E-02
-----------------------------------------------------------------------------------------------
0.917E+02 -.252E+02 -.596E+02 0.426E-13 0.853E-13 -.284E-13 -.918E+02 0.252E+02 0.596E+02 0.336E-01 -.197E-01 0.257E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.32280 6.25404 1.97504 -0.011709 0.013649 0.009525
1.33199 8.20387 0.64444 -0.014684 -0.011822 0.006335
3.23089 6.27808 3.37870 0.001792 -0.000210 -0.031771
3.24868 8.23456 4.70419 -0.008361 -0.011977 -0.014519
1.22477 14.18225 1.55470 0.003758 -0.017752 -0.007711
2.32359 14.25749 4.04950 0.011984 0.000446 0.026740
1.33574 11.99247 0.68860 -0.013612 -0.011615 0.015828
3.20461 12.13891 4.70914 -0.022128 -0.006541 -0.001426
1.32592 10.09664 2.04540 -0.026678 0.011821 0.020476
1.33314 4.26927 0.65686 -0.007445 -0.000524 0.029800
3.26014 10.18351 3.35988 -0.001495 0.009811 -0.025985
3.24674 4.28874 4.69761 0.007729 -0.001826 0.000879
5.14866 6.24859 1.99105 0.000050 -0.007510 0.020264
5.15169 8.18363 0.65221 0.002001 0.009061 0.013726
7.07297 6.25038 3.37506 -0.018196 0.026195 -0.041084
7.06550 8.18941 4.71620 -0.005995 0.024038 -0.023580
0.02814 14.02534 3.54466 0.038173 0.003120 0.005091
5.17926 12.09408 0.58538 0.023300 0.006153 0.033338
7.12613 12.04625 4.68292 -0.067498 -0.033229 -0.033019
5.14874 10.14521 1.95150 0.041225 -0.019777 0.025387
5.16430 4.27302 0.65626 0.005122 0.014076 0.031901
7.04817 10.10904 3.35051 -0.040436 0.024935 -0.022316
7.08184 4.26894 4.69492 -0.012873 -0.018857 -0.016584
5.34356 13.43905 1.58939 0.036588 -0.024170 -0.006018
6.67850 15.31478 3.90666 -0.056997 0.013147 0.042632
1.40256 2.96266 1.73032 0.019563 -0.017215 -0.007298
3.31416 2.99165 3.61436 0.029174 -0.004902 -0.003120
5.23408 2.96240 1.72431 -0.014856 -0.026705 0.013118
7.14218 2.96221 3.62257 0.037954 -0.019019 -0.003065
3.68541 16.02589 1.79653 -0.012748 -0.010256 0.062430
2.79047 15.17471 2.33687 0.071369 0.041416 -0.036384
0.63954 2.88513 2.37885 -0.005315 0.007062 0.008965
2.55007 2.92309 2.96426 0.005004 -0.022288 -0.017470
4.47266 2.89428 2.37767 0.017759 0.010215 -0.009854
6.38490 2.89734 2.96482 -0.004943 -0.002639 0.002029
6.38018 15.32792 4.83773 0.011127 0.038133 -0.062095
4.39430 16.31557 2.40361 0.015399 -0.002922 0.004105
4.65172 13.54510 2.27290 -0.033100 0.018476 -0.009271
-----------------------------------------------------------------------------------
total drift: -0.026452 -0.015572 -0.004087
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -208.0215757262 eV
energy without entropy= -208.0236046899 energy(sigma->0) = -208.02225205
d Force = 0.1515674E-02[ 0.887E-03, 0.214E-02] d Energy = 0.1547355E-02-0.317E-04
d Force =-0.2764680E+00[-0.276E+00,-0.277E+00] d Ewald =-0.2764731E+00 0.515E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001547 1 .order -0.001516 -0.002145 -0.000887
(g-gl).g = 0.535E-02 g.g = 0.607E-02 gl.gl = 0.107E-01
g(Force) = 0.607E-02 g(Stress)= 0.000E+00 ortho = 0.208E-03
gamma = 0.50183
trial = 0.34719
opt step = 0.59189 (harmonic = 0.59189) maximal distance =0.00766065
next E = -208.021857 (d E = -0.00183)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 105( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9241140E-04 (-0.8544076E-02)
number of electron 143.9999876 magnetization
augmentation part -0.5732633 magnetization
free energy = -0.208021670291E+03 energy without entropy= -0.208023699600E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 105( 2) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.2998588E-03 (-0.3460644E-03)
number of electron 143.9999876 magnetization
augmentation part -0.5736083 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8357
0.8357
free energy = -0.208021970150E+03 energy without entropy= -0.208024000308E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 105( 3) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.2310831E-04 (-0.7398927E-05)
number of electron 143.9999876 magnetization
augmentation part -0.5739057 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5506
0.9974 2.1038
free energy = -0.208021947041E+03 energy without entropy= -0.208023977439E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 105( 4) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.5162919E-05 (-0.1949415E-04)
number of electron 143.9999876 magnetization
augmentation part -0.5740338 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1643
2.0049 0.9315 0.5566
free energy = -0.208021952204E+03 energy without entropy= -0.208023982697E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 105( 5) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) : 0.2612522E-05 (-0.3286889E-05)
number of electron 143.9999876 magnetization
augmentation part -0.5740338 magnetization
free energy = -0.208021949592E+03 energy without entropy= -0.208023980075E+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 -88.6357 2 -88.6660 3 -88.6441 4 -88.6778 5 -88.3964
6 -88.3981 7 -88.5555 8 -88.6156 9 -88.5481 10 -89.0312
11 -88.6895 12 -89.0293 13 -88.6256 14 -88.6314 15 -88.6351
16 -88.6487 17 -89.0993 18 -89.1307 19 -88.5035 20 -88.5847
21 -89.0311 22 -88.6277 23 -89.0334 24 -76.0336 25 -75.9887
26 -75.8863 27 -75.8657 28 -75.8711 29 -75.8640 30 -76.8672
31 -32.8847 32 -39.2299 33 -39.1918 34 -39.1979 35 -39.2067
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soft charge-density along one line, 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 54.17790 54.17790 54.17790
Ewald 13356.06405-16117.27954 13363.33504 36.78760 68.72229 -86.15696
Hartree 14809.61156-13593.24089 14703.36836 -4.35705 23.71575 -12.85503
E(xc) -534.06390 -535.01473 -533.03197 0.18296 0.11521 -0.15090
Local -29968.76559 27875.80344-29842.72564 -26.02046 -79.57503 86.15098
n-local 696.41496 693.95381 687.73406 0.79965 0.26551 -4.63934
augment -87.15774 -83.32725 -86.44130 -0.48595 -0.60112 1.18195
Kinetic 1676.36974 1700.56549 1649.02255 -6.96782 -12.36219 16.62820
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.6509742 -4.3617714 -4.5609882 -0.0610641 0.2804264 0.1588972
in kB 4.0387973 -6.6452214 -6.9487312 -0.0930320 0.4272336 0.2420822
external PRESSURE = -3.1850518 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)
-----------------------------------------------------------------------------------
1.32222 6.25414 1.97485 -0.008163 0.010870 0.010146
1.33125 8.20331 0.64405 -0.015821 -0.003256 0.007771
3.23058 6.27822 3.37832 -0.000466 -0.005832 -0.029537
3.24808 8.23393 4.70422 -0.007201 -0.009175 -0.017218
1.22428 14.18147 1.55482 0.001526 -0.016239 -0.009517
2.32357 14.25687 4.05020 0.004546 -0.002880 0.035750
1.33415 11.99233 0.68822 -0.022399 -0.012714 0.006332
3.20336 12.13826 4.70949 -0.015955 -0.007915 0.003252
1.32488 10.09689 2.04487 -0.026771 0.006764 0.022776
1.33335 4.26926 0.65701 -0.002938 -0.010466 0.034988
3.25947 10.18303 3.35967 -0.005101 0.010922 -0.027645
3.24738 4.28901 4.69793 0.007999 -0.011998 -0.009124
5.14844 6.24879 1.99118 -0.001832 -0.002007 0.012957
5.15128 8.18422 0.65186 0.001788 -0.000162 0.016564
7.07255 6.25051 3.37451 -0.016497 0.023006 -0.035664
7.06479 8.18920 4.71578 -0.005190 0.029732 -0.024592
0.02830 14.02592 3.54511 0.017800 0.023032 0.007253
5.17945 12.09395 0.58484 0.008150 0.021731 0.040889
7.12387 12.04683 4.68072 -0.047226 -0.036296 -0.020474
5.14815 10.14539 1.95105 0.037360 -0.019867 0.026197
5.16508 4.27343 0.65642 0.002633 0.003225 0.038303
7.04683 10.10919 3.35002 -0.031072 0.018258 -0.023096
7.08238 4.26897 4.69473 -0.013379 -0.026404 -0.022264
5.34460 13.43967 1.58866 0.058990 -0.041366 -0.038129
6.67725 15.31562 3.90713 -0.026181 -0.007233 0.000993
1.40352 2.96241 1.73094 0.027020 -0.004209 -0.027886
3.31503 2.99145 3.61421 0.044503 0.009176 0.021473
5.23472 2.96252 1.72470 -0.007278 -0.015881 -0.001529
7.14309 2.96166 3.62233 0.054789 -0.005511 0.022865
3.68643 16.02523 1.79735 -0.076649 -0.074701 0.099079
2.78931 15.17214 2.33775 0.143545 0.115870 -0.080015
0.64084 2.88533 2.37936 -0.015722 0.003900 0.017096
2.55147 2.92293 2.96433 -0.009688 -0.023587 -0.028772
4.47393 2.89512 2.37854 0.009527 0.008191 -0.005374
6.38637 2.89743 2.96497 -0.024013 -0.006797 -0.014655
6.38215 15.32993 4.83837 -0.002373 0.039311 -0.025992
4.39399 16.31327 2.40678 0.016763 -0.001714 0.004468
4.65229 13.54768 2.27032 -0.055025 0.022220 0.012329
-----------------------------------------------------------------------------------
total drift: -0.025034 -0.012320 0.005094
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -208.0219495919 eV
energy without entropy= -208.0239800747 energy(sigma->0) = -208.02262642
d Force = 0.3387340E-03[ 0.526E-04, 0.625E-03] d Energy = 0.3738656E-03-0.351E-04
d Force =-0.1943131E+00[-0.194E+00,-0.195E+00] d Ewald =-0.1943151E+00 0.206E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 106( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.5904944E-03 (-0.3151404E-01)
number of electron 143.9999879 magnetization
augmentation part -0.5744751 magnetization
free energy = -0.208022542699E+03 energy without entropy= -0.208024579134E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 106( 2) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.1083841E-02 (-0.1190856E-02)
number of electron 143.9999879 magnetization
augmentation part -0.5741819 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8836
0.8836
free energy = -0.208023626540E+03 energy without entropy= -0.208025662376E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 106( 3) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) : 0.2906629E-04 (-0.2195793E-04)
number of electron 143.9999879 magnetization
augmentation part -0.5738258 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4587
1.0858 1.8316
free energy = -0.208023597473E+03 energy without entropy= -0.208025633192E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 106( 4) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) : 0.4048823E-05 (-0.1668752E-04)
number of electron 143.9999879 magnetization
augmentation part -0.5744175 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3056
2.1408 1.0027 0.7733
free energy = -0.208023593424E+03 energy without entropy= -0.208025629098E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 106( 5) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.6555736E-05 (-0.6895766E-05)
number of electron 143.9999879 magnetization
augmentation part -0.5744175 magnetization
free energy = -0.208023599980E+03 energy without entropy= -0.208025635478E+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 -88.6351 2 -88.6657 3 -88.6436 4 -88.6771 5 -88.3971
6 -88.3984 7 -88.5541 8 -88.6135 9 -88.5474 10 -89.0298
11 -88.6894 12 -89.0276 13 -88.6251 14 -88.6312 15 -88.6350
16 -88.6485 17 -89.1007 18 -89.1292 19 -88.5024 20 -88.5835
21 -89.0305 22 -88.6262 23 -89.0341 24 -76.0371 25 -75.9865
26 -75.8856 27 -75.8622 28 -75.8693 29 -75.8669 30 -76.8824
31 -32.8882 32 -39.2230 33 -39.1823 34 -39.2019 35 -39.2034
36 -40.1045 37 -40.5652 38 -40.1182
E-fermi : 0.5451 XC(G=0): -5.5791 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3644 2.00000
2 -20.6068 2.00000
3 -20.3277 2.00000
4 -20.2401 2.00000
5 -20.0821 2.00000
6 -20.0636 2.00000
7 -19.5726 2.00000
8 -11.2750 2.00000
9 -10.8018 2.00000
10 -10.2911 2.00000
11 -9.7027 2.00000
12 -9.3464 2.00000
13 -9.2531 2.00000
14 -9.2025 2.00000
15 -8.9902 2.00000
16 -8.8395 2.00000
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18 -8.4775 2.00000
19 -8.1839 2.00000
20 -8.0425 2.00000
21 -8.0328 2.00000
22 -7.8332 2.00000
23 -7.5329 2.00000
24 -7.1992 2.00000
25 -7.0469 2.00000
26 -6.7757 2.00000
27 -6.5032 2.00000
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29 -6.2648 2.00000
30 -5.9052 2.00000
31 -5.6618 2.00000
32 -5.6238 2.00000
33 -5.3496 2.00000
34 -5.2470 2.00000
35 -5.0736 2.00000
36 -4.6695 2.00000
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47 -3.4902 2.00000
48 -3.4795 2.00000
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50 -3.1964 2.00000
51 -2.9878 2.00000
52 -2.9740 2.00000
53 -2.8643 2.00000
54 -2.6237 2.00000
55 -2.4815 2.00000
56 -2.4359 2.00000
57 -2.2241 2.00000
58 -2.1237 2.00000
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60 -1.9025 2.00000
61 -1.6500 2.00000
62 -1.5532 2.00000
63 -1.4675 2.00000
64 -1.4035 2.00000
65 -1.2160 2.00000
66 -1.1374 2.00000
67 -0.8592 2.00000
68 -0.5571 2.00000
69 -0.4692 2.00000
70 -0.2940 2.00000
71 0.0198 2.00129
72 0.3774 1.99850
73 1.3900 -0.00000
74 1.4555 -0.00000
75 1.6176 -0.00000
76 1.6483 -0.00000
77 1.8207 -0.00000
78 1.8639 -0.00000
79 1.9815 -0.00000
80 2.0786 -0.00000
81 2.2014 -0.00000
82 2.4336 -0.00000
83 2.6693 -0.00000
84 2.8443 -0.00000
85 3.0095 -0.00000
86 3.2224 -0.00000
87 3.2873 -0.00000
88 3.3621 -0.00000
89 3.3677 -0.00000
90 3.4416 -0.00000
91 3.6131 -0.00000
92 3.6725 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.3642 2.00000
2 -20.4532 2.00000
3 -20.4436 2.00000
4 -20.3275 2.00000
5 -20.2402 2.00000
6 -19.7190 2.00000
7 -19.7080 2.00000
8 -10.9033 2.00000
9 -10.6872 2.00000
10 -10.5102 2.00000
11 -10.0614 2.00000
12 -9.8997 2.00000
13 -9.4579 2.00000
14 -9.3531 2.00000
15 -9.0260 2.00000
16 -8.6603 2.00000
17 -8.4103 2.00000
18 -8.2792 2.00000
19 -8.2627 2.00000
20 -8.0680 2.00000
21 -7.7891 2.00000
22 -7.4312 2.00000
23 -7.3709 2.00000
24 -7.2304 2.00000
25 -7.0973 2.00000
26 -6.7162 2.00000
27 -6.4052 2.00000
28 -6.4045 2.00000
29 -6.3651 2.00000
30 -6.0122 2.00000
31 -5.8094 2.00000
32 -5.5152 2.00000
33 -5.2735 2.00000
34 -5.0757 2.00000
35 -4.7066 2.00000
36 -4.5986 2.00000
37 -4.2847 2.00000
38 -4.2807 2.00000
39 -4.2242 2.00000
40 -4.0896 2.00000
41 -4.0297 2.00000
42 -3.8626 2.00000
43 -3.8022 2.00000
44 -3.7611 2.00000
45 -3.6717 2.00000
46 -3.6414 2.00000
47 -3.5414 2.00000
48 -3.4685 2.00000
49 -3.2655 2.00000
50 -3.2484 2.00000
51 -2.9844 2.00000
52 -2.8671 2.00000
53 -2.7832 2.00000
54 -2.7236 2.00000
55 -2.6093 2.00000
56 -2.5801 2.00000
57 -2.3720 2.00000
58 -2.2126 2.00000
59 -2.0452 2.00000
60 -2.0405 2.00000
61 -2.0196 2.00000
62 -1.9042 2.00000
63 -1.7543 2.00000
64 -1.5694 2.00000
65 -1.4163 2.00000
66 -1.2080 2.00000
67 -1.1937 2.00000
68 -1.1187 2.00000
69 -1.0694 2.00000
70 -0.7226 2.00000
71 -0.4946 2.00000
72 -0.3942 2.00000
73 1.4394 -0.00000
74 1.5025 -0.00000
75 1.6893 -0.00000
76 1.8175 -0.00000
77 2.1074 -0.00000
78 2.2653 -0.00000
79 2.3914 -0.00000
80 2.8148 -0.00000
81 2.9409 -0.00000
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86 3.5120 -0.00000
87 3.6685 -0.00000
88 3.6861 -0.00000
89 3.8488 -0.00000
90 3.8752 -0.00000
91 3.9540 -0.00000
92 4.2589 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.3640 2.00000
2 -20.5756 2.00000
3 -20.3155 2.00000
4 -20.2504 2.00000
5 -20.0801 2.00000
6 -20.0617 2.00000
7 -19.6156 2.00000
8 -10.8193 2.00000
9 -10.4261 2.00000
10 -10.0109 2.00000
11 -9.6775 2.00000
12 -9.3992 2.00000
13 -9.3074 2.00000
14 -9.2089 2.00000
15 -9.1444 2.00000
16 -9.1274 2.00000
17 -8.9238 2.00000
18 -8.8052 2.00000
19 -8.4850 2.00000
20 -8.2651 2.00000
21 -8.2355 2.00000
22 -7.9156 2.00000
23 -7.6344 2.00000
24 -7.2337 2.00000
25 -7.1093 2.00000
26 -6.9392 2.00000
27 -6.4899 2.00000
28 -6.3495 2.00000
29 -6.1209 2.00000
30 -5.7866 2.00000
31 -5.7537 2.00000
32 -5.7231 2.00000
33 -5.6441 2.00000
34 -5.4020 2.00000
35 -4.9815 2.00000
36 -4.8877 2.00000
37 -4.6928 2.00000
38 -4.5644 2.00000
39 -4.4534 2.00000
40 -4.4443 2.00000
41 -4.3920 2.00000
42 -4.1488 2.00000
43 -3.9451 2.00000
44 -3.7364 2.00000
45 -3.6906 2.00000
46 -3.5479 2.00000
47 -3.4187 2.00000
48 -3.3823 2.00000
49 -3.2993 2.00000
50 -3.0866 2.00000
51 -2.7730 2.00000
52 -2.6811 2.00000
53 -2.6302 2.00000
54 -2.4776 2.00000
55 -2.2864 2.00000
56 -2.0625 2.00000
57 -1.8847 2.00000
58 -1.7598 2.00000
59 -1.6527 2.00000
60 -1.6101 2.00000
61 -1.5585 2.00000
62 -1.2869 2.00000
63 -1.2106 2.00000
64 -1.0910 2.00000
65 -0.9503 2.00000
66 -0.7798 2.00000
67 -0.6917 2.00000
68 -0.6312 2.00000
69 -0.5902 2.00000
70 -0.3711 2.00000
71 -0.2229 2.00000
72 -0.1182 2.00003
73 1.5543 -0.00000
74 1.6175 -0.00000
75 2.0908 -0.00000
76 2.2029 -0.00000
77 2.3219 -0.00000
78 2.3920 -0.00000
79 2.4520 -0.00000
80 2.5028 -0.00000
81 2.6037 -0.00000
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84 3.0075 -0.00000
85 3.2226 -0.00000
86 3.3281 -0.00000
87 3.4119 -0.00000
88 3.4837 -0.00000
89 3.5615 -0.00000
90 3.8119 -0.00000
91 3.9090 -0.00000
92 3.9497 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.3637 2.00000
2 -20.4293 2.00000
3 -20.4195 2.00000
4 -20.3151 2.00000
5 -20.2503 2.00000
6 -19.7466 2.00000
7 -19.7357 2.00000
8 -10.4887 2.00000
9 -10.2617 2.00000
10 -10.1404 2.00000
11 -9.7822 2.00000
12 -9.7058 2.00000
13 -9.4337 2.00000
14 -9.3436 2.00000
15 -9.1357 2.00000
16 -8.9667 2.00000
17 -8.9283 2.00000
18 -8.9046 2.00000
19 -8.8398 2.00000
20 -8.3455 2.00000
21 -8.3320 2.00000
22 -8.1423 2.00000
23 -7.6453 2.00000
24 -7.1537 2.00000
25 -7.1375 2.00000
26 -6.6194 2.00000
27 -6.3358 2.00000
28 -5.9451 2.00000
29 -5.7229 2.00000
30 -5.6338 2.00000
31 -5.4800 2.00000
32 -5.3518 2.00000
33 -5.3259 2.00000
34 -5.1163 2.00000
35 -4.9189 2.00000
36 -4.7464 2.00000
37 -4.5852 2.00000
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39 -4.3319 2.00000
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41 -4.0662 2.00000
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48 -3.3231 2.00000
49 -3.2957 2.00000
50 -3.1565 2.00000
51 -3.1070 2.00000
52 -3.0198 2.00000
53 -2.8868 2.00000
54 -2.7257 2.00000
55 -2.6830 2.00000
56 -2.5272 2.00000
57 -2.3338 2.00000
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62 -1.5107 2.00000
63 -1.4635 2.00000
64 -1.3898 2.00000
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66 -1.0415 2.00000
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68 -0.8584 2.00000
69 -0.6182 2.00000
70 -0.5029 2.00000
71 -0.3657 2.00000
72 -0.0860 2.00008
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76 2.5228 -0.00000
77 2.5700 -0.00000
78 2.7389 -0.00000
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84 3.4569 -0.00000
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88 3.9205 -0.00000
89 4.0278 -0.00000
90 4.1112 -0.00000
91 4.1389 -0.00000
92 4.2722 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.051 26.583 0.001 0.001 -0.000 0.002 0.001 -0.000
26.583 37.098 0.001 0.001 -0.000 0.002 0.002 -0.000
0.001 0.001 4.274 -0.000 -0.000 7.970 -0.001 -0.000
0.001 0.001 -0.000 4.274 0.000 -0.001 7.970 0.000
-0.000 -0.000 -0.000 0.000 4.274 -0.000 0.000 7.970
0.002 0.002 7.970 -0.001 -0.000 14.870 -0.001 -0.000
0.001 0.002 -0.001 7.970 0.000 -0.001 14.870 0.000
-0.000 -0.000 -0.000 0.000 7.970 -0.000 0.000 14.869
total augmentation occupancy for first ion, spin component: 1
5.583 -2.093 0.010 0.039 0.004 -0.003 -0.011 -0.002
-2.093 0.898 -0.017 -0.037 -0.001 0.004 0.009 0.001
0.010 -0.017 2.985 0.007 0.007 -0.670 0.000 -0.002
0.039 -0.037 0.007 2.913 -0.004 0.001 -0.654 0.001
0.004 -0.001 0.007 -0.004 2.915 -0.002 0.001 -0.648
-0.003 0.004 -0.670 0.001 -0.002 0.159 -0.001 0.001
-0.011 0.009 0.000 -0.654 0.001 -0.001 0.155 -0.000
-0.002 0.001 -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 54.17790 54.17790 54.17790
Ewald 13357.20448-16117.84967 13363.77164 36.18388 69.56341 -86.02612
Hartree 14810.74690-13594.23730 14704.27587 -4.58845 23.91924 -12.82650
E(xc) -534.06204 -535.01608 -533.03228 0.18025 0.11519 -0.14738
Local -29971.09088 27877.41708-29844.07667 -25.28472 -80.49461 86.04504
n-local 696.41073 693.97611 687.71517 0.77538 0.34356 -4.65060
augment -87.16008 -83.33514 -86.44386 -0.47333 -0.61387 1.17520
Kinetic 1676.34039 1700.53681 1649.05810 -6.74134 -12.54829 16.49451
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.5673892 -4.3302892 -4.5541414 0.0516724 0.2846424 0.0641463
in kB 3.9114544 -6.5972579 -6.9382999 0.0787236 0.4336568 0.0977278
external PRESSURE = -3.2080345 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
-----------------------------------------------------------------------------------------------
0.228E+00 0.929E+02 0.313E+01 -.163E+00 -.932E+02 -.339E+01 -.698E-01 0.321E+00 0.270E+00 -.491E-03 0.101E-03 -.181E-04
-.466E+00 0.101E+02 0.483E-01 0.493E+00 -.100E+02 -.147E+00 -.395E-01 -.484E-01 0.105E+00 -.707E-03 -.514E-03 0.321E-03
0.594E+00 0.910E+02 -.337E+01 -.522E+00 -.914E+02 0.353E+01 -.769E-01 0.380E+00 -.176E+00 0.441E-03 0.244E-03 -.316E-03
0.627E+00 0.770E+01 0.184E+01 -.513E+00 -.778E+01 -.139E+01 -.122E+00 0.757E-01 -.468E+00 0.405E-03 -.636E-03 -.286E-03
0.220E+02 -.318E+03 0.346E+02 -.209E+02 0.319E+03 -.326E+02 -.108E+01 -.173E+01 -.195E+01 -.231E-02 -.644E-03 -.764E-03
-.152E+02 -.322E+03 -.402E+02 0.140E+02 0.324E+03 0.380E+02 0.127E+01 -.230E+01 0.215E+01 -.670E-03 0.275E-03 0.122E-02
-.307E+01 -.168E+03 -.914E+01 0.330E+01 0.168E+03 0.816E+01 -.259E+00 0.188E+00 0.963E+00 -.139E-02 0.970E-03 0.535E-03
-.373E+01 -.183E+03 0.137E+02 0.351E+01 0.183E+03 -.117E+02 0.219E+00 0.408E+00 -.196E+01 -.347E-04 0.110E-02 0.131E-03
-.172E+01 -.760E+02 -.123E+01 0.165E+01 0.767E+02 0.921E+00 0.515E-01 -.654E+00 0.327E+00 -.178E-02 0.722E-03 0.289E-04
0.247E+01 0.190E+03 0.503E+02 -.245E+01 -.188E+03 -.520E+02 -.112E-01 -.147E+01 0.168E+01 -.179E-03 -.106E-02 0.126E-02
0.144E+00 -.838E+02 -.257E+01 -.406E+00 0.834E+02 0.208E+01 0.254E+00 0.388E+00 0.464E+00 0.693E-03 -.114E-03 -.370E-05
0.203E+01 0.188E+03 -.507E+02 -.208E+01 -.186E+03 0.524E+02 0.594E-01 -.128E+01 -.167E+01 0.351E-03 -.796E-04 -.291E-03
0.170E+00 0.934E+02 0.265E+01 -.192E+00 -.937E+02 -.293E+01 0.168E-01 0.278E+00 0.282E+00 0.497E-03 0.121E-03 0.420E-03
0.473E+00 0.126E+02 -.118E+01 -.459E+00 -.125E+02 0.787E+00 -.177E-01 -.161E+00 0.402E+00 0.876E-03 0.278E-03 0.454E-03
-.204E+00 0.931E+02 -.278E+01 0.177E+00 -.935E+02 0.309E+01 0.931E-02 0.349E+00 -.323E+00 -.431E-03 0.517E-03 -.117E-02
-.876E+00 0.115E+02 0.525E+00 0.685E+00 -.113E+02 -.375E+00 0.186E+00 -.133E+00 -.171E+00 -.636E-03 0.563E-03 -.293E-03
-.361E+02 -.251E+03 0.144E+02 0.393E+02 0.249E+03 -.143E+02 -.325E+01 0.176E+01 -.112E+00 -.196E-02 0.414E-03 0.942E-04
0.115E+02 -.121E+03 0.499E+02 -.116E+02 0.119E+03 -.505E+02 0.600E-01 0.121E+01 0.621E+00 0.318E-02 0.393E-02 0.208E-02
-.103E+01 -.167E+03 0.635E+01 0.115E+01 0.167E+03 -.568E+01 -.120E+00 -.507E+00 -.665E+00 -.131E-02 0.768E-03 -.288E-03
0.235E+01 -.717E+02 -.105E+01 -.225E+01 0.721E+02 0.863E+00 -.862E-01 -.469E+00 0.208E+00 0.242E-02 0.244E-03 0.531E-03
0.204E+01 0.189E+03 0.503E+02 -.207E+01 -.187E+03 -.519E+02 0.353E-01 -.140E+01 0.161E+01 0.136E-03 0.654E-03 0.320E-03
0.165E+00 -.754E+02 -.138E+01 0.136E+00 0.753E+02 0.118E+01 -.311E+00 0.905E-01 0.177E+00 -.135E-02 0.116E-02 -.713E-03
0.180E+01 0.190E+03 -.504E+02 -.181E+01 -.188E+03 0.520E+02 0.797E-02 -.143E+01 -.158E+01 0.292E-03 -.339E-02 -.234E-02
-.379E+02 -.430E+03 0.468E+01 0.678E+02 0.449E+03 -.135E+02 -.300E+02 -.197E+02 0.889E+01 0.165E-01 0.863E-03 -.114E-01
0.171E+02 -.632E+03 0.115E+02 -.233E+02 0.654E+03 -.419E+02 0.622E+01 -.224E+02 0.303E+02 -.807E-02 0.454E-02 0.480E-02
-.255E+02 0.617E+03 0.507E+02 0.490E+02 -.638E+03 -.571E+02 -.236E+02 0.209E+02 0.646E+01 0.482E-02 -.245E-03 -.674E-04
-.260E+02 0.612E+03 -.503E+02 0.494E+02 -.633E+03 0.564E+02 -.234E+02 0.209E+02 -.611E+01 0.720E-02 0.905E-03 0.722E-03
-.254E+02 0.617E+03 0.509E+02 0.488E+02 -.638E+03 -.575E+02 -.234E+02 0.212E+02 0.663E+01 0.192E-02 0.133E-02 0.210E-02
-.256E+02 0.617E+03 -.506E+02 0.489E+02 -.638E+03 0.571E+02 -.232E+02 0.213E+02 -.656E+01 0.824E-02 -.347E-02 0.168E-02
-.196E+02 -.652E+03 0.771E+02 0.162E+02 0.664E+03 -.117E+03 0.346E+01 -.122E+02 0.401E+02 0.175E-03 -.109E-01 0.115E-01
0.677E+02 -.227E+03 -.351E+02 -.696E+02 0.225E+03 0.368E+02 0.194E+01 0.290E+01 -.176E+01 -.974E-03 -.187E-02 0.177E-02
0.419E+02 0.107E+03 -.309E+02 -.472E+02 -.108E+03 0.355E+02 0.532E+01 0.760E+00 -.467E+01 -.215E-04 0.214E-03 0.192E-03
0.413E+02 0.105E+03 0.303E+02 -.465E+02 -.106E+03 -.349E+02 0.528E+01 0.702E+00 0.464E+01 -.197E-03 0.212E-03 -.217E-03
0.415E+02 0.107E+03 -.312E+02 -.468E+02 -.107E+03 0.359E+02 0.529E+01 0.686E+00 -.470E+01 -.722E-04 0.336E-03 0.236E-03
0.413E+02 0.106E+03 0.312E+02 -.465E+02 -.107E+03 -.359E+02 0.526E+01 0.668E+00 0.471E+01 0.254E-02 0.244E-03 0.209E-02
0.248E+02 -.103E+03 -.776E+02 -.274E+02 0.103E+03 0.854E+02 0.255E+01 -.341E+00 -.777E+01 0.380E-03 -.124E-03 -.180E-02
-.604E+02 -.129E+03 -.476E+02 0.665E+02 0.132E+03 0.526E+02 -.606E+01 -.252E+01 -.498E+01 0.222E-02 0.255E-03 0.207E-02
0.526E+02 -.729E+02 -.564E+02 -.582E+02 0.740E+02 0.620E+02 0.555E+01 -.110E+01 -.564E+01 0.235E-02 0.842E-04 -.183E-02
-----------------------------------------------------------------------------------------------
0.919E+02 -.256E+02 -.597E+02 0.639E-13 0.426E-12 -.568E-13 -.919E+02 0.256E+02 0.597E+02 0.330E-01 -.204E-02 0.128E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.32125 6.25449 1.97479 -0.004908 0.004331 0.006466
1.32991 8.20246 0.64364 -0.013381 0.012137 0.006393
3.23013 6.27829 3.37722 -0.003993 -0.014144 -0.018456
3.24708 8.23284 4.70394 -0.007306 0.000108 -0.015175
1.22361 14.18006 1.55482 0.011646 -0.001686 -0.005037
2.32363 14.25595 4.05189 0.003221 0.007982 0.019558
1.33146 11.99188 0.68778 -0.035103 -0.017366 -0.012286
3.20129 12.13719 4.71004 -0.000826 -0.011953 0.011563
1.32288 10.09737 2.04453 -0.023986 -0.005053 0.017556
1.33360 4.26903 0.65789 0.004376 -0.005816 0.018676
3.25843 10.18256 3.35883 -0.007409 0.010728 -0.021720
3.24845 4.28916 4.69820 0.004167 -0.012891 -0.008912
5.14810 6.24904 1.99160 -0.003998 0.007842 -0.002275
5.15071 8.18506 0.65168 -0.002819 -0.014279 0.011381
7.07165 6.25112 3.37305 -0.017790 0.013732 -0.018996
7.06369 8.18947 4.71472 -0.005010 0.030666 -0.020714
0.02887 14.02717 3.54589 -0.008053 0.040920 0.010789
5.17987 12.09418 0.58486 -0.021996 0.005080 0.023388
7.11974 12.04696 4.67720 -0.006856 -0.029019 0.003889
5.14801 10.14528 1.95090 0.018408 -0.012808 0.017762
5.16625 4.27408 0.65737 0.002616 -0.006510 0.028223
7.04432 10.10976 3.34890 -0.011564 0.000959 -0.015757
7.08290 4.26851 4.69403 -0.006357 -0.014646 -0.010604
5.34722 13.43975 1.58687 0.014481 -0.014458 0.016927
6.67496 15.31668 3.90782 0.022074 -0.030221 -0.086312
1.40539 2.96197 1.73129 0.007769 -0.004918 -0.011115
3.31713 2.99134 3.61440 0.025538 0.011895 0.012894
5.23550 2.96238 1.72522 0.017363 -0.005208 -0.018234
7.14542 2.96077 3.62243 0.032153 -0.005319 0.005093
3.68643 16.02285 1.80042 0.013613 -0.005770 0.077274
2.79041 15.17070 2.33748 0.057226 0.042417 -0.029950
0.64238 2.88569 2.38040 -0.000917 0.001573 0.007149
2.55328 2.92226 2.96388 0.006829 -0.020252 -0.013739
4.47592 2.89647 2.37967 -0.011946 0.003338 0.010589
6.38800 2.89742 2.96492 -0.010593 -0.011012 -0.006263
6.38490 15.33356 4.83879 -0.028454 0.039952 0.052869
4.39388 16.30996 2.41137 0.001886 -0.004469 -0.014098
4.65204 13.55178 2.26687 -0.010102 0.014137 -0.028799
-----------------------------------------------------------------------------------
total drift: -0.007406 -0.020125 0.000733
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -208.0235999801 eV
energy without entropy= -208.0256354783 energy(sigma->0) = -208.02427848
d Force = 0.1606310E-02[ 0.978E-03, 0.223E-02] d Energy = 0.1650388E-02-0.441E-04
d Force =-0.1006898E+01[-0.101E+01,-0.101E+01] d Ewald =-0.1006900E+01 0.191E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001650 1 .order -0.001606 -0.002235 -0.000978
(g-gl).g = 0.534E-02 g.g = 0.545E-02 gl.gl = 0.607E-02
g(Force) = 0.545E-02 g(Stress)= 0.000E+00 ortho = 0.215E-03
gamma = 0.87971
trial = 0.39613
opt step = 0.62736 (harmonic = 0.70444) maximal distance =0.00727827
next E = -208.023894 (d E = -0.00194)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 107( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1147383E-04 (-0.1073661E-01)
number of electron 143.9999881 magnetization
augmentation part -0.5745206 magnetization
free energy = -0.208023604898E+03 energy without entropy= -0.208025643983E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 107( 2) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.3740536E-03 (-0.4121585E-03)
number of electron 143.9999881 magnetization
augmentation part -0.5742209 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8952
0.8952
free energy = -0.208023978952E+03 energy without entropy= -0.208026017662E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 107( 3) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.8453850E-05 (-0.7287258E-05)
number of electron 143.9999881 magnetization
augmentation part -0.5742209 magnetization
free energy = -0.208023970498E+03 energy without entropy= -0.208026009146E+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 -88.6349 2 -88.6650 3 -88.6432 4 -88.6761 5 -88.3974
6 -88.3986 7 -88.5525 8 -88.6113 9 -88.5464 10 -89.0286
11 -88.6883 12 -89.0259 13 -88.6251 14 -88.6307 15 -88.6349
16 -88.6480 17 -89.1015 18 -89.1281 19 -88.5022 20 -88.5833
21 -89.0301 22 -88.6263 23 -89.0338 24 -76.0433 25 -75.9872
26 -75.8876 27 -75.8606 28 -75.8686 29 -75.8740 30 -76.8879
31 -32.8898 32 -39.2181 33 -39.1751 34 -39.2047 35 -39.2001
36 -40.1185 37 -40.5677 38 -40.1067
E-fermi : 0.5449 XC(G=0): -5.5786 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3765 2.00000
2 -20.6067 2.00000
3 -20.3286 2.00000
4 -20.2425 2.00000
5 -20.0818 2.00000
6 -20.0633 2.00000
7 -19.5719 2.00000
8 -11.2745 2.00000
9 -10.8011 2.00000
10 -10.2903 2.00000
11 -9.7035 2.00000
12 -9.3513 2.00000
13 -9.2523 2.00000
14 -9.2026 2.00000
15 -8.9902 2.00000
16 -8.8380 2.00000
17 -8.7192 2.00000
18 -8.4775 2.00000
19 -8.1832 2.00000
20 -8.0405 2.00000
21 -8.0326 2.00000
22 -7.8341 2.00000
23 -7.5320 2.00000
24 -7.1980 2.00000
25 -7.0473 2.00000
26 -6.7757 2.00000
27 -6.5025 2.00000
28 -6.3072 2.00000
29 -6.2651 2.00000
30 -5.9060 2.00000
31 -5.6636 2.00000
32 -5.6250 2.00000
33 -5.3506 2.00000
34 -5.2483 2.00000
35 -5.0752 2.00000
36 -4.6697 2.00000
37 -4.6318 2.00000
38 -4.4798 2.00000
39 -4.4215 2.00000
40 -4.0323 2.00000
41 -3.9128 2.00000
42 -3.9022 2.00000
43 -3.8387 2.00000
44 -3.7374 2.00000
45 -3.6384 2.00000
46 -3.5742 2.00000
47 -3.4913 2.00000
48 -3.4790 2.00000
49 -3.3940 2.00000
50 -3.1962 2.00000
51 -2.9873 2.00000
52 -2.9742 2.00000
53 -2.8644 2.00000
54 -2.6243 2.00000
55 -2.4809 2.00000
56 -2.4362 2.00000
57 -2.2239 2.00000
58 -2.1231 2.00000
59 -2.0557 2.00000
60 -1.9027 2.00000
61 -1.6493 2.00000
62 -1.5525 2.00000
63 -1.4674 2.00000
64 -1.4037 2.00000
65 -1.2152 2.00000
66 -1.1377 2.00000
67 -0.8575 2.00000
68 -0.5566 2.00000
69 -0.4673 2.00000
70 -0.2931 2.00000
71 0.0210 2.00133
72 0.3773 1.99845
73 1.3898 -0.00000
74 1.4565 -0.00000
75 1.6181 -0.00000
76 1.6502 -0.00000
77 1.8204 -0.00000
78 1.8644 -0.00000
79 1.9825 -0.00000
80 2.0793 -0.00000
81 2.2014 -0.00000
82 2.4342 -0.00000
83 2.6708 -0.00000
84 2.8451 -0.00000
85 3.0099 -0.00000
86 3.2226 -0.00000
87 3.2876 -0.00000
88 3.3623 -0.00000
89 3.3687 -0.00000
90 3.4412 -0.00000
91 3.6125 -0.00000
92 3.6734 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.3762 2.00000
2 -20.4530 2.00000
3 -20.4435 2.00000
4 -20.3283 2.00000
5 -20.2425 2.00000
6 -19.7202 2.00000
7 -19.7057 2.00000
8 -10.9024 2.00000
9 -10.6873 2.00000
10 -10.5094 2.00000
11 -10.0613 2.00000
12 -9.8984 2.00000
13 -9.4630 2.00000
14 -9.3525 2.00000
15 -9.0262 2.00000
16 -8.6617 2.00000
17 -8.4109 2.00000
18 -8.2766 2.00000
19 -8.2616 2.00000
20 -8.0670 2.00000
21 -7.7887 2.00000
22 -7.4310 2.00000
23 -7.3713 2.00000
24 -7.2293 2.00000
25 -7.0964 2.00000
26 -6.7173 2.00000
27 -6.4056 2.00000
28 -6.4033 2.00000
29 -6.3652 2.00000
30 -6.0138 2.00000
31 -5.8101 2.00000
32 -5.5175 2.00000
33 -5.2754 2.00000
34 -5.0771 2.00000
35 -4.7085 2.00000
36 -4.6068 2.00000
37 -4.2841 2.00000
38 -4.2826 2.00000
39 -4.2241 2.00000
40 -4.0897 2.00000
41 -4.0298 2.00000
42 -3.8635 2.00000
43 -3.8028 2.00000
44 -3.7613 2.00000
45 -3.6724 2.00000
46 -3.6415 2.00000
47 -3.5413 2.00000
48 -3.4697 2.00000
49 -3.2650 2.00000
50 -3.2486 2.00000
51 -2.9839 2.00000
52 -2.8667 2.00000
53 -2.7835 2.00000
54 -2.7236 2.00000
55 -2.6097 2.00000
56 -2.5802 2.00000
57 -2.3727 2.00000
58 -2.2124 2.00000
59 -2.0439 2.00000
60 -2.0405 2.00000
61 -2.0197 2.00000
62 -1.9032 2.00000
63 -1.7547 2.00000
64 -1.5693 2.00000
65 -1.4158 2.00000
66 -1.2078 2.00000
67 -1.1923 2.00000
68 -1.1187 2.00000
69 -1.0684 2.00000
70 -0.7222 2.00000
71 -0.4930 2.00000
72 -0.3940 2.00000
73 1.4408 -0.00000
74 1.5035 -0.00000
75 1.6889 -0.00000
76 1.8188 -0.00000
77 2.1074 -0.00000
78 2.2659 -0.00000
79 2.3925 -0.00000
80 2.8163 -0.00000
81 2.9410 -0.00000
82 3.0234 -0.00000
83 3.2500 -0.00000
84 3.3345 -0.00000
85 3.4664 -0.00000
86 3.5122 -0.00000
87 3.6680 -0.00000
88 3.6870 -0.00000
89 3.8485 -0.00000
90 3.8748 -0.00000
91 3.9545 -0.00000
92 4.2594 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.3761 2.00000
2 -20.5755 2.00000
3 -20.3160 2.00000
4 -20.2530 2.00000
5 -20.0798 2.00000
6 -20.0614 2.00000
7 -19.6149 2.00000
8 -10.8188 2.00000
9 -10.4254 2.00000
10 -10.0105 2.00000
11 -9.6777 2.00000
12 -9.4007 2.00000
13 -9.3088 2.00000
14 -9.2101 2.00000
15 -9.1432 2.00000
16 -9.1267 2.00000
17 -8.9238 2.00000
18 -8.8041 2.00000
19 -8.4854 2.00000
20 -8.2648 2.00000
21 -8.2346 2.00000
22 -7.9155 2.00000
23 -7.6356 2.00000
24 -7.2330 2.00000
25 -7.1088 2.00000
26 -6.9395 2.00000
27 -6.4903 2.00000
28 -6.3492 2.00000
29 -6.1199 2.00000
30 -5.7866 2.00000
31 -5.7536 2.00000
32 -5.7248 2.00000
33 -5.6459 2.00000
34 -5.4021 2.00000
35 -4.9828 2.00000
36 -4.8896 2.00000
37 -4.6948 2.00000
38 -4.5707 2.00000
39 -4.4538 2.00000
40 -4.4445 2.00000
41 -4.3939 2.00000
42 -4.1493 2.00000
43 -3.9459 2.00000
44 -3.7368 2.00000
45 -3.6911 2.00000
46 -3.5486 2.00000
47 -3.4189 2.00000
48 -3.3830 2.00000
49 -3.3003 2.00000
50 -3.0864 2.00000
51 -2.7728 2.00000
52 -2.6815 2.00000
53 -2.6297 2.00000
54 -2.4779 2.00000
55 -2.2860 2.00000
56 -2.0618 2.00000
57 -1.8849 2.00000
58 -1.7599 2.00000
59 -1.6527 2.00000
60 -1.6098 2.00000
61 -1.5576 2.00000
62 -1.2871 2.00000
63 -1.2106 2.00000
64 -1.0910 2.00000
65 -0.9494 2.00000
66 -0.7791 2.00000
67 -0.6914 2.00000
68 -0.6313 2.00000
69 -0.5897 2.00000
70 -0.3700 2.00000
71 -0.2212 2.00000
72 -0.1174 2.00003
73 1.5556 -0.00000
74 1.6177 -0.00000
75 2.0916 -0.00000
76 2.2037 -0.00000
77 2.3218 -0.00000
78 2.3931 -0.00000
79 2.4528 -0.00000
80 2.5035 -0.00000
81 2.6049 -0.00000
82 2.7340 -0.00000
83 2.7860 -0.00000
84 3.0077 -0.00000
85 3.2231 -0.00000
86 3.3278 -0.00000
87 3.4122 -0.00000
88 3.4837 -0.00000
89 3.5608 -0.00000
90 3.8126 -0.00000
91 3.9096 -0.00000
92 3.9506 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.3757 2.00000
2 -20.4291 2.00000
3 -20.4195 2.00000
4 -20.3157 2.00000
5 -20.2529 2.00000
6 -19.7478 2.00000
7 -19.7333 2.00000
8 -10.4878 2.00000
9 -10.2617 2.00000
10 -10.1396 2.00000
11 -9.7821 2.00000
12 -9.7055 2.00000
13 -9.4357 2.00000
14 -9.3433 2.00000
15 -9.1367 2.00000
16 -8.9664 2.00000
17 -8.9283 2.00000
18 -8.9049 2.00000
19 -8.8392 2.00000
20 -8.3453 2.00000
21 -8.3305 2.00000
22 -8.1429 2.00000
23 -7.6462 2.00000
24 -7.1534 2.00000
25 -7.1364 2.00000
26 -6.6198 2.00000
27 -6.3358 2.00000
28 -5.9445 2.00000
29 -5.7236 2.00000
30 -5.6347 2.00000
31 -5.4814 2.00000
32 -5.3529 2.00000
33 -5.3260 2.00000
34 -5.1179 2.00000
35 -4.9203 2.00000
36 -4.7473 2.00000
37 -4.5926 2.00000
38 -4.4996 2.00000
39 -4.3320 2.00000
40 -4.2645 2.00000
41 -4.0665 2.00000
42 -4.0441 2.00000
43 -4.0088 2.00000
44 -3.9620 2.00000
45 -3.7917 2.00000
46 -3.7086 2.00000
47 -3.4346 2.00000
48 -3.3229 2.00000
49 -3.2962 2.00000
50 -3.1564 2.00000
51 -3.1073 2.00000
52 -3.0205 2.00000
53 -2.8870 2.00000
54 -2.7258 2.00000
55 -2.6828 2.00000
56 -2.5269 2.00000
57 -2.3336 2.00000
58 -2.1462 2.00000
59 -2.0645 2.00000
60 -1.9359 2.00000
61 -1.7361 2.00000
62 -1.5108 2.00000
63 -1.4629 2.00000
64 -1.3886 2.00000
65 -1.2536 2.00000
66 -1.0407 2.00000
67 -0.9570 2.00000
68 -0.8578 2.00000
69 -0.6176 2.00000
70 -0.5022 2.00000
71 -0.3652 2.00000
72 -0.0851 2.00008
73 1.7452 -0.00000
74 2.0827 -0.00000
75 2.4463 -0.00000
76 2.5237 -0.00000
77 2.5700 -0.00000
78 2.7391 -0.00000
79 2.7767 -0.00000
80 2.9115 -0.00000
81 3.0330 -0.00000
82 3.1090 -0.00000
83 3.3219 -0.00000
84 3.4570 -0.00000
85 3.5494 -0.00000
86 3.6169 -0.00000
87 3.7928 -0.00000
88 3.9212 -0.00000
89 4.0283 -0.00000
90 4.1122 -0.00000
91 4.1392 -0.00000
92 4.2722 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.051 26.583 0.001 0.001 -0.000 0.002 0.001 -0.000
26.583 37.098 0.001 0.001 -0.000 0.002 0.002 -0.000
0.001 0.001 4.275 -0.000 -0.000 7.970 -0.001 -0.000
0.001 0.001 -0.000 4.274 0.000 -0.001 7.970 0.000
-0.000 -0.000 -0.000 0.000 4.274 -0.000 0.000 7.970
0.002 0.002 7.970 -0.001 -0.000 14.870 -0.001 -0.000
0.001 0.002 -0.001 7.970 0.000 -0.001 14.870 0.000
-0.000 -0.000 -0.000 0.000 7.970 -0.000 0.000 14.870
total augmentation occupancy for first ion, spin component: 1
5.585 -2.094 0.011 0.039 0.003 -0.003 -0.011 -0.002
-2.094 0.898 -0.017 -0.037 -0.001 0.004 0.009 0.001
0.011 -0.017 2.986 0.006 0.006 -0.670 0.000 -0.002
0.039 -0.037 0.006 2.913 -0.004 0.001 -0.654 0.001
0.003 -0.001 0.006 -0.004 2.916 -0.002 0.001 -0.648
-0.003 0.004 -0.670 0.001 -0.002 0.159 -0.001 0.001
-0.011 0.009 0.000 -0.654 0.001 -0.001 0.155 -0.000
-0.002 0.001 -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 54.17790 54.17790 54.17790
Ewald 13357.86874-16118.18004 13364.02444 35.83434 70.05437 -85.94376
Hartree 14811.45444-13594.78262 14704.86632 -4.72844 24.04301 -12.80867
E(xc) -534.05825 -535.01380 -533.02958 0.17824 0.11544 -0.14502
Local -29972.45038 27878.35727-29844.88171 -24.84955 -81.04622 85.98245
n-local 696.39336 693.96668 687.67965 0.76307 0.38083 -4.66022
augment -87.15118 -83.32997 -86.43632 -0.46570 -0.62127 1.17158
Kinetic 1676.37554 1700.56679 1649.12438 -6.60811 -12.65890 16.41811
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.6101741 -4.2377867 -4.4749223 0.1238384 0.2672635 0.0144639
in kB 3.9766377 -6.4563289 -6.8176085 0.1886696 0.4071798 0.0220360
external PRESSURE = -3.0990999 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
-----------------------------------------------------------------------------------------------
0.208E+00 0.929E+02 0.313E+01 -.149E+00 -.933E+02 -.339E+01 -.635E-01 0.315E+00 0.272E+00 0.884E-03 0.736E-03 0.370E-03
-.489E+00 0.101E+02 0.594E-01 0.512E+00 -.100E+02 -.159E+00 -.368E-01 -.347E-01 0.105E+00 0.145E-02 0.825E-03 0.108E-03
0.626E+00 0.911E+02 -.337E+01 -.550E+00 -.915E+02 0.354E+01 -.822E-01 0.372E+00 -.177E+00 -.339E-03 0.661E-03 0.394E-03
0.640E+00 0.771E+01 0.182E+01 -.527E+00 -.779E+01 -.137E+01 -.119E+00 0.856E-01 -.463E+00 0.371E-03 0.103E-02 0.764E-03
0.220E+02 -.318E+03 0.345E+02 -.209E+02 0.319E+03 -.326E+02 -.107E+01 -.172E+01 -.194E+01 0.460E-02 0.440E-02 0.674E-03
-.152E+02 -.322E+03 -.401E+02 0.140E+02 0.324E+03 0.380E+02 0.126E+01 -.229E+01 0.213E+01 0.233E-02 0.479E-02 -.193E-02
-.305E+01 -.168E+03 -.907E+01 0.329E+01 0.168E+03 0.811E+01 -.280E+00 0.189E+00 0.941E+00 0.206E-02 0.788E-03 -.549E-03
-.376E+01 -.183E+03 0.137E+02 0.353E+01 0.183E+03 -.117E+02 0.230E+00 0.400E+00 -.195E+01 0.131E-02 0.481E-03 0.241E-03
-.178E+01 -.760E+02 -.124E+01 0.170E+01 0.767E+02 0.922E+00 0.592E-01 -.670E+00 0.332E+00 0.331E-02 -.173E-02 0.422E-03
0.251E+01 0.190E+03 0.504E+02 -.249E+01 -.188E+03 -.520E+02 -.122E-01 -.146E+01 0.167E+01 -.175E-02 0.353E-02 -.113E-02
0.164E+00 -.838E+02 -.255E+01 -.428E+00 0.834E+02 0.207E+01 0.255E+00 0.385E+00 0.461E+00 0.141E-03 -.188E-03 0.155E-03
0.207E+01 0.188E+03 -.507E+02 -.212E+01 -.186E+03 0.524E+02 0.520E-01 -.128E+01 -.168E+01 -.154E-02 0.379E-02 0.801E-04
0.200E+00 0.934E+02 0.268E+01 -.215E+00 -.937E+02 -.296E+01 0.806E-02 0.285E+00 0.270E+00 -.387E-03 0.113E-02 -.769E-03
0.505E+00 0.126E+02 -.116E+01 -.488E+00 -.125E+02 0.770E+00 -.204E-01 -.172E+00 0.402E+00 -.485E-03 -.120E-02 -.225E-03
-.225E+00 0.932E+02 -.285E+01 0.194E+00 -.935E+02 0.314E+01 0.158E-01 0.335E+00 -.304E+00 0.105E-02 -.716E-03 0.253E-02
-.904E+00 0.115E+02 0.522E+00 0.709E+00 -.113E+02 -.368E+00 0.188E+00 -.129E+00 -.172E+00 0.143E-02 -.109E-02 0.695E-03
-.361E+02 -.251E+03 0.143E+02 0.394E+02 0.250E+03 -.142E+02 -.328E+01 0.180E+01 -.963E-01 0.311E-02 0.387E-02 -.625E-03
0.117E+02 -.121E+03 0.499E+02 -.117E+02 0.119E+03 -.505E+02 0.321E-01 0.119E+01 0.619E+00 -.538E-02 -.213E-02 0.113E-02
-.113E+01 -.167E+03 0.638E+01 0.122E+01 0.167E+03 -.571E+01 -.860E-01 -.499E+00 -.658E+00 0.487E-02 -.690E-03 0.215E-02
0.247E+01 -.717E+02 -.102E+01 -.235E+01 0.721E+02 0.838E+00 -.109E+00 -.463E+00 0.199E+00 -.297E-02 -.412E-03 -.758E-03
0.200E+01 0.189E+03 0.503E+02 -.204E+01 -.187E+03 -.519E+02 0.355E-01 -.141E+01 0.161E+01 0.598E-03 0.235E-02 -.674E-03
0.834E-01 -.753E+02 -.142E+01 0.202E+00 0.752E+02 0.122E+01 -.288E+00 0.737E-01 0.190E+00 0.337E-02 -.282E-02 0.161E-02
0.184E+01 0.190E+03 -.504E+02 -.185E+01 -.188E+03 0.520E+02 0.525E-02 -.142E+01 -.158E+01 -.145E-02 0.522E-02 0.340E-03
-.378E+02 -.430E+03 0.450E+01 0.678E+02 0.449E+03 -.133E+02 -.300E+02 -.196E+02 0.880E+01 -.586E-01 0.707E-02 0.427E-01
0.170E+02 -.632E+03 0.117E+02 -.233E+02 0.654E+03 -.422E+02 0.631E+01 -.223E+02 0.304E+02 0.444E-01 -.147E-01 -.265E-01
-.254E+02 0.617E+03 0.507E+02 0.490E+02 -.638E+03 -.572E+02 -.235E+02 0.209E+02 0.646E+01 -.336E-01 0.108E-01 -.398E-02
-.260E+02 0.612E+03 -.503E+02 0.493E+02 -.633E+03 0.564E+02 -.233E+02 0.208E+02 -.610E+01 -.377E-01 0.805E-02 -.277E-02
-.255E+02 0.617E+03 0.510E+02 0.488E+02 -.638E+03 -.576E+02 -.233E+02 0.212E+02 0.667E+01 -.651E-02 0.904E-02 -.108E-01
-.256E+02 0.617E+03 -.506E+02 0.488E+02 -.638E+03 0.571E+02 -.232E+02 0.213E+02 -.656E+01 -.403E-01 0.193E-01 -.357E-02
-.198E+02 -.652E+03 0.771E+02 0.164E+02 0.664E+03 -.117E+03 0.339E+01 -.123E+02 0.401E+02 0.731E-02 0.488E-01 -.524E-01
0.680E+02 -.227E+03 -.351E+02 -.699E+02 0.224E+03 0.369E+02 0.193E+01 0.289E+01 -.175E+01 -.110E-02 0.372E-02 -.148E-02
0.418E+02 0.107E+03 -.308E+02 -.471E+02 -.108E+03 0.355E+02 0.531E+01 0.755E+00 -.466E+01 -.727E-03 0.129E-02 -.184E-02
0.412E+02 0.105E+03 0.302E+02 -.465E+02 -.106E+03 -.349E+02 0.527E+01 0.703E+00 0.463E+01 -.648E-04 0.110E-02 0.199E-02
0.415E+02 0.106E+03 -.313E+02 -.468E+02 -.107E+03 0.360E+02 0.529E+01 0.680E+00 -.471E+01 -.105E-03 0.803E-03 -.108E-02
0.412E+02 0.106E+03 0.312E+02 -.465E+02 -.106E+03 -.359E+02 0.526E+01 0.663E+00 0.470E+01 -.146E-02 0.163E-02 0.294E-03
0.246E+02 -.103E+03 -.778E+02 -.272E+02 0.103E+03 0.857E+02 0.254E+01 -.355E+00 -.780E+01 0.296E-03 -.553E-04 0.252E-02
-.603E+02 -.129E+03 -.477E+02 0.664E+02 0.132E+03 0.526E+02 -.605E+01 -.251E+01 -.498E+01 -.165E-02 0.206E-02 -.418E-02
0.527E+02 -.730E+02 -.563E+02 -.582E+02 0.742E+02 0.618E+02 0.554E+01 -.111E+01 -.561E+01 -.195E-02 0.419E-03 0.240E-03
-----------------------------------------------------------------------------------------------
0.920E+02 -.258E+02 -.597E+02 0.284E-13 0.227E-12 0.142E-13 -.919E+02 0.257E+02 0.597E+02 -.115E+00 0.122E+00 -.559E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.32068 6.25469 1.97475 -0.003175 -0.000427 0.004991
1.32912 8.20197 0.64341 -0.011697 0.020884 0.005656
3.22987 6.27834 3.37658 -0.006031 -0.018724 -0.012487
3.24650 8.23221 4.70377 -0.005341 0.007599 -0.014602
1.22322 14.17924 1.55482 0.018359 0.007403 -0.002368
2.32367 14.25541 4.05287 0.002866 0.014225 0.010628
1.32989 11.99163 0.68753 -0.041109 -0.019101 -0.022255
3.20008 12.13657 4.71037 0.002145 -0.013555 0.018241
1.32172 10.09765 2.04434 -0.019584 -0.012171 0.016395
1.33374 4.26890 0.65841 0.008437 -0.003758 0.008436
3.25782 10.18228 3.35834 -0.008256 0.010546 -0.018051
3.24907 4.28926 4.69837 -0.000107 -0.013520 -0.009334
5.14790 6.24919 1.99185 -0.007063 0.013015 -0.009182
5.15039 8.18554 0.65158 -0.003506 -0.022617 0.009119
7.07112 6.25148 3.37219 -0.014522 0.007936 -0.011127
7.06304 8.18963 4.71410 -0.005404 0.031565 -0.017643
0.02920 14.02791 3.54634 -0.022775 0.050286 0.013222
5.18012 12.09431 0.58487 -0.038876 -0.003056 0.014546
7.11734 12.04703 4.67515 0.010422 -0.023825 0.012631
5.14793 10.14521 1.95081 0.008046 -0.008818 0.013097
5.16693 4.27446 0.65792 -0.000492 -0.012974 0.021594
7.04286 10.11009 3.34824 0.001060 -0.007885 -0.011501
7.08320 4.26823 4.69362 -0.001530 -0.008377 -0.003969
5.34875 13.43980 1.58583 -0.012327 -0.003635 0.046412
6.67363 15.31730 3.90822 0.048924 -0.044925 -0.128823
1.40648 2.96172 1.73150 -0.004617 -0.004066 -0.002104
3.31835 2.99127 3.61451 0.014794 0.014252 0.008830
5.23595 2.96230 1.72552 0.030247 0.001078 -0.027150
7.14678 2.96026 3.62248 0.017341 -0.002641 -0.004556
3.68643 16.02147 1.80221 0.060533 0.031131 0.061636
2.79106 15.16986 2.33731 0.009866 0.002038 -0.001525
0.64329 2.88589 2.38101 0.009067 0.000027 0.000101
2.55433 2.92187 2.96362 0.016669 -0.018482 -0.004752
4.47708 2.89726 2.38032 -0.023308 0.000462 0.018859
6.38896 2.89742 2.96488 -0.000468 -0.013682 0.000260
6.38651 15.33567 4.83903 -0.041641 0.039796 0.094104
4.39382 16.30803 2.41406 -0.004687 -0.004864 -0.023990
4.65190 13.55418 2.26485 0.017742 0.008858 -0.053339
-----------------------------------------------------------------------------------
total drift: -0.010535 -0.021944 -0.003787
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -208.0239704980 eV
energy without entropy= -208.0260091455 energy(sigma->0) = -208.02465005
d Force = 0.3677120E-03[ 0.165E-03, 0.571E-03] d Energy = 0.3705179E-03-0.281E-05
d Force =-0.5867013E+00[-0.586E+00,-0.587E+00] d Ewald =-0.5867018E+00 0.513E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 108( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.2179250E-04 (-0.1680349E-02)
number of electron 143.9999881 magnetization
augmentation part -0.5743838 magnetization
free energy = -0.208023957159E+03 energy without entropy= -0.208025997281E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 108( 2) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.4329788E-04 (-0.5163768E-04)
number of electron 143.9999881 magnetization
augmentation part -0.5744402 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0617
1.0617
free energy = -0.208024000457E+03 energy without entropy= -0.208026040319E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 108( 3) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.6705523E-06 (-0.2791499E-05)
number of electron 143.9999881 magnetization
augmentation part -0.5744402 magnetization
free energy = -0.208024001128E+03 energy without entropy= -0.208026040895E+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 -88.6345 2 -88.6649 3 -88.6429 4 -88.6759 5 -88.3976
6 -88.3985 7 -88.5523 8 -88.6111 9 -88.5463 10 -89.0282
11 -88.6885 12 -89.0256 13 -88.6247 14 -88.6305 15 -88.6347
16 -88.6479 17 -89.1019 18 -89.1276 19 -88.5015 20 -88.5826
21 -89.0298 22 -88.6253 23 -89.0340 24 -76.0441 25 -75.9866
26 -75.8870 27 -75.8593 28 -75.8681 29 -75.8741 30 -76.8920
31 -32.8904 32 -39.2166 33 -39.1731 34 -39.2049 35 -39.1999
36 -40.1208 37 -40.5701 38 -40.1068
E-fermi : 0.5450 XC(G=0): -5.5803 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3821 2.00000
2 -20.6063 2.00000
3 -20.3290 2.00000
4 -20.2428 2.00000
5 -20.0814 2.00000
6 -20.0626 2.00000
7 -19.5712 2.00000
8 -11.2743 2.00000
9 -10.8008 2.00000
10 -10.2900 2.00000
11 -9.7042 2.00000
12 -9.3538 2.00000
13 -9.2519 2.00000
14 -9.2025 2.00000
15 -8.9901 2.00000
16 -8.8372 2.00000
17 -8.7187 2.00000
18 -8.4772 2.00000
19 -8.1829 2.00000
20 -8.0392 2.00000
21 -8.0322 2.00000
22 -7.8342 2.00000
23 -7.5316 2.00000
24 -7.1974 2.00000
25 -7.0472 2.00000
26 -6.7754 2.00000
27 -6.5017 2.00000
28 -6.3071 2.00000
29 -6.2649 2.00000
30 -5.9062 2.00000
31 -5.6640 2.00000
32 -5.6261 2.00000
33 -5.3512 2.00000
34 -5.2489 2.00000
35 -5.0753 2.00000
36 -4.6704 2.00000
37 -4.6356 2.00000
38 -4.4796 2.00000
39 -4.4222 2.00000
40 -4.0327 2.00000
41 -3.9122 2.00000
42 -3.9017 2.00000
43 -3.8393 2.00000
44 -3.7371 2.00000
45 -3.6382 2.00000
46 -3.5737 2.00000
47 -3.4911 2.00000
48 -3.4784 2.00000
49 -3.3937 2.00000
50 -3.1959 2.00000
51 -2.9870 2.00000
52 -2.9741 2.00000
53 -2.8640 2.00000
54 -2.6244 2.00000
55 -2.4805 2.00000
56 -2.4362 2.00000
57 -2.2238 2.00000
58 -2.1227 2.00000
59 -2.0558 2.00000
60 -1.9025 2.00000
61 -1.6490 2.00000
62 -1.5521 2.00000
63 -1.4672 2.00000
64 -1.4036 2.00000
65 -1.2147 2.00000
66 -1.1378 2.00000
67 -0.8569 2.00000
68 -0.5564 2.00000
69 -0.4667 2.00000
70 -0.2926 2.00000
71 0.0216 2.00135
72 0.3773 1.99843
73 1.3897 -0.00000
74 1.4569 -0.00000
75 1.6184 -0.00000
76 1.6506 -0.00000
77 1.8204 -0.00000
78 1.8645 -0.00000
79 1.9830 -0.00000
80 2.0796 -0.00000
81 2.2014 -0.00000
82 2.4344 -0.00000
83 2.6715 -0.00000
84 2.8455 -0.00000
85 3.0101 -0.00000
86 3.2227 -0.00000
87 3.2879 -0.00000
88 3.3624 -0.00000
89 3.3692 -0.00000
90 3.4411 -0.00000
91 3.6119 -0.00000
92 3.6738 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.3818 2.00000
2 -20.4526 2.00000
3 -20.4430 2.00000
4 -20.3288 2.00000
5 -20.2429 2.00000
6 -19.7202 2.00000
7 -19.7045 2.00000
8 -10.9021 2.00000
9 -10.6873 2.00000
10 -10.5092 2.00000
11 -10.0611 2.00000
12 -9.8980 2.00000
13 -9.4658 2.00000
14 -9.3523 2.00000
15 -9.0261 2.00000
16 -8.6620 2.00000
17 -8.4109 2.00000
18 -8.2750 2.00000
19 -8.2607 2.00000
20 -8.0665 2.00000
21 -7.7883 2.00000
22 -7.4309 2.00000
23 -7.3712 2.00000
24 -7.2289 2.00000
25 -7.0960 2.00000
26 -6.7175 2.00000
27 -6.4054 2.00000
28 -6.4024 2.00000
29 -6.3648 2.00000
30 -6.0146 2.00000
31 -5.8102 2.00000
32 -5.5193 2.00000
33 -5.2758 2.00000
34 -5.0782 2.00000
35 -4.7091 2.00000
36 -4.6114 2.00000
37 -4.2834 2.00000
38 -4.2826 2.00000
39 -4.2238 2.00000
40 -4.0894 2.00000
41 -4.0297 2.00000
42 -3.8636 2.00000
43 -3.8024 2.00000
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46 -3.6413 2.00000
47 -3.5411 2.00000
48 -3.4699 2.00000
49 -3.2644 2.00000
50 -3.2483 2.00000
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52 -2.8665 2.00000
53 -2.7834 2.00000
54 -2.7233 2.00000
55 -2.6097 2.00000
56 -2.5800 2.00000
57 -2.3728 2.00000
58 -2.2122 2.00000
59 -2.0433 2.00000
60 -2.0402 2.00000
61 -2.0196 2.00000
62 -1.9027 2.00000
63 -1.7548 2.00000
64 -1.5691 2.00000
65 -1.4155 2.00000
66 -1.2076 2.00000
67 -1.1917 2.00000
68 -1.1186 2.00000
69 -1.0680 2.00000
70 -0.7219 2.00000
71 -0.4927 2.00000
72 -0.3940 2.00000
73 1.4411 -0.00000
74 1.5040 -0.00000
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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
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2 -20.4287 2.00000
3 -20.4190 2.00000
4 -20.3162 2.00000
5 -20.2533 2.00000
6 -19.7478 2.00000
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78 2.7393 -0.00000
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88 3.9214 -0.00000
89 4.0286 -0.00000
90 4.1127 -0.00000
91 4.1393 -0.00000
92 4.2722 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.051 26.583 0.001 0.001 -0.000 0.002 0.001 -0.000
26.583 37.098 0.001 0.001 -0.000 0.002 0.002 -0.000
0.001 0.001 4.275 -0.000 -0.000 7.970 -0.001 -0.000
0.001 0.001 -0.000 4.275 0.000 -0.001 7.970 0.000
-0.000 -0.000 -0.000 0.000 4.274 -0.000 0.000 7.970
0.002 0.002 7.970 -0.001 -0.000 14.870 -0.001 -0.000
0.001 0.002 -0.001 7.970 0.000 -0.001 14.870 0.000
-0.000 -0.000 -0.000 0.000 7.970 -0.000 0.000 14.870
total augmentation occupancy for first ion, spin component: 1
5.586 -2.095 0.011 0.039 0.003 -0.003 -0.011 -0.002
-2.095 0.899 -0.017 -0.037 -0.001 0.004 0.009 0.001
0.011 -0.017 2.987 0.006 0.006 -0.670 0.001 -0.002
0.039 -0.037 0.006 2.913 -0.004 0.001 -0.655 0.001
0.003 -0.001 0.006 -0.004 2.917 -0.002 0.001 -0.648
-0.003 0.004 -0.670 0.001 -0.002 0.159 -0.001 0.001
-0.011 0.009 0.001 -0.655 0.001 -0.001 0.155 -0.000
-0.002 0.001 -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 54.17790 54.17790 54.17790
Ewald 13358.13739-16118.31329 13364.12636 35.69343 70.25314 -85.90917
Hartree 14811.68073-13594.97832 14705.03217 -4.78161 24.08967 -12.80112
E(xc) -534.05772 -535.01431 -533.02972 0.17793 0.11527 -0.14441
Local -29972.96055 27878.69175-29845.15860 -24.67982 -81.25870 85.95092
n-local 696.39598 693.97886 687.67969 0.75826 0.39670 -4.66567
augment -87.15345 -83.33316 -86.43796 -0.46280 -0.62433 1.16991
Kinetic 1676.36306 1700.55507 1649.13061 -6.55462 -12.70207 16.38569
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.5833416 -4.2355229 -4.4795503 0.1507700 0.2696902 -0.0138478
in kB 3.9357580 -6.4528800 -6.8246594 0.2297002 0.4108770 -0.0210974
external PRESSURE = -3.1139271 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
-----------------------------------------------------------------------------------------------
0.203E+00 0.930E+02 0.313E+01 -.143E+00 -.933E+02 -.339E+01 -.620E-01 0.313E+00 0.272E+00 0.170E-03 0.632E-03 0.841E-04
-.495E+00 0.101E+02 0.644E-01 0.520E+00 -.100E+02 -.164E+00 -.364E-01 -.304E-01 0.105E+00 0.359E-03 0.138E-03 0.835E-04
0.637E+00 0.911E+02 -.337E+01 -.561E+00 -.915E+02 0.354E+01 -.834E-01 0.370E+00 -.176E+00 0.395E-04 0.668E-03 0.916E-04
0.646E+00 0.772E+01 0.181E+01 -.532E+00 -.780E+01 -.136E+01 -.119E+00 0.891E-01 -.462E+00 0.278E-03 0.208E-03 0.232E-03
0.219E+02 -.318E+03 0.345E+02 -.209E+02 0.319E+03 -.326E+02 -.106E+01 -.171E+01 -.194E+01 0.150E-02 0.165E-02 -.394E-04
-.152E+02 -.322E+03 -.401E+02 0.139E+02 0.324E+03 0.380E+02 0.125E+01 -.228E+01 0.212E+01 0.986E-03 0.207E-02 -.338E-03
-.305E+01 -.168E+03 -.905E+01 0.329E+01 0.168E+03 0.809E+01 -.285E+00 0.190E+00 0.935E+00 0.565E-03 0.848E-04 -.107E-03
-.377E+01 -.183E+03 0.137E+02 0.354E+01 0.183E+03 -.117E+02 0.234E+00 0.395E+00 -.195E+01 0.620E-03 0.233E-04 0.183E-03
-.181E+01 -.760E+02 -.124E+01 0.173E+01 0.766E+02 0.922E+00 0.608E-01 -.675E+00 0.333E+00 0.858E-03 -.834E-03 0.148E-03
0.253E+01 0.190E+03 0.504E+02 -.251E+01 -.188E+03 -.520E+02 -.115E-01 -.146E+01 0.166E+01 -.716E-03 0.221E-02 -.418E-03
0.173E+00 -.838E+02 -.255E+01 -.437E+00 0.834E+02 0.207E+01 0.254E+00 0.384E+00 0.461E+00 0.274E-03 -.407E-03 0.109E-03
0.209E+01 0.188E+03 -.507E+02 -.214E+01 -.186E+03 0.524E+02 0.497E-01 -.128E+01 -.168E+01 -.449E-03 0.232E-02 0.182E-03
0.210E+00 0.934E+02 0.270E+01 -.224E+00 -.937E+02 -.298E+01 0.674E-02 0.287E+00 0.266E+00 0.168E-04 0.763E-03 -.205E-03
0.517E+00 0.126E+02 -.116E+01 -.500E+00 -.125E+02 0.763E+00 -.215E-01 -.176E+00 0.402E+00 0.444E-04 -.400E-03 -.880E-06
-.232E+00 0.932E+02 -.287E+01 0.201E+00 -.935E+02 0.316E+01 0.174E-01 0.331E+00 -.298E+00 0.240E-03 0.241E-03 0.764E-03
-.912E+00 0.115E+02 0.521E+00 0.718E+00 -.113E+02 -.365E+00 0.187E+00 -.128E+00 -.172E+00 0.344E-03 -.380E-03 0.191E-03
-.361E+02 -.251E+03 0.143E+02 0.394E+02 0.250E+03 -.142E+02 -.329E+01 0.181E+01 -.919E-01 0.107E-02 0.128E-02 -.928E-04
0.117E+02 -.121E+03 0.499E+02 -.118E+02 0.119E+03 -.505E+02 0.227E-01 0.118E+01 0.616E+00 -.149E-02 -.141E-02 0.395E-04
-.115E+01 -.167E+03 0.639E+01 0.124E+01 0.167E+03 -.572E+01 -.737E-01 -.496E+00 -.653E+00 0.143E-02 -.628E-03 0.772E-03
0.251E+01 -.717E+02 -.101E+01 -.239E+01 0.721E+02 0.827E+00 -.116E+00 -.461E+00 0.196E+00 -.569E-03 -.433E-03 -.269E-03
0.199E+01 0.189E+03 0.503E+02 -.203E+01 -.187E+03 -.519E+02 0.349E-01 -.141E+01 0.161E+01 0.282E-03 0.189E-02 -.225E-03
0.584E-01 -.753E+02 -.144E+01 0.229E+00 0.752E+02 0.123E+01 -.282E+00 0.690E-01 0.193E+00 0.883E-03 -.115E-02 0.464E-03
0.186E+01 0.190E+03 -.504E+02 -.186E+01 -.188E+03 0.520E+02 0.519E-02 -.142E+01 -.158E+01 -.535E-03 0.305E-02 0.493E-03
-.378E+02 -.430E+03 0.447E+01 0.679E+02 0.449E+03 -.132E+02 -.300E+02 -.196E+02 0.878E+01 -.178E-01 0.162E-02 0.120E-01
0.171E+02 -.631E+03 0.117E+02 -.234E+02 0.654E+03 -.423E+02 0.635E+01 -.222E+02 0.304E+02 0.143E-01 -.331E-02 -.843E-02
-.254E+02 0.617E+03 0.507E+02 0.490E+02 -.638E+03 -.572E+02 -.235E+02 0.209E+02 0.646E+01 -.109E-01 0.531E-02 -.178E-02
-.260E+02 0.612E+03 -.503E+02 0.493E+02 -.633E+03 0.564E+02 -.233E+02 0.208E+02 -.610E+01 -.122E-01 0.446E-02 -.863E-03
-.255E+02 0.617E+03 0.510E+02 0.488E+02 -.638E+03 -.577E+02 -.233E+02 0.213E+02 0.669E+01 -.192E-02 0.493E-02 -.378E-02
-.256E+02 0.617E+03 -.506E+02 0.488E+02 -.638E+03 0.571E+02 -.232E+02 0.213E+02 -.656E+01 -.125E-01 0.781E-02 -.651E-03
-.198E+02 -.652E+03 0.771E+02 0.165E+02 0.664E+03 -.117E+03 0.337E+01 -.123E+02 0.401E+02 0.385E-02 0.179E-01 -.175E-01
0.681E+02 -.227E+03 -.351E+02 -.700E+02 0.224E+03 0.369E+02 0.193E+01 0.288E+01 -.175E+01 0.279E-03 0.216E-02 -.657E-03
0.418E+02 0.107E+03 -.308E+02 -.471E+02 -.108E+03 0.355E+02 0.531E+01 0.754E+00 -.466E+01 -.256E-03 0.716E-03 -.722E-03
0.412E+02 0.105E+03 0.302E+02 -.464E+02 -.106E+03 -.349E+02 0.526E+01 0.704E+00 0.463E+01 -.113E-03 0.638E-03 0.620E-03
0.415E+02 0.106E+03 -.313E+02 -.468E+02 -.107E+03 0.360E+02 0.530E+01 0.678E+00 -.471E+01 -.117E-03 0.558E-03 -.357E-03
0.412E+02 0.106E+03 0.311E+02 -.465E+02 -.106E+03 -.358E+02 0.525E+01 0.661E+00 0.470E+01 -.808E-03 0.824E-03 -.124E-03
0.245E+02 -.103E+03 -.779E+02 -.271E+02 0.103E+03 0.858E+02 0.254E+01 -.360E+00 -.782E+01 0.275E-04 0.121E-03 0.837E-03
-.603E+02 -.129E+03 -.477E+02 0.663E+02 0.132E+03 0.526E+02 -.605E+01 -.251E+01 -.498E+01 -.657E-03 0.893E-03 -.160E-02
0.527E+02 -.731E+02 -.562E+02 -.582E+02 0.742E+02 0.617E+02 0.554E+01 -.112E+01 -.560E+01 -.109E-02 0.285E-03 0.448E-03
-----------------------------------------------------------------------------------------------
0.920E+02 -.258E+02 -.597E+02 0.284E-13 0.398E-12 0.639E-13 -.920E+02 0.258E+02 0.597E+02 -.338E-01 0.566E-01 -.204E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.32045 6.25477 1.97473 -0.001840 -0.002234 0.004107
1.32881 8.20177 0.64331 -0.010904 0.024497 0.005217
3.22977 6.27835 3.37632 -0.006552 -0.020550 -0.009597
3.24626 8.23195 4.70371 -0.004533 0.010621 -0.014469
1.22306 14.17890 1.55482 0.021660 0.011679 -0.001032
2.32368 14.25519 4.05327 0.003012 0.017120 0.006072
1.32926 11.99152 0.68743 -0.043515 -0.019940 -0.026723
3.19959 12.13631 4.71050 0.005144 -0.017094 0.020821
1.32124 10.09776 2.04426 -0.017664 -0.015312 0.015907
1.33380 4.26885 0.65862 0.010162 -0.002898 0.004118
3.25757 10.18217 3.35814 -0.008631 0.010466 -0.016807
3.24932 4.28929 4.69843 -0.001792 -0.014064 -0.009891
5.14782 6.24925 1.99195 -0.007483 0.014759 -0.012869
5.15025 8.18574 0.65153 -0.003888 -0.026109 0.008056
7.07090 6.25163 3.37185 -0.013056 0.005436 -0.006052
7.06278 8.18969 4.71385 -0.006119 0.031644 -0.017026
0.02934 14.02821 3.54653 -0.030393 0.055370 0.014396
5.18022 12.09436 0.58488 -0.046007 -0.007929 0.009738
7.11636 12.04706 4.67431 0.020702 -0.021769 0.019097
5.14789 10.14519 1.95077 0.003564 -0.007245 0.010936
5.16720 4.27462 0.65815 -0.001742 -0.015782 0.018855
7.04226 10.11022 3.34797 0.006576 -0.011699 -0.009726
7.08332 4.26812 4.69345 0.000029 -0.005124 -0.000771
5.34936 13.43982 1.58541 -0.025379 0.004761 0.062668
6.67309 15.31755 3.90838 0.060748 -0.050209 -0.152754
1.40692 2.96161 1.73158 -0.009767 -0.004221 0.001438
3.31884 2.99124 3.61455 0.010022 0.015067 0.006615
5.23613 2.96226 1.72564 0.035843 0.004147 -0.031747
7.14733 2.96005 3.62250 0.010960 -0.002568 -0.008633
3.68642 16.02091 1.80294 0.083549 0.049386 0.056836
2.79132 15.16952 2.33725 -0.011826 -0.016595 0.010795
0.64365 2.88598 2.38126 0.012529 -0.000604 -0.002124
2.55476 2.92171 2.96352 0.020906 -0.017742 -0.001377
4.47755 2.89757 2.38059 -0.028224 -0.000778 0.022695
6.38935 2.89742 2.96487 0.002464 -0.014700 0.001826
6.38717 15.33653 4.83913 -0.047932 0.040299 0.114528
4.39379 16.30725 2.41514 -0.009555 -0.006559 -0.029403
4.65184 13.55515 2.26404 0.028930 0.006474 -0.063721
-----------------------------------------------------------------------------------
total drift: -0.011648 -0.019961 0.000227
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -208.0240011278 eV
energy without entropy= -208.0260408948 energy(sigma->0) = -208.02468105
d Force = 0.2640241E-04[-0.138E-04, 0.666E-04] d Energy = 0.3062979E-04-0.423E-05
d Force =-0.2373239E+00[-0.237E+00,-0.237E+00] d Ewald =-0.2373238E+00-0.129E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 109( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.3015244E-03 (-0.3986563E-01)
number of electron 143.9999884 magnetization
augmentation part -0.5749329 magnetization
free energy = -0.208023698933E+03 energy without entropy= -0.208025743352E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 109( 2) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.1331089E-02 (-0.1520051E-02)
number of electron 143.9999884 magnetization
augmentation part -0.5747608 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8919
0.8919
free energy = -0.208025030022E+03 energy without entropy= -0.208027073611E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 109( 3) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) : 0.3217274E-04 (-0.4900158E-04)
number of electron 143.9999884 magnetization
augmentation part -0.5739912 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2287
1.2287 1.2287
free energy = -0.208024997849E+03 energy without entropy= -0.208027041400E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 109( 4) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) : 0.6802497E-05 (-0.1537592E-04)
number of electron 143.9999884 magnetization
augmentation part -0.5747010 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3288
2.1304 0.9279 0.9279
free energy = -0.208024991047E+03 energy without entropy= -0.208027034596E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 109( 5) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.9098068E-05 (-0.6981111E-05)
number of electron 143.9999884 magnetization
augmentation part -0.5747010 magnetization
free energy = -0.208025000145E+03 energy without entropy= -0.208027043401E+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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31 -32.8921 32 -39.2125 33 -39.1670 34 -39.1921 35 -39.1955
36 -40.0737 37 -40.6058 38 -40.1252
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.051 26.583 0.001 0.001 -0.000 0.002 0.001 -0.000
26.583 37.097 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 54.17790 54.17790 54.17790
Ewald 13359.61358-16118.15884 13363.19123 34.50521 71.54658 -84.91558
Hartree 14812.65113-13595.49315 14705.29996 -5.08345 24.42496 -12.52737
E(xc) -534.05429 -535.01443 -533.02869 0.17702 0.11694 -0.14178
Local -29975.34145 27879.13479-29844.75486 -23.35799 -82.61761 84.91535
n-local 696.42527 694.02410 687.70705 0.68760 0.44891 -4.66928
augment -87.16572 -83.34443 -86.43459 -0.44820 -0.64019 1.15730
Kinetic 1676.25030 1700.47313 1649.18200 -6.31330 -12.95286 16.19668
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.5567297 -4.2009157 -4.6600095 0.1668943 0.3267308 0.0153225
in kB 3.8952144 -6.4001555 -7.0995915 0.2542659 0.4977790 0.0233441
external PRESSURE = -3.2015109 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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0.240E+02 -.103E+03 -.775E+02 -.264E+02 0.104E+03 0.851E+02 0.246E+01 -.393E+00 -.770E+01 0.914E-03 0.785E-03 -.382E-02
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0.530E+02 -.735E+02 -.560E+02 -.586E+02 0.746E+02 0.615E+02 0.559E+01 -.116E+01 -.559E+01 0.138E-02 0.505E-03 -.814E-03
-----------------------------------------------------------------------------------------------
0.918E+02 -.261E+02 -.596E+02 0.711E-13 0.441E-12 -.142E-13 -.919E+02 0.260E+02 0.596E+02 0.397E-01 0.169E-01 0.120E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.31937 6.25509 1.97475 0.000495 -0.007644 -0.002681
1.32713 8.20139 0.64299 -0.007754 0.031511 -0.000630
3.22915 6.27799 3.37494 -0.006636 -0.021839 0.006177
3.24510 8.23102 4.70309 -0.005068 0.019259 -0.011526
1.22281 14.17765 1.55479 0.030513 0.022263 0.004900
2.32381 14.25457 4.05520 -0.001403 0.021510 -0.006017
1.32544 11.99062 0.68639 -0.048705 -0.019260 -0.036999
3.19748 12.13480 4.71155 0.005799 -0.015686 0.022651
1.31873 10.09794 2.04425 -0.009802 -0.019898 0.011247
1.33429 4.26855 0.65965 0.013306 0.002207 -0.017978
3.25627 10.18189 3.35688 -0.007847 0.007664 -0.008836
3.25043 4.28916 4.69851 -0.002867 -0.002792 0.002502
5.14729 6.24984 1.99213 -0.010065 0.014540 -0.023210
5.14957 8.18606 0.65151 -0.005975 -0.030031 -0.003400
7.06965 6.25240 3.37015 -0.005408 -0.007296 0.016885
7.06147 8.19066 4.71234 -0.006182 0.021817 -0.005642
0.02929 14.03075 3.54767 -0.003355 0.003597 0.000507
5.17968 12.09444 0.58511 -0.055670 -0.014519 0.002298
7.11241 12.04673 4.67097 0.040342 -0.001097 0.034542
5.14782 10.14491 1.95085 -0.018781 -0.001440 -0.002467
5.16841 4.27497 0.65957 -0.004014 -0.010560 -0.009968
7.03972 10.11057 3.34655 0.023076 -0.018559 -0.000041
7.08387 4.26752 4.69269 0.006787 0.011577 0.013723
5.35161 13.44002 1.58487 0.011897 -0.000326 0.020873
6.67196 15.31759 3.90581 -0.026314 -0.001550 0.061337
1.40871 2.96105 1.73199 -0.014874 -0.005107 0.008713
3.32130 2.99145 3.61490 -0.006993 0.001073 -0.018006
5.23773 2.96221 1.72551 0.006279 -0.004503 0.007204
7.15006 2.95905 3.62242 -0.014163 -0.001826 -0.023423
3.68823 16.01944 1.80745 0.030180 0.039250 -0.037147
2.79224 15.16762 2.33719 -0.048297 -0.043999 0.038190
0.64557 2.88635 2.38233 0.016785 -0.004412 -0.003205
2.55715 2.92061 2.96301 0.035664 -0.013994 0.014262
4.47907 2.89900 2.38229 -0.001804 -0.002720 0.002057
6.39115 2.89710 2.96485 0.019734 -0.018929 0.011295
6.38907 15.34128 4.84205 0.012714 0.033087 -0.083288
4.39346 16.30357 2.41942 0.066626 0.026155 0.036826
4.65220 13.55967 2.25897 -0.008224 0.012478 -0.021726
-----------------------------------------------------------------------------------
total drift: -0.027869 -0.007911 -0.013510
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -208.0250001448 eV
energy without entropy= -208.0270434010 energy(sigma->0) = -208.02568123
d Force = 0.9529456E-03[-0.992E-04, 0.201E-02] d Energy = 0.9990170E-03-0.461E-04
d Force =-0.6955142E+00[-0.693E+00,-0.698E+00] d Ewald =-0.6955106E+00-0.353E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000999 1 .order -0.000953 -0.002005 0.000099
(g-gl).g = 0.514E-02 g.g = 0.460E-02 gl.gl = 0.545E-02
g(Force) = 0.460E-02 g(Stress)= 0.000E+00 ortho =-0.148E-03
gamma = 0.94225
trial = 0.44917
opt step = 0.43036 (harmonic = 0.42799) maximal distance =0.00454691
next E = -208.025002 (d E = -0.00100)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 110( 1) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.6467326E-05 (-0.6963396E-04)
number of electron 143.9999884 magnetization
augmentation part -0.5745219 magnetization
free energy = -0.208024997514E+03 energy without entropy= -0.208027040602E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 110( 2) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3086150E-05 (-0.3378049E-05)
number of electron 143.9999884 magnetization
augmentation part -0.5745219 magnetization
free energy = -0.208025000600E+03 energy without entropy= -0.208027043718E+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 -88.6320 2 -88.6630 3 -88.6408 4 -88.6735 5 -88.3965
6 -88.3964 7 -88.5496 8 -88.6085 9 -88.5445 10 -89.0254
11 -88.6872 12 -89.0229 13 -88.6223 14 -88.6287 15 -88.6328
16 -88.6460 17 -89.1002 18 -89.1260 19 -88.4984 20 -88.5798
21 -89.0264 22 -88.6221 23 -89.0326 24 -76.0444 25 -75.9959
26 -75.8857 27 -75.8604 28 -75.8672 29 -75.8748 30 -76.8993
31 -32.8915 32 -39.2125 33 -39.1675 34 -39.1925 35 -39.1960
36 -40.0775 37 -40.6037 38 -40.1247
E-fermi : 0.5462 XC(G=0): -5.5824 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.4027 2.00000
2 -20.6052 2.00000
3 -20.3334 2.00000
4 -20.2377 2.00000
5 -20.0788 2.00000
6 -20.0624 2.00000
7 -19.5695 2.00000
8 -11.2724 2.00000
9 -10.7972 2.00000
10 -10.2878 2.00000
11 -9.7077 2.00000
12 -9.3640 2.00000
13 -9.2492 2.00000
14 -9.2016 2.00000
15 -8.9892 2.00000
16 -8.8349 2.00000
17 -8.7158 2.00000
18 -8.4742 2.00000
19 -8.1819 2.00000
20 -8.0346 2.00000
21 -8.0285 2.00000
22 -7.8343 2.00000
23 -7.5298 2.00000
24 -7.1941 2.00000
25 -7.0456 2.00000
26 -6.7737 2.00000
27 -6.4986 2.00000
28 -6.3051 2.00000
29 -6.2635 2.00000
30 -5.9063 2.00000
31 -5.6647 2.00000
32 -5.6276 2.00000
33 -5.3510 2.00000
34 -5.2493 2.00000
35 -5.0778 2.00000
36 -4.6702 2.00000
37 -4.6425 2.00000
38 -4.4796 2.00000
39 -4.4240 2.00000
40 -4.0353 2.00000
41 -3.9108 2.00000
42 -3.9013 2.00000
43 -3.8410 2.00000
44 -3.7410 2.00000
45 -3.6393 2.00000
46 -3.5735 2.00000
47 -3.4910 2.00000
48 -3.4766 2.00000
49 -3.3932 2.00000
50 -3.1945 2.00000
51 -2.9851 2.00000
52 -2.9732 2.00000
53 -2.8638 2.00000
54 -2.6250 2.00000
55 -2.4780 2.00000
56 -2.4354 2.00000
57 -2.2215 2.00000
58 -2.1209 2.00000
59 -2.0552 2.00000
60 -1.9005 2.00000
61 -1.6472 2.00000
62 -1.5491 2.00000
63 -1.4660 2.00000
64 -1.4023 2.00000
65 -1.2111 2.00000
66 -1.1368 2.00000
67 -0.8522 2.00000
68 -0.5540 2.00000
69 -0.4621 2.00000
70 -0.2893 2.00000
71 0.0242 2.00140
72 0.3786 1.99838
73 1.3905 -0.00000
74 1.4607 -0.00000
75 1.6205 -0.00000
76 1.6533 -0.00000
77 1.8214 -0.00000
78 1.8654 -0.00000
79 1.9857 -0.00000
80 2.0810 -0.00000
81 2.2026 -0.00000
82 2.4367 -0.00000
83 2.6755 -0.00000
84 2.8486 -0.00000
85 3.0130 -0.00000
86 3.2241 -0.00000
87 3.2902 -0.00000
88 3.3644 -0.00000
89 3.3724 -0.00000
90 3.4406 -0.00000
91 3.6130 -0.00000
92 3.6757 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.4025 2.00000
2 -20.4521 2.00000
3 -20.4411 2.00000
4 -20.3331 2.00000
5 -20.2377 2.00000
6 -19.7188 2.00000
7 -19.7026 2.00000
8 -10.8985 2.00000
9 -10.6864 2.00000
10 -10.5058 2.00000
11 -10.0599 2.00000
12 -9.8967 2.00000
13 -9.4779 2.00000
14 -9.3515 2.00000
15 -9.0245 2.00000
16 -8.6640 2.00000
17 -8.4082 2.00000
18 -8.2713 2.00000
19 -8.2546 2.00000
20 -8.0640 2.00000
21 -7.7865 2.00000
22 -7.4292 2.00000
23 -7.3702 2.00000
24 -7.2263 2.00000
25 -7.0938 2.00000
26 -6.7161 2.00000
27 -6.4039 2.00000
28 -6.3989 2.00000
29 -6.3634 2.00000
30 -6.0149 2.00000
31 -5.8102 2.00000
32 -5.5219 2.00000
33 -5.2784 2.00000
34 -5.0789 2.00000
35 -4.7106 2.00000
36 -4.6197 2.00000
37 -4.2833 2.00000
38 -4.2828 2.00000
39 -4.2218 2.00000
40 -4.0898 2.00000
41 -4.0317 2.00000
42 -3.8633 2.00000
43 -3.8017 2.00000
44 -3.7599 2.00000
45 -3.6725 2.00000
46 -3.6437 2.00000
47 -3.5427 2.00000
48 -3.4718 2.00000
49 -3.2633 2.00000
50 -3.2470 2.00000
51 -2.9817 2.00000
52 -2.8646 2.00000
53 -2.7815 2.00000
54 -2.7223 2.00000
55 -2.6096 2.00000
56 -2.5792 2.00000
57 -2.3729 2.00000
58 -2.2103 2.00000
59 -2.0402 2.00000
60 -2.0377 2.00000
61 -2.0178 2.00000
62 -1.8997 2.00000
63 -1.7540 2.00000
64 -1.5670 2.00000
65 -1.4126 2.00000
66 -1.2063 2.00000
67 -1.1883 2.00000
68 -1.1165 2.00000
69 -1.0656 2.00000
70 -0.7197 2.00000
71 -0.4876 2.00000
72 -0.3917 2.00000
73 1.4428 -0.00000
74 1.5078 -0.00000
75 1.6897 -0.00000
76 1.8216 -0.00000
77 2.1092 -0.00000
78 2.2687 -0.00000
79 2.3974 -0.00000
80 2.8193 -0.00000
81 2.9420 -0.00000
82 3.0261 -0.00000
83 3.2533 -0.00000
84 3.3347 -0.00000
85 3.4663 -0.00000
86 3.5145 -0.00000
87 3.6682 -0.00000
88 3.6888 -0.00000
89 3.8494 -0.00000
90 3.8755 -0.00000
91 3.9574 -0.00000
92 4.2633 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.4023 2.00000
2 -20.5740 2.00000
3 -20.3223 2.00000
4 -20.2468 2.00000
5 -20.0768 2.00000
6 -20.0605 2.00000
7 -19.6124 2.00000
8 -10.8164 2.00000
9 -10.4218 2.00000
10 -10.0104 2.00000
11 -9.6793 2.00000
12 -9.4039 2.00000
13 -9.3110 2.00000
14 -9.2124 2.00000
15 -9.1390 2.00000
16 -9.1234 2.00000
17 -8.9220 2.00000
18 -8.8011 2.00000
19 -8.4848 2.00000
20 -8.2615 2.00000
21 -8.2313 2.00000
22 -7.9132 2.00000
23 -7.6365 2.00000
24 -7.2287 2.00000
25 -7.1060 2.00000
26 -6.9390 2.00000
27 -6.4894 2.00000
28 -6.3473 2.00000
29 -6.1176 2.00000
30 -5.7845 2.00000
31 -5.7513 2.00000
32 -5.7260 2.00000
33 -5.6478 2.00000
34 -5.4023 2.00000
35 -4.9831 2.00000
36 -4.8914 2.00000
37 -4.6976 2.00000
38 -4.5800 2.00000
39 -4.4527 2.00000
40 -4.4435 2.00000
41 -4.3988 2.00000
42 -4.1497 2.00000
43 -3.9474 2.00000
44 -3.7367 2.00000
45 -3.6907 2.00000
46 -3.5503 2.00000
47 -3.4200 2.00000
48 -3.3818 2.00000
49 -3.3038 2.00000
50 -3.0850 2.00000
51 -2.7700 2.00000
52 -2.6809 2.00000
53 -2.6285 2.00000
54 -2.4764 2.00000
55 -2.2835 2.00000
56 -2.0590 2.00000
57 -1.8839 2.00000
58 -1.7582 2.00000
59 -1.6505 2.00000
60 -1.6067 2.00000
61 -1.5549 2.00000
62 -1.2850 2.00000
63 -1.2088 2.00000
64 -1.0903 2.00000
65 -0.9467 2.00000
66 -0.7762 2.00000
67 -0.6892 2.00000
68 -0.6300 2.00000
69 -0.5872 2.00000
70 -0.3668 2.00000
71 -0.2146 2.00000
72 -0.1147 2.00003
73 1.5577 -0.00000
74 1.6191 -0.00000
75 2.0943 -0.00000
76 2.2071 -0.00000
77 2.3227 -0.00000
78 2.3968 -0.00000
79 2.4553 -0.00000
80 2.5066 -0.00000
81 2.6091 -0.00000
82 2.7388 -0.00000
83 2.7896 -0.00000
84 3.0091 -0.00000
85 3.2249 -0.00000
86 3.3298 -0.00000
87 3.4142 -0.00000
88 3.4852 -0.00000
89 3.5607 -0.00000
90 3.8147 -0.00000
91 3.9122 -0.00000
92 3.9540 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.4020 2.00000
2 -20.4282 2.00000
3 -20.4171 2.00000
4 -20.3219 2.00000
5 -20.2467 2.00000
6 -19.7464 2.00000
7 -19.7302 2.00000
8 -10.4840 2.00000
9 -10.2606 2.00000
10 -10.1367 2.00000
11 -9.7809 2.00000
12 -9.7075 2.00000
13 -9.4403 2.00000
14 -9.3425 2.00000
15 -9.1379 2.00000
16 -8.9650 2.00000
17 -8.9259 2.00000
18 -8.9038 2.00000
19 -8.8373 2.00000
20 -8.3418 2.00000
21 -8.3275 2.00000
22 -8.1404 2.00000
23 -7.6476 2.00000
24 -7.1494 2.00000
25 -7.1325 2.00000
26 -6.6188 2.00000
27 -6.3348 2.00000
28 -5.9416 2.00000
29 -5.7233 2.00000
30 -5.6347 2.00000
31 -5.4837 2.00000
32 -5.3536 2.00000
33 -5.3243 2.00000
34 -5.1203 2.00000
35 -4.9209 2.00000
36 -4.7472 2.00000
37 -4.6040 2.00000
38 -4.5018 2.00000
39 -4.3318 2.00000
40 -4.2656 2.00000
41 -4.0658 2.00000
42 -4.0446 2.00000
43 -4.0059 2.00000
44 -3.9625 2.00000
45 -3.7930 2.00000
46 -3.7073 2.00000
47 -3.4389 2.00000
48 -3.3230 2.00000
49 -3.2959 2.00000
50 -3.1558 2.00000
51 -3.1058 2.00000
52 -3.0203 2.00000
53 -2.8858 2.00000
54 -2.7242 2.00000
55 -2.6805 2.00000
56 -2.5248 2.00000
57 -2.3319 2.00000
58 -2.1451 2.00000
59 -2.0620 2.00000
60 -1.9338 2.00000
61 -1.7352 2.00000
62 -1.5087 2.00000
63 -1.4601 2.00000
64 -1.3848 2.00000
65 -1.2492 2.00000
66 -1.0371 2.00000
67 -0.9542 2.00000
68 -0.8545 2.00000
69 -0.6150 2.00000
70 -0.4990 2.00000
71 -0.3629 2.00000
72 -0.0826 2.00008
73 1.7461 -0.00000
74 2.0868 -0.00000
75 2.4500 -0.00000
76 2.5267 -0.00000
77 2.5714 -0.00000
78 2.7408 -0.00000
79 2.7779 -0.00000
80 2.9118 -0.00000
81 3.0360 -0.00000
82 3.1116 -0.00000
83 3.3222 -0.00000
84 3.4603 -0.00000
85 3.5511 -0.00000
86 3.6194 -0.00000
87 3.7954 -0.00000
88 3.9247 -0.00000
89 4.0305 -0.00000
90 4.1148 -0.00000
91 4.1412 -0.00000
92 4.2728 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.051 26.583 0.001 0.001 -0.000 0.002 0.001 -0.000
26.583 37.097 0.001 0.001 -0.000 0.002 0.002 -0.000
0.001 0.001 4.275 -0.000 -0.000 7.970 -0.001 -0.000
0.001 0.001 -0.000 4.275 0.000 -0.001 7.970 0.000
-0.000 -0.000 -0.000 0.000 4.274 -0.000 0.000 7.970
0.002 0.002 7.970 -0.001 -0.000 14.870 -0.001 -0.000
0.001 0.002 -0.001 7.970 0.000 -0.001 14.870 0.000
-0.000 -0.000 -0.000 0.000 7.970 -0.000 0.000 14.870
total augmentation occupancy for first ion, spin component: 1
5.591 -2.097 0.011 0.039 0.003 -0.003 -0.011 -0.002
-2.097 0.900 -0.017 -0.038 -0.001 0.004 0.009 0.001
0.011 -0.017 2.988 0.005 0.005 -0.671 0.001 -0.002
0.039 -0.038 0.005 2.914 -0.005 0.001 -0.655 0.002
0.003 -0.001 0.005 -0.005 2.920 -0.002 0.002 -0.649
-0.003 0.004 -0.671 0.001 -0.002 0.159 -0.001 0.001
-0.011 0.009 0.001 -0.655 0.002 -0.001 0.155 -0.000
-0.002 0.001 -0.002 0.002 -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 54.17790 54.17790 54.17790
Ewald 13359.55166-16118.16540 13363.23068 34.55494 71.49258 -84.95743
Hartree 14812.60860-13595.42531 14705.28352 -5.07425 24.41569 -12.53650
E(xc) -534.05258 -535.01276 -533.02700 0.17717 0.11679 -0.14204
Local -29975.21663 27879.08785-29844.74809 -23.40346 -82.57114 84.95679
n-local 696.40880 694.00637 687.68764 0.69146 0.44543 -4.66927
augment -87.15938 -83.33798 -86.42935 -0.44865 -0.63952 1.15809
Kinetic 1676.27847 1700.49926 1649.20044 -6.32154 -12.94406 16.20639
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.5968381 -4.1700735 -4.6242544 0.1756789 0.3157639 0.0160315
in kB 3.9563202 -6.3531670 -7.0451180 0.2676493 0.4810708 0.0244242
external PRESSURE = -3.1473216 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
-----------------------------------------------------------------------------------------------
0.181E+00 0.930E+02 0.314E+01 -.125E+00 -.933E+02 -.341E+01 -.561E-01 0.309E+00 0.268E+00 -.261E-03 0.371E-03 -.200E-04
-.544E+00 0.101E+02 0.102E+00 0.570E+00 -.101E+02 -.202E+00 -.344E-01 -.213E-01 0.995E-01 -.443E-03 -.141E-03 0.954E-04
0.685E+00 0.911E+02 -.340E+01 -.607E+00 -.915E+02 0.358E+01 -.856E-01 0.366E+00 -.167E+00 0.140E-03 0.428E-03 -.199E-03
0.667E+00 0.775E+01 0.177E+01 -.555E+00 -.783E+01 -.133E+01 -.118E+00 0.987E-01 -.455E+00 0.114E-04 -.290E-03 -.220E-03
0.218E+02 -.318E+03 0.344E+02 -.207E+02 0.319E+03 -.325E+02 -.104E+01 -.169E+01 -.193E+01 -.184E-03 0.358E-03 -.366E-03
-.152E+02 -.322E+03 -.400E+02 0.139E+02 0.324E+03 0.379E+02 0.124E+01 -.227E+01 0.212E+01 0.654E-04 0.499E-03 0.391E-03
-.305E+01 -.168E+03 -.898E+01 0.331E+01 0.168E+03 0.803E+01 -.303E+00 0.198E+00 0.916E+00 -.418E-03 -.297E-03 -.341E-04
-.378E+01 -.183E+03 0.136E+02 0.354E+01 0.183E+03 -.116E+02 0.243E+00 0.391E+00 -.194E+01 -.177E-03 -.349E-04 0.103E-03
-.194E+01 -.760E+02 -.124E+01 0.185E+01 0.766E+02 0.919E+00 0.748E-01 -.684E+00 0.337E+00 -.999E-03 -.613E-04 -.773E-04
0.258E+01 0.190E+03 0.504E+02 -.256E+01 -.188E+03 -.521E+02 -.125E-01 -.146E+01 0.164E+01 0.154E-03 0.994E-03 0.937E-04
0.208E+00 -.838E+02 -.252E+01 -.469E+00 0.834E+02 0.205E+01 0.252E+00 0.382E+00 0.457E+00 0.158E-03 -.293E-03 0.511E-04
0.218E+01 0.188E+03 -.508E+02 -.223E+01 -.186E+03 0.524E+02 0.434E-01 -.127E+01 -.167E+01 0.372E-03 0.101E-02 0.299E-03
0.262E+00 0.934E+02 0.275E+01 -.269E+00 -.937E+02 -.302E+01 -.385E-02 0.288E+00 0.252E+00 0.221E-03 0.401E-03 0.157E-03
0.581E+00 0.127E+02 -.110E+01 -.561E+00 -.125E+02 0.706E+00 -.266E-01 -.181E+00 0.392E+00 0.305E-03 0.931E-04 0.238E-03
-.265E+00 0.933E+02 -.299E+01 0.232E+00 -.936E+02 0.327E+01 0.272E-01 0.311E+00 -.263E+00 -.302E-03 0.833E-03 -.692E-03
-.948E+00 0.115E+02 0.491E+00 0.753E+00 -.113E+02 -.333E+00 0.188E+00 -.137E+00 -.164E+00 -.356E-03 0.341E-03 -.319E-03
-.365E+02 -.251E+03 0.141E+02 0.398E+02 0.250E+03 -.140E+02 -.325E+01 0.174E+01 -.102E+00 0.556E-03 -.970E-03 -.319E-03
0.120E+02 -.121E+03 0.499E+02 -.121E+02 0.119E+03 -.505E+02 0.642E-02 0.118E+01 0.625E+00 0.868E-03 -.215E-03 -.266E-03
-.122E+01 -.167E+03 0.644E+01 0.130E+01 0.167E+03 -.576E+01 -.466E-01 -.475E+00 -.642E+00 -.784E-03 -.474E-03 -.237E-03
0.269E+01 -.717E+02 -.947E+00 -.256E+01 0.721E+02 0.766E+00 -.151E+00 -.454E+00 0.179E+00 0.942E-03 -.261E-03 0.228E-03
0.199E+01 0.189E+03 0.504E+02 -.202E+01 -.187E+03 -.520E+02 0.317E-01 -.140E+01 0.158E+01 0.131E-03 0.856E-03 0.212E-03
-.358E-01 -.753E+02 -.151E+01 0.317E+00 0.752E+02 0.130E+01 -.258E+00 0.583E-01 0.210E+00 -.737E-03 0.767E-04 -.371E-03
0.194E+01 0.189E+03 -.504E+02 -.193E+01 -.188E+03 0.520E+02 0.517E-02 -.140E+01 -.158E+01 0.129E-03 0.114E-02 0.718E-03
-.380E+02 -.429E+03 0.453E+01 0.683E+02 0.449E+03 -.132E+02 -.302E+02 -.194E+02 0.869E+01 0.757E-02 0.181E-03 -.225E-02
0.174E+02 -.631E+03 0.113E+02 -.241E+02 0.654E+03 -.416E+02 0.664E+01 -.221E+02 0.304E+02 -.181E-03 -.181E-02 -.122E-01
-.255E+02 0.617E+03 0.508E+02 0.490E+02 -.638E+03 -.572E+02 -.235E+02 0.209E+02 0.648E+01 0.564E-02 0.465E-03 0.396E-03
-.259E+02 0.612E+03 -.503E+02 0.492E+02 -.633E+03 0.564E+02 -.233E+02 0.208E+02 -.612E+01 0.910E-02 0.318E-02 0.265E-02
-.254E+02 0.617E+03 0.510E+02 0.487E+02 -.639E+03 -.576E+02 -.233E+02 0.213E+02 0.670E+01 0.634E-02 0.260E-02 -.263E-02
-.256E+02 0.617E+03 -.506E+02 0.488E+02 -.638E+03 0.571E+02 -.232E+02 0.214E+02 -.656E+01 0.918E-02 -.832E-03 0.692E-03
-.197E+02 -.652E+03 0.771E+02 0.164E+02 0.665E+03 -.117E+03 0.335E+01 -.124E+02 0.400E+02 0.103E-01 -.102E-02 0.139E-01
0.684E+02 -.227E+03 -.348E+02 -.704E+02 0.224E+03 0.366E+02 0.193E+01 0.288E+01 -.173E+01 0.204E-02 0.146E-02 -.307E-03
0.417E+02 0.107E+03 -.308E+02 -.470E+02 -.108E+03 0.354E+02 0.530E+01 0.747E+00 -.466E+01 0.118E-03 0.192E-03 0.102E-03
0.411E+02 0.106E+03 0.302E+02 -.463E+02 -.106E+03 -.348E+02 0.525E+01 0.711E+00 0.462E+01 -.264E-03 0.256E-03 -.480E-03
0.413E+02 0.106E+03 -.312E+02 -.466E+02 -.107E+03 0.359E+02 0.527E+01 0.665E+00 -.470E+01 0.521E-04 0.316E-03 0.120E-03
0.412E+02 0.106E+03 0.311E+02 -.464E+02 -.106E+03 -.358E+02 0.525E+01 0.655E+00 0.469E+01 -.366E-03 0.139E-03 -.649E-03
0.240E+02 -.103E+03 -.775E+02 -.265E+02 0.104E+03 0.851E+02 0.246E+01 -.392E+00 -.771E+01 -.734E-03 0.171E-03 0.197E-02
-.604E+02 -.129E+03 -.479E+02 0.666E+02 0.132E+03 0.530E+02 -.610E+01 -.252E+01 -.503E+01 -.101E-02 -.434E-03 -.733E-03
0.530E+02 -.734E+02 -.560E+02 -.586E+02 0.746E+02 0.615E+02 0.559E+01 -.116E+01 -.559E+01 0.162E-03 0.279E-03 -.805E-05
-----------------------------------------------------------------------------------------------
0.918E+02 -.261E+02 -.596E+02 0.568E-13 -.568E-12 -.568E-13 -.919E+02 0.260E+02 0.596E+02 0.474E-01 0.953E-02 0.235E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.31941 6.25508 1.97475 -0.000058 -0.007237 -0.002594
1.32720 8.20140 0.64300 -0.008416 0.031316 -0.000577
3.22918 6.27801 3.37500 -0.006965 -0.021638 0.005157
3.24515 8.23106 4.70311 -0.005594 0.018960 -0.011929
1.22282 14.17770 1.55479 0.029802 0.021960 0.004288
2.32380 14.25460 4.05512 -0.001687 0.021480 -0.005387
1.32560 11.99065 0.68643 -0.049342 -0.019242 -0.036843
3.19757 12.13486 4.71150 0.004943 -0.015737 0.022444
1.31884 10.09793 2.04425 -0.010838 -0.019536 0.011349
1.33427 4.26856 0.65961 0.012958 0.001960 -0.017121
3.25633 10.18190 3.35693 -0.008357 0.007852 -0.009517
3.25038 4.28916 4.69851 -0.002853 -0.003457 0.001547
5.14731 6.24981 1.99212 -0.010364 0.014752 -0.022959
5.14960 8.18605 0.65151 -0.006279 -0.029760 -0.003113
7.06970 6.25237 3.37022 -0.005637 -0.006109 0.016919
7.06152 8.19062 4.71241 -0.006676 0.022421 -0.006370
0.02929 14.03064 3.54762 -0.005121 0.006445 0.000831
5.17970 12.09443 0.58510 -0.055456 -0.013791 0.002634
7.11257 12.04674 4.67111 0.038791 -0.001963 0.033558
5.14783 10.14492 1.95085 -0.018208 -0.001610 -0.002039
5.16836 4.27495 0.65951 -0.004141 -0.010711 -0.008839
7.03983 10.11056 3.34661 0.022424 -0.018374 0.000571
7.08385 4.26754 4.69272 0.006324 0.010685 0.012741
5.35152 13.44001 1.58489 0.009625 -0.001097 0.022886
6.67201 15.31759 3.90592 -0.024051 -0.005681 0.054358
1.40863 2.96108 1.73197 -0.013396 -0.005070 0.009261
3.32120 2.99144 3.61489 -0.004549 0.002769 -0.017405
5.23766 2.96221 1.72551 0.009620 -0.004147 0.005354
7.14994 2.95909 3.62242 -0.012012 -0.001517 -0.023941
3.68816 16.01950 1.80726 0.033905 0.037664 -0.028856
2.79220 15.16770 2.33719 -0.047584 -0.043595 0.037818
0.64549 2.88633 2.38229 0.016866 -0.004190 -0.003651
2.55705 2.92066 2.96303 0.035510 -0.014008 0.013749
4.47900 2.89894 2.38222 -0.003046 -0.002492 0.002740
6.39107 2.89711 2.96485 0.019612 -0.018738 0.011112
6.38899 15.34108 4.84193 0.010920 0.033757 -0.079548
4.39347 16.30372 2.41924 0.065028 0.025368 0.036378
4.65219 13.55948 2.25919 -0.005698 0.012306 -0.025007
-----------------------------------------------------------------------------------
total drift: -0.013319 -0.013230 -0.005540
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -208.0250006003 eV
energy without entropy= -208.0270437184 energy(sigma->0) = -208.02568164
d Force = 0.1142097E-05[-0.187E-05, 0.415E-05] d Energy = 0.4554076E-06 0.687E-06
d Force = 0.2903549E-01[ 0.290E-01, 0.290E-01] d Ewald = 0.2903549E-01 0.384E-09
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 111( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.5527792E-03 (-0.9246386E-02)
number of electron 143.9999887 magnetization
augmentation part -0.5739858 magnetization
free energy = -0.208025550293E+03 energy without entropy= -0.208027590359E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 111( 2) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.3093380E-03 (-0.3487811E-03)
number of electron 143.9999887 magnetization
augmentation part -0.5738209 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8441
0.8441
free energy = -0.208025859631E+03 energy without entropy= -0.208027899934E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 111( 3) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) : 0.2196188E-04 (-0.7566006E-05)
number of electron 143.9999887 magnetization
augmentation part -0.5740777 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5415
1.0037 2.0793
free energy = -0.208025837669E+03 energy without entropy= -0.208027878108E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 111( 4) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.2691464E-05 (-0.1550570E-04)
number of electron 143.9999887 magnetization
augmentation part -0.5743940 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1911
1.9871 0.9069 0.6791
free energy = -0.208025840361E+03 energy without entropy= -0.208027880927E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 111( 5) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) : 0.2686909E-05 (-0.2530491E-05)
number of electron 143.9999887 magnetization
augmentation part -0.5743940 magnetization
free energy = -0.208025837674E+03 energy without entropy= -0.208027878244E+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 -88.6333 2 -88.6643 3 -88.6424 4 -88.6748 5 -88.3989
6 -88.3976 7 -88.5513 8 -88.6111 9 -88.5463 10 -89.0265
11 -88.6893 12 -89.0247 13 -88.6237 14 -88.6302 15 -88.6344
16 -88.6472 17 -89.1025 18 -89.1278 19 -88.4993 20 -88.5814
21 -89.0269 22 -88.6231 23 -89.0342 24 -76.0436 25 -75.9968
26 -75.8836 27 -75.8623 28 -75.8668 29 -75.8725 30 -76.8902
31 -32.8895 32 -39.2155 33 -39.1765 34 -39.1844 35 -39.2017
36 -40.0884 37 -40.5917 38 -40.1363
E-fermi : 0.5445 XC(G=0): -5.5866 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3834 2.00000
2 -20.6060 2.00000
3 -20.3377 2.00000
4 -20.2441 2.00000
5 -20.0771 2.00000
6 -20.0649 2.00000
7 -19.5695 2.00000
8 -11.2743 2.00000
9 -10.7981 2.00000
10 -10.2885 2.00000
11 -9.7045 2.00000
12 -9.3556 2.00000
13 -9.2508 2.00000
14 -9.2020 2.00000
15 -8.9889 2.00000
16 -8.8379 2.00000
17 -8.7165 2.00000
18 -8.4770 2.00000
19 -8.1836 2.00000
20 -8.0366 2.00000
21 -8.0299 2.00000
22 -7.8362 2.00000
23 -7.5319 2.00000
24 -7.1954 2.00000
25 -7.0461 2.00000
26 -6.7743 2.00000
27 -6.4989 2.00000
28 -6.3053 2.00000
29 -6.2638 2.00000
30 -5.9067 2.00000
31 -5.6647 2.00000
32 -5.6259 2.00000
33 -5.3501 2.00000
34 -5.2496 2.00000
35 -5.0789 2.00000
36 -4.6677 2.00000
37 -4.6317 2.00000
38 -4.4797 2.00000
39 -4.4241 2.00000
40 -4.0346 2.00000
41 -3.9101 2.00000
42 -3.9013 2.00000
43 -3.8408 2.00000
44 -3.7429 2.00000
45 -3.6407 2.00000
46 -3.5729 2.00000
47 -3.4912 2.00000
48 -3.4764 2.00000
49 -3.3935 2.00000
50 -3.1952 2.00000
51 -2.9868 2.00000
52 -2.9749 2.00000
53 -2.8647 2.00000
54 -2.6273 2.00000
55 -2.4793 2.00000
56 -2.4373 2.00000
57 -2.2221 2.00000
58 -2.1231 2.00000
59 -2.0570 2.00000
60 -1.9006 2.00000
61 -1.6491 2.00000
62 -1.5498 2.00000
63 -1.4681 2.00000
64 -1.4044 2.00000
65 -1.2115 2.00000
66 -1.1383 2.00000
67 -0.8529 2.00000
68 -0.5546 2.00000
69 -0.4637 2.00000
70 -0.2906 2.00000
71 0.0214 2.00136
72 0.3769 1.99842
73 1.3884 -0.00000
74 1.4605 -0.00000
75 1.6188 -0.00000
76 1.6507 -0.00000
77 1.8197 -0.00000
78 1.8630 -0.00000
79 1.9839 -0.00000
80 2.0789 -0.00000
81 2.2008 -0.00000
82 2.4352 -0.00000
83 2.6745 -0.00000
84 2.8477 -0.00000
85 3.0130 -0.00000
86 3.2226 -0.00000
87 3.2894 -0.00000
88 3.3632 -0.00000
89 3.3712 -0.00000
90 3.4376 -0.00000
91 3.6132 -0.00000
92 3.6738 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.3831 2.00000
2 -20.4530 2.00000
3 -20.4416 2.00000
4 -20.3374 2.00000
5 -20.2442 2.00000
6 -19.7177 2.00000
7 -19.7040 2.00000
8 -10.9000 2.00000
9 -10.6883 2.00000
10 -10.5064 2.00000
11 -10.0613 2.00000
12 -9.8967 2.00000
13 -9.4671 2.00000
14 -9.3519 2.00000
15 -9.0249 2.00000
16 -8.6648 2.00000
17 -8.4127 2.00000
18 -8.2739 2.00000
19 -8.2531 2.00000
20 -8.0648 2.00000
21 -7.7892 2.00000
22 -7.4306 2.00000
23 -7.3716 2.00000
24 -7.2280 2.00000
25 -7.0957 2.00000
26 -6.7155 2.00000
27 -6.4046 2.00000
28 -6.3994 2.00000
29 -6.3649 2.00000
30 -6.0141 2.00000
31 -5.8107 2.00000
32 -5.5189 2.00000
33 -5.2782 2.00000
34 -5.0765 2.00000
35 -4.7105 2.00000
36 -4.6067 2.00000
37 -4.2839 2.00000
38 -4.2820 2.00000
39 -4.2217 2.00000
40 -4.0893 2.00000
41 -4.0328 2.00000
42 -3.8636 2.00000
43 -3.8010 2.00000
44 -3.7597 2.00000
45 -3.6724 2.00000
46 -3.6452 2.00000
47 -3.5448 2.00000
48 -3.4746 2.00000
49 -3.2638 2.00000
50 -3.2469 2.00000
51 -2.9830 2.00000
52 -2.8660 2.00000
53 -2.7819 2.00000
54 -2.7242 2.00000
55 -2.6119 2.00000
56 -2.5810 2.00000
57 -2.3750 2.00000
58 -2.2113 2.00000
59 -2.0413 2.00000
60 -2.0390 2.00000
61 -2.0190 2.00000
62 -1.9015 2.00000
63 -1.7553 2.00000
64 -1.5680 2.00000
65 -1.4134 2.00000
66 -1.2089 2.00000
67 -1.1899 2.00000
68 -1.1173 2.00000
69 -1.0680 2.00000
70 -0.7213 2.00000
71 -0.4882 2.00000
72 -0.3922 2.00000
73 1.4391 -0.00000
74 1.5073 -0.00000
75 1.6884 -0.00000
76 1.8191 -0.00000
77 2.1078 -0.00000
78 2.2676 -0.00000
79 2.3981 -0.00000
80 2.8168 -0.00000
81 2.9401 -0.00000
82 3.0250 -0.00000
83 3.2524 -0.00000
84 3.3332 -0.00000
85 3.4646 -0.00000
86 3.5134 -0.00000
87 3.6667 -0.00000
88 3.6869 -0.00000
89 3.8480 -0.00000
90 3.8765 -0.00000
91 3.9565 -0.00000
92 4.2638 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.3830 2.00000
2 -20.5749 2.00000
3 -20.3263 2.00000
4 -20.2535 2.00000
5 -20.0752 2.00000
6 -20.0630 2.00000
7 -19.6124 2.00000
8 -10.8182 2.00000
9 -10.4224 2.00000
10 -10.0098 2.00000
11 -9.6771 2.00000
12 -9.4015 2.00000
13 -9.3100 2.00000
14 -9.2110 2.00000
15 -9.1396 2.00000
16 -9.1240 2.00000
17 -8.9227 2.00000
18 -8.8030 2.00000
19 -8.4858 2.00000
20 -8.2633 2.00000
21 -8.2326 2.00000
22 -7.9169 2.00000
23 -7.6379 2.00000
24 -7.2294 2.00000
25 -7.1074 2.00000
26 -6.9407 2.00000
27 -6.4904 2.00000
28 -6.3483 2.00000
29 -6.1190 2.00000
30 -5.7842 2.00000
31 -5.7523 2.00000
32 -5.7253 2.00000
33 -5.6464 2.00000
34 -5.4041 2.00000
35 -4.9829 2.00000
36 -4.8863 2.00000
37 -4.6970 2.00000
38 -4.5700 2.00000
39 -4.4523 2.00000
40 -4.4436 2.00000
41 -4.3996 2.00000
42 -4.1499 2.00000
43 -3.9474 2.00000
44 -3.7356 2.00000
45 -3.6901 2.00000
46 -3.5500 2.00000
47 -3.4212 2.00000
48 -3.3807 2.00000
49 -3.3057 2.00000
50 -3.0856 2.00000
51 -2.7701 2.00000
52 -2.6828 2.00000
53 -2.6309 2.00000
54 -2.4769 2.00000
55 -2.2842 2.00000
56 -2.0603 2.00000
57 -1.8854 2.00000
58 -1.7594 2.00000
59 -1.6515 2.00000
60 -1.6074 2.00000
61 -1.5565 2.00000
62 -1.2858 2.00000
63 -1.2106 2.00000
64 -1.0932 2.00000
65 -0.9483 2.00000
66 -0.7772 2.00000
67 -0.6913 2.00000
68 -0.6317 2.00000
69 -0.5886 2.00000
70 -0.3694 2.00000
71 -0.2152 2.00000
72 -0.1170 2.00003
73 1.5542 -0.00000
74 1.6172 -0.00000
75 2.0929 -0.00000
76 2.2064 -0.00000
77 2.3206 -0.00000
78 2.3955 -0.00000
79 2.4535 -0.00000
80 2.5057 -0.00000
81 2.6083 -0.00000
82 2.7382 -0.00000
83 2.7884 -0.00000
84 3.0068 -0.00000
85 3.2229 -0.00000
86 3.3290 -0.00000
87 3.4126 -0.00000
88 3.4840 -0.00000
89 3.5594 -0.00000
90 3.8120 -0.00000
91 3.9111 -0.00000
92 3.9534 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.3826 2.00000
2 -20.4292 2.00000
3 -20.4176 2.00000
4 -20.3260 2.00000
5 -20.2534 2.00000
6 -19.7452 2.00000
7 -19.7316 2.00000
8 -10.4852 2.00000
9 -10.2624 2.00000
10 -10.1370 2.00000
11 -9.7813 2.00000
12 -9.7048 2.00000
13 -9.4363 2.00000
14 -9.3423 2.00000
15 -9.1366 2.00000
16 -8.9670 2.00000
17 -8.9268 2.00000
18 -8.9047 2.00000
19 -8.8384 2.00000
20 -8.3411 2.00000
21 -8.3287 2.00000
22 -8.1461 2.00000
23 -7.6497 2.00000
24 -7.1496 2.00000
25 -7.1334 2.00000
26 -6.6194 2.00000
27 -6.3354 2.00000
28 -5.9421 2.00000
29 -5.7235 2.00000
30 -5.6337 2.00000
31 -5.4829 2.00000
32 -5.3540 2.00000
33 -5.3249 2.00000
34 -5.1204 2.00000
35 -4.9202 2.00000
36 -4.7461 2.00000
37 -4.5922 2.00000
38 -4.5011 2.00000
39 -4.3326 2.00000
40 -4.2660 2.00000
41 -4.0663 2.00000
42 -4.0447 2.00000
43 -4.0048 2.00000
44 -3.9634 2.00000
45 -3.7922 2.00000
46 -3.7075 2.00000
47 -3.4415 2.00000
48 -3.3240 2.00000
49 -3.2958 2.00000
50 -3.1575 2.00000
51 -3.1064 2.00000
52 -3.0210 2.00000
53 -2.8869 2.00000
54 -2.7252 2.00000
55 -2.6813 2.00000
56 -2.5265 2.00000
57 -2.3335 2.00000
58 -2.1476 2.00000
59 -2.0635 2.00000
60 -1.9350 2.00000
61 -1.7371 2.00000
62 -1.5093 2.00000
63 -1.4612 2.00000
64 -1.3860 2.00000
65 -1.2499 2.00000
66 -1.0377 2.00000
67 -0.9554 2.00000
68 -0.8552 2.00000
69 -0.6168 2.00000
70 -0.5000 2.00000
71 -0.3657 2.00000
72 -0.0851 2.00008
73 1.7418 -0.00000
74 2.0859 -0.00000
75 2.4501 -0.00000
76 2.5251 -0.00000
77 2.5698 -0.00000
78 2.7392 -0.00000
79 2.7762 -0.00000
80 2.9100 -0.00000
81 3.0347 -0.00000
82 3.1105 -0.00000
83 3.3198 -0.00000
84 3.4610 -0.00000
85 3.5501 -0.00000
86 3.6180 -0.00000
87 3.7943 -0.00000
88 3.9242 -0.00000
89 4.0289 -0.00000
90 4.1139 -0.00000
91 4.1397 -0.00000
92 4.2721 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.051 26.583 0.001 0.001 -0.000 0.002 0.001 -0.000
26.583 37.098 0.001 0.001 -0.000 0.002 0.002 -0.000
0.001 0.001 4.275 -0.000 -0.000 7.970 -0.001 -0.000
0.001 0.001 -0.000 4.275 0.000 -0.001 7.970 0.000
-0.000 -0.000 -0.000 0.000 4.274 -0.000 0.000 7.970
0.002 0.002 7.970 -0.001 -0.000 14.870 -0.001 -0.000
0.001 0.002 -0.001 7.970 0.000 -0.001 14.870 0.000
-0.000 -0.000 -0.000 0.000 7.970 -0.000 0.000 14.870
total augmentation occupancy for first ion, spin component: 1
5.591 -2.097 0.011 0.040 0.004 -0.003 -0.012 -0.002
-2.097 0.900 -0.017 -0.038 -0.001 0.004 0.009 0.001
0.011 -0.017 2.988 0.005 0.005 -0.671 0.001 -0.002
0.040 -0.038 0.005 2.914 -0.005 0.001 -0.655 0.002
0.004 -0.001 0.005 -0.005 2.921 -0.002 0.002 -0.649
-0.003 0.004 -0.671 0.001 -0.002 0.159 -0.001 0.001
-0.012 0.009 0.001 -0.655 0.002 -0.001 0.155 -0.000
-0.002 0.001 -0.002 0.002 -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 54.17790 54.17790 54.17790
Ewald 13359.87532-16118.17312 13362.55128 33.86557 72.13477 -84.20313
Hartree 14812.29367-13594.87761 14704.54972 -5.21981 24.56052 -12.37189
E(xc) -534.05511 -535.01334 -533.03034 0.17534 0.12069 -0.14239
Local -29975.17419 27878.46603-29843.31031 -22.72335 -83.16958 84.16324
n-local 696.43740 693.96508 687.66968 0.68720 0.42492 -4.62673
augment -87.16555 -83.33565 -86.42867 -0.44253 -0.64687 1.15057
Kinetic 1676.21232 1700.49973 1649.24058 -6.21600 -13.09154 16.08575
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.6017540 -4.2909747 -4.5801593 0.1264250 0.3329139 0.0554131
in kB 3.9638096 -6.5373617 -6.9779386 0.1926102 0.5071991 0.0844227
external PRESSURE = -3.1838303 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
-----------------------------------------------------------------------------------------------
0.186E+00 0.930E+02 0.317E+01 -.130E+00 -.933E+02 -.344E+01 -.560E-01 0.313E+00 0.261E+00 -.108E-03 -.744E-04 0.218E-03
-.577E+00 0.102E+02 0.125E+00 0.604E+00 -.101E+02 -.225E+00 -.297E-01 -.326E-01 0.951E-01 -.740E-03 0.891E-03 0.305E-03
0.698E+00 0.912E+02 -.343E+01 -.622E+00 -.915E+02 0.360E+01 -.837E-01 0.372E+00 -.161E+00 0.264E-03 -.407E-03 -.420E-03
0.671E+00 0.777E+01 0.176E+01 -.560E+00 -.785E+01 -.131E+01 -.116E+00 0.960E-01 -.450E+00 0.154E-03 0.278E-03 -.112E-03
0.218E+02 -.318E+03 0.345E+02 -.207E+02 0.319E+03 -.325E+02 -.106E+01 -.171E+01 -.194E+01 -.197E-02 -.269E-03 0.292E-03
-.152E+02 -.322E+03 -.401E+02 0.139E+02 0.324E+03 0.380E+02 0.122E+01 -.228E+01 0.215E+01 -.107E-02 0.399E-04 -.221E-03
-.311E+01 -.168E+03 -.902E+01 0.336E+01 0.168E+03 0.806E+01 -.284E+00 0.210E+00 0.937E+00 -.115E-02 -.105E-02 -.301E-03
-.376E+01 -.183E+03 0.136E+02 0.352E+01 0.183E+03 -.116E+02 0.235E+00 0.399E+00 -.194E+01 0.249E-04 -.608E-03 0.434E-04
-.203E+01 -.760E+02 -.125E+01 0.194E+01 0.767E+02 0.915E+00 0.917E-01 -.672E+00 0.331E+00 -.142E-02 -.462E-03 -.345E-04
0.259E+01 0.190E+03 0.504E+02 -.256E+01 -.188E+03 -.521E+02 -.139E-01 -.147E+01 0.165E+01 0.220E-03 -.599E-03 0.146E-03
0.212E+00 -.838E+02 -.250E+01 -.469E+00 0.835E+02 0.204E+01 0.248E+00 0.384E+00 0.458E+00 0.778E-04 -.469E-03 0.898E-04
0.221E+01 0.188E+03 -.508E+02 -.225E+01 -.186E+03 0.525E+02 0.420E-01 -.127E+01 -.167E+01 0.239E-03 -.289E-02 -.190E-02
0.278E+00 0.934E+02 0.274E+01 -.281E+00 -.937E+02 -.302E+01 -.547E-02 0.279E+00 0.256E+00 0.166E-03 0.199E-03 -.139E-04
0.614E+00 0.127E+02 -.106E+01 -.594E+00 -.125E+02 0.667E+00 -.296E-01 -.167E+00 0.382E+00 0.728E-03 0.926E-04 0.382E-03
-.270E+00 0.933E+02 -.304E+01 0.238E+00 -.936E+02 0.331E+01 0.291E-01 0.306E+00 -.255E+00 -.220E-03 0.511E-03 -.564E-03
-.952E+00 0.115E+02 0.463E+00 0.756E+00 -.114E+02 -.307E+00 0.192E+00 -.151E+00 -.154E+00 -.456E-04 0.109E-02 -.282E-03
-.367E+02 -.251E+03 0.141E+02 0.400E+02 0.250E+03 -.140E+02 -.324E+01 0.172E+01 -.112E+00 -.217E-02 0.268E-02 0.566E-03
0.122E+02 -.121E+03 0.498E+02 -.122E+02 0.119E+03 -.504E+02 0.271E-01 0.120E+01 0.637E+00 0.132E-02 0.894E-03 0.118E-02
-.114E+01 -.167E+03 0.649E+01 0.123E+01 0.167E+03 -.582E+01 -.699E-01 -.469E+00 -.652E+00 0.253E-03 -.604E-03 0.244E-03
0.275E+01 -.717E+02 -.929E+00 -.261E+01 0.721E+02 0.746E+00 -.156E+00 -.459E+00 0.174E+00 0.123E-02 -.251E-03 0.191E-03
0.200E+01 0.189E+03 0.504E+02 -.203E+01 -.187E+03 -.520E+02 0.295E-01 -.139E+01 0.156E+01 -.339E-03 0.319E-03 -.385E-03
-.145E-01 -.753E+02 -.152E+01 0.297E+00 0.752E+02 0.131E+01 -.267E+00 0.654E-01 0.213E+00 0.293E-03 -.395E-03 -.196E-03
0.195E+01 0.190E+03 -.503E+02 -.195E+01 -.188E+03 0.519E+02 0.343E-02 -.141E+01 -.160E+01 0.608E-04 -.154E-02 -.781E-03
-.382E+02 -.429E+03 0.458E+01 0.686E+02 0.449E+03 -.132E+02 -.304E+02 -.193E+02 0.863E+01 0.548E-02 0.106E-02 0.115E-02
0.175E+02 -.631E+03 0.113E+02 -.243E+02 0.653E+03 -.417E+02 0.676E+01 -.219E+02 0.304E+02 -.578E-03 0.344E-02 -.163E-02
-.256E+02 0.617E+03 0.509E+02 0.491E+02 -.638E+03 -.574E+02 -.235E+02 0.209E+02 0.650E+01 0.928E-03 -.110E-02 0.175E-02
-.259E+02 0.612E+03 -.504E+02 0.493E+02 -.632E+03 0.566E+02 -.233E+02 0.208E+02 -.615E+01 0.246E-02 -.188E-02 0.231E-03
-.254E+02 0.617E+03 0.509E+02 0.486E+02 -.639E+03 -.576E+02 -.232E+02 0.214E+02 0.668E+01 0.115E-02 0.676E-03 -.145E-03
-.256E+02 0.617E+03 -.507E+02 0.489E+02 -.638E+03 0.573E+02 -.233E+02 0.213E+02 -.657E+01 0.197E-02 -.261E-02 -.190E-02
-.194E+02 -.652E+03 0.769E+02 0.160E+02 0.665E+03 -.117E+03 0.336E+01 -.124E+02 0.400E+02 0.130E-01 0.118E-02 0.940E-02
0.681E+02 -.227E+03 -.344E+02 -.700E+02 0.224E+03 0.362E+02 0.196E+01 0.291E+01 -.173E+01 -.459E-02 -.536E-02 0.434E-02
0.417E+02 0.107E+03 -.309E+02 -.470E+02 -.108E+03 0.355E+02 0.531E+01 0.745E+00 -.467E+01 -.667E-04 0.559E-05 0.270E-03
0.411E+02 0.106E+03 0.303E+02 -.464E+02 -.106E+03 -.349E+02 0.526E+01 0.720E+00 0.463E+01 0.167E-02 0.464E-04 0.155E-02
0.412E+02 0.106E+03 -.312E+02 -.464E+02 -.107E+03 0.359E+02 0.525E+01 0.658E+00 -.469E+01 -.128E-02 0.543E-05 0.120E-02
0.413E+02 0.106E+03 0.311E+02 -.466E+02 -.106E+03 -.358E+02 0.526E+01 0.657E+00 0.470E+01 0.104E-02 0.199E-04 0.102E-02
0.239E+02 -.104E+03 -.776E+02 -.263E+02 0.104E+03 0.853E+02 0.245E+01 -.419E+00 -.773E+01 0.944E-03 -.260E-04 -.231E-02
-.603E+02 -.129E+03 -.480E+02 0.665E+02 0.132E+03 0.531E+02 -.609E+01 -.250E+01 -.504E+01 0.325E-02 0.739E-03 0.238E-02
0.532E+02 -.737E+02 -.558E+02 -.589E+02 0.749E+02 0.615E+02 0.563E+01 -.118E+01 -.559E+01 0.150E-02 -.355E-03 -.830E-03
-----------------------------------------------------------------------------------------------
0.919E+02 -.262E+02 -.596E+02 0.568E-13 -.554E-12 -.426E-13 -.919E+02 0.262E+02 0.595E+02 0.227E-01 -.678E-02 0.149E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.31888 6.25508 1.97470 -0.000327 -0.005875 -0.007035
1.32619 8.20189 0.64283 -0.003123 0.023446 -0.004208
3.22872 6.27736 3.37442 -0.006397 -0.013990 0.011896
3.24446 8.23101 4.70255 -0.004931 0.017009 -0.007974
1.22334 14.17755 1.55487 0.019590 0.011733 0.002286
2.32383 14.25475 4.05596 -0.005655 0.009935 0.002012
1.32265 11.98979 0.68512 -0.032057 -0.013777 -0.021598
3.19663 12.13377 4.71251 -0.005527 -0.007864 0.016785
1.31736 10.09760 2.04449 -0.003610 -0.012656 0.000935
1.33479 4.26845 0.65975 0.012052 -0.005560 -0.012887
3.25550 10.18193 3.35611 -0.008472 0.006233 -0.003606
3.25087 4.28902 4.69858 -0.002148 -0.001914 0.003674
5.14683 6.25042 1.99172 -0.008611 0.004855 -0.018785
5.14912 8.18557 0.65144 -0.008440 -0.018160 -0.011592
7.06896 6.25262 3.36975 -0.002523 -0.007605 0.020822
7.06073 8.19159 4.71152 -0.003181 0.010593 0.002652
0.02916 14.03204 3.54821 0.001669 -0.015527 -0.001686
5.17824 12.09417 0.58527 -0.034539 -0.005153 0.006446
7.11145 12.04654 4.67017 0.022699 0.006084 0.027095
5.14740 10.14475 1.95084 -0.022676 -0.003509 -0.007404
5.16887 4.27490 0.66003 -0.003603 -0.010232 -0.017535
7.03905 10.11034 3.34592 0.016239 -0.013770 0.004214
7.08426 4.26747 4.69262 0.005954 0.003342 0.006712
5.35284 13.44008 1.58511 0.034779 -0.020739 -0.020086
6.67093 15.31749 3.90581 -0.017012 0.008266 0.022585
1.40923 2.96069 1.73237 0.002799 0.006003 -0.014679
3.32232 2.99160 3.61468 0.014303 -0.000395 -0.002206
5.23866 2.96209 1.72556 -0.014837 -0.004024 0.021693
7.15104 2.95856 3.62186 0.001446 0.012930 0.005813
3.68978 16.01959 1.80887 -0.022712 -0.019352 0.002021
2.79163 15.16582 2.33798 0.028365 0.031394 0.001156
0.64681 2.88643 2.38274 0.000594 -0.006609 0.008788
2.55899 2.91981 2.96307 0.013946 -0.014339 0.000192
4.47969 2.89959 2.38311 0.015553 -0.003212 -0.011310
6.39238 2.89655 2.96507 0.003742 -0.020990 -0.003208
6.39017 15.34415 4.84167 0.000379 0.032573 -0.045359
4.39471 16.30245 2.42214 0.054869 0.020386 0.033103
4.65224 13.56198 2.25614 -0.038595 0.020468 0.010276
-----------------------------------------------------------------------------------
total drift: -0.016392 -0.003931 -0.014714
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -208.0258376740 eV
energy without entropy= -208.0278782437 energy(sigma->0) = -208.02651786
d Force = 0.8208641E-03[ 0.484E-03, 0.116E-02] d Energy = 0.8370737E-03-0.162E-04
d Force = 0.3634637E+00[ 0.364E+00, 0.363E+00] d Ewald = 0.3634619E+00 0.188E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000837 1 .order -0.000821 -0.001158 -0.000484
(g-gl).g = 0.230E-02 g.g = 0.255E-02 gl.gl = 0.460E-02
g(Force) = 0.255E-02 g(Stress)= 0.000E+00 ortho = 0.994E-04
gamma = 0.49968
trial = 0.44540
opt step = 0.76534 (harmonic = 0.76534) maximal distance =0.00528684
next E = -208.025995 (d E = -0.00099)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 112( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.6191315E-04 (-0.4800088E-02)
number of electron 143.9999888 magnetization
augmentation part -0.5740406 magnetization
free energy = -0.208025902274E+03 energy without entropy= -0.208027940684E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 112( 2) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.1706201E-03 (-0.1911484E-03)
number of electron 143.9999888 magnetization
augmentation part -0.5738404 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7984
0.7984
free energy = -0.208026072894E+03 energy without entropy= -0.208028111487E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 112( 3) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.1495926E-04 (-0.4035853E-05)
number of electron 143.9999888 magnetization
augmentation part -0.5740128 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5413
0.9848 2.0979
free energy = -0.208026057935E+03 energy without entropy= -0.208028096629E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 112( 4) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.3205672E-05 (-0.1231573E-04)
number of electron 143.9999888 magnetization
augmentation part -0.5743342 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1399
1.9657 0.9127 0.5413
free energy = -0.208026061141E+03 energy without entropy= -0.208028099929E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 112( 5) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) : 0.2308107E-05 (-0.1785456E-05)
number of electron 143.9999888 magnetization
augmentation part -0.5743342 magnetization
free energy = -0.208026058832E+03 energy without entropy= -0.208028097615E+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 -88.6343 2 -88.6653 3 -88.6436 4 -88.6758 5 -88.4006
6 -88.3984 7 -88.5527 8 -88.6130 9 -88.5478 10 -89.0276
11 -88.6910 12 -89.0261 13 -88.6248 14 -88.6314 15 -88.6356
16 -88.6483 17 -89.1043 18 -89.1292 19 -88.5000 20 -88.5825
21 -89.0274 22 -88.6240 23 -89.0355 24 -76.0440 25 -75.9998
26 -75.8825 27 -75.8650 28 -75.8665 29 -75.8722 30 -76.8807
31 -32.8878 32 -39.2178 33 -39.1838 34 -39.1788 35 -39.2063
36 -40.0973 37 -40.5822 38 -40.1451
E-fermi : 0.5432 XC(G=0): -5.5879 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3675 2.00000
2 -20.6072 2.00000
3 -20.3415 2.00000
4 -20.2500 2.00000
5 -20.0764 2.00000
6 -20.0674 2.00000
7 -19.5701 2.00000
8 -11.2757 2.00000
9 -10.7989 2.00000
10 -10.2891 2.00000
11 -9.7022 2.00000
12 -9.3489 2.00000
13 -9.2522 2.00000
14 -9.2022 2.00000
15 -8.9889 2.00000
16 -8.8405 2.00000
17 -8.7172 2.00000
18 -8.4795 2.00000
19 -8.1849 2.00000
20 -8.0387 2.00000
21 -8.0310 2.00000
22 -7.8378 2.00000
23 -7.5335 2.00000
24 -7.1966 2.00000
25 -7.0467 2.00000
26 -6.7750 2.00000
27 -6.4994 2.00000
28 -6.3055 2.00000
29 -6.2642 2.00000
30 -5.9072 2.00000
31 -5.6649 2.00000
32 -5.6244 2.00000
33 -5.3495 2.00000
34 -5.2498 2.00000
35 -5.0800 2.00000
36 -4.6657 2.00000
37 -4.6232 2.00000
38 -4.4801 2.00000
39 -4.4244 2.00000
40 -4.0345 2.00000
41 -3.9099 2.00000
42 -3.9018 2.00000
43 -3.8409 2.00000
44 -3.7447 2.00000
45 -3.6421 2.00000
46 -3.5728 2.00000
47 -3.4918 2.00000
48 -3.4765 2.00000
49 -3.3941 2.00000
50 -3.1959 2.00000
51 -2.9882 2.00000
52 -2.9763 2.00000
53 -2.8657 2.00000
54 -2.6291 2.00000
55 -2.4803 2.00000
56 -2.4389 2.00000
57 -2.2226 2.00000
58 -2.1248 2.00000
59 -2.0584 2.00000
60 -1.9010 2.00000
61 -1.6506 2.00000
62 -1.5505 2.00000
63 -1.4698 2.00000
64 -1.4061 2.00000
65 -1.2121 2.00000
66 -1.1396 2.00000
67 -0.8536 2.00000
68 -0.5552 2.00000
69 -0.4649 2.00000
70 -0.2917 2.00000
71 0.0192 2.00133
72 0.3755 1.99845
73 1.3867 -0.00000
74 1.4602 -0.00000
75 1.6173 -0.00000
76 1.6488 -0.00000
77 1.8184 -0.00000
78 1.8611 -0.00000
79 1.9824 -0.00000
80 2.0772 -0.00000
81 2.1994 -0.00000
82 2.4339 -0.00000
83 2.6736 -0.00000
84 2.8470 -0.00000
85 3.0129 -0.00000
86 3.2214 -0.00000
87 3.2886 -0.00000
88 3.3622 -0.00000
89 3.3702 -0.00000
90 3.4353 -0.00000
91 3.6132 -0.00000
92 3.6723 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.3673 2.00000
2 -20.4544 2.00000
3 -20.4424 2.00000
4 -20.3413 2.00000
5 -20.2501 2.00000
6 -19.7177 2.00000
7 -19.7053 2.00000
8 -10.9012 2.00000
9 -10.6898 2.00000
10 -10.5069 2.00000
11 -10.0625 2.00000
12 -9.8967 2.00000
13 -9.4585 2.00000
14 -9.3522 2.00000
15 -9.0254 2.00000
16 -8.6657 2.00000
17 -8.4166 2.00000
18 -8.2762 2.00000
19 -8.2522 2.00000
20 -8.0655 2.00000
21 -7.7915 2.00000
22 -7.4317 2.00000
23 -7.3728 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
19.051 26.583 0.001 0.001 -0.000 0.002 0.001 -0.000
26.583 37.098 0.001 0.001 -0.000 0.002 0.002 -0.000
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0.001 0.001 -0.000 4.275 0.000 -0.001 7.970 0.000
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-0.000 -0.000 -0.000 0.000 7.970 -0.000 0.000 14.870
total augmentation occupancy for first ion, spin component: 1
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-0.002 0.001 -0.002 0.002 -0.650 0.000 -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 54.17790 54.17790 54.17790
Ewald 13360.10743-16118.17706 13362.06094 33.36962 72.59477 -83.65897
Hartree 14812.08535-13594.49049 14704.03846 -5.32670 24.66725 -12.25230
E(xc) -534.05594 -535.01283 -533.03173 0.17409 0.12341 -0.14275
Local -29975.15305 27878.03149-29842.28677 -22.22746 -83.60482 83.58980
n-local 696.45315 693.92669 687.65058 0.67792 0.40518 -4.59884
augment -87.16837 -83.33230 -86.42679 -0.43802 -0.65213 1.14518
Kinetic 1676.17310 1700.50927 1649.27568 -6.13889 -13.19834 15.99850
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.6195626 -4.3673353 -4.5417314 0.0905660 0.3353196 0.0806239
in kB 3.9909413 -6.6536981 -6.9193932 0.1379786 0.5108642 0.1228317
external PRESSURE = -3.1940500 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
-----------------------------------------------------------------------------------------------
0.189E+00 0.930E+02 0.319E+01 -.134E+00 -.933E+02 -.345E+01 -.574E-01 0.317E+00 0.255E+00 -.116E-03 -.711E-04 0.222E-03
-.601E+00 0.102E+02 0.142E+00 0.628E+00 -.101E+02 -.242E+00 -.262E-01 -.410E-01 0.919E-01 -.707E-03 0.830E-03 0.308E-03
0.708E+00 0.912E+02 -.345E+01 -.632E+00 -.916E+02 0.362E+01 -.822E-01 0.376E+00 -.156E+00 0.284E-03 -.460E-03 -.429E-03
0.674E+00 0.778E+01 0.175E+01 -.564E+00 -.786E+01 -.131E+01 -.115E+00 0.939E-01 -.447E+00 0.147E-03 0.265E-03 -.105E-03
0.218E+02 -.317E+03 0.345E+02 -.207E+02 0.319E+03 -.325E+02 -.108E+01 -.173E+01 -.195E+01 -.188E-02 -.293E-03 0.330E-03
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0.259E+01 0.190E+03 0.504E+02 -.256E+01 -.188E+03 -.521E+02 -.157E-01 -.148E+01 0.165E+01 0.195E-03 -.784E-03 0.115E-03
0.215E+00 -.839E+02 -.248E+01 -.468E+00 0.835E+02 0.202E+01 0.247E+00 0.386E+00 0.459E+00 0.854E-04 -.358E-03 0.700E-04
0.223E+01 0.188E+03 -.508E+02 -.228E+01 -.186E+03 0.525E+02 0.410E-01 -.127E+01 -.167E+01 0.346E-03 -.330E-02 -.212E-02
0.289E+00 0.934E+02 0.274E+01 -.290E+00 -.937E+02 -.302E+01 -.662E-02 0.270E+00 0.260E+00 0.160E-03 0.116E-03 -.122E-04
0.637E+00 0.127E+02 -.103E+01 -.617E+00 -.125E+02 0.639E+00 -.316E-01 -.157E+00 0.376E+00 0.695E-03 0.857E-04 0.366E-03
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-.955E+00 0.115E+02 0.443E+00 0.759E+00 -.114E+02 -.288E+00 0.192E+00 -.163E+00 -.147E+00 -.582E-04 0.105E-02 -.252E-03
-.368E+02 -.252E+03 0.141E+02 0.401E+02 0.250E+03 -.140E+02 -.323E+01 0.170E+01 -.120E+00 -.256E-02 0.297E-02 0.512E-03
0.122E+02 -.121E+03 0.497E+02 -.123E+02 0.119E+03 -.504E+02 0.424E-01 0.121E+01 0.645E+00 0.137E-02 0.113E-02 0.119E-02
-.109E+01 -.167E+03 0.653E+01 0.119E+01 0.167E+03 -.585E+01 -.867E-01 -.464E+00 -.656E+00 0.110E-03 -.406E-03 0.221E-03
0.278E+01 -.717E+02 -.916E+00 -.265E+01 0.722E+02 0.732E+00 -.161E+00 -.463E+00 0.171E+00 0.122E-02 -.122E-03 0.204E-03
0.201E+01 0.189E+03 0.505E+02 -.204E+01 -.187E+03 -.520E+02 0.279E-01 -.138E+01 0.155E+01 -.353E-03 0.417E-03 -.636E-03
0.183E-02 -.753E+02 -.153E+01 0.283E+00 0.752E+02 0.132E+01 -.274E+00 0.728E-01 0.216E+00 0.226E-03 -.248E-03 -.212E-03
0.197E+01 0.190E+03 -.503E+02 -.196E+01 -.188E+03 0.519E+02 0.229E-02 -.142E+01 -.161E+01 0.371E-04 -.190E-02 -.952E-03
-.384E+02 -.429E+03 0.461E+01 0.689E+02 0.448E+03 -.133E+02 -.305E+02 -.192E+02 0.859E+01 0.512E-02 0.116E-02 0.100E-02
0.176E+02 -.631E+03 0.114E+02 -.244E+02 0.653E+03 -.418E+02 0.684E+01 -.219E+02 0.304E+02 -.110E-02 0.298E-02 -.250E-02
-.257E+02 0.617E+03 0.509E+02 0.492E+02 -.638E+03 -.575E+02 -.235E+02 0.209E+02 0.651E+01 0.700E-03 -.164E-02 0.178E-02
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-.253E+02 0.617E+03 0.509E+02 0.485E+02 -.639E+03 -.576E+02 -.232E+02 0.214E+02 0.667E+01 0.705E-03 0.344E-03 -.699E-04
-.257E+02 0.617E+03 -.509E+02 0.490E+02 -.638E+03 0.575E+02 -.233E+02 0.213E+02 -.658E+01 0.204E-02 -.299E-02 -.165E-02
-.192E+02 -.652E+03 0.768E+02 0.158E+02 0.665E+03 -.117E+03 0.338E+01 -.125E+02 0.400E+02 0.104E-01 -.803E-03 0.927E-02
0.679E+02 -.227E+03 -.342E+02 -.698E+02 0.224E+03 0.359E+02 0.198E+01 0.293E+01 -.174E+01 -.445E-02 -.535E-02 0.424E-02
0.417E+02 0.107E+03 -.309E+02 -.470E+02 -.108E+03 0.356E+02 0.531E+01 0.743E+00 -.468E+01 -.170E-03 -.938E-04 0.399E-03
0.412E+02 0.106E+03 0.304E+02 -.464E+02 -.106E+03 -.350E+02 0.527E+01 0.726E+00 0.464E+01 0.187E-02 -.304E-04 0.171E-02
0.411E+02 0.106E+03 -.311E+02 -.463E+02 -.107E+03 0.358E+02 0.523E+01 0.653E+00 -.468E+01 -.156E-02 -.731E-04 0.148E-02
0.414E+02 0.106E+03 0.311E+02 -.467E+02 -.106E+03 -.359E+02 0.528E+01 0.658E+00 0.471E+01 0.124E-02 -.578E-04 0.118E-02
0.238E+02 -.104E+03 -.777E+02 -.262E+02 0.104E+03 0.855E+02 0.245E+01 -.438E+00 -.775E+01 0.975E-03 -.104E-03 -.275E-02
-.602E+02 -.129E+03 -.481E+02 0.664E+02 0.132E+03 0.532E+02 -.608E+01 -.249E+01 -.504E+01 0.327E-02 0.592E-03 0.253E-02
0.534E+02 -.738E+02 -.558E+02 -.591E+02 0.751E+02 0.614E+02 0.565E+01 -.120E+01 -.559E+01 0.151E-02 -.313E-03 -.805E-03
-----------------------------------------------------------------------------------------------
0.919E+02 -.263E+02 -.595E+02 0.924E-13 -.782E-12 0.639E-13 -.919E+02 0.263E+02 0.595E+02 0.187E-01 -.110E-01 0.139E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.31849 6.25509 1.97467 -0.001902 -0.003836 -0.010818
1.32547 8.20224 0.64271 0.000625 0.018108 -0.006890
3.22839 6.27690 3.37401 -0.005956 -0.008315 0.016453
3.24396 8.23097 4.70215 -0.004442 0.015834 -0.005285
1.22371 14.17744 1.55493 0.012171 0.004581 0.000706
2.32385 14.25486 4.05657 -0.008690 0.001958 0.007277
1.32053 11.98917 0.68419 -0.022096 -0.011995 -0.015781
3.19596 12.13299 4.71322 -0.017837 -0.004245 0.013365
1.31629 10.09737 2.04466 0.000512 -0.008051 -0.006641
1.33516 4.26838 0.65985 0.010524 -0.010014 -0.009361
3.25491 10.18195 3.35551 -0.006171 0.005353 0.001733
3.25121 4.28892 4.69864 -0.001409 -0.000796 0.004965
5.14648 6.25086 1.99143 -0.007481 -0.003124 -0.016054
5.14878 8.18523 0.65138 -0.009937 -0.009660 -0.017767
7.06843 6.25281 3.36940 0.000441 -0.008706 0.025111
7.06016 8.19228 4.71089 -0.003783 0.000605 0.008122
0.02906 14.03305 3.54863 0.007667 -0.031758 -0.004865
5.17719 12.09398 0.58540 -0.019287 0.001298 0.009241
7.11064 12.04639 4.66950 0.011704 0.011945 0.025366
5.14709 10.14463 1.95084 -0.027428 -0.005140 -0.011329
5.16923 4.27486 0.66040 -0.003070 -0.009626 -0.023892
7.03850 10.11018 3.34543 0.011581 -0.008333 0.008215
7.08455 4.26742 4.69254 0.005848 -0.001859 0.002265
5.35378 13.44013 1.58527 0.054197 -0.034972 -0.049412
6.67016 15.31742 3.90573 -0.013794 0.016914 0.003421
1.40966 2.96041 1.73266 0.015348 0.013670 -0.030886
3.32312 2.99172 3.61454 0.028693 -0.001687 0.007214
5.23938 2.96200 1.72560 -0.031050 -0.003905 0.033709
7.15182 2.95818 3.62146 0.011596 0.023210 0.025475
3.69094 16.01965 1.81003 -0.060390 -0.058875 0.022467
2.79122 15.16447 2.33854 0.081608 0.083297 -0.023363
0.64775 2.88649 2.38306 -0.010885 -0.008199 0.017600
2.56039 2.91920 2.96310 -0.000712 -0.014341 -0.009358
4.48018 2.90006 2.38376 0.028992 -0.003568 -0.021450
6.39333 2.89615 2.96524 -0.007145 -0.022462 -0.013511
6.39102 15.34636 4.84149 -0.006503 0.032283 -0.023291
4.39560 16.30153 2.42422 0.049722 0.017718 0.032828
4.65229 13.56378 2.25395 -0.061261 0.026695 0.034419
-----------------------------------------------------------------------------------
total drift: -0.021186 -0.004258 -0.017100
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -208.0260588324 eV
energy without entropy= -208.0280976153 energy(sigma->0) = -208.02673843
d Force = 0.1924529E-03[ 0.373E-04, 0.348E-03] d Energy = 0.2211585E-03-0.287E-04
d Force = 0.2621766E+00[ 0.263E+00, 0.262E+00] d Ewald = 0.2621759E+00 0.692E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 113( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.3684915E-03 (-0.1018538E-01)
number of electron 143.9999890 magnetization
augmentation part -0.5745053 magnetization
free energy = -0.208026429632E+03 energy without entropy= -0.208028466239E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 113( 2) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.3504367E-03 (-0.3889220E-03)
number of electron 143.9999890 magnetization
augmentation part -0.5745833 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8474
0.8474
free energy = -0.208026780069E+03 energy without entropy= -0.208028815814E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 113( 3) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.1417429E-04 (-0.9804568E-05)
number of electron 143.9999890 magnetization
augmentation part -0.5742323 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3181
1.1485 1.4876
free energy = -0.208026765894E+03 energy without entropy= -0.208028801474E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 113( 4) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.5732527E-06 (-0.7294950E-05)
number of electron 143.9999890 magnetization
augmentation part -0.5742323 magnetization
free energy = -0.208026766468E+03 energy without entropy= -0.208028802192E+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 -88.6327 2 -88.6638 3 -88.6423 4 -88.6742 5 -88.4006
6 -88.3975 7 -88.5513 8 -88.6124 9 -88.5466 10 -89.0259
11 -88.6902 12 -89.0250 13 -88.6238 14 -88.6302 15 -88.6345
16 -88.6468 17 -89.1045 18 -89.1278 19 -88.4987 20 -88.5812
21 -89.0268 22 -88.6225 23 -89.0346 24 -76.0444 25 -75.9990
26 -75.8809 27 -75.8633 28 -75.8639 29 -75.8719 30 -76.8872
31 -32.8882 32 -39.2115 33 -39.1839 34 -39.1848 35 -39.2041
36 -40.1107 37 -40.5642 38 -40.1249
E-fermi : 0.5445 XC(G=0): -5.5862 alpha+bet : -6.0334
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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2 -20.4521 2.00000
3 -20.4427 2.00000
4 -20.3372 2.00000
5 -20.2516 2.00000
6 -19.7160 2.00000
7 -19.7043 2.00000
8 -10.9003 2.00000
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12 -9.8964 2.00000
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19 -8.2522 2.00000
20 -8.0652 2.00000
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23 -7.3715 2.00000
24 -7.2290 2.00000
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k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
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3 -20.3249 2.00000
4 -20.2621 2.00000
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k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.3691 2.00000
2 -20.4283 2.00000
3 -20.4187 2.00000
4 -20.3246 2.00000
5 -20.2620 2.00000
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92 4.2722 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.051 26.583 0.001 0.001 -0.000 0.002 0.001 -0.000
26.583 37.097 0.001 0.001 -0.000 0.002 0.002 -0.000
0.001 0.001 4.274 -0.000 -0.000 7.970 -0.001 -0.000
0.001 0.001 -0.000 4.274 0.000 -0.001 7.970 0.000
-0.000 -0.000 -0.000 0.000 4.274 -0.000 0.000 7.970
0.002 0.002 7.970 -0.001 -0.000 14.870 -0.001 -0.000
0.001 0.002 -0.001 7.970 0.000 -0.001 14.870 0.000
-0.000 -0.000 -0.000 0.000 7.970 -0.000 0.000 14.869
total augmentation occupancy for first ion, spin component: 1
5.588 -2.095 0.009 0.041 0.004 -0.002 -0.012 -0.002
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0.009 -0.016 2.986 0.006 0.004 -0.670 0.000 -0.001
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0.004 -0.002 0.004 -0.005 2.921 -0.001 0.002 -0.649
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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 54.17790 54.17790 54.17790
Ewald 13360.72175-16118.41046 13361.79852 33.28007 72.99312 -83.35335
Hartree 14812.59353-13594.91975 14704.30012 -5.37580 24.81627 -12.19564
E(xc) -534.05105 -535.00733 -533.02851 0.17289 0.12693 -0.14344
Local -29976.26693 27878.73337-29842.34906 -22.12759 -84.05182 83.25020
n-local 696.49994 693.89571 687.65219 0.68144 0.39286 -4.55272
augment -87.17254 -83.33339 -86.42379 -0.43323 -0.65941 1.13855
Kinetic 1676.07187 1700.48970 1649.31816 -6.06705 -13.32851 15.90408
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.5744626 -4.3742458 -4.5544720 0.1307323 0.2894426 0.0476979
in kB 3.9222308 -6.6642264 -6.9388036 0.1991725 0.4409700 0.0726685
external PRESSURE = -3.2269331 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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-.195E+02 -.652E+03 0.767E+02 0.162E+02 0.665E+03 -.117E+03 0.329E+01 -.125E+02 0.399E+02 0.621E-02 0.612E-02 -.129E-02
0.681E+02 -.227E+03 -.342E+02 -.701E+02 0.224E+03 0.359E+02 0.197E+01 0.291E+01 -.173E+01 -.110E-02 0.167E-03 0.154E-02
0.416E+02 0.107E+03 -.309E+02 -.469E+02 -.108E+03 0.356E+02 0.530E+01 0.742E+00 -.467E+01 -.363E-03 -.434E-03 0.209E-03
0.412E+02 0.106E+03 0.304E+02 -.465E+02 -.107E+03 -.351E+02 0.527E+01 0.734E+00 0.465E+01 0.157E-02 -.367E-03 0.157E-02
0.411E+02 0.106E+03 -.312E+02 -.464E+02 -.107E+03 0.359E+02 0.525E+01 0.650E+00 -.469E+01 -.316E-03 -.450E-03 0.190E-03
0.414E+02 0.106E+03 0.311E+02 -.466E+02 -.107E+03 -.358E+02 0.527E+01 0.663E+00 0.470E+01 0.497E-03 -.415E-03 0.950E-03
0.237E+02 -.104E+03 -.779E+02 -.261E+02 0.105E+03 0.857E+02 0.244E+01 -.464E+00 -.778E+01 0.790E-03 0.678E-03 -.283E-02
-.601E+02 -.129E+03 -.480E+02 0.661E+02 0.131E+03 0.529E+02 -.604E+01 -.247E+01 -.500E+01 0.154E-02 0.783E-03 0.909E-03
0.534E+02 -.740E+02 -.554E+02 -.590E+02 0.753E+02 0.609E+02 0.563E+01 -.122E+01 -.554E+01 0.110E-02 0.576E-03 -.101E-02
-----------------------------------------------------------------------------------------------
0.920E+02 -.264E+02 -.595E+02 -.639E-13 -.112E-11 -.142E-13 -.920E+02 0.264E+02 0.594E+02 -.117E-01 0.124E-01 0.337E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.31800 6.25502 1.97444 -0.003588 -0.002178 -0.011690
1.32461 8.20296 0.64244 0.002859 0.006611 -0.007938
3.22790 6.27620 3.37380 -0.003913 -0.000417 0.017059
3.24328 8.23119 4.70158 -0.004279 0.010451 -0.003151
1.22436 14.17739 1.55501 0.009025 -0.002007 0.001625
2.32373 14.25503 4.05741 -0.008120 -0.002379 0.004891
1.31763 11.98823 0.68280 -0.003434 -0.005317 0.003390
3.19485 12.13199 4.71431 -0.024563 0.003763 0.004298
1.31504 10.09695 2.04475 0.006517 0.000516 -0.013435
1.33578 4.26811 0.65982 0.004800 -0.006247 -0.009472
3.25410 10.18207 3.35483 -0.004640 0.005983 0.006638
3.25161 4.28878 4.69878 0.000356 -0.002867 0.002629
5.14594 6.25132 1.99080 -0.005364 -0.013140 -0.007293
5.14821 8.18465 0.65101 -0.012883 0.003657 -0.024047
7.06780 6.25287 3.36943 0.000701 -0.007952 0.023258
7.05941 8.19312 4.71028 -0.003579 -0.007459 0.013589
0.02908 14.03370 3.54905 0.005521 -0.031324 -0.006676
5.17561 12.09378 0.58570 -0.000013 -0.009440 -0.001855
7.10988 12.04641 4.66913 -0.008699 0.009193 0.016015
5.14626 10.14439 1.95064 -0.023568 -0.009579 -0.011602
5.16961 4.27464 0.66043 -0.001921 -0.012535 -0.019362
7.03803 10.10985 3.34498 0.002870 0.001789 0.010361
7.08500 4.26732 4.69249 0.005486 -0.001600 0.004360
5.35584 13.43960 1.58461 -0.011577 -0.015422 0.012650
6.66901 15.31763 3.90570 0.010396 0.011618 -0.046116
1.41044 2.96032 1.73247 0.003440 0.007451 -0.016577
3.32457 2.99182 3.61449 0.016745 -0.004268 0.008245
5.23971 2.96184 1.72622 -0.005944 0.003600 0.005866
7.15296 2.95813 3.62143 0.002971 0.020088 0.019068
3.69130 16.01871 1.81180 0.049702 0.011533 0.045955
2.79214 15.16429 2.33881 0.037853 0.043739 0.005507
0.64869 2.88643 2.38375 -0.000941 -0.006317 0.008372
2.56204 2.91823 2.96298 0.000016 -0.012158 -0.006231
4.48126 2.90056 2.38416 0.009053 -0.006416 -0.004045
6.39433 2.89528 2.96520 -0.003390 -0.020772 -0.009415
6.39192 15.34955 4.84086 -0.018415 0.030123 0.023022
4.39751 16.30074 2.42726 -0.014441 -0.008094 -0.023281
4.65128 13.56638 2.25194 -0.005042 0.017773 -0.014611
-----------------------------------------------------------------------------------
total drift: -0.032185 0.009049 -0.029941
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -208.0267664677 eV
energy without entropy= -208.0288021919 energy(sigma->0) = -208.02744504
d Force = 0.6549694E-03[ 0.271E-03, 0.104E-02] d Energy = 0.7076352E-03-0.527E-04
d Force =-0.1185111E+00[-0.118E+00,-0.119E+00] d Ewald =-0.1185101E+00-0.104E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000708 1 .order -0.000655 -0.001039 -0.000271
(g-gl).g = 0.273E-02 g.g = 0.279E-02 gl.gl = 0.255E-02
g(Force) = 0.279E-02 g(Stress)= 0.000E+00 ortho = 0.116E-03
gamma = 1.07003
trial = 0.35599
opt step = 0.43940 (harmonic = 0.48179) maximal distance =0.00393220
next E = -208.026799 (d E = -0.00074)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 114( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.4740556E-04 (-0.5745773E-03)
number of electron 143.9999890 magnetization
augmentation part -0.5746409 magnetization
free energy = -0.208026813300E+03 energy without entropy= -0.208028848453E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 114( 2) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.1843487E-04 (-0.2209246E-04)
number of electron 143.9999890 magnetization
augmentation part -0.5745004 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9320
0.9320
free energy = -0.208026831735E+03 energy without entropy= -0.208028866660E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 114( 3) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) : 0.5565089E-06 (-0.6921403E-06)
number of electron 143.9999890 magnetization
augmentation part -0.5745004 magnetization
free energy = -0.208026831178E+03 energy without entropy= -0.208028866070E+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 -88.6320 2 -88.6631 3 -88.6416 4 -88.6735 5 -88.4004
6 -88.3972 7 -88.5509 8 -88.6120 9 -88.5461 10 -89.0253
11 -88.6897 12 -89.0246 13 -88.6233 14 -88.6297 15 -88.6339
16 -88.6463 17 -89.1044 18 -89.1271 19 -88.4982 20 -88.5806
21 -89.0265 22 -88.6221 23 -89.0342 24 -76.0472 25 -76.0031
26 -75.8797 27 -75.8663 28 -75.8641 29 -75.8739 30 -76.8859
31 -32.8873 32 -39.2096 33 -39.1839 34 -39.1862 35 -39.2035
36 -40.1143 37 -40.5603 38 -40.1203
E-fermi : 0.5451 XC(G=0): -5.5872 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3691 2.00000
2 -20.6065 2.00000
3 -20.3382 2.00000
4 -20.2539 2.00000
5 -20.0743 2.00000
6 -20.0678 2.00000
7 -19.5689 2.00000
8 -11.2744 2.00000
9 -10.7966 2.00000
10 -10.2876 2.00000
11 -9.7003 2.00000
12 -9.3490 2.00000
13 -9.2507 2.00000
14 -9.2019 2.00000
15 -8.9851 2.00000
16 -8.8410 2.00000
17 -8.7165 2.00000
18 -8.4808 2.00000
19 -8.1836 2.00000
20 -8.0387 2.00000
21 -8.0312 2.00000
22 -7.8364 2.00000
23 -7.5323 2.00000
24 -7.1960 2.00000
25 -7.0441 2.00000
26 -6.7729 2.00000
27 -6.4980 2.00000
28 -6.3034 2.00000
29 -6.2629 2.00000
30 -5.9063 2.00000
31 -5.6638 2.00000
32 -5.6258 2.00000
33 -5.3482 2.00000
34 -5.2497 2.00000
35 -5.0800 2.00000
36 -4.6663 2.00000
37 -4.6291 2.00000
38 -4.4796 2.00000
39 -4.4279 2.00000
40 -4.0357 2.00000
41 -3.9075 2.00000
42 -3.9014 2.00000
43 -3.8424 2.00000
44 -3.7455 2.00000
45 -3.6416 2.00000
46 -3.5715 2.00000
47 -3.4913 2.00000
48 -3.4749 2.00000
49 -3.3927 2.00000
50 -3.1943 2.00000
51 -2.9873 2.00000
52 -2.9748 2.00000
53 -2.8649 2.00000
54 -2.6283 2.00000
55 -2.4785 2.00000
56 -2.4377 2.00000
57 -2.2202 2.00000
58 -2.1241 2.00000
59 -2.0572 2.00000
60 -1.8992 2.00000
61 -1.6495 2.00000
62 -1.5475 2.00000
63 -1.4684 2.00000
64 -1.4058 2.00000
65 -1.2106 2.00000
66 -1.1379 2.00000
67 -0.8512 2.00000
68 -0.5518 2.00000
69 -0.4627 2.00000
70 -0.2904 2.00000
71 0.0191 2.00127
72 0.3773 1.99851
73 1.3878 -0.00000
74 1.4626 -0.00000
75 1.6197 -0.00000
76 1.6500 -0.00000
77 1.8199 -0.00000
78 1.8635 -0.00000
79 1.9832 -0.00000
80 2.0782 -0.00000
81 2.2007 -0.00000
82 2.4340 -0.00000
83 2.6746 -0.00000
84 2.8486 -0.00000
85 3.0154 -0.00000
86 3.2227 -0.00000
87 3.2908 -0.00000
88 3.3644 -0.00000
89 3.3715 -0.00000
90 3.4355 -0.00000
91 3.6111 -0.00000
92 3.6730 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.3689 2.00000
2 -20.4519 2.00000
3 -20.4435 2.00000
4 -20.3379 2.00000
5 -20.2539 2.00000
6 -19.7160 2.00000
7 -19.7049 2.00000
8 -10.8999 2.00000
9 -10.6883 2.00000
10 -10.5041 2.00000
11 -10.0607 2.00000
12 -9.8961 2.00000
13 -9.4592 2.00000
14 -9.3497 2.00000
15 -9.0256 2.00000
16 -8.6621 2.00000
17 -8.4198 2.00000
18 -8.2745 2.00000
19 -8.2527 2.00000
20 -8.0650 2.00000
21 -7.7911 2.00000
22 -7.4299 2.00000
23 -7.3710 2.00000
24 -7.2287 2.00000
25 -7.0966 2.00000
26 -6.7112 2.00000
27 -6.4042 2.00000
28 -6.3983 2.00000
29 -6.3652 2.00000
30 -6.0127 2.00000
31 -5.8109 2.00000
32 -5.5189 2.00000
33 -5.2774 2.00000
34 -5.0745 2.00000
35 -4.7120 2.00000
36 -4.6038 2.00000
37 -4.2842 2.00000
38 -4.2802 2.00000
39 -4.2209 2.00000
40 -4.0884 2.00000
41 -4.0355 2.00000
42 -3.8636 2.00000
43 -3.8002 2.00000
44 -3.7592 2.00000
45 -3.6725 2.00000
46 -3.6467 2.00000
47 -3.5460 2.00000
48 -3.4774 2.00000
49 -3.2631 2.00000
50 -3.2460 2.00000
51 -2.9832 2.00000
52 -2.8656 2.00000
53 -2.7805 2.00000
54 -2.7252 2.00000
55 -2.6128 2.00000
56 -2.5819 2.00000
57 -2.3756 2.00000
58 -2.2100 2.00000
59 -2.0407 2.00000
60 -2.0384 2.00000
61 -2.0181 2.00000
62 -1.9023 2.00000
63 -1.7546 2.00000
64 -1.5676 2.00000
65 -1.4117 2.00000
66 -1.2107 2.00000
67 -1.1900 2.00000
68 -1.1157 2.00000
69 -1.0695 2.00000
70 -0.7219 2.00000
71 -0.4854 2.00000
72 -0.3888 2.00000
73 1.4367 -0.00000
74 1.5089 -0.00000
75 1.6886 -0.00000
76 1.8187 -0.00000
77 2.1087 -0.00000
78 2.2692 -0.00000
79 2.4014 -0.00000
80 2.8151 -0.00000
81 2.9390 -0.00000
82 3.0248 -0.00000
83 3.2530 -0.00000
84 3.3331 -0.00000
85 3.4656 -0.00000
86 3.5147 -0.00000
87 3.6671 -0.00000
88 3.6863 -0.00000
89 3.8482 -0.00000
90 3.8767 -0.00000
91 3.9579 -0.00000
92 4.2660 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.3687 2.00000
2 -20.5755 2.00000
3 -20.3254 2.00000
4 -20.2647 2.00000
5 -20.0724 2.00000
6 -20.0659 2.00000
7 -19.6118 2.00000
8 -10.8183 2.00000
9 -10.4208 2.00000
10 -10.0077 2.00000
11 -9.6742 2.00000
12 -9.3985 2.00000
13 -9.3081 2.00000
14 -9.2082 2.00000
15 -9.1392 2.00000
16 -9.1235 2.00000
17 -8.9218 2.00000
18 -8.8045 2.00000
19 -8.4850 2.00000
20 -8.2656 2.00000
21 -8.2341 2.00000
22 -7.9213 2.00000
23 -7.6370 2.00000
24 -7.2291 2.00000
25 -7.1077 2.00000
26 -6.9412 2.00000
27 -6.4892 2.00000
28 -6.3478 2.00000
29 -6.1191 2.00000
30 -5.7828 2.00000
31 -5.7519 2.00000
32 -5.7247 2.00000
33 -5.6459 2.00000
34 -5.4056 2.00000
35 -4.9830 2.00000
36 -4.8823 2.00000
37 -4.6976 2.00000
38 -4.5670 2.00000
39 -4.4515 2.00000
40 -4.4433 2.00000
41 -4.4025 2.00000
42 -4.1503 2.00000
43 -3.9483 2.00000
44 -3.7346 2.00000
45 -3.6896 2.00000
46 -3.5502 2.00000
47 -3.4225 2.00000
48 -3.3785 2.00000
49 -3.3088 2.00000
50 -3.0847 2.00000
51 -2.7682 2.00000
52 -2.6838 2.00000
53 -2.6322 2.00000
54 -2.4757 2.00000
55 -2.2821 2.00000
56 -2.0602 2.00000
57 -1.8845 2.00000
58 -1.7586 2.00000
59 -1.6505 2.00000
60 -1.6066 2.00000
61 -1.5565 2.00000
62 -1.2841 2.00000
63 -1.2108 2.00000
64 -1.0953 2.00000
65 -0.9477 2.00000
66 -0.7752 2.00000
67 -0.6919 2.00000
68 -0.6314 2.00000
69 -0.5883 2.00000
70 -0.3709 2.00000
71 -0.2142 2.00000
72 -0.1172 2.00003
73 1.5532 -0.00000
74 1.6167 -0.00000
75 2.0933 -0.00000
76 2.2079 -0.00000
77 2.3196 -0.00000
78 2.3958 -0.00000
79 2.4537 -0.00000
80 2.5071 -0.00000
81 2.6095 -0.00000
82 2.7395 -0.00000
83 2.7893 -0.00000
84 3.0054 -0.00000
85 3.2223 -0.00000
86 3.3299 -0.00000
87 3.4126 -0.00000
88 3.4841 -0.00000
89 3.5598 -0.00000
90 3.8096 -0.00000
91 3.9119 -0.00000
92 3.9551 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.3684 2.00000
2 -20.4281 2.00000
3 -20.4196 2.00000
4 -20.3250 2.00000
5 -20.2646 2.00000
6 -19.7435 2.00000
7 -19.7325 2.00000
8 -10.4846 2.00000
9 -10.2622 2.00000
10 -10.1348 2.00000
11 -9.7795 2.00000
12 -9.7023 2.00000
13 -9.4338 2.00000
14 -9.3396 2.00000
15 -9.1353 2.00000
16 -8.9675 2.00000
17 -8.9258 2.00000
18 -8.9036 2.00000
19 -8.8382 2.00000
20 -8.3409 2.00000
21 -8.3289 2.00000
22 -8.1548 2.00000
23 -7.6495 2.00000
24 -7.1486 2.00000
25 -7.1334 2.00000
26 -6.6194 2.00000
27 -6.3347 2.00000
28 -5.9402 2.00000
29 -5.7228 2.00000
30 -5.6323 2.00000
31 -5.4834 2.00000
32 -5.3541 2.00000
33 -5.3237 2.00000
34 -5.1214 2.00000
35 -4.9202 2.00000
36 -4.7453 2.00000
37 -4.5895 2.00000
38 -4.5019 2.00000
39 -4.3330 2.00000
40 -4.2656 2.00000
41 -4.0659 2.00000
42 -4.0448 2.00000
43 -4.0027 2.00000
44 -3.9641 2.00000
45 -3.7926 2.00000
46 -3.7074 2.00000
47 -3.4454 2.00000
48 -3.3244 2.00000
49 -3.2949 2.00000
50 -3.1582 2.00000
51 -3.1056 2.00000
52 -3.0209 2.00000
53 -2.8865 2.00000
54 -2.7248 2.00000
55 -2.6804 2.00000
56 -2.5270 2.00000
57 -2.3336 2.00000
58 -2.1493 2.00000
59 -2.0633 2.00000
60 -1.9339 2.00000
61 -1.7374 2.00000
62 -1.5073 2.00000
63 -1.4608 2.00000
64 -1.3853 2.00000
65 -1.2495 2.00000
66 -1.0357 2.00000
67 -0.9547 2.00000
68 -0.8534 2.00000
69 -0.6172 2.00000
70 -0.4982 2.00000
71 -0.3667 2.00000
72 -0.0855 2.00008
73 1.7400 -0.00000
74 2.0879 -0.00000
75 2.4525 -0.00000
76 2.5251 -0.00000
77 2.5699 -0.00000
78 2.7393 -0.00000
79 2.7762 -0.00000
80 2.9099 -0.00000
81 3.0354 -0.00000
82 3.1116 -0.00000
83 3.3173 -0.00000
84 3.4637 -0.00000
85 3.5503 -0.00000
86 3.6183 -0.00000
87 3.7951 -0.00000
88 3.9246 -0.00000
89 4.0287 -0.00000
90 4.1152 -0.00000
91 4.1395 -0.00000
92 4.2724 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.051 26.583 0.001 0.001 -0.000 0.002 0.001 -0.000
26.583 37.097 0.001 0.001 -0.000 0.002 0.002 -0.000
0.001 0.001 4.274 -0.000 -0.000 7.970 -0.001 -0.000
0.001 0.001 -0.000 4.274 0.000 -0.001 7.970 0.000
-0.000 -0.000 -0.000 0.000 4.274 -0.000 0.000 7.969
0.002 0.002 7.970 -0.001 -0.000 14.870 -0.001 -0.000
0.001 0.002 -0.001 7.970 0.000 -0.001 14.870 0.000
-0.000 -0.000 -0.000 0.000 7.969 -0.000 0.000 14.869
total augmentation occupancy for first ion, spin component: 1
5.587 -2.095 0.008 0.042 0.005 -0.002 -0.012 -0.002
-2.095 0.899 -0.016 -0.039 -0.002 0.004 0.009 0.001
0.008 -0.016 2.986 0.006 0.004 -0.670 0.000 -0.001
0.042 -0.039 0.006 2.912 -0.005 0.001 -0.654 0.002
0.005 -0.002 0.004 -0.005 2.920 -0.001 0.002 -0.649
-0.002 0.004 -0.670 0.001 -0.001 0.159 -0.001 0.000
-0.012 0.009 0.000 -0.654 0.002 -0.001 0.155 -0.000
-0.002 0.001 -0.001 0.002 -0.649 0.000 -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 54.17790 54.17790 54.17790
Ewald 13360.86554-16118.46490 13361.73675 33.25936 73.08607 -83.28107
Hartree 14812.69368-13594.96346 14704.34198 -5.39020 24.85387 -12.18183
E(xc) -534.04735 -535.00352 -533.02516 0.17264 0.12775 -0.14368
Local -29976.49636 27878.85013-29842.32954 -22.09725 -84.16113 83.16986
n-local 696.50824 693.88348 687.64797 0.68035 0.38763 -4.53752
augment -87.17079 -83.33070 -86.42068 -0.43207 -0.66114 1.13718
Kinetic 1676.06913 1700.50789 1649.34876 -6.04879 -13.35913 15.88388
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.5999907 -4.3431753 -4.5220195 0.1440422 0.2739161 0.0468223
in kB 3.9611233 -6.6168901 -6.8893617 0.2194503 0.4173151 0.0713345
external PRESSURE = -3.1817095 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
-----------------------------------------------------------------------------------------------
0.211E+00 0.930E+02 0.321E+01 -.154E+00 -.933E+02 -.347E+01 -.616E-01 0.326E+00 0.250E+00 0.453E-04 0.437E-03 -.405E-04
-.633E+00 0.102E+02 0.158E+00 0.658E+00 -.102E+02 -.255E+00 -.227E-01 -.640E-01 0.880E-01 0.413E-03 -.595E-03 0.234E-04
0.719E+00 0.912E+02 -.346E+01 -.647E+00 -.916E+02 0.363E+01 -.776E-01 0.385E+00 -.153E+00 0.142E-03 0.495E-03 0.176E-03
0.678E+00 0.781E+01 0.175E+01 -.569E+00 -.788E+01 -.131E+01 -.116E+00 0.861E-01 -.444E+00 0.155E-03 -.210E-03 0.965E-04
0.217E+02 -.317E+03 0.344E+02 -.206E+02 0.319E+03 -.325E+02 -.107E+01 -.175E+01 -.194E+01 0.959E-03 0.118E-02 0.214E-03
-.152E+02 -.322E+03 -.401E+02 0.140E+02 0.324E+03 0.380E+02 0.121E+01 -.230E+01 0.217E+01 0.512E-03 0.126E-02 -.342E-03
-.325E+01 -.168E+03 -.914E+01 0.349E+01 0.168E+03 0.816E+01 -.244E+00 0.234E+00 0.980E+00 0.116E-02 0.629E-03 0.689E-03
-.374E+01 -.183E+03 0.136E+02 0.349E+01 0.183E+03 -.117E+02 0.221E+00 0.415E+00 -.196E+01 0.260E-03 0.488E-03 -.120E-03
-.220E+01 -.761E+02 -.127E+01 0.209E+01 0.767E+02 0.926E+00 0.124E+00 -.644E+00 0.325E+00 0.957E-03 0.318E-04 0.152E-03
0.263E+01 0.190E+03 0.504E+02 -.260E+01 -.188E+03 -.521E+02 -.240E-01 -.147E+01 0.165E+01 -.307E-03 0.270E-03 0.120E-03
0.206E+00 -.839E+02 -.245E+01 -.454E+00 0.836E+02 0.200E+01 0.243E+00 0.393E+00 0.459E+00 0.930E-04 -.379E-04 0.464E-04
0.230E+01 0.188E+03 -.508E+02 -.234E+01 -.186E+03 0.525E+02 0.414E-01 -.128E+01 -.167E+01 -.486E-03 0.103E-02 0.495E-03
0.284E+00 0.934E+02 0.272E+01 -.285E+00 -.937E+02 -.300E+01 -.538E-02 0.256E+00 0.271E+00 0.134E-03 0.153E-03 0.215E-03
0.660E+00 0.127E+02 -.101E+01 -.639E+00 -.125E+02 0.617E+00 -.347E-01 -.137E+00 0.368E+00 0.561E-04 0.285E-04 0.716E-04
-.270E+00 0.934E+02 -.308E+01 0.241E+00 -.937E+02 0.335E+01 0.290E-01 0.302E+00 -.245E+00 0.118E-03 0.978E-04 0.168E-03
-.953E+00 0.116E+02 0.420E+00 0.756E+00 -.114E+02 -.269E+00 0.192E+00 -.179E+00 -.137E+00 0.211E-03 -.617E-03 0.251E-03
-.369E+02 -.252E+03 0.140E+02 0.402E+02 0.250E+03 -.139E+02 -.325E+01 0.172E+01 -.121E+00 0.107E-02 0.862E-03 -.348E-03
0.125E+02 -.121E+03 0.498E+02 -.126E+02 0.119E+03 -.504E+02 0.601E-01 0.119E+01 0.624E+00 -.806E-03 -.220E-03 -.233E-03
-.955E+00 -.167E+03 0.665E+01 0.107E+01 0.167E+03 -.595E+01 -.125E+00 -.463E+00 -.679E+00 0.223E-04 -.603E-04 -.194E-03
0.281E+01 -.717E+02 -.926E+00 -.268E+01 0.721E+02 0.739E+00 -.152E+00 -.474E+00 0.175E+00 0.515E-04 -.394E-03 -.114E-05
0.195E+01 0.189E+03 0.504E+02 -.198E+01 -.187E+03 -.520E+02 0.307E-01 -.140E+01 0.157E+01 0.136E-03 0.399E-03 -.657E-04
0.692E-01 -.754E+02 -.152E+01 0.223E+00 0.753E+02 0.132E+01 -.292E+00 0.915E-01 0.217E+00 -.417E-04 -.107E-03 0.633E-04
0.201E+01 0.190E+03 -.503E+02 -.199E+01 -.188E+03 0.519E+02 -.554E-02 -.142E+01 -.161E+01 -.338E-03 0.716E-03 0.205E-03
-.384E+02 -.429E+03 0.431E+01 0.690E+02 0.448E+03 -.127E+02 -.306E+02 -.191E+02 0.843E+01 -.174E-01 0.651E-02 0.758E-02
0.175E+02 -.631E+03 0.115E+02 -.245E+02 0.653E+03 -.421E+02 0.692E+01 -.217E+02 0.305E+02 0.898E-02 0.258E-02 -.148E-02
-.256E+02 0.617E+03 0.509E+02 0.491E+02 -.638E+03 -.574E+02 -.235E+02 0.209E+02 0.651E+01 -.574E-02 -.216E-03 0.227E-02
-.258E+02 0.612E+03 -.505E+02 0.492E+02 -.632E+03 0.567E+02 -.234E+02 0.207E+02 -.618E+01 -.115E-01 -.112E-02 0.202E-03
-.255E+02 0.617E+03 0.511E+02 0.487E+02 -.639E+03 -.578E+02 -.232E+02 0.214E+02 0.670E+01 -.419E-03 0.180E-02 -.599E-02
-.257E+02 0.617E+03 -.508E+02 0.490E+02 -.638E+03 0.574E+02 -.233E+02 0.213E+02 -.659E+01 -.804E-02 -.810E-05 -.620E-04
-.196E+02 -.652E+03 0.767E+02 0.164E+02 0.665E+03 -.116E+03 0.327E+01 -.126E+02 0.399E+02 0.288E-02 0.111E-01 -.115E-01
0.682E+02 -.227E+03 -.342E+02 -.701E+02 0.224E+03 0.359E+02 0.196E+01 0.291E+01 -.172E+01 0.336E-03 0.168E-02 -.109E-02
0.416E+02 0.107E+03 -.309E+02 -.469E+02 -.108E+03 0.356E+02 0.530E+01 0.741E+00 -.467E+01 0.274E-03 -.429E-04 -.554E-03
0.412E+02 0.106E+03 0.304E+02 -.465E+02 -.107E+03 -.351E+02 0.527E+01 0.736E+00 0.465E+01 -.767E-03 -.834E-04 0.225E-04
0.412E+02 0.106E+03 -.312E+02 -.464E+02 -.107E+03 0.359E+02 0.525E+01 0.649E+00 -.470E+01 -.213E-03 -.606E-04 -.377E-03
0.413E+02 0.106E+03 0.311E+02 -.466E+02 -.107E+03 -.358E+02 0.527E+01 0.665E+00 0.470E+01 -.140E-03 0.152E-04 0.217E-03
0.236E+02 -.104E+03 -.779E+02 -.261E+02 0.105E+03 0.857E+02 0.244E+01 -.470E+00 -.779E+01 -.508E-04 0.473E-03 0.128E-02
-.600E+02 -.129E+03 -.479E+02 0.660E+02 0.131E+03 0.529E+02 -.603E+01 -.247E+01 -.500E+01 -.810E-03 0.474E-03 -.139E-02
0.534E+02 -.741E+02 -.553E+02 -.590E+02 0.753E+02 0.608E+02 0.563E+01 -.122E+01 -.553E+01 -.407E-03 0.377E-03 -.273E-03
-----------------------------------------------------------------------------------------------
0.921E+02 -.264E+02 -.594E+02 0.149E-12 -.938E-12 -.426E-13 -.921E+02 0.264E+02 0.594E+02 -.285E-01 0.294E-01 -.953E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.31788 6.25501 1.97439 -0.004008 -0.001493 -0.012294
1.32441 8.20313 0.64238 0.003375 0.004297 -0.008549
3.22778 6.27604 3.37376 -0.005193 0.001782 0.015941
3.24313 8.23125 4.70144 -0.005910 0.010446 -0.004112
1.22451 14.17738 1.55503 0.007384 -0.003298 0.001193
2.32370 14.25507 4.05761 -0.008306 -0.002985 0.004296
1.31695 11.98801 0.68247 -0.001335 -0.002844 0.006964
3.19459 12.13175 4.71456 -0.026728 0.005938 0.001860
1.31474 10.09685 2.04477 0.007709 0.002539 -0.015253
1.33593 4.26805 0.65981 0.003146 -0.005219 -0.009854
3.25391 10.18210 3.35467 -0.004465 0.006024 0.007653
3.25170 4.28875 4.69882 0.000728 -0.003493 0.001485
5.14581 6.25143 1.99066 -0.005133 -0.015466 -0.005748
5.14807 8.18452 0.65093 -0.013630 0.006758 -0.025264
7.06766 6.25289 3.36943 0.000784 -0.007424 0.022201
7.05924 8.19331 4.71013 -0.003426 -0.009937 0.014875
0.02908 14.03385 3.54914 0.004660 -0.031248 -0.007581
5.17524 12.09373 0.58577 0.003303 -0.011270 -0.004291
7.10970 12.04642 4.66904 -0.013544 0.009193 0.013810
5.14606 10.14433 1.95059 -0.023060 -0.009952 -0.012101
5.16970 4.27459 0.66044 -0.002117 -0.012781 -0.018837
7.03792 10.10977 3.34487 0.000765 0.004103 0.010513
7.08511 4.26730 4.69248 0.005299 -0.001491 0.004396
5.35633 13.43947 1.58446 -0.020969 -0.011906 0.024640
6.66874 15.31768 3.90569 0.005169 0.011806 -0.054167
1.41062 2.96029 1.73243 0.004304 0.006568 -0.015307
3.32491 2.99185 3.61448 0.024747 -0.003680 0.007940
5.23978 2.96180 1.72636 -0.001326 0.005057 0.004306
7.15322 2.95811 3.62142 0.007626 0.019613 0.017529
3.69138 16.01849 1.81221 0.070606 0.017213 0.062303
2.79236 15.16425 2.33887 0.028774 0.035270 0.012381
0.64891 2.88642 2.38391 0.001202 -0.005586 0.005811
2.56243 2.91801 2.96295 0.000158 -0.011467 -0.006289
4.48152 2.90067 2.38426 0.004686 -0.006800 -0.000600
6.39456 2.89508 2.96519 -0.002700 -0.020196 -0.008994
6.39213 15.35030 4.84072 -0.021476 0.030091 0.030614
4.39795 16.30056 2.42797 -0.028832 -0.013915 -0.034955
4.65105 13.56699 2.25146 0.007735 0.015753 -0.026517
-----------------------------------------------------------------------------------
total drift: -0.017971 0.001461 -0.019004
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -208.0268311783 eV
energy without entropy= -208.0288660699 energy(sigma->0) = -208.02750948
d Force = 0.5497617E-04[ 0.464E-04, 0.635E-04] d Energy = 0.6471067E-04-0.973E-05
d Force =-0.2759766E-01[-0.276E-01,-0.276E-01] d Ewald =-0.2759765E-01-0.106E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 115( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.5429181E-04 (-0.2209200E-02)
number of electron 143.9999890 magnetization
augmentation part -0.5745862 magnetization
free energy = -0.208026777443E+03 energy without entropy= -0.208028811384E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 115( 2) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.7112918E-04 (-0.7989748E-04)
number of electron 143.9999890 magnetization
augmentation part -0.5746996 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8987
0.8987
free energy = -0.208026848572E+03 energy without entropy= -0.208028882097E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 115( 3) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) : 0.2313607E-05 (-0.1760260E-05)
number of electron 143.9999890 magnetization
augmentation part -0.5746996 magnetization
free energy = -0.208026846259E+03 energy without entropy= -0.208028879685E+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 -88.6309 2 -88.6622 3 -88.6407 4 -88.6726 5 -88.4002
6 -88.3966 7 -88.5501 8 -88.6116 9 -88.5455 10 -89.0244
11 -88.6892 12 -89.0240 13 -88.6227 14 -88.6290 15 -88.6331
16 -88.6455 17 -89.1044 18 -89.1262 19 -88.4975 20 -88.5798
21 -89.0260 22 -88.6213 23 -89.0337 24 -76.0474 25 -76.0035
26 -75.8788 27 -75.8657 28 -75.8637 29 -75.8737 30 -76.8895
31 -32.8873 32 -39.2062 33 -39.1834 34 -39.1892 35 -39.2021
36 -40.1206 37 -40.5524 38 -40.1099
E-fermi : 0.5459 XC(G=0): -5.5884 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3708 2.00000
2 -20.6060 2.00000
3 -20.3364 2.00000
4 -20.2545 2.00000
5 -20.0735 2.00000
6 -20.0675 2.00000
7 -19.5682 2.00000
8 -11.2738 2.00000
9 -10.7957 2.00000
10 -10.2870 2.00000
11 -9.6997 2.00000
12 -9.3493 2.00000
13 -9.2500 2.00000
14 -9.2017 2.00000
15 -8.9834 2.00000
16 -8.8410 2.00000
17 -8.7161 2.00000
18 -8.4810 2.00000
19 -8.1829 2.00000
20 -8.0386 2.00000
21 -8.0310 2.00000
22 -7.8358 2.00000
23 -7.5317 2.00000
24 -7.1956 2.00000
25 -7.0430 2.00000
26 -6.7720 2.00000
27 -6.4974 2.00000
28 -6.3026 2.00000
29 -6.2623 2.00000
30 -5.9059 2.00000
31 -5.6633 2.00000
32 -5.6265 2.00000
33 -5.3476 2.00000
34 -5.2497 2.00000
35 -5.0798 2.00000
36 -4.6666 2.00000
37 -4.6318 2.00000
38 -4.4793 2.00000
39 -4.4290 2.00000
40 -4.0359 2.00000
41 -3.9066 2.00000
42 -3.9008 2.00000
43 -3.8428 2.00000
44 -3.7455 2.00000
45 -3.6411 2.00000
46 -3.5709 2.00000
47 -3.4908 2.00000
48 -3.4742 2.00000
49 -3.3918 2.00000
50 -3.1935 2.00000
51 -2.9868 2.00000
52 -2.9742 2.00000
53 -2.8644 2.00000
54 -2.6278 2.00000
55 -2.4777 2.00000
56 -2.4371 2.00000
57 -2.2192 2.00000
58 -2.1238 2.00000
59 -2.0567 2.00000
60 -1.8983 2.00000
61 -1.6489 2.00000
62 -1.5463 2.00000
63 -1.4677 2.00000
64 -1.4056 2.00000
65 -1.2098 2.00000
66 -1.1371 2.00000
67 -0.8502 2.00000
68 -0.5504 2.00000
69 -0.4617 2.00000
70 -0.2898 2.00000
71 0.0192 2.00125
72 0.3781 1.99854
73 1.3883 -0.00000
74 1.4636 -0.00000
75 1.6207 -0.00000
76 1.6505 -0.00000
77 1.8206 -0.00000
78 1.8645 -0.00000
79 1.9836 -0.00000
80 2.0787 -0.00000
81 2.2012 -0.00000
82 2.4341 -0.00000
83 2.6750 -0.00000
84 2.8493 -0.00000
85 3.0164 -0.00000
86 3.2233 -0.00000
87 3.2917 -0.00000
88 3.3653 -0.00000
89 3.3721 -0.00000
90 3.4357 -0.00000
91 3.6105 -0.00000
92 3.6733 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.3705 2.00000
2 -20.4506 2.00000
3 -20.4438 2.00000
4 -20.3362 2.00000
5 -20.2545 2.00000
6 -19.7152 2.00000
7 -19.7044 2.00000
8 -10.8993 2.00000
9 -10.6876 2.00000
10 -10.5030 2.00000
11 -10.0598 2.00000
12 -9.8958 2.00000
13 -9.4599 2.00000
14 -9.3486 2.00000
15 -9.0255 2.00000
16 -8.6604 2.00000
17 -8.4208 2.00000
18 -8.2736 2.00000
19 -8.2527 2.00000
20 -8.0647 2.00000
21 -7.7907 2.00000
22 -7.4292 2.00000
23 -7.3703 2.00000
24 -7.2284 2.00000
25 -7.0962 2.00000
26 -6.7096 2.00000
27 -6.4037 2.00000
28 -6.3975 2.00000
29 -6.3647 2.00000
30 -6.0124 2.00000
31 -5.8105 2.00000
32 -5.5200 2.00000
33 -5.2769 2.00000
34 -5.0745 2.00000
35 -4.7123 2.00000
36 -4.6072 2.00000
37 -4.2837 2.00000
38 -4.2796 2.00000
39 -4.2203 2.00000
40 -4.0878 2.00000
41 -4.0359 2.00000
42 -3.8632 2.00000
43 -3.7997 2.00000
44 -3.7586 2.00000
45 -3.6723 2.00000
46 -3.6465 2.00000
47 -3.5456 2.00000
48 -3.4774 2.00000
49 -3.2623 2.00000
50 -3.2455 2.00000
51 -2.9827 2.00000
52 -2.8649 2.00000
53 -2.7796 2.00000
54 -2.7248 2.00000
55 -2.6123 2.00000
56 -2.5815 2.00000
57 -2.3750 2.00000
58 -2.2090 2.00000
59 -2.0400 2.00000
60 -2.0377 2.00000
61 -2.0173 2.00000
62 -1.9020 2.00000
63 -1.7538 2.00000
64 -1.5670 2.00000
65 -1.4106 2.00000
66 -1.2106 2.00000
67 -1.1894 2.00000
68 -1.1146 2.00000
69 -1.0693 2.00000
70 -0.7214 2.00000
71 -0.4841 2.00000
72 -0.3872 2.00000
73 1.4369 -0.00000
74 1.5098 -0.00000
75 1.6891 -0.00000
76 1.8194 -0.00000
77 2.1095 -0.00000
78 2.2702 -0.00000
79 2.4027 -0.00000
80 2.8154 -0.00000
81 2.9392 -0.00000
82 3.0252 -0.00000
83 3.2537 -0.00000
84 3.3337 -0.00000
85 3.4666 -0.00000
86 3.5156 -0.00000
87 3.6679 -0.00000
88 3.6868 -0.00000
89 3.8489 -0.00000
90 3.8767 -0.00000
91 3.9589 -0.00000
92 4.2668 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.3704 2.00000
2 -20.5750 2.00000
3 -20.3231 2.00000
4 -20.2658 2.00000
5 -20.0716 2.00000
6 -20.0656 2.00000
7 -19.6110 2.00000
8 -10.8176 2.00000
9 -10.4198 2.00000
10 -10.0070 2.00000
11 -9.6736 2.00000
12 -9.3980 2.00000
13 -9.3077 2.00000
14 -9.2076 2.00000
15 -9.1386 2.00000
16 -9.1230 2.00000
17 -8.9210 2.00000
18 -8.8043 2.00000
19 -8.4841 2.00000
20 -8.2657 2.00000
21 -8.2340 2.00000
22 -7.9216 2.00000
23 -7.6360 2.00000
24 -7.2285 2.00000
25 -7.1072 2.00000
26 -6.9407 2.00000
27 -6.4884 2.00000
28 -6.3471 2.00000
29 -6.1187 2.00000
30 -5.7823 2.00000
31 -5.7513 2.00000
32 -5.7245 2.00000
33 -5.6462 2.00000
34 -5.4056 2.00000
35 -4.9829 2.00000
36 -4.8824 2.00000
37 -4.6978 2.00000
38 -4.5693 2.00000
39 -4.4511 2.00000
40 -4.4428 2.00000
41 -4.4029 2.00000
42 -4.1500 2.00000
43 -3.9482 2.00000
44 -3.7342 2.00000
45 -3.6891 2.00000
46 -3.5501 2.00000
47 -3.4221 2.00000
48 -3.3776 2.00000
49 -3.3090 2.00000
50 -3.0839 2.00000
51 -2.7672 2.00000
52 -2.6835 2.00000
53 -2.6319 2.00000
54 -2.4749 2.00000
55 -2.2809 2.00000
56 -2.0596 2.00000
57 -1.8837 2.00000
58 -1.7579 2.00000
59 -1.6496 2.00000
60 -1.6059 2.00000
61 -1.5559 2.00000
62 -1.2831 2.00000
63 -1.2102 2.00000
64 -1.0951 2.00000
65 -0.9469 2.00000
66 -0.7740 2.00000
67 -0.6914 2.00000
68 -0.6306 2.00000
69 -0.5876 2.00000
70 -0.3707 2.00000
71 -0.2136 2.00000
72 -0.1166 2.00003
73 1.5538 -0.00000
74 1.6172 -0.00000
75 2.0940 -0.00000
76 2.2088 -0.00000
77 2.3199 -0.00000
78 2.3963 -0.00000
79 2.4544 -0.00000
80 2.5081 -0.00000
81 2.6102 -0.00000
82 2.7403 -0.00000
83 2.7901 -0.00000
84 3.0056 -0.00000
85 3.2228 -0.00000
86 3.3306 -0.00000
87 3.4131 -0.00000
88 3.4847 -0.00000
89 3.5605 -0.00000
90 3.8095 -0.00000
91 3.9127 -0.00000
92 3.9560 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.3700 2.00000
2 -20.4268 2.00000
3 -20.4198 2.00000
4 -20.3228 2.00000
5 -20.2656 2.00000
6 -19.7426 2.00000
7 -19.7320 2.00000
8 -10.4840 2.00000
9 -10.2614 2.00000
10 -10.1338 2.00000
11 -9.7784 2.00000
12 -9.7022 2.00000
13 -9.4341 2.00000
14 -9.3384 2.00000
15 -9.1352 2.00000
16 -8.9668 2.00000
17 -8.9250 2.00000
18 -8.9027 2.00000
19 -8.8377 2.00000
20 -8.3406 2.00000
21 -8.3284 2.00000
22 -8.1560 2.00000
23 -7.6484 2.00000
24 -7.1479 2.00000
25 -7.1329 2.00000
26 -6.6191 2.00000
27 -6.3341 2.00000
28 -5.9391 2.00000
29 -5.7223 2.00000
30 -5.6319 2.00000
31 -5.4839 2.00000
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34 -5.1217 2.00000
35 -4.9202 2.00000
36 -4.7451 2.00000
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38 -4.5022 2.00000
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47 -3.4456 2.00000
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49 -3.2942 2.00000
50 -3.1578 2.00000
51 -3.1049 2.00000
52 -3.0203 2.00000
53 -2.8857 2.00000
54 -2.7241 2.00000
55 -2.6796 2.00000
56 -2.5266 2.00000
57 -2.3329 2.00000
58 -2.1491 2.00000
59 -2.0626 2.00000
60 -1.9329 2.00000
61 -1.7369 2.00000
62 -1.5062 2.00000
63 -1.4601 2.00000
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66 -1.0346 2.00000
67 -0.9539 2.00000
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69 -0.6167 2.00000
70 -0.4972 2.00000
71 -0.3663 2.00000
72 -0.0849 2.00008
73 1.7405 -0.00000
74 2.0890 -0.00000
75 2.4536 -0.00000
76 2.5257 -0.00000
77 2.5705 -0.00000
78 2.7400 -0.00000
79 2.7767 -0.00000
80 2.9106 -0.00000
81 3.0361 -0.00000
82 3.1125 -0.00000
83 3.3172 -0.00000
84 3.4647 -0.00000
85 3.5508 -0.00000
86 3.6189 -0.00000
87 3.7959 -0.00000
88 3.9250 -0.00000
89 4.0293 -0.00000
90 4.1160 -0.00000
91 4.1399 -0.00000
92 4.2729 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.050 26.582 0.001 0.001 -0.000 0.002 0.001 -0.000
26.582 37.097 0.001 0.001 -0.000 0.002 0.002 -0.000
0.001 0.001 4.274 -0.000 -0.000 7.970 -0.001 -0.000
0.001 0.001 -0.000 4.274 0.000 -0.001 7.970 0.000
-0.000 -0.000 -0.000 0.000 4.274 -0.000 0.000 7.969
0.002 0.002 7.970 -0.001 -0.000 14.870 -0.001 -0.000
0.001 0.002 -0.001 7.970 0.000 -0.001 14.870 0.000
-0.000 -0.000 -0.000 0.000 7.969 -0.000 0.000 14.869
total augmentation occupancy for first ion, spin component: 1
5.585 -2.094 0.008 0.042 0.005 -0.002 -0.012 -0.002
-2.094 0.898 -0.015 -0.039 -0.002 0.004 0.009 0.001
0.008 -0.015 2.985 0.007 0.003 -0.670 0.000 -0.001
0.042 -0.039 0.007 2.911 -0.005 0.001 -0.654 0.001
0.005 -0.002 0.003 -0.005 2.920 -0.001 0.002 -0.649
-0.002 0.004 -0.670 0.001 -0.001 0.159 -0.001 0.000
-0.012 0.009 0.000 -0.654 0.002 -0.001 0.155 -0.000
-0.002 0.001 -0.001 0.001 -0.649 0.000 -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 54.17790 54.17790 54.17790
Ewald 13361.15297-16118.57349 13361.61291 33.21826 73.27154 -83.13578
Hartree 14812.91504-13595.14804 14704.44986 -5.41310 24.92194 -12.15568
E(xc) -534.04457 -535.00043 -533.02321 0.17205 0.12943 -0.14396
Local -29977.00393 27879.16002-29842.34310 -22.05179 -84.36513 83.01010
n-local 696.53658 693.87223 687.65682 0.67830 0.38104 -4.51142
augment -87.17313 -83.33170 -86.41977 -0.42993 -0.66450 1.13416
Kinetic 1676.02234 1700.49881 1649.36973 -6.01556 -13.41858 15.84015
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.5831949 -4.3447086 -4.5188575 0.1582187 0.2557451 0.0375553
in kB 3.9355346 -6.6192261 -6.8845444 0.2410484 0.3896314 0.0572160
external PRESSURE = -3.1894120 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
-----------------------------------------------------------------------------------------------
0.220E+00 0.930E+02 0.322E+01 -.162E+00 -.933E+02 -.348E+01 -.631E-01 0.330E+00 0.246E+00 0.405E-04 0.827E-03 -.100E-03
-.645E+00 0.103E+02 0.163E+00 0.669E+00 -.102E+02 -.260E+00 -.204E-01 -.732E-01 0.865E-01 0.825E-03 -.120E-02 0.441E-04
0.723E+00 0.912E+02 -.347E+01 -.653E+00 -.916E+02 0.364E+01 -.776E-01 0.387E+00 -.150E+00 0.245E-03 0.862E-03 0.293E-03
0.679E+00 0.782E+01 0.175E+01 -.570E+00 -.789E+01 -.131E+01 -.117E+00 0.831E-01 -.445E+00 0.251E-03 -.322E-03 0.189E-03
0.217E+02 -.317E+03 0.344E+02 -.206E+02 0.319E+03 -.325E+02 -.107E+01 -.175E+01 -.194E+01 0.158E-02 0.141E-02 0.527E-03
-.152E+02 -.322E+03 -.401E+02 0.140E+02 0.324E+03 0.380E+02 0.121E+01 -.230E+01 0.217E+01 0.962E-03 0.153E-02 -.766E-03
-.328E+01 -.168E+03 -.917E+01 0.352E+01 0.168E+03 0.819E+01 -.232E+00 0.240E+00 0.994E+00 0.221E-02 0.135E-02 0.149E-02
-.374E+01 -.183E+03 0.136E+02 0.349E+01 0.183E+03 -.117E+02 0.218E+00 0.420E+00 -.196E+01 0.590E-03 0.105E-02 -.369E-03
-.224E+01 -.761E+02 -.127E+01 0.212E+01 0.767E+02 0.930E+00 0.132E+00 -.636E+00 0.324E+00 0.191E-02 0.366E-03 0.273E-03
0.264E+01 0.190E+03 0.504E+02 -.262E+01 -.188E+03 -.521E+02 -.269E-01 -.147E+01 0.164E+01 -.703E-03 0.708E-03 -.220E-04
0.203E+00 -.840E+02 -.244E+01 -.448E+00 0.836E+02 0.199E+01 0.240E+00 0.395E+00 0.459E+00 0.196E-03 0.208E-03 0.676E-04
0.233E+01 0.188E+03 -.508E+02 -.237E+01 -.186E+03 0.525E+02 0.416E-01 -.128E+01 -.167E+01 -.780E-03 0.985E-03 0.218E-03
0.283E+00 0.934E+02 0.271E+01 -.283E+00 -.937E+02 -.299E+01 -.453E-02 0.250E+00 0.275E+00 0.285E-03 0.173E-03 0.518E-03
0.668E+00 0.127E+02 -.100E+01 -.648E+00 -.125E+02 0.608E+00 -.359E-01 -.130E+00 0.367E+00 0.971E-04 0.195E-03 0.116E-03
-.268E+00 0.934E+02 -.309E+01 0.240E+00 -.937E+02 0.335E+01 0.289E-01 0.302E+00 -.245E+00 0.265E-03 0.332E-04 0.291E-03
-.952E+00 0.116E+02 0.411E+00 0.755E+00 -.114E+02 -.261E+00 0.194E+00 -.187E+00 -.132E+00 0.432E-03 -.118E-02 0.531E-03
-.369E+02 -.252E+03 0.140E+02 0.402E+02 0.250E+03 -.139E+02 -.326E+01 0.173E+01 -.122E+00 0.109E-02 0.179E-02 -.684E-03
0.126E+02 -.121E+03 0.498E+02 -.127E+02 0.119E+03 -.504E+02 0.678E-01 0.118E+01 0.615E+00 -.130E-02 0.219E-03 -.868E-04
-.904E+00 -.167E+03 0.669E+01 0.102E+01 0.167E+03 -.599E+01 -.144E+00 -.463E+00 -.689E+00 -.296E-03 0.113E-03 -.379E-03
0.281E+01 -.717E+02 -.930E+00 -.269E+01 0.721E+02 0.741E+00 -.148E+00 -.478E+00 0.176E+00 0.151E-03 -.415E-03 0.364E-04
0.193E+01 0.189E+03 0.504E+02 -.196E+01 -.187E+03 -.520E+02 0.318E-01 -.140E+01 0.157E+01 0.294E-03 0.475E-03 -.131E-03
0.951E-01 -.754E+02 -.152E+01 0.201E+00 0.753E+02 0.132E+01 -.299E+00 0.986E-01 0.217E+00 -.217E-03 0.128E-03 0.840E-04
0.202E+01 0.190E+03 -.503E+02 -.201E+01 -.188E+03 0.519E+02 -.855E-02 -.142E+01 -.161E+01 -.605E-03 0.806E-03 -.104E-04
-.383E+02 -.429E+03 0.419E+01 0.690E+02 0.448E+03 -.125E+02 -.307E+02 -.190E+02 0.836E+01 -.355E-01 0.125E-01 0.163E-01
0.175E+02 -.631E+03 0.116E+02 -.245E+02 0.652E+03 -.422E+02 0.695E+01 -.216E+02 0.306E+02 0.172E-01 0.300E-02 -.459E-02
-.256E+02 0.617E+03 0.509E+02 0.490E+02 -.638E+03 -.574E+02 -.235E+02 0.209E+02 0.651E+01 -.122E-01 -.664E-03 0.512E-02
-.258E+02 0.611E+03 -.506E+02 0.492E+02 -.632E+03 0.567E+02 -.234E+02 0.207E+02 -.618E+01 -.222E-01 -.299E-02 0.320E-03
-.255E+02 0.617E+03 0.512E+02 0.488E+02 -.639E+03 -.579E+02 -.232E+02 0.214E+02 0.671E+01 -.886E-03 0.312E-02 -.119E-01
-.257E+02 0.617E+03 -.508E+02 0.490E+02 -.638E+03 0.574E+02 -.233E+02 0.213E+02 -.659E+01 -.164E-01 -.406E-03 -.352E-03
-.197E+02 -.653E+03 0.766E+02 0.166E+02 0.665E+03 -.116E+03 0.323E+01 -.126E+02 0.399E+02 0.482E-02 0.202E-01 -.214E-01
0.683E+02 -.227E+03 -.342E+02 -.702E+02 0.224E+03 0.360E+02 0.196E+01 0.290E+01 -.172E+01 -.253E-03 0.170E-02 -.139E-02
0.415E+02 0.107E+03 -.309E+02 -.468E+02 -.108E+03 0.356E+02 0.529E+01 0.741E+00 -.467E+01 0.148E-03 -.102E-03 -.678E-03
0.412E+02 0.106E+03 0.304E+02 -.465E+02 -.107E+03 -.351E+02 0.527E+01 0.739E+00 0.465E+01 -.677E-03 -.153E-03 0.661E-03
0.412E+02 0.106E+03 -.312E+02 -.464E+02 -.107E+03 0.360E+02 0.526E+01 0.648E+00 -.470E+01 -.644E-03 -.138E-03 -.374E-03
0.413E+02 0.106E+03 0.311E+02 -.466E+02 -.107E+03 -.358E+02 0.527E+01 0.667E+00 0.470E+01 0.553E-04 0.156E-04 0.687E-03
0.236E+02 -.104E+03 -.780E+02 -.260E+02 0.105E+03 0.859E+02 0.244E+01 -.483E+00 -.780E+01 0.147E-03 0.563E-03 0.142E-02
-.599E+02 -.129E+03 -.479E+02 0.659E+02 0.131E+03 0.528E+02 -.601E+01 -.246E+01 -.498E+01 -.967E-03 0.835E-03 -.197E-02
0.533E+02 -.742E+02 -.552E+02 -.589E+02 0.754E+02 0.606E+02 0.562E+01 -.123E+01 -.550E+01 -.144E-03 0.431E-03 -.918E-03
-----------------------------------------------------------------------------------------------
0.922E+02 -.265E+02 -.594E+02 -.711E-13 0.568E-13 0.497E-13 -.921E+02 0.264E+02 0.594E+02 -.599E-01 0.479E-01 -.169E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.31765 6.25498 1.97428 -0.004490 -0.000108 -0.014499
1.32401 8.20347 0.64226 0.005537 -0.001191 -0.009213
3.22755 6.27571 3.37366 -0.006481 0.004737 0.017406
3.24281 8.23135 4.70117 -0.007140 0.008346 -0.004885
1.22482 14.17736 1.55507 0.005823 -0.006419 0.001355
2.32364 14.25515 4.05801 -0.008043 -0.003748 0.005232
1.31559 11.98757 0.68182 0.008529 -0.000932 0.016716
3.19407 12.13128 4.71507 -0.032051 0.010714 -0.000969
1.31416 10.09665 2.04482 0.009338 0.007033 -0.018361
1.33622 4.26793 0.65979 0.000970 -0.004500 -0.010418
3.25353 10.18215 3.35436 -0.004352 0.006377 0.009582
3.25188 4.28869 4.69889 0.001655 -0.004289 0.000343
5.14556 6.25165 1.99037 -0.003664 -0.020835 -0.001924
5.14780 8.18425 0.65075 -0.014998 0.012121 -0.025979
7.06736 6.25292 3.36945 0.001939 -0.006896 0.021027
7.05889 8.19370 4.70984 -0.002074 -0.015676 0.018129
0.02909 14.03415 3.54934 0.004353 -0.030444 -0.008098
5.17450 12.09364 0.58592 0.012993 -0.015821 -0.009810
7.10934 12.04643 4.66887 -0.026099 0.008449 0.007781
5.14567 10.14422 1.95050 -0.020983 -0.011325 -0.012581
5.16988 4.27449 0.66045 -0.001551 -0.014026 -0.016916
7.03771 10.10961 3.34466 -0.002568 0.008527 0.011508
7.08532 4.26726 4.69245 0.005265 -0.001258 0.005245
5.35729 13.43922 1.58415 -0.049430 -0.002653 0.051193
6.66819 15.31777 3.90568 0.013805 0.010507 -0.076873
1.41098 2.96025 1.73234 -0.000049 0.004569 -0.010069
3.32559 2.99190 3.61446 0.022700 -0.005016 0.008908
5.23993 2.96172 1.72665 0.008918 0.008593 -0.006865
7.15376 2.95809 3.62140 0.006054 0.018500 0.015385
3.69154 16.01805 1.81304 0.118903 0.045622 0.076709
2.79279 15.16417 2.33899 0.008853 0.018933 0.022970
0.64935 2.88639 2.38423 0.006023 -0.004626 0.001336
2.56320 2.91755 2.96290 0.000116 -0.010442 -0.005397
4.48202 2.90091 2.38444 -0.004172 -0.008024 0.007201
6.39503 2.89467 2.96517 -0.001070 -0.019366 -0.007353
6.39255 15.35179 4.84043 -0.027078 0.029184 0.052399
4.39885 16.30019 2.42940 -0.058981 -0.026114 -0.061385
4.65058 13.56821 2.25052 0.033505 0.011497 -0.048828
-----------------------------------------------------------------------------------
total drift: -0.026365 0.005234 -0.019909
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -208.0268462586 eV
energy without entropy= -208.0288796845 energy(sigma->0) = -208.02752407
d Force = 0.1575739E-04[-0.613E-04, 0.928E-04] d Energy = 0.1508027E-04 0.677E-06
d Force =-0.5500282E-01[-0.549E-01,-0.551E-01] d Ewald =-0.5500270E-01-0.122E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 116( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1837180E-03 (-0.8704688E-02)
number of electron 143.9999890 magnetization
augmentation part -0.5744277 magnetization
free energy = -0.208027032290E+03 energy without entropy= -0.208029063974E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 116( 2) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.2694355E-03 (-0.2997482E-03)
number of electron 143.9999890 magnetization
augmentation part -0.5744863 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9168
0.9168
free energy = -0.208027301726E+03 energy without entropy= -0.208029332806E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 116( 3) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) : 0.5695876E-05 (-0.7190656E-05)
number of electron 143.9999890 magnetization
augmentation part -0.5744863 magnetization
free energy = -0.208027296030E+03 energy without entropy= -0.208029327041E+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 -88.6296 2 -88.6612 3 -88.6395 4 -88.6716 5 -88.4005
6 -88.3961 7 -88.5493 8 -88.6112 9 -88.5446 10 -89.0232
11 -88.6885 12 -89.0233 13 -88.6215 14 -88.6281 15 -88.6321
16 -88.6445 17 -89.1039 18 -89.1256 19 -88.4968 20 -88.5786
21 -89.0254 22 -88.6201 23 -89.0328 24 -76.0466 25 -76.0028
26 -75.8780 27 -75.8662 28 -75.8632 29 -75.8742 30 -76.8919
31 -32.8895 32 -39.2009 33 -39.1803 34 -39.1922 35 -39.1975
36 -40.1108 37 -40.5703 38 -40.1093
E-fermi : 0.5471 XC(G=0): -5.5895 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3800 2.00000
2 -20.6051 2.00000
3 -20.3341 2.00000
4 -20.2499 2.00000
5 -20.0723 2.00000
6 -20.0668 2.00000
7 -19.5673 2.00000
8 -11.2731 2.00000
9 -10.7947 2.00000
10 -10.2869 2.00000
11 -9.7021 2.00000
12 -9.3544 2.00000
13 -9.2491 2.00000
14 -9.2021 2.00000
15 -8.9824 2.00000
16 -8.8409 2.00000
17 -8.7154 2.00000
18 -8.4797 2.00000
19 -8.1827 2.00000
20 -8.0372 2.00000
21 -8.0301 2.00000
22 -7.8345 2.00000
23 -7.5315 2.00000
24 -7.1948 2.00000
25 -7.0417 2.00000
26 -6.7710 2.00000
27 -6.4968 2.00000
28 -6.3013 2.00000
29 -6.2615 2.00000
30 -5.9055 2.00000
31 -5.6627 2.00000
32 -5.6265 2.00000
33 -5.3466 2.00000
34 -5.2494 2.00000
35 -5.0795 2.00000
36 -4.6661 2.00000
37 -4.6340 2.00000
38 -4.4790 2.00000
39 -4.4297 2.00000
40 -4.0354 2.00000
41 -3.9056 2.00000
42 -3.9006 2.00000
43 -3.8432 2.00000
44 -3.7446 2.00000
45 -3.6404 2.00000
46 -3.5704 2.00000
47 -3.4905 2.00000
48 -3.4735 2.00000
49 -3.3902 2.00000
50 -3.1925 2.00000
51 -2.9864 2.00000
52 -2.9733 2.00000
53 -2.8642 2.00000
54 -2.6270 2.00000
55 -2.4766 2.00000
56 -2.4364 2.00000
57 -2.2180 2.00000
58 -2.1233 2.00000
59 -2.0560 2.00000
60 -1.8972 2.00000
61 -1.6482 2.00000
62 -1.5446 2.00000
63 -1.4668 2.00000
64 -1.4054 2.00000
65 -1.2091 2.00000
66 -1.1360 2.00000
67 -0.8493 2.00000
68 -0.5487 2.00000
69 -0.4609 2.00000
70 -0.2893 2.00000
71 0.0192 2.00122
72 0.3794 1.99857
73 1.3889 -0.00000
74 1.4648 -0.00000
75 1.6223 -0.00000
76 1.6507 -0.00000
77 1.8213 -0.00000
78 1.8661 -0.00000
79 1.9840 -0.00000
80 2.0792 -0.00000
81 2.2018 -0.00000
82 2.4343 -0.00000
83 2.6752 -0.00000
84 2.8501 -0.00000
85 3.0175 -0.00000
86 3.2239 -0.00000
87 3.2929 -0.00000
88 3.3663 -0.00000
89 3.3733 -0.00000
90 3.4361 -0.00000
91 3.6112 -0.00000
92 3.6737 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.3797 2.00000
2 -20.4486 2.00000
3 -20.4439 2.00000
4 -20.3339 2.00000
5 -20.2500 2.00000
6 -19.7141 2.00000
7 -19.7035 2.00000
8 -10.8989 2.00000
9 -10.6867 2.00000
10 -10.5017 2.00000
11 -10.0592 2.00000
12 -9.8970 2.00000
13 -9.4670 2.00000
14 -9.3486 2.00000
15 -9.0254 2.00000
16 -8.6589 2.00000
17 -8.4194 2.00000
18 -8.2723 2.00000
19 -8.2528 2.00000
20 -8.0649 2.00000
21 -7.7892 2.00000
22 -7.4284 2.00000
23 -7.3691 2.00000
24 -7.2281 2.00000
25 -7.0953 2.00000
26 -6.7076 2.00000
27 -6.4030 2.00000
28 -6.3967 2.00000
29 -6.3641 2.00000
30 -6.0118 2.00000
31 -5.8098 2.00000
32 -5.5205 2.00000
33 -5.2764 2.00000
34 -5.0738 2.00000
35 -4.7125 2.00000
36 -4.6100 2.00000
37 -4.2833 2.00000
38 -4.2791 2.00000
39 -4.2191 2.00000
40 -4.0867 2.00000
41 -4.0363 2.00000
42 -3.8630 2.00000
43 -3.7994 2.00000
44 -3.7581 2.00000
45 -3.6716 2.00000
46 -3.6456 2.00000
47 -3.5445 2.00000
48 -3.4770 2.00000
49 -3.2618 2.00000
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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
19.050 26.582 0.001 0.001 -0.000 0.002 0.001 -0.000
26.582 37.097 0.001 0.001 -0.000 0.002 0.002 -0.000
0.001 0.001 4.274 -0.000 -0.000 7.970 -0.000 -0.000
0.001 0.001 -0.000 4.274 0.000 -0.000 7.970 0.000
-0.000 -0.000 -0.000 0.000 4.274 -0.000 0.000 7.969
0.002 0.002 7.970 -0.000 -0.000 14.870 -0.001 -0.000
0.001 0.002 -0.000 7.970 0.000 -0.001 14.870 0.000
-0.000 -0.000 -0.000 0.000 7.969 -0.000 0.000 14.869
total augmentation occupancy for first ion, spin component: 1
5.583 -2.093 0.007 0.042 0.005 -0.002 -0.012 -0.002
-2.093 0.898 -0.015 -0.039 -0.002 0.003 0.009 0.001
0.007 -0.015 2.984 0.007 0.003 -0.669 0.000 -0.001
0.042 -0.039 0.007 2.910 -0.005 0.001 -0.653 0.001
0.005 -0.002 0.003 -0.005 2.918 -0.001 0.002 -0.649
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-0.012 0.009 0.000 -0.653 0.002 -0.001 0.155 -0.000
-0.002 0.001 -0.001 0.001 -0.649 0.000 -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 54.17790 54.17790 54.17790
Ewald 13361.48047-16118.41646 13361.02368 33.03880 73.76308 -82.75455
Hartree 14812.99025-13595.04639 14704.27355 -5.50449 25.10170 -12.05387
E(xc) -534.04287 -534.99864 -533.02326 0.17106 0.13305 -0.14368
Local -29977.34553 27878.92906-29841.64124 -21.80839 -84.90820 82.59725
n-local 696.54632 693.85344 687.65085 0.66786 0.35354 -4.50110
augment -87.17474 -83.32944 -86.41291 -0.42655 -0.67121 1.12816
Kinetic 1675.96060 1700.49422 1649.43252 -5.96345 -13.53486 15.76657
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.5924075 -4.3363011 -4.5189017 0.1748527 0.2371086 0.0387619
in kB 3.9495702 -6.6064171 -6.8846118 0.2663906 0.3612384 0.0590544
external PRESSURE = -3.1804862 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
-----------------------------------------------------------------------------------------------
0.236E+00 0.929E+02 0.323E+01 -.176E+00 -.933E+02 -.349E+01 -.649E-01 0.336E+00 0.245E+00 0.817E-04 0.833E-03 0.298E-04
-.660E+00 0.103E+02 0.163E+00 0.683E+00 -.102E+02 -.258E+00 -.167E-01 -.844E-01 0.850E-01 0.113E-02 -.188E-02 0.381E-03
0.732E+00 0.912E+02 -.347E+01 -.664E+00 -.916E+02 0.363E+01 -.761E-01 0.392E+00 -.151E+00 0.332E-03 0.925E-03 0.202E-03
0.684E+00 0.783E+01 0.176E+01 -.575E+00 -.790E+01 -.132E+01 -.118E+00 0.777E-01 -.444E+00 0.375E-03 -.706E-03 0.169E-03
0.216E+02 -.317E+03 0.344E+02 -.205E+02 0.319E+03 -.324E+02 -.106E+01 -.176E+01 -.193E+01 0.163E-02 0.594E-03 0.551E-03
-.152E+02 -.322E+03 -.401E+02 0.139E+02 0.324E+03 0.379E+02 0.121E+01 -.230E+01 0.216E+01 0.108E-02 0.846E-03 -.535E-03
-.332E+01 -.168E+03 -.922E+01 0.356E+01 0.168E+03 0.823E+01 -.218E+00 0.252E+00 0.101E+01 0.245E-02 0.175E-02 0.210E-02
-.376E+01 -.183E+03 0.136E+02 0.350E+01 0.183E+03 -.117E+02 0.223E+00 0.424E+00 -.196E+01 0.113E-02 0.102E-02 -.772E-03
-.229E+01 -.761E+02 -.130E+01 0.215E+01 0.768E+02 0.949E+00 0.142E+00 -.629E+00 0.328E+00 0.227E-02 0.379E-03 0.870E-03
0.266E+01 0.190E+03 0.505E+02 -.263E+01 -.188E+03 -.521E+02 -.309E-01 -.147E+01 0.164E+01 -.937E-03 0.354E-03 0.512E-03
0.194E+00 -.840E+02 -.242E+01 -.438E+00 0.836E+02 0.198E+01 0.238E+00 0.397E+00 0.460E+00 0.440E-03 0.247E-03 0.189E-03
0.239E+01 0.188E+03 -.508E+02 -.242E+01 -.186E+03 0.525E+02 0.412E-01 -.128E+01 -.167E+01 -.180E-02 0.130E-02 0.373E-03
0.276E+00 0.934E+02 0.270E+01 -.277E+00 -.937E+02 -.298E+01 -.204E-02 0.246E+00 0.282E+00 0.587E-03 0.445E-03 0.903E-03
0.676E+00 0.127E+02 -.100E+01 -.657E+00 -.126E+02 0.610E+00 -.361E-01 -.125E+00 0.369E+00 0.533E-03 -.108E-03 0.699E-03
-.264E+00 0.934E+02 -.308E+01 0.237E+00 -.937E+02 0.334E+01 0.279E-01 0.305E+00 -.249E+00 0.570E-03 0.798E-04 -.139E-03
-.952E+00 0.116E+02 0.406E+00 0.754E+00 -.114E+02 -.258E+00 0.197E+00 -.196E+00 -.128E+00 0.895E-03 -.137E-02 0.454E-03
-.370E+02 -.252E+03 0.139E+02 0.402E+02 0.250E+03 -.138E+02 -.327E+01 0.174E+01 -.124E+00 0.198E-02 0.298E-03 -.364E-03
0.127E+02 -.121E+03 0.498E+02 -.128E+02 0.119E+03 -.504E+02 0.731E-01 0.119E+01 0.613E+00 -.112E-02 -.618E-04 -.929E-03
-.829E+00 -.167E+03 0.675E+01 0.954E+00 0.167E+03 -.605E+01 -.164E+00 -.464E+00 -.702E+00 0.364E-03 -.405E-03 -.734E-03
0.281E+01 -.716E+02 -.950E+00 -.269E+01 0.721E+02 0.756E+00 -.139E+00 -.484E+00 0.182E+00 0.106E-02 -.907E-03 0.730E-03
0.190E+01 0.189E+03 0.504E+02 -.193E+01 -.187E+03 -.520E+02 0.354E-01 -.141E+01 0.158E+01 0.259E-03 0.116E-03 0.470E-04
0.134E+00 -.754E+02 -.151E+01 0.165E+00 0.753E+02 0.131E+01 -.309E+00 0.108E+00 0.215E+00 0.161E-05 0.278E-03 0.386E-04
0.205E+01 0.190E+03 -.503E+02 -.203E+01 -.188E+03 0.519E+02 -.121E-01 -.141E+01 -.161E+01 -.845E-03 0.856E-03 0.253E-03
-.384E+02 -.429E+03 0.414E+01 0.692E+02 0.448E+03 -.124E+02 -.308E+02 -.189E+02 0.829E+01 -.354E-01 0.151E-01 0.496E-03
0.175E+02 -.631E+03 0.115E+02 -.245E+02 0.652E+03 -.421E+02 0.702E+01 -.215E+02 0.306E+02 0.214E-01 -.193E-02 0.304E-01
-.255E+02 0.617E+03 0.508E+02 0.490E+02 -.638E+03 -.573E+02 -.235E+02 0.209E+02 0.650E+01 -.201E-01 -.369E-02 0.124E-01
-.257E+02 0.611E+03 -.505E+02 0.491E+02 -.632E+03 0.567E+02 -.234E+02 0.206E+02 -.617E+01 -.452E-01 -.468E-02 -.435E-02
-.256E+02 0.617E+03 0.512E+02 0.489E+02 -.639E+03 -.579E+02 -.232E+02 0.214E+02 0.672E+01 -.551E-02 -.353E-03 -.148E-01
-.256E+02 0.617E+03 -.508E+02 0.490E+02 -.638E+03 0.574E+02 -.233E+02 0.212E+02 -.658E+01 -.303E-01 -.877E-02 -.807E-02
-.196E+02 -.653E+03 0.766E+02 0.165E+02 0.665E+03 -.116E+03 0.323E+01 -.126E+02 0.399E+02 -.499E-01 0.875E-02 -.735E-01
0.685E+02 -.227E+03 -.341E+02 -.704E+02 0.224E+03 0.359E+02 0.196E+01 0.290E+01 -.171E+01 -.604E-03 0.298E-02 -.520E-02
0.414E+02 0.107E+03 -.309E+02 -.467E+02 -.108E+03 0.356E+02 0.528E+01 0.740E+00 -.467E+01 0.488E-03 -.432E-03 -.124E-02
0.412E+02 0.106E+03 0.304E+02 -.464E+02 -.107E+03 -.351E+02 0.526E+01 0.745E+00 0.464E+01 -.141E-02 -.295E-03 0.974E-03
0.412E+02 0.106E+03 -.313E+02 -.465E+02 -.107E+03 0.360E+02 0.526E+01 0.646E+00 -.471E+01 -.731E-03 -.527E-03 -.106E-02
0.413E+02 0.106E+03 0.311E+02 -.465E+02 -.107E+03 -.358E+02 0.526E+01 0.674E+00 0.469E+01 0.189E-03 -.451E-03 0.106E-02
0.234E+02 -.105E+03 -.780E+02 -.259E+02 0.105E+03 0.858E+02 0.242E+01 -.503E+00 -.779E+01 0.978E-03 -.143E-04 0.934E-03
-.600E+02 -.129E+03 -.479E+02 0.660E+02 0.131E+03 0.529E+02 -.603E+01 -.246E+01 -.500E+01 -.543E-03 0.177E-02 -.197E-02
0.535E+02 -.744E+02 -.550E+02 -.590E+02 0.756E+02 0.604E+02 0.563E+01 -.125E+01 -.548E+01 -.140E-02 0.454E-03 -.496E-03
-----------------------------------------------------------------------------------------------
0.923E+02 -.266E+02 -.593E+02 0.568E-13 0.213E-12 0.213E-13 -.922E+02 0.266E+02 0.594E+02 -.156E+00 0.129E-01 -.594E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.31721 6.25493 1.97395 -0.004163 0.001604 -0.013081
1.32339 8.20404 0.64195 0.007863 -0.006925 -0.009988
3.22709 6.27521 3.37367 -0.006781 0.010020 0.013440
3.24220 8.23162 4.70066 -0.007417 0.003795 -0.004509
1.22540 14.17725 1.55515 0.006811 -0.008115 0.001652
2.32345 14.25524 4.05874 -0.006620 -0.006043 0.003939
1.31334 11.98680 0.68088 0.021430 0.005307 0.031317
3.19285 12.13059 4.71593 -0.033219 0.015195 -0.007972
1.31325 10.09639 2.04470 0.013477 0.011519 -0.019262
1.33673 4.26767 0.65965 -0.003660 0.000027 -0.010299
3.25283 10.18232 3.35391 -0.004499 0.005141 0.011618
3.25221 4.28854 4.69901 0.003206 -0.005609 -0.000421
5.14508 6.25181 1.98985 -0.001644 -0.026405 0.004056
5.14718 8.18391 0.65018 -0.015334 0.017675 -0.024601
7.06688 6.25290 3.36968 0.002047 -0.004505 0.016310
7.05827 8.19421 4.70954 0.000101 -0.022306 0.020281
0.02915 14.03436 3.54959 0.000032 -0.024754 -0.008918
5.17337 12.09331 0.58606 0.018802 -0.013257 -0.010305
7.10846 12.04654 4.66866 -0.038825 0.004978 -0.000926
5.14478 10.14392 1.95021 -0.016116 -0.013442 -0.010946
5.17017 4.27418 0.66030 0.000773 -0.012968 -0.012541
7.03731 10.10944 3.34442 -0.008971 0.013552 0.010410
7.08573 4.26717 4.69247 0.005656 0.001530 0.008890
5.35843 13.43876 1.58415 -0.058296 -0.002671 0.052457
6.66741 15.31805 3.90485 0.013479 0.009420 -0.052456
1.41160 2.96022 1.73209 -0.008829 -0.001504 0.003102
3.32699 2.99194 3.61451 0.007828 -0.008639 0.001901
5.24028 2.96167 1.72708 0.021853 0.011387 -0.020867
7.15473 2.95824 3.62153 -0.004392 0.011373 0.002008
3.69307 16.01777 1.81526 0.103563 0.046146 0.041972
2.79361 15.16423 2.33945 -0.008280 0.004695 0.034288
0.65017 2.88629 2.38480 0.014434 -0.002378 -0.007575
2.56453 2.91666 2.96274 0.006985 -0.007842 0.001838
4.48285 2.90122 2.38484 -0.014934 -0.009092 0.016052
6.39582 2.89377 2.96507 0.007156 -0.016077 0.000656
6.39299 15.35465 4.84047 -0.017784 0.024660 0.026843
4.39976 16.29928 2.43120 -0.033812 -0.016028 -0.037811
4.65012 13.57042 2.24839 0.038080 0.010541 -0.050551
-----------------------------------------------------------------------------------
total drift: -0.024206 0.010054 -0.012240
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -208.0272960299 eV
energy without entropy= -208.0293270414 energy(sigma->0) = -208.02797303
d Force = 0.4351222E-03[ 0.325E-03, 0.545E-03] d Energy = 0.4497713E-03-0.146E-04
d Force = 0.1047180E+00[ 0.106E+00, 0.104E+00] d Ewald = 0.1047182E+00-0.220E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000450 1 .order -0.000435 -0.000545 -0.000325
(g-gl).g = 0.369E-02 g.g = 0.300E-02 gl.gl = 0.279E-02
g(Force) = 0.300E-02 g(Stress)= 0.000E+00 ortho =-0.367E-03
gamma = 1.32056
trial = 0.21627
opt step = 0.53722 (harmonic = 0.53722) maximal distance =0.00710505
next E = -208.027523 (d E = -0.00068)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 117( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.2818185E-03 (-0.1911483E-01)
number of electron 143.9999889 magnetization
augmentation part -0.5742479 magnetization
free energy = -0.208027019907E+03 energy without entropy= -0.208029048445E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 117( 2) ---------------------------------------
eigenvalue-minimisations : 836
total energy-change (2. order) :-0.5751962E-03 (-0.6431428E-03)
number of electron 143.9999890 magnetization
augmentation part -0.5743534 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9295
0.9295
free energy = -0.208027595103E+03 energy without entropy= -0.208029622739E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 117( 3) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.1266285E-04 (-0.1590369E-04)
number of electron 143.9999890 magnetization
augmentation part -0.5740982 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3733
1.1683 1.5782
free energy = -0.208027582441E+03 energy without entropy= -0.208029609975E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 117( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8385105E-06 (-0.5510756E-05)
number of electron 143.9999890 magnetization
augmentation part -0.5740982 magnetization
free energy = -0.208027583279E+03 energy without entropy= -0.208029611067E+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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6 -88.3948 7 -88.5476 8 -88.6106 9 -88.5427 10 -89.0213
11 -88.6875 12 -89.0218 13 -88.6202 14 -88.6264 15 -88.6309
16 -88.6425 17 -89.1037 18 -89.1242 19 -88.4955 20 -88.5768
21 -89.0242 22 -88.6182 23 -89.0313 24 -76.0439 25 -75.9971
26 -75.8769 27 -75.8627 28 -75.8605 29 -75.8726 30 -76.9013
31 -32.8913 32 -39.1950 33 -39.1784 34 -39.1960 35 -39.1930
36 -40.0985 37 -40.5870 38 -40.1079
E-fermi : 0.5490 XC(G=0): -5.5913 alpha+bet : -6.0334
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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k-point 4 : 0.5000 0.0000 0.3333
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
19.050 26.582 0.001 0.001 -0.000 0.002 0.001 -0.000
26.582 37.096 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 54.17790 54.17790 54.17790
Ewald 13361.96571-16118.18125 13360.14387 32.77174 74.48874 -82.18179
Hartree 14813.10403-13594.94193 14704.01662 -5.64158 25.36312 -11.90245
E(xc) -534.04205 -534.99792 -533.02476 0.16988 0.13784 -0.14337
Local -29977.86950 27878.61249-29840.62221 -21.44560 -85.70368 81.98065
n-local 696.57044 693.83541 687.65093 0.65602 0.31970 -4.48098
augment -87.18168 -83.33089 -86.40764 -0.42188 -0.68062 1.11927
Kinetic 1675.84680 1700.46150 1649.49855 -5.88490 -13.70327 15.65775
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.5716567 -4.3646778 -4.5667454 0.2036711 0.2218267 0.0490815
in kB 3.9179560 -6.6496494 -6.9575023 0.3102959 0.3379562 0.0747764
external PRESSURE = -3.2297319 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 0.106E+03 -.313E+02 -.465E+02 -.107E+03 0.361E+02 0.527E+01 0.643E+00 -.472E+01 0.336E-03 -.835E-03 -.516E-03
0.412E+02 0.106E+03 0.311E+02 -.464E+02 -.107E+03 -.357E+02 0.525E+01 0.683E+00 0.468E+01 0.234E-03 -.814E-03 0.687E-03
0.232E+02 -.105E+03 -.779E+02 -.256E+02 0.105E+03 0.857E+02 0.240E+01 -.533E+00 -.777E+01 0.495E-03 0.659E-03 -.556E-03
-.601E+02 -.129E+03 -.480E+02 0.661E+02 0.131E+03 0.531E+02 -.606E+01 -.247E+01 -.502E+01 0.814E-03 0.117E-02 0.362E-03
0.536E+02 -.747E+02 -.547E+02 -.592E+02 0.760E+02 0.601E+02 0.565E+01 -.128E+01 -.545E+01 0.335E-03 0.512E-03 -.764E-03
-----------------------------------------------------------------------------------------------
0.923E+02 -.267E+02 -.593E+02 -.711E-14 -.568E-13 0.782E-13 -.924E+02 0.268E+02 0.593E+02 -.224E-01 -.118E-01 -.678E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.31656 6.25485 1.97345 -0.004232 0.004420 -0.012959
1.32246 8.20489 0.64149 0.009272 -0.016370 -0.009721
3.22640 6.27445 3.37369 -0.005456 0.017480 0.007050
3.24129 8.23202 4.69991 -0.008818 -0.002356 -0.003232
1.22627 14.17709 1.55527 0.009445 -0.010424 0.001440
2.32318 14.25538 4.05983 -0.004998 -0.008345 0.000551
1.31002 11.98566 0.67948 0.038540 0.012982 0.052592
3.19103 12.12956 4.71721 -0.034586 0.023596 -0.013879
1.31190 10.09599 2.04452 0.016844 0.019215 -0.021780
1.33749 4.26728 0.65944 -0.009508 0.005215 -0.010523
3.25180 10.18255 3.35325 -0.003510 0.006375 0.015019
3.25270 4.28831 4.69919 0.005384 -0.005784 -0.002715
5.14438 6.25204 1.98907 0.002261 -0.035597 0.012394
5.14627 8.18341 0.64934 -0.017235 0.026075 -0.022820
7.06617 6.25288 3.37004 0.002728 -0.001134 0.010145
7.05735 8.19496 4.70909 0.001618 -0.029418 0.021185
0.02923 14.03466 3.54996 -0.006381 -0.016099 -0.009661
5.17169 12.09283 0.58627 0.029919 -0.012354 -0.014068
7.10714 12.04671 4.66834 -0.055035 0.002301 -0.011349
5.14346 10.14346 1.94977 -0.007905 -0.014744 -0.008157
5.17060 4.27370 0.66008 0.002915 -0.011631 -0.004998
7.03671 10.10917 3.34407 -0.017896 0.021001 0.009321
7.08635 4.26704 4.69249 0.005772 0.006516 0.013388
5.36011 13.43808 1.58416 -0.071315 -0.001333 0.053964
6.66625 15.31845 3.90362 0.009483 0.006037 -0.014953
1.41252 2.96018 1.73171 -0.021628 -0.011292 0.023397
3.32906 2.99199 3.61459 -0.016426 -0.015732 -0.010106
5.24081 2.96161 1.72771 0.042678 0.014255 -0.043234
7.15617 2.95846 3.62172 -0.020196 -0.000714 -0.018610
3.69532 16.01735 1.81855 0.074559 0.042741 -0.012677
2.79484 15.16431 2.34012 -0.032874 -0.019528 0.051861
0.65137 2.88614 2.38564 0.028049 0.001285 -0.020480
2.56649 2.91535 2.96251 0.018377 -0.003546 0.013197
4.48407 2.90169 2.38543 -0.031279 -0.010445 0.030948
6.39700 2.89244 2.96491 0.020143 -0.010941 0.013001
6.39363 15.35889 4.84054 -0.002831 0.018125 -0.014431
4.40113 16.29794 2.43387 0.010023 0.000591 0.002596
4.64945 13.57369 2.24524 0.044101 0.009578 -0.051697
-----------------------------------------------------------------------------------
total drift: -0.046351 0.015952 -0.018034
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -208.0275832791 eV
energy without entropy= -208.0296110673 energy(sigma->0) = -208.02825921
d Force = 0.2464592E-03[ 0.992E-05, 0.483E-03] d Energy = 0.2872492E-03-0.408E-04
d Force = 0.1593538E+00[ 0.162E+00, 0.157E+00] d Ewald = 0.1593556E+00-0.186E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 118( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.3840972E-03 (-0.4315184E-02)
number of electron 143.9999888 magnetization
augmentation part -0.5737641 magnetization
free energy = -0.208027966538E+03 energy without entropy= -0.208029994134E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 118( 2) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.1589139E-03 (-0.1895269E-03)
number of electron 143.9999888 magnetization
augmentation part -0.5735013 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8606
0.8606
free energy = -0.208028125452E+03 energy without entropy= -0.208030153309E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 118( 3) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.9127012E-05 (-0.8192936E-05)
number of electron 143.9999888 magnetization
augmentation part -0.5735013 magnetization
free energy = -0.208028116325E+03 energy without entropy= -0.208030144298E+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 -88.6285 2 -88.6604 3 -88.6382 4 -88.6708 5 -88.4025
6 -88.3952 7 -88.5481 8 -88.6107 9 -88.5431 10 -89.0223
11 -88.6877 12 -89.0231 13 -88.6198 14 -88.6267 15 -88.6310
16 -88.6428 17 -89.1039 18 -89.1250 19 -88.4963 20 -88.5769
21 -89.0234 22 -88.6185 23 -89.0316 24 -76.0430 25 -75.9976
26 -75.8757 27 -75.8702 28 -75.8600 29 -75.8726 30 -76.8893
31 -32.8910 32 -39.2024 33 -39.1853 34 -39.1810 35 -39.1982
36 -40.0923 37 -40.5988 38 -40.1333
E-fermi : 0.5489 XC(G=0): -5.5949 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3848 2.00000
2 -20.6042 2.00000
3 -20.3354 2.00000
4 -20.2406 2.00000
5 -20.0690 2.00000
6 -20.0680 2.00000
7 -19.5661 2.00000
8 -11.2725 2.00000
9 -10.7935 2.00000
10 -10.2871 2.00000
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14 -9.2021 2.00000
15 -8.9827 2.00000
16 -8.8419 2.00000
17 -8.7142 2.00000
18 -8.4776 2.00000
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20 -8.0353 2.00000
21 -8.0284 2.00000
22 -7.8325 2.00000
23 -7.5316 2.00000
24 -7.1927 2.00000
25 -7.0403 2.00000
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27 -6.4962 2.00000
28 -6.2988 2.00000
29 -6.2594 2.00000
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31 -5.6608 2.00000
32 -5.6249 2.00000
33 -5.3446 2.00000
34 -5.2484 2.00000
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52 -2.9721 2.00000
53 -2.8637 2.00000
54 -2.6253 2.00000
55 -2.4748 2.00000
56 -2.4355 2.00000
57 -2.2164 2.00000
58 -2.1226 2.00000
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60 -1.8950 2.00000
61 -1.6474 2.00000
62 -1.5429 2.00000
63 -1.4655 2.00000
64 -1.4052 2.00000
65 -1.2083 2.00000
66 -1.1340 2.00000
67 -0.8491 2.00000
68 -0.5470 2.00000
69 -0.4609 2.00000
70 -0.2888 2.00000
71 0.0197 2.00118
72 0.3811 1.99862
73 1.3897 -0.00000
74 1.4663 -0.00000
75 1.6246 -0.00000
76 1.6503 -0.00000
77 1.8217 -0.00000
78 1.8682 -0.00000
79 1.9846 -0.00000
80 2.0800 -0.00000
81 2.2021 -0.00000
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83 2.6750 -0.00000
84 2.8509 -0.00000
85 3.0182 -0.00000
86 3.2246 -0.00000
87 3.2944 -0.00000
88 3.3671 -0.00000
89 3.3757 -0.00000
90 3.4371 -0.00000
91 3.6135 -0.00000
92 3.6742 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.3846 2.00000
2 -20.4484 2.00000
3 -20.4422 2.00000
4 -20.3351 2.00000
5 -20.2407 2.00000
6 -19.7126 2.00000
7 -19.7029 2.00000
8 -10.8986 2.00000
9 -10.6855 2.00000
10 -10.5002 2.00000
11 -10.0591 2.00000
12 -9.8987 2.00000
13 -9.4732 2.00000
14 -9.3505 2.00000
15 -9.0247 2.00000
16 -8.6584 2.00000
17 -8.4161 2.00000
18 -8.2736 2.00000
19 -8.2510 2.00000
20 -8.0650 2.00000
21 -7.7871 2.00000
22 -7.4278 2.00000
23 -7.3673 2.00000
24 -7.2274 2.00000
25 -7.0937 2.00000
26 -6.7052 2.00000
27 -6.4019 2.00000
28 -6.3958 2.00000
29 -6.3628 2.00000
30 -6.0102 2.00000
31 -5.8072 2.00000
32 -5.5194 2.00000
33 -5.2744 2.00000
34 -5.0717 2.00000
35 -4.7112 2.00000
36 -4.6065 2.00000
37 -4.2828 2.00000
38 -4.2771 2.00000
39 -4.2162 2.00000
40 -4.0835 2.00000
41 -4.0354 2.00000
42 -3.8625 2.00000
43 -3.7980 2.00000
44 -3.7571 2.00000
45 -3.6695 2.00000
46 -3.6428 2.00000
47 -3.5423 2.00000
48 -3.4755 2.00000
49 -3.2614 2.00000
50 -3.2442 2.00000
51 -2.9818 2.00000
52 -2.8624 2.00000
53 -2.7766 2.00000
54 -2.7245 2.00000
55 -2.6100 2.00000
56 -2.5800 2.00000
57 -2.3707 2.00000
58 -2.2063 2.00000
59 -2.0385 2.00000
60 -2.0352 2.00000
61 -2.0142 2.00000
62 -1.9025 2.00000
63 -1.7516 2.00000
64 -1.5640 2.00000
65 -1.4081 2.00000
66 -1.2108 2.00000
67 -1.1885 2.00000
68 -1.1113 2.00000
69 -1.0697 2.00000
70 -0.7189 2.00000
71 -0.4815 2.00000
72 -0.3832 2.00000
73 1.4341 -0.00000
74 1.5128 -0.00000
75 1.6908 -0.00000
76 1.8204 -0.00000
77 2.1111 -0.00000
78 2.2725 -0.00000
79 2.4090 -0.00000
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87 3.6713 -0.00000
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91 3.9626 -0.00000
92 4.2709 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.3844 2.00000
2 -20.5731 2.00000
3 -20.3243 2.00000
4 -20.2498 2.00000
5 -20.0671 2.00000
6 -20.0661 2.00000
7 -19.6090 2.00000
8 -10.8165 2.00000
9 -10.4177 2.00000
10 -10.0088 2.00000
11 -9.6773 2.00000
12 -9.4007 2.00000
13 -9.3080 2.00000
14 -9.2082 2.00000
15 -9.1378 2.00000
16 -9.1225 2.00000
17 -8.9212 2.00000
18 -8.8053 2.00000
19 -8.4824 2.00000
20 -8.2640 2.00000
21 -8.2344 2.00000
22 -7.9168 2.00000
23 -7.6330 2.00000
24 -7.2268 2.00000
25 -7.1048 2.00000
26 -6.9392 2.00000
27 -6.4869 2.00000
28 -6.3446 2.00000
29 -6.1164 2.00000
30 -5.7799 2.00000
31 -5.7488 2.00000
32 -5.7214 2.00000
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35 -4.9803 2.00000
36 -4.8780 2.00000
37 -4.6960 2.00000
38 -4.5673 2.00000
39 -4.4503 2.00000
40 -4.4423 2.00000
41 -4.4015 2.00000
42 -4.1494 2.00000
43 -3.9461 2.00000
44 -3.7304 2.00000
45 -3.6869 2.00000
46 -3.5465 2.00000
47 -3.4211 2.00000
48 -3.3744 2.00000
49 -3.3066 2.00000
50 -3.0824 2.00000
51 -2.7638 2.00000
52 -2.6828 2.00000
53 -2.6307 2.00000
54 -2.4719 2.00000
55 -2.2767 2.00000
56 -2.0586 2.00000
57 -1.8814 2.00000
58 -1.7553 2.00000
59 -1.6465 2.00000
60 -1.6043 2.00000
61 -1.5536 2.00000
62 -1.2801 2.00000
63 -1.2082 2.00000
64 -1.0939 2.00000
65 -0.9445 2.00000
66 -0.7711 2.00000
67 -0.6900 2.00000
68 -0.6286 2.00000
69 -0.5858 2.00000
70 -0.3714 2.00000
71 -0.2122 2.00000
72 -0.1157 2.00003
73 1.5534 -0.00000
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75 2.0972 -0.00000
76 2.2110 -0.00000
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78 2.3972 -0.00000
79 2.4562 -0.00000
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88 3.4870 -0.00000
89 3.5636 -0.00000
90 3.8099 -0.00000
91 3.9144 -0.00000
92 3.9594 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.3841 2.00000
2 -20.4246 2.00000
3 -20.4182 2.00000
4 -20.3239 2.00000
5 -20.2497 2.00000
6 -19.7400 2.00000
7 -19.7305 2.00000
8 -10.4832 2.00000
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22 -8.1508 2.00000
23 -7.6482 2.00000
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25 -7.1312 2.00000
26 -6.6175 2.00000
27 -6.3312 2.00000
28 -5.9358 2.00000
29 -5.7196 2.00000
30 -5.6288 2.00000
31 -5.4822 2.00000
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33 -5.3202 2.00000
34 -5.1204 2.00000
35 -4.9186 2.00000
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54 -2.7219 2.00000
55 -2.6770 2.00000
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63 -1.4585 2.00000
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68 -0.8497 2.00000
69 -0.6152 2.00000
70 -0.4950 2.00000
71 -0.3657 2.00000
72 -0.0843 2.00007
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75 2.4569 -0.00000
76 2.5277 -0.00000
77 2.5722 -0.00000
78 2.7430 -0.00000
79 2.7783 -0.00000
80 2.9126 -0.00000
81 3.0379 -0.00000
82 3.1146 -0.00000
83 3.3165 -0.00000
84 3.4697 -0.00000
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87 3.7993 -0.00000
88 3.9272 -0.00000
89 4.0312 -0.00000
90 4.1180 -0.00000
91 4.1411 -0.00000
92 4.2747 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.050 26.582 0.001 0.001 -0.000 0.002 0.001 -0.000
26.582 37.096 0.001 0.001 -0.000 0.002 0.002 -0.000
0.001 0.001 4.274 -0.000 -0.000 7.969 -0.000 -0.000
0.001 0.001 -0.000 4.274 0.000 -0.000 7.969 0.000
-0.000 -0.000 -0.000 0.000 4.274 -0.000 0.000 7.969
0.002 0.002 7.969 -0.000 -0.000 14.869 -0.001 -0.000
0.001 0.002 -0.000 7.969 0.000 -0.001 14.869 0.000
-0.000 -0.000 -0.000 0.000 7.969 -0.000 0.000 14.869
total augmentation occupancy for first ion, spin component: 1
5.579 -2.090 0.005 0.042 0.007 -0.001 -0.012 -0.003
-2.090 0.897 -0.014 -0.039 -0.003 0.003 0.009 0.001
0.005 -0.014 2.982 0.007 0.002 -0.669 0.000 -0.001
0.042 -0.039 0.007 2.908 -0.005 0.000 -0.653 0.002
0.007 -0.003 0.002 -0.005 2.915 -0.001 0.002 -0.648
-0.001 0.003 -0.669 0.000 -0.001 0.158 -0.000 0.000
-0.012 0.009 0.000 -0.653 0.002 -0.000 0.154 -0.000
-0.003 0.001 -0.001 0.002 -0.648 0.000 -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 54.17790 54.17790 54.17790
Ewald 13361.52851-16117.68794 13359.54829 32.33460 74.90834 -81.92106
Hartree 14812.40407-13594.09371 14703.19317 -5.76525 25.47170 -11.78388
E(xc) -534.04425 -535.00043 -533.02740 0.16893 0.13990 -0.14227
Local -29976.67445 27877.23094-29839.15743 -20.95502 -86.12213 81.66428
n-local 696.52354 693.81164 687.61168 0.65478 0.30569 -4.50284
augment -87.17742 -83.32447 -86.40292 -0.41855 -0.68488 1.11746
Kinetic 1675.87317 1700.47372 1649.51975 -5.83899 -13.78674 15.62994
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.6110730 -4.4123510 -4.5369669 0.1804822 0.2318884 0.0616302
in kB 3.9780072 -6.7222802 -6.9121344 0.2749672 0.3532853 0.0938946
external PRESSURE = -3.2188025 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
-----------------------------------------------------------------------------------------------
0.260E+00 0.929E+02 0.324E+01 -.197E+00 -.933E+02 -.349E+01 -.683E-01 0.341E+00 0.244E+00 0.554E-03 0.974E-04 0.427E-03
-.678E+00 0.103E+02 0.145E+00 0.699E+00 -.103E+02 -.241E+00 -.162E-01 -.982E-01 0.884E-01 0.325E-03 0.778E-04 0.722E-03
0.753E+00 0.912E+02 -.346E+01 -.684E+00 -.916E+02 0.362E+01 -.744E-01 0.397E+00 -.154E+00 0.160E-03 -.257E-03 -.738E-05
0.695E+00 0.784E+01 0.179E+01 -.584E+00 -.792E+01 -.135E+01 -.121E+00 0.702E-01 -.444E+00 0.294E-03 -.402E-03 -.937E-04
0.214E+02 -.317E+03 0.344E+02 -.204E+02 0.319E+03 -.324E+02 -.104E+01 -.175E+01 -.193E+01 -.274E-03 -.539E-03 -.688E-03
-.151E+02 -.322E+03 -.401E+02 0.139E+02 0.324E+03 0.379E+02 0.120E+01 -.228E+01 0.217E+01 -.777E-03 -.114E-02 0.106E-02
-.332E+01 -.168E+03 -.925E+01 0.356E+01 0.168E+03 0.827E+01 -.217E+00 0.275E+00 0.103E+01 -.948E-03 0.772E-03 -.675E-03
-.382E+01 -.183E+03 0.136E+02 0.355E+01 0.183E+03 -.116E+02 0.246E+00 0.428E+00 -.197E+01 0.356E-03 -.129E-03 -.534E-03
-.233E+01 -.761E+02 -.135E+01 0.219E+01 0.768E+02 0.998E+00 0.146E+00 -.625E+00 0.338E+00 -.340E-03 -.701E-03 0.102E-02
0.264E+01 0.190E+03 0.504E+02 -.262E+01 -.188E+03 -.521E+02 -.318E-01 -.147E+01 0.165E+01 0.150E-02 -.342E-03 0.614E-03
0.177E+00 -.841E+02 -.240E+01 -.419E+00 0.837E+02 0.195E+01 0.237E+00 0.402E+00 0.459E+00 0.428E-03 0.585E-04 0.180E-03
0.250E+01 0.188E+03 -.508E+02 -.253E+01 -.186E+03 0.525E+02 0.344E-01 -.128E+01 -.169E+01 -.824E-03 0.124E-02 0.839E-03
0.272E+00 0.934E+02 0.269E+01 -.273E+00 -.937E+02 -.296E+01 0.214E-02 0.252E+00 0.288E+00 -.670E-04 0.107E-02 -.913E-04
0.688E+00 0.128E+02 -.103E+01 -.668E+00 -.126E+02 0.635E+00 -.391E-01 -.128E+00 0.380E+00 0.488E-03 -.119E-02 0.885E-03
-.258E+00 0.934E+02 -.304E+01 0.232E+00 -.937E+02 0.331E+01 0.280E-01 0.309E+00 -.261E+00 0.237E-03 0.812E-03 -.909E-03
-.955E+00 0.116E+02 0.412E+00 0.756E+00 -.114E+02 -.266E+00 0.199E+00 -.200E+00 -.129E+00 0.564E-03 0.678E-03 -.384E-03
-.370E+02 -.252E+03 0.138E+02 0.403E+02 0.250E+03 -.137E+02 -.330E+01 0.176E+01 -.127E+00 0.223E-02 -.177E-02 0.233E-03
0.129E+02 -.121E+03 0.498E+02 -.130E+02 0.120E+03 -.504E+02 0.737E-01 0.122E+01 0.626E+00 0.159E-03 0.361E-03 -.809E-04
-.757E+00 -.167E+03 0.682E+01 0.880E+00 0.168E+03 -.612E+01 -.170E+00 -.462E+00 -.714E+00 0.334E-02 -.555E-03 0.265E-03
0.281E+01 -.716E+02 -.995E+00 -.269E+01 0.721E+02 0.792E+00 -.127E+00 -.487E+00 0.196E+00 0.717E-03 -.403E-03 0.125E-02
0.191E+01 0.189E+03 0.504E+02 -.194E+01 -.187E+03 -.520E+02 0.344E-01 -.139E+01 0.158E+01 -.204E-02 0.803E-03 -.102E-03
0.174E+00 -.754E+02 -.148E+01 0.125E+00 0.753E+02 0.128E+01 -.319E+00 0.114E+00 0.208E+00 0.140E-02 -.501E-03 -.126E-03
0.207E+01 0.189E+03 -.503E+02 -.205E+01 -.188E+03 0.520E+02 -.178E-01 -.141E+01 -.162E+01 -.143E-03 0.245E-03 0.196E-03
-.388E+02 -.428E+03 0.421E+01 0.697E+02 0.447E+03 -.124E+02 -.310E+02 -.187E+02 0.819E+01 0.265E-01 -.242E-02 -.350E-01
0.174E+02 -.630E+03 0.113E+02 -.246E+02 0.652E+03 -.420E+02 0.714E+01 -.213E+02 0.306E+02 0.104E-01 -.754E-02 0.228E-01
-.256E+02 0.617E+03 0.508E+02 0.490E+02 -.638E+03 -.573E+02 -.234E+02 0.209E+02 0.654E+01 0.808E-02 0.680E-02 -.117E-01
-.256E+02 0.611E+03 -.506E+02 0.490E+02 -.632E+03 0.568E+02 -.234E+02 0.205E+02 -.621E+01 -.101E-01 0.657E-02 0.502E-02
-.256E+02 0.617E+03 0.512E+02 0.489E+02 -.639E+03 -.579E+02 -.232E+02 0.214E+02 0.668E+01 -.322E-01 -.105E-01 0.200E-01
-.257E+02 0.617E+03 -.508E+02 0.490E+02 -.638E+03 0.573E+02 -.233E+02 0.212E+02 -.658E+01 -.288E-02 -.188E-02 0.997E-02
-.192E+02 -.652E+03 0.766E+02 0.161E+02 0.665E+03 -.116E+03 0.324E+01 -.126E+02 0.399E+02 -.731E-01 -.320E-01 -.272E-01
0.686E+02 -.227E+03 -.338E+02 -.706E+02 0.224E+03 0.355E+02 0.197E+01 0.291E+01 -.172E+01 0.908E-03 0.270E-02 -.587E-02
0.414E+02 0.107E+03 -.310E+02 -.466E+02 -.108E+03 0.357E+02 0.527E+01 0.740E+00 -.468E+01 0.107E-03 -.611E-04 -.119E-03
0.412E+02 0.106E+03 0.305E+02 -.465E+02 -.107E+03 -.351E+02 0.526E+01 0.757E+00 0.465E+01 -.175E-02 0.194E-03 -.796E-03
0.410E+02 0.106E+03 -.312E+02 -.463E+02 -.107E+03 0.359E+02 0.525E+01 0.641E+00 -.470E+01 0.131E-02 -.309E-03 -.211E-02
0.413E+02 0.106E+03 0.311E+02 -.465E+02 -.107E+03 -.358E+02 0.526E+01 0.689E+00 0.469E+01 -.110E-02 -.401E-03 0.202E-03
0.231E+02 -.105E+03 -.779E+02 -.255E+02 0.106E+03 0.856E+02 0.239E+01 -.545E+00 -.776E+01 0.109E-02 -.102E-02 0.297E-03
-.601E+02 -.129E+03 -.482E+02 0.662E+02 0.131E+03 0.532E+02 -.608E+01 -.248E+01 -.505E+01 -.197E-02 -.697E-03 -.548E-03
0.538E+02 -.748E+02 -.548E+02 -.595E+02 0.762E+02 0.603E+02 0.570E+01 -.130E+01 -.549E+01 -.181E-02 -.149E-03 0.115E-02
-----------------------------------------------------------------------------------------------
0.924E+02 -.269E+02 -.593E+02 0.199E-12 -.171E-12 0.711E-14 -.923E+02 0.269E+02 0.593E+02 -.692E-01 -.424E-01 -.199E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.31628 6.25489 1.97311 -0.003993 0.004087 -0.008873
1.32227 8.20495 0.64121 0.006212 -0.016112 -0.007141
3.22610 6.27444 3.37380 -0.005336 0.016455 0.004508
3.24086 8.23212 4.69961 -0.009080 -0.002773 -0.004114
1.22668 14.17690 1.55532 0.010602 -0.008347 0.002344
2.32302 14.25532 4.06020 -0.008654 -0.008404 0.002737
1.30943 11.98546 0.67973 0.031663 0.015865 0.047498
3.18996 12.12953 4.71745 -0.024626 0.021925 -0.012854
1.31167 10.09612 2.04417 0.012802 0.016375 -0.015310
1.33762 4.26723 0.65923 -0.008894 -0.001317 -0.003020
3.25140 10.18272 3.35323 -0.004309 0.006434 0.012640
3.25294 4.28816 4.69922 0.003853 -0.005534 -0.004838
5.14417 6.25164 1.98898 0.001166 -0.028805 0.011115
5.14572 8.18360 0.64875 -0.017459 0.019001 -0.014539
7.06596 6.25285 3.37029 0.002865 -0.001794 0.004885
7.05706 8.19481 4.70922 0.001611 -0.025071 0.017051
0.02918 14.03455 3.54995 -0.012177 -0.009586 -0.008466
5.17153 12.09250 0.58615 0.019428 0.000402 -0.003575
7.10596 12.04679 4.66808 -0.042880 0.003784 -0.010477
5.14291 10.14311 1.94952 -0.005248 -0.011687 -0.005287
5.17079 4.27339 0.65993 0.002965 -0.004855 -0.006887
7.03627 10.10937 3.34407 -0.016984 0.015323 0.006131
7.08664 4.26708 4.69268 0.001644 0.001213 0.005160
5.35971 13.43783 1.58489 -0.001510 -0.028844 -0.019576
6.66599 15.31867 3.90300 0.005140 0.004325 -0.001417
1.41254 2.96001 1.73190 -0.000538 -0.002646 0.001075
3.32954 2.99179 3.61448 0.001202 -0.013174 -0.003361
5.24156 2.96178 1.72734 0.007607 0.002295 -0.007622
7.15639 2.95852 3.62153 -0.004403 0.004004 -0.001329
3.69709 16.01779 1.81948 -0.001782 -0.009831 -0.023674
2.79481 15.16407 2.34105 0.008154 0.018645 0.027896
0.65216 2.88611 2.38565 0.009626 0.000037 -0.007527
2.56740 2.91486 2.96261 0.006186 -0.004037 0.004913
4.48406 2.90170 2.38605 -0.001738 -0.007670 0.005951
6.39766 2.89185 2.96503 0.008653 -0.009445 0.004283
6.39381 15.36056 4.84037 0.002011 0.015253 -0.030629
4.40172 16.29750 2.43480 0.045229 0.014285 0.036430
4.64982 13.57492 2.24348 -0.019006 0.020224 0.005899
-----------------------------------------------------------------------------------
total drift: -0.019166 0.020891 -0.012604
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -208.0281163246 eV
energy without entropy= -208.0301442982 energy(sigma->0) = -208.02879232
d Force = 0.5230075E-03[ 0.277E-03, 0.769E-03] d Energy = 0.5330456E-03-0.100E-04
d Force = 0.5394678E+00[ 0.539E+00, 0.540E+00] d Ewald = 0.5394677E+00 0.172E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000533 1 .order -0.000523 -0.000769 -0.000277
(g-gl).g = 0.115E-02 g.g = 0.273E-02 gl.gl = 0.300E-02
g(Force) = 0.273E-02 g(Stress)= 0.000E+00 ortho = 0.309E-04
gamma = 0.38376
trial = 0.28046
opt step = 0.43886 (harmonic = 0.43886) maximal distance =0.00276411
next E = -208.028185 (d E = -0.00060)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 119( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.2638262E-04 (-0.1348809E-02)
number of electron 143.9999887 magnetization
augmentation part -0.5734329 magnetization
free energy = -0.208028151834E+03 energy without entropy= -0.208030179667E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 119( 2) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.3729557E-04 (-0.5087651E-04)
number of electron 143.9999887 magnetization
augmentation part -0.5733672 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9878
0.9878
free energy = -0.208028189130E+03 energy without entropy= -0.208030217172E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 119( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.3951725E-05 (-0.3266033E-05)
number of electron 143.9999887 magnetization
augmentation part -0.5733672 magnetization
free energy = -0.208028185178E+03 energy without entropy= -0.208030213312E+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 -88.6293 2 -88.6610 3 -88.6388 4 -88.6713 5 -88.4036
6 -88.3956 7 -88.5485 8 -88.6112 9 -88.5435 10 -89.0232
11 -88.6881 12 -89.0244 13 -88.6203 14 -88.6272 15 -88.6314
16 -88.6433 17 -89.1045 18 -89.1256 19 -88.4970 20 -88.5772
21 -89.0232 22 -88.6192 23 -89.0319 24 -76.0421 25 -75.9962
26 -75.8758 27 -75.8718 28 -75.8592 29 -75.8720 30 -76.8858
31 -32.8922 32 -39.2058 33 -39.1895 34 -39.1747 35 -39.2006
36 -40.0893 37 -40.6000 38 -40.1450
E-fermi : 0.5484 XC(G=0): -5.5955 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3804 2.00000
2 -20.6045 2.00000
3 -20.3377 2.00000
4 -20.2391 2.00000
5 -20.0700 2.00000
6 -20.0676 2.00000
7 -19.5664 2.00000
8 -11.2730 2.00000
9 -10.7941 2.00000
10 -10.2876 2.00000
11 -9.7061 2.00000
12 -9.3569 2.00000
13 -9.2493 2.00000
14 -9.2022 2.00000
15 -8.9839 2.00000
16 -8.8428 2.00000
17 -8.7145 2.00000
18 -8.4777 2.00000
19 -8.1836 2.00000
20 -8.0357 2.00000
21 -8.0283 2.00000
22 -7.8329 2.00000
23 -7.5323 2.00000
24 -7.1927 2.00000
25 -7.0410 2.00000
26 -6.7707 2.00000
27 -6.4967 2.00000
28 -6.2988 2.00000
29 -6.2593 2.00000
30 -5.9055 2.00000
31 -5.6607 2.00000
32 -5.6238 2.00000
33 -5.3445 2.00000
34 -5.2483 2.00000
35 -5.0776 2.00000
36 -4.6615 2.00000
37 -4.6266 2.00000
38 -4.4777 2.00000
39 -4.4271 2.00000
40 -4.0314 2.00000
41 -3.9040 2.00000
42 -3.9002 2.00000
43 -3.8422 2.00000
44 -3.7406 2.00000
45 -3.6393 2.00000
46 -3.5687 2.00000
47 -3.4899 2.00000
48 -3.4725 2.00000
49 -3.3872 2.00000
50 -3.1914 2.00000
51 -2.9862 2.00000
52 -2.9726 2.00000
53 -2.8640 2.00000
54 -2.6255 2.00000
55 -2.4751 2.00000
56 -2.4360 2.00000
57 -2.2168 2.00000
58 -2.1229 2.00000
59 -2.0560 2.00000
60 -1.8951 2.00000
61 -1.6480 2.00000
62 -1.5436 2.00000
63 -1.4659 2.00000
64 -1.4057 2.00000
65 -1.2089 2.00000
66 -1.1343 2.00000
67 -0.8500 2.00000
68 -0.5478 2.00000
69 -0.4619 2.00000
70 -0.2893 2.00000
71 0.0194 2.00118
72 0.3807 1.99862
73 1.3893 -0.00000
74 1.4657 -0.00000
75 1.6243 -0.00000
76 1.6496 -0.00000
77 1.8210 -0.00000
78 1.8677 -0.00000
79 1.9841 -0.00000
80 2.0796 -0.00000
81 2.2014 -0.00000
82 2.4357 -0.00000
83 2.6744 -0.00000
84 2.8503 -0.00000
85 3.0175 -0.00000
86 3.2240 -0.00000
87 3.2938 -0.00000
88 3.3663 -0.00000
89 3.3757 -0.00000
90 3.4369 -0.00000
91 3.6144 -0.00000
92 3.6738 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.3802 2.00000
2 -20.4498 2.00000
3 -20.4414 2.00000
4 -20.3375 2.00000
5 -20.2392 2.00000
6 -19.7131 2.00000
7 -19.7030 2.00000
8 -10.8992 2.00000
9 -10.6859 2.00000
10 -10.5008 2.00000
11 -10.0599 2.00000
12 -9.8991 2.00000
13 -9.4711 2.00000
14 -9.3519 2.00000
15 -9.0248 2.00000
16 -8.6598 2.00000
17 -8.4158 2.00000
18 -8.2754 2.00000
19 -8.2504 2.00000
20 -8.0652 2.00000
21 -7.7874 2.00000
22 -7.4286 2.00000
23 -7.3676 2.00000
24 -7.2277 2.00000
25 -7.0939 2.00000
26 -6.7059 2.00000
27 -6.4022 2.00000
28 -6.3965 2.00000
29 -6.3632 2.00000
30 -6.0100 2.00000
31 -5.8068 2.00000
32 -5.5181 2.00000
33 -5.2740 2.00000
34 -5.0710 2.00000
35 -4.7106 2.00000
36 -4.6016 2.00000
37 -4.2833 2.00000
38 -4.2767 2.00000
39 -4.2160 2.00000
40 -4.0830 2.00000
41 -4.0350 2.00000
42 -3.8629 2.00000
43 -3.7979 2.00000
44 -3.7573 2.00000
45 -3.6692 2.00000
46 -3.6424 2.00000
47 -3.5424 2.00000
48 -3.4755 2.00000
49 -3.2619 2.00000
50 -3.2443 2.00000
51 -2.9823 2.00000
52 -2.8628 2.00000
53 -2.7770 2.00000
54 -2.7250 2.00000
55 -2.6103 2.00000
56 -2.5803 2.00000
57 -2.3705 2.00000
58 -2.2068 2.00000
59 -2.0391 2.00000
60 -2.0357 2.00000
61 -2.0145 2.00000
62 -1.9032 2.00000
63 -1.7522 2.00000
64 -1.5642 2.00000
65 -1.4087 2.00000
66 -1.2114 2.00000
67 -1.1892 2.00000
68 -1.1117 2.00000
69 -1.0704 2.00000
70 -0.7188 2.00000
71 -0.4825 2.00000
72 -0.3840 2.00000
73 1.4330 -0.00000
74 1.5124 -0.00000
75 1.6904 -0.00000
76 1.8197 -0.00000
77 2.1104 -0.00000
78 2.2718 -0.00000
79 2.4091 -0.00000
80 2.8146 -0.00000
81 2.9415 -0.00000
82 3.0258 -0.00000
83 3.2550 -0.00000
84 3.3357 -0.00000
85 3.4692 -0.00000
86 3.5166 -0.00000
87 3.6710 -0.00000
88 3.6845 -0.00000
89 3.8507 -0.00000
90 3.8802 -0.00000
91 3.9622 -0.00000
92 4.2708 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.3800 2.00000
2 -20.5735 2.00000
3 -20.3272 2.00000
4 -20.2478 2.00000
5 -20.0681 2.00000
6 -20.0656 2.00000
7 -19.6093 2.00000
8 -10.8171 2.00000
9 -10.4182 2.00000
10 -10.0090 2.00000
11 -9.6775 2.00000
12 -9.4006 2.00000
13 -9.3079 2.00000
14 -9.2082 2.00000
15 -9.1384 2.00000
16 -9.1229 2.00000
17 -8.9223 2.00000
18 -8.8061 2.00000
19 -8.4832 2.00000
20 -8.2643 2.00000
21 -8.2349 2.00000
22 -7.9166 2.00000
23 -7.6335 2.00000
24 -7.2273 2.00000
25 -7.1050 2.00000
26 -6.9396 2.00000
27 -6.4876 2.00000
28 -6.3448 2.00000
29 -6.1165 2.00000
30 -5.7799 2.00000
31 -5.7491 2.00000
32 -5.7209 2.00000
33 -5.6446 2.00000
34 -5.4045 2.00000
35 -4.9799 2.00000
36 -4.8766 2.00000
37 -4.6954 2.00000
38 -4.5635 2.00000
39 -4.4503 2.00000
40 -4.4425 2.00000
41 -4.4008 2.00000
42 -4.1494 2.00000
43 -3.9458 2.00000
44 -3.7298 2.00000
45 -3.6867 2.00000
46 -3.5459 2.00000
47 -3.4212 2.00000
48 -3.3743 2.00000
49 -3.3061 2.00000
50 -3.0829 2.00000
51 -2.7640 2.00000
52 -2.6833 2.00000
53 -2.6309 2.00000
54 -2.4722 2.00000
55 -2.2771 2.00000
56 -2.0591 2.00000
57 -1.8820 2.00000
58 -1.7557 2.00000
59 -1.6469 2.00000
60 -1.6048 2.00000
61 -1.5538 2.00000
62 -1.2806 2.00000
63 -1.2086 2.00000
64 -1.0942 2.00000
65 -0.9451 2.00000
66 -0.7719 2.00000
67 -0.6905 2.00000
68 -0.6292 2.00000
69 -0.5862 2.00000
70 -0.3722 2.00000
71 -0.2130 2.00000
72 -0.1165 2.00003
73 1.5523 -0.00000
74 1.6181 -0.00000
75 2.0970 -0.00000
76 2.2105 -0.00000
77 2.3215 -0.00000
78 2.3966 -0.00000
79 2.4557 -0.00000
80 2.5101 -0.00000
81 2.6113 -0.00000
82 2.7413 -0.00000
83 2.7911 -0.00000
84 3.0069 -0.00000
85 3.2242 -0.00000
86 3.3326 -0.00000
87 3.4144 -0.00000
88 3.4867 -0.00000
89 3.5633 -0.00000
90 3.8097 -0.00000
91 3.9137 -0.00000
92 3.9591 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.3797 2.00000
2 -20.4260 2.00000
3 -20.4174 2.00000
4 -20.3268 2.00000
5 -20.2477 2.00000
6 -19.7405 2.00000
7 -19.7306 2.00000
8 -10.4837 2.00000
9 -10.2600 2.00000
10 -10.1326 2.00000
11 -9.7793 2.00000
12 -9.7074 2.00000
13 -9.4397 2.00000
14 -9.3394 2.00000
15 -9.1364 2.00000
16 -8.9662 2.00000
17 -8.9228 2.00000
18 -8.9003 2.00000
19 -8.8369 2.00000
20 -8.3407 2.00000
21 -8.3301 2.00000
22 -8.1504 2.00000
23 -7.6495 2.00000
24 -7.1467 2.00000
25 -7.1315 2.00000
26 -6.6176 2.00000
27 -6.3311 2.00000
28 -5.9361 2.00000
29 -5.7195 2.00000
30 -5.6284 2.00000
31 -5.4814 2.00000
32 -5.3513 2.00000
33 -5.3205 2.00000
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35 -4.9181 2.00000
36 -4.7432 2.00000
37 -4.5879 2.00000
38 -4.5003 2.00000
39 -4.3314 2.00000
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48 -3.3226 2.00000
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50 -3.1561 2.00000
51 -3.1036 2.00000
52 -3.0176 2.00000
53 -2.8825 2.00000
54 -2.7223 2.00000
55 -2.6774 2.00000
56 -2.5263 2.00000
57 -2.3310 2.00000
58 -2.1493 2.00000
59 -2.0610 2.00000
60 -1.9298 2.00000
61 -1.7355 2.00000
62 -1.5032 2.00000
63 -1.4591 2.00000
64 -1.3834 2.00000
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67 -0.9529 2.00000
68 -0.8504 2.00000
69 -0.6157 2.00000
70 -0.4957 2.00000
71 -0.3664 2.00000
72 -0.0850 2.00007
73 1.7376 -0.00000
74 2.0932 -0.00000
75 2.4564 -0.00000
76 2.5273 -0.00000
77 2.5717 -0.00000
78 2.7427 -0.00000
79 2.7778 -0.00000
80 2.9122 -0.00000
81 3.0372 -0.00000
82 3.1140 -0.00000
83 3.3161 -0.00000
84 3.4697 -0.00000
85 3.5508 -0.00000
86 3.6206 -0.00000
87 3.7990 -0.00000
88 3.9270 -0.00000
89 4.0308 -0.00000
90 4.1175 -0.00000
91 4.1407 -0.00000
92 4.2743 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.050 26.582 0.001 0.001 -0.000 0.002 0.001 -0.000
26.582 37.096 0.001 0.001 -0.000 0.002 0.002 -0.000
0.001 0.001 4.274 -0.000 -0.000 7.969 -0.000 -0.000
0.001 0.001 -0.000 4.274 0.000 -0.000 7.969 0.000
-0.000 -0.000 -0.000 0.000 4.274 -0.000 0.000 7.969
0.002 0.002 7.969 -0.000 -0.000 14.869 -0.001 -0.000
0.001 0.002 -0.000 7.969 0.000 -0.001 14.869 0.000
-0.000 -0.000 -0.000 0.000 7.969 -0.000 0.000 14.869
total augmentation occupancy for first ion, spin component: 1
5.578 -2.090 0.005 0.042 0.007 -0.001 -0.012 -0.003
-2.090 0.896 -0.014 -0.039 -0.003 0.003 0.009 0.001
0.005 -0.014 2.982 0.007 0.002 -0.669 0.000 -0.001
0.042 -0.039 0.007 2.908 -0.005 0.000 -0.653 0.002
0.007 -0.003 0.002 -0.005 2.915 -0.001 0.002 -0.647
-0.001 0.003 -0.669 0.000 -0.001 0.158 -0.001 0.000
-0.012 0.009 0.000 -0.653 0.002 -0.001 0.154 -0.000
-0.003 0.001 -0.001 0.002 -0.647 0.000 -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 54.17790 54.17790 54.17790
Ewald 13361.28163-16117.40843 13359.21169 32.08732 75.14509 -81.77351
Hartree 14812.06412-13593.68276 14702.78466 -5.83242 25.52862 -11.71984
E(xc) -534.04642 -535.00283 -533.02969 0.16836 0.14086 -0.14176
Local -29976.06193 27876.51450-29838.39159 -20.68655 -86.34886 81.48857
n-local 696.50748 693.80488 687.59764 0.65506 0.29847 -4.51494
augment -87.17672 -83.32314 -86.40178 -0.41694 -0.68713 1.11679
Kinetic 1675.88323 1700.47335 1649.52780 -5.81485 -13.83159 15.61770
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.6292847 -4.4465361 -4.5233727 0.1599729 0.2454496 0.0730007
in kB 4.0057531 -6.7743617 -6.8914234 0.2437211 0.3739460 0.1112177
external PRESSURE = -3.2200107 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
-----------------------------------------------------------------------------------------------
0.261E+00 0.929E+02 0.323E+01 -.197E+00 -.933E+02 -.349E+01 -.688E-01 0.341E+00 0.243E+00 0.339E-03 -.125E-03 0.221E-03
-.676E+00 0.103E+02 0.136E+00 0.697E+00 -.103E+02 -.232E+00 -.162E-01 -.979E-01 0.904E-01 0.279E-03 0.564E-04 0.320E-03
0.756E+00 0.912E+02 -.345E+01 -.687E+00 -.916E+02 0.361E+01 -.746E-01 0.395E+00 -.155E+00 0.441E-04 -.342E-03 0.963E-04
0.698E+00 0.785E+01 0.179E+01 -.586E+00 -.792E+01 -.135E+01 -.122E+00 0.700E-01 -.445E+00 0.156E-03 -.119E-03 -.133E-04
0.214E+02 -.317E+03 0.344E+02 -.204E+02 0.319E+03 -.324E+02 -.103E+01 -.175E+01 -.193E+01 -.410E-03 -.999E-03 -.241E-03
-.151E+02 -.322E+03 -.401E+02 0.139E+02 0.324E+03 0.379E+02 0.120E+01 -.228E+01 0.218E+01 -.566E-03 -.135E-02 0.547E-03
-.329E+01 -.168E+03 -.924E+01 0.354E+01 0.168E+03 0.826E+01 -.223E+00 0.278E+00 0.103E+01 -.342E-03 0.381E-03 -.246E-03
-.384E+01 -.183E+03 0.136E+02 0.356E+01 0.183E+03 -.116E+02 0.254E+00 0.425E+00 -.197E+01 0.165E-03 -.154E-03 -.387E-03
-.232E+01 -.761E+02 -.136E+01 0.218E+01 0.767E+02 0.101E+01 0.143E+00 -.629E+00 0.340E+00 0.179E-04 -.107E-03 0.526E-03
0.262E+01 0.190E+03 0.504E+02 -.260E+01 -.188E+03 -.521E+02 -.297E-01 -.147E+01 0.166E+01 0.827E-03 -.450E-03 0.196E-03
0.175E+00 -.841E+02 -.240E+01 -.417E+00 0.837E+02 0.195E+01 0.237E+00 0.402E+00 0.458E+00 0.236E-03 0.219E-03 0.114E-03
0.251E+01 0.188E+03 -.508E+02 -.254E+01 -.186E+03 0.525E+02 0.318E-01 -.129E+01 -.169E+01 -.525E-03 -.998E-04 0.154E-03
0.274E+00 0.934E+02 0.269E+01 -.276E+00 -.937E+02 -.297E+01 0.217E-02 0.259E+00 0.288E+00 -.474E-04 0.362E-03 0.316E-04
0.688E+00 0.128E+02 -.104E+01 -.667E+00 -.126E+02 0.648E+00 -.389E-01 -.134E+00 0.383E+00 0.252E-03 -.435E-03 0.399E-03
-.257E+00 0.934E+02 -.303E+01 0.231E+00 -.937E+02 0.330E+01 0.288E-01 0.309E+00 -.265E+00 0.233E-03 0.229E-03 -.410E-03
-.956E+00 0.116E+02 0.418E+00 0.757E+00 -.114E+02 -.273E+00 0.200E+00 -.198E+00 -.131E+00 0.373E-03 0.384E-03 -.127E-03
-.370E+02 -.252E+03 0.138E+02 0.403E+02 0.250E+03 -.136E+02 -.330E+01 0.176E+01 -.127E+00 0.103E-02 -.104E-02 0.422E-04
0.129E+02 -.121E+03 0.497E+02 -.130E+02 0.120E+03 -.504E+02 0.695E-01 0.123E+01 0.635E+00 0.158E-03 0.295E-03 0.101E-03
-.771E+00 -.167E+03 0.682E+01 0.894E+00 0.168E+03 -.612E+01 -.161E+00 -.461E+00 -.712E+00 0.183E-02 -.382E-03 0.873E-04
0.280E+01 -.716E+02 -.100E+01 -.268E+01 0.721E+02 0.800E+00 -.125E+00 -.487E+00 0.197E+00 0.396E-03 -.842E-04 0.687E-03
0.194E+01 0.189E+03 0.505E+02 -.196E+01 -.187E+03 -.521E+02 0.326E-01 -.138E+01 0.157E+01 -.117E-02 -.107E-03 -.101E-03
0.167E+00 -.754E+02 -.147E+01 0.133E+00 0.753E+02 0.127E+01 -.317E+00 0.111E+00 0.206E+00 0.739E-03 -.199E-04 -.364E-04
0.206E+01 0.190E+03 -.503E+02 -.204E+01 -.188E+03 0.519E+02 -.181E-01 -.141E+01 -.162E+01 -.311E-04 -.342E-03 0.456E-04
-.389E+02 -.428E+03 0.428E+01 0.699E+02 0.447E+03 -.125E+02 -.310E+02 -.186E+02 0.819E+01 0.145E-01 -.870E-03 -.190E-01
0.174E+02 -.630E+03 0.113E+02 -.246E+02 0.651E+03 -.419E+02 0.715E+01 -.212E+02 0.306E+02 0.686E-02 -.502E-02 0.135E-01
-.256E+02 0.617E+03 0.508E+02 0.491E+02 -.638E+03 -.574E+02 -.234E+02 0.209E+02 0.655E+01 0.404E-02 0.286E-02 -.567E-02
-.256E+02 0.611E+03 -.506E+02 0.491E+02 -.632E+03 0.568E+02 -.234E+02 0.205E+02 -.622E+01 -.741E-02 0.224E-02 0.303E-02
-.256E+02 0.617E+03 0.511E+02 0.488E+02 -.639E+03 -.578E+02 -.232E+02 0.214E+02 0.666E+01 -.187E-01 -.654E-02 0.108E-01
-.257E+02 0.617E+03 -.508E+02 0.490E+02 -.638E+03 0.574E+02 -.233E+02 0.211E+02 -.658E+01 -.230E-02 -.211E-02 0.529E-02
-.191E+02 -.652E+03 0.766E+02 0.159E+02 0.665E+03 -.116E+03 0.324E+01 -.126E+02 0.399E+02 -.416E-01 -.184E-01 -.176E-01
0.686E+02 -.227E+03 -.336E+02 -.705E+02 0.224E+03 0.354E+02 0.197E+01 0.292E+01 -.172E+01 -.750E-04 0.351E-03 -.291E-02
0.414E+02 0.107E+03 -.310E+02 -.467E+02 -.108E+03 0.357E+02 0.528E+01 0.741E+00 -.468E+01 -.171E-05 -.143E-03 0.352E-04
0.412E+02 0.106E+03 0.305E+02 -.465E+02 -.107E+03 -.352E+02 0.527E+01 0.759E+00 0.465E+01 -.758E-03 -.721E-05 -.120E-03
0.410E+02 0.106E+03 -.312E+02 -.462E+02 -.107E+03 0.358E+02 0.523E+01 0.640E+00 -.469E+01 0.633E-03 -.303E-03 -.114E-02
0.413E+02 0.106E+03 0.311E+02 -.466E+02 -.107E+03 -.358E+02 0.527E+01 0.692E+00 0.470E+01 -.513E-03 -.326E-03 0.237E-03
0.231E+02 -.105E+03 -.779E+02 -.255E+02 0.106E+03 0.856E+02 0.238E+01 -.551E+00 -.775E+01 0.824E-03 -.785E-03 -.232E-03
-.601E+02 -.129E+03 -.482E+02 0.663E+02 0.131E+03 0.534E+02 -.610E+01 -.248E+01 -.506E+01 -.879E-03 -.493E-03 -.239E-03
0.540E+02 -.749E+02 -.548E+02 -.597E+02 0.763E+02 0.604E+02 0.572E+01 -.132E+01 -.550E+01 -.700E-03 -.305E-03 0.495E-03
-----------------------------------------------------------------------------------------------
0.924E+02 -.269E+02 -.592E+02 0.284E-13 -.597E-12 0.000E+00 -.923E+02 0.270E+02 0.592E+02 -.421E-01 -.341E-01 -.114E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.31612 6.25491 1.97292 -0.004027 0.004850 -0.007853
1.32217 8.20499 0.64105 0.005756 -0.016201 -0.005430
3.22593 6.27443 3.37386 -0.004924 0.015503 0.002332
3.24062 8.23218 4.69944 -0.008825 -0.002922 -0.004412
1.22692 14.17679 1.55536 0.010269 -0.006797 0.003009
2.32293 14.25528 4.06041 -0.010415 -0.008479 0.004317
1.30909 11.98534 0.67987 0.028965 0.017856 0.043779
3.18935 12.12952 4.71759 -0.018574 0.021076 -0.012143
1.31154 10.09620 2.04397 0.010395 0.014125 -0.013076
1.33769 4.26719 0.65911 -0.008330 -0.005115 0.001620
3.25118 10.18282 3.35322 -0.004338 0.006516 0.011464
3.25307 4.28807 4.69923 0.003254 -0.004827 -0.005460
5.14406 6.25141 1.98893 0.000949 -0.024922 0.010526
5.14542 8.18371 0.64841 -0.016807 0.014016 -0.010743
7.06585 6.25284 3.37044 0.003326 -0.002085 0.002054
7.05690 8.19473 4.70930 0.001787 -0.023857 0.015184
0.02915 14.03448 3.54995 -0.015371 -0.005447 -0.007539
5.17144 12.09231 0.58608 0.013667 0.007732 0.002711
7.10529 12.04684 4.66794 -0.035299 0.004508 -0.009010
5.14260 10.14291 1.94938 -0.003655 -0.010961 -0.005107
5.17089 4.27321 0.65985 0.003522 -0.001135 -0.007654
7.03602 10.10948 3.34408 -0.016046 0.012108 0.004517
7.08680 4.26711 4.69278 -0.000650 -0.001723 0.000570
5.35949 13.43769 1.58531 0.036724 -0.041337 -0.059079
6.66584 15.31880 3.90266 0.004502 0.003024 0.005916
1.41255 2.95991 1.73201 0.010625 0.001699 -0.011313
3.32981 2.99168 3.61442 0.009594 -0.013272 0.001746
5.24198 2.96187 1.72713 -0.012309 -0.003098 0.010235
7.15650 2.95856 3.62143 0.003155 0.005704 0.008309
3.69809 16.01804 1.82001 -0.050007 -0.043049 -0.028086
2.79479 15.16394 2.34158 0.033805 0.042640 0.011648
0.65260 2.88610 2.38565 -0.001213 -0.000778 0.000671
2.56791 2.91458 2.96267 -0.001687 -0.004522 -0.000453
4.48406 2.90171 2.38639 0.016322 -0.005713 -0.008945
6.39804 2.89151 2.96510 0.002065 -0.008636 -0.000998
6.39391 15.36151 4.84028 0.005131 0.013990 -0.039862
4.40205 16.29725 2.43533 0.065707 0.022206 0.055470
4.65003 13.57562 2.24249 -0.057044 0.027322 0.041086
-----------------------------------------------------------------------------------
total drift: -0.017439 0.020684 -0.015828
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -208.0281851781 eV
energy without entropy= -208.0302133117 energy(sigma->0) = -208.02886122
d Force = 0.7307318E-04[-0.105E-04, 0.157E-03] d Energy = 0.6885348E-04 0.422E-05
d Force = 0.3039971E+00[ 0.304E+00, 0.304E+00] d Ewald = 0.3039967E+00 0.423E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 120( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.4179570E-03 (-0.2314191E-02)
number of electron 143.9999885 magnetization
augmentation part -0.5736172 magnetization
free energy = -0.208028607087E+03 energy without entropy= -0.208030637415E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 120( 2) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.6815120E-04 (-0.7619696E-04)
number of electron 143.9999885 magnetization
augmentation part -0.5737593 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9462
0.9462
free energy = -0.208028675238E+03 energy without entropy= -0.208030705442E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 120( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.3134401E-05 (-0.2883228E-05)
number of electron 143.9999885 magnetization
augmentation part -0.5737593 magnetization
free energy = -0.208028672104E+03 energy without entropy= -0.208030702202E+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 -88.6292 2 -88.6610 3 -88.6384 4 -88.6712 5 -88.4038
6 -88.3956 7 -88.5477 8 -88.6099 9 -88.5426 10 -89.0235
11 -88.6872 12 -89.0249 13 -88.6194 14 -88.6265 15 -88.6310
16 -88.6427 17 -89.1049 18 -89.1238 19 -88.4969 20 -88.5760
21 -89.0224 22 -88.6185 23 -89.0316 24 -76.0432 25 -75.9958
26 -75.8757 27 -75.8740 28 -75.8572 29 -75.8712 30 -76.8889
31 -32.8936 32 -39.2093 33 -39.1935 34 -39.1677 35 -39.2034
36 -40.0929 37 -40.5818 38 -40.1387
E-fermi : 0.5491 XC(G=0): -5.5933 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3759 2.00000
2 -20.6045 2.00000
3 -20.3372 2.00000
4 -20.2393 2.00000
5 -20.0714 2.00000
6 -20.0663 2.00000
7 -19.5664 2.00000
8 -11.2723 2.00000
9 -10.7937 2.00000
10 -10.2868 2.00000
11 -9.7047 2.00000
12 -9.3536 2.00000
13 -9.2494 2.00000
14 -9.2009 2.00000
15 -8.9848 2.00000
16 -8.8429 2.00000
17 -8.7147 2.00000
18 -8.4790 2.00000
19 -8.1830 2.00000
20 -8.0359 2.00000
21 -8.0284 2.00000
22 -7.8327 2.00000
23 -7.5315 2.00000
24 -7.1915 2.00000
25 -7.0416 2.00000
26 -6.7709 2.00000
27 -6.4968 2.00000
28 -6.2982 2.00000
29 -6.2588 2.00000
30 -5.9059 2.00000
31 -5.6601 2.00000
32 -5.6237 2.00000
33 -5.3446 2.00000
34 -5.2481 2.00000
35 -5.0770 2.00000
36 -4.6609 2.00000
37 -4.6269 2.00000
38 -4.4772 2.00000
39 -4.4265 2.00000
40 -4.0315 2.00000
41 -3.9037 2.00000
42 -3.8999 2.00000
43 -3.8432 2.00000
44 -3.7404 2.00000
45 -3.6392 2.00000
46 -3.5682 2.00000
47 -3.4898 2.00000
48 -3.4720 2.00000
49 -3.3874 2.00000
50 -3.1917 2.00000
51 -2.9855 2.00000
52 -2.9720 2.00000
53 -2.8636 2.00000
54 -2.6243 2.00000
55 -2.4740 2.00000
56 -2.4356 2.00000
57 -2.2166 2.00000
58 -2.1217 2.00000
59 -2.0559 2.00000
60 -1.8947 2.00000
61 -1.6476 2.00000
62 -1.5437 2.00000
63 -1.4650 2.00000
64 -1.4051 2.00000
65 -1.2088 2.00000
66 -1.1336 2.00000
67 -0.8503 2.00000
68 -0.5483 2.00000
69 -0.4621 2.00000
70 -0.2886 2.00000
71 0.0213 2.00122
72 0.3814 1.99859
73 1.3900 -0.00000
74 1.4658 -0.00000
75 1.6253 -0.00000
76 1.6500 -0.00000
77 1.8209 -0.00000
78 1.8685 -0.00000
79 1.9852 -0.00000
80 2.0807 -0.00000
81 2.2015 -0.00000
82 2.4367 -0.00000
83 2.6749 -0.00000
84 2.8504 -0.00000
85 3.0165 -0.00000
86 3.2240 -0.00000
87 3.2939 -0.00000
88 3.3659 -0.00000
89 3.3767 -0.00000
90 3.4385 -0.00000
91 3.6136 -0.00000
92 3.6747 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.3756 2.00000
2 -20.4510 2.00000
3 -20.4403 2.00000
4 -20.3369 2.00000
5 -20.2394 2.00000
6 -19.7139 2.00000
7 -19.7022 2.00000
8 -10.8987 2.00000
9 -10.6851 2.00000
10 -10.5006 2.00000
11 -10.0596 2.00000
12 -9.8979 2.00000
13 -9.4667 2.00000
14 -9.3522 2.00000
15 -9.0249 2.00000
16 -8.6606 2.00000
17 -8.4168 2.00000
18 -8.2769 2.00000
19 -8.2498 2.00000
20 -8.0641 2.00000
21 -7.7877 2.00000
22 -7.4287 2.00000
23 -7.3670 2.00000
24 -7.2265 2.00000
25 -7.0928 2.00000
26 -6.7070 2.00000
27 -6.4018 2.00000
28 -6.3966 2.00000
29 -6.3623 2.00000
30 -6.0101 2.00000
31 -5.8055 2.00000
32 -5.5188 2.00000
33 -5.2737 2.00000
34 -5.0715 2.00000
35 -4.7108 2.00000
36 -4.6021 2.00000
37 -4.2832 2.00000
38 -4.2759 2.00000
39 -4.2153 2.00000
40 -4.0825 2.00000
41 -4.0349 2.00000
42 -3.8639 2.00000
43 -3.7974 2.00000
44 -3.7575 2.00000
45 -3.6691 2.00000
46 -3.6422 2.00000
47 -3.5420 2.00000
48 -3.4747 2.00000
49 -3.2621 2.00000
50 -3.2438 2.00000
51 -2.9819 2.00000
52 -2.8621 2.00000
53 -2.7767 2.00000
54 -2.7244 2.00000
55 -2.6091 2.00000
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band No. band energies occupation
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92 4.2739 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.050 26.582 0.001 0.001 -0.000 0.002 0.001 -0.000
26.582 37.096 0.001 0.001 -0.000 0.002 0.002 -0.000
0.001 0.001 4.274 -0.000 -0.000 7.969 -0.000 -0.000
0.001 0.001 -0.000 4.274 0.000 -0.000 7.969 0.000
-0.000 -0.000 -0.000 0.000 4.274 -0.000 0.000 7.969
0.002 0.002 7.969 -0.000 -0.000 14.869 -0.001 -0.000
0.001 0.002 -0.000 7.969 0.000 -0.001 14.869 0.000
-0.000 -0.000 -0.000 0.000 7.969 -0.000 0.000 14.869
total augmentation occupancy for first ion, spin component: 1
5.576 -2.089 0.006 0.041 0.007 -0.002 -0.012 -0.003
-2.089 0.896 -0.014 -0.039 -0.003 0.003 0.009 0.001
0.006 -0.014 2.982 0.007 0.002 -0.669 0.000 -0.001
0.041 -0.039 0.007 2.907 -0.005 0.001 -0.653 0.002
0.007 -0.003 0.002 -0.005 2.913 -0.001 0.002 -0.647
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-0.003 0.001 -0.001 0.002 -0.647 0.000 -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 54.17790 54.17790 54.17790
Ewald 13360.65179-16116.85038 13358.81133 31.76574 75.55397 -81.84045
Hartree 14811.75410-13593.39728 14702.50501 -5.90547 25.61483 -11.69562
E(xc) -534.04007 -534.99957 -533.02436 0.16728 0.14122 -0.14057
Local -29975.15533 27875.69884-29837.70739 -20.35647 -86.77025 81.53728
n-local 696.48866 693.84528 687.59913 0.64881 0.32325 -4.54020
augment -87.17241 -83.32420 -86.39991 -0.41272 -0.69248 1.11681
Kinetic 1675.89414 1700.44080 1649.51447 -5.75805 -13.92038 15.61132
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.5987784 -4.4086123 -4.5238217 0.1491197 0.2501697 0.0485679
in kB 3.9592762 -6.7165843 -6.8921074 0.2271860 0.3811372 0.0739940
external PRESSURE = -3.2164718 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
-----------------------------------------------------------------------------------------------
0.260E+00 0.929E+02 0.322E+01 -.195E+00 -.933E+02 -.347E+01 -.684E-01 0.335E+00 0.248E+00 0.467E-03 0.961E-04 0.498E-03
-.666E+00 0.103E+02 0.108E+00 0.685E+00 -.102E+02 -.208E+00 -.165E-01 -.891E-01 0.980E-01 0.167E-03 0.949E-03 0.103E-02
0.765E+00 0.913E+02 -.344E+01 -.693E+00 -.916E+02 0.359E+01 -.794E-01 0.388E+00 -.157E+00 -.663E-04 -.192E-03 -.171E-04
0.701E+00 0.784E+01 0.181E+01 -.588E+00 -.791E+01 -.137E+01 -.122E+00 0.723E-01 -.447E+00 0.318E-03 0.915E-04 -.344E-04
0.214E+02 -.317E+03 0.343E+02 -.204E+02 0.319E+03 -.324E+02 -.102E+01 -.174E+01 -.192E+01 0.505E-03 0.179E-02 0.144E-03
-.151E+02 -.322E+03 -.401E+02 0.139E+02 0.324E+03 0.379E+02 0.119E+01 -.226E+01 0.217E+01 -.739E-04 0.134E-02 -.397E-03
-.320E+01 -.168E+03 -.918E+01 0.347E+01 0.168E+03 0.820E+01 -.252E+00 0.283E+00 0.100E+01 -.181E-02 0.339E-03 -.176E-02
-.388E+01 -.183E+03 0.136E+02 0.360E+01 0.183E+03 -.116E+02 0.273E+00 0.416E+00 -.197E+01 0.938E-03 -.180E-03 -.216E-03
-.227E+01 -.761E+02 -.139E+01 0.215E+01 0.767E+02 0.104E+01 0.130E+00 -.649E+00 0.350E+00 -.862E-03 -.148E-02 0.637E-03
0.259E+01 0.190E+03 0.504E+02 -.257E+01 -.188E+03 -.520E+02 -.235E-01 -.148E+01 0.166E+01 0.112E-02 0.412E-03 0.285E-03
0.166E+00 -.841E+02 -.240E+01 -.413E+00 0.837E+02 0.195E+01 0.240E+00 0.402E+00 0.457E+00 0.590E-03 0.145E-05 0.438E-03
0.254E+01 0.188E+03 -.508E+02 -.257E+01 -.186E+03 0.525E+02 0.269E-01 -.129E+01 -.170E+01 -.120E-02 0.538E-03 -.119E-03
0.276E+00 0.934E+02 0.270E+01 -.280E+00 -.937E+02 -.298E+01 0.274E-02 0.277E+00 0.281E+00 0.605E-04 0.204E-02 -.300E-03
0.681E+00 0.128E+02 -.108E+01 -.659E+00 -.127E+02 0.679E+00 -.405E-01 -.155E+00 0.394E+00 0.647E-03 -.119E-02 0.101E-02
-.259E+00 0.933E+02 -.300E+01 0.231E+00 -.936E+02 0.327E+01 0.309E-01 0.308E+00 -.272E+00 0.465E-03 0.110E-02 -.908E-03
-.959E+00 0.116E+02 0.440E+00 0.759E+00 -.114E+02 -.292E+00 0.198E+00 -.186E+00 -.138E+00 0.622E-03 0.132E-02 -.585E-03
-.370E+02 -.252E+03 0.137E+02 0.403E+02 0.250E+03 -.136E+02 -.330E+01 0.177E+01 -.126E+00 0.141E-02 0.284E-03 0.361E-03
0.130E+02 -.121E+03 0.498E+02 -.130E+02 0.120E+03 -.504E+02 0.431E-01 0.121E+01 0.627E+00 -.129E-02 -.272E-03 0.135E-03
-.873E+00 -.167E+03 0.681E+01 0.975E+00 0.168E+03 -.611E+01 -.119E+00 -.455E+00 -.706E+00 0.431E-02 -.141E-03 0.802E-03
0.280E+01 -.715E+02 -.103E+01 -.268E+01 0.720E+02 0.819E+00 -.127E+00 -.483E+00 0.201E+00 0.547E-03 0.104E-03 0.787E-03
0.197E+01 0.189E+03 0.505E+02 -.200E+01 -.187E+03 -.521E+02 0.289E-01 -.138E+01 0.156E+01 -.153E-02 0.492E-03 -.356E-03
0.123E+00 -.754E+02 -.147E+01 0.169E+00 0.753E+02 0.127E+01 -.304E+00 0.968E-01 0.203E+00 0.198E-02 -.112E-02 -.458E-04
0.205E+01 0.190E+03 -.503E+02 -.204E+01 -.188E+03 0.519E+02 -.194E-01 -.142E+01 -.163E+01 0.116E-03 0.190E-03 0.719E-04
-.388E+02 -.428E+03 0.414E+01 0.699E+02 0.447E+03 -.123E+02 -.310E+02 -.185E+02 0.813E+01 -.969E-02 0.273E-01 0.121E-01
0.173E+02 -.630E+03 0.113E+02 -.245E+02 0.651E+03 -.420E+02 0.715E+01 -.212E+02 0.307E+02 0.515E-02 -.399E-02 0.140E-01
-.257E+02 0.617E+03 0.508E+02 0.491E+02 -.638E+03 -.574E+02 -.235E+02 0.209E+02 0.656E+01 -.101E-02 0.306E-02 -.150E-02
-.256E+02 0.611E+03 -.506E+02 0.491E+02 -.632E+03 0.568E+02 -.234E+02 0.205E+02 -.625E+01 -.165E-01 0.962E-02 0.318E-02
-.255E+02 0.617E+03 0.510E+02 0.487E+02 -.639E+03 -.577E+02 -.232E+02 0.214E+02 0.663E+01 -.201E-01 -.836E-02 0.100E-01
-.257E+02 0.617E+03 -.508E+02 0.491E+02 -.638E+03 0.574E+02 -.233E+02 0.211E+02 -.659E+01 -.579E-02 -.628E-02 0.283E-02
-.192E+02 -.652E+03 0.765E+02 0.161E+02 0.665E+03 -.116E+03 0.318E+01 -.126E+02 0.399E+02 -.218E-01 0.252E-02 -.585E-02
0.686E+02 -.227E+03 -.337E+02 -.705E+02 0.224E+03 0.354E+02 0.197E+01 0.292E+01 -.173E+01 -.939E-03 0.351E-03 -.205E-02
0.414E+02 0.107E+03 -.311E+02 -.467E+02 -.108E+03 0.358E+02 0.529E+01 0.741E+00 -.469E+01 -.769E-04 -.242E-03 0.476E-04
0.413E+02 0.106E+03 0.306E+02 -.466E+02 -.107E+03 -.352E+02 0.528E+01 0.760E+00 0.466E+01 -.107E-02 0.313E-03 0.146E-03
0.409E+02 0.106E+03 -.311E+02 -.461E+02 -.107E+03 0.358E+02 0.522E+01 0.640E+00 -.468E+01 0.510E-03 -.409E-03 -.125E-02
0.413E+02 0.106E+03 0.312E+02 -.466E+02 -.107E+03 -.359E+02 0.527E+01 0.699E+00 0.471E+01 -.542E-03 -.628E-03 0.291E-03
0.231E+02 -.105E+03 -.779E+02 -.255E+02 0.106E+03 0.857E+02 0.238E+01 -.564E+00 -.776E+01 0.178E-03 -.332E-03 0.101E-02
-.600E+02 -.129E+03 -.482E+02 0.661E+02 0.131E+03 0.532E+02 -.606E+01 -.246E+01 -.504E+01 -.123E-02 -.739E-04 -.482E-03
0.539E+02 -.751E+02 -.547E+02 -.597E+02 0.765E+02 0.602E+02 0.572E+01 -.134E+01 -.549E+01 0.251E-03 0.926E-03 -.117E-03
-----------------------------------------------------------------------------------------------
0.924E+02 -.270E+02 -.592E+02 -.568E-13 -.213E-12 -.711E-14 -.924E+02 0.270E+02 0.592E+02 -.652E-01 0.303E-01 0.338E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.31581 6.25501 1.97249 -0.002093 0.001697 -0.002661
1.32208 8.20480 0.64070 0.003741 -0.011909 -0.000870
3.22558 6.27465 3.37398 -0.006805 0.009054 -0.001649
3.24011 8.23223 4.69911 -0.007485 -0.001269 -0.005035
1.22745 14.17651 1.55546 0.012209 0.000532 0.008160
2.32263 14.25509 4.06081 -0.012917 -0.003649 0.003617
1.30899 11.98542 0.68075 0.015299 0.019835 0.026598
3.18809 12.12981 4.71762 -0.003497 0.016698 -0.007498
1.31150 10.09653 2.04345 0.004866 0.005234 -0.002027
1.33768 4.26706 0.65895 -0.004747 -0.008387 0.004308
3.25076 10.18306 3.35338 -0.005583 0.007315 0.007326
3.25334 4.28786 4.69917 0.002021 -0.003946 -0.007106
5.14389 6.25067 1.98901 -0.000462 -0.013269 0.006251
5.14467 8.18409 0.64771 -0.016977 0.000377 -0.000129
7.06571 6.25278 3.37070 0.003718 -0.003248 -0.002767
7.05667 8.19424 4.70965 -0.000842 -0.015544 0.009197
0.02886 14.03429 3.54983 -0.016898 0.000690 -0.007487
5.17150 12.09213 0.58602 -0.006050 0.000334 -0.001302
7.10368 12.04699 4.66757 -0.012145 0.005963 -0.004302
5.14205 10.14242 1.94907 -0.002422 -0.006025 -0.003265
5.17111 4.27291 0.65961 0.002660 0.001209 -0.006798
7.03538 10.10984 3.34415 -0.009558 0.001444 0.000635
7.08705 4.26712 4.69296 -0.003399 -0.004166 -0.005422
5.35968 13.43684 1.58508 0.028258 -0.026288 -0.038316
6.66567 15.31904 3.90219 0.009740 0.000093 -0.009468
1.41273 2.95979 1.73201 0.020006 0.004360 -0.020430
3.33038 2.99130 3.61434 0.016518 -0.011261 0.006470
5.24248 2.96198 1.72695 -0.027435 -0.009405 0.024514
7.15674 2.95871 3.62138 0.012252 0.005525 0.016930
3.69894 16.01779 1.82043 -0.009537 -0.024686 0.010096
2.79527 15.16437 2.34260 0.030684 0.038010 0.007035
0.65330 2.88606 2.38566 -0.011299 -0.001642 0.008339
2.56871 2.91407 2.96275 -0.008352 -0.004887 -0.005159
4.48429 2.90164 2.38682 0.031653 -0.003504 -0.022088
6.39868 2.89084 2.96520 -0.005484 -0.006551 -0.006176
6.39416 15.36323 4.83952 0.002631 0.012646 -0.027141
4.40358 16.29718 2.43701 0.023814 0.005786 0.017426
4.64950 13.57714 2.24151 -0.046084 0.022835 0.030193
-----------------------------------------------------------------------------------
total drift: -0.021138 0.021122 -0.025459
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -208.0286721037 eV
energy without entropy= -208.0307022023 energy(sigma->0) = -208.02934880
d Force = 0.4832247E-03[ 0.346E-03, 0.621E-03] d Energy = 0.4869256E-03-0.370E-05
d Force = 0.4721336E+00[ 0.472E+00, 0.472E+00] d Ewald = 0.4721335E+00 0.345E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000487 1 .order -0.000483 -0.000621 -0.000346
(g-gl).g = 0.223E-02 g.g = 0.204E-02 gl.gl = 0.273E-02
g(Force) = 0.204E-02 g(Stress)= 0.000E+00 ortho =-0.665E-04
gamma = 0.81593
trial = 0.31214
opt step = 0.70393 (harmonic = 0.70393) maximal distance =0.00389247
next E = -208.028885 (d E = -0.00070)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 121( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1123273E-03 (-0.3624784E-02)
number of electron 143.9999881 magnetization
augmentation part -0.5737288 magnetization
free energy = -0.208028787565E+03 energy without entropy= -0.208030820416E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 121( 2) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.1039057E-03 (-0.1174484E-03)
number of electron 143.9999881 magnetization
augmentation part -0.5739701 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9605
0.9605
free energy = -0.208028891471E+03 energy without entropy= -0.208030924101E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 121( 3) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) : 0.4355028E-05 (-0.4956237E-05)
number of electron 143.9999881 magnetization
augmentation part -0.5739701 magnetization
free energy = -0.208028887116E+03 energy without entropy= -0.208030919581E+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 -88.6289 2 -88.6605 3 -88.6376 4 -88.6706 5 -88.4040
6 -88.3953 7 -88.5466 8 -88.6082 9 -88.5414 10 -89.0234
11 -88.6859 12 -89.0253 13 -88.6181 14 -88.6255 15 -88.6301
16 -88.6417 17 -89.1052 18 -89.1216 19 -88.4965 20 -88.5743
21 -89.0208 22 -88.6176 23 -89.0307 24 -76.0433 25 -75.9959
26 -75.8750 27 -75.8766 28 -75.8545 29 -75.8699 30 -76.8904
31 -32.8951 32 -39.2136 33 -39.1984 34 -39.1583 35 -39.2069
36 -40.0974 37 -40.5626 38 -40.1333
E-fermi : 0.5503 XC(G=0): -5.5914 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3696 2.00000
2 -20.6043 2.00000
3 -20.3364 2.00000
4 -20.2399 2.00000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.3694 2.00000
2 -20.4522 2.00000
3 -20.4386 2.00000
4 -20.3361 2.00000
5 -20.2399 2.00000
6 -19.7150 2.00000
7 -19.7006 2.00000
8 -10.8978 2.00000
9 -10.6837 2.00000
10 -10.5001 2.00000
11 -10.0591 2.00000
12 -9.8961 2.00000
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14 -9.3524 2.00000
15 -9.0247 2.00000
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17 -8.4180 2.00000
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19 -8.2488 2.00000
20 -8.0624 2.00000
21 -7.7879 2.00000
22 -7.4287 2.00000
23 -7.3659 2.00000
24 -7.2249 2.00000
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31 -5.8037 2.00000
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k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.3692 2.00000
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k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.3689 2.00000
2 -20.4285 2.00000
3 -20.4145 2.00000
4 -20.3252 2.00000
5 -20.2486 2.00000
6 -19.7423 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
19.050 26.582 0.001 0.001 -0.000 0.002 0.001 -0.000
26.582 37.096 0.001 0.001 -0.000 0.002 0.002 -0.000
0.001 0.001 4.274 -0.000 -0.000 7.969 -0.000 -0.000
0.001 0.001 -0.000 4.274 0.000 -0.000 7.969 0.000
-0.000 -0.000 -0.000 0.000 4.274 -0.000 0.000 7.969
0.002 0.002 7.969 -0.000 -0.000 14.869 -0.001 -0.000
0.001 0.002 -0.000 7.969 0.000 -0.001 14.869 0.000
-0.000 -0.000 -0.000 0.000 7.969 -0.000 0.000 14.869
total augmentation occupancy for first ion, spin component: 1
5.575 -2.088 0.007 0.040 0.007 -0.002 -0.012 -0.003
-2.088 0.896 -0.014 -0.038 -0.003 0.003 0.009 0.001
0.007 -0.014 2.982 0.006 0.002 -0.669 0.000 -0.001
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0.007 -0.003 0.002 -0.005 2.912 -0.001 0.002 -0.646
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-0.003 0.001 -0.001 0.002 -0.646 0.000 -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 54.17790 54.17790 54.17790
Ewald 13359.85968-16116.14723 13358.30766 31.36298 76.06658 -81.92260
Hartree 14811.31270-13593.00178 14702.09591 -5.99630 25.72295 -11.66423
E(xc) -534.03293 -534.99604 -533.01842 0.16603 0.14169 -0.13923
Local -29973.97284 27874.63180-29836.79539 -19.94453 -87.29890 81.59242
n-local 696.46699 693.89269 687.59437 0.64561 0.35612 -4.56829
augment -87.16821 -83.32646 -86.39861 -0.40723 -0.69933 1.11659
Kinetic 1675.89531 1700.38958 1649.48698 -5.68783 -14.03127 15.60235
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.5385982 -4.3795450 -4.5495948 0.1387266 0.2578392 0.0170137
in kB 3.8675908 -6.6722998 -6.9313731 0.2113520 0.3928217 0.0259206
external PRESSURE = -3.2453607 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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0.231E+02 -.105E+03 -.780E+02 -.254E+02 0.106E+03 0.857E+02 0.238E+01 -.581E+00 -.777E+01 -.170E-04 -.253E-03 0.147E-02
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0.539E+02 -.753E+02 -.546E+02 -.597E+02 0.767E+02 0.600E+02 0.571E+01 -.136E+01 -.547E+01 0.520E-03 0.118E-02 -.291E-03
-----------------------------------------------------------------------------------------------
0.925E+02 -.271E+02 -.592E+02 0.142E-13 0.455E-12 -.711E-14 -.925E+02 0.271E+02 0.591E+02 -.766E-01 0.472E-01 0.403E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.31542 6.25514 1.97196 -0.000848 -0.001176 0.004476
1.32198 8.20456 0.64028 0.000027 -0.007607 0.004628
3.22514 6.27492 3.37414 -0.007488 0.003087 -0.007417
3.23945 8.23229 4.69868 -0.005356 0.002555 -0.007247
1.22813 14.17616 1.55558 0.013588 0.010829 0.013979
2.32225 14.25486 4.06132 -0.016642 0.003209 0.003489
1.30886 11.98552 0.68185 -0.002315 0.022713 0.006152
3.18651 12.13018 4.71767 0.015195 0.009188 -0.004286
1.31144 10.09694 2.04280 -0.003602 -0.005458 0.011230
1.33766 4.26690 0.65873 0.000888 -0.011471 0.008853
3.25023 10.18338 3.35357 -0.008054 0.007357 0.001234
3.25367 4.28759 4.69909 -0.000110 -0.003170 -0.008699
5.14367 6.24974 1.98910 -0.000894 0.001672 0.000539
5.14374 8.18456 0.64684 -0.013363 -0.017486 0.010857
7.06554 6.25272 3.37103 0.004327 -0.004833 -0.009116
7.05638 8.19362 4.71009 -0.001532 -0.002661 0.000246
0.02851 14.03406 3.54968 -0.018399 0.007753 -0.007629
5.17158 12.09190 0.58593 -0.030713 -0.009577 -0.006842
7.10167 12.04717 4.66710 0.019189 0.006863 0.004694
5.14135 10.14182 1.94868 -0.001237 0.000484 0.000447
5.17139 4.27253 0.65930 0.001557 0.005129 -0.004171
7.03458 10.11029 3.34424 -0.002570 -0.012781 -0.003039
7.08736 4.26714 4.69319 -0.006696 -0.007249 -0.012958
5.35992 13.43578 1.58480 0.016519 -0.007158 -0.013865
6.66546 15.31934 3.90160 0.016934 -0.002559 -0.028963
1.41294 2.95963 1.73201 0.032685 0.008777 -0.033003
3.33110 2.99083 3.61425 0.023854 -0.008292 0.013001
5.24311 2.96212 1.72671 -0.047981 -0.018627 0.043608
7.15704 2.95889 3.62132 0.023890 0.004865 0.028401
3.70001 16.01748 1.82096 0.043759 -0.001896 0.059638
2.79587 15.16491 2.34387 0.021224 0.028966 0.002881
0.65417 2.88601 2.38568 -0.023944 -0.002772 0.017851
2.56972 2.91342 2.96286 -0.016516 -0.005533 -0.011085
4.48458 2.90155 2.38735 0.050393 -0.000938 -0.038323
6.39948 2.89000 2.96532 -0.015149 -0.004085 -0.013031
6.39446 15.36540 4.83857 -0.000750 0.010807 -0.009687
4.40550 16.29710 2.43912 -0.029474 -0.015387 -0.031120
4.64885 13.57906 2.24029 -0.030396 0.016459 0.014276
-----------------------------------------------------------------------------------
total drift: -0.028920 0.027626 -0.029611
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -208.0288871160 eV
energy without entropy= -208.0309195812 energy(sigma->0) = -208.02956460
d Force = 0.2082257E-03[-0.173E-04, 0.434E-03] d Energy = 0.2150123E-03-0.679E-05
d Force = 0.5926536E+00[ 0.593E+00, 0.593E+00] d Ewald = 0.5926532E+00 0.373E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 122( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1563684E-03 (-0.6555980E-02)
number of electron 143.9999878 magnetization
augmentation part -0.5738163 magnetization
free energy = -0.208029047839E+03 energy without entropy= -0.208031081996E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 122( 2) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.2352847E-03 (-0.2679923E-03)
number of electron 143.9999878 magnetization
augmentation part -0.5738516 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8637
0.8637
free energy = -0.208029283124E+03 energy without entropy= -0.208031316783E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 122( 3) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) : 0.1285438E-04 (-0.7967279E-05)
number of electron 143.9999878 magnetization
augmentation part -0.5735329 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2608
1.2608 1.2608
free energy = -0.208029270270E+03 energy without entropy= -0.208031303742E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 122( 4) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) : 0.1622415E-05 (-0.3445709E-05)
number of electron 143.9999878 magnetization
augmentation part -0.5735329 magnetization
free energy = -0.208029268647E+03 energy without entropy= -0.208031302059E+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 -88.6274 2 -88.6592 3 -88.6362 4 -88.6689 5 -88.4038
6 -88.3945 7 -88.5454 8 -88.6065 9 -88.5399 10 -89.0212
11 -88.6844 12 -89.0233 13 -88.6171 14 -88.6239 15 -88.6289
16 -88.6403 17 -89.1047 18 -89.1191 19 -88.4954 20 -88.5726
21 -89.0205 22 -88.6165 23 -89.0292 24 -76.0438 25 -75.9948
26 -75.8752 27 -75.8711 28 -75.8538 29 -75.8707 30 -76.8948
31 -32.8974 32 -39.2026 33 -39.1904 34 -39.1781 35 -39.1994
36 -40.0969 37 -40.5782 38 -40.1170
E-fermi : 0.5520 XC(G=0): -5.5918 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3799 2.00000
2 -20.6029 2.00000
3 -20.3313 2.00000
4 -20.2388 2.00000
5 -20.0691 2.00000
6 -20.0659 2.00000
7 -19.5654 2.00000
8 -11.2694 2.00000
9 -10.7919 2.00000
10 -10.2853 2.00000
11 -9.7045 2.00000
12 -9.3546 2.00000
13 -9.2475 2.00000
14 -9.1982 2.00000
15 -8.9850 2.00000
16 -8.8403 2.00000
17 -8.7140 2.00000
18 -8.4807 2.00000
19 -8.1802 2.00000
20 -8.0341 2.00000
21 -8.0283 2.00000
22 -7.8309 2.00000
23 -7.5284 2.00000
24 -7.1883 2.00000
25 -7.0413 2.00000
26 -6.7692 2.00000
27 -6.4953 2.00000
28 -6.2959 2.00000
29 -6.2570 2.00000
30 -5.9046 2.00000
31 -5.6589 2.00000
32 -5.6228 2.00000
33 -5.3436 2.00000
34 -5.2469 2.00000
35 -5.0753 2.00000
36 -4.6596 2.00000
37 -4.6295 2.00000
38 -4.4752 2.00000
39 -4.4249 2.00000
40 -4.0320 2.00000
41 -3.9025 2.00000
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43 -3.8446 2.00000
44 -3.7405 2.00000
45 -3.6378 2.00000
46 -3.5667 2.00000
47 -3.4889 2.00000
48 -3.4703 2.00000
49 -3.3863 2.00000
50 -3.1910 2.00000
51 -2.9828 2.00000
52 -2.9692 2.00000
53 -2.8617 2.00000
54 -2.6207 2.00000
55 -2.4706 2.00000
56 -2.4335 2.00000
57 -2.2153 2.00000
58 -2.1179 2.00000
59 -2.0544 2.00000
60 -1.8931 2.00000
61 -1.6455 2.00000
62 -1.5421 2.00000
63 -1.4615 2.00000
64 -1.4030 2.00000
65 -1.2071 2.00000
66 -1.1312 2.00000
67 -0.8490 2.00000
68 -0.5479 2.00000
69 -0.4607 2.00000
70 -0.2857 2.00000
71 0.0263 2.00128
72 0.3843 1.99853
73 1.3931 -0.00000
74 1.4676 -0.00000
75 1.6282 -0.00000
76 1.6519 -0.00000
77 1.8222 -0.00000
78 1.8714 -0.00000
79 1.9889 -0.00000
80 2.0844 -0.00000
81 2.2035 -0.00000
82 2.4393 -0.00000
83 2.6778 -0.00000
84 2.8521 -0.00000
85 3.0157 -0.00000
86 3.2255 -0.00000
87 3.2956 -0.00000
88 3.3660 -0.00000
89 3.3800 -0.00000
90 3.4429 -0.00000
91 3.6128 -0.00000
92 3.6776 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.3797 2.00000
2 -20.4483 2.00000
3 -20.4399 2.00000
4 -20.3311 2.00000
5 -20.2389 2.00000
6 -19.7129 2.00000
7 -19.7010 2.00000
8 -10.8966 2.00000
9 -10.6818 2.00000
10 -10.4992 2.00000
11 -10.0579 2.00000
12 -9.8954 2.00000
13 -9.4679 2.00000
14 -9.3517 2.00000
15 -9.0249 2.00000
16 -8.6596 2.00000
17 -8.4189 2.00000
18 -8.2732 2.00000
19 -8.2512 2.00000
20 -8.0611 2.00000
21 -7.7871 2.00000
22 -7.4273 2.00000
23 -7.3645 2.00000
24 -7.2233 2.00000
25 -7.0894 2.00000
26 -6.7080 2.00000
27 -6.3998 2.00000
28 -6.3946 2.00000
29 -6.3589 2.00000
30 -6.0096 2.00000
31 -5.8022 2.00000
32 -5.5192 2.00000
33 -5.2731 2.00000
34 -5.0714 2.00000
35 -4.7110 2.00000
36 -4.6057 2.00000
37 -4.2808 2.00000
38 -4.2748 2.00000
39 -4.2126 2.00000
40 -4.0811 2.00000
41 -4.0352 2.00000
42 -3.8647 2.00000
43 -3.7960 2.00000
44 -3.7565 2.00000
45 -3.6682 2.00000
46 -3.6415 2.00000
47 -3.5407 2.00000
48 -3.4724 2.00000
49 -3.2607 2.00000
50 -3.2423 2.00000
51 -2.9799 2.00000
52 -2.8589 2.00000
53 -2.7749 2.00000
54 -2.7216 2.00000
55 -2.6057 2.00000
56 -2.5764 2.00000
57 -2.3630 2.00000
58 -2.2052 2.00000
59 -2.0354 2.00000
60 -2.0333 2.00000
61 -2.0109 2.00000
62 -1.9004 2.00000
63 -1.7511 2.00000
64 -1.5617 2.00000
65 -1.4055 2.00000
66 -1.2087 2.00000
67 -1.1862 2.00000
68 -1.1109 2.00000
69 -1.0667 2.00000
70 -0.7126 2.00000
71 -0.4834 2.00000
72 -0.3849 2.00000
73 1.4343 -0.00000
74 1.5147 -0.00000
75 1.6930 -0.00000
76 1.8234 -0.00000
77 2.1124 -0.00000
78 2.2718 -0.00000
79 2.4114 -0.00000
80 2.8184 -0.00000
81 2.9462 -0.00000
82 3.0283 -0.00000
83 3.2568 -0.00000
84 3.3385 -0.00000
85 3.4723 -0.00000
86 3.5173 -0.00000
87 3.6741 -0.00000
88 3.6856 -0.00000
89 3.8539 -0.00000
90 3.8770 -0.00000
91 3.9647 -0.00000
92 4.2712 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.3795 2.00000
2 -20.5718 2.00000
3 -20.3200 2.00000
4 -20.2482 2.00000
5 -20.0672 2.00000
6 -20.0639 2.00000
7 -19.6083 2.00000
8 -10.8136 2.00000
9 -10.4160 2.00000
10 -10.0062 2.00000
11 -9.6745 2.00000
12 -9.3987 2.00000
13 -9.3049 2.00000
14 -9.2059 2.00000
15 -9.1372 2.00000
16 -9.1213 2.00000
17 -8.9239 2.00000
18 -8.8029 2.00000
19 -8.4830 2.00000
20 -8.2662 2.00000
21 -8.2351 2.00000
22 -7.9158 2.00000
23 -7.6303 2.00000
24 -7.2253 2.00000
25 -7.1014 2.00000
26 -6.9363 2.00000
27 -6.4872 2.00000
28 -6.3419 2.00000
29 -6.1124 2.00000
30 -5.7778 2.00000
31 -5.7465 2.00000
32 -5.7201 2.00000
33 -5.6436 2.00000
34 -5.4003 2.00000
35 -4.9783 2.00000
36 -4.8795 2.00000
37 -4.6934 2.00000
38 -4.5650 2.00000
39 -4.4488 2.00000
40 -4.4411 2.00000
41 -4.4002 2.00000
42 -4.1489 2.00000
43 -3.9471 2.00000
44 -3.7290 2.00000
45 -3.6856 2.00000
46 -3.5465 2.00000
47 -3.4198 2.00000
48 -3.3724 2.00000
49 -3.3052 2.00000
50 -3.0819 2.00000
51 -2.7619 2.00000
52 -2.6806 2.00000
53 -2.6261 2.00000
54 -2.4707 2.00000
55 -2.2749 2.00000
56 -2.0566 2.00000
57 -1.8802 2.00000
58 -1.7529 2.00000
59 -1.6436 2.00000
60 -1.6030 2.00000
61 -1.5491 2.00000
62 -1.2791 2.00000
63 -1.2049 2.00000
64 -1.0889 2.00000
65 -0.9419 2.00000
66 -0.7712 2.00000
67 -0.6866 2.00000
68 -0.6268 2.00000
69 -0.5833 2.00000
70 -0.3688 2.00000
71 -0.2111 2.00000
72 -0.1140 2.00003
73 1.5529 -0.00000
74 1.6211 -0.00000
75 2.1023 -0.00000
76 2.2130 -0.00000
77 2.3259 -0.00000
78 2.3991 -0.00000
79 2.4586 -0.00000
80 2.5125 -0.00000
81 2.6127 -0.00000
82 2.7431 -0.00000
83 2.7935 -0.00000
84 3.0104 -0.00000
85 3.2284 -0.00000
86 3.3335 -0.00000
87 3.4176 -0.00000
88 3.4881 -0.00000
89 3.5653 -0.00000
90 3.8136 -0.00000
91 3.9156 -0.00000
92 3.9621 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.3792 2.00000
2 -20.4245 2.00000
3 -20.4159 2.00000
4 -20.3197 2.00000
5 -20.2481 2.00000
6 -19.7403 2.00000
7 -19.7286 2.00000
8 -10.4812 2.00000
9 -10.2562 2.00000
10 -10.1305 2.00000
11 -9.7781 2.00000
12 -9.7034 2.00000
13 -9.4376 2.00000
14 -9.3383 2.00000
15 -9.1346 2.00000
16 -8.9620 2.00000
17 -8.9226 2.00000
18 -8.8983 2.00000
19 -8.8335 2.00000
20 -8.3409 2.00000
21 -8.3299 2.00000
22 -8.1541 2.00000
23 -7.6491 2.00000
24 -7.1451 2.00000
25 -7.1288 2.00000
26 -6.6168 2.00000
27 -6.3274 2.00000
28 -5.9343 2.00000
29 -5.7178 2.00000
30 -5.6261 2.00000
31 -5.4795 2.00000
32 -5.3486 2.00000
33 -5.3185 2.00000
34 -5.1185 2.00000
35 -4.9171 2.00000
36 -4.7434 2.00000
37 -4.5924 2.00000
38 -4.4997 2.00000
39 -4.3291 2.00000
40 -4.2597 2.00000
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45 -3.7873 2.00000
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47 -3.4426 2.00000
48 -3.3203 2.00000
49 -3.2898 2.00000
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51 -3.1030 2.00000
52 -3.0162 2.00000
53 -2.8789 2.00000
54 -2.7195 2.00000
55 -2.6748 2.00000
56 -2.5236 2.00000
57 -2.3274 2.00000
58 -2.1448 2.00000
59 -2.0585 2.00000
60 -1.9266 2.00000
61 -1.7312 2.00000
62 -1.5013 2.00000
63 -1.4569 2.00000
64 -1.3798 2.00000
65 -1.2467 2.00000
66 -1.0306 2.00000
67 -0.9512 2.00000
68 -0.8498 2.00000
69 -0.6120 2.00000
70 -0.4942 2.00000
71 -0.3625 2.00000
72 -0.0823 2.00007
73 1.7369 -0.00000
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75 2.4581 -0.00000
76 2.5310 -0.00000
77 2.5744 -0.00000
78 2.7465 -0.00000
79 2.7800 -0.00000
80 2.9150 -0.00000
81 3.0396 -0.00000
82 3.1166 -0.00000
83 3.3178 -0.00000
84 3.4693 -0.00000
85 3.5516 -0.00000
86 3.6239 -0.00000
87 3.8015 -0.00000
88 3.9277 -0.00000
89 4.0338 -0.00000
90 4.1197 -0.00000
91 4.1438 -0.00000
92 4.2743 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.050 26.581 0.001 0.001 -0.000 0.002 0.001 -0.000
26.581 37.096 0.001 0.001 -0.000 0.002 0.002 -0.000
0.001 0.001 4.274 -0.000 -0.000 7.969 -0.000 -0.000
0.001 0.001 -0.000 4.274 0.000 -0.000 7.969 0.000
-0.000 -0.000 -0.000 0.000 4.274 -0.000 0.000 7.969
0.002 0.002 7.969 -0.000 -0.000 14.869 -0.001 -0.000
0.001 0.002 -0.000 7.969 0.000 -0.001 14.869 0.000
-0.000 -0.000 -0.000 0.000 7.969 -0.000 0.000 14.869
total augmentation occupancy for first ion, spin component: 1
5.575 -2.088 0.007 0.040 0.007 -0.002 -0.012 -0.003
-2.088 0.896 -0.015 -0.038 -0.003 0.004 0.009 0.001
0.007 -0.015 2.983 0.006 0.002 -0.669 0.001 -0.001
0.040 -0.038 0.006 2.907 -0.006 0.001 -0.653 0.002
0.007 -0.003 0.002 -0.006 2.911 -0.001 0.002 -0.646
-0.002 0.004 -0.669 0.001 -0.001 0.158 -0.001 0.000
-0.012 0.009 0.001 -0.653 0.002 -0.001 0.154 -0.001
-0.003 0.001 -0.001 0.002 -0.646 0.000 -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 54.17790 54.17790 54.17790
Ewald 13359.00374-16114.85895 13357.08298 31.15523 76.59342 -81.93426
Hartree 14810.68040-13592.27875 14701.34703 -6.05137 25.85998 -11.66748
E(xc) -534.03158 -534.99808 -533.01863 0.16582 0.14172 -0.13920
Local -29972.50056 27872.67635-29834.89376 -19.70837 -87.87681 81.61897
n-local 696.44253 693.93451 687.58005 0.63269 0.38400 -4.57251
augment -87.16813 -83.33057 -86.39451 -0.40441 -0.70554 1.11519
Kinetic 1675.86293 1700.33197 1649.51795 -5.64746 -14.11119 15.59101
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.4672356 -4.3456395 -4.6009845 0.1421447 0.2855804 0.0117271
in kB 3.7588689 -6.6206443 -7.0096662 0.2165595 0.4350858 0.0178664
external PRESSURE = -3.2904805 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 0.929E+02 0.320E+01 -.199E+00 -.933E+02 -.345E+01 -.693E-01 0.326E+00 0.257E+00 -.922E-04 -.840E-03 0.842E-04
-.639E+00 0.103E+02 0.582E-01 0.656E+00 -.102E+02 -.163E+00 -.190E-01 -.725E-01 0.111E+00 0.316E-03 -.204E-03 0.158E-03
0.775E+00 0.913E+02 -.342E+01 -.700E+00 -.916E+02 0.357E+01 -.831E-01 0.375E+00 -.160E+00 0.460E-04 -.600E-03 0.100E-03
0.703E+00 0.782E+01 0.184E+01 -.588E+00 -.789E+01 -.140E+01 -.120E+00 0.784E-01 -.451E+00 0.108E-03 -.167E-03 0.107E-03
0.213E+02 -.318E+03 0.343E+02 -.203E+02 0.319E+03 -.324E+02 -.998E+00 -.170E+01 -.190E+01 0.263E-03 0.316E-02 0.402E-03
-.150E+02 -.322E+03 -.401E+02 0.138E+02 0.324E+03 0.379E+02 0.118E+01 -.223E+01 0.216E+01 0.430E-03 0.317E-02 -.423E-03
-.305E+01 -.168E+03 -.906E+01 0.334E+01 0.168E+03 0.809E+01 -.300E+00 0.286E+00 0.953E+00 0.369E-04 0.102E-02 -.168E-03
-.393E+01 -.183E+03 0.136E+02 0.365E+01 0.183E+03 -.116E+02 0.300E+00 0.396E+00 -.197E+01 0.253E-03 0.113E-02 0.763E-04
-.218E+01 -.760E+02 -.142E+01 0.206E+01 0.766E+02 0.107E+01 0.108E+00 -.679E+00 0.363E+00 0.294E-03 -.736E-04 -.796E-04
0.259E+01 0.190E+03 0.504E+02 -.257E+01 -.188E+03 -.521E+02 -.136E-01 -.146E+01 0.165E+01 -.764E-03 -.218E-02 0.463E-03
0.148E+00 -.842E+02 -.242E+01 -.402E+00 0.838E+02 0.196E+01 0.247E+00 0.400E+00 0.453E+00 0.245E-03 0.934E-04 0.638E-04
0.263E+01 0.188E+03 -.507E+02 -.265E+01 -.186E+03 0.524E+02 0.186E-01 -.129E+01 -.171E+01 -.111E-03 -.135E-02 0.125E-03
0.271E+00 0.933E+02 0.273E+01 -.279E+00 -.936E+02 -.300E+01 0.528E-02 0.306E+00 0.270E+00 0.235E-03 -.760E-03 -.930E-05
0.660E+00 0.129E+02 -.113E+01 -.636E+00 -.127E+02 0.732E+00 -.323E-01 -.190E+00 0.410E+00 0.587E-04 -.307E-03 0.494E-04
-.254E+00 0.933E+02 -.295E+01 0.224E+00 -.936E+02 0.322E+01 0.313E-01 0.307E+00 -.283E+00 0.169E-03 -.113E-02 -.355E-04
-.953E+00 0.116E+02 0.469E+00 0.753E+00 -.114E+02 -.321E+00 0.196E+00 -.163E+00 -.151E+00 0.181E-03 -.284E-03 -.174E-04
-.370E+02 -.252E+03 0.137E+02 0.403E+02 0.250E+03 -.136E+02 -.329E+01 0.177E+01 -.133E+00 -.131E-02 0.453E-02 0.163E-03
0.132E+02 -.121E+03 0.499E+02 -.132E+02 0.119E+03 -.505E+02 0.464E-02 0.117E+01 0.612E+00 -.369E-03 0.518E-03 -.453E-03
-.106E+01 -.167E+03 0.679E+01 0.114E+01 0.168E+03 -.609E+01 -.476E-01 -.451E+00 -.692E+00 0.623E-03 0.121E-02 0.125E-03
0.279E+01 -.714E+02 -.107E+01 -.267E+01 0.719E+02 0.857E+00 -.132E+00 -.477E+00 0.214E+00 -.254E-04 0.242E-03 0.702E-04
0.196E+01 0.189E+03 0.505E+02 -.199E+01 -.188E+03 -.521E+02 0.256E-01 -.140E+01 0.157E+01 0.806E-03 -.350E-02 0.106E-02
0.498E-01 -.753E+02 -.147E+01 0.238E+00 0.752E+02 0.127E+01 -.287E+00 0.734E-01 0.200E+00 0.247E-03 0.996E-04 -.329E-05
0.207E+01 0.189E+03 -.503E+02 -.205E+01 -.188E+03 0.519E+02 -.257E-01 -.140E+01 -.162E+01 -.275E-03 -.303E-02 -.697E-03
-.387E+02 -.428E+03 0.384E+01 0.698E+02 0.446E+03 -.118E+02 -.311E+02 -.184E+02 0.799E+01 -.593E-02 0.100E-01 0.559E-02
0.172E+02 -.630E+03 0.113E+02 -.244E+02 0.651E+03 -.420E+02 0.714E+01 -.211E+02 0.307E+02 -.395E-02 0.717E-02 0.574E-02
-.256E+02 0.617E+03 0.507E+02 0.491E+02 -.638E+03 -.572E+02 -.234E+02 0.209E+02 0.656E+01 -.983E-02 -.584E-02 0.731E-02
-.255E+02 0.611E+03 -.506E+02 0.489E+02 -.632E+03 0.569E+02 -.235E+02 0.205E+02 -.625E+01 -.852E-02 -.290E-03 -.262E-02
-.257E+02 0.617E+03 0.512E+02 0.489E+02 -.638E+03 -.578E+02 -.232E+02 0.214E+02 0.666E+01 0.921E-02 -.160E-02 -.799E-02
-.258E+02 0.616E+03 -.506E+02 0.491E+02 -.637E+03 0.572E+02 -.233E+02 0.210E+02 -.659E+01 -.598E-02 -.761E-02 -.620E-02
-.193E+02 -.652E+03 0.766E+02 0.163E+02 0.665E+03 -.116E+03 0.308E+01 -.125E+02 0.399E+02 -.127E-01 0.623E-02 -.146E-01
0.689E+02 -.227E+03 -.338E+02 -.708E+02 0.224E+03 0.355E+02 0.195E+01 0.290E+01 -.173E+01 -.353E-03 0.214E-02 -.796E-03
0.413E+02 0.107E+03 -.311E+02 -.466E+02 -.108E+03 0.358E+02 0.527E+01 0.739E+00 -.469E+01 -.190E-03 -.726E-03 -.192E-03
0.413E+02 0.106E+03 0.306E+02 -.466E+02 -.107E+03 -.352E+02 0.527E+01 0.761E+00 0.465E+01 -.456E-03 -.448E-03 0.884E-04
0.409E+02 0.106E+03 -.312E+02 -.462E+02 -.107E+03 0.359E+02 0.524E+01 0.643E+00 -.470E+01 0.995E-03 -.514E-03 -.897E-03
0.412E+02 0.107E+03 0.312E+02 -.465E+02 -.107E+03 -.359E+02 0.526E+01 0.712E+00 0.470E+01 0.672E-03 -.706E-03 0.326E-03
0.230E+02 -.105E+03 -.780E+02 -.254E+02 0.106E+03 0.857E+02 0.238E+01 -.593E+00 -.776E+01 0.176E-03 0.821E-03 -.139E-02
-.599E+02 -.129E+03 -.482E+02 0.659E+02 0.131E+03 0.532E+02 -.605E+01 -.246E+01 -.503E+01 0.284E-03 0.960E-03 0.176E-03
0.539E+02 -.755E+02 -.544E+02 -.595E+02 0.769E+02 0.598E+02 0.569E+01 -.137E+01 -.543E+01 -.363E-03 0.103E-02 0.474E-03
-----------------------------------------------------------------------------------------------
0.926E+02 -.272E+02 -.591E+02 0.355E-13 -.426E-13 0.142E-13 -.926E+02 0.272E+02 0.591E+02 -.355E-01 0.114E-01 -.138E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.31513 6.25521 1.97166 0.001011 -0.004813 0.006869
1.32191 8.20426 0.64006 -0.000621 -0.002462 0.006272
3.22469 6.27517 3.37412 -0.007511 -0.002031 -0.009790
3.23890 8.23238 4.69825 -0.003780 0.003520 -0.006565
1.22885 14.17612 1.55593 0.015421 0.020452 0.017011
2.32167 14.25475 4.06174 -0.016188 0.009551 -0.000396
1.30873 11.98602 0.68274 -0.010042 0.019225 -0.008339
3.18569 12.13061 4.71762 0.020744 0.004258 -0.001441
1.31133 10.09713 2.04255 -0.008874 -0.010553 0.015310
1.33767 4.26657 0.65875 0.004693 0.001530 -0.002005
3.24970 10.18374 3.35374 -0.005587 0.006607 -0.002376
3.25390 4.28734 4.69888 -0.003346 -0.001096 -0.007560
5.14350 6.24911 1.98918 -0.001234 0.009829 -0.003630
5.14283 8.18457 0.64643 -0.006951 -0.025361 0.015770
7.06551 6.25258 3.37109 0.002610 -0.003903 -0.011244
7.05614 8.19314 4.71040 -0.003191 0.003219 -0.002302
0.02791 14.03404 3.54943 -0.011456 0.000305 -0.010217
5.17105 12.09156 0.58574 -0.035978 -0.016522 -0.010265
7.10061 12.04743 4.66686 0.032763 0.004346 0.009646
5.14084 10.14140 1.94842 -0.003428 0.003331 0.003905
5.17161 4.27236 0.65901 -0.002226 -0.002009 0.005895
7.03396 10.11037 3.34425 0.002017 -0.018324 -0.004863
7.08745 4.26702 4.69310 -0.004262 0.001726 -0.004695
5.36040 13.43490 1.58434 -0.031185 0.016358 0.038972
6.66563 15.31951 3.90064 0.005202 0.008348 -0.016436
1.41371 2.95968 1.73139 0.000231 -0.005886 0.005371
3.33206 2.99034 3.61443 -0.001417 -0.007611 0.001093
5.24264 2.96186 1.72737 0.009983 -0.007749 -0.008759
7.15770 2.95911 3.62182 0.004242 -0.009952 -0.004396
3.70158 16.01723 1.82246 0.023135 -0.006829 0.030605
2.79669 15.16583 2.34482 0.004098 0.009044 0.010666
0.65433 2.88592 2.38603 0.004061 0.000231 -0.004959
2.57011 2.91287 2.96273 0.002405 -0.003395 0.001986
4.48574 2.90147 2.38700 0.002552 -0.004011 -0.000501
6.39975 2.88934 2.96516 0.002227 -0.000470 0.002660
6.39465 15.36712 4.83772 0.002106 0.009342 -0.017158
4.40628 16.29675 2.44001 0.002079 -0.002927 -0.004095
4.64781 13.58071 2.23969 0.015696 0.004681 -0.030038
-----------------------------------------------------------------------------------
total drift: -0.029113 0.020781 -0.016101
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -208.0292686473 eV
energy without entropy= -208.0313020589 energy(sigma->0) = -208.02994645
d Force = 0.3593447E-03[ 0.116E-03, 0.603E-03] d Energy = 0.3815313E-03-0.222E-04
d Force = 0.7923510E+00[ 0.792E+00, 0.793E+00] d Ewald = 0.7923513E+00-0.249E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000382 1 .order -0.000359 -0.000603 -0.000116
(g-gl).g = 0.144E-02 g.g = 0.157E-02 gl.gl = 0.204E-02
g(Force) = 0.157E-02 g(Stress)= 0.000E+00 ortho =-0.442E-04
gamma = 0.70340
trial = 0.39050
opt step = 0.48340 (harmonic = 0.48340) maximal distance =0.00213224
next E = -208.029260 (d E = -0.00037)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 123( 1) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.7783405E-05 (-0.3706888E-03)
number of electron 143.9999877 magnetization
augmentation part -0.5737292 magnetization
free energy = -0.208029278053E+03 energy without entropy= -0.208031311814E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 123( 2) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.1222467E-04 (-0.1482565E-04)
number of electron 143.9999877 magnetization
augmentation part -0.5736239 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9167
0.9167
free energy = -0.208029290278E+03 energy without entropy= -0.208031323914E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 123( 3) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) : 0.6795781E-06 (-0.4932737E-06)
number of electron 143.9999877 magnetization
augmentation part -0.5736239 magnetization
free energy = -0.208029289598E+03 energy without entropy= -0.208031323190E+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 -88.6268 2 -88.6586 3 -88.6355 4 -88.6683 5 -88.4036
6 -88.3941 7 -88.5448 8 -88.6058 9 -88.5392 10 -89.0203
11 -88.6837 12 -89.0225 13 -88.6164 14 -88.6232 15 -88.6282
16 -88.6396 17 -89.1043 18 -89.1182 19 -88.4948 20 -88.5719
21 -89.0203 22 -88.6158 23 -89.0287 24 -76.0418 25 -75.9979
26 -75.8758 27 -75.8699 28 -75.8557 29 -75.8729 30 -76.8948
31 -32.8980 32 -39.2003 33 -39.1882 34 -39.1824 35 -39.1980
36 -40.0972 37 -40.5818 38 -40.1126
E-fermi : 0.5528 XC(G=0): -5.5931 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3819 2.00000
2 -20.6031 2.00000
3 -20.3296 2.00000
4 -20.2397 2.00000
5 -20.0688 2.00000
6 -20.0668 2.00000
7 -19.5658 2.00000
8 -11.2687 2.00000
9 -10.7914 2.00000
10 -10.2850 2.00000
11 -9.7046 2.00000
12 -9.3556 2.00000
13 -9.2468 2.00000
14 -9.1978 2.00000
15 -8.9846 2.00000
16 -8.8397 2.00000
17 -8.7140 2.00000
18 -8.4812 2.00000
19 -8.1796 2.00000
20 -8.0339 2.00000
21 -8.0287 2.00000
22 -7.8305 2.00000
23 -7.5277 2.00000
24 -7.1878 2.00000
25 -7.0409 2.00000
26 -6.7686 2.00000
27 -6.4951 2.00000
28 -6.2954 2.00000
29 -6.2569 2.00000
30 -5.9040 2.00000
31 -5.6587 2.00000
32 -5.6226 2.00000
33 -5.3432 2.00000
34 -5.2465 2.00000
35 -5.0752 2.00000
36 -4.6594 2.00000
37 -4.6299 2.00000
38 -4.4752 2.00000
39 -4.4245 2.00000
40 -4.0323 2.00000
41 -3.9027 2.00000
42 -3.8980 2.00000
43 -3.8445 2.00000
44 -3.7411 2.00000
45 -3.6376 2.00000
46 -3.5671 2.00000
47 -3.4891 2.00000
48 -3.4703 2.00000
49 -3.3859 2.00000
50 -3.1907 2.00000
51 -2.9822 2.00000
52 -2.9685 2.00000
53 -2.8616 2.00000
54 -2.6201 2.00000
55 -2.4699 2.00000
56 -2.4329 2.00000
57 -2.2149 2.00000
58 -2.1171 2.00000
59 -2.0539 2.00000
60 -1.8929 2.00000
61 -1.6450 2.00000
62 -1.5416 2.00000
63 -1.4606 2.00000
64 -1.4026 2.00000
65 -1.2066 2.00000
66 -1.1308 2.00000
67 -0.8484 2.00000
68 -0.5475 2.00000
69 -0.4601 2.00000
70 -0.2850 2.00000
71 0.0272 2.00128
72 0.3851 1.99853
73 1.3938 -0.00000
74 1.4682 -0.00000
75 1.6288 -0.00000
76 1.6524 -0.00000
77 1.8228 -0.00000
78 1.8720 -0.00000
79 1.9897 -0.00000
80 2.0851 -0.00000
81 2.2041 -0.00000
82 2.4398 -0.00000
83 2.6785 -0.00000
84 2.8526 -0.00000
85 3.0159 -0.00000
86 3.2261 -0.00000
87 3.2962 -0.00000
88 3.3664 -0.00000
89 3.3808 -0.00000
90 3.4437 -0.00000
91 3.6130 -0.00000
92 3.6782 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.3817 2.00000
2 -20.4476 2.00000
3 -20.4411 2.00000
4 -20.3294 2.00000
5 -20.2398 2.00000
6 -19.7132 2.00000
7 -19.7014 2.00000
8 -10.8961 2.00000
9 -10.6811 2.00000
10 -10.4987 2.00000
11 -10.0574 2.00000
12 -9.8950 2.00000
13 -9.4693 2.00000
14 -9.3512 2.00000
15 -9.0250 2.00000
16 -8.6589 2.00000
17 -8.4195 2.00000
18 -8.2722 2.00000
19 -8.2522 2.00000
20 -8.0605 2.00000
21 -7.7869 2.00000
22 -7.4267 2.00000
23 -7.3640 2.00000
24 -7.2227 2.00000
25 -7.0888 2.00000
26 -6.7078 2.00000
27 -6.3995 2.00000
28 -6.3941 2.00000
29 -6.3582 2.00000
30 -6.0094 2.00000
31 -5.8020 2.00000
32 -5.5190 2.00000
33 -5.2734 2.00000
34 -5.0711 2.00000
35 -4.7109 2.00000
36 -4.6062 2.00000
37 -4.2804 2.00000
38 -4.2754 2.00000
39 -4.2120 2.00000
40 -4.0811 2.00000
41 -4.0357 2.00000
42 -3.8645 2.00000
43 -3.7963 2.00000
44 -3.7563 2.00000
45 -3.6681 2.00000
46 -3.6417 2.00000
47 -3.5407 2.00000
48 -3.4720 2.00000
49 -3.2604 2.00000
50 -3.2423 2.00000
51 -2.9794 2.00000
52 -2.8583 2.00000
53 -2.7745 2.00000
54 -2.7210 2.00000
55 -2.6052 2.00000
56 -2.5758 2.00000
57 -2.3621 2.00000
58 -2.2048 2.00000
59 -2.0347 2.00000
60 -2.0328 2.00000
61 -2.0103 2.00000
62 -1.8998 2.00000
63 -1.7507 2.00000
64 -1.5614 2.00000
65 -1.4049 2.00000
66 -1.2081 2.00000
67 -1.1855 2.00000
68 -1.1106 2.00000
69 -1.0659 2.00000
70 -0.7120 2.00000
71 -0.4830 2.00000
72 -0.3846 2.00000
73 1.4348 -0.00000
74 1.5152 -0.00000
75 1.6937 -0.00000
76 1.8241 -0.00000
77 2.1131 -0.00000
78 2.2722 -0.00000
79 2.4118 -0.00000
80 2.8190 -0.00000
81 2.9469 -0.00000
82 3.0289 -0.00000
83 3.2573 -0.00000
84 3.3390 -0.00000
85 3.4729 -0.00000
86 3.5178 -0.00000
87 3.6748 -0.00000
88 3.6861 -0.00000
89 3.8545 -0.00000
90 3.8771 -0.00000
91 3.9652 -0.00000
92 4.2716 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.3815 2.00000
2 -20.5720 2.00000
3 -20.3179 2.00000
4 -20.2495 2.00000
5 -20.0669 2.00000
6 -20.0649 2.00000
7 -19.6087 2.00000
8 -10.8129 2.00000
9 -10.4156 2.00000
10 -10.0061 2.00000
11 -9.6743 2.00000
12 -9.3987 2.00000
13 -9.3047 2.00000
14 -9.2057 2.00000
15 -9.1368 2.00000
16 -9.1210 2.00000
17 -8.9238 2.00000
18 -8.8023 2.00000
19 -8.4827 2.00000
20 -8.2666 2.00000
21 -8.2352 2.00000
22 -7.9159 2.00000
23 -7.6296 2.00000
24 -7.2252 2.00000
25 -7.1009 2.00000
26 -6.9357 2.00000
27 -6.4867 2.00000
28 -6.3413 2.00000
29 -6.1118 2.00000
30 -5.7774 2.00000
31 -5.7460 2.00000
32 -5.7198 2.00000
33 -5.6432 2.00000
34 -5.4000 2.00000
35 -4.9780 2.00000
36 -4.8795 2.00000
37 -4.6933 2.00000
38 -4.5653 2.00000
39 -4.4489 2.00000
40 -4.4411 2.00000
41 -4.4004 2.00000
42 -4.1490 2.00000
43 -3.9474 2.00000
44 -3.7291 2.00000
45 -3.6857 2.00000
46 -3.5467 2.00000
47 -3.4199 2.00000
48 -3.3726 2.00000
49 -3.3057 2.00000
50 -3.0816 2.00000
51 -2.7616 2.00000
52 -2.6800 2.00000
53 -2.6256 2.00000
54 -2.4702 2.00000
55 -2.2743 2.00000
56 -2.0561 2.00000
57 -1.8796 2.00000
58 -1.7524 2.00000
59 -1.6430 2.00000
60 -1.6025 2.00000
61 -1.5484 2.00000
62 -1.2787 2.00000
63 -1.2042 2.00000
64 -1.0881 2.00000
65 -0.9412 2.00000
66 -0.7707 2.00000
67 -0.6860 2.00000
68 -0.6262 2.00000
69 -0.5828 2.00000
70 -0.3681 2.00000
71 -0.2105 2.00000
72 -0.1134 2.00003
73 1.5533 -0.00000
74 1.6217 -0.00000
75 2.1030 -0.00000
76 2.2136 -0.00000
77 2.3267 -0.00000
78 2.3997 -0.00000
79 2.4592 -0.00000
80 2.5131 -0.00000
81 2.6132 -0.00000
82 2.7437 -0.00000
83 2.7941 -0.00000
84 3.0110 -0.00000
85 3.2291 -0.00000
86 3.3339 -0.00000
87 3.4182 -0.00000
88 3.4886 -0.00000
89 3.5658 -0.00000
90 3.8142 -0.00000
91 3.9162 -0.00000
92 3.9627 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.3812 2.00000
2 -20.4238 2.00000
3 -20.4171 2.00000
4 -20.3176 2.00000
5 -20.2494 2.00000
6 -19.7407 2.00000
7 -19.7291 2.00000
8 -10.4807 2.00000
9 -10.2555 2.00000
10 -10.1301 2.00000
11 -9.7777 2.00000
12 -9.7034 2.00000
13 -9.4380 2.00000
14 -9.3377 2.00000
15 -9.1347 2.00000
16 -8.9612 2.00000
17 -8.9223 2.00000
18 -8.8978 2.00000
19 -8.8329 2.00000
20 -8.3414 2.00000
21 -8.3296 2.00000
22 -8.1550 2.00000
23 -7.6483 2.00000
24 -7.1449 2.00000
25 -7.1285 2.00000
26 -6.6164 2.00000
27 -6.3271 2.00000
28 -5.9338 2.00000
29 -5.7173 2.00000
30 -5.6258 2.00000
31 -5.4792 2.00000
32 -5.3481 2.00000
33 -5.3181 2.00000
34 -5.1183 2.00000
35 -4.9172 2.00000
36 -4.7433 2.00000
37 -4.5930 2.00000
38 -4.4998 2.00000
39 -4.3289 2.00000
40 -4.2598 2.00000
41 -4.0618 2.00000
42 -4.0398 2.00000
43 -3.9980 2.00000
44 -3.9609 2.00000
45 -3.7871 2.00000
46 -3.7034 2.00000
47 -3.4430 2.00000
48 -3.3202 2.00000
49 -3.2901 2.00000
50 -3.1519 2.00000
51 -3.1026 2.00000
52 -3.0159 2.00000
53 -2.8784 2.00000
54 -2.7191 2.00000
55 -2.6744 2.00000
56 -2.5231 2.00000
57 -2.3269 2.00000
58 -2.1440 2.00000
59 -2.0580 2.00000
60 -1.9261 2.00000
61 -1.7305 2.00000
62 -1.5007 2.00000
63 -1.4564 2.00000
64 -1.3791 2.00000
65 -1.2461 2.00000
66 -1.0301 2.00000
67 -0.9508 2.00000
68 -0.8494 2.00000
69 -0.6113 2.00000
70 -0.4936 2.00000
71 -0.3618 2.00000
72 -0.0817 2.00007
73 1.7372 -0.00000
74 2.0975 -0.00000
75 2.4586 -0.00000
76 2.5316 -0.00000
77 2.5750 -0.00000
78 2.7471 -0.00000
79 2.7806 -0.00000
80 2.9155 -0.00000
81 3.0402 -0.00000
82 3.1172 -0.00000
83 3.3182 -0.00000
84 3.4695 -0.00000
85 3.5520 -0.00000
86 3.6246 -0.00000
87 3.8021 -0.00000
88 3.9281 -0.00000
89 4.0344 -0.00000
90 4.1202 -0.00000
91 4.1445 -0.00000
92 4.2747 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.050 26.581 0.001 0.001 -0.000 0.002 0.001 -0.000
26.581 37.096 0.001 0.001 -0.000 0.002 0.002 -0.000
0.001 0.001 4.274 -0.000 -0.000 7.969 -0.000 -0.000
0.001 0.001 -0.000 4.274 0.000 -0.000 7.969 0.000
-0.000 -0.000 -0.000 0.000 4.274 -0.000 0.000 7.969
0.002 0.002 7.969 -0.000 -0.000 14.869 -0.001 -0.000
0.001 0.002 -0.000 7.969 0.000 -0.001 14.869 0.000
-0.000 -0.000 -0.000 0.000 7.969 -0.000 0.000 14.869
total augmentation occupancy for first ion, spin component: 1
5.575 -2.088 0.008 0.040 0.007 -0.002 -0.012 -0.003
-2.088 0.896 -0.015 -0.038 -0.003 0.004 0.009 0.001
0.008 -0.015 2.983 0.006 0.002 -0.669 0.001 -0.001
0.040 -0.038 0.006 2.907 -0.006 0.001 -0.653 0.002
0.007 -0.003 0.002 -0.006 2.911 -0.001 0.002 -0.646
-0.002 0.004 -0.669 0.001 -0.001 0.158 -0.001 0.000
-0.012 0.009 0.001 -0.653 0.002 -0.001 0.154 -0.001
-0.003 0.001 -0.001 0.002 -0.646 0.000 -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 54.17790 54.17790 54.17790
Ewald 13358.80011-16114.55229 13356.79158 31.10586 76.71856 -81.93685
Hartree 14810.47975-13592.03101 14701.11572 -6.06421 25.89199 -11.66841
E(xc) -534.02994 -534.99721 -533.01730 0.16576 0.14172 -0.13919
Local -29972.09038 27872.14043-29834.37889 -19.64948 -88.01161 81.62581
n-local 696.43529 693.93885 687.57491 0.62828 0.39166 -4.57472
augment -87.16644 -83.32972 -86.39196 -0.40375 -0.70701 1.11497
Kinetic 1675.86811 1700.33106 1649.53756 -5.63786 -14.12911 15.58952
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.4743905 -4.3219797 -4.5904933 0.1446062 0.2962017 0.0111324
in kB 3.7697695 -6.5845982 -6.9936826 0.2203097 0.4512675 0.0169604
external PRESSURE = -3.2695038 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
-----------------------------------------------------------------------------------------------
0.271E+00 0.929E+02 0.320E+01 -.201E+00 -.933E+02 -.345E+01 -.693E-01 0.326E+00 0.257E+00 -.170E-03 0.572E-05 0.441E-04
-.635E+00 0.103E+02 0.540E-01 0.653E+00 -.102E+02 -.160E+00 -.193E-01 -.726E-01 0.113E+00 -.697E-04 0.202E-03 0.169E-03
0.775E+00 0.913E+02 -.341E+01 -.700E+00 -.916E+02 0.356E+01 -.825E-01 0.373E+00 -.161E+00 0.810E-04 0.129E-03 0.561E-04
0.702E+00 0.782E+01 0.185E+01 -.587E+00 -.789E+01 -.140E+01 -.121E+00 0.788E-01 -.452E+00 0.108E-03 0.368E-05 0.262E-04
0.213E+02 -.318E+03 0.343E+02 -.203E+02 0.319E+03 -.324E+02 -.994E+00 -.170E+01 -.190E+01 0.118E-04 0.142E-02 -.407E-04
-.150E+02 -.322E+03 -.401E+02 0.138E+02 0.324E+03 0.379E+02 0.118E+01 -.223E+01 0.215E+01 0.160E-03 0.139E-02 -.998E-07
-.304E+01 -.168E+03 -.904E+01 0.333E+01 0.168E+03 0.808E+01 -.304E+00 0.287E+00 0.951E+00 -.459E-03 -.936E-04 -.369E-03
-.393E+01 -.183E+03 0.136E+02 0.365E+01 0.183E+03 -.116E+02 0.301E+00 0.395E+00 -.197E+01 0.233E-04 0.519E-04 -.334E-04
-.217E+01 -.760E+02 -.141E+01 0.206E+01 0.766E+02 0.107E+01 0.106E+00 -.681E+00 0.363E+00 -.214E-03 -.398E-03 -.823E-04
0.260E+01 0.190E+03 0.504E+02 -.258E+01 -.188E+03 -.521E+02 -.135E-01 -.145E+01 0.165E+01 -.637E-03 -.395E-04 0.187E-03
0.146E+00 -.842E+02 -.242E+01 -.400E+00 0.838E+02 0.196E+01 0.247E+00 0.399E+00 0.455E+00 0.123E-03 -.237E-03 0.108E-03
0.264E+01 0.188E+03 -.507E+02 -.267E+01 -.186E+03 0.524E+02 0.182E-01 -.128E+01 -.171E+01 -.286E-03 0.218E-03 -.822E-04
0.269E+00 0.933E+02 0.273E+01 -.277E+00 -.936E+02 -.300E+01 0.544E-02 0.308E+00 0.269E+00 0.288E-03 0.346E-03 -.133E-04
0.657E+00 0.129E+02 -.113E+01 -.632E+00 -.127E+02 0.736E+00 -.311E-01 -.192E+00 0.411E+00 0.317E-03 -.209E-03 0.110E-03
-.252E+00 0.933E+02 -.295E+01 0.222E+00 -.936E+02 0.322E+01 0.308E-01 0.307E+00 -.284E+00 0.426E-04 0.240E-04 0.947E-06
-.951E+00 0.116E+02 0.470E+00 0.751E+00 -.114E+02 -.322E+00 0.195E+00 -.161E+00 -.152E+00 0.120E-03 0.133E-03 -.106E-03
-.370E+02 -.252E+03 0.137E+02 0.403E+02 0.250E+03 -.135E+02 -.329E+01 0.177E+01 -.134E+00 0.130E-03 0.520E-03 0.163E-03
0.132E+02 -.121E+03 0.499E+02 -.132E+02 0.119E+03 -.505E+02 0.257E-02 0.117E+01 0.609E+00 0.595E-04 0.657E-03 0.369E-03
-.107E+01 -.167E+03 0.679E+01 0.115E+01 0.168E+03 -.609E+01 -.436E-01 -.450E+00 -.692E+00 0.821E-03 0.839E-04 0.121E-03
0.279E+01 -.714E+02 -.107E+01 -.266E+01 0.719E+02 0.861E+00 -.133E+00 -.476E+00 0.216E+00 0.283E-03 -.210E-03 0.154E-03
0.194E+01 0.189E+03 0.505E+02 -.197E+01 -.188E+03 -.521E+02 0.259E-01 -.140E+01 0.158E+01 0.632E-03 0.732E-04 -.325E-03
0.441E-01 -.753E+02 -.148E+01 0.244E+00 0.752E+02 0.127E+01 -.285E+00 0.720E-01 0.200E+00 0.372E-03 -.295E-03 0.982E-04
0.208E+01 0.189E+03 -.503E+02 -.206E+01 -.188E+03 0.520E+02 -.269E-01 -.140E+01 -.162E+01 -.217E-03 -.326E-04 0.122E-03
-.387E+02 -.428E+03 0.380E+01 0.698E+02 0.446E+03 -.117E+02 -.311E+02 -.184E+02 0.797E+01 -.542E-02 0.925E-02 0.609E-02
0.172E+02 -.630E+03 0.113E+02 -.244E+02 0.651E+03 -.420E+02 0.715E+01 -.210E+02 0.307E+02 -.341E-02 0.327E-02 0.890E-02
-.256E+02 0.617E+03 0.506E+02 0.490E+02 -.638E+03 -.572E+02 -.234E+02 0.209E+02 0.656E+01 -.818E-02 -.286E-02 0.665E-02
-.254E+02 0.611E+03 -.506E+02 0.489E+02 -.632E+03 0.568E+02 -.235E+02 0.205E+02 -.624E+01 -.816E-02 0.193E-02 -.212E-02
-.257E+02 0.617E+03 0.512E+02 0.489E+02 -.638E+03 -.579E+02 -.232E+02 0.214E+02 0.668E+01 0.774E-02 0.196E-02 -.778E-02
-.258E+02 0.616E+03 -.506E+02 0.491E+02 -.637E+03 0.572E+02 -.233E+02 0.210E+02 -.658E+01 -.527E-02 -.385E-02 -.554E-02
-.194E+02 -.652E+03 0.766E+02 0.163E+02 0.665E+03 -.116E+03 0.308E+01 -.125E+02 0.399E+02 -.982E-02 0.500E-02 -.126E-01
0.689E+02 -.227E+03 -.338E+02 -.709E+02 0.224E+03 0.355E+02 0.195E+01 0.290E+01 -.173E+01 0.194E-03 0.163E-02 -.122E-02
0.413E+02 0.107E+03 -.311E+02 -.465E+02 -.108E+03 0.358E+02 0.526E+01 0.739E+00 -.468E+01 -.305E-05 -.270E-03 -.294E-03
0.413E+02 0.106E+03 0.305E+02 -.465E+02 -.107E+03 -.352E+02 0.527E+01 0.761E+00 0.465E+01 -.263E-03 -.102E-04 0.282E-03
0.410E+02 0.106E+03 -.313E+02 -.462E+02 -.107E+03 0.360E+02 0.524E+01 0.644E+00 -.471E+01 -.612E-03 -.119E-03 0.427E-03
0.412E+02 0.107E+03 0.312E+02 -.465E+02 -.107E+03 -.359E+02 0.526E+01 0.713E+00 0.470E+01 0.350E-03 -.263E-03 0.887E-04
0.230E+02 -.105E+03 -.780E+02 -.254E+02 0.106E+03 0.857E+02 0.238E+01 -.596E+00 -.776E+01 -.284E-03 0.415E-03 0.668E-03
-.599E+02 -.129E+03 -.482E+02 0.659E+02 0.131E+03 0.532E+02 -.605E+01 -.246E+01 -.504E+01 0.669E-05 0.704E-03 -.170E-03
0.538E+02 -.755E+02 -.543E+02 -.595E+02 0.769E+02 0.597E+02 0.568E+01 -.137E+01 -.542E+01 0.756E-03 0.467E-03 -.567E-03
-----------------------------------------------------------------------------------------------
0.926E+02 -.272E+02 -.591E+02 0.199E-12 -.725E-12 0.782E-13 -.926E+02 0.272E+02 0.591E+02 -.309E-01 0.210E-01 -.649E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.31506 6.25523 1.97159 0.001236 -0.005659 0.007538
1.32189 8.20418 0.64001 -0.001312 -0.003014 0.007441
3.22458 6.27523 3.37411 -0.006987 -0.003539 -0.010414
3.23877 8.23240 4.69815 -0.004876 0.003815 -0.006813
1.22902 14.17611 1.55601 0.015698 0.022834 0.017773
2.32153 14.25473 4.06184 -0.016249 0.011195 -0.001319
1.30869 11.98614 0.68295 -0.013089 0.020175 -0.009844
3.18550 12.13071 4.71761 0.021898 0.003171 -0.000597
1.31130 10.09717 2.04249 -0.010306 -0.011702 0.016362
1.33767 4.26649 0.65876 0.005529 0.004711 -0.004584
3.24958 10.18382 3.35377 -0.006145 0.006050 -0.001625
3.25396 4.28728 4.69883 -0.004319 -0.000603 -0.007173
5.14346 6.24897 1.98920 -0.001670 0.012008 -0.004272
5.14262 8.18457 0.64633 -0.005572 -0.027175 0.016999
7.06550 6.25255 3.37111 0.002006 -0.003608 -0.011697
7.05609 8.19303 4.71048 -0.003978 0.005060 -0.003316
0.02777 14.03404 3.54937 -0.009495 -0.000773 -0.011358
5.17093 12.09148 0.58570 -0.037185 -0.017655 -0.011176
7.10036 12.04749 4.66681 0.033969 0.004350 0.010695
5.14072 10.14130 1.94835 -0.003676 0.004238 0.004631
5.17166 4.27232 0.65894 -0.003455 -0.003468 0.008310
7.03382 10.11039 3.34425 0.003299 -0.019383 -0.005208
7.08747 4.26699 4.69308 -0.003698 0.003928 -0.002605
5.36051 13.43469 1.58424 -0.037373 0.018697 0.047422
6.66567 15.31955 3.90041 0.003676 0.011153 -0.018283
1.41390 2.95970 1.73124 -0.005826 -0.009406 0.013036
3.33229 2.99023 3.61448 -0.004553 -0.008817 -0.000805
5.24253 2.96180 1.72753 0.019438 -0.004708 -0.017740
7.15786 2.95916 3.62194 0.001347 -0.013190 -0.010855
3.70196 16.01717 1.82282 0.018766 -0.007962 0.024009
2.79689 15.16605 2.34505 -0.000876 0.004339 0.012529
0.65437 2.88590 2.38611 0.010769 0.001086 -0.010479
2.57020 2.91274 2.96270 0.006893 -0.002907 0.005123
4.48601 2.90145 2.38692 -0.008532 -0.004834 0.008386
6.39982 2.88918 2.96512 0.006576 0.000459 0.006900
6.39470 15.36753 4.83752 0.002822 0.009121 -0.020074
4.40647 16.29667 2.44023 0.009886 0.000282 0.002664
4.64757 13.58110 2.23955 0.025367 0.001730 -0.039582
-----------------------------------------------------------------------------------
total drift: -0.021279 0.017215 -0.015337
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -208.0292895982 eV
energy without entropy= -208.0313231903 energy(sigma->0) = -208.02996746
d Force = 0.1772222E-04[ 0.788E-05, 0.276E-04] d Energy = 0.2095091E-04-0.323E-05
d Force = 0.1883693E+00[ 0.188E+00, 0.188E+00] d Ewald = 0.1883693E+00-0.110E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 124( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1927873E-03 (-0.3597805E-02)
number of electron 143.9999876 magnetization
augmentation part -0.5731961 magnetization
free energy = -0.208029483065E+03 energy without entropy= -0.208031515703E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 124( 2) ---------------------------------------
eigenvalue-minimisations : 844
total energy-change (2. order) :-0.1222743E-03 (-0.1401482E-03)
number of electron 143.9999876 magnetization
augmentation part -0.5728466 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8926
0.8926
free energy = -0.208029605339E+03 energy without entropy= -0.208031638156E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 124( 3) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.3955975E-05 (-0.4861229E-05)
number of electron 143.9999876 magnetization
augmentation part -0.5728466 magnetization
free energy = -0.208029601383E+03 energy without entropy= -0.208031634244E+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 -88.6267 2 -88.6583 3 -88.6354 4 -88.6682 5 -88.4032
6 -88.3936 7 -88.5447 8 -88.6060 9 -88.5390 10 -89.0198
11 -88.6839 12 -89.0223 13 -88.6163 14 -88.6230 15 -88.6282
16 -88.6393 17 -89.1039 18 -89.1186 19 -88.4947 20 -88.5721
21 -89.0202 22 -88.6155 23 -89.0284 24 -76.0370 25 -75.9990
26 -75.8753 27 -75.8703 28 -75.8564 29 -75.8724 30 -76.8962
31 -32.8988 32 -39.1997 33 -39.1868 34 -39.1853 35 -39.1969
36 -40.0958 37 -40.5966 38 -40.1284
E-fermi : 0.5530 XC(G=0): -5.5948 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3887 2.00000
2 -20.6028 2.00000
3 -20.3304 2.00000
4 -20.2405 2.00000
5 -20.0684 2.00000
6 -20.0668 2.00000
7 -19.5657 2.00000
8 -11.2684 2.00000
9 -10.7917 2.00000
10 -10.2857 2.00000
11 -9.7069 2.00000
12 -9.3603 2.00000
13 -9.2463 2.00000
14 -9.1981 2.00000
15 -8.9848 2.00000
16 -8.8393 2.00000
17 -8.7135 2.00000
18 -8.4816 2.00000
19 -8.1797 2.00000
20 -8.0338 2.00000
21 -8.0286 2.00000
22 -7.8300 2.00000
23 -7.5279 2.00000
24 -7.1879 2.00000
25 -7.0404 2.00000
26 -6.7681 2.00000
27 -6.4947 2.00000
28 -6.2952 2.00000
29 -6.2567 2.00000
30 -5.9033 2.00000
31 -5.6588 2.00000
32 -5.6224 2.00000
33 -5.3428 2.00000
34 -5.2465 2.00000
35 -5.0748 2.00000
36 -4.6594 2.00000
37 -4.6309 2.00000
38 -4.4748 2.00000
39 -4.4234 2.00000
40 -4.0319 2.00000
41 -3.9026 2.00000
42 -3.8979 2.00000
43 -3.8438 2.00000
44 -3.7413 2.00000
45 -3.6371 2.00000
46 -3.5671 2.00000
47 -3.4888 2.00000
48 -3.4702 2.00000
49 -3.3844 2.00000
50 -3.1899 2.00000
51 -2.9818 2.00000
52 -2.9681 2.00000
53 -2.8614 2.00000
54 -2.6199 2.00000
55 -2.4699 2.00000
56 -2.4326 2.00000
57 -2.2147 2.00000
58 -2.1169 2.00000
59 -2.0538 2.00000
60 -1.8931 2.00000
61 -1.6451 2.00000
62 -1.5412 2.00000
63 -1.4604 2.00000
64 -1.4023 2.00000
65 -1.2065 2.00000
66 -1.1305 2.00000
67 -0.8479 2.00000
68 -0.5473 2.00000
69 -0.4594 2.00000
70 -0.2849 2.00000
71 0.0270 2.00127
72 0.3853 1.99854
73 1.3945 -0.00000
74 1.4689 -0.00000
75 1.6287 -0.00000
76 1.6527 -0.00000
77 1.8228 -0.00000
78 1.8720 -0.00000
79 1.9902 -0.00000
80 2.0854 -0.00000
81 2.2053 -0.00000
82 2.4402 -0.00000
83 2.6792 -0.00000
84 2.8527 -0.00000
85 3.0164 -0.00000
86 3.2264 -0.00000
87 3.2962 -0.00000
88 3.3666 -0.00000
89 3.3809 -0.00000
90 3.4437 -0.00000
91 3.6133 -0.00000
92 3.6780 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.3884 2.00000
2 -20.4470 2.00000
3 -20.4412 2.00000
4 -20.3302 2.00000
5 -20.2405 2.00000
6 -19.7126 2.00000
7 -19.7017 2.00000
8 -10.8959 2.00000
9 -10.6808 2.00000
10 -10.4992 2.00000
11 -10.0575 2.00000
12 -9.8957 2.00000
13 -9.4748 2.00000
14 -9.3518 2.00000
15 -9.0256 2.00000
16 -8.6586 2.00000
17 -8.4204 2.00000
18 -8.2708 2.00000
19 -8.2523 2.00000
20 -8.0607 2.00000
21 -7.7872 2.00000
22 -7.4258 2.00000
23 -7.3637 2.00000
24 -7.2228 2.00000
25 -7.0890 2.00000
26 -6.7074 2.00000
27 -6.3991 2.00000
28 -6.3938 2.00000
29 -6.3577 2.00000
30 -6.0092 2.00000
31 -5.8016 2.00000
32 -5.5185 2.00000
33 -5.2734 2.00000
34 -5.0707 2.00000
35 -4.7099 2.00000
36 -4.6077 2.00000
37 -4.2802 2.00000
38 -4.2751 2.00000
39 -4.2109 2.00000
40 -4.0808 2.00000
41 -4.0365 2.00000
42 -3.8633 2.00000
43 -3.7961 2.00000
44 -3.7557 2.00000
45 -3.6673 2.00000
46 -3.6415 2.00000
47 -3.5409 2.00000
48 -3.4718 2.00000
49 -3.2600 2.00000
50 -3.2422 2.00000
51 -2.9794 2.00000
52 -2.8577 2.00000
53 -2.7738 2.00000
54 -2.7207 2.00000
55 -2.6052 2.00000
56 -2.5755 2.00000
57 -2.3614 2.00000
58 -2.2048 2.00000
59 -2.0342 2.00000
60 -2.0328 2.00000
61 -2.0100 2.00000
62 -1.8997 2.00000
63 -1.7502 2.00000
64 -1.5613 2.00000
65 -1.4045 2.00000
66 -1.2080 2.00000
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band No. band energies occupation
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k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
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2 -20.4232 2.00000
3 -20.4172 2.00000
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6 -19.7401 2.00000
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71 -0.3612 2.00000
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91 4.1450 -0.00000
92 4.2749 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.050 26.581 0.001 0.001 -0.000 0.002 0.001 -0.000
26.581 37.096 0.001 0.001 -0.000 0.002 0.002 -0.000
0.001 0.001 4.274 -0.000 -0.000 7.969 -0.001 -0.000
0.001 0.001 -0.000 4.274 0.000 -0.001 7.969 0.000
-0.000 -0.000 -0.000 0.000 4.274 -0.000 0.000 7.969
0.002 0.002 7.969 -0.001 -0.000 14.869 -0.001 -0.000
0.001 0.002 -0.001 7.969 0.000 -0.001 14.869 0.000
-0.000 -0.000 -0.000 0.000 7.969 -0.000 0.000 14.869
total augmentation occupancy for first ion, spin component: 1
5.577 -2.089 0.008 0.041 0.007 -0.002 -0.012 -0.003
-2.089 0.896 -0.015 -0.039 -0.004 0.004 0.009 0.002
0.008 -0.015 2.984 0.005 0.002 -0.669 0.001 -0.001
0.041 -0.039 0.005 2.908 -0.006 0.001 -0.653 0.002
0.007 -0.004 0.002 -0.006 2.912 -0.001 0.002 -0.647
-0.002 0.004 -0.669 0.001 -0.001 0.158 -0.001 0.000
-0.012 0.009 0.001 -0.653 0.002 -0.001 0.155 -0.001
-0.003 0.002 -0.001 0.002 -0.647 0.000 -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 54.17790 54.17790 54.17790
Ewald 13357.94014-16113.06504 13355.01018 30.91763 76.90286 -81.78696
Hartree 14809.37046-13590.58712 14699.62266 -6.12761 25.99256 -11.57884
E(xc) -534.03486 -535.00142 -533.02310 0.16541 0.14394 -0.13985
Local -29970.03571 27869.21586-29831.12159 -19.41857 -88.23936 81.37376
n-local 696.40412 693.90672 687.52725 0.62200 0.36939 -4.54450
augment -87.16551 -83.32597 -86.38479 -0.40187 -0.70927 1.11361
Kinetic 1675.86581 1700.32853 1649.62459 -5.61338 -14.17164 15.56596
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.5223534 -4.3505499 -4.5669018 0.1436073 0.2884796 0.0031767
in kB 3.8428418 -6.6281254 -6.9577406 0.2187878 0.4395028 0.0048398
external PRESSURE = -3.2476747 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
-----------------------------------------------------------------------------------------------
0.279E+00 0.929E+02 0.321E+01 -.207E+00 -.933E+02 -.346E+01 -.709E-01 0.323E+00 0.253E+00 -.205E-03 0.336E-03 -.281E-03
-.627E+00 0.102E+02 0.547E-01 0.645E+00 -.102E+02 -.162E+00 -.207E-01 -.684E-01 0.113E+00 -.185E-03 0.102E-02 0.361E-04
0.757E+00 0.913E+02 -.343E+01 -.685E+00 -.916E+02 0.357E+01 -.772E-01 0.369E+00 -.158E+00 0.792E-03 0.152E-03 0.807E-03
0.689E+00 0.779E+01 0.185E+01 -.577E+00 -.787E+01 -.140E+01 -.119E+00 0.780E-01 -.451E+00 0.595E-03 0.122E-03 0.113E-03
0.213E+02 -.318E+03 0.344E+02 -.203E+02 0.319E+03 -.325E+02 -.991E+00 -.170E+01 -.190E+01 -.614E-04 0.130E-02 -.621E-03
-.150E+02 -.322E+03 -.401E+02 0.138E+02 0.324E+03 0.379E+02 0.119E+01 -.223E+01 0.216E+01 0.458E-03 0.104E-02 0.444E-03
-.302E+01 -.168E+03 -.905E+01 0.331E+01 0.168E+03 0.809E+01 -.297E+00 0.278E+00 0.955E+00 -.604E-03 -.109E-02 -.306E-03
-.389E+01 -.183E+03 0.136E+02 0.361E+01 0.183E+03 -.116E+02 0.289E+00 0.394E+00 -.197E+01 -.135E-02 0.215E-03 -.185E-03
-.216E+01 -.760E+02 -.137E+01 0.204E+01 0.766E+02 0.103E+01 0.108E+00 -.676E+00 0.351E+00 -.212E-03 0.623E-03 -.107E-02
0.261E+01 0.190E+03 0.504E+02 -.259E+01 -.188E+03 -.521E+02 -.135E-01 -.145E+01 0.165E+01 -.485E-03 0.661E-03 0.129E-03
0.140E+00 -.842E+02 -.242E+01 -.395E+00 0.838E+02 0.197E+01 0.252E+00 0.400E+00 0.456E+00 0.150E-03 -.247E-03 0.310E-04
0.265E+01 0.188E+03 -.507E+02 -.268E+01 -.186E+03 0.524E+02 0.190E-01 -.128E+01 -.171E+01 -.191E-03 0.166E-02 0.254E-03
0.266E+00 0.933E+02 0.271E+01 -.275E+00 -.936E+02 -.299E+01 0.561E-02 0.302E+00 0.274E+00 0.399E-03 0.130E-03 0.528E-03
0.649E+00 0.129E+02 -.111E+01 -.626E+00 -.127E+02 0.720E+00 -.311E-01 -.185E+00 0.406E+00 0.927E-03 0.861E-03 -.555E-03
-.238E+00 0.933E+02 -.295E+01 0.210E+00 -.936E+02 0.322E+01 0.275E-01 0.309E+00 -.282E+00 -.226E-03 0.712E-03 0.402E-03
-.936E+00 0.115E+02 0.455E+00 0.737E+00 -.114E+02 -.308E+00 0.192E+00 -.163E+00 -.149E+00 0.109E-03 0.742E-03 0.118E-03
-.370E+02 -.252E+03 0.136E+02 0.403E+02 0.250E+03 -.135E+02 -.328E+01 0.176E+01 -.140E+00 0.105E-03 -.705E-03 0.870E-03
0.131E+02 -.121E+03 0.498E+02 -.132E+02 0.119E+03 -.505E+02 0.290E-01 0.120E+01 0.634E+00 0.309E-02 0.272E-02 0.750E-03
-.106E+01 -.167E+03 0.676E+01 0.113E+01 0.168E+03 -.606E+01 -.545E-01 -.456E+00 -.692E+00 0.629E-03 -.608E-03 0.308E-03
0.277E+01 -.714E+02 -.107E+01 -.264E+01 0.719E+02 0.859E+00 -.130E+00 -.478E+00 0.217E+00 0.146E-02 -.336E-03 0.496E-03
0.195E+01 0.189E+03 0.505E+02 -.198E+01 -.188E+03 -.520E+02 0.242E-01 -.141E+01 0.158E+01 0.337E-04 0.828E-03 -.224E-03
0.593E-01 -.753E+02 -.149E+01 0.233E+00 0.752E+02 0.128E+01 -.290E+00 0.803E-01 0.205E+00 0.235E-03 0.978E-03 0.574E-03
0.210E+01 0.189E+03 -.503E+02 -.208E+01 -.188E+03 0.520E+02 -.269E-01 -.140E+01 -.162E+01 -.494E-03 0.605E-03 0.186E-03
-.389E+02 -.427E+03 0.398E+01 0.700E+02 0.446E+03 -.119E+02 -.311E+02 -.183E+02 0.799E+01 0.249E-01 -.193E-02 -.331E-01
0.172E+02 -.630E+03 0.112E+02 -.243E+02 0.651E+03 -.420E+02 0.714E+01 -.210E+02 0.307E+02 -.922E-02 -.211E-02 0.329E-01
-.256E+02 0.617E+03 0.506E+02 0.490E+02 -.638E+03 -.572E+02 -.234E+02 0.209E+02 0.656E+01 -.106E-01 0.447E-02 0.306E-02
-.254E+02 0.611E+03 -.506E+02 0.489E+02 -.632E+03 0.568E+02 -.235E+02 0.205E+02 -.625E+01 -.137E-01 0.128E-01 -.348E-02
-.258E+02 0.617E+03 0.512E+02 0.490E+02 -.638E+03 -.579E+02 -.232E+02 0.214E+02 0.669E+01 -.602E-03 0.727E-02 -.268E-02
-.258E+02 0.616E+03 -.506E+02 0.491E+02 -.637E+03 0.572E+02 -.233E+02 0.210E+02 -.659E+01 -.131E-01 0.291E-02 -.313E-02
-.193E+02 -.652E+03 0.767E+02 0.163E+02 0.665E+03 -.117E+03 0.308E+01 -.125E+02 0.399E+02 -.421E-01 0.115E-01 -.471E-01
0.690E+02 -.227E+03 -.338E+02 -.710E+02 0.224E+03 0.355E+02 0.195E+01 0.290E+01 -.173E+01 -.117E-03 0.261E-02 -.407E-02
0.413E+02 0.107E+03 -.311E+02 -.465E+02 -.108E+03 0.358E+02 0.526E+01 0.738E+00 -.468E+01 -.113E-03 0.162E-03 -.474E-03
0.413E+02 0.106E+03 0.305E+02 -.465E+02 -.107E+03 -.352E+02 0.527E+01 0.760E+00 0.465E+01 -.610E-03 0.638E-03 0.951E-04
0.410E+02 0.106E+03 -.313E+02 -.463E+02 -.107E+03 0.360E+02 0.525E+01 0.644E+00 -.472E+01 -.305E-03 0.410E-03 -.867E-04
0.412E+02 0.107E+03 0.312E+02 -.465E+02 -.107E+03 -.359E+02 0.525E+01 0.714E+00 0.470E+01 0.105E-03 0.217E-03 0.481E-03
0.230E+02 -.106E+03 -.780E+02 -.254E+02 0.106E+03 0.857E+02 0.238E+01 -.603E+00 -.776E+01 -.303E-03 -.383E-04 0.116E-02
-.599E+02 -.129E+03 -.482E+02 0.661E+02 0.131E+03 0.533E+02 -.607E+01 -.247E+01 -.505E+01 -.295E-03 0.158E-02 -.495E-03
0.540E+02 -.756E+02 -.543E+02 -.597E+02 0.770E+02 0.598E+02 0.571E+01 -.139E+01 -.544E+01 0.114E-03 0.501E-03 -.273E-03
-----------------------------------------------------------------------------------------------
0.927E+02 -.274E+02 -.591E+02 0.284E-13 0.995E-13 0.213E-13 -.926E+02 0.274E+02 0.591E+02 -.609E-01 0.527E-01 -.543E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.31492 6.25516 1.97158 0.001666 -0.007149 0.005220
1.32182 8.20395 0.64004 -0.002456 0.000239 0.006731
3.22419 6.27530 3.37389 -0.004308 -0.006323 -0.010346
3.23835 8.23253 4.69777 -0.004907 0.002375 -0.004230
1.22975 14.17653 1.55656 0.013686 0.023774 0.017072
2.32088 14.25489 4.06205 -0.015540 0.011967 0.000922
1.30836 11.98682 0.68327 -0.008474 0.013990 -0.008666
3.18546 12.13102 4.71757 0.012213 0.003062 -0.001424
1.31103 10.09705 2.04268 -0.010546 -0.008361 0.010813
1.33778 4.26640 0.65868 0.006295 0.003988 -0.005718
3.24916 10.18414 3.35383 -0.003157 0.004862 -0.002028
3.25400 4.28713 4.69856 -0.003224 -0.000039 -0.004792
5.14333 6.24885 1.98916 -0.002436 0.009347 -0.002621
5.14199 8.18404 0.64643 -0.005698 -0.022867 0.014510
7.06552 6.25240 3.37091 -0.000134 -0.001587 -0.009458
7.05588 8.19285 4.71059 -0.006328 0.003243 -0.001855
0.02724 14.03401 3.54901 -0.004247 -0.002723 -0.012702
5.16990 12.09094 0.58537 -0.020420 0.001913 0.001478
7.10044 12.04772 4.66688 0.026377 -0.000329 0.010401
5.14036 10.14115 1.94830 -0.004122 0.001874 0.004890
5.17172 4.27215 0.65893 -0.004873 -0.003355 0.007998
7.03353 10.11005 3.34416 0.003964 -0.014385 -0.001780
7.08745 4.26700 4.69298 -0.001779 0.002734 -0.001138
5.36004 13.43456 1.58491 0.003551 -0.006849 -0.005860
6.66584 15.31987 3.89951 -0.002104 0.014964 -0.011333
1.41422 2.95954 1.73115 -0.008515 -0.008477 0.014672
3.33274 2.98978 3.61456 -0.010309 -0.006513 -0.003088
5.24265 2.96156 1.72755 0.029123 -0.002496 -0.026528
7.15826 2.95902 3.62201 -0.003203 -0.013646 -0.014467
3.70322 16.01687 1.82414 -0.006700 -0.012531 -0.007737
2.79734 15.16666 2.34584 -0.005211 -0.001254 0.017784
0.65467 2.88587 2.38610 0.012778 0.000990 -0.011929
2.57056 2.91236 2.96272 0.010493 -0.003072 0.007165
4.48650 2.90131 2.38689 -0.017331 -0.005876 0.015182
6.40010 2.88881 2.96517 0.010064 0.000958 0.009590
6.39487 15.36869 4.83664 0.003801 0.008343 -0.022994
4.40711 16.29647 2.44079 0.037837 0.010680 0.028632
4.64748 13.58208 2.23844 -0.015824 0.008530 -0.002367
-----------------------------------------------------------------------------------
total drift: -0.022968 0.016876 -0.014191
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -208.0296013834 eV
energy without entropy= -208.0316342441 energy(sigma->0) = -208.03027900
d Force = 0.3087915E-03[ 0.213E-03, 0.405E-03] d Energy = 0.3117852E-03-0.299E-05
d Force = 0.1154129E+01[ 0.115E+01, 0.115E+01] d Ewald = 0.1154129E+01 0.159E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000312 1 .order -0.000309 -0.000405 -0.000213
(g-gl).g = 0.853E-03 g.g = 0.943E-03 gl.gl = 0.157E-02
g(Force) = 0.943E-03 g(Stress)= 0.000E+00 ortho = 0.848E-04
gamma = 0.54171
trial = 0.40908
opt step = 0.86367 (harmonic = 0.86367) maximal distance =0.00279293
next E = -208.029717 (d E = -0.00043)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 125( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1511535E-04 (-0.4415443E-02)
number of electron 143.9999874 magnetization
augmentation part -0.5726416 magnetization
free energy = -0.208029590224E+03 energy without entropy= -0.208031621980E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 125( 2) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.1372653E-03 (-0.1619107E-03)
number of electron 143.9999874 magnetization
augmentation part -0.5722579 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9375
0.9375
free energy = -0.208029727489E+03 energy without entropy= -0.208031759483E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 125( 3) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) : 0.5445829E-05 (-0.6761523E-05)
number of electron 143.9999874 magnetization
augmentation part -0.5722579 magnetization
free energy = -0.208029722044E+03 energy without entropy= -0.208031754106E+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 -88.6264 2 -88.6581 3 -88.6354 4 -88.6681 5 -88.4028
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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 54.17790 54.17790 54.17790
Ewald 13356.98515-16111.41114 13353.02913 30.70757 77.10785 -81.61926
Hartree 14808.15719-13589.00619 14697.98927 -6.19752 26.10383 -11.48022
E(xc) -534.04029 -535.00628 -533.02937 0.16505 0.14621 -0.14059
Local -29967.77149 27865.98487-29827.52857 -19.16428 -88.49333 81.09395
n-local 696.37531 693.87275 687.47625 0.61901 0.34272 -4.51290
augment -87.16540 -83.32307 -86.37783 -0.39984 -0.71170 1.11199
Kinetic 1675.86665 1700.32453 1649.72066 -5.58660 -14.21888 15.54005
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.5850236 -4.3866310 -4.5425579 0.1433855 0.2767033 -0.0069737
in kB 3.9383207 -6.6830955 -6.9206524 0.2184498 0.4215614 -0.0106245
external PRESSURE = -3.2218091 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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0.541E+02 -.758E+02 -.543E+02 -.599E+02 0.772E+02 0.598E+02 0.575E+01 -.141E+01 -.546E+01 0.148E-03 0.745E-03 -.282E-03
-----------------------------------------------------------------------------------------------
0.928E+02 -.276E+02 -.591E+02 0.995E-13 -.313E-12 0.711E-14 -.927E+02 0.275E+02 0.592E+02 -.683E-01 0.656E-01 -.607E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.31476 6.25508 1.97156 0.002119 -0.008844 0.002784
1.32175 8.20369 0.64007 -0.006685 0.001767 0.004993
3.22375 6.27538 3.37365 0.000019 -0.008717 -0.008551
3.23789 8.23267 4.69735 -0.002611 0.000788 -0.002073
1.23055 14.17701 1.55717 0.010697 0.023805 0.013510
2.32016 14.25507 4.06229 -0.013804 0.011963 0.004619
1.30799 11.98758 0.68361 -0.002730 0.006085 -0.008466
3.18543 12.13136 4.71752 0.001381 0.002900 -0.002206
1.31074 10.09691 2.04288 -0.010774 -0.004599 0.004790
1.33791 4.26629 0.65859 0.005886 0.003774 -0.006057
3.24870 10.18450 3.35390 -0.000560 0.004941 -0.002428
3.25405 4.28696 4.69827 -0.002076 0.000611 -0.001957
5.14319 6.24872 1.98911 -0.003296 0.006338 -0.000554
5.14130 8.18344 0.64655 -0.001601 -0.016730 0.010453
7.06554 6.25223 3.37069 -0.003619 0.000410 -0.007594
7.05564 8.19266 4.71072 -0.008243 0.002506 -0.000761
0.02666 14.03398 3.54860 0.001178 -0.004359 -0.014897
5.16875 12.09033 0.58501 -0.002994 0.024602 0.017580
7.10052 12.04798 4.66697 0.017871 -0.005518 0.010277
5.13996 10.14097 1.94823 -0.004610 -0.000758 0.005307
5.17178 4.27197 0.65893 -0.006438 -0.003395 0.007861
7.03322 10.10967 3.34405 0.004581 -0.008826 0.002229
7.08743 4.26700 4.69287 0.000402 0.001223 0.000468
5.35953 13.43442 1.58566 0.050434 -0.036201 -0.066317
6.66602 15.32021 3.89850 -0.008692 0.019785 -0.004351
1.41458 2.95937 1.73104 -0.011116 -0.007395 0.016245
3.33324 2.98927 3.61466 -0.016020 -0.004307 -0.005138
5.24278 2.96130 1.72758 0.039055 0.000270 -0.035710
7.15871 2.95887 3.62208 -0.008465 -0.013847 -0.018369
3.70462 16.01653 1.82561 -0.035885 -0.018700 -0.043013
2.79784 15.16733 2.34671 -0.011089 -0.008490 0.022973
0.65501 2.88584 2.38609 0.014603 0.000781 -0.013035
2.57096 2.91195 2.96275 0.013967 -0.003352 0.009238
4.48704 2.90115 2.38685 -0.026658 -0.007038 0.022564
6.40042 2.88840 2.96522 0.014062 0.001446 0.012755
6.39505 15.36997 4.83567 0.004986 0.007512 -0.026473
4.40783 16.29626 2.44141 0.070226 0.022721 0.058440
4.64739 13.58316 2.23720 -0.063501 0.016854 0.040864
-----------------------------------------------------------------------------------
total drift: -0.024513 0.017410 -0.018800
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -208.0297220435 eV
energy without entropy= -208.0317541060 energy(sigma->0) = -208.03039940
d Force = 0.1127056E-03[-0.113E-04, 0.237E-03] d Energy = 0.1206601E-03-0.795E-05
d Force = 0.1282142E+01[ 0.128E+01, 0.128E+01] d Ewald = 0.1282142E+01 0.610E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 126( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1526273E-03 (-0.6779176E-03)
number of electron 143.9999873 magnetization
augmentation part -0.5725815 magnetization
free energy = -0.208029880117E+03 energy without entropy= -0.208031911593E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 126( 2) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.1575450E-04 (-0.1875733E-04)
number of electron 143.9999873 magnetization
augmentation part -0.5725775 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0788
1.0788
free energy = -0.208029895871E+03 energy without entropy= -0.208031927382E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 126( 3) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) : 0.2678644E-07 (-0.5607906E-06)
number of electron 143.9999873 magnetization
augmentation part -0.5725775 magnetization
free energy = -0.208029895844E+03 energy without entropy= -0.208031927353E+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 -88.6259 2 -88.6577 3 -88.6351 4 -88.6678 5 -88.4027
6 -88.3926 7 -88.5449 8 -88.6057 9 -88.5388 10 -89.0193
11 -88.6837 12 -89.0221 13 -88.6157 14 -88.6224 15 -88.6280
16 -88.6389 17 -89.1033 18 -89.1186 19 -88.4952 20 -88.5722
21 -89.0198 22 -88.6154 23 -89.0277 24 -76.0339 25 -75.9998
26 -75.8739 27 -75.8701 28 -75.8559 29 -75.8711 30 -76.8997
31 -32.8987 32 -39.1998 33 -39.1866 34 -39.1855 35 -39.1968
36 -40.0983 37 -40.6050 38 -40.1379
E-fermi : 0.5536 XC(G=0): -5.5959 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3952 2.00000
2 -20.6020 2.00000
3 -20.3303 2.00000
4 -20.2418 2.00000
5 -20.0678 2.00000
6 -20.0660 2.00000
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8 -11.2677 2.00000
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22 -7.8292 2.00000
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32 -5.6225 2.00000
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62 -1.5405 2.00000
63 -1.4599 2.00000
64 -1.4016 2.00000
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66 -1.1298 2.00000
67 -0.8468 2.00000
68 -0.5467 2.00000
69 -0.4583 2.00000
70 -0.2845 2.00000
71 0.0269 2.00125
72 0.3859 1.99856
73 1.3958 -0.00000
74 1.4703 -0.00000
75 1.6286 -0.00000
76 1.6533 -0.00000
77 1.8231 -0.00000
78 1.8719 -0.00000
79 1.9910 -0.00000
80 2.0859 -0.00000
81 2.2073 -0.00000
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85 3.0174 -0.00000
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91 3.6134 -0.00000
92 3.6778 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.3949 2.00000
2 -20.4462 2.00000
3 -20.4404 2.00000
4 -20.3301 2.00000
5 -20.2419 2.00000
6 -19.7116 2.00000
7 -19.7015 2.00000
8 -10.8956 2.00000
9 -10.6801 2.00000
10 -10.4997 2.00000
11 -10.0570 2.00000
12 -9.8963 2.00000
13 -9.4807 2.00000
14 -9.3517 2.00000
15 -9.0262 2.00000
16 -8.6578 2.00000
17 -8.4218 2.00000
18 -8.2690 2.00000
19 -8.2510 2.00000
20 -8.0608 2.00000
21 -7.7874 2.00000
22 -7.4242 2.00000
23 -7.3629 2.00000
24 -7.2228 2.00000
25 -7.0892 2.00000
26 -6.7064 2.00000
27 -6.3981 2.00000
28 -6.3931 2.00000
29 -6.3568 2.00000
30 -6.0089 2.00000
31 -5.8009 2.00000
32 -5.5186 2.00000
33 -5.2730 2.00000
34 -5.0706 2.00000
35 -4.7089 2.00000
36 -4.6105 2.00000
37 -4.2795 2.00000
38 -4.2739 2.00000
39 -4.2094 2.00000
40 -4.0804 2.00000
41 -4.0378 2.00000
42 -3.8617 2.00000
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44 -3.7546 2.00000
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46 -3.6411 2.00000
47 -3.5408 2.00000
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49 -3.2591 2.00000
50 -3.2416 2.00000
51 -2.9793 2.00000
52 -2.8567 2.00000
53 -2.7725 2.00000
54 -2.7201 2.00000
55 -2.6051 2.00000
56 -2.5750 2.00000
57 -2.3603 2.00000
58 -2.2047 2.00000
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60 -2.0325 2.00000
61 -2.0092 2.00000
62 -1.8993 2.00000
63 -1.7494 2.00000
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65 -1.4036 2.00000
66 -1.2077 2.00000
67 -1.1848 2.00000
68 -1.1104 2.00000
69 -1.0648 2.00000
70 -0.7123 2.00000
71 -0.4813 2.00000
72 -0.3837 2.00000
73 1.4355 -0.00000
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92 4.2717 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.3948 2.00000
2 -20.5710 2.00000
3 -20.3186 2.00000
4 -20.2517 2.00000
5 -20.0659 2.00000
6 -20.0641 2.00000
7 -19.6080 2.00000
8 -10.8120 2.00000
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10 -10.0093 2.00000
11 -9.6771 2.00000
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16 -9.1204 2.00000
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19 -8.4827 2.00000
20 -8.2672 2.00000
21 -8.2345 2.00000
22 -7.9170 2.00000
23 -7.6284 2.00000
24 -7.2234 2.00000
25 -7.1005 2.00000
26 -6.9354 2.00000
27 -6.4852 2.00000
28 -6.3405 2.00000
29 -6.1116 2.00000
30 -5.7764 2.00000
31 -5.7452 2.00000
32 -5.7190 2.00000
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35 -4.9758 2.00000
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39 -4.4480 2.00000
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46 -3.5457 2.00000
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50 -3.0810 2.00000
51 -2.7607 2.00000
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54 -2.4682 2.00000
55 -2.2737 2.00000
56 -2.0561 2.00000
57 -1.8785 2.00000
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60 -1.6019 2.00000
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62 -1.2780 2.00000
63 -1.2038 2.00000
64 -1.0886 2.00000
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66 -0.7699 2.00000
67 -0.6855 2.00000
68 -0.6253 2.00000
69 -0.5824 2.00000
70 -0.3663 2.00000
71 -0.2093 2.00000
72 -0.1125 2.00003
73 1.5539 -0.00000
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91 3.9161 -0.00000
92 3.9629 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.3944 2.00000
2 -20.4224 2.00000
3 -20.4164 2.00000
4 -20.3182 2.00000
5 -20.2516 2.00000
6 -19.7391 2.00000
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26 -6.6162 2.00000
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77 2.5763 -0.00000
78 2.7468 -0.00000
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88 3.9285 -0.00000
89 4.0346 -0.00000
90 4.1198 -0.00000
91 4.1460 -0.00000
92 4.2753 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.050 26.581 0.001 0.001 -0.000 0.002 0.001 -0.000
26.581 37.096 0.001 0.001 -0.000 0.002 0.002 -0.001
0.001 0.001 4.274 -0.000 -0.000 7.969 -0.001 -0.000
0.001 0.001 -0.000 4.274 0.000 -0.001 7.969 0.000
-0.000 -0.000 -0.000 0.000 4.274 -0.000 0.000 7.969
0.002 0.002 7.969 -0.001 -0.000 14.869 -0.001 -0.000
0.001 0.002 -0.001 7.969 0.000 -0.001 14.869 0.000
-0.000 -0.001 -0.000 0.000 7.969 -0.000 0.000 14.869
total augmentation occupancy for first ion, spin component: 1
5.580 -2.091 0.009 0.042 0.008 -0.002 -0.012 -0.003
-2.091 0.897 -0.016 -0.039 -0.004 0.004 0.009 0.002
0.009 -0.016 2.984 0.005 0.002 -0.669 0.001 -0.001
0.042 -0.039 0.005 2.909 -0.005 0.001 -0.653 0.002
0.008 -0.004 0.002 -0.005 2.914 -0.001 0.002 -0.647
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-0.003 0.002 -0.001 0.002 -0.647 0.000 -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 54.17790 54.17790 54.17790
Ewald 13356.38390-16110.59107 13352.05409 30.64572 77.16129 -81.49740
Hartree 14807.48413-13588.22794 14697.14569 -6.21233 26.13708 -11.43841
E(xc) -534.03879 -535.00458 -533.02805 0.16466 0.14695 -0.14118
Local -29966.48345 27864.39310-29825.72775 -19.10548 -88.56254 80.93908
n-local 696.38036 693.86793 687.47143 0.62191 0.33201 -4.50104
augment -87.16691 -83.32435 -86.37705 -0.39889 -0.71237 1.11058
Kinetic 1675.85331 1700.30338 1649.73983 -5.57132 -14.23725 15.52617
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.5904504 -4.4056417 -4.5439218 0.1442779 0.2651722 -0.0022064
in kB 3.9465884 -6.7120585 -6.9227302 0.2198095 0.4039937 -0.0033615
external PRESSURE = -3.2294001 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
-----------------------------------------------------------------------------------------------
0.291E+00 0.929E+02 0.323E+01 -.217E+00 -.933E+02 -.347E+01 -.733E-01 0.320E+00 0.247E+00 0.153E-04 0.397E-03 -.113E-03
-.616E+00 0.102E+02 0.571E-01 0.634E+00 -.101E+02 -.166E+00 -.258E-01 -.646E-01 0.113E+00 0.114E-03 0.206E-03 0.326E-04
0.731E+00 0.913E+02 -.345E+01 -.661E+00 -.916E+02 0.359E+01 -.684E-01 0.365E+00 -.151E+00 0.330E-03 0.242E-03 0.447E-03
0.671E+00 0.776E+01 0.186E+01 -.560E+00 -.783E+01 -.141E+01 -.116E+00 0.759E-01 -.452E+00 0.313E-03 -.722E-04 0.139E-04
0.213E+02 -.318E+03 0.345E+02 -.203E+02 0.319E+03 -.325E+02 -.990E+00 -.170E+01 -.190E+01 0.309E-03 0.137E-02 -.346E-03
-.149E+02 -.322E+03 -.402E+02 0.137E+02 0.324E+03 0.380E+02 0.119E+01 -.223E+01 0.217E+01 0.481E-03 0.135E-02 0.174E-03
-.300E+01 -.168E+03 -.907E+01 0.329E+01 0.168E+03 0.810E+01 -.285E+00 0.263E+00 0.961E+00 0.146E-03 -.147E-03 0.635E-04
-.383E+01 -.183E+03 0.136E+02 0.356E+01 0.183E+03 -.116E+02 0.271E+00 0.394E+00 -.198E+01 -.377E-03 0.415E-03 -.936E-05
-.214E+01 -.760E+02 -.131E+01 0.202E+01 0.766E+02 0.981E+00 0.112E+00 -.667E+00 0.335E+00 0.233E-03 0.227E-03 -.526E-03
0.261E+01 0.190E+03 0.504E+02 -.259E+01 -.188E+03 -.520E+02 -.157E-01 -.146E+01 0.165E+01 0.379E-04 0.681E-03 0.569E-06
0.131E+00 -.842E+02 -.243E+01 -.387E+00 0.838E+02 0.197E+01 0.256E+00 0.401E+00 0.459E+00 0.130E-03 -.172E-03 0.640E-04
0.267E+01 0.188E+03 -.507E+02 -.269E+01 -.186E+03 0.524E+02 0.201E-01 -.128E+01 -.171E+01 0.362E-04 0.883E-03 0.105E-04
0.263E+00 0.934E+02 0.268E+01 -.273E+00 -.936E+02 -.296E+01 0.549E-02 0.293E+00 0.282E+00 0.113E-03 0.110E-03 0.240E-03
0.641E+00 0.129E+02 -.108E+01 -.616E+00 -.127E+02 0.693E+00 -.260E-01 -.171E+00 0.397E+00 0.307E-03 0.467E-03 -.281E-03
-.216E+00 0.933E+02 -.296E+01 0.190E+00 -.936E+02 0.323E+01 0.216E-01 0.312E+00 -.280E+00 -.279E-04 0.548E-03 0.158E-03
-.912E+00 0.115E+02 0.430E+00 0.714E+00 -.114E+02 -.285E+00 0.188E+00 -.165E+00 -.146E+00 0.879E-04 0.104E-03 0.764E-04
-.370E+02 -.252E+03 0.136E+02 0.403E+02 0.250E+03 -.135E+02 -.328E+01 0.175E+01 -.148E+00 -.141E-03 0.833E-03 0.590E-03
0.131E+02 -.121E+03 0.498E+02 -.131E+02 0.119E+03 -.504E+02 0.634E-01 0.124E+01 0.663E+00 0.599E-03 0.516E-03 -.147E-03
-.102E+01 -.167E+03 0.673E+01 0.110E+01 0.168E+03 -.602E+01 -.702E-01 -.465E+00 -.693E+00 0.138E-03 0.477E-05 -.748E-05
0.273E+01 -.714E+02 -.107E+01 -.261E+01 0.719E+02 0.855E+00 -.127E+00 -.482E+00 0.218E+00 0.514E-03 -.174E-03 -.127E-04
0.197E+01 0.189E+03 0.505E+02 -.200E+01 -.187E+03 -.520E+02 0.219E-01 -.141E+01 0.158E+01 -.393E-03 0.730E-03 -.537E-05
0.867E-01 -.753E+02 -.152E+01 0.213E+00 0.752E+02 0.131E+01 -.296E+00 0.923E-01 0.213E+00 -.122E-04 0.343E-03 0.199E-03
0.214E+01 0.189E+03 -.503E+02 -.211E+01 -.188E+03 0.519E+02 -.259E-01 -.140E+01 -.162E+01 -.228E-03 0.666E-03 0.152E-03
-.391E+02 -.427E+03 0.411E+01 0.704E+02 0.445E+03 -.121E+02 -.312E+02 -.181E+02 0.798E+01 -.169E-03 0.694E-02 -.219E-02
0.171E+02 -.630E+03 0.111E+02 -.242E+02 0.651E+03 -.419E+02 0.712E+01 -.210E+02 0.307E+02 -.344E-02 -.143E-02 0.151E-01
-.256E+02 0.617E+03 0.506E+02 0.491E+02 -.638E+03 -.572E+02 -.235E+02 0.209E+02 0.657E+01 -.200E-02 0.415E-02 -.188E-02
-.254E+02 0.611E+03 -.506E+02 0.489E+02 -.632E+03 0.569E+02 -.235E+02 0.205E+02 -.626E+01 -.354E-02 0.728E-02 -.408E-03
-.258E+02 0.617E+03 0.512E+02 0.490E+02 -.638E+03 -.580E+02 -.232E+02 0.214E+02 0.670E+01 -.788E-02 0.278E-02 0.528E-02
-.258E+02 0.616E+03 -.506E+02 0.491E+02 -.637E+03 0.572E+02 -.234E+02 0.210E+02 -.659E+01 -.468E-02 0.411E-02 0.243E-02
-.194E+02 -.652E+03 0.767E+02 0.163E+02 0.664E+03 -.117E+03 0.304E+01 -.124E+02 0.399E+02 -.131E-01 0.959E-02 -.142E-01
0.692E+02 -.227E+03 -.338E+02 -.712E+02 0.224E+03 0.355E+02 0.195E+01 0.290E+01 -.173E+01 0.149E-03 0.164E-02 -.153E-02
0.413E+02 0.107E+03 -.311E+02 -.465E+02 -.108E+03 0.358E+02 0.526E+01 0.736E+00 -.468E+01 -.956E-04 0.171E-03 -.122E-03
0.413E+02 0.106E+03 0.306E+02 -.465E+02 -.107E+03 -.352E+02 0.527E+01 0.759E+00 0.465E+01 -.206E-03 0.405E-03 0.208E-04
0.410E+02 0.106E+03 -.313E+02 -.463E+02 -.107E+03 0.361E+02 0.525E+01 0.643E+00 -.472E+01 0.172E-03 0.292E-03 -.346E-03
0.412E+02 0.107E+03 0.312E+02 -.465E+02 -.107E+03 -.359E+02 0.526E+01 0.716E+00 0.470E+01 -.395E-03 0.205E-03 0.143E-03
0.230E+02 -.106E+03 -.780E+02 -.254E+02 0.106E+03 0.857E+02 0.238E+01 -.614E+00 -.776E+01 -.167E-03 0.210E-03 0.604E-03
-.600E+02 -.129E+03 -.482E+02 0.661E+02 0.131E+03 0.533E+02 -.609E+01 -.248E+01 -.506E+01 -.539E-03 0.838E-03 -.413E-03
0.541E+02 -.758E+02 -.543E+02 -.599E+02 0.772E+02 0.598E+02 0.575E+01 -.141E+01 -.546E+01 0.107E-03 0.527E-03 -.153E-03
-----------------------------------------------------------------------------------------------
0.928E+02 -.276E+02 -.591E+02 -.497E-13 -.369E-12 -.639E-13 -.928E+02 0.276E+02 0.591E+02 -.330E-01 0.472E-01 0.314E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.31470 6.25500 1.97156 0.001878 -0.008936 0.001017
1.32168 8.20358 0.64011 -0.007191 0.002968 0.003997
3.22356 6.27538 3.37349 0.001729 -0.009054 -0.007363
3.23768 8.23274 4.69715 -0.003800 -0.000179 -0.001805
1.23096 14.17733 1.55751 0.008686 0.021977 0.011756
2.31977 14.25520 4.06242 -0.013552 0.011082 0.006996
1.30781 11.98795 0.68373 0.000381 0.002643 -0.007412
3.18542 12.13153 4.71749 -0.003577 0.003104 -0.002608
1.31056 10.09682 2.04300 -0.010250 -0.002259 0.001352
1.33799 4.26626 0.65852 0.004902 0.001693 -0.004916
3.24848 10.18469 3.35392 0.000479 0.004034 -0.002721
3.25407 4.28689 4.69813 -0.001295 0.000764 -0.000831
5.14311 6.24870 1.98909 -0.003763 0.003985 0.000219
5.14098 8.18310 0.64665 -0.000244 -0.012495 0.007641
7.06553 6.25216 3.37056 -0.004654 0.001311 -0.006197
7.05550 8.19258 4.71077 -0.008890 0.001610 -0.000214
0.02640 14.03395 3.54835 0.001952 -0.003811 -0.014734
5.16822 12.09018 0.58493 0.005339 0.026948 0.018674
7.10064 12.04807 4.66705 0.013709 -0.008336 0.009381
5.13975 10.14089 1.94823 -0.004672 -0.001864 0.004738
5.17178 4.27187 0.65896 -0.006485 -0.001720 0.005486
7.03310 10.10946 3.34401 0.003989 -0.005538 0.003925
7.08742 4.26701 4.69282 0.000771 -0.000847 -0.000447
5.35953 13.43418 1.58569 0.043718 -0.034866 -0.060190
6.66607 15.32046 3.89803 -0.008646 0.021160 -0.010023
1.41469 2.95926 1.73107 -0.007369 -0.004903 0.010780
3.33339 2.98903 3.61468 -0.012652 -0.004152 -0.003549
5.24302 2.96118 1.72742 0.032325 -0.001973 -0.029566
7.15887 2.95874 3.62203 -0.006241 -0.011669 -0.014473
3.70508 16.01629 1.82607 -0.022991 -0.012987 -0.035432
2.79801 15.16760 2.34721 -0.012392 -0.010760 0.025305
0.65523 2.88583 2.38603 0.010908 0.000244 -0.010279
2.57120 2.91175 2.96280 0.011206 -0.004004 0.006777
4.48716 2.90105 2.38694 -0.021204 -0.006910 0.017709
6.40063 2.88822 2.96530 0.011920 0.001192 0.010368
6.39516 15.37059 4.83511 0.003915 0.007664 -0.023080
4.40848 16.29627 2.44196 0.062588 0.018932 0.051913
4.64705 13.58372 2.23683 -0.060528 0.015950 0.037806
-----------------------------------------------------------------------------------
total drift: -0.017819 0.016041 -0.010861
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -208.0298958444 eV
energy without entropy= -208.0319273530 energy(sigma->0) = -208.03057301
d Force = 0.1719529E-03[ 0.163E-03, 0.181E-03] d Energy = 0.1738009E-03-0.185E-05
d Force = 0.7562242E+00[ 0.756E+00, 0.756E+00] d Ewald = 0.7562240E+00 0.152E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000174 1 .order -0.000172 -0.000181 -0.000163
(g-gl).g = 0.197E-02 g.g = 0.190E-02 gl.gl = 0.943E-03
g(Force) = 0.190E-02 g(Stress)= 0.000E+00 ortho =-0.248E-04
gamma = 2.09201
trial = 0.09772
opt step = 0.39088 (harmonic = 0.97560) maximal distance =0.00260864
next E = -208.030626 (d E = -0.00090)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 127( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.2028959E-03 (-0.6173429E-02)
number of electron 143.9999870 magnetization
augmentation part -0.5727178 magnetization
free energy = -0.208030098767E+03 energy without entropy= -0.208032128814E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 127( 2) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.1760992E-03 (-0.1989299E-03)
number of electron 143.9999870 magnetization
augmentation part -0.5727443 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8971
0.8971
free energy = -0.208030274866E+03 energy without entropy= -0.208032304908E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 127( 3) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.6576352E-05 (-0.3406608E-05)
number of electron 143.9999870 magnetization
augmentation part -0.5727443 magnetization
free energy = -0.208030268290E+03 energy without entropy= -0.208032298273E+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 -88.6256 2 -88.6571 3 -88.6351 4 -88.6674 5 -88.4022
6 -88.3922 7 -88.5450 8 -88.6059 9 -88.5384 10 -89.0189
11 -88.6837 12 -89.0223 13 -88.6152 14 -88.6218 15 -88.6278
16 -88.6383 17 -89.1033 18 -89.1179 19 -88.4950 20 -88.5721
21 -89.0187 22 -88.6149 23 -89.0271 24 -76.0320 25 -76.0015
26 -75.8724 27 -75.8727 28 -75.8544 29 -75.8696 30 -76.9014
31 -32.8983 32 -39.2031 33 -39.1902 34 -39.1761 35 -39.1996
36 -40.1006 37 -40.5978 38 -40.1315
E-fermi : 0.5541 XC(G=0): -5.5961 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3942 2.00000
2 -20.6013 2.00000
3 -20.3275 2.00000
4 -20.2423 2.00000
5 -20.0683 2.00000
6 -20.0641 2.00000
7 -19.5645 2.00000
8 -11.2670 2.00000
9 -10.7922 2.00000
10 -10.2866 2.00000
11 -9.7084 2.00000
12 -9.3654 2.00000
13 -9.2447 2.00000
14 -9.1976 2.00000
15 -8.9827 2.00000
16 -8.8385 2.00000
17 -8.7109 2.00000
18 -8.4824 2.00000
19 -8.1791 2.00000
20 -8.0340 2.00000
21 -8.0264 2.00000
22 -7.8284 2.00000
23 -7.5279 2.00000
24 -7.1877 2.00000
25 -7.0381 2.00000
26 -6.7659 2.00000
27 -6.4931 2.00000
28 -6.2943 2.00000
29 -6.2556 2.00000
30 -5.9016 2.00000
31 -5.6583 2.00000
32 -5.6226 2.00000
33 -5.3416 2.00000
34 -5.2465 2.00000
35 -5.0737 2.00000
36 -4.6602 2.00000
37 -4.6340 2.00000
38 -4.4730 2.00000
39 -4.4225 2.00000
40 -4.0321 2.00000
41 -3.9009 2.00000
42 -3.8966 2.00000
43 -3.8437 2.00000
44 -3.7420 2.00000
45 -3.6358 2.00000
46 -3.5658 2.00000
47 -3.4875 2.00000
48 -3.4688 2.00000
49 -3.3812 2.00000
50 -3.1874 2.00000
51 -2.9801 2.00000
52 -2.9665 2.00000
53 -2.8601 2.00000
54 -2.6195 2.00000
55 -2.4692 2.00000
56 -2.4315 2.00000
57 -2.2139 2.00000
58 -2.1159 2.00000
59 -2.0528 2.00000
60 -1.8936 2.00000
61 -1.6455 2.00000
62 -1.5400 2.00000
63 -1.4595 2.00000
64 -1.4010 2.00000
65 -1.2060 2.00000
66 -1.1293 2.00000
67 -0.8460 2.00000
68 -0.5462 2.00000
69 -0.4576 2.00000
70 -0.2842 2.00000
71 0.0266 2.00123
72 0.3863 1.99858
73 1.3969 -0.00000
74 1.4716 -0.00000
75 1.6283 -0.00000
76 1.6536 -0.00000
77 1.8234 -0.00000
78 1.8715 -0.00000
79 1.9917 -0.00000
80 2.0863 -0.00000
81 2.2090 -0.00000
82 2.4409 -0.00000
83 2.6817 -0.00000
84 2.8534 -0.00000
85 3.0182 -0.00000
86 3.2276 -0.00000
87 3.2967 -0.00000
88 3.3677 -0.00000
89 3.3810 -0.00000
90 3.4439 -0.00000
91 3.6123 -0.00000
92 3.6774 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.3940 2.00000
2 -20.4467 2.00000
3 -20.4385 2.00000
4 -20.3273 2.00000
5 -20.2424 2.00000
6 -19.7109 2.00000
7 -19.7009 2.00000
8 -10.8956 2.00000
9 -10.6792 2.00000
10 -10.5003 2.00000
11 -10.0557 2.00000
12 -9.8963 2.00000
13 -9.4808 2.00000
14 -9.3504 2.00000
15 -9.0264 2.00000
16 -8.6561 2.00000
17 -8.4230 2.00000
18 -8.2690 2.00000
19 -8.2482 2.00000
20 -8.0610 2.00000
21 -7.7875 2.00000
22 -7.4226 2.00000
23 -7.3620 2.00000
24 -7.2230 2.00000
25 -7.0897 2.00000
26 -6.7052 2.00000
27 -6.3972 2.00000
28 -6.3927 2.00000
29 -6.3560 2.00000
30 -6.0084 2.00000
31 -5.8005 2.00000
32 -5.5187 2.00000
33 -5.2724 2.00000
34 -5.0706 2.00000
35 -4.7084 2.00000
36 -4.6120 2.00000
37 -4.2794 2.00000
38 -4.2725 2.00000
39 -4.2089 2.00000
40 -4.0803 2.00000
41 -4.0393 2.00000
42 -3.8607 2.00000
43 -3.7947 2.00000
44 -3.7541 2.00000
45 -3.6657 2.00000
46 -3.6409 2.00000
47 -3.5408 2.00000
48 -3.4714 2.00000
49 -3.2584 2.00000
50 -3.2409 2.00000
51 -2.9792 2.00000
52 -2.8560 2.00000
53 -2.7713 2.00000
54 -2.7193 2.00000
55 -2.6051 2.00000
56 -2.5748 2.00000
57 -2.3595 2.00000
58 -2.2047 2.00000
59 -2.0325 2.00000
60 -2.0323 2.00000
61 -2.0084 2.00000
62 -1.8989 2.00000
63 -1.7489 2.00000
64 -1.5611 2.00000
65 -1.4026 2.00000
66 -1.2078 2.00000
67 -1.1847 2.00000
68 -1.1099 2.00000
69 -1.0642 2.00000
70 -0.7125 2.00000
71 -0.4812 2.00000
72 -0.3832 2.00000
73 1.4354 -0.00000
74 1.5160 -0.00000
75 1.6987 -0.00000
76 1.8270 -0.00000
77 2.1166 -0.00000
78 2.2733 -0.00000
79 2.4127 -0.00000
80 2.8170 -0.00000
81 2.9473 -0.00000
82 3.0297 -0.00000
83 3.2561 -0.00000
84 3.3401 -0.00000
85 3.4737 -0.00000
86 3.5193 -0.00000
87 3.6774 -0.00000
88 3.6874 -0.00000
89 3.8565 -0.00000
90 3.8771 -0.00000
91 3.9646 -0.00000
92 4.2713 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.3938 2.00000
2 -20.5702 2.00000
3 -20.3153 2.00000
4 -20.2526 2.00000
5 -20.0664 2.00000
6 -20.0622 2.00000
7 -19.6074 2.00000
8 -10.8113 2.00000
9 -10.4173 2.00000
10 -10.0096 2.00000
11 -9.6763 2.00000
12 -9.4009 2.00000
13 -9.3077 2.00000
14 -9.2071 2.00000
15 -9.1345 2.00000
16 -9.1196 2.00000
17 -8.9213 2.00000
18 -8.8002 2.00000
19 -8.4819 2.00000
20 -8.2673 2.00000
21 -8.2337 2.00000
22 -7.9176 2.00000
23 -7.6274 2.00000
24 -7.2225 2.00000
25 -7.1004 2.00000
26 -6.9351 2.00000
27 -6.4842 2.00000
28 -6.3400 2.00000
29 -6.1117 2.00000
30 -5.7758 2.00000
31 -5.7451 2.00000
32 -5.7188 2.00000
33 -5.6414 2.00000
34 -5.3996 2.00000
35 -4.9751 2.00000
36 -4.8775 2.00000
37 -4.6938 2.00000
38 -4.5686 2.00000
39 -4.4473 2.00000
40 -4.4394 2.00000
41 -4.3997 2.00000
42 -4.1487 2.00000
43 -3.9481 2.00000
44 -3.7263 2.00000
45 -3.6830 2.00000
46 -3.5456 2.00000
47 -3.4192 2.00000
48 -3.3699 2.00000
49 -3.3047 2.00000
50 -3.0807 2.00000
51 -2.7600 2.00000
52 -2.6780 2.00000
53 -2.6249 2.00000
54 -2.4671 2.00000
55 -2.2733 2.00000
56 -2.0561 2.00000
57 -1.8777 2.00000
58 -1.7508 2.00000
59 -1.6416 2.00000
60 -1.6018 2.00000
61 -1.5472 2.00000
62 -1.2774 2.00000
63 -1.2037 2.00000
64 -1.0890 2.00000
65 -0.9402 2.00000
66 -0.7694 2.00000
67 -0.6854 2.00000
68 -0.6248 2.00000
69 -0.5821 2.00000
70 -0.3657 2.00000
71 -0.2086 2.00000
72 -0.1126 2.00003
73 1.5536 -0.00000
74 1.6236 -0.00000
75 2.1041 -0.00000
76 2.2157 -0.00000
77 2.3286 -0.00000
78 2.4010 -0.00000
79 2.4592 -0.00000
80 2.5146 -0.00000
81 2.6150 -0.00000
82 2.7456 -0.00000
83 2.7961 -0.00000
84 3.0123 -0.00000
85 3.2291 -0.00000
86 3.3364 -0.00000
87 3.4183 -0.00000
88 3.4881 -0.00000
89 3.5675 -0.00000
90 3.8141 -0.00000
91 3.9162 -0.00000
92 3.9630 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.3934 2.00000
2 -20.4229 2.00000
3 -20.4145 2.00000
4 -20.3150 2.00000
5 -20.2525 2.00000
6 -19.7384 2.00000
7 -19.7286 2.00000
8 -10.4817 2.00000
9 -10.2536 2.00000
10 -10.1321 2.00000
11 -9.7762 2.00000
12 -9.7073 2.00000
13 -9.4426 2.00000
14 -9.3365 2.00000
15 -9.1376 2.00000
16 -8.9595 2.00000
17 -8.9209 2.00000
18 -8.8952 2.00000
19 -8.8333 2.00000
20 -8.3384 2.00000
21 -8.3269 2.00000
22 -8.1605 2.00000
23 -7.6468 2.00000
24 -7.1422 2.00000
25 -7.1264 2.00000
26 -6.6162 2.00000
27 -6.3249 2.00000
28 -5.9326 2.00000
29 -5.7167 2.00000
30 -5.6233 2.00000
31 -5.4790 2.00000
32 -5.3469 2.00000
33 -5.3171 2.00000
34 -5.1174 2.00000
35 -4.9164 2.00000
36 -4.7407 2.00000
37 -4.5989 2.00000
38 -4.4985 2.00000
39 -4.3283 2.00000
40 -4.2577 2.00000
41 -4.0606 2.00000
42 -4.0398 2.00000
43 -3.9956 2.00000
44 -3.9606 2.00000
45 -3.7836 2.00000
46 -3.7002 2.00000
47 -3.4426 2.00000
48 -3.3193 2.00000
49 -3.2881 2.00000
50 -3.1512 2.00000
51 -3.1005 2.00000
52 -3.0138 2.00000
53 -2.8769 2.00000
54 -2.7178 2.00000
55 -2.6729 2.00000
56 -2.5234 2.00000
57 -2.3255 2.00000
58 -2.1426 2.00000
59 -2.0574 2.00000
60 -1.9255 2.00000
61 -1.7285 2.00000
62 -1.4974 2.00000
63 -1.4564 2.00000
64 -1.3778 2.00000
65 -1.2458 2.00000
66 -1.0285 2.00000
67 -0.9490 2.00000
68 -0.8490 2.00000
69 -0.6112 2.00000
70 -0.4919 2.00000
71 -0.3600 2.00000
72 -0.0813 2.00007
73 1.7381 -0.00000
74 2.0986 -0.00000
75 2.4614 -0.00000
76 2.5324 -0.00000
77 2.5770 -0.00000
78 2.7466 -0.00000
79 2.7816 -0.00000
80 2.9163 -0.00000
81 3.0415 -0.00000
82 3.1186 -0.00000
83 3.3183 -0.00000
84 3.4712 -0.00000
85 3.5526 -0.00000
86 3.6247 -0.00000
87 3.8029 -0.00000
88 3.9281 -0.00000
89 4.0347 -0.00000
90 4.1195 -0.00000
91 4.1469 -0.00000
92 4.2754 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.050 26.581 0.001 0.001 -0.000 0.002 0.001 -0.000
26.581 37.096 0.001 0.001 -0.000 0.002 0.002 -0.001
0.001 0.001 4.274 -0.000 -0.000 7.969 -0.001 -0.000
0.001 0.001 -0.000 4.274 0.000 -0.001 7.969 0.000
-0.000 -0.000 -0.000 0.000 4.274 -0.000 0.000 7.969
0.002 0.002 7.969 -0.001 -0.000 14.869 -0.001 -0.000
0.001 0.002 -0.001 7.969 0.000 -0.001 14.869 0.000
-0.000 -0.001 -0.000 0.000 7.969 -0.000 0.000 14.869
total augmentation occupancy for first ion, spin component: 1
5.582 -2.092 0.009 0.043 0.008 -0.002 -0.013 -0.003
-2.092 0.898 -0.016 -0.039 -0.004 0.004 0.009 0.002
0.009 -0.016 2.984 0.005 0.002 -0.670 0.001 -0.001
0.043 -0.039 0.005 2.910 -0.005 0.001 -0.654 0.002
0.008 -0.004 0.002 -0.005 2.916 -0.001 0.002 -0.648
-0.002 0.004 -0.670 0.001 -0.001 0.159 -0.001 0.000
-0.013 0.009 0.001 -0.654 0.002 -0.001 0.155 -0.000
-0.003 0.002 -0.001 0.002 -0.648 0.000 -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 54.17790 54.17790 54.17790
Ewald 13354.58012-16108.13033 13349.12810 30.45979 77.32102 -81.13054
Hartree 14805.48456-13585.90127 14694.61413 -6.25498 26.23816 -11.31107
E(xc) -534.03362 -534.99831 -533.02442 0.16326 0.14984 -0.14273
Local -29962.64165 27859.63794-29820.31974 -18.92145 -88.76550 80.47410
n-local 696.38867 693.84965 687.45424 0.62696 0.30170 -4.46016
augment -87.16888 -83.32510 -86.37222 -0.39567 -0.71460 1.10677
Kinetic 1675.80876 1700.24521 1649.80460 -5.52363 -14.29210 15.48397
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.5958553 -4.4442995 -4.5374079 0.1542848 0.2385376 0.0203374
in kB 3.9548228 -6.7709542 -6.9128063 0.2350551 0.3634154 0.0309844
external PRESSURE = -3.2429792 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
-----------------------------------------------------------------------------------------------
0.304E+00 0.929E+02 0.325E+01 -.226E+00 -.933E+02 -.349E+01 -.764E-01 0.318E+00 0.240E+00 -.269E-04 0.123E-02 -.503E-03
-.610E+00 0.102E+02 0.624E-01 0.628E+00 -.101E+02 -.174E+00 -.269E-01 -.601E-01 0.113E+00 0.109E-03 0.148E-02 -.268E-04
0.702E+00 0.913E+02 -.348E+01 -.638E+00 -.916E+02 0.362E+01 -.591E-01 0.361E+00 -.142E+00 0.129E-02 0.644E-03 0.159E-02
0.651E+00 0.772E+01 0.186E+01 -.544E+00 -.780E+01 -.141E+01 -.110E+00 0.746E-01 -.452E+00 0.108E-02 0.286E-03 0.815E-04
0.213E+02 -.318E+03 0.346E+02 -.203E+02 0.319E+03 -.326E+02 -.993E+00 -.170E+01 -.191E+01 0.963E-03 0.852E-03 -.164E-02
-.149E+02 -.322E+03 -.402E+02 0.137E+02 0.324E+03 0.381E+02 0.120E+01 -.223E+01 0.217E+01 0.128E-02 0.438E-03 0.857E-03
-.300E+01 -.168E+03 -.910E+01 0.328E+01 0.168E+03 0.812E+01 -.271E+00 0.250E+00 0.972E+00 0.332E-04 -.163E-02 0.207E-03
-.378E+01 -.183E+03 0.136E+02 0.351E+01 0.183E+03 -.117E+02 0.251E+00 0.395E+00 -.198E+01 -.133E-02 0.131E-03 -.640E-04
-.214E+01 -.760E+02 -.125E+01 0.201E+01 0.767E+02 0.926E+00 0.117E+00 -.655E+00 0.316E+00 0.447E-03 0.121E-02 -.198E-02
0.261E+01 0.190E+03 0.503E+02 -.259E+01 -.188E+03 -.520E+02 -.183E-01 -.147E+01 0.166E+01 0.357E-03 0.232E-02 -.114E-03
0.123E+00 -.843E+02 -.245E+01 -.380E+00 0.839E+02 0.198E+01 0.261E+00 0.401E+00 0.464E+00 0.333E-03 -.250E-03 0.221E-03
0.267E+01 0.188E+03 -.506E+02 -.269E+01 -.186E+03 0.523E+02 0.212E-01 -.128E+01 -.171E+01 0.151E-03 0.324E-02 0.200E-03
0.260E+00 0.934E+02 0.265E+01 -.272E+00 -.937E+02 -.294E+01 0.576E-02 0.279E+00 0.291E+00 0.340E-03 0.266E-03 0.874E-03
0.636E+00 0.129E+02 -.105E+01 -.612E+00 -.127E+02 0.661E+00 -.234E-01 -.153E+00 0.385E+00 0.110E-02 0.212E-02 -.107E-02
-.197E+00 0.932E+02 -.297E+01 0.172E+00 -.935E+02 0.324E+01 0.183E-01 0.314E+00 -.278E+00 -.401E-03 0.191E-02 0.612E-03
-.888E+00 0.115E+02 0.404E+00 0.692E+00 -.113E+02 -.261E+00 0.179E+00 -.171E+00 -.141E+00 0.126E-04 0.100E-02 0.383E-03
-.369E+02 -.251E+03 0.136E+02 0.402E+02 0.250E+03 -.134E+02 -.329E+01 0.174E+01 -.149E+00 0.744E-04 -.204E-02 0.191E-02
0.130E+02 -.121E+03 0.498E+02 -.131E+02 0.119E+03 -.504E+02 0.943E-01 0.124E+01 0.665E+00 0.251E-02 0.948E-03 -.866E-04
-.983E+00 -.167E+03 0.671E+01 0.107E+01 0.168E+03 -.600E+01 -.897E-01 -.472E+00 -.699E+00 0.557E-04 -.115E-02 0.266E-03
0.270E+01 -.714E+02 -.106E+01 -.258E+01 0.718E+02 0.846E+00 -.122E+00 -.489E+00 0.218E+00 0.194E-02 -.197E-03 -.131E-03
0.202E+01 0.189E+03 0.505E+02 -.204E+01 -.187E+03 -.521E+02 0.184E-01 -.139E+01 0.157E+01 -.152E-02 0.277E-02 0.277E-04
0.123E+00 -.753E+02 -.155E+01 0.185E+00 0.752E+02 0.133E+01 -.309E+00 0.105E+00 0.219E+00 -.303E-03 0.159E-02 0.711E-03
0.216E+01 0.189E+03 -.503E+02 -.213E+01 -.188E+03 0.519E+02 -.238E-01 -.141E+01 -.163E+01 -.689E-03 0.260E-02 0.609E-03
-.392E+02 -.427E+03 0.407E+01 0.705E+02 0.445E+03 -.120E+02 -.313E+02 -.180E+02 0.792E+01 -.310E-02 0.223E-01 -.182E-02
0.171E+02 -.630E+03 0.111E+02 -.242E+02 0.651E+03 -.419E+02 0.710E+01 -.210E+02 0.307E+02 -.921E-02 -.141E-01 0.479E-01
-.257E+02 0.617E+03 0.507E+02 0.492E+02 -.637E+03 -.573E+02 -.235E+02 0.209E+02 0.658E+01 -.440E-02 0.146E-01 -.701E-02
-.255E+02 0.611E+03 -.506E+02 0.490E+02 -.632E+03 0.569E+02 -.235E+02 0.206E+02 -.629E+01 -.975E-02 0.244E-01 -.983E-03
-.257E+02 0.617E+03 0.512E+02 0.489E+02 -.638E+03 -.579E+02 -.232E+02 0.214E+02 0.668E+01 -.283E-01 0.101E-01 0.195E-01
-.258E+02 0.616E+03 -.507E+02 0.492E+02 -.637E+03 0.573E+02 -.234E+02 0.210E+02 -.661E+01 -.133E-01 0.151E-01 0.868E-02
-.195E+02 -.652E+03 0.767E+02 0.165E+02 0.664E+03 -.117E+03 0.299E+01 -.124E+02 0.399E+02 -.372E-01 0.218E-01 -.384E-01
0.693E+02 -.227E+03 -.338E+02 -.713E+02 0.224E+03 0.356E+02 0.195E+01 0.289E+01 -.174E+01 0.704E-03 0.204E-02 -.511E-02
0.413E+02 0.107E+03 -.311E+02 -.466E+02 -.108E+03 0.358E+02 0.527E+01 0.735E+00 -.469E+01 -.167E-03 0.826E-03 -.341E-03
0.413E+02 0.106E+03 0.306E+02 -.466E+02 -.107E+03 -.353E+02 0.527E+01 0.759E+00 0.466E+01 -.804E-03 0.145E-02 -.285E-03
0.409E+02 0.106E+03 -.313E+02 -.461E+02 -.106E+03 0.360E+02 0.523E+01 0.641E+00 -.471E+01 0.638E-03 0.117E-02 -.117E-02
0.413E+02 0.107E+03 0.312E+02 -.465E+02 -.107E+03 -.359E+02 0.526E+01 0.718E+00 0.470E+01 -.141E-02 0.931E-03 0.324E-03
0.230E+02 -.106E+03 -.780E+02 -.254E+02 0.106E+03 0.858E+02 0.238E+01 -.623E+00 -.777E+01 -.535E-03 -.621E-03 0.261E-02
-.599E+02 -.129E+03 -.481E+02 0.660E+02 0.131E+03 0.532E+02 -.607E+01 -.248E+01 -.505E+01 -.186E-02 0.129E-02 -.151E-02
0.541E+02 -.760E+02 -.541E+02 -.599E+02 0.774E+02 0.596E+02 0.575E+01 -.143E+01 -.544E+01 0.103E-02 0.818E-03 -.109E-02
-----------------------------------------------------------------------------------------------
0.930E+02 -.278E+02 -.591E+02 -.568E-13 0.213E-12 0.142E-13 -.929E+02 0.277E+02 0.591E+02 -.999E-01 0.122E+00 0.243E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.31452 6.25477 1.97158 0.001731 -0.009184 -0.003496
1.32149 8.20325 0.64022 -0.008023 0.006575 0.001976
3.22297 6.27536 3.37304 0.007261 -0.010844 -0.004640
3.23702 8.23294 4.69655 -0.001529 -0.001555 0.002658
1.23219 14.17831 1.55853 0.003461 0.016158 0.006430
2.31860 14.25562 4.06280 -0.008392 0.008966 0.011946
1.30727 11.98906 0.68407 0.010125 -0.007441 -0.003065
3.18539 12.13203 4.71740 -0.017670 0.003867 -0.003023
1.31000 10.09657 2.04334 -0.010189 0.004831 -0.006432
1.33825 4.26617 0.65832 0.002460 -0.004407 -0.000694
3.24785 10.18524 3.35397 0.004122 0.001533 -0.002566
3.25410 4.28667 4.69770 0.001539 0.001519 0.003212
5.14287 6.24861 1.98902 -0.004905 -0.005018 0.002241
5.14002 8.18206 0.64695 0.002284 -0.001007 0.000105
7.06551 6.25194 3.37016 -0.006300 0.002984 -0.002025
7.05506 8.19236 4.71093 -0.016095 -0.002794 0.003076
0.02563 14.03385 3.54759 0.000780 0.000606 -0.014762
5.16663 12.08971 0.58468 0.029411 0.033393 0.020978
7.10100 12.04834 4.66731 -0.003184 -0.015075 0.006901
5.13914 10.14065 1.94821 -0.005322 -0.006314 0.003677
5.17178 4.27157 0.65907 -0.005985 0.003027 -0.000694
7.03274 10.10883 3.34389 -0.001060 0.002404 0.008338
7.08740 4.26704 4.69268 0.002336 -0.006931 -0.002572
5.35955 13.43347 1.58576 0.032579 -0.034511 -0.051293
6.66620 15.32122 3.89661 -0.007031 0.020393 -0.021123
1.41501 2.95892 1.73116 0.004212 0.003622 -0.005071
3.33385 2.98829 3.61473 -0.004941 -0.000624 0.001120
5.24376 2.96082 1.72696 0.010004 -0.005485 -0.009283
7.15935 2.95834 3.62187 -0.000463 -0.004528 -0.001140
3.70647 16.01557 1.82744 0.012153 0.009482 -0.020055
2.79852 15.16839 2.34872 -0.016633 -0.017741 0.028045
0.65589 2.88580 2.38583 -0.000488 -0.001367 -0.000685
2.57194 2.91114 2.96297 0.003637 -0.005542 0.000561
4.48752 2.90073 2.38721 -0.002086 -0.005995 0.001851
6.40125 2.88769 2.96555 0.005518 0.000527 0.003844
6.39548 15.37243 4.83342 0.000986 0.007643 -0.012138
4.41044 16.29630 2.44363 0.035361 0.006693 0.029949
4.64602 13.58542 2.23574 -0.049665 0.012138 0.027847
-----------------------------------------------------------------------------------
total drift: -0.020976 0.010395 -0.020058
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -208.0302682900 eV
energy without entropy= -208.0322982728 energy(sigma->0) = -208.03094495
d Force = 0.3787875E-03[ 0.269E-03, 0.489E-03] d Energy = 0.3724455E-03 0.634E-05
d Force = 0.2269037E+01[ 0.227E+01, 0.227E+01] d Ewald = 0.2269036E+01 0.110E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 128( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.5774922E-03 (-0.2460153E-01)
number of electron 143.9999865 magnetization
augmentation part -0.5729898 magnetization
free energy = -0.208029697374E+03 energy without entropy= -0.208031724567E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 128( 2) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.6807113E-03 (-0.7788244E-03)
number of electron 143.9999865 magnetization
augmentation part -0.5731027 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9170
0.9170
free energy = -0.208030378085E+03 energy without entropy= -0.208032405268E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 128( 3) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) : 0.1801087E-04 (-0.1661185E-04)
number of electron 143.9999865 magnetization
augmentation part -0.5728011 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5037
1.0664 1.9410
free energy = -0.208030360075E+03 energy without entropy= -0.208032387149E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 128( 4) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.8994266E-05 (-0.1769737E-04)
number of electron 143.9999865 magnetization
augmentation part -0.5732328 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2995
2.2244 0.9586 0.7156
free energy = -0.208030369069E+03 energy without entropy= -0.208032395948E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 128( 5) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2050110E-05 (-0.5226660E-05)
number of electron 143.9999865 magnetization
augmentation part -0.5732328 magnetization
free energy = -0.208030371119E+03 energy without entropy= -0.208032397977E+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 -88.6242 2 -88.6560 3 -88.6348 4 -88.6670 5 -88.4020
6 -88.3914 7 -88.5462 8 -88.6055 9 -88.5385 10 -89.0185
11 -88.6836 12 -89.0228 13 -88.6136 14 -88.6208 15 -88.6271
16 -88.6378 17 -89.1028 18 -89.1169 19 -88.4962 20 -88.5723
21 -89.0169 22 -88.6146 23 -89.0255 24 -76.0325 25 -75.9984
26 -75.8679 27 -75.8712 28 -75.8508 29 -75.8643 30 -76.9070
31 -32.8970 32 -39.2078 33 -39.1970 34 -39.1611 35 -39.2041
36 -40.1111 37 -40.5784 38 -40.1199
E-fermi : 0.5551 XC(G=0): -5.5961 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3919 2.00000
2 -20.5988 2.00000
3 -20.3235 2.00000
4 -20.2426 2.00000
5 -20.0682 2.00000
6 -20.0594 2.00000
7 -19.5622 2.00000
8 -11.2656 2.00000
9 -10.7927 2.00000
10 -10.2869 2.00000
11 -9.7072 2.00000
12 -9.3659 2.00000
13 -9.2431 2.00000
14 -9.1965 2.00000
15 -8.9796 2.00000
16 -8.8376 2.00000
17 -8.7076 2.00000
18 -8.4824 2.00000
19 -8.1782 2.00000
20 -8.0340 2.00000
21 -8.0224 2.00000
22 -7.8265 2.00000
23 -7.5279 2.00000
24 -7.1871 2.00000
25 -7.0357 2.00000
26 -6.7636 2.00000
27 -6.4908 2.00000
28 -6.2932 2.00000
29 -6.2540 2.00000
30 -5.9001 2.00000
31 -5.6574 2.00000
32 -5.6228 2.00000
33 -5.3405 2.00000
34 -5.2464 2.00000
35 -5.0721 2.00000
36 -4.6613 2.00000
37 -4.6368 2.00000
38 -4.4706 2.00000
39 -4.4227 2.00000
40 -4.0323 2.00000
41 -3.8981 2.00000
42 -3.8938 2.00000
43 -3.8444 2.00000
44 -3.7418 2.00000
45 -3.6344 2.00000
46 -3.5631 2.00000
47 -3.4853 2.00000
48 -3.4665 2.00000
49 -3.3785 2.00000
50 -3.1850 2.00000
51 -2.9784 2.00000
52 -2.9650 2.00000
53 -2.8581 2.00000
54 -2.6192 2.00000
55 -2.4685 2.00000
56 -2.4305 2.00000
57 -2.2133 2.00000
58 -2.1151 2.00000
59 -2.0517 2.00000
60 -1.8938 2.00000
61 -1.6460 2.00000
62 -1.5389 2.00000
63 -1.4587 2.00000
64 -1.3996 2.00000
65 -1.2053 2.00000
66 -1.1280 2.00000
67 -0.8444 2.00000
68 -0.5452 2.00000
69 -0.4563 2.00000
70 -0.2835 2.00000
71 0.0262 2.00119
72 0.3874 1.99863
73 1.3990 -0.00000
74 1.4740 -0.00000
75 1.6275 -0.00000
76 1.6541 -0.00000
77 1.8241 -0.00000
78 1.8707 -0.00000
79 1.9932 -0.00000
80 2.0871 -0.00000
81 2.2124 -0.00000
82 2.4410 -0.00000
83 2.6840 -0.00000
84 2.8540 -0.00000
85 3.0200 -0.00000
86 3.2285 -0.00000
87 3.2971 -0.00000
88 3.3685 -0.00000
89 3.3806 -0.00000
90 3.4440 -0.00000
91 3.6100 -0.00000
92 3.6765 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.3917 2.00000
2 -20.4461 2.00000
3 -20.4341 2.00000
4 -20.3233 2.00000
5 -20.2427 2.00000
6 -19.7092 2.00000
7 -19.6980 2.00000
8 -10.8956 2.00000
9 -10.6774 2.00000
10 -10.5014 2.00000
11 -10.0533 2.00000
12 -9.8959 2.00000
13 -9.4814 2.00000
14 -9.3477 2.00000
15 -9.0264 2.00000
16 -8.6531 2.00000
17 -8.4245 2.00000
18 -8.2674 2.00000
19 -8.2417 2.00000
20 -8.0613 2.00000
21 -7.7872 2.00000
22 -7.4194 2.00000
23 -7.3601 2.00000
24 -7.2231 2.00000
25 -7.0903 2.00000
26 -6.7026 2.00000
27 -6.3947 2.00000
28 -6.3912 2.00000
29 -6.3542 2.00000
30 -6.0075 2.00000
31 -5.7989 2.00000
32 -5.5195 2.00000
33 -5.2702 2.00000
34 -5.0708 2.00000
35 -4.7074 2.00000
36 -4.6157 2.00000
37 -4.2778 2.00000
38 -4.2684 2.00000
39 -4.2077 2.00000
40 -4.0795 2.00000
41 -4.0416 2.00000
42 -3.8586 2.00000
43 -3.7922 2.00000
44 -3.7520 2.00000
45 -3.6643 2.00000
46 -3.6398 2.00000
47 -3.5400 2.00000
48 -3.4711 2.00000
49 -3.2562 2.00000
50 -3.2386 2.00000
51 -2.9789 2.00000
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band No. band energies occupation
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band No. band energies occupation
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3 -20.4101 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
19.050 26.581 0.001 0.001 -0.000 0.002 0.001 -0.000
26.581 37.095 0.001 0.001 -0.000 0.002 0.002 -0.001
0.001 0.001 4.274 -0.000 -0.000 7.969 -0.001 -0.000
0.001 0.001 -0.000 4.274 0.000 -0.001 7.969 0.000
-0.000 -0.000 -0.000 0.000 4.274 -0.000 0.000 7.969
0.002 0.002 7.969 -0.001 -0.000 14.869 -0.001 -0.000
0.001 0.002 -0.001 7.969 0.000 -0.001 14.869 0.000
-0.000 -0.001 -0.000 0.000 7.969 -0.000 0.000 14.869
total augmentation occupancy for first ion, spin component: 1
5.588 -2.095 0.010 0.044 0.009 -0.003 -0.013 -0.004
-2.095 0.899 -0.016 -0.040 -0.005 0.004 0.010 0.002
0.010 -0.016 2.986 0.005 0.002 -0.670 0.001 -0.001
0.044 -0.040 0.005 2.913 -0.005 0.001 -0.655 0.002
0.009 -0.005 0.002 -0.005 2.920 -0.001 0.002 -0.649
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-0.004 0.002 -0.001 0.002 -0.649 0.000 -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 54.17790 54.17790 54.17790
Ewald 13350.97233-16103.20645 13343.27227 30.08622 77.63769 -80.39090
Hartree 14801.56948-13581.40866 14689.66243 -6.34018 26.43909 -11.06223
E(xc) -534.02550 -534.98837 -533.01824 0.16087 0.15462 -0.14608
Local -29955.06997 27850.25742-29809.64452 -18.57100 -89.17439 79.54751
n-local 696.42490 693.83995 687.43525 0.63651 0.23996 -4.38086
augment -87.18064 -83.33434 -86.36919 -0.38936 -0.71891 1.09945
Kinetic 1675.68940 1700.09303 1649.89641 -5.43071 -14.40322 15.40853
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.5578955 -4.5695093 -4.5877019 0.1523537 0.1748442 0.0754294
in kB 3.8969906 -6.9617132 -6.9894299 0.2321131 0.2663777 0.1149177
external PRESSURE = -3.3513841 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
-----------------------------------------------------------------------------------------------
0.326E+00 0.929E+02 0.329E+01 -.245E+00 -.933E+02 -.353E+01 -.811E-01 0.314E+00 0.227E+00 0.327E-03 -.938E-03 0.405E-03
-.597E+00 0.101E+02 0.736E-01 0.616E+00 -.101E+02 -.190E+00 -.335E-01 -.530E-01 0.114E+00 0.460E-03 -.202E-02 0.301E-03
0.653E+00 0.912E+02 -.353E+01 -.591E+00 -.916E+02 0.366E+01 -.452E-01 0.355E+00 -.127E+00 -.611E-03 -.936E-03 -.952E-03
0.618E+00 0.765E+01 0.187E+01 -.513E+00 -.772E+01 -.141E+01 -.100E+00 0.696E-01 -.448E+00 -.422E-03 -.122E-02 -.574E-04
0.213E+02 -.318E+03 0.347E+02 -.204E+02 0.319E+03 -.328E+02 -.100E+01 -.171E+01 -.192E+01 -.988E-03 0.328E-02 0.136E-02
-.149E+02 -.322E+03 -.404E+02 0.137E+02 0.324E+03 0.382E+02 0.121E+01 -.224E+01 0.219E+01 -.418E-03 0.383E-02 -.658E-03
-.299E+01 -.168E+03 -.915E+01 0.326E+01 0.168E+03 0.817E+01 -.250E+00 0.231E+00 0.992E+00 0.929E-03 0.150E-02 0.249E-04
-.368E+01 -.183E+03 0.137E+02 0.342E+01 0.183E+03 -.117E+02 0.216E+00 0.397E+00 -.199E+01 0.519E-03 0.736E-03 -.738E-04
-.213E+01 -.760E+02 -.113E+01 0.199E+01 0.767E+02 0.817E+00 0.123E+00 -.636E+00 0.283E+00 0.613E-03 -.161E-02 0.105E-02
0.260E+01 0.190E+03 0.503E+02 -.258E+01 -.188E+03 -.519E+02 -.231E-01 -.149E+01 0.168E+01 0.157E-03 -.174E-02 0.607E-03
0.109E+00 -.843E+02 -.247E+01 -.366E+00 0.839E+02 0.199E+01 0.264E+00 0.402E+00 0.471E+00 -.146E-03 -.713E-03 -.562E-04
0.267E+01 0.188E+03 -.505E+02 -.269E+01 -.186E+03 0.523E+02 0.229E-01 -.128E+01 -.172E+01 0.383E-04 -.476E-02 -.249E-02
0.258E+00 0.934E+02 0.259E+01 -.270E+00 -.937E+02 -.288E+01 0.417E-02 0.255E+00 0.308E+00 -.244E-03 -.600E-03 -.354E-03
0.631E+00 0.129E+02 -.980E+00 -.605E+00 -.127E+02 0.598E+00 -.209E-01 -.121E+00 0.365E+00 -.620E-03 -.208E-02 0.810E-03
-.159E+00 0.932E+02 -.299E+01 0.136E+00 -.935E+02 0.327E+01 0.119E-01 0.320E+00 -.275E+00 0.460E-03 -.132E-02 -.496E-03
-.841E+00 0.115E+02 0.354E+00 0.649E+00 -.113E+02 -.213E+00 0.170E+00 -.177E+00 -.135E+00 0.451E-03 -.183E-02 -.276E-03
-.367E+02 -.251E+03 0.135E+02 0.400E+02 0.249E+03 -.133E+02 -.329E+01 0.173E+01 -.155E+00 -.254E-02 0.925E-02 0.595E-04
0.130E+02 -.121E+03 0.498E+02 -.131E+02 0.119E+03 -.504E+02 0.153E+00 0.124E+01 0.675E+00 -.246E-02 -.215E-02 -.207E-02
-.908E+00 -.167E+03 0.668E+01 0.996E+00 0.167E+03 -.596E+01 -.127E+00 -.482E+00 -.710E+00 0.635E-03 0.153E-02 -.557E-03
0.264E+01 -.713E+02 -.105E+01 -.253E+01 0.718E+02 0.828E+00 -.117E+00 -.499E+00 0.218E+00 -.129E-02 -.118E-02 0.203E-04
0.212E+01 0.189E+03 0.505E+02 -.214E+01 -.187E+03 -.521E+02 0.152E-01 -.137E+01 0.155E+01 0.127E-03 -.167E-02 0.179E-03
0.189E+00 -.753E+02 -.159E+01 0.130E+00 0.752E+02 0.138E+01 -.323E+00 0.130E+00 0.232E+00 0.629E-03 -.183E-02 -.467E-03
0.220E+01 0.189E+03 -.502E+02 -.218E+01 -.188E+03 0.518E+02 -.190E-01 -.143E+01 -.164E+01 0.257E-03 -.222E-02 -.998E-03
-.394E+02 -.426E+03 0.399E+01 0.708E+02 0.444E+03 -.118E+02 -.314E+02 -.178E+02 0.781E+01 -.215E-02 -.216E-02 0.138E-02
0.169E+02 -.630E+03 0.111E+02 -.240E+02 0.650E+03 -.419E+02 0.705E+01 -.209E+02 0.308E+02 0.153E-02 0.148E-01 -.180E-01
-.258E+02 0.616E+03 0.508E+02 0.493E+02 -.637E+03 -.575E+02 -.235E+02 0.209E+02 0.661E+01 0.182E-02 -.489E-02 0.259E-02
-.256E+02 0.611E+03 -.507E+02 0.491E+02 -.632E+03 0.571E+02 -.235E+02 0.206E+02 -.635E+01 0.300E-02 -.876E-02 0.117E-02
-.256E+02 0.617E+03 0.510E+02 0.487E+02 -.638E+03 -.577E+02 -.232E+02 0.214E+02 0.666E+01 0.635E-02 -.308E-02 -.505E-02
-.259E+02 0.616E+03 -.508E+02 0.493E+02 -.637E+03 0.574E+02 -.234E+02 0.210E+02 -.663E+01 0.314E-02 -.478E-02 -.225E-02
-.198E+02 -.652E+03 0.767E+02 0.170E+02 0.664E+03 -.117E+03 0.286E+01 -.123E+02 0.399E+02 0.127E-01 0.289E-02 0.140E-01
0.695E+02 -.228E+03 -.340E+02 -.715E+02 0.225E+03 0.357E+02 0.195E+01 0.288E+01 -.175E+01 -.197E-02 0.900E-03 0.360E-02
0.414E+02 0.107E+03 -.312E+02 -.467E+02 -.108E+03 0.360E+02 0.529E+01 0.733E+00 -.471E+01 0.511E-03 -.260E-03 -.121E-03
0.414E+02 0.106E+03 0.307E+02 -.467E+02 -.107E+03 -.354E+02 0.529E+01 0.759E+00 0.467E+01 0.231E-02 -.307E-03 0.206E-02
0.407E+02 0.106E+03 -.312E+02 -.459E+02 -.106E+03 0.358E+02 0.520E+01 0.637E+00 -.468E+01 -.943E-03 -.392E-03 0.103E-02
0.414E+02 0.107E+03 0.312E+02 -.467E+02 -.107E+03 -.360E+02 0.528E+01 0.722E+00 0.471E+01 0.950E-03 -.262E-03 0.756E-03
0.230E+02 -.106E+03 -.781E+02 -.254E+02 0.107E+03 0.859E+02 0.238E+01 -.643E+00 -.778E+01 0.100E-02 0.153E-02 -.455E-02
-.597E+02 -.129E+03 -.480E+02 0.657E+02 0.131E+03 0.530E+02 -.604E+01 -.247E+01 -.501E+01 0.171E-02 0.125E-02 0.174E-02
0.542E+02 -.763E+02 -.538E+02 -.599E+02 0.778E+02 0.592E+02 0.574E+01 -.147E+01 -.540E+01 -.257E-02 0.107E-02 0.247E-02
-----------------------------------------------------------------------------------------------
0.932E+02 -.279E+02 -.590E+02 -.853E-13 0.995E-12 0.284E-13 -.933E+02 0.280E+02 0.590E+02 0.232E-01 -.112E-01 -.391E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.31416 6.25430 1.97160 0.001375 -0.010283 -0.013473
1.32110 8.20260 0.64044 -0.012736 0.011737 -0.001275
3.22179 6.27533 3.37214 0.017360 -0.013201 0.003711
3.23571 8.23334 4.69535 0.004489 -0.006683 0.012501
1.23466 14.18026 1.56056 -0.008467 0.010964 -0.003084
2.31626 14.25644 4.06357 -0.000280 0.002787 0.021809
1.30619 11.99128 0.68477 0.025167 -0.023236 0.004582
3.18533 12.13304 4.71722 -0.047459 0.005863 -0.004807
1.30890 10.09607 2.04403 -0.010521 0.016740 -0.027345
1.33875 4.26600 0.65791 -0.002278 -0.017542 0.007284
3.24658 10.18635 3.35408 0.007648 -0.003004 -0.001982
3.25418 4.28623 4.69685 0.005959 0.001011 0.006736
5.14239 6.24844 1.98888 -0.007067 -0.023380 0.010196
5.13810 8.17999 0.64755 0.006023 0.023216 -0.015662
7.06546 6.25150 3.36935 -0.009644 0.007047 0.004833
7.05420 8.19191 4.71124 -0.021352 -0.007735 0.006195
0.02409 14.03365 3.54607 0.002893 0.002479 -0.011929
5.16346 12.08878 0.58420 0.079588 0.044205 0.026366
7.10172 12.04888 4.66783 -0.036834 -0.027053 0.001271
5.13793 10.14017 1.94819 -0.005334 -0.014331 0.001318
5.17177 4.27098 0.65928 -0.003011 0.011348 -0.012795
7.03202 10.10756 3.34366 -0.003683 0.021828 0.019548
7.08735 4.26710 4.69239 0.005643 -0.019932 -0.008080
5.35958 13.43206 1.58591 0.000391 -0.030204 -0.029704
6.66646 15.32272 3.89378 -0.008405 0.021746 -0.037420
1.41566 2.95825 1.73133 0.030826 0.020692 -0.041118
3.33475 2.98682 3.61485 0.014490 0.006746 0.011490
5.24522 2.96012 1.72602 -0.039326 -0.013459 0.034173
7.16032 2.95754 3.62155 0.013984 0.009804 0.027670
3.70924 16.01414 1.83019 0.080918 0.049921 0.016552
2.79956 15.16998 2.35172 -0.020561 -0.028545 0.031862
0.65721 2.88573 2.38544 -0.025472 -0.005393 0.019860
2.57341 2.90993 2.96331 -0.014805 -0.009652 -0.015371
4.48822 2.90011 2.38776 0.037043 -0.004502 -0.031133
6.40251 2.88662 2.96604 -0.009039 -0.001811 -0.011932
6.39613 15.37611 4.83004 -0.005790 0.007547 0.014327
4.41435 16.29637 2.44696 -0.019668 -0.019376 -0.016737
4.64397 13.58881 2.23354 -0.022065 0.003640 0.001565
-----------------------------------------------------------------------------------
total drift: -0.032688 0.018723 -0.007793
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -208.0303711189 eV
energy without entropy= -208.0323979770 energy(sigma->0) = -208.03104674
d Force = 0.7924501E-04[-0.379E-03, 0.538E-03] d Energy = 0.1028290E-03-0.236E-04
d Force = 0.4539708E+01[ 0.454E+01, 0.454E+01] d Ewald = 0.4539709E+01-0.134E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 129( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.4951255E-04 (-0.4240269E-02)
number of electron 143.9999867 magnetization
augmentation part -0.5730245 magnetization
free energy = -0.208030319556E+03 energy without entropy= -0.208032347549E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 129( 2) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.1192417E-03 (-0.1324920E-03)
number of electron 143.9999867 magnetization
augmentation part -0.5728996 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8820
0.8820
free energy = -0.208030438798E+03 energy without entropy= -0.208032466781E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 129( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.5015690E-05 (-0.2196346E-05)
number of electron 143.9999867 magnetization
augmentation part -0.5728996 magnetization
free energy = -0.208030433782E+03 energy without entropy= -0.208032461809E+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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6 -88.3914 7 -88.5455 8 -88.6049 9 -88.5382 10 -89.0183
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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 54.17790 54.17790 54.17790
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Hartree 14803.15929-13583.23419 14691.68735 -6.30538 26.35670 -11.16658
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Total 2.5801611 -4.5174424 -4.5650330 0.1556811 0.1966565 0.0540538
in kB 3.9309125 -6.8823885 -6.9548934 0.2371825 0.2996089 0.0823518
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.930E+02 -.278E+02 -.590E+02 -.121E-12 -.398E-12 0.142E-13 -.932E+02 0.279E+02 0.590E+02 0.938E-01 -.822E-01 -.213E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.31431 6.25449 1.97159 0.001433 -0.009596 -0.009693
1.32126 8.20287 0.64034 -0.009453 0.008997 0.000109
3.22228 6.27535 3.37251 0.014008 -0.012336 -0.000150
3.23625 8.23317 4.69584 0.001891 -0.004858 0.008686
1.23364 14.17946 1.55972 -0.003665 0.014124 0.001536
2.31723 14.25610 4.06325 -0.004923 0.005153 0.017727
1.30663 11.99036 0.68448 0.019719 -0.017555 0.001273
3.18535 12.13262 4.71730 -0.035619 0.005519 -0.004221
1.30936 10.09628 2.04374 -0.012478 0.011337 -0.019281
1.33854 4.26607 0.65808 -0.000337 -0.012402 0.003852
3.24710 10.18589 3.35404 0.005876 -0.000858 -0.002012
3.25415 4.28641 4.69720 0.004847 0.002289 0.007174
5.14259 6.24851 1.98894 -0.006572 -0.016961 0.007333
5.13890 8.18085 0.64730 0.006573 0.013640 -0.009063
7.06548 6.25168 3.36968 -0.009208 0.005961 0.002975
7.05456 8.19209 4.71111 -0.019238 -0.006171 0.004810
0.02473 14.03373 3.54670 0.003412 0.002149 -0.013443
5.16477 12.08917 0.58440 0.057905 0.039316 0.023720
7.10143 12.04866 4.66761 -0.023085 -0.022895 0.003098
5.13843 10.14037 1.94820 -0.005984 -0.011241 0.002045
5.17178 4.27123 0.65920 -0.005155 0.008195 -0.008838
7.03232 10.10808 3.34376 -0.002809 0.013982 0.014455
7.08737 4.26707 4.69251 0.004321 -0.014833 -0.006676
5.35956 13.43265 1.58585 0.013439 -0.032408 -0.038136
6.66635 15.32210 3.89495 -0.009685 0.024031 -0.026841
1.41539 2.95853 1.73126 0.022252 0.013139 -0.027280
3.33438 2.98743 3.61480 0.006856 0.003119 0.006836
5.24461 2.96041 1.72640 -0.020017 -0.011031 0.017052
7.15992 2.95787 3.62168 0.009375 0.003538 0.015803
3.70810 16.01473 1.82905 0.051333 0.032335 0.002041
2.79913 15.16932 2.35048 -0.019289 -0.023617 0.032025
0.65667 2.88576 2.38560 -0.015838 -0.003712 0.011682
2.57280 2.91043 2.96317 -0.006899 -0.008087 -0.009034
4.48793 2.90037 2.38753 0.021965 -0.004898 -0.018749
6.40199 2.88706 2.96584 -0.003152 -0.000864 -0.006167
6.39586 15.37459 4.83144 -0.002197 0.008159 0.000434
4.41273 16.29634 2.44558 0.004455 -0.008260 0.002976
4.64482 13.58741 2.23445 -0.034055 0.007601 0.011941
-----------------------------------------------------------------------------------
total drift: -0.025439 0.006878 0.000846
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -208.0304337822 eV
energy without entropy= -208.0324618095 energy(sigma->0) = -208.03110979
d Force = 0.7358431E-04[-0.972E-05, 0.157E-03] d Energy = 0.6266331E-04 0.109E-04
d Force =-0.1877878E+01[-0.188E+01,-0.188E+01] d Ewald =-0.1877878E+01 0.594E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 130( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1513906E-03 (-0.2974364E-02)
number of electron 143.9999864 magnetization
augmentation part -0.5731061 magnetization
free energy = -0.208030590189E+03 energy without entropy= -0.208032618346E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 130( 2) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.1086573E-03 (-0.1201870E-03)
number of electron 143.9999864 magnetization
augmentation part -0.5733088 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8257
0.8257
free energy = -0.208030698846E+03 energy without entropy= -0.208032726846E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 130( 3) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) : 0.6969569E-05 (-0.1926583E-05)
number of electron 143.9999864 magnetization
augmentation part -0.5733088 magnetization
free energy = -0.208030691876E+03 energy without entropy= -0.208032719791E+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 -88.6242 2 -88.6559 3 -88.6346 4 -88.6668 5 -88.4023
6 -88.3918 7 -88.5456 8 -88.6052 9 -88.5381 10 -89.0177
11 -88.6831 12 -89.0219 13 -88.6139 14 -88.6208 15 -88.6269
16 -88.6375 17 -89.1034 18 -89.1160 19 -88.4954 20 -88.5713
21 -89.0172 22 -88.6142 23 -89.0255 24 -76.0328 25 -76.0021
26 -75.8700 27 -75.8721 28 -75.8519 29 -75.8681 30 -76.8991
31 -32.8965 32 -39.2005 33 -39.1924 34 -39.1691 35 -39.2008
36 -40.1042 37 -40.5879 38 -40.1117
E-fermi : 0.5553 XC(G=0): -5.5955 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3863 2.00000
2 -20.5991 2.00000
3 -20.3233 2.00000
4 -20.2416 2.00000
5 -20.0680 2.00000
6 -20.0605 2.00000
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32 -5.6216 2.00000
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64 -1.3999 2.00000
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67 -0.8448 2.00000
68 -0.5454 2.00000
69 -0.4570 2.00000
70 -0.2832 2.00000
71 0.0272 2.00121
72 0.3875 1.99862
73 1.3988 -0.00000
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80 2.0871 -0.00000
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85 3.0197 -0.00000
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91 3.6115 -0.00000
92 3.6771 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.3860 2.00000
2 -20.4452 2.00000
3 -20.4357 2.00000
4 -20.3231 2.00000
5 -20.2416 2.00000
6 -19.7093 2.00000
7 -19.6990 2.00000
8 -10.8956 2.00000
9 -10.6774 2.00000
10 -10.5007 2.00000
11 -10.0533 2.00000
12 -9.8952 2.00000
13 -9.4774 2.00000
14 -9.3479 2.00000
15 -9.0257 2.00000
16 -8.6542 2.00000
17 -8.4233 2.00000
18 -8.2664 2.00000
19 -8.2439 2.00000
20 -8.0609 2.00000
21 -7.7872 2.00000
22 -7.4199 2.00000
23 -7.3599 2.00000
24 -7.2226 2.00000
25 -7.0897 2.00000
26 -6.7031 2.00000
27 -6.3951 2.00000
28 -6.3912 2.00000
29 -6.3541 2.00000
30 -6.0071 2.00000
31 -5.7992 2.00000
32 -5.5174 2.00000
33 -5.2713 2.00000
34 -5.0695 2.00000
35 -4.7078 2.00000
36 -4.6093 2.00000
37 -4.2781 2.00000
38 -4.2701 2.00000
39 -4.2079 2.00000
40 -4.0799 2.00000
41 -4.0412 2.00000
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50 -3.2393 2.00000
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53 -2.7693 2.00000
54 -2.7175 2.00000
55 -2.6045 2.00000
56 -2.5742 2.00000
57 -2.3578 2.00000
58 -2.2044 2.00000
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60 -2.0307 2.00000
61 -2.0070 2.00000
62 -1.8979 2.00000
63 -1.7480 2.00000
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66 -1.2075 2.00000
67 -1.1842 2.00000
68 -1.1089 2.00000
69 -1.0629 2.00000
70 -0.7119 2.00000
71 -0.4824 2.00000
72 -0.3824 2.00000
73 1.4344 -0.00000
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k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.3859 2.00000
2 -20.5680 2.00000
3 -20.3106 2.00000
4 -20.2524 2.00000
5 -20.0661 2.00000
6 -20.0586 2.00000
7 -19.6057 2.00000
8 -10.8098 2.00000
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20 -8.2668 2.00000
21 -8.2316 2.00000
22 -7.9173 2.00000
23 -7.6258 2.00000
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25 -7.0996 2.00000
26 -6.9338 2.00000
27 -6.4824 2.00000
28 -6.3388 2.00000
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31 -5.7440 2.00000
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55 -2.2724 2.00000
56 -2.0556 2.00000
57 -1.8763 2.00000
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63 -1.2027 2.00000
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69 -0.5813 2.00000
70 -0.3653 2.00000
71 -0.2069 2.00000
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92 3.9639 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.3855 2.00000
2 -20.4214 2.00000
3 -20.4117 2.00000
4 -20.3102 2.00000
5 -20.2523 2.00000
6 -19.7367 2.00000
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77 2.5782 -0.00000
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88 3.9275 -0.00000
89 4.0352 -0.00000
90 4.1193 -0.00000
91 4.1485 -0.00000
92 4.2757 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.050 26.581 0.001 0.001 -0.000 0.002 0.001 -0.000
26.581 37.095 0.001 0.001 -0.000 0.002 0.002 -0.001
0.001 0.001 4.274 -0.000 -0.000 7.969 -0.001 -0.000
0.001 0.001 -0.000 4.274 0.000 -0.001 7.969 0.000
-0.000 -0.000 -0.000 0.000 4.274 -0.000 0.000 7.969
0.002 0.002 7.969 -0.001 -0.000 14.869 -0.001 -0.000
0.001 0.002 -0.001 7.969 0.000 -0.001 14.869 0.000
-0.000 -0.001 -0.000 0.000 7.969 -0.000 0.000 14.869
total augmentation occupancy for first ion, spin component: 1
5.586 -2.094 0.009 0.044 0.009 -0.003 -0.013 -0.004
-2.094 0.899 -0.016 -0.040 -0.005 0.004 0.010 0.002
0.009 -0.016 2.985 0.005 0.002 -0.670 0.001 -0.001
0.044 -0.040 0.005 2.912 -0.005 0.001 -0.654 0.002
0.009 -0.005 0.002 -0.005 2.918 -0.001 0.002 -0.648
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-0.004 0.002 -0.001 0.002 -0.648 0.000 -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 54.17790 54.17790 54.17790
Ewald 13351.00820-16103.67380 13344.05022 30.04933 77.79003 -80.52494
Hartree 14801.67322-13581.67417 14690.03687 -6.34443 26.42320 -11.12071
E(xc) -534.02168 -534.98546 -533.01452 0.16074 0.15258 -0.14448
Local -29955.25541 27850.99707-29810.75573 -18.52105 -89.31318 79.76863
n-local 696.41716 693.85080 687.45714 0.63620 0.27795 -4.42729
augment -87.17483 -83.33068 -86.36881 -0.39000 -0.71911 1.10067
Kinetic 1675.71910 1700.10668 1649.85478 -5.43305 -14.38909 15.42514
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.5436525 -4.5316653 -4.5621595 0.1577396 0.2223797 0.0770174
in kB 3.8752911 -6.9040573 -6.9505157 0.2403185 0.3387987 0.1173371
external PRESSURE = -3.3264273 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
-----------------------------------------------------------------------------------------------
0.327E+00 0.929E+02 0.327E+01 -.245E+00 -.932E+02 -.352E+01 -.807E-01 0.318E+00 0.232E+00 -.449E-03 0.531E-03 0.455E-04
-.603E+00 0.101E+02 0.722E-01 0.621E+00 -.101E+02 -.187E+00 -.306E-01 -.556E-01 0.114E+00 0.168E-03 0.821E-03 -.630E-04
0.680E+00 0.912E+02 -.353E+01 -.617E+00 -.916E+02 0.366E+01 -.518E-01 0.360E+00 -.128E+00 0.414E-04 0.720E-03 0.961E-03
0.636E+00 0.766E+01 0.187E+01 -.531E+00 -.774E+01 -.141E+01 -.103E+00 0.693E-01 -.450E+00 0.185E-03 0.415E-03 -.101E-03
0.213E+02 -.318E+03 0.347E+02 -.203E+02 0.319E+03 -.328E+02 -.100E+01 -.171E+01 -.193E+01 0.307E-03 -.235E-02 -.199E-02
-.149E+02 -.322E+03 -.404E+02 0.137E+02 0.324E+03 0.382E+02 0.120E+01 -.224E+01 0.220E+01 -.779E-04 -.284E-02 0.146E-02
-.298E+01 -.168E+03 -.915E+01 0.326E+01 0.168E+03 0.816E+01 -.260E+00 0.241E+00 0.990E+00 -.685E-03 -.160E-03 0.358E-03
-.374E+01 -.183E+03 0.137E+02 0.347E+01 0.183E+03 -.117E+02 0.235E+00 0.395E+00 -.199E+01 0.382E-03 -.473E-03 0.698E-04
-.213E+01 -.760E+02 -.117E+01 0.200E+01 0.767E+02 0.855E+00 0.122E+00 -.642E+00 0.294E+00 0.180E-03 0.891E-03 -.630E-03
0.263E+01 0.190E+03 0.503E+02 -.261E+01 -.188E+03 -.520E+02 -.238E-01 -.147E+01 0.167E+01 -.118E-02 0.114E-02 0.555E-04
0.121E+00 -.843E+02 -.247E+01 -.377E+00 0.839E+02 0.199E+01 0.259E+00 0.401E+00 0.471E+00 0.913E-05 0.390E-03 0.320E-03
0.268E+01 0.188E+03 -.506E+02 -.270E+01 -.186E+03 0.523E+02 0.226E-01 -.128E+01 -.172E+01 -.218E-03 0.151E-02 -.169E-03
0.249E+00 0.934E+02 0.261E+01 -.262E+00 -.937E+02 -.290E+01 0.689E-02 0.263E+00 0.300E+00 0.733E-03 0.230E-03 0.160E-03
0.639E+00 0.129E+02 -.100E+01 -.614E+00 -.127E+02 0.622E+00 -.225E-01 -.132E+00 0.373E+00 0.489E-03 0.109E-02 -.312E-03
-.181E+00 0.932E+02 -.298E+01 0.157E+00 -.935E+02 0.326E+01 0.148E-01 0.319E+00 -.274E+00 0.333E-03 0.324E-03 0.404E-03
-.866E+00 0.115E+02 0.373E+00 0.671E+00 -.113E+02 -.230E+00 0.176E+00 -.174E+00 -.139E+00 0.533E-03 0.521E-03 -.611E-04
-.367E+02 -.251E+03 0.134E+02 0.400E+02 0.249E+03 -.133E+02 -.330E+01 0.174E+01 -.142E+00 -.357E-03 -.444E-02 0.207E-02
0.131E+02 -.120E+03 0.499E+02 -.131E+02 0.119E+03 -.505E+02 0.121E+00 0.120E+01 0.645E+00 0.378E-04 -.125E-02 -.688E-03
-.953E+00 -.167E+03 0.670E+01 0.103E+01 0.168E+03 -.599E+01 -.107E+00 -.472E+00 -.713E+00 0.663E-03 0.211E-03 -.190E-03
0.266E+01 -.713E+02 -.104E+01 -.255E+01 0.718E+02 0.828E+00 -.116E+00 -.496E+00 0.217E+00 0.102E-02 0.868E-03 -.363E-03
0.207E+01 0.189E+03 0.505E+02 -.209E+01 -.187E+03 -.520E+02 0.179E-01 -.139E+01 0.156E+01 0.596E-03 0.893E-03 -.379E-04
0.167E+00 -.753E+02 -.158E+01 0.147E+00 0.752E+02 0.137E+01 -.319E+00 0.122E+00 0.227E+00 0.193E-03 0.119E-02 0.153E-04
0.220E+01 0.189E+03 -.502E+02 -.218E+01 -.188E+03 0.519E+02 -.236E-01 -.142E+01 -.163E+01 -.510E-03 0.118E-02 0.149E-03
-.392E+02 -.426E+03 0.385E+01 0.706E+02 0.444E+03 -.116E+02 -.313E+02 -.179E+02 0.778E+01 -.115E-01 0.269E-01 0.240E-01
0.169E+02 -.630E+03 0.110E+02 -.240E+02 0.650E+03 -.419E+02 0.706E+01 -.209E+02 0.308E+02 0.383E-03 -.246E-01 0.419E-01
-.257E+02 0.616E+03 0.507E+02 0.492E+02 -.637E+03 -.573E+02 -.235E+02 0.209E+02 0.658E+01 -.176E-01 0.394E-04 0.125E-01
-.255E+02 0.611E+03 -.507E+02 0.491E+02 -.632E+03 0.570E+02 -.235E+02 0.206E+02 -.633E+01 -.113E-01 0.127E-01 -.464E-02
-.257E+02 0.617E+03 0.511E+02 0.489E+02 -.638E+03 -.578E+02 -.232E+02 0.214E+02 0.668E+01 -.323E-02 0.122E-01 0.144E-02
-.258E+02 0.616E+03 -.507E+02 0.493E+02 -.637E+03 0.573E+02 -.234E+02 0.210E+02 -.662E+01 -.120E-01 0.570E-02 -.541E-02
-.196E+02 -.652E+03 0.767E+02 0.167E+02 0.664E+03 -.117E+03 0.293E+01 -.123E+02 0.399E+02 -.568E-01 -.149E-01 -.258E-01
0.694E+02 -.228E+03 -.338E+02 -.713E+02 0.225E+03 0.356E+02 0.196E+01 0.289E+01 -.176E+01 0.102E-02 -.762E-04 -.568E-02
0.413E+02 0.107E+03 -.312E+02 -.466E+02 -.108E+03 0.359E+02 0.528E+01 0.733E+00 -.470E+01 0.154E-03 0.284E-03 -.542E-03
0.413E+02 0.106E+03 0.306E+02 -.466E+02 -.107E+03 -.353E+02 0.528E+01 0.759E+00 0.466E+01 -.587E-03 0.683E-03 0.101E-03
0.408E+02 0.106E+03 -.313E+02 -.460E+02 -.106E+03 0.359E+02 0.522E+01 0.639E+00 -.470E+01 -.950E-04 0.744E-03 -.388E-04
0.414E+02 0.107E+03 0.312E+02 -.466E+02 -.107E+03 -.359E+02 0.527E+01 0.720E+00 0.471E+01 -.107E-03 0.568E-03 0.128E-03
0.230E+02 -.106E+03 -.781E+02 -.254E+02 0.106E+03 0.859E+02 0.238E+01 -.637E+00 -.777E+01 0.499E-03 -.189E-02 0.125E-02
-.598E+02 -.129E+03 -.481E+02 0.658E+02 0.131E+03 0.531E+02 -.605E+01 -.248E+01 -.503E+01 -.136E-02 -.389E-03 -.329E-03
0.541E+02 -.762E+02 -.538E+02 -.598E+02 0.777E+02 0.592E+02 0.572E+01 -.146E+01 -.539E+01 0.123E-02 -.168E-03 -.587E-03
-----------------------------------------------------------------------------------------------
0.932E+02 -.279E+02 -.590E+02 -.639E-13 -.284E-13 -.284E-13 -.932E+02 0.279E+02 0.589E+02 -.109E+00 0.191E-01 0.398E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.31424 6.25427 1.97149 0.001039 -0.008211 -0.009921
1.32106 8.20281 0.64040 -0.011340 0.009156 -0.000535
3.22214 6.27521 3.37229 0.012109 -0.010958 0.002443
3.23595 8.23322 4.69564 0.002393 -0.005899 0.009972
1.23421 14.18009 1.56023 -0.005646 0.010255 -0.002039
2.31660 14.25636 4.06363 -0.003136 0.004122 0.020032
1.30658 11.99071 0.68466 0.018630 -0.017814 0.002091
3.18495 12.13293 4.71720 -0.030467 0.003884 -0.001657
1.30895 10.09627 2.04370 -0.009331 0.011788 -0.018532
1.33866 4.26589 0.65802 -0.001376 -0.008855 0.000154
3.24685 10.18615 3.35404 0.003017 -0.002322 -0.002652
3.25422 4.28633 4.69707 0.004094 0.001095 0.007576
5.14240 6.24829 1.98899 -0.005516 -0.016807 0.006440
5.13850 8.18049 0.64735 0.003798 0.015298 -0.009420
7.06537 6.25164 3.36952 -0.008816 0.005100 0.004951
7.05414 8.19191 4.71124 -0.017332 -0.005041 0.003814
0.02439 14.03370 3.54618 -0.003126 0.004389 -0.008906
5.16462 12.08937 0.58454 0.054154 0.021644 0.011250
7.10135 12.04854 4.66778 -0.023876 -0.020524 0.001554
5.13807 10.14013 1.94822 -0.003817 -0.009297 0.001145
5.17172 4.27117 0.65915 -0.003452 0.004811 -0.007358
7.03211 10.10792 3.34386 -0.004108 0.014210 0.014528
7.08740 4.26693 4.69236 0.004704 -0.011529 -0.002472
5.35972 13.43195 1.58547 -0.014510 -0.008243 0.002246
6.66631 15.32273 3.89396 -0.007120 0.018666 -0.027357
1.41579 2.95850 1.73101 0.010065 0.009228 -0.014973
3.33467 2.98710 3.61490 0.002554 0.004345 0.005562
5.24475 2.96012 1.72636 -0.013918 -0.006928 0.010034
7.16026 2.95771 3.62177 0.005841 0.001705 0.010455
3.70933 16.01473 1.82975 0.031886 0.015884 0.008315
2.79917 15.16945 2.35156 0.004558 -0.003824 0.017205
0.65682 2.88570 2.38563 -0.005565 -0.003233 0.003547
2.57309 2.91005 2.96315 -0.003588 -0.007683 -0.006212
4.48834 2.90016 2.38746 0.015975 -0.005935 -0.014062
6.40226 2.88679 2.96589 -0.000615 -0.001134 -0.003926
6.39599 15.37558 4.83061 -0.001290 0.007411 -0.003847
4.41374 16.29627 2.44643 0.005604 -0.008797 0.006958
4.64394 13.58832 2.23404 -0.002476 0.000044 -0.016403
-----------------------------------------------------------------------------------
total drift: -0.022771 0.016228 -0.007465
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -208.0306918763 eV
energy without entropy= -208.0327197908 energy(sigma->0) = -208.03136785
d Force = 0.2597416E-03[ 0.201E-03, 0.318E-03] d Energy = 0.2580940E-03 0.165E-05
d Force = 0.1531421E+01[ 0.153E+01, 0.153E+01] d Ewald = 0.1531421E+01-0.496E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000258 1 .order -0.000260 -0.000318 -0.000201
(g-gl).g = 0.122E-02 g.g = 0.139E-02 gl.gl = 0.190E-02
g(Force) = 0.139E-02 g(Stress)= 0.000E+00 ortho = 0.401E-04
gamma = 0.63869
trial = 0.22512
opt step = 0.61053 (harmonic = 0.61053) maximal distance =0.00335578
next E = -208.030866 (d E = -0.00043)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 131( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1117669E-03 (-0.8343025E-02)
number of electron 143.9999860 magnetization
augmentation part -0.5736420 magnetization
free energy = -0.208030587079E+03 energy without entropy= -0.208032615005E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 131( 2) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.2531555E-03 (-0.2941313E-03)
number of electron 143.9999860 magnetization
augmentation part -0.5740973 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9172
0.9172
free energy = -0.208030840235E+03 energy without entropy= -0.208032867889E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 131( 3) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) : 0.1076723E-04 (-0.7227581E-05)
number of electron 143.9999860 magnetization
augmentation part -0.5737366 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4126
1.1123 1.7128
free energy = -0.208030829467E+03 energy without entropy= -0.208032856997E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 131( 4) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.1170285E-05 (-0.5132673E-05)
number of electron 143.9999860 magnetization
augmentation part -0.5737366 magnetization
free energy = -0.208030828297E+03 energy without entropy= -0.208032855782E+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 -88.6243 2 -88.6564 3 -88.6349 4 -88.6675 5 -88.4039
6 -88.3928 7 -88.5472 8 -88.6057 9 -88.5390 10 -89.0172
11 -88.6836 12 -89.0217 13 -88.6140 14 -88.6210 15 -88.6275
16 -88.6379 17 -89.1047 18 -89.1152 19 -88.4968 20 -88.5715
21 -89.0177 22 -88.6149 23 -89.0258 24 -76.0361 25 -75.9979
26 -75.8700 27 -75.8703 28 -75.8505 29 -75.8682 30 -76.8961
31 -32.8970 32 -39.1962 33 -39.1912 34 -39.1728 35 -39.2016
36 -40.1027 37 -40.5798 38 -40.0969
E-fermi : 0.5551 XC(G=0): -5.5951 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3762 2.00000
2 -20.5984 2.00000
3 -20.3214 2.00000
4 -20.2388 2.00000
5 -20.0677 2.00000
6 -20.0601 2.00000
7 -19.5628 2.00000
8 -11.2654 2.00000
9 -10.7934 2.00000
10 -10.2873 2.00000
11 -9.7046 2.00000
12 -9.3578 2.00000
13 -9.2430 2.00000
14 -9.1957 2.00000
15 -8.9809 2.00000
16 -8.8366 2.00000
17 -8.7077 2.00000
18 -8.4810 2.00000
19 -8.1787 2.00000
20 -8.0319 2.00000
21 -8.0221 2.00000
22 -7.8268 2.00000
23 -7.5287 2.00000
24 -7.1864 2.00000
25 -7.0359 2.00000
26 -6.7635 2.00000
27 -6.4910 2.00000
28 -6.2930 2.00000
29 -6.2541 2.00000
30 -5.8990 2.00000
31 -5.6579 2.00000
32 -5.6203 2.00000
33 -5.3396 2.00000
34 -5.2456 2.00000
35 -5.0730 2.00000
36 -4.6590 2.00000
37 -4.6258 2.00000
38 -4.4713 2.00000
39 -4.4230 2.00000
40 -4.0331 2.00000
41 -3.8991 2.00000
42 -3.8946 2.00000
43 -3.8467 2.00000
44 -3.7410 2.00000
45 -3.6349 2.00000
46 -3.5644 2.00000
47 -3.4870 2.00000
48 -3.4672 2.00000
49 -3.3799 2.00000
50 -3.1855 2.00000
51 -2.9783 2.00000
52 -2.9650 2.00000
53 -2.8593 2.00000
54 -2.6197 2.00000
55 -2.4679 2.00000
56 -2.4307 2.00000
57 -2.2142 2.00000
58 -2.1146 2.00000
59 -2.0518 2.00000
60 -1.8940 2.00000
61 -1.6466 2.00000
62 -1.5393 2.00000
63 -1.4584 2.00000
64 -1.4006 2.00000
65 -1.2060 2.00000
66 -1.1287 2.00000
67 -0.8456 2.00000
68 -0.5461 2.00000
69 -0.4582 2.00000
70 -0.2835 2.00000
71 0.0272 2.00121
72 0.3873 1.99862
73 1.3988 -0.00000
74 1.4741 -0.00000
75 1.6264 -0.00000
76 1.6523 -0.00000
77 1.8235 -0.00000
78 1.8693 -0.00000
79 1.9930 -0.00000
80 2.0865 -0.00000
81 2.2117 -0.00000
82 2.4406 -0.00000
83 2.6838 -0.00000
84 2.8544 -0.00000
85 3.0193 -0.00000
86 3.2287 -0.00000
87 3.2966 -0.00000
88 3.3673 -0.00000
89 3.3806 -0.00000
90 3.4438 -0.00000
91 3.6117 -0.00000
92 3.6762 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.3760 2.00000
2 -20.4439 2.00000
3 -20.4358 2.00000
4 -20.3212 2.00000
5 -20.2388 2.00000
6 -19.7093 2.00000
7 -19.6986 2.00000
8 -10.8966 2.00000
9 -10.6773 2.00000
10 -10.5013 2.00000
11 -10.0530 2.00000
12 -9.8947 2.00000
13 -9.4720 2.00000
14 -9.3478 2.00000
15 -9.0252 2.00000
16 -8.6552 2.00000
17 -8.4218 2.00000
18 -8.2644 2.00000
19 -8.2434 2.00000
20 -8.0617 2.00000
21 -7.7871 2.00000
22 -7.4198 2.00000
23 -7.3594 2.00000
24 -7.2231 2.00000
25 -7.0900 2.00000
26 -6.7032 2.00000
27 -6.3949 2.00000
28 -6.3909 2.00000
29 -6.3538 2.00000
30 -6.0069 2.00000
31 -5.7988 2.00000
32 -5.5155 2.00000
33 -5.2714 2.00000
34 -5.0683 2.00000
35 -4.7088 2.00000
36 -4.6026 2.00000
37 -4.2777 2.00000
38 -4.2704 2.00000
39 -4.2085 2.00000
40 -4.0799 2.00000
41 -4.0416 2.00000
42 -3.8619 2.00000
43 -3.7936 2.00000
44 -3.7533 2.00000
45 -3.6656 2.00000
46 -3.6393 2.00000
47 -3.5396 2.00000
48 -3.4715 2.00000
49 -3.2568 2.00000
50 -3.2396 2.00000
51 -2.9787 2.00000
52 -2.8542 2.00000
53 -2.7694 2.00000
54 -2.7175 2.00000
55 -2.6047 2.00000
56 -2.5748 2.00000
57 -2.3577 2.00000
58 -2.2051 2.00000
59 -2.0314 2.00000
60 -2.0306 2.00000
61 -2.0074 2.00000
62 -1.8983 2.00000
63 -1.7486 2.00000
64 -1.5618 2.00000
65 -1.3998 2.00000
66 -1.2083 2.00000
67 -1.1847 2.00000
68 -1.1093 2.00000
69 -1.0632 2.00000
70 -0.7119 2.00000
71 -0.4852 2.00000
72 -0.3833 2.00000
73 1.4318 -0.00000
74 1.5168 -0.00000
75 1.7011 -0.00000
76 1.8281 -0.00000
77 2.1190 -0.00000
78 2.2725 -0.00000
79 2.4121 -0.00000
80 2.8143 -0.00000
81 2.9477 -0.00000
82 3.0291 -0.00000
83 3.2547 -0.00000
84 3.3401 -0.00000
85 3.4749 -0.00000
86 3.5205 -0.00000
87 3.6790 -0.00000
88 3.6870 -0.00000
89 3.8573 -0.00000
90 3.8756 -0.00000
91 3.9644 -0.00000
92 4.2697 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.3758 2.00000
2 -20.5674 2.00000
3 -20.3089 2.00000
4 -20.2494 2.00000
5 -20.0657 2.00000
6 -20.0581 2.00000
7 -19.6056 2.00000
8 -10.8099 2.00000
9 -10.4191 2.00000
10 -10.0096 2.00000
11 -9.6723 2.00000
12 -9.3965 2.00000
13 -9.3054 2.00000
14 -9.2044 2.00000
15 -9.1320 2.00000
16 -9.1170 2.00000
17 -8.9188 2.00000
18 -8.7979 2.00000
19 -8.4809 2.00000
20 -8.2663 2.00000
21 -8.2310 2.00000
22 -7.9163 2.00000
23 -7.6261 2.00000
24 -7.2190 2.00000
25 -7.0995 2.00000
26 -6.9336 2.00000
27 -6.4827 2.00000
28 -6.3388 2.00000
29 -6.1112 2.00000
30 -5.7734 2.00000
31 -5.7438 2.00000
32 -5.7173 2.00000
33 -5.6382 2.00000
34 -5.3996 2.00000
35 -4.9736 2.00000
36 -4.8749 2.00000
37 -4.6926 2.00000
38 -4.5611 2.00000
39 -4.4455 2.00000
40 -4.4376 2.00000
41 -4.3987 2.00000
42 -4.1484 2.00000
43 -3.9495 2.00000
44 -3.7258 2.00000
45 -3.6818 2.00000
46 -3.5458 2.00000
47 -3.4175 2.00000
48 -3.3682 2.00000
49 -3.3043 2.00000
50 -3.0799 2.00000
51 -2.7588 2.00000
52 -2.6775 2.00000
53 -2.6252 2.00000
54 -2.4653 2.00000
55 -2.2728 2.00000
56 -2.0560 2.00000
57 -1.8766 2.00000
58 -1.7496 2.00000
59 -1.6407 2.00000
60 -1.6015 2.00000
61 -1.5459 2.00000
62 -1.2765 2.00000
63 -1.2027 2.00000
64 -1.0894 2.00000
65 -0.9400 2.00000
66 -0.7695 2.00000
67 -0.6854 2.00000
68 -0.6236 2.00000
69 -0.5817 2.00000
70 -0.3667 2.00000
71 -0.2068 2.00000
72 -0.1150 2.00002
73 1.5491 -0.00000
74 1.6243 -0.00000
75 2.1045 -0.00000
76 2.2172 -0.00000
77 2.3295 -0.00000
78 2.4020 -0.00000
79 2.4581 -0.00000
80 2.5159 -0.00000
81 2.6155 -0.00000
82 2.7466 -0.00000
83 2.7970 -0.00000
84 3.0115 -0.00000
85 3.2283 -0.00000
86 3.3381 -0.00000
87 3.4176 -0.00000
88 3.4867 -0.00000
89 3.5688 -0.00000
90 3.8120 -0.00000
91 3.9162 -0.00000
92 3.9640 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.3755 2.00000
2 -20.4201 2.00000
3 -20.4118 2.00000
4 -20.3086 2.00000
5 -20.2492 2.00000
6 -19.7368 2.00000
7 -19.7263 2.00000
8 -10.4837 2.00000
9 -10.2516 2.00000
10 -10.1325 2.00000
11 -9.7733 2.00000
12 -9.7039 2.00000
13 -9.4376 2.00000
14 -9.3337 2.00000
15 -9.1351 2.00000
16 -8.9585 2.00000
17 -8.9193 2.00000
18 -8.8930 2.00000
19 -8.8321 2.00000
20 -8.3348 2.00000
21 -8.3243 2.00000
22 -8.1600 2.00000
23 -7.6463 2.00000
24 -7.1396 2.00000
25 -7.1231 2.00000
26 -6.6158 2.00000
27 -6.3230 2.00000
28 -5.9316 2.00000
29 -5.7155 2.00000
30 -5.6204 2.00000
31 -5.4770 2.00000
32 -5.3455 2.00000
33 -5.3162 2.00000
34 -5.1166 2.00000
35 -4.9160 2.00000
36 -4.7395 2.00000
37 -4.5914 2.00000
38 -4.4971 2.00000
39 -4.3272 2.00000
40 -4.2567 2.00000
41 -4.0593 2.00000
42 -4.0391 2.00000
43 -3.9931 2.00000
44 -3.9598 2.00000
45 -3.7841 2.00000
46 -3.6990 2.00000
47 -3.4424 2.00000
48 -3.3177 2.00000
49 -3.2864 2.00000
50 -3.1504 2.00000
51 -3.0989 2.00000
52 -3.0131 2.00000
53 -2.8764 2.00000
54 -2.7170 2.00000
55 -2.6716 2.00000
56 -2.5231 2.00000
57 -2.3241 2.00000
58 -2.1426 2.00000
59 -2.0577 2.00000
60 -1.9256 2.00000
61 -1.7277 2.00000
62 -1.4960 2.00000
63 -1.4557 2.00000
64 -1.3758 2.00000
65 -1.2449 2.00000
66 -1.0278 2.00000
67 -0.9485 2.00000
68 -0.8491 2.00000
69 -0.6108 2.00000
70 -0.4912 2.00000
71 -0.3615 2.00000
72 -0.0843 2.00006
73 1.7318 -0.00000
74 2.0982 -0.00000
75 2.4633 -0.00000
76 2.5335 -0.00000
77 2.5779 -0.00000
78 2.7466 -0.00000
79 2.7813 -0.00000
80 2.9168 -0.00000
81 3.0416 -0.00000
82 3.1193 -0.00000
83 3.3149 -0.00000
84 3.4705 -0.00000
85 3.5527 -0.00000
86 3.6254 -0.00000
87 3.8040 -0.00000
88 3.9263 -0.00000
89 4.0350 -0.00000
90 4.1186 -0.00000
91 4.1484 -0.00000
92 4.2752 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.050 26.581 0.001 0.001 -0.000 0.002 0.001 -0.000
26.581 37.095 0.001 0.001 -0.000 0.002 0.002 -0.001
0.001 0.001 4.274 -0.000 -0.000 7.969 -0.001 -0.000
0.001 0.001 -0.000 4.274 0.000 -0.001 7.969 0.000
-0.000 -0.000 -0.000 0.000 4.274 -0.000 0.000 7.969
0.002 0.002 7.969 -0.001 -0.000 14.869 -0.001 -0.000
0.001 0.002 -0.001 7.969 0.000 -0.001 14.869 0.000
-0.000 -0.001 -0.000 0.000 7.969 -0.000 0.000 14.869
total augmentation occupancy for first ion, spin component: 1
5.586 -2.095 0.009 0.044 0.009 -0.003 -0.013 -0.004
-2.095 0.899 -0.016 -0.040 -0.005 0.004 0.010 0.002
0.009 -0.016 2.986 0.006 0.002 -0.670 0.001 -0.001
0.044 -0.040 0.006 2.912 -0.005 0.001 -0.654 0.002
0.009 -0.005 0.002 -0.005 2.919 -0.001 0.002 -0.649
-0.003 0.004 -0.670 0.001 -0.001 0.159 -0.001 0.000
-0.013 0.010 0.001 -0.654 0.002 -0.001 0.155 -0.000
-0.004 0.002 -0.001 0.002 -0.649 0.000 -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 54.17790 54.17790 54.17790
Ewald 13348.51390-16100.98530 13341.23480 29.72220 78.27278 -80.22771
Hartree 14799.29434-13579.22125 14687.39904 -6.40948 26.53275 -11.04748
E(xc) -534.01177 -534.97569 -533.00624 0.15873 0.15265 -0.14381
Local -29950.45317 27845.88488-29805.35403 -18.20669 -89.82674 79.49233
n-local 696.44686 693.87832 687.48945 0.64299 0.29293 -4.45222
augment -87.17933 -83.33642 -86.37075 -0.38696 -0.72217 1.09865
Kinetic 1675.65610 1700.00125 1649.82342 -5.37485 -14.43982 15.40778
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.4448240 -4.5763054 -4.6064181 0.1459468 0.2623730 0.1275373
in kB 3.7247245 -6.9720672 -7.0179443 0.2223521 0.3997290 0.1943049
external PRESSURE = -3.4217623 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
-----------------------------------------------------------------------------------------------
0.342E+00 0.929E+02 0.328E+01 -.259E+00 -.932E+02 -.352E+01 -.833E-01 0.322E+00 0.232E+00 0.214E-03 -.153E-02 0.112E-04
-.603E+00 0.101E+02 0.772E-01 0.621E+00 -.101E+02 -.193E+00 -.322E-01 -.560E-01 0.112E+00 0.148E-03 -.598E-03 0.138E-03
0.691E+00 0.912E+02 -.355E+01 -.627E+00 -.916E+02 0.368E+01 -.535E-01 0.363E+00 -.121E+00 0.103E-03 -.145E-02 -.174E-03
0.644E+00 0.763E+01 0.189E+01 -.539E+00 -.771E+01 -.142E+01 -.103E+00 0.677E-01 -.452E+00 0.153E-03 -.642E-03 0.529E-04
0.213E+02 -.318E+03 0.348E+02 -.203E+02 0.319E+03 -.329E+02 -.101E+01 -.173E+01 -.195E+01 -.141E-02 0.543E-04 0.902E-03
-.148E+02 -.322E+03 -.404E+02 0.136E+02 0.324E+03 0.383E+02 0.121E+01 -.223E+01 0.221E+01 -.683E-03 0.301E-03 -.662E-03
-.297E+01 -.168E+03 -.917E+01 0.325E+01 0.168E+03 0.817E+01 -.267E+00 0.247E+00 0.998E+00 -.159E-03 0.114E-02 0.153E-03
-.377E+01 -.183E+03 0.137E+02 0.350E+01 0.183E+03 -.117E+02 0.244E+00 0.391E+00 -.199E+01 -.588E-04 0.110E-02 0.854E-04
-.214E+01 -.760E+02 -.115E+01 0.200E+01 0.767E+02 0.843E+00 0.127E+00 -.639E+00 0.291E+00 0.121E-03 0.475E-03 0.320E-04
0.267E+01 0.190E+03 0.504E+02 -.265E+01 -.188E+03 -.520E+02 -.274E-01 -.146E+01 0.165E+01 0.115E-03 -.261E-02 0.387E-03
0.130E+00 -.844E+02 -.248E+01 -.385E+00 0.840E+02 0.200E+01 0.254E+00 0.401E+00 0.472E+00 -.293E-04 0.402E-03 -.122E-03
0.269E+01 0.187E+03 -.505E+02 -.271E+01 -.186E+03 0.522E+02 0.218E-01 -.128E+01 -.172E+01 -.707E-04 -.242E-02 -.223E-03
0.234E+00 0.934E+02 0.261E+01 -.248E+00 -.937E+02 -.290E+01 0.101E-01 0.261E+00 0.299E+00 -.130E-03 -.128E-02 0.298E-04
0.651E+00 0.129E+02 -.100E+01 -.624E+00 -.127E+02 0.617E+00 -.250E-01 -.127E+00 0.373E+00 0.171E-04 -.687E-03 0.136E-03
-.191E+00 0.932E+02 -.298E+01 0.166E+00 -.935E+02 0.326E+01 0.165E-01 0.319E+00 -.273E+00 0.141E-04 -.148E-02 -.124E-03
-.873E+00 0.115E+02 0.369E+00 0.679E+00 -.113E+02 -.226E+00 0.180E+00 -.174E+00 -.140E+00 0.614E-04 -.518E-03 -.126E-04
-.366E+02 -.251E+03 0.134E+02 0.399E+02 0.249E+03 -.132E+02 -.332E+01 0.173E+01 -.134E+00 -.112E-02 0.271E-02 -.504E-03
0.132E+02 -.120E+03 0.501E+02 -.132E+02 0.119E+03 -.507E+02 0.110E+00 0.115E+01 0.605E+00 0.400E-03 0.200E-02 0.728E-03
-.972E+00 -.167E+03 0.672E+01 0.105E+01 0.168E+03 -.600E+01 -.102E+00 -.463E+00 -.722E+00 0.154E-03 0.133E-02 0.153E-03
0.265E+01 -.713E+02 -.103E+01 -.254E+01 0.718E+02 0.815E+00 -.112E+00 -.498E+00 0.216E+00 0.167E-03 0.564E-03 0.648E-04
0.206E+01 0.189E+03 0.504E+02 -.208E+01 -.187E+03 -.520E+02 0.225E-01 -.140E+01 0.156E+01 -.896E-04 -.268E-02 0.553E-03
0.177E+00 -.753E+02 -.159E+01 0.138E+00 0.752E+02 0.137E+01 -.322E+00 0.125E+00 0.228E+00 0.132E-03 0.503E-03 -.173E-03
0.223E+01 0.189E+03 -.503E+02 -.220E+01 -.188E+03 0.519E+02 -.262E-01 -.141E+01 -.162E+01 0.254E-03 -.339E-02 -.904E-03
-.392E+02 -.426E+03 0.360E+01 0.704E+02 0.444E+03 -.112E+02 -.313E+02 -.178E+02 0.768E+01 0.701E-03 0.301E-02 0.161E-02
0.168E+02 -.629E+03 0.110E+02 -.239E+02 0.650E+03 -.418E+02 0.705E+01 -.209E+02 0.308E+02 0.810E-03 -.110E-02 0.834E-03
-.257E+02 0.616E+03 0.506E+02 0.491E+02 -.637E+03 -.572E+02 -.235E+02 0.210E+02 0.657E+01 -.145E-02 -.223E-02 0.188E-03
-.255E+02 0.611E+03 -.507E+02 0.491E+02 -.632E+03 0.570E+02 -.235E+02 0.206E+02 -.634E+01 -.788E-03 -.116E-02 -.229E-03
-.258E+02 0.617E+03 0.512E+02 0.490E+02 -.638E+03 -.579E+02 -.232E+02 0.214E+02 0.671E+01 -.823E-04 -.228E-02 0.222E-03
-.259E+02 0.616E+03 -.506E+02 0.493E+02 -.637E+03 0.573E+02 -.234E+02 0.210E+02 -.663E+01 0.354E-04 -.294E-02 0.652E-03
-.195E+02 -.652E+03 0.766E+02 0.166E+02 0.664E+03 -.116E+03 0.290E+01 -.123E+02 0.399E+02 -.168E-02 -.262E-02 0.360E-02
0.692E+02 -.228E+03 -.338E+02 -.711E+02 0.225E+03 0.355E+02 0.197E+01 0.290E+01 -.176E+01 -.354E-02 -.351E-02 0.290E-02
0.413E+02 0.107E+03 -.311E+02 -.465E+02 -.108E+03 0.358E+02 0.526E+01 0.732E+00 -.468E+01 0.299E-04 -.354E-03 -.152E-04
0.413E+02 0.106E+03 0.306E+02 -.466E+02 -.107E+03 -.353E+02 0.527E+01 0.759E+00 0.466E+01 0.222E-03 -.254E-03 0.241E-03
0.408E+02 0.106E+03 -.313E+02 -.461E+02 -.106E+03 0.360E+02 0.522E+01 0.638E+00 -.471E+01 0.504E-03 -.310E-03 -.419E-03
0.413E+02 0.107E+03 0.312E+02 -.466E+02 -.107E+03 -.359E+02 0.527E+01 0.722E+00 0.471E+01 0.658E-03 -.354E-03 0.632E-03
0.229E+02 -.106E+03 -.781E+02 -.253E+02 0.106E+03 0.858E+02 0.237E+01 -.642E+00 -.777E+01 0.598E-03 -.227E-03 -.165E-02
-.597E+02 -.129E+03 -.481E+02 0.658E+02 0.131E+03 0.531E+02 -.605E+01 -.248E+01 -.503E+01 0.181E-02 0.323E-03 0.180E-02
0.540E+02 -.764E+02 -.536E+02 -.596E+02 0.778E+02 0.589E+02 0.569E+01 -.147E+01 -.535E+01 0.822E-03 -.182E-03 -.364E-03
-----------------------------------------------------------------------------------------------
0.932E+02 -.280E+02 -.589E+02 0.711E-14 -.142E-12 0.497E-13 -.933E+02 0.280E+02 0.589E+02 -.303E-02 -.229E-01 0.105E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.31411 6.25390 1.97133 0.000809 -0.005604 -0.010610
1.32072 8.20270 0.64049 -0.012761 0.007673 -0.003620
3.22191 6.27496 3.37191 0.011311 -0.010294 0.006337
3.23544 8.23330 4.69530 0.003694 -0.006459 0.010620
1.23517 14.18117 1.56111 -0.010605 -0.000333 -0.013274
2.31553 14.25680 4.06428 0.000134 0.001338 0.025688
1.30650 11.99132 0.68498 0.015663 -0.016160 0.003717
3.18426 12.13345 4.71705 -0.021500 0.001220 0.002193
1.30826 10.09627 2.04363 -0.003582 0.013296 -0.018036
1.33887 4.26559 0.65792 -0.002508 -0.002044 -0.006994
3.24643 10.18660 3.35405 0.000512 -0.003455 -0.003812
3.25435 4.28619 4.69685 0.002341 -0.002948 0.003207
5.14208 6.24790 1.98907 -0.003015 -0.016571 0.004827
5.13781 8.17987 0.64743 0.002600 0.018753 -0.010163
7.06518 6.25157 3.36924 -0.006970 0.003749 0.006559
7.05341 8.19161 4.71147 -0.011950 -0.004602 0.003158
0.02380 14.03366 3.54530 -0.011003 0.009288 -0.001084
5.16436 12.08971 0.58478 0.048066 -0.010696 -0.011885
7.10123 12.04834 4.66805 -0.024493 -0.015660 -0.001666
5.13745 10.13972 1.94825 -0.001533 -0.008026 -0.001196
5.17162 4.27107 0.65908 0.000276 -0.000964 -0.005133
7.03176 10.10765 3.34403 -0.005994 0.015040 0.014295
7.08746 4.26667 4.69212 0.005877 -0.005130 0.004394
5.35998 13.43075 1.58483 -0.069195 0.039161 0.080418
6.66624 15.32380 3.89227 -0.005812 0.006987 -0.009136
1.41648 2.95846 1.73057 -0.011726 0.000995 0.008798
3.33518 2.98654 3.61508 -0.005084 0.008402 0.002255
5.24500 2.95962 1.72628 -0.003188 0.001761 -0.001529
7.16084 2.95744 3.62193 -0.000908 -0.001852 -0.000850
3.71145 16.01473 1.83094 -0.022029 -0.023468 0.019853
2.79925 15.16968 2.35342 0.052838 0.038435 -0.007903
0.65708 2.88561 2.38568 0.011832 -0.001892 -0.009876
2.57358 2.90939 2.96313 0.002049 -0.006670 -0.002412
4.48905 2.89981 2.38734 0.006212 -0.007182 -0.006141
6.40273 2.88633 2.96599 0.003003 -0.001230 -0.001751
6.39622 15.37728 4.82920 0.001862 0.006702 -0.013133
4.41546 16.29614 2.44788 0.009800 -0.008557 0.012376
4.64245 13.58989 2.23334 0.054974 -0.013002 -0.068492
-----------------------------------------------------------------------------------
total drift: -0.044286 0.017392 -0.008258
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -208.0308282970 eV
energy without entropy= -208.0328557819 energy(sigma->0) = -208.03150413
d Force = 0.1192673E-03[-0.106E-03, 0.344E-03] d Energy = 0.1364207E-03-0.172E-04
d Force = 0.2621212E+01[ 0.262E+01, 0.262E+01] d Ewald = 0.2621213E+01-0.132E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 132( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1332675E-04 (-0.4613553E-03)
number of electron 143.9999861 magnetization
augmentation part -0.5739027 magnetization
free energy = -0.208030816141E+03 energy without entropy= -0.208032843543E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 132( 2) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.1634292E-04 (-0.1780905E-04)
number of electron 143.9999861 magnetization
augmentation part -0.5737150 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7872
0.7872
free energy = -0.208030832483E+03 energy without entropy= -0.208032859926E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 132( 3) ---------------------------------------
eigenvalue-minimisations : 396
total energy-change (2. order) : 0.1038532E-05 (-0.3338981E-06)
number of electron 143.9999861 magnetization
augmentation part -0.5737150 magnetization
free energy = -0.208030831445E+03 energy without entropy= -0.208032858932E+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 -88.6244 2 -88.6563 3 -88.6349 4 -88.6674 5 -88.4038
6 -88.3927 7 -88.5469 8 -88.6056 9 -88.5388 10 -89.0175
11 -88.6836 12 -89.0219 13 -88.6140 14 -88.6210 15 -88.6274
16 -88.6379 17 -89.1044 18 -89.1156 19 -88.4967 20 -88.5716
21 -89.0177 22 -88.6148 23 -89.0259 24 -76.0355 25 -76.0019
26 -75.8707 27 -75.8717 28 -75.8521 29 -75.8699 30 -76.8940
31 -32.8971 32 -39.1984 33 -39.1920 34 -39.1721 35 -39.2023
36 -40.1048 37 -40.5781 38 -40.1022
E-fermi : 0.5551 XC(G=0): -5.5936 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3763 2.00000
2 -20.5994 2.00000
3 -20.3228 2.00000
4 -20.2411 2.00000
5 -20.0687 2.00000
6 -20.0609 2.00000
7 -19.5637 2.00000
8 -11.2655 2.00000
9 -10.7933 2.00000
10 -10.2872 2.00000
11 -9.7047 2.00000
12 -9.3581 2.00000
13 -9.2431 2.00000
14 -9.1958 2.00000
15 -8.9811 2.00000
16 -8.8371 2.00000
17 -8.7082 2.00000
18 -8.4818 2.00000
19 -8.1787 2.00000
20 -8.0326 2.00000
21 -8.0230 2.00000
22 -7.8270 2.00000
23 -7.5286 2.00000
24 -7.1868 2.00000
25 -7.0361 2.00000
26 -6.7637 2.00000
27 -6.4914 2.00000
28 -6.2931 2.00000
29 -6.2543 2.00000
30 -5.8992 2.00000
31 -5.6579 2.00000
32 -5.6204 2.00000
33 -5.3396 2.00000
34 -5.2455 2.00000
35 -5.0733 2.00000
36 -4.6590 2.00000
37 -4.6260 2.00000
38 -4.4717 2.00000
39 -4.4230 2.00000
40 -4.0334 2.00000
41 -3.8996 2.00000
42 -3.8951 2.00000
43 -3.8463 2.00000
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50 -3.1857 2.00000
51 -2.9785 2.00000
52 -2.9651 2.00000
53 -2.8596 2.00000
54 -2.6197 2.00000
55 -2.4680 2.00000
56 -2.4307 2.00000
57 -2.2142 2.00000
58 -2.1147 2.00000
59 -2.0520 2.00000
60 -1.8943 2.00000
61 -1.6466 2.00000
62 -1.5394 2.00000
63 -1.4585 2.00000
64 -1.4006 2.00000
65 -1.2061 2.00000
66 -1.1287 2.00000
67 -0.8455 2.00000
68 -0.5461 2.00000
69 -0.4580 2.00000
70 -0.2836 2.00000
71 0.0271 2.00121
72 0.3873 1.99862
73 1.3987 -0.00000
74 1.4739 -0.00000
75 1.6267 -0.00000
76 1.6526 -0.00000
77 1.8236 -0.00000
78 1.8696 -0.00000
79 1.9929 -0.00000
80 2.0865 -0.00000
81 2.2115 -0.00000
82 2.4407 -0.00000
83 2.6837 -0.00000
84 2.8543 -0.00000
85 3.0194 -0.00000
86 3.2287 -0.00000
87 3.2966 -0.00000
88 3.3675 -0.00000
89 3.3807 -0.00000
90 3.4439 -0.00000
91 3.6119 -0.00000
92 3.6764 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.3761 2.00000
2 -20.4450 2.00000
3 -20.4368 2.00000
4 -20.3226 2.00000
5 -20.2411 2.00000
6 -19.7102 2.00000
7 -19.6996 2.00000
8 -10.8964 2.00000
9 -10.6774 2.00000
10 -10.5013 2.00000
11 -10.0533 2.00000
12 -9.8947 2.00000
13 -9.4723 2.00000
14 -9.3481 2.00000
15 -9.0255 2.00000
16 -8.6553 2.00000
17 -8.4228 2.00000
18 -8.2655 2.00000
19 -8.2441 2.00000
20 -8.0616 2.00000
21 -7.7875 2.00000
22 -7.4199 2.00000
23 -7.3596 2.00000
24 -7.2230 2.00000
25 -7.0901 2.00000
26 -6.7033 2.00000
27 -6.3952 2.00000
28 -6.3913 2.00000
29 -6.3541 2.00000
30 -6.0069 2.00000
31 -5.7992 2.00000
32 -5.5156 2.00000
33 -5.2717 2.00000
34 -5.0684 2.00000
35 -4.7088 2.00000
36 -4.6028 2.00000
37 -4.2782 2.00000
38 -4.2710 2.00000
39 -4.2086 2.00000
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43 -3.7941 2.00000
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56 -2.5748 2.00000
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58 -2.2050 2.00000
59 -2.0316 2.00000
60 -2.0308 2.00000
61 -2.0075 2.00000
62 -1.8983 2.00000
63 -1.7486 2.00000
64 -1.5619 2.00000
65 -1.4001 2.00000
66 -1.2083 2.00000
67 -1.1847 2.00000
68 -1.1093 2.00000
69 -1.0632 2.00000
70 -0.7121 2.00000
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band No. band energies occupation
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2 -20.4212 2.00000
3 -20.4128 2.00000
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92 4.2753 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.050 26.581 0.001 0.001 -0.000 0.002 0.001 -0.000
26.581 37.095 0.001 0.001 -0.000 0.002 0.002 -0.001
0.001 0.001 4.274 -0.000 -0.000 7.969 -0.001 -0.000
0.001 0.001 -0.000 4.274 0.000 -0.001 7.969 0.000
-0.000 -0.000 -0.000 0.000 4.274 -0.000 0.000 7.969
0.002 0.002 7.969 -0.001 -0.000 14.869 -0.001 -0.000
0.001 0.002 -0.001 7.969 0.000 -0.001 14.869 0.000
-0.000 -0.001 -0.000 0.000 7.969 -0.000 0.000 14.869
total augmentation occupancy for first ion, spin component: 1
5.587 -2.095 0.009 0.044 0.009 -0.003 -0.013 -0.004
-2.095 0.899 -0.016 -0.040 -0.005 0.004 0.010 0.002
0.009 -0.016 2.986 0.005 0.002 -0.670 0.001 -0.001
0.044 -0.040 0.005 2.912 -0.005 0.001 -0.654 0.002
0.009 -0.005 0.002 -0.005 2.919 -0.001 0.002 -0.649
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-0.004 0.002 -0.001 0.002 -0.649 0.000 -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 54.17790 54.17790 54.17790
Ewald 13349.09981-16101.61686 13341.89598 29.79891 78.15957 -80.29767
Hartree 14799.86722-13579.80526 14688.03180 -6.39394 26.50753 -11.06551
E(xc) -534.01290 -534.97677 -533.00662 0.15926 0.15254 -0.14413
Local -29951.59459 27847.09475-29806.63476 -18.28154 -89.70667 79.55846
n-local 696.44183 693.86970 687.48303 0.64106 0.28825 -4.44702
augment -87.17818 -83.33470 -86.37003 -0.38759 -0.72136 1.09953
Kinetic 1675.67520 1700.03314 1649.83520 -5.38836 -14.42632 15.41730
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.4762819 -4.5581082 -4.5874966 0.1478107 0.2535261 0.1209606
in kB 3.7726511 -6.9443435 -6.9891170 0.2251917 0.3862506 0.1842852
external PRESSURE = -3.3869365 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
-----------------------------------------------------------------------------------------------
0.338E+00 0.929E+02 0.328E+01 -.256E+00 -.932E+02 -.352E+01 -.825E-01 0.320E+00 0.232E+00 0.184E-03 -.226E-03 -.311E-04
-.602E+00 0.101E+02 0.762E-01 0.621E+00 -.101E+02 -.192E+00 -.325E-01 -.562E-01 0.112E+00 -.102E-03 -.298E-03 0.188E-04
0.688E+00 0.912E+02 -.354E+01 -.625E+00 -.916E+02 0.367E+01 -.533E-01 0.361E+00 -.124E+00 0.678E-04 -.341E-03 -.362E-03
0.643E+00 0.764E+01 0.188E+01 -.537E+00 -.771E+01 -.142E+01 -.103E+00 0.683E-01 -.451E+00 -.119E-04 -.186E-03 0.497E-04
0.213E+02 -.318E+03 0.348E+02 -.203E+02 0.319E+03 -.329E+02 -.101E+01 -.172E+01 -.194E+01 0.745E-05 0.640E-03 0.780E-03
-.149E+02 -.322E+03 -.404E+02 0.136E+02 0.324E+03 0.382E+02 0.121E+01 -.223E+01 0.221E+01 0.197E-04 0.752E-03 -.613E-03
-.297E+01 -.168E+03 -.916E+01 0.325E+01 0.168E+03 0.817E+01 -.264E+00 0.245E+00 0.995E+00 0.284E-03 -.102E-03 -.190E-03
-.376E+01 -.183E+03 0.137E+02 0.349E+01 0.183E+03 -.117E+02 0.241E+00 0.392E+00 -.199E+01 -.245E-03 0.814E-04 -.108E-04
-.214E+01 -.760E+02 -.116E+01 0.200E+01 0.767E+02 0.846E+00 0.126E+00 -.640E+00 0.292E+00 -.933E-04 -.318E-03 0.209E-03
0.266E+01 0.190E+03 0.504E+02 -.264E+01 -.188E+03 -.520E+02 -.262E-01 -.146E+01 0.166E+01 0.499E-03 -.331E-03 -.611E-04
0.128E+00 -.844E+02 -.248E+01 -.383E+00 0.839E+02 0.200E+01 0.256E+00 0.400E+00 0.472E+00 0.415E-05 -.158E-03 -.141E-03
0.269E+01 0.187E+03 -.505E+02 -.271E+01 -.186E+03 0.522E+02 0.217E-01 -.128E+01 -.172E+01 0.117E-03 -.282E-03 0.195E-03
0.238E+00 0.934E+02 0.261E+01 -.252E+00 -.937E+02 -.290E+01 0.883E-02 0.262E+00 0.299E+00 -.310E-03 -.124E-03 -.507E-04
0.648E+00 0.129E+02 -.100E+01 -.622E+00 -.127E+02 0.618E+00 -.248E-01 -.129E+00 0.373E+00 -.153E-03 -.435E-03 0.957E-04
-.188E+00 0.932E+02 -.298E+01 0.164E+00 -.935E+02 0.326E+01 0.159E-01 0.318E+00 -.273E+00 -.215E-03 -.119E-03 -.125E-03
-.871E+00 0.115E+02 0.370E+00 0.678E+00 -.113E+02 -.227E+00 0.179E+00 -.174E+00 -.140E+00 -.282E-03 -.193E-03 0.382E-04
-.367E+02 -.251E+03 0.134E+02 0.400E+02 0.249E+03 -.132E+02 -.331E+01 0.174E+01 -.135E+00 0.536E-03 0.888E-03 -.850E-03
0.131E+02 -.120E+03 0.500E+02 -.132E+02 0.119E+03 -.507E+02 0.113E+00 0.116E+01 0.616E+00 0.858E-04 0.447E-03 0.292E-03
-.966E+00 -.167E+03 0.671E+01 0.105E+01 0.168E+03 -.600E+01 -.104E+00 -.465E+00 -.719E+00 -.268E-03 -.257E-03 0.900E-04
0.265E+01 -.713E+02 -.104E+01 -.254E+01 0.718E+02 0.818E+00 -.113E+00 -.497E+00 0.217E+00 -.358E-03 -.398E-03 0.165E-03
0.206E+01 0.189E+03 0.504E+02 -.208E+01 -.187E+03 -.520E+02 0.215E-01 -.140E+01 0.156E+01 -.297E-03 0.802E-05 -.122E-03
0.175E+00 -.753E+02 -.159E+01 0.140E+00 0.752E+02 0.137E+01 -.322E+00 0.124E+00 0.228E+00 -.116E-03 -.449E-03 0.339E-04
0.223E+01 0.189E+03 -.502E+02 -.220E+01 -.188E+03 0.519E+02 -.252E-01 -.141E+01 -.162E+01 0.132E-03 -.116E-03 0.112E-03
-.392E+02 -.426E+03 0.367E+01 0.705E+02 0.444E+03 -.113E+02 -.313E+02 -.179E+02 0.770E+01 0.525E-02 -.123E-01 -.111E-01
0.169E+02 -.629E+03 0.110E+02 -.239E+02 0.650E+03 -.418E+02 0.705E+01 -.209E+02 0.308E+02 -.653E-05 0.895E-02 -.160E-01
-.257E+02 0.616E+03 0.506E+02 0.492E+02 -.637E+03 -.572E+02 -.235E+02 0.210E+02 0.657E+01 0.753E-02 0.688E-03 -.595E-02
-.255E+02 0.611E+03 -.507E+02 0.491E+02 -.632E+03 0.570E+02 -.235E+02 0.206E+02 -.634E+01 0.459E-02 -.436E-02 0.199E-02
-.258E+02 0.617E+03 0.512E+02 0.490E+02 -.638E+03 -.579E+02 -.232E+02 0.214E+02 0.671E+01 0.568E-03 -.455E-02 0.621E-04
-.259E+02 0.616E+03 -.507E+02 0.493E+02 -.637E+03 0.573E+02 -.234E+02 0.210E+02 -.663E+01 0.467E-02 -.169E-02 0.266E-02
-.195E+02 -.652E+03 0.766E+02 0.166E+02 0.664E+03 -.116E+03 0.291E+01 -.123E+02 0.399E+02 0.241E-01 0.609E-02 0.962E-02
0.692E+02 -.228E+03 -.338E+02 -.712E+02 0.225E+03 0.355E+02 0.197E+01 0.290E+01 -.176E+01 -.273E-03 -.129E-03 0.202E-02
0.413E+02 0.107E+03 -.311E+02 -.466E+02 -.108E+03 0.358E+02 0.527E+01 0.732E+00 -.469E+01 -.979E-04 -.751E-04 0.201E-03
0.413E+02 0.106E+03 0.306E+02 -.466E+02 -.107E+03 -.353E+02 0.528E+01 0.759E+00 0.466E+01 0.111E-03 -.209E-03 -.137E-03
0.408E+02 0.106E+03 -.313E+02 -.460E+02 -.106E+03 0.360E+02 0.522E+01 0.639E+00 -.471E+01 -.228E-04 -.219E-03 0.516E-04
0.413E+02 0.107E+03 0.312E+02 -.466E+02 -.107E+03 -.359E+02 0.527E+01 0.721E+00 0.471E+01 -.158E-03 -.174E-03 -.178E-03
0.230E+02 -.106E+03 -.781E+02 -.253E+02 0.106E+03 0.859E+02 0.238E+01 -.641E+00 -.777E+01 -.306E-03 0.580E-03 0.100E-03
-.597E+02 -.129E+03 -.481E+02 0.658E+02 0.131E+03 0.531E+02 -.605E+01 -.248E+01 -.503E+01 0.163E-03 -.896E-04 -.258E-03
0.540E+02 -.763E+02 -.537E+02 -.597E+02 0.778E+02 0.590E+02 0.570E+01 -.147E+01 -.536E+01 -.589E-03 -.320E-04 0.280E-03
-----------------------------------------------------------------------------------------------
0.932E+02 -.279E+02 -.589E+02 0.284E-13 0.298E-12 0.782E-13 -.933E+02 0.280E+02 0.589E+02 0.451E-01 -.901E-02 -.172E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.31414 6.25399 1.97137 0.000490 -0.006025 -0.010384
1.32080 8.20273 0.64047 -0.013087 0.008065 -0.002946
3.22196 6.27502 3.37200 0.010928 -0.010545 0.005339
3.23556 8.23328 4.69538 0.002962 -0.005915 0.010281
1.23495 14.18092 1.56090 -0.009860 0.002290 -0.010388
2.31578 14.25669 4.06413 -0.001140 0.002051 0.024741
1.30652 11.99118 0.68491 0.016855 -0.015961 0.003056
3.18442 12.13333 4.71709 -0.024143 0.002087 0.001332
1.30842 10.09627 2.04365 -0.005380 0.013203 -0.018112
1.33882 4.26566 0.65794 -0.002463 -0.003333 -0.005380
3.24653 10.18649 3.35405 0.001135 -0.004211 -0.003292
3.25432 4.28622 4.69690 0.002219 -0.002351 0.003289
5.14215 6.24799 1.98905 -0.003939 -0.016440 0.005265
5.13797 8.18001 0.64741 0.002113 0.018013 -0.009941
7.06522 6.25158 3.36930 -0.007607 0.004259 0.005870
7.05358 8.19168 4.71141 -0.013621 -0.004525 0.003438
0.02394 14.03367 3.54550 -0.008917 0.008300 -0.002179
5.16442 12.08963 0.58472 0.049250 -0.003006 -0.006449
7.10126 12.04839 4.66799 -0.024686 -0.016495 -0.000882
5.13759 10.13982 1.94824 -0.001821 -0.007639 0.000159
5.17164 4.27110 0.65910 -0.000914 0.000569 -0.005674
7.03184 10.10772 3.34399 -0.005869 0.015074 0.014369
7.08745 4.26673 4.69218 0.005395 -0.006369 0.002940
5.35992 13.43103 1.58498 -0.057406 0.024977 0.061773
6.66625 15.32355 3.89267 -0.007398 0.014015 -0.017022
1.41632 2.95847 1.73068 -0.005890 0.002649 0.003103
3.33506 2.98667 3.61504 -0.002193 0.005679 0.003485
5.24494 2.95973 1.72630 -0.005306 -0.002188 0.001119
7.16070 2.95751 3.62190 0.002661 -0.002310 0.002288
3.71096 16.01473 1.83066 -0.007370 -0.016904 0.020546
2.79923 15.16963 2.35299 0.043115 0.030147 -0.002587
0.65702 2.88563 2.38567 0.007879 -0.001925 -0.006977
2.57346 2.90954 2.96313 0.000533 -0.006826 -0.003255
4.48888 2.89989 2.38737 0.008133 -0.006897 -0.007804
6.40262 2.88644 2.96596 0.001971 -0.001109 -0.002212
6.39617 15.37688 4.82953 0.000958 0.007420 -0.011611
4.41506 16.29617 2.44754 0.010117 -0.007925 0.012390
4.64280 13.58952 2.23351 0.042297 -0.009901 -0.057690
-----------------------------------------------------------------------------------
total drift: -0.026395 0.008599 -0.010394
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -208.0308314449 eV
energy without entropy= -208.0328589318 energy(sigma->0) = -208.03150727
d Force = 0.8434881E-05[-0.794E-05, 0.248E-04] d Energy = 0.3147918E-05 0.529E-05
d Force =-0.6155282E+00[-0.616E+00,-0.616E+00] d Ewald =-0.6155286E+00 0.399E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 133( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1851172E-03 (-0.4247988E-02)
number of electron 143.9999859 magnetization
augmentation part -0.5736015 magnetization
free energy = -0.208031017601E+03 energy without entropy= -0.208033046241E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 133( 2) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.1382616E-03 (-0.1530326E-03)
number of electron 143.9999859 magnetization
augmentation part -0.5733341 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8564
0.8564
free energy = -0.208031155862E+03 energy without entropy= -0.208033184394E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 133( 3) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.5797314E-05 (-0.3924597E-05)
number of electron 143.9999859 magnetization
augmentation part -0.5733341 magnetization
free energy = -0.208031150065E+03 energy without entropy= -0.208033178567E+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 -88.6240 2 -88.6560 3 -88.6347 4 -88.6672 5 -88.4035
6 -88.3924 7 -88.5466 8 -88.6048 9 -88.5384 10 -89.0170
11 -88.6828 12 -89.0215 13 -88.6139 14 -88.6208 15 -88.6271
16 -88.6376 17 -89.1047 18 -89.1153 19 -88.4970 20 -88.5708
21 -89.0178 22 -88.6146 23 -89.0256 24 -76.0364 25 -76.0027
26 -75.8717 27 -75.8706 28 -75.8519 29 -75.8712 30 -76.8954
31 -32.8980 32 -39.1958 33 -39.1896 34 -39.1771 35 -39.2007
36 -40.0999 37 -40.5831 38 -40.1163
E-fermi : 0.5554 XC(G=0): -5.5928 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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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 54.17790 54.17790 54.17790
Ewald 13347.39155-16099.56463 13339.81982 29.45975 78.53750 -80.40419
Hartree 14798.13156-13577.84042 14686.06863 -6.50183 26.63419 -10.98182
E(xc) -534.01238 -534.97584 -533.00727 0.15844 0.15232 -0.14214
Local -29948.11972 27843.10151-29802.58737 -17.87389 -90.16989 79.55072
n-local 696.40971 693.84963 687.45453 0.63409 0.31018 -4.47310
augment -87.17462 -83.33121 -86.36530 -0.38410 -0.72417 1.10089
Kinetic 1675.69020 1700.01500 1649.86998 -5.34224 -14.46879 15.41579
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.4941951 -4.5680696 -4.5690701 0.1502307 0.2713438 0.0661440
in kB 3.7999422 -6.9595197 -6.9610441 0.2288786 0.4133962 0.1007713
external PRESSURE = -3.3735406 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)
-----------------------------------------------------------------------------------
1.31407 6.25366 1.97111 -0.000204 -0.002871 -0.008168
1.32040 8.20277 0.64049 -0.012459 0.005519 -0.003963
3.22196 6.27472 3.37182 0.007596 -0.008107 0.007781
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1.23544 14.18165 1.56133 -0.008685 -0.001100 -0.016370
2.31508 14.25701 4.06489 -0.000715 0.004462 0.022316
1.30669 11.99135 0.68515 0.009448 -0.011263 0.002425
3.18365 12.13369 4.71700 -0.009157 -0.001540 0.004356
1.30790 10.09645 2.04336 -0.002872 0.012183 -0.012998
1.33892 4.26542 0.65780 -0.002768 0.000352 -0.008212
3.24627 10.18673 3.35401 -0.003106 -0.004357 -0.004009
3.25443 4.28610 4.69680 0.000347 -0.003339 0.003235
5.14189 6.24752 1.98917 -0.001725 -0.011734 0.001851
5.13756 8.17986 0.64733 0.001047 0.014640 -0.006061
7.06500 6.25160 3.36920 -0.005378 0.001228 0.006460
7.05293 8.19142 4.71160 -0.009633 -0.003373 0.000613
0.02344 14.03375 3.54490 -0.011907 0.010760 0.001504
5.16493 12.08981 0.58478 0.030664 -0.011007 -0.008547
7.10084 12.04803 4.66815 -0.014336 -0.006416 -0.002520
5.13716 10.13945 1.94826 0.000909 -0.003501 -0.000979
5.17157 4.27104 0.65897 0.001738 -0.005173 -0.002219
7.03153 10.10775 3.34429 -0.008426 0.010196 0.011000
7.08756 4.26648 4.69206 0.004359 -0.001629 0.006158
5.35930 13.43060 1.58541 -0.017736 0.024089 0.032004
6.66611 15.32444 3.89135 -0.006899 0.007312 -0.008010
1.41668 2.95849 1.73044 -0.011664 -0.001794 0.010937
3.33536 2.98639 3.61520 -0.007623 0.005453 0.000356
5.24502 2.95938 1.72627 0.005709 0.003596 -0.010614
7.16111 2.95730 3.62203 -0.002909 -0.004972 -0.004499
3.71222 16.01450 1.83171 -0.003213 -0.013155 0.020602
2.79987 15.17018 2.35415 0.038156 0.024737 0.000041
0.65730 2.88554 2.38561 0.012683 -0.001900 -0.010680
2.57379 2.90902 2.96307 0.004891 -0.005563 0.000860
4.48945 2.89957 2.38718 -0.002783 -0.007862 0.000694
6.40295 2.88612 2.96599 0.005385 -0.001255 0.000716
6.39633 15.37808 4.82846 0.002350 0.007022 -0.017933
4.41631 16.29598 2.44865 0.007887 -0.009264 0.011076
4.64241 13.59039 2.23227 0.009352 -0.004418 -0.028133
-----------------------------------------------------------------------------------
total drift: -0.023675 0.018254 -0.016662
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -208.0311500649 eV
energy without entropy= -208.0331785669 energy(sigma->0) = -208.03182623
d Force = 0.3172039E-03[ 0.247E-03, 0.387E-03] d Energy = 0.3186200E-03-0.142E-05
d Force = 0.1732190E+01[ 0.173E+01, 0.173E+01] d Ewald = 0.1732190E+01-0.120E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000319 1 .order -0.000317 -0.000387 -0.000247
(g-gl).g = 0.122E-02 g.g = 0.129E-02 gl.gl = 0.139E-02
g(Force) = 0.129E-02 g(Stress)= 0.000E+00 ortho = 0.877E-04
gamma = 0.87594
trial = 0.28409
opt step = 0.78552 (harmonic = 0.78552) maximal distance =0.00350267
next E = -208.031367 (d E = -0.00054)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 134( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1382014E-03 (-0.1304376E-01)
number of electron 143.9999855 magnetization
augmentation part -0.5732589 magnetization
free energy = -0.208031017661E+03 energy without entropy= -0.208033048030E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 134( 2) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.3884877E-03 (-0.4388758E-03)
number of electron 143.9999855 magnetization
augmentation part -0.5728334 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9025
0.9025
free energy = -0.208031406149E+03 energy without entropy= -0.208033436298E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 134( 3) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) : 0.1559491E-04 (-0.1319878E-04)
number of electron 143.9999855 magnetization
augmentation part -0.5727577 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2594
1.2594 1.2594
free energy = -0.208031390554E+03 energy without entropy= -0.208033420653E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 134( 4) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1218978E-06 (-0.4256510E-05)
number of electron 143.9999855 magnetization
augmentation part -0.5727577 magnetization
free energy = -0.208031390676E+03 energy without entropy= -0.208033420567E+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 -88.6236 2 -88.6558 3 -88.6342 4 -88.6672 5 -88.4041
6 -88.3921 7 -88.5465 8 -88.6039 9 -88.5381 10 -89.0158
11 -88.6820 12 -89.0201 13 -88.6133 14 -88.6202 15 -88.6270
16 -88.6372 17 -89.1055 18 -89.1153 19 -88.4985 20 -88.5699
21 -89.0175 22 -88.6147 23 -89.0251 24 -76.0394 25 -75.9984
26 -75.8715 27 -75.8680 28 -75.8501 29 -75.8710 30 -76.8996
31 -32.9001 32 -39.1943 33 -39.1866 34 -39.1846 35 -39.1997
36 -40.0971 37 -40.5815 38 -40.1406
E-fermi : 0.5560 XC(G=0): -5.5939 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3810 2.00000
2 -20.5983 2.00000
3 -20.3365 2.00000
4 -20.2411 2.00000
5 -20.0668 2.00000
6 -20.0617 2.00000
7 -19.5638 2.00000
8 -11.2640 2.00000
9 -10.7924 2.00000
10 -10.2870 2.00000
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14 -9.1956 2.00000
15 -8.9877 2.00000
16 -8.8352 2.00000
17 -8.7084 2.00000
18 -8.4803 2.00000
19 -8.1805 2.00000
20 -8.0288 2.00000
21 -8.0217 2.00000
22 -7.8270 2.00000
23 -7.5297 2.00000
24 -7.1838 2.00000
25 -7.0350 2.00000
26 -6.7630 2.00000
27 -6.4908 2.00000
28 -6.2912 2.00000
29 -6.2526 2.00000
30 -5.8988 2.00000
31 -5.6581 2.00000
32 -5.6208 2.00000
33 -5.3398 2.00000
34 -5.2457 2.00000
35 -5.0727 2.00000
36 -4.6596 2.00000
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38 -4.4707 2.00000
39 -4.4221 2.00000
40 -4.0345 2.00000
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48 -3.4673 2.00000
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50 -3.1849 2.00000
51 -2.9765 2.00000
52 -2.9639 2.00000
53 -2.8592 2.00000
54 -2.6195 2.00000
55 -2.4655 2.00000
56 -2.4299 2.00000
57 -2.2137 2.00000
58 -2.1125 2.00000
59 -2.0513 2.00000
60 -1.8938 2.00000
61 -1.6459 2.00000
62 -1.5381 2.00000
63 -1.4577 2.00000
64 -1.4003 2.00000
65 -1.2062 2.00000
66 -1.1279 2.00000
67 -0.8454 2.00000
68 -0.5456 2.00000
69 -0.4577 2.00000
70 -0.2822 2.00000
71 0.0294 2.00125
72 0.3883 1.99858
73 1.3999 -0.00000
74 1.4764 -0.00000
75 1.6288 -0.00000
76 1.6533 -0.00000
77 1.8231 -0.00000
78 1.8701 -0.00000
79 1.9935 -0.00000
80 2.0870 -0.00000
81 2.2133 -0.00000
82 2.4433 -0.00000
83 2.6842 -0.00000
84 2.8555 -0.00000
85 3.0199 -0.00000
86 3.2298 -0.00000
87 3.2962 -0.00000
88 3.3669 -0.00000
89 3.3827 -0.00000
90 3.4440 -0.00000
91 3.6116 -0.00000
92 3.6765 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.3808 2.00000
2 -20.4429 2.00000
3 -20.4368 2.00000
4 -20.3362 2.00000
5 -20.2411 2.00000
6 -19.7110 2.00000
7 -19.6987 2.00000
8 -10.8951 2.00000
9 -10.6768 2.00000
10 -10.4994 2.00000
11 -10.0543 2.00000
12 -9.8945 2.00000
13 -9.4747 2.00000
14 -9.3528 2.00000
15 -9.0247 2.00000
16 -8.6641 2.00000
17 -8.4194 2.00000
18 -8.2633 2.00000
19 -8.2440 2.00000
20 -8.0613 2.00000
21 -7.7884 2.00000
22 -7.4193 2.00000
23 -7.3570 2.00000
24 -7.2209 2.00000
25 -7.0886 2.00000
26 -6.7028 2.00000
27 -6.3943 2.00000
28 -6.3898 2.00000
29 -6.3527 2.00000
30 -6.0069 2.00000
31 -5.7983 2.00000
32 -5.5149 2.00000
33 -5.2733 2.00000
34 -5.0678 2.00000
35 -4.7102 2.00000
36 -4.6068 2.00000
37 -4.2768 2.00000
38 -4.2712 2.00000
39 -4.2066 2.00000
40 -4.0812 2.00000
41 -4.0429 2.00000
42 -3.8639 2.00000
43 -3.7940 2.00000
44 -3.7534 2.00000
45 -3.6657 2.00000
46 -3.6384 2.00000
47 -3.5388 2.00000
48 -3.4701 2.00000
49 -3.2567 2.00000
50 -3.2398 2.00000
51 -2.9775 2.00000
52 -2.8530 2.00000
53 -2.7692 2.00000
54 -2.7177 2.00000
55 -2.6024 2.00000
56 -2.5746 2.00000
57 -2.3564 2.00000
58 -2.2041 2.00000
59 -2.0308 2.00000
60 -2.0293 2.00000
61 -2.0073 2.00000
62 -1.8975 2.00000
63 -1.7479 2.00000
64 -1.5618 2.00000
65 -1.3976 2.00000
66 -1.2080 2.00000
67 -1.1837 2.00000
68 -1.1083 2.00000
69 -1.0623 2.00000
70 -0.7100 2.00000
71 -0.4862 2.00000
72 -0.3824 2.00000
73 1.4317 -0.00000
74 1.5182 -0.00000
75 1.7026 -0.00000
76 1.8305 -0.00000
77 2.1188 -0.00000
78 2.2736 -0.00000
79 2.4140 -0.00000
80 2.8153 -0.00000
81 2.9490 -0.00000
82 3.0289 -0.00000
83 3.2550 -0.00000
84 3.3405 -0.00000
85 3.4752 -0.00000
86 3.5210 -0.00000
87 3.6794 -0.00000
88 3.6867 -0.00000
89 3.8562 -0.00000
90 3.8751 -0.00000
91 3.9659 -0.00000
92 4.2695 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.3806 2.00000
2 -20.5672 2.00000
3 -20.3260 2.00000
4 -20.2496 2.00000
5 -20.0649 2.00000
6 -20.0598 2.00000
7 -19.6067 2.00000
8 -10.8087 2.00000
9 -10.4183 2.00000
10 -10.0103 2.00000
11 -9.6741 2.00000
12 -9.3976 2.00000
13 -9.3061 2.00000
14 -9.2065 2.00000
15 -9.1313 2.00000
16 -9.1167 2.00000
17 -8.9227 2.00000
18 -8.7965 2.00000
19 -8.4842 2.00000
20 -8.2656 2.00000
21 -8.2309 2.00000
22 -7.9138 2.00000
23 -7.6277 2.00000
24 -7.2182 2.00000
25 -7.0981 2.00000
26 -6.9320 2.00000
27 -6.4824 2.00000
28 -6.3373 2.00000
29 -6.1084 2.00000
30 -5.7739 2.00000
31 -5.7430 2.00000
32 -5.7171 2.00000
33 -5.6401 2.00000
34 -5.3994 2.00000
35 -4.9723 2.00000
36 -4.8782 2.00000
37 -4.6931 2.00000
38 -4.5643 2.00000
39 -4.4456 2.00000
40 -4.4378 2.00000
41 -4.3989 2.00000
42 -4.1486 2.00000
43 -3.9509 2.00000
44 -3.7269 2.00000
45 -3.6821 2.00000
46 -3.5463 2.00000
47 -3.4170 2.00000
48 -3.3686 2.00000
49 -3.3040 2.00000
50 -3.0793 2.00000
51 -2.7581 2.00000
52 -2.6776 2.00000
53 -2.6244 2.00000
54 -2.4645 2.00000
55 -2.2717 2.00000
56 -2.0552 2.00000
57 -1.8764 2.00000
58 -1.7486 2.00000
59 -1.6397 2.00000
60 -1.6011 2.00000
61 -1.5445 2.00000
62 -1.2763 2.00000
63 -1.2016 2.00000
64 -1.0880 2.00000
65 -0.9387 2.00000
66 -0.7691 2.00000
67 -0.6843 2.00000
68 -0.6223 2.00000
69 -0.5798 2.00000
70 -0.3670 2.00000
71 -0.2061 2.00000
72 -0.1139 2.00002
73 1.5497 -0.00000
74 1.6260 -0.00000
75 2.1061 -0.00000
76 2.2181 -0.00000
77 2.3301 -0.00000
78 2.4029 -0.00000
79 2.4586 -0.00000
80 2.5173 -0.00000
81 2.6165 -0.00000
82 2.7468 -0.00000
83 2.7974 -0.00000
84 3.0133 -0.00000
85 3.2285 -0.00000
86 3.3388 -0.00000
87 3.4175 -0.00000
88 3.4873 -0.00000
89 3.5699 -0.00000
90 3.8130 -0.00000
91 3.9175 -0.00000
92 3.9663 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.3803 2.00000
2 -20.4190 2.00000
3 -20.4128 2.00000
4 -20.3257 2.00000
5 -20.2495 2.00000
6 -19.7385 2.00000
7 -19.7263 2.00000
8 -10.4823 2.00000
9 -10.2514 2.00000
10 -10.1309 2.00000
11 -9.7765 2.00000
12 -9.7042 2.00000
13 -9.4382 2.00000
14 -9.3383 2.00000
15 -9.1349 2.00000
16 -8.9591 2.00000
17 -8.9176 2.00000
18 -8.8935 2.00000
19 -8.8308 2.00000
20 -8.3355 2.00000
21 -8.3244 2.00000
22 -8.1577 2.00000
23 -7.6541 2.00000
24 -7.1393 2.00000
25 -7.1218 2.00000
26 -6.6139 2.00000
27 -6.3208 2.00000
28 -5.9296 2.00000
29 -5.7143 2.00000
30 -5.6204 2.00000
31 -5.4768 2.00000
32 -5.3450 2.00000
33 -5.3157 2.00000
34 -5.1169 2.00000
35 -4.9168 2.00000
36 -4.7409 2.00000
37 -4.5954 2.00000
38 -4.4980 2.00000
39 -4.3266 2.00000
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42 -4.0394 2.00000
43 -3.9930 2.00000
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45 -3.7852 2.00000
46 -3.6995 2.00000
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49 -3.2866 2.00000
50 -3.1495 2.00000
51 -3.0979 2.00000
52 -3.0131 2.00000
53 -2.8761 2.00000
54 -2.7168 2.00000
55 -2.6710 2.00000
56 -2.5226 2.00000
57 -2.3223 2.00000
58 -2.1426 2.00000
59 -2.0569 2.00000
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61 -1.7271 2.00000
62 -1.4962 2.00000
63 -1.4541 2.00000
64 -1.3741 2.00000
65 -1.2440 2.00000
66 -1.0265 2.00000
67 -0.9480 2.00000
68 -0.8488 2.00000
69 -0.6096 2.00000
70 -0.4902 2.00000
71 -0.3612 2.00000
72 -0.0832 2.00006
73 1.7315 -0.00000
74 2.1005 -0.00000
75 2.4643 -0.00000
76 2.5356 -0.00000
77 2.5787 -0.00000
78 2.7481 -0.00000
79 2.7809 -0.00000
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81 3.0416 -0.00000
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87 3.8063 -0.00000
88 3.9261 -0.00000
89 4.0360 -0.00000
90 4.1193 -0.00000
91 4.1491 -0.00000
92 4.2746 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.050 26.581 0.001 0.001 -0.000 0.002 0.001 -0.000
26.581 37.095 0.001 0.001 -0.000 0.002 0.002 -0.001
0.001 0.001 4.274 -0.000 -0.000 7.969 -0.001 -0.000
0.001 0.001 -0.000 4.274 0.000 -0.001 7.969 0.000
-0.000 -0.000 -0.000 0.000 4.274 -0.000 0.000 7.969
0.002 0.002 7.969 -0.001 -0.000 14.869 -0.001 -0.000
0.001 0.002 -0.001 7.969 0.000 -0.001 14.869 0.000
-0.000 -0.001 -0.000 0.000 7.969 -0.000 0.000 14.869
total augmentation occupancy for first ion, spin component: 1
5.585 -2.094 0.009 0.044 0.010 -0.002 -0.013 -0.004
-2.094 0.898 -0.016 -0.040 -0.005 0.004 0.010 0.002
0.009 -0.016 2.986 0.007 0.001 -0.670 0.000 -0.000
0.044 -0.040 0.007 2.911 -0.005 0.001 -0.654 0.002
0.010 -0.005 0.001 -0.005 2.917 -0.001 0.002 -0.648
-0.002 0.004 -0.670 0.001 -0.001 0.159 -0.001 0.000
-0.013 0.010 0.000 -0.654 0.002 -0.001 0.155 -0.000
-0.004 0.002 -0.000 0.002 -0.648 0.000 -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 54.17790 54.17790 54.17790
Ewald 13344.37750-16095.94139 13336.15378 28.85955 79.20437 -80.59050
Hartree 14795.16145-13574.51477 14682.70554 -6.68780 26.84994 -10.83582
E(xc) -534.01424 -534.97716 -533.01032 0.15725 0.15156 -0.13908
Local -29942.10169 27836.17700-29795.57050 -17.17253 -90.97523 79.52846
n-local 696.38143 693.83120 687.42917 0.62604 0.34930 -4.52253
augment -87.17514 -83.33155 -86.36298 -0.37815 -0.72907 1.10325
Kinetic 1675.69583 1699.96009 1649.90681 -5.26108 -14.53972 15.41476
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.5030345 -4.6186704 -4.5706001 0.1432839 0.3111529 -0.0414707
in kB 3.8134091 -7.0366108 -6.9633751 0.2182951 0.4740460 -0.0631812
external PRESSURE = -3.3955256 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
-----------------------------------------------------------------------------------------------
0.360E+00 0.928E+02 0.325E+01 -.276E+00 -.932E+02 -.350E+01 -.866E-01 0.331E+00 0.243E+00 0.361E-04 -.132E-02 0.501E-04
-.618E+00 0.101E+02 0.769E-01 0.633E+00 -.100E+02 -.193E+00 -.299E-01 -.616E-01 0.110E+00 0.200E-03 -.612E-03 0.844E-04
0.759E+00 0.911E+02 -.357E+01 -.690E+00 -.915E+02 0.370E+01 -.669E-01 0.376E+00 -.116E+00 0.100E-03 -.105E-02 0.170E-03
0.704E+00 0.761E+01 0.192E+01 -.595E+00 -.768E+01 -.146E+01 -.112E+00 0.633E-01 -.461E+00 0.299E-03 -.802E-03 0.357E-04
0.213E+02 -.318E+03 0.349E+02 -.203E+02 0.319E+03 -.330E+02 -.984E+00 -.174E+01 -.196E+01 -.559E-03 0.809E-03 0.345E-03
-.147E+02 -.322E+03 -.404E+02 0.135E+02 0.324E+03 0.383E+02 0.120E+01 -.221E+01 0.220E+01 0.302E-03 0.137E-02 -.498E-03
-.287E+01 -.168E+03 -.918E+01 0.317E+01 0.168E+03 0.818E+01 -.301E+00 0.274E+00 0.998E+00 -.718E-03 0.846E-03 0.164E-03
-.391E+01 -.183E+03 0.136E+02 0.362E+01 0.183E+03 -.117E+02 0.298E+00 0.376E+00 -.198E+01 0.792E-03 0.640E-03 0.179E-03
-.213E+01 -.760E+02 -.120E+01 0.200E+01 0.767E+02 0.885E+00 0.126E+00 -.649E+00 0.308E+00 -.324E-05 -.134E-03 -.156E-04
0.273E+01 0.190E+03 0.504E+02 -.270E+01 -.188E+03 -.521E+02 -.291E-01 -.144E+01 0.164E+01 -.251E-03 -.218E-02 0.468E-03
0.172E+00 -.844E+02 -.250E+01 -.425E+00 0.840E+02 0.202E+01 0.242E+00 0.395E+00 0.475E+00 0.162E-03 -.158E-03 0.126E-03
0.272E+01 0.187E+03 -.505E+02 -.274E+01 -.186E+03 0.522E+02 0.188E-01 -.128E+01 -.172E+01 -.189E-03 -.147E-02 0.220E-04
0.200E+00 0.934E+02 0.264E+01 -.218E+00 -.936E+02 -.293E+01 0.195E-01 0.278E+00 0.282E+00 0.223E-03 -.923E-03 -.126E-03
0.682E+00 0.129E+02 -.105E+01 -.655E+00 -.127E+02 0.660E+00 -.330E-01 -.144E+00 0.391E+00 0.303E-03 -.746E-03 0.108E-03
-.247E+00 0.931E+02 -.297E+01 0.217E+00 -.934E+02 0.325E+01 0.276E-01 0.314E+00 -.273E+00 0.116E-03 -.130E-02 0.583E-04
-.924E+00 0.115E+02 0.401E+00 0.729E+00 -.113E+02 -.253E+00 0.189E+00 -.172E+00 -.150E+00 0.232E-03 -.521E-03 -.793E-04
-.365E+02 -.251E+03 0.132E+02 0.398E+02 0.249E+03 -.130E+02 -.334E+01 0.172E+01 -.112E+00 -.147E-02 0.204E-02 0.416E-03
0.131E+02 -.120E+03 0.502E+02 -.132E+02 0.119E+03 -.509E+02 0.576E-01 0.114E+01 0.604E+00 0.263E-03 0.146E-02 0.143E-03
-.110E+01 -.167E+03 0.673E+01 0.116E+01 0.168E+03 -.600E+01 -.581E-01 -.417E+00 -.737E+00 0.580E-03 0.998E-03 -.241E-04
0.265E+01 -.712E+02 -.101E+01 -.254E+01 0.717E+02 0.800E+00 -.103E+00 -.488E+00 0.213E+00 0.574E-03 0.996E-04 -.205E-03
0.201E+01 0.189E+03 0.503E+02 -.204E+01 -.187E+03 -.519E+02 0.328E-01 -.143E+01 0.158E+01 0.192E-03 -.202E-02 0.490E-03
0.139E+00 -.753E+02 -.156E+01 0.168E+00 0.752E+02 0.135E+01 -.319E+00 0.113E+00 0.219E+00 0.279E-03 0.388E-04 -.133E-03
0.229E+01 0.189E+03 -.503E+02 -.225E+01 -.188E+03 0.519E+02 -.376E-01 -.139E+01 -.161E+01 -.534E-05 -.235E-02 -.575E-03
-.395E+02 -.426E+03 0.376E+01 0.709E+02 0.443E+03 -.114E+02 -.314E+02 -.177E+02 0.763E+01 0.146E-01 0.999E-02 -.917E-02
0.167E+02 -.629E+03 0.109E+02 -.237E+02 0.650E+03 -.417E+02 0.704E+01 -.209E+02 0.308E+02 -.156E-03 -.742E-02 0.168E-01
-.256E+02 0.616E+03 0.505E+02 0.491E+02 -.637E+03 -.570E+02 -.235E+02 0.210E+02 0.655E+01 -.533E-02 -.336E-02 0.306E-02
-.255E+02 0.611E+03 -.506E+02 0.490E+02 -.632E+03 0.570E+02 -.235E+02 0.206E+02 -.634E+01 -.457E-02 0.138E-02 -.266E-02
-.259E+02 0.617E+03 0.513E+02 0.492E+02 -.638E+03 -.581E+02 -.232E+02 0.214E+02 0.678E+01 0.544E-03 0.240E-02 -.497E-03
-.258E+02 0.616E+03 -.505E+02 0.493E+02 -.637E+03 0.571E+02 -.234E+02 0.210E+02 -.663E+01 -.444E-02 -.907E-03 -.191E-02
-.195E+02 -.651E+03 0.767E+02 0.167E+02 0.664E+03 -.117E+03 0.284E+01 -.122E+02 0.399E+02 -.140E-01 0.343E-02 -.116E-01
0.695E+02 -.228E+03 -.339E+02 -.714E+02 0.225E+03 0.356E+02 0.197E+01 0.289E+01 -.177E+01 -.122E-02 -.417E-03 -.155E-04
0.413E+02 0.107E+03 -.311E+02 -.465E+02 -.108E+03 0.358E+02 0.526E+01 0.733E+00 -.468E+01 0.112E-03 -.374E-03 -.280E-03
0.413E+02 0.106E+03 0.306E+02 -.465E+02 -.107E+03 -.353E+02 0.526E+01 0.763E+00 0.466E+01 -.155E-03 -.166E-03 0.705E-04
0.409E+02 0.106E+03 -.315E+02 -.462E+02 -.106E+03 0.362E+02 0.525E+01 0.641E+00 -.473E+01 0.330E-03 -.103E-03 -.377E-03
0.413E+02 0.107E+03 0.312E+02 -.466E+02 -.107E+03 -.359E+02 0.526E+01 0.722E+00 0.470E+01 0.403E-03 -.198E-03 0.458E-03
0.228E+02 -.106E+03 -.781E+02 -.252E+02 0.107E+03 0.858E+02 0.236E+01 -.647E+00 -.776E+01 0.308E-03 -.320E-03 -.722E-03
-.597E+02 -.129E+03 -.481E+02 0.657E+02 0.131E+03 0.531E+02 -.605E+01 -.248E+01 -.503E+01 0.414E-03 0.672E-03 0.609E-03
0.544E+02 -.767E+02 -.537E+02 -.602E+02 0.782E+02 0.591E+02 0.578E+01 -.152E+01 -.539E+01 0.296E-03 0.780E-03 0.105E-03
-----------------------------------------------------------------------------------------------
0.934E+02 -.281E+02 -.589E+02 -.142E-13 0.171E-12 0.711E-13 -.934E+02 0.282E+02 0.588E+02 -.114E-01 -.190E-02 -.494E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.31394 6.25309 1.97067 -0.001060 0.001552 -0.004446
1.31970 8.20284 0.64053 -0.013622 0.000377 -0.005991
3.22196 6.27419 3.37152 0.003756 -0.005082 0.007756
3.23475 8.23320 4.69516 -0.001528 -0.006050 0.006677
1.23630 14.18294 1.56208 -0.004915 -0.009316 -0.025281
2.31383 14.25756 4.06623 -0.003910 0.011201 0.020032
1.30700 11.99165 0.68558 -0.002682 -0.002564 0.001096
3.18228 12.13434 4.71686 0.015441 -0.006723 0.007602
1.30698 10.09677 2.04284 0.003314 0.009105 -0.003511
1.33909 4.26499 0.65756 -0.002555 0.007949 -0.014099
3.24582 10.18714 3.35394 -0.008916 -0.007035 -0.004997
3.25462 4.28588 4.69663 -0.002207 -0.004917 0.002898
5.14143 6.24668 1.98939 0.002893 -0.003037 -0.004312
5.13683 8.17960 0.64719 -0.004096 0.008380 0.002311
7.06460 6.25162 3.36902 -0.000775 -0.003783 0.007161
7.05178 8.19097 4.71194 -0.004394 -0.000805 -0.001190
0.02256 14.03390 3.54384 -0.016658 0.014920 0.007659
5.16583 12.09012 0.58490 -0.001637 -0.026419 -0.013136
7.10010 12.04741 4.66844 0.002739 0.012647 -0.005850
5.13641 10.13879 1.94829 0.006832 0.004492 -0.000469
5.17143 4.27095 0.65875 0.007078 -0.015266 0.003775
7.03099 10.10780 3.34484 -0.010051 0.002029 0.003828
7.08776 4.26604 4.69185 0.003251 0.007460 0.012212
5.35821 13.42984 1.58617 0.050907 0.022427 -0.016022
6.66585 15.32601 3.88901 -0.006738 -0.004012 0.011470
1.41732 2.95851 1.73002 -0.022912 -0.011240 0.027166
3.33588 2.98588 3.61548 -0.017169 0.004910 -0.006193
5.24517 2.95876 1.72621 0.028910 0.013584 -0.033505
7.16183 2.95694 3.62227 -0.012402 -0.009753 -0.018129
3.71446 16.01409 1.83357 -0.006198 -0.011223 0.019606
2.80100 15.17117 2.35621 0.031711 0.018044 -0.001421
0.65778 2.88539 2.38550 0.022479 -0.001246 -0.017806
2.57436 2.90811 2.96296 0.013605 -0.003017 0.008038
4.49045 2.89900 2.38686 -0.022912 -0.009558 0.016961
6.40353 2.88557 2.96605 0.011922 -0.001108 0.005537
6.39662 15.38019 4.82657 0.006367 0.007017 -0.031182
4.41852 16.29565 2.45061 0.007485 -0.010569 0.009646
4.64173 13.59194 2.23008 -0.051355 0.006630 0.026107
-----------------------------------------------------------------------------------
total drift: -0.045651 0.021150 -0.021091
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -208.0313906755 eV
energy without entropy= -208.0334205666 energy(sigma->0) = -208.03206731
d Force = 0.2150861E-03[-0.610E-05, 0.436E-03] d Energy = 0.2406106E-03-0.255E-04
d Force = 0.3056850E+01[ 0.306E+01, 0.306E+01] d Ewald = 0.3056848E+01 0.133E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 135( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1344977E-03 (-0.6410781E-02)
number of electron 143.9999854 magnetization
augmentation part -0.5730316 magnetization
free energy = -0.208031525051E+03 energy without entropy= -0.208033556606E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 135( 2) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.1910027E-03 (-0.2210627E-03)
number of electron 143.9999854 magnetization
augmentation part -0.5725470 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9065
0.9065
free energy = -0.208031716054E+03 energy without entropy= -0.208033747155E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 135( 3) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) : 0.7693192E-05 (-0.4336168E-05)
number of electron 143.9999854 magnetization
augmentation part -0.5725470 magnetization
free energy = -0.208031708361E+03 energy without entropy= -0.208033739376E+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 -88.6229 2 -88.6547 3 -88.6334 4 -88.6664 5 -88.4037
6 -88.3917 7 -88.5452 8 -88.6023 9 -88.5368 10 -89.0159
11 -88.6803 12 -89.0200 13 -88.6122 14 -88.6194 15 -88.6262
16 -88.6364 17 -89.1060 18 -89.1141 19 -88.4984 20 -88.5686
21 -89.0162 22 -88.6139 23 -89.0246 24 -76.0368 25 -76.0056
26 -75.8712 27 -75.8703 28 -75.8505 29 -75.8701 30 -76.9046
31 -32.9027 32 -39.2045 33 -39.1916 34 -39.1749 35 -39.2043
36 -40.1053 37 -40.5865 38 -40.1318
E-fermi : 0.5570 XC(G=0): -5.5935 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3901 2.00000
2 -20.5988 2.00000
3 -20.3332 2.00000
4 -20.2458 2.00000
5 -20.0682 2.00000
6 -20.0616 2.00000
7 -19.5647 2.00000
8 -11.2626 2.00000
9 -10.7910 2.00000
10 -10.2863 2.00000
11 -9.7094 2.00000
12 -9.3643 2.00000
13 -9.2418 2.00000
14 -9.1955 2.00000
15 -8.9860 2.00000
16 -8.8354 2.00000
17 -8.7087 2.00000
18 -8.4815 2.00000
19 -8.1794 2.00000
20 -8.0294 2.00000
21 -8.0218 2.00000
22 -7.8263 2.00000
23 -7.5278 2.00000
24 -7.1826 2.00000
25 -7.0342 2.00000
26 -6.7621 2.00000
27 -6.4908 2.00000
28 -6.2896 2.00000
29 -6.2519 2.00000
30 -5.8990 2.00000
31 -5.6573 2.00000
32 -5.6220 2.00000
33 -5.3397 2.00000
34 -5.2455 2.00000
35 -5.0726 2.00000
36 -4.6607 2.00000
37 -4.6341 2.00000
38 -4.4701 2.00000
39 -4.4214 2.00000
40 -4.0356 2.00000
41 -3.8995 2.00000
42 -3.8940 2.00000
43 -3.8504 2.00000
44 -3.7419 2.00000
45 -3.6341 2.00000
46 -3.5649 2.00000
47 -3.4870 2.00000
48 -3.4671 2.00000
49 -3.3790 2.00000
50 -3.1843 2.00000
51 -2.9750 2.00000
52 -2.9627 2.00000
53 -2.8584 2.00000
54 -2.6189 2.00000
55 -2.4638 2.00000
56 -2.4288 2.00000
57 -2.2126 2.00000
58 -2.1111 2.00000
59 -2.0506 2.00000
60 -1.8937 2.00000
61 -1.6452 2.00000
62 -1.5373 2.00000
63 -1.4571 2.00000
64 -1.3997 2.00000
65 -1.2061 2.00000
66 -1.1269 2.00000
67 -0.8445 2.00000
68 -0.5447 2.00000
69 -0.4567 2.00000
70 -0.2810 2.00000
71 0.0308 2.00127
72 0.3892 1.99856
73 1.4008 -0.00000
74 1.4776 -0.00000
75 1.6308 -0.00000
76 1.6543 -0.00000
77 1.8238 -0.00000
78 1.8711 -0.00000
79 1.9942 -0.00000
80 2.0879 -0.00000
81 2.2139 -0.00000
82 2.4441 -0.00000
83 2.6844 -0.00000
84 2.8560 -0.00000
85 3.0206 -0.00000
86 3.2305 -0.00000
87 3.2966 -0.00000
88 3.3672 -0.00000
89 3.3839 -0.00000
90 3.4448 -0.00000
91 3.6117 -0.00000
92 3.6771 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.3899 2.00000
2 -20.4451 2.00000
3 -20.4357 2.00000
4 -20.3329 2.00000
5 -20.2458 2.00000
6 -19.7120 2.00000
7 -19.6993 2.00000
8 -10.8932 2.00000
9 -10.6758 2.00000
10 -10.4980 2.00000
11 -10.0533 2.00000
12 -9.8950 2.00000
13 -9.4799 2.00000
14 -9.3518 2.00000
15 -9.0256 2.00000
16 -8.6622 2.00000
17 -8.4215 2.00000
18 -8.2662 2.00000
19 -8.2427 2.00000
20 -8.0596 2.00000
21 -7.7884 2.00000
22 -7.4185 2.00000
23 -7.3555 2.00000
24 -7.2189 2.00000
25 -7.0875 2.00000
26 -6.7022 2.00000
27 -6.3937 2.00000
28 -6.3894 2.00000
29 -6.3516 2.00000
30 -6.0063 2.00000
31 -5.7982 2.00000
32 -5.5159 2.00000
33 -5.2740 2.00000
34 -5.0681 2.00000
35 -4.7102 2.00000
36 -4.6122 2.00000
37 -4.2767 2.00000
38 -4.2704 2.00000
39 -4.2052 2.00000
40 -4.0821 2.00000
41 -4.0443 2.00000
42 -3.8635 2.00000
43 -3.7935 2.00000
44 -3.7530 2.00000
45 -3.6655 2.00000
46 -3.6392 2.00000
47 -3.5390 2.00000
48 -3.4691 2.00000
49 -3.2565 2.00000
50 -3.2390 2.00000
51 -2.9766 2.00000
52 -2.8519 2.00000
53 -2.7688 2.00000
54 -2.7173 2.00000
55 -2.6008 2.00000
56 -2.5737 2.00000
57 -2.3546 2.00000
58 -2.2029 2.00000
59 -2.0299 2.00000
60 -2.0288 2.00000
61 -2.0065 2.00000
62 -1.8965 2.00000
63 -1.7474 2.00000
64 -1.5616 2.00000
65 -1.3961 2.00000
66 -1.2080 2.00000
67 -1.1829 2.00000
68 -1.1071 2.00000
69 -1.0615 2.00000
70 -0.7089 2.00000
71 -0.4850 2.00000
72 -0.3812 2.00000
73 1.4326 -0.00000
74 1.5191 -0.00000
75 1.7033 -0.00000
76 1.8320 -0.00000
77 2.1191 -0.00000
78 2.2747 -0.00000
79 2.4147 -0.00000
80 2.8164 -0.00000
81 2.9499 -0.00000
82 3.0292 -0.00000
83 3.2554 -0.00000
84 3.3414 -0.00000
85 3.4764 -0.00000
86 3.5218 -0.00000
87 3.6800 -0.00000
88 3.6869 -0.00000
89 3.8561 -0.00000
90 3.8745 -0.00000
91 3.9666 -0.00000
92 4.2694 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.3897 2.00000
2 -20.5677 2.00000
3 -20.3217 2.00000
4 -20.2554 2.00000
5 -20.0663 2.00000
6 -20.0597 2.00000
7 -19.6075 2.00000
8 -10.8072 2.00000
9 -10.4170 2.00000
10 -10.0102 2.00000
11 -9.6746 2.00000
12 -9.3985 2.00000
13 -9.3066 2.00000
14 -9.2065 2.00000
15 -9.1310 2.00000
16 -9.1169 2.00000
17 -8.9226 2.00000
18 -8.7957 2.00000
19 -8.4831 2.00000
20 -8.2658 2.00000
21 -8.2314 2.00000
22 -7.9142 2.00000
23 -7.6262 2.00000
24 -7.2182 2.00000
25 -7.0973 2.00000
26 -6.9308 2.00000
27 -6.4818 2.00000
28 -6.3363 2.00000
29 -6.1065 2.00000
30 -5.7740 2.00000
31 -5.7429 2.00000
32 -5.7172 2.00000
33 -5.6407 2.00000
34 -5.3992 2.00000
35 -4.9719 2.00000
36 -4.8803 2.00000
37 -4.6936 2.00000
38 -4.5682 2.00000
39 -4.4451 2.00000
40 -4.4378 2.00000
41 -4.3999 2.00000
42 -4.1486 2.00000
43 -3.9514 2.00000
44 -3.7268 2.00000
45 -3.6818 2.00000
46 -3.5468 2.00000
47 -3.4172 2.00000
48 -3.3679 2.00000
49 -3.3044 2.00000
50 -3.0785 2.00000
51 -2.7573 2.00000
52 -2.6768 2.00000
53 -2.6233 2.00000
54 -2.4635 2.00000
55 -2.2703 2.00000
56 -2.0546 2.00000
57 -1.8758 2.00000
58 -1.7475 2.00000
59 -1.6387 2.00000
60 -1.6006 2.00000
61 -1.5433 2.00000
62 -1.2756 2.00000
63 -1.2010 2.00000
64 -1.0867 2.00000
65 -0.9375 2.00000
66 -0.7680 2.00000
67 -0.6835 2.00000
68 -0.6212 2.00000
69 -0.5784 2.00000
70 -0.3662 2.00000
71 -0.2062 2.00000
72 -0.1121 2.00002
73 1.5506 -0.00000
74 1.6267 -0.00000
75 2.1072 -0.00000
76 2.2189 -0.00000
77 2.3306 -0.00000
78 2.4037 -0.00000
79 2.4593 -0.00000
80 2.5182 -0.00000
81 2.6173 -0.00000
82 2.7473 -0.00000
83 2.7981 -0.00000
84 3.0145 -0.00000
85 3.2290 -0.00000
86 3.3394 -0.00000
87 3.4178 -0.00000
88 3.4876 -0.00000
89 3.5708 -0.00000
90 3.8138 -0.00000
91 3.9186 -0.00000
92 3.9677 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.3894 2.00000
2 -20.4213 2.00000
3 -20.4117 2.00000
4 -20.3213 2.00000
5 -20.2552 2.00000
6 -19.7394 2.00000
7 -19.7270 2.00000
8 -10.4805 2.00000
9 -10.2504 2.00000
10 -10.1298 2.00000
11 -9.7755 2.00000
12 -9.7059 2.00000
13 -9.4407 2.00000
14 -9.3371 2.00000
15 -9.1360 2.00000
16 -8.9583 2.00000
17 -8.9163 2.00000
18 -8.8926 2.00000
19 -8.8304 2.00000
20 -8.3353 2.00000
21 -8.3252 2.00000
22 -8.1593 2.00000
23 -7.6527 2.00000
24 -7.1393 2.00000
25 -7.1213 2.00000
26 -6.6132 2.00000
27 -6.3201 2.00000
28 -5.9279 2.00000
29 -5.7138 2.00000
30 -5.6201 2.00000
31 -5.4771 2.00000
32 -5.3448 2.00000
33 -5.3150 2.00000
34 -5.1176 2.00000
35 -4.9167 2.00000
36 -4.7416 2.00000
37 -4.6004 2.00000
38 -4.4986 2.00000
39 -4.3264 2.00000
40 -4.2573 2.00000
41 -4.0580 2.00000
42 -4.0400 2.00000
43 -3.9930 2.00000
44 -3.9594 2.00000
45 -3.7852 2.00000
46 -3.6988 2.00000
47 -3.4431 2.00000
48 -3.3167 2.00000
49 -3.2860 2.00000
50 -3.1485 2.00000
51 -3.0973 2.00000
52 -3.0125 2.00000
53 -2.8751 2.00000
54 -2.7163 2.00000
55 -2.6705 2.00000
56 -2.5219 2.00000
57 -2.3209 2.00000
58 -2.1415 2.00000
59 -2.0558 2.00000
60 -1.9243 2.00000
61 -1.7263 2.00000
62 -1.4957 2.00000
63 -1.4531 2.00000
64 -1.3731 2.00000
65 -1.2435 2.00000
66 -1.0257 2.00000
67 -0.9471 2.00000
68 -0.8481 2.00000
69 -0.6089 2.00000
70 -0.4890 2.00000
71 -0.3602 2.00000
72 -0.0815 2.00006
73 1.7323 -0.00000
74 2.1019 -0.00000
75 2.4652 -0.00000
76 2.5366 -0.00000
77 2.5797 -0.00000
78 2.7490 -0.00000
79 2.7813 -0.00000
80 2.9177 -0.00000
81 3.0419 -0.00000
82 3.1207 -0.00000
83 3.3151 -0.00000
84 3.4722 -0.00000
85 3.5525 -0.00000
86 3.6285 -0.00000
87 3.8074 -0.00000
88 3.9265 -0.00000
89 4.0369 -0.00000
90 4.1201 -0.00000
91 4.1498 -0.00000
92 4.2751 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.049 26.581 0.001 0.001 -0.000 0.002 0.001 -0.000
26.581 37.095 0.001 0.001 -0.000 0.002 0.002 -0.001
0.001 0.001 4.274 -0.000 -0.000 7.969 -0.001 -0.000
0.001 0.001 -0.000 4.274 0.000 -0.001 7.969 0.000
-0.000 -0.000 -0.000 0.000 4.274 -0.000 0.000 7.969
0.002 0.002 7.969 -0.001 -0.000 14.869 -0.001 -0.000
0.001 0.002 -0.001 7.969 0.000 -0.001 14.869 0.000
-0.000 -0.001 -0.000 0.000 7.969 -0.000 0.000 14.869
total augmentation occupancy for first ion, spin component: 1
5.582 -2.093 0.008 0.043 0.010 -0.002 -0.013 -0.004
-2.093 0.898 -0.016 -0.040 -0.005 0.004 0.009 0.002
0.008 -0.016 2.985 0.007 0.001 -0.670 0.000 -0.000
0.043 -0.040 0.007 2.910 -0.004 0.001 -0.654 0.001
0.010 -0.005 0.001 -0.004 2.915 -0.000 0.002 -0.648
-0.002 0.004 -0.670 0.001 -0.000 0.159 -0.001 0.000
-0.013 0.009 0.000 -0.654 0.002 -0.001 0.155 -0.000
-0.004 0.002 -0.000 0.001 -0.648 0.000 -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 54.17790 54.17790 54.17790
Ewald 13342.21091-16093.27190 13333.28794 28.61330 79.45204 -80.45194
Hartree 14792.91425-13572.01724 14680.18969 -6.80310 26.99139 -10.65840
E(xc) -534.00939 -534.97238 -533.00667 0.15709 0.15207 -0.13778
Local -29937.61180 27831.05230-29790.18475 -16.81753 -91.34473 79.22616
n-local 696.34621 693.78641 687.37012 0.60921 0.35424 -4.54360
augment -87.17249 -83.32719 -86.35494 -0.37554 -0.73111 1.10251
Kinetic 1675.67849 1699.94517 1649.97840 -5.22660 -14.57712 15.40241
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.5340601 -4.6269356 -4.5423222 0.1568255 0.2967884 -0.0606355
in kB 3.8606770 -7.0492030 -6.9202932 0.2389259 0.4521614 -0.0923791
external PRESSURE = -3.3696064 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
-----------------------------------------------------------------------------------------------
0.354E+00 0.928E+02 0.323E+01 -.271E+00 -.931E+02 -.348E+01 -.861E-01 0.334E+00 0.248E+00 0.490E-03 0.209E-02 0.760E-03
-.633E+00 0.101E+02 0.683E-01 0.645E+00 -.100E+02 -.186E+00 -.247E-01 -.621E-01 0.111E+00 0.110E-02 0.369E-03 0.411E-03
0.792E+00 0.911E+02 -.358E+01 -.717E+00 -.915E+02 0.370E+01 -.741E-01 0.383E+00 -.113E+00 -.753E-03 0.221E-02 0.348E-03
0.735E+00 0.760E+01 0.195E+01 -.624E+00 -.767E+01 -.148E+01 -.117E+00 0.624E-01 -.467E+00 -.317E-03 0.126E-03 -.566E-03
0.212E+02 -.318E+03 0.349E+02 -.202E+02 0.319E+03 -.330E+02 -.960E+00 -.173E+01 -.194E+01 0.216E-02 -.246E-03 0.154E-02
-.147E+02 -.322E+03 -.404E+02 0.135E+02 0.324E+03 0.382E+02 0.119E+01 -.220E+01 0.218E+01 -.292E-04 -.795E-03 -.221E-02
-.285E+01 -.168E+03 -.917E+01 0.315E+01 0.168E+03 0.818E+01 -.316E+00 0.285E+00 0.993E+00 -.140E-02 0.148E-03 -.493E-03
-.395E+01 -.183E+03 0.137E+02 0.366E+01 0.183E+03 -.117E+02 0.314E+00 0.375E+00 -.199E+01 0.277E-03 -.855E-03 -.444E-03
-.212E+01 -.760E+02 -.122E+01 0.200E+01 0.766E+02 0.909E+00 0.120E+00 -.660E+00 0.318E+00 0.449E-04 -.135E-02 0.707E-03
0.270E+01 0.190E+03 0.504E+02 -.268E+01 -.188E+03 -.520E+02 -.255E-01 -.146E+01 0.166E+01 0.955E-03 0.167E-02 0.175E-03
0.189E+00 -.844E+02 -.252E+01 -.442E+00 0.840E+02 0.203E+01 0.241E+00 0.392E+00 0.478E+00 -.309E-03 -.103E-02 0.822E-03
0.272E+01 0.187E+03 -.505E+02 -.274E+01 -.186E+03 0.522E+02 0.186E-01 -.129E+01 -.172E+01 0.260E-03 0.174E-02 0.503E-03
0.194E+00 0.933E+02 0.266E+01 -.214E+00 -.936E+02 -.294E+01 0.234E-01 0.289E+00 0.275E+00 0.282E-03 0.201E-02 -.640E-03
0.702E+00 0.129E+02 -.108E+01 -.674E+00 -.127E+02 0.684E+00 -.348E-01 -.153E+00 0.398E+00 0.135E-03 -.433E-03 0.503E-03
-.275E+00 0.931E+02 -.296E+01 0.241E+00 -.934E+02 0.324E+01 0.333E-01 0.313E+00 -.274E+00 0.987E-03 0.192E-02 -.222E-03
-.945E+00 0.115E+02 0.424E+00 0.748E+00 -.113E+02 -.272E+00 0.193E+00 -.169E+00 -.157E+00 0.140E-02 0.363E-03 -.732E-03
-.365E+02 -.251E+03 0.131E+02 0.398E+02 0.249E+03 -.130E+02 -.335E+01 0.171E+01 -.109E+00 0.262E-02 -.446E-02 0.170E-02
0.131E+02 -.120E+03 0.502E+02 -.132E+02 0.119E+03 -.508E+02 0.362E-01 0.114E+01 0.616E+00 -.823E-03 0.857E-03 0.592E-03
-.117E+01 -.167E+03 0.675E+01 0.122E+01 0.168E+03 -.601E+01 -.346E-01 -.398E+00 -.745E+00 0.319E-02 0.622E-03 -.371E-03
0.266E+01 -.712E+02 -.102E+01 -.256E+01 0.717E+02 0.807E+00 -.101E+00 -.483E+00 0.213E+00 0.371E-03 -.578E-03 -.626E-04
0.205E+01 0.189E+03 0.504E+02 -.208E+01 -.187E+03 -.520E+02 0.304E-01 -.141E+01 0.156E+01 -.153E-02 0.266E-02 -.297E-03
0.106E+00 -.752E+02 -.155E+01 0.195E+00 0.751E+02 0.134E+01 -.311E+00 0.107E+00 0.214E+00 0.204E-02 -.737E-03 -.306E-03
0.230E+01 0.189E+03 -.502E+02 -.226E+01 -.188E+03 0.518E+02 -.398E-01 -.140E+01 -.162E+01 -.628E-03 0.215E-02 -.883E-04
-.394E+02 -.425E+03 0.371E+01 0.709E+02 0.443E+03 -.113E+02 -.314E+02 -.177E+02 0.756E+01 -.106E-01 0.232E-02 -.601E-02
0.165E+02 -.629E+03 0.109E+02 -.236E+02 0.650E+03 -.418E+02 0.703E+01 -.209E+02 0.309E+02 0.473E-02 -.215E-01 0.417E-01
-.257E+02 0.616E+03 0.506E+02 0.492E+02 -.637E+03 -.572E+02 -.235E+02 0.209E+02 0.658E+01 0.830E-02 0.875E-02 -.142E-01
-.256E+02 0.611E+03 -.506E+02 0.491E+02 -.632E+03 0.570E+02 -.235E+02 0.206E+02 -.637E+01 0.275E-02 0.640E-02 -.237E-02
-.258E+02 0.617E+03 0.511E+02 0.491E+02 -.638E+03 -.579E+02 -.232E+02 0.214E+02 0.676E+01 -.275E-01 0.123E-02 0.276E-01
-.258E+02 0.616E+03 -.506E+02 0.493E+02 -.637E+03 0.572E+02 -.235E+02 0.210E+02 -.664E+01 -.680E-02 0.148E-01 0.938E-02
-.195E+02 -.651E+03 0.768E+02 0.168E+02 0.664E+03 -.117E+03 0.281E+01 -.122E+02 0.399E+02 -.357E-01 0.238E-01 -.554E-01
0.697E+02 -.228E+03 -.340E+02 -.717E+02 0.225E+03 0.358E+02 0.196E+01 0.288E+01 -.177E+01 -.226E-02 0.340E-03 -.500E-02
0.414E+02 0.107E+03 -.312E+02 -.466E+02 -.108E+03 0.359E+02 0.528E+01 0.735E+00 -.470E+01 -.570E-03 0.261E-03 0.264E-03
0.413E+02 0.106E+03 0.307E+02 -.466E+02 -.107E+03 -.354E+02 0.527E+01 0.767E+00 0.467E+01 -.144E-03 0.289E-03 -.465E-03
0.409E+02 0.106E+03 -.314E+02 -.461E+02 -.106E+03 0.361E+02 0.523E+01 0.642E+00 -.472E+01 0.436E-03 0.356E-03 -.564E-03
0.414E+02 0.107E+03 0.313E+02 -.467E+02 -.107E+03 -.360E+02 0.527E+01 0.723E+00 0.471E+01 -.157E-02 0.582E-03 0.568E-04
0.228E+02 -.106E+03 -.782E+02 -.252E+02 0.107E+03 0.860E+02 0.236E+01 -.653E+00 -.777E+01 -.548E-03 -.978E-03 0.433E-02
-.597E+02 -.129E+03 -.480E+02 0.657E+02 0.131E+03 0.531E+02 -.605E+01 -.248E+01 -.503E+01 -.130E-02 0.190E-02 -.154E-02
0.544E+02 -.767E+02 -.535E+02 -.602E+02 0.783E+02 0.588E+02 0.577E+01 -.152E+01 -.537E+01 0.647E-03 0.623E-04 -.122E-02
-----------------------------------------------------------------------------------------------
0.935E+02 -.282E+02 -.588E+02 0.142E-13 -.213E-12 0.355E-13 -.935E+02 0.282E+02 0.588E+02 -.596E-01 0.471E-01 -.176E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.31383 6.25272 1.97028 -0.001836 0.006183 -0.001197
1.31896 8.20290 0.64044 -0.010482 -0.001426 -0.005454
3.22203 6.27372 3.37145 0.000055 -0.001706 0.008498
3.23436 8.23305 4.69519 -0.004894 -0.004874 0.003537
1.23682 14.18367 1.56214 0.001976 -0.005404 -0.022588
2.31288 14.25815 4.06755 -0.004252 0.014288 0.013434
1.30717 11.99181 0.68591 -0.010518 0.003285 -0.001446
3.18161 12.13467 4.71690 0.025834 -0.006797 0.008245
1.30639 10.09717 2.04241 0.001541 0.002925 0.005261
1.33917 4.26484 0.65713 -0.001589 -0.000374 -0.005278
3.24533 10.18729 3.35379 -0.010550 -0.008234 -0.004322
3.25472 4.28563 4.69656 -0.001316 -0.008190 0.001359
5.14116 6.24604 1.98946 0.004575 0.003340 -0.007735
5.13625 8.17956 0.64713 -0.005640 0.002617 0.006486
7.06430 6.25156 3.36903 0.001324 -0.006800 0.006642
7.05089 8.19063 4.71215 -0.000803 0.002076 -0.004341
0.02163 14.03429 3.54324 -0.009922 0.009953 0.005848
5.16643 12.08985 0.58474 -0.017990 -0.021205 -0.006597
7.09963 12.04720 4.66854 0.014344 0.021793 -0.007576
5.13601 10.13842 1.94831 0.007967 0.009353 0.000693
5.17147 4.27060 0.65866 0.007611 -0.011041 -0.001049
7.03042 10.10788 3.34529 -0.007488 -0.002808 -0.002343
7.08796 4.26587 4.69193 -0.001016 0.002693 0.004169
5.35839 13.42972 1.58640 0.035150 0.022608 -0.003719
6.66554 15.32703 3.88758 -0.002285 -0.001557 -0.019923
1.41735 2.95831 1.73023 0.002668 -0.001455 -0.002169
3.33593 2.98562 3.61556 -0.003165 0.002133 -0.000963
5.24581 2.95857 1.72554 0.004406 0.002408 -0.008527
7.16211 2.95650 3.62210 -0.002347 -0.002967 -0.000379
3.71591 16.01360 1.83524 0.024916 0.009841 0.016798
2.80238 15.17220 2.35762 -0.003745 -0.013669 0.014929
0.65854 2.88526 2.38509 -0.001107 -0.003469 0.000775
2.57501 2.90741 2.96304 0.002227 -0.002635 0.001199
4.49073 2.89843 2.38694 -0.003388 -0.007598 -0.000127
6.40416 2.88516 2.96619 0.002399 -0.001831 -0.002312
6.39693 15.38181 4.82467 -0.002405 0.009810 -0.006137
4.42021 16.29522 2.45216 0.004551 -0.011228 0.005932
4.64030 13.59315 2.22902 -0.034808 -0.000037 0.010375
-----------------------------------------------------------------------------------
total drift: -0.025409 0.025125 -0.026432
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -208.0317083608 eV
energy without entropy= -208.0337393763 energy(sigma->0) = -208.03238537
d Force = 0.3048826E-03[ 0.207E-03, 0.402E-03] d Energy = 0.3176853E-03-0.128E-04
d Force = 0.2362955E+01[ 0.236E+01, 0.236E+01] d Ewald = 0.2362955E+01 0.157E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000318 1 .order -0.000305 -0.000402 -0.000207
(g-gl).g = 0.118E-02 g.g = 0.106E-02 gl.gl = 0.129E-02
g(Force) = 0.106E-02 g(Stress)= 0.000E+00 ortho =-0.122E-04
gamma = 0.91556
trial = 0.38438
opt step = 0.79295 (harmonic = 0.79295) maximal distance =0.00348789
next E = -208.031806 (d E = -0.00042)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 136( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1259516E-03 (-0.7107130E-02)
number of electron 143.9999853 magnetization
augmentation part -0.5726585 magnetization
free energy = -0.208031590102E+03 energy without entropy= -0.208033623017E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 136( 2) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.1934844E-03 (-0.2274284E-03)
number of electron 143.9999853 magnetization
augmentation part -0.5723640 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9583
0.9583
free energy = -0.208031783587E+03 energy without entropy= -0.208033815936E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 136( 3) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) : 0.3900857E-05 (-0.5768820E-05)
number of electron 143.9999853 magnetization
augmentation part -0.5723640 magnetization
free energy = -0.208031779686E+03 energy without entropy= -0.208033811907E+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 -88.6223 2 -88.6537 3 -88.6325 4 -88.6657 5 -88.4036
6 -88.3913 7 -88.5439 8 -88.6010 9 -88.5355 10 -89.0157
11 -88.6789 12 -89.0196 13 -88.6111 14 -88.6185 15 -88.6254
16 -88.6355 17 -89.1066 18 -89.1129 19 -88.4983 20 -88.5672
21 -89.0146 22 -88.6130 23 -89.0236 24 -76.0343 25 -76.0085
26 -75.8696 27 -75.8719 28 -75.8490 29 -75.8671 30 -76.9121
31 -32.9053 32 -39.2132 33 -39.1965 34 -39.1665 35 -39.2079
36 -40.1147 37 -40.5908 38 -40.1229
E-fermi : 0.5580 XC(G=0): -5.5941 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.4005 2.00000
2 -20.5984 2.00000
3 -20.3301 2.00000
4 -20.2485 2.00000
5 -20.0688 2.00000
6 -20.0606 2.00000
7 -19.5647 2.00000
8 -11.2610 2.00000
9 -10.7894 2.00000
10 -10.2855 2.00000
11 -9.7109 2.00000
12 -9.3684 2.00000
13 -9.2411 2.00000
14 -9.1951 2.00000
15 -8.9840 2.00000
16 -8.8352 2.00000
17 -8.7084 2.00000
18 -8.4820 2.00000
19 -8.1782 2.00000
20 -8.0295 2.00000
21 -8.0210 2.00000
22 -7.8254 2.00000
23 -7.5258 2.00000
24 -7.1810 2.00000
25 -7.0332 2.00000
26 -6.7610 2.00000
27 -6.4903 2.00000
28 -6.2878 2.00000
29 -6.2507 2.00000
30 -5.8992 2.00000
31 -5.6561 2.00000
32 -5.6235 2.00000
33 -5.3397 2.00000
34 -5.2454 2.00000
35 -5.0718 2.00000
36 -4.6620 2.00000
37 -4.6401 2.00000
38 -4.4687 2.00000
39 -4.4203 2.00000
40 -4.0361 2.00000
41 -3.8986 2.00000
42 -3.8929 2.00000
43 -3.8509 2.00000
44 -3.7425 2.00000
45 -3.6331 2.00000
46 -3.5638 2.00000
47 -3.4857 2.00000
48 -3.4662 2.00000
49 -3.3781 2.00000
50 -3.1835 2.00000
51 -2.9732 2.00000
52 -2.9614 2.00000
53 -2.8571 2.00000
54 -2.6181 2.00000
55 -2.4619 2.00000
56 -2.4275 2.00000
57 -2.2113 2.00000
58 -2.1095 2.00000
59 -2.0496 2.00000
60 -1.8932 2.00000
61 -1.6443 2.00000
62 -1.5362 2.00000
63 -1.4564 2.00000
64 -1.3989 2.00000
65 -1.2058 2.00000
66 -1.1257 2.00000
67 -0.8434 2.00000
68 -0.5436 2.00000
69 -0.4555 2.00000
70 -0.2797 2.00000
71 0.0324 2.00128
72 0.3903 1.99854
73 1.4018 -0.00000
74 1.4789 -0.00000
75 1.6328 -0.00000
76 1.6555 -0.00000
77 1.8245 -0.00000
78 1.8722 -0.00000
79 1.9950 -0.00000
80 2.0889 -0.00000
81 2.2147 -0.00000
82 2.4450 -0.00000
83 2.6847 -0.00000
84 2.8566 -0.00000
85 3.0214 -0.00000
86 3.2314 -0.00000
87 3.2971 -0.00000
88 3.3675 -0.00000
89 3.3853 -0.00000
90 3.4458 -0.00000
91 3.6118 -0.00000
92 3.6779 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.4003 2.00000
2 -20.4465 2.00000
3 -20.4336 2.00000
4 -20.3299 2.00000
5 -20.2485 2.00000
6 -19.7124 2.00000
7 -19.6988 2.00000
8 -10.8912 2.00000
9 -10.6746 2.00000
10 -10.4964 2.00000
11 -10.0522 2.00000
12 -9.8956 2.00000
13 -9.4860 2.00000
14 -9.3506 2.00000
15 -9.0261 2.00000
16 -8.6599 2.00000
17 -8.4229 2.00000
18 -8.2684 2.00000
19 -8.2406 2.00000
20 -8.0577 2.00000
21 -7.7879 2.00000
22 -7.4176 2.00000
23 -7.3538 2.00000
24 -7.2167 2.00000
25 -7.0860 2.00000
26 -6.7014 2.00000
27 -6.3926 2.00000
28 -6.3887 2.00000
29 -6.3503 2.00000
30 -6.0058 2.00000
31 -5.7975 2.00000
32 -5.5174 2.00000
33 -5.2740 2.00000
34 -5.0687 2.00000
35 -4.7098 2.00000
36 -4.6191 2.00000
37 -4.2761 2.00000
38 -4.2684 2.00000
39 -4.2036 2.00000
40 -4.0823 2.00000
41 -4.0451 2.00000
42 -3.8628 2.00000
43 -3.7921 2.00000
44 -3.7520 2.00000
45 -3.6648 2.00000
46 -3.6393 2.00000
47 -3.5387 2.00000
48 -3.4676 2.00000
49 -3.2558 2.00000
50 -3.2375 2.00000
51 -2.9755 2.00000
52 -2.8507 2.00000
53 -2.7681 2.00000
54 -2.7167 2.00000
55 -2.5988 2.00000
56 -2.5726 2.00000
57 -2.3526 2.00000
58 -2.2015 2.00000
59 -2.0287 2.00000
60 -2.0280 2.00000
61 -2.0056 2.00000
62 -1.8953 2.00000
63 -1.7467 2.00000
64 -1.5612 2.00000
65 -1.3945 2.00000
66 -1.2078 2.00000
67 -1.1819 2.00000
68 -1.1057 2.00000
69 -1.0606 2.00000
70 -0.7076 2.00000
71 -0.4838 2.00000
72 -0.3798 2.00000
73 1.4335 -0.00000
74 1.5202 -0.00000
75 1.7041 -0.00000
76 1.8337 -0.00000
77 2.1194 -0.00000
78 2.2759 -0.00000
79 2.4156 -0.00000
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81 2.9509 -0.00000
82 3.0297 -0.00000
83 3.2558 -0.00000
84 3.3424 -0.00000
85 3.4778 -0.00000
86 3.5227 -0.00000
87 3.6806 -0.00000
88 3.6872 -0.00000
89 3.8562 -0.00000
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91 3.9676 -0.00000
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band No. band energies occupation
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k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
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2 -20.4227 2.00000
3 -20.4095 2.00000
4 -20.3173 2.00000
5 -20.2589 2.00000
6 -19.7398 2.00000
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77 2.5807 -0.00000
78 2.7500 -0.00000
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83 3.3152 -0.00000
84 3.4729 -0.00000
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88 3.9270 -0.00000
89 4.0379 -0.00000
90 4.1209 -0.00000
91 4.1507 -0.00000
92 4.2757 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.049 26.581 0.001 0.001 -0.000 0.002 0.001 -0.000
26.581 37.095 0.001 0.001 -0.000 0.002 0.002 -0.001
0.001 0.001 4.274 -0.000 -0.000 7.969 -0.001 -0.000
0.001 0.001 -0.000 4.274 0.000 -0.001 7.969 0.000
-0.000 -0.000 -0.000 0.000 4.274 -0.000 0.000 7.969
0.002 0.002 7.969 -0.001 -0.000 14.869 -0.001 -0.000
0.001 0.002 -0.001 7.969 0.000 -0.001 14.869 0.000
-0.000 -0.001 -0.000 0.000 7.969 -0.000 0.000 14.869
total augmentation occupancy for first ion, spin component: 1
5.580 -2.091 0.007 0.042 0.010 -0.002 -0.012 -0.004
-2.091 0.897 -0.015 -0.040 -0.005 0.004 0.009 0.002
0.007 -0.015 2.985 0.007 0.001 -0.670 0.000 -0.000
0.042 -0.040 0.007 2.909 -0.004 0.000 -0.653 0.001
0.010 -0.005 0.001 -0.004 2.914 -0.000 0.001 -0.647
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-0.012 0.009 0.000 -0.653 0.001 -0.001 0.155 -0.000
-0.004 0.002 -0.000 0.001 -0.647 0.000 -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 54.17790 54.17790 54.17790
Ewald 13339.90837-16090.43427 13330.24211 28.35165 79.71550 -80.30314
Hartree 14790.55242-13569.42224 14677.54415 -6.92349 27.13954 -10.47465
E(xc) -534.00619 -534.96918 -533.00451 0.15703 0.15237 -0.13639
Local -29932.88215 27825.65122-29784.50658 -16.44717 -91.73747 78.91007
n-local 696.31622 693.75293 687.31760 0.59341 0.36537 -4.57096
augment -87.17365 -83.32660 -86.35016 -0.37274 -0.73338 1.10178
Kinetic 1675.64452 1699.90979 1650.03507 -5.18953 -14.61859 15.39040
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.5374300 -4.6604521 -4.5444235 0.1691704 0.2833506 -0.0828864
in kB 3.8658112 -7.1002658 -6.9234946 0.2577335 0.4316886 -0.1262786
external PRESSURE = -3.3859831 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
-----------------------------------------------------------------------------------------------
0.349E+00 0.928E+02 0.321E+01 -.266E+00 -.931E+02 -.346E+01 -.863E-01 0.337E+00 0.254E+00 0.475E-03 0.213E-02 0.690E-03
-.646E+00 0.101E+02 0.600E-01 0.658E+00 -.999E+01 -.178E+00 -.204E-01 -.619E-01 0.113E+00 0.107E-02 0.496E-03 0.367E-03
0.825E+00 0.910E+02 -.358E+01 -.747E+00 -.914E+02 0.370E+01 -.820E-01 0.388E+00 -.111E+00 -.646E-03 0.230E-02 0.417E-03
0.768E+00 0.759E+01 0.197E+01 -.655E+00 -.765E+01 -.149E+01 -.121E+00 0.618E-01 -.473E+00 -.183E-03 0.215E-03 -.548E-03
0.211E+02 -.318E+03 0.349E+02 -.202E+02 0.319E+03 -.330E+02 -.937E+00 -.173E+01 -.193E+01 0.185E-02 -.196E-03 0.132E-02
-.146E+02 -.322E+03 -.403E+02 0.134E+02 0.324E+03 0.382E+02 0.119E+01 -.219E+01 0.217E+01 0.326E-03 -.357E-03 -.191E-02
-.282E+01 -.168E+03 -.917E+01 0.313E+01 0.168E+03 0.817E+01 -.330E+00 0.297E+00 0.988E+00 -.141E-02 -.132E-03 -.452E-03
-.399E+01 -.183E+03 0.137E+02 0.370E+01 0.183E+03 -.117E+02 0.332E+00 0.372E+00 -.199E+01 0.372E-03 -.959E-03 -.373E-03
-.211E+01 -.760E+02 -.125E+01 0.199E+01 0.766E+02 0.935E+00 0.115E+00 -.669E+00 0.329E+00 0.961E-04 -.130E-02 0.619E-03
0.268E+01 0.190E+03 0.503E+02 -.266E+01 -.188E+03 -.520E+02 -.229E-01 -.147E+01 0.168E+01 0.928E-03 0.162E-02 0.228E-03
0.207E+00 -.844E+02 -.253E+01 -.460E+00 0.840E+02 0.204E+01 0.238E+00 0.389E+00 0.479E+00 -.215E-03 -.109E-02 0.779E-03
0.271E+01 0.187E+03 -.505E+02 -.273E+01 -.186E+03 0.522E+02 0.165E-01 -.129E+01 -.172E+01 0.192E-03 0.180E-02 0.570E-03
0.189E+00 0.933E+02 0.267E+01 -.210E+00 -.936E+02 -.295E+01 0.272E-01 0.300E+00 0.268E+00 0.313E-03 0.215E-02 -.623E-03
0.723E+00 0.129E+02 -.111E+01 -.694E+00 -.127E+02 0.710E+00 -.378E-01 -.163E+00 0.405E+00 0.234E-03 -.278E-03 0.442E-03
-.303E+00 0.930E+02 -.295E+01 0.267E+00 -.933E+02 0.323E+01 0.396E-01 0.312E+00 -.276E+00 0.906E-03 0.207E-02 -.177E-03
-.965E+00 0.115E+02 0.447E+00 0.769E+00 -.113E+02 -.292E+00 0.198E+00 -.166E+00 -.163E+00 0.133E-02 0.514E-03 -.680E-03
-.365E+02 -.251E+03 0.131E+02 0.399E+02 0.249E+03 -.129E+02 -.335E+01 0.169E+01 -.108E+00 0.242E-02 -.408E-02 0.158E-02
0.132E+02 -.120E+03 0.502E+02 -.132E+02 0.119E+03 -.508E+02 0.122E-01 0.115E+01 0.628E+00 -.845E-03 0.455E-03 0.427E-03
-.125E+01 -.167E+03 0.677E+01 0.128E+01 0.168E+03 -.603E+01 -.114E-01 -.379E+00 -.754E+00 0.316E-02 0.214E-03 -.344E-03
0.268E+01 -.712E+02 -.103E+01 -.257E+01 0.717E+02 0.813E+00 -.996E-01 -.480E+00 0.213E+00 0.457E-03 -.646E-03 -.476E-04
0.210E+01 0.189E+03 0.504E+02 -.211E+01 -.187E+03 -.520E+02 0.302E-01 -.140E+01 0.155E+01 -.145E-02 0.258E-02 -.256E-03
0.738E-01 -.752E+02 -.154E+01 0.224E+00 0.751E+02 0.133E+01 -.304E+00 0.102E+00 0.209E+00 0.191E-02 -.781E-03 -.269E-03
0.231E+01 0.189E+03 -.501E+02 -.227E+01 -.188E+03 0.518E+02 -.424E-01 -.141E+01 -.164E+01 -.601E-03 0.204E-02 -.108E-03
-.394E+02 -.425E+03 0.367E+01 0.709E+02 0.443E+03 -.111E+02 -.315E+02 -.176E+02 0.749E+01 -.863E-02 0.314E-02 -.666E-02
0.164E+02 -.629E+03 0.109E+02 -.235E+02 0.650E+03 -.419E+02 0.702E+01 -.209E+02 0.309E+02 0.374E-02 -.192E-01 0.400E-01
-.259E+02 0.616E+03 0.507E+02 0.494E+02 -.637E+03 -.573E+02 -.235E+02 0.209E+02 0.660E+01 0.751E-02 0.802E-02 -.129E-01
-.256E+02 0.611E+03 -.506E+02 0.492E+02 -.632E+03 0.570E+02 -.235E+02 0.205E+02 -.640E+01 0.177E-02 0.610E-02 -.240E-02
-.257E+02 0.617E+03 0.510E+02 0.490E+02 -.638E+03 -.578E+02 -.232E+02 0.214E+02 0.674E+01 -.262E-01 0.171E-02 0.258E-01
-.258E+02 0.616E+03 -.507E+02 0.493E+02 -.637E+03 0.573E+02 -.235E+02 0.210E+02 -.665E+01 -.698E-02 0.143E-01 0.834E-02
-.196E+02 -.651E+03 0.769E+02 0.169E+02 0.664E+03 -.117E+03 0.276E+01 -.122E+02 0.399E+02 -.355E-01 0.253E-01 -.550E-01
0.700E+02 -.228E+03 -.341E+02 -.720E+02 0.225E+03 0.359E+02 0.195E+01 0.287E+01 -.178E+01 -.189E-02 0.892E-03 -.457E-02
0.415E+02 0.107E+03 -.313E+02 -.468E+02 -.108E+03 0.360E+02 0.530E+01 0.737E+00 -.472E+01 -.468E-03 0.251E-03 0.205E-03
0.413E+02 0.106E+03 0.308E+02 -.466E+02 -.107E+03 -.355E+02 0.528E+01 0.772E+00 0.468E+01 -.262E-03 0.244E-03 -.503E-03
0.408E+02 0.106E+03 -.314E+02 -.460E+02 -.106E+03 0.361E+02 0.521E+01 0.643E+00 -.471E+01 0.395E-03 0.304E-03 -.576E-03
0.415E+02 0.107E+03 0.313E+02 -.467E+02 -.107E+03 -.360E+02 0.529E+01 0.724E+00 0.472E+01 -.134E-02 0.563E-03 0.187E-03
0.228E+02 -.106E+03 -.783E+02 -.252E+02 0.107E+03 0.861E+02 0.236E+01 -.659E+00 -.779E+01 -.670E-03 -.665E-03 0.432E-02
-.596E+02 -.129E+03 -.480E+02 0.657E+02 0.131E+03 0.530E+02 -.605E+01 -.247E+01 -.502E+01 -.110E-02 0.220E-02 -.131E-02
0.544E+02 -.768E+02 -.533E+02 -.602E+02 0.783E+02 0.586E+02 0.577E+01 -.153E+01 -.534E+01 0.567E-03 0.215E-03 -.101E-02
-----------------------------------------------------------------------------------------------
0.936E+02 -.282E+02 -.588E+02 0.711E-14 -.739E-12 0.114E-12 -.936E+02 0.282E+02 0.587E+02 -.584E-01 0.522E-01 -.436E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.31371 6.25232 1.96986 -0.002271 0.010618 0.003570
1.31816 8.20296 0.64035 -0.007623 -0.002496 -0.004082
3.22210 6.27323 3.37137 -0.004091 0.000975 0.008750
3.23395 8.23289 4.69522 -0.007985 -0.003670 -0.000030
1.23736 14.18445 1.56220 0.009786 0.000093 -0.020622
2.31187 14.25879 4.06894 -0.002856 0.015991 0.007611
1.30735 11.99199 0.68625 -0.017058 0.010509 -0.004893
3.18089 12.13502 4.71694 0.037745 -0.008906 0.007750
1.30577 10.09758 2.04195 0.001223 -0.002374 0.014085
1.33925 4.26467 0.65667 -0.000935 -0.008383 0.005199
3.24481 10.18746 3.35364 -0.014156 -0.009653 -0.005649
3.25482 4.28537 4.69649 -0.001873 -0.008198 0.001639
5.14087 6.24535 1.98954 0.006874 0.010091 -0.011607
5.13562 8.17953 0.64707 -0.007644 -0.003361 0.011219
7.06398 6.25150 3.36903 0.004898 -0.009978 0.004510
7.04994 8.19028 4.71238 0.004153 0.005189 -0.007347
0.02064 14.03469 3.54259 -0.007238 0.004851 0.004886
5.16707 12.08957 0.58456 -0.035937 -0.015408 0.000695
7.09913 12.04699 4.66864 0.027328 0.031817 -0.009689
5.13558 10.13802 1.94833 0.009079 0.012536 0.001010
5.17151 4.27022 0.65857 0.010339 -0.005999 -0.006681
7.02981 10.10796 3.34577 -0.004133 -0.008034 -0.009066
7.08817 4.26569 4.69202 -0.005089 -0.002597 -0.004986
5.35858 13.42960 1.58665 0.016182 0.023093 0.010159
6.66521 15.32812 3.88606 0.004346 -0.005626 -0.042704
1.41737 2.95810 1.73045 0.030634 0.008103 -0.033612
3.33598 2.98534 3.61565 0.012262 -0.000583 0.004072
5.24649 2.95837 1.72484 -0.022346 -0.007421 0.018670
7.16241 2.95604 3.62192 0.007208 0.005553 0.018400
3.71746 16.01307 1.83701 0.053876 0.035852 0.007944
2.80384 15.17329 2.35913 -0.043549 -0.049327 0.030753
0.65935 2.88512 2.38466 -0.027235 -0.006124 0.021760
2.57570 2.90667 2.96311 -0.010510 -0.002358 -0.007226
4.49102 2.89781 2.38703 0.018721 -0.005022 -0.019320
6.40483 2.88472 2.96633 -0.007762 -0.002661 -0.011512
6.39727 15.38352 4.82265 -0.011751 0.012581 0.023353
4.42201 16.29476 2.45381 0.001980 -0.012090 0.001528
4.63878 13.59443 2.22790 -0.014590 -0.007584 -0.008537
-----------------------------------------------------------------------------------
total drift: -0.026041 0.029162 -0.024154
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -208.0317796859 eV
energy without entropy= -208.0338119073 energy(sigma->0) = -208.03245709
d Force = 0.7907079E-04[-0.623E-04, 0.220E-03] d Energy = 0.7132513E-04 0.775E-05
d Force = 0.2510711E+01[ 0.251E+01, 0.251E+01] d Ewald = 0.2510712E+01-0.712E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 137( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.6170571E-04 (-0.4652770E-02)
number of electron 143.9999852 magnetization
augmentation part -0.5724725 magnetization
free energy = -0.208031845292E+03 energy without entropy= -0.208033877717E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 137( 2) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.1256262E-03 (-0.1495263E-03)
number of electron 143.9999852 magnetization
augmentation part -0.5726681 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9784
0.9784
free energy = -0.208031970919E+03 energy without entropy= -0.208034003000E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 137( 3) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.1575483E-05 (-0.5054434E-05)
number of electron 143.9999852 magnetization
augmentation part -0.5726681 magnetization
free energy = -0.208031969343E+03 energy without entropy= -0.208034001394E+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 -88.6219 2 -88.6533 3 -88.6319 4 -88.6654 5 -88.4038
6 -88.3915 7 -88.5434 8 -88.6008 9 -88.5351 10 -89.0150
11 -88.6785 12 -89.0190 13 -88.6105 14 -88.6180 15 -88.6250
16 -88.6350 17 -89.1069 18 -89.1123 19 -88.4983 20 -88.5667
21 -89.0140 22 -88.6128 23 -89.0231 24 -76.0316 25 -76.0101
26 -75.8695 27 -75.8715 28 -75.8491 29 -75.8674 30 -76.9098
31 -32.9050 32 -39.2111 33 -39.1972 34 -39.1673 35 -39.2079
36 -40.1130 37 -40.5963 38 -40.1147
E-fermi : 0.5587 XC(G=0): -5.5959 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3993 2.00000
2 -20.5980 2.00000
3 -20.3260 2.00000
4 -20.2474 2.00000
5 -20.0688 2.00000
6 -20.0603 2.00000
7 -19.5648 2.00000
8 -11.2601 2.00000
9 -10.7884 2.00000
10 -10.2848 2.00000
11 -9.7101 2.00000
12 -9.3672 2.00000
13 -9.2403 2.00000
14 -9.1944 2.00000
15 -8.9819 2.00000
16 -8.8348 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 54.17790 54.17790 54.17790
Ewald 13337.96139-16088.23304 13327.78525 28.07796 79.85901 -79.92486
Hartree 14788.46136-13567.26910 14675.28251 -7.01903 27.24890 -10.29275
E(xc) -533.99841 -534.96170 -532.99726 0.15695 0.15315 -0.13625
Local -29928.81501 27821.30700-29779.82214 -16.10460 -91.97383 78.40425
n-local 696.31396 693.74433 687.30203 0.58831 0.35435 -4.57125
augment -87.17814 -83.32901 -86.34904 -0.37125 -0.73369 1.09948
Kinetic 1675.58021 1699.84901 1650.03769 -5.16716 -14.63180 15.35873
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.5032699 -4.7146125 -4.5830526 0.1611793 0.2760862 -0.0626546
in kB 3.8137678 -7.1827800 -6.9823465 0.2455589 0.4206213 -0.0954553
external PRESSURE = -3.4504529 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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0.937E+02 -.283E+02 -.587E+02 -.426E-13 0.115E-11 0.000E+00 -.936E+02 0.283E+02 0.587E+02 -.848E-01 -.156E-01 0.500E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.31360 6.25214 1.96960 -0.002269 0.012107 0.006600
1.31753 8.20298 0.64025 -0.006719 -0.003405 -0.005615
3.22211 6.27288 3.37140 -0.005803 0.002012 0.007428
3.23358 8.23274 4.69523 -0.010588 -0.004426 -0.000213
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2.31112 14.25938 4.07000 -0.003837 0.014482 0.005182
1.30732 11.99221 0.68645 -0.017811 0.012650 -0.006935
3.18073 12.13519 4.71704 0.038124 -0.009121 0.006714
1.30534 10.09786 2.04176 -0.000334 -0.006302 0.016900
1.33930 4.26448 0.65639 -0.000439 -0.007721 0.008292
3.24432 10.18749 3.35348 -0.011860 -0.009361 -0.004145
3.25487 4.28511 4.69645 -0.001675 -0.005980 0.002379
5.14073 6.24496 1.98948 0.007512 0.012815 -0.012037
5.13511 8.17947 0.64713 -0.006577 -0.005576 0.012529
7.06381 6.25137 3.36908 0.006336 -0.010252 0.002348
7.04931 8.19007 4.71248 0.006154 0.006608 -0.008808
0.01988 14.03502 3.54218 0.001342 0.000152 -0.001198
5.16719 12.08923 0.58445 -0.036649 -0.004073 0.009352
7.09903 12.04713 4.66863 0.028761 0.033511 -0.009655
5.13536 10.13785 1.94835 0.007675 0.014012 0.002127
5.17163 4.26991 0.65844 0.009372 -0.003419 -0.008516
7.02934 10.10794 3.34603 -0.001780 -0.007453 -0.011177
7.08828 4.26553 4.69203 -0.006163 -0.003681 -0.007824
5.35886 13.42972 1.58692 -0.001549 0.015945 0.016614
6.66502 15.32884 3.88459 -0.002013 -0.002468 -0.029105
1.41767 2.95803 1.73030 0.030135 0.006704 -0.033242
3.33613 2.98514 3.61575 0.015646 -0.004007 0.003354
5.24677 2.95816 1.72451 -0.025789 -0.010913 0.024458
7.16269 2.95576 3.62196 0.008411 0.006322 0.019422
3.71905 16.01303 1.83834 0.030095 0.022037 0.000846
2.80448 15.17361 2.36048 -0.038845 -0.043951 0.025008
0.65967 2.88496 2.38455 -0.027535 -0.006002 0.021960
2.57610 2.90612 2.96310 -0.013349 -0.001288 -0.008725
4.49140 2.89733 2.38692 0.021923 -0.003776 -0.022850
6.40523 2.88439 2.96633 -0.008798 -0.002577 -0.012265
6.39740 15.38486 4.82143 -0.010710 0.013245 0.016298
4.42330 16.29432 2.45499 0.015985 -0.006717 0.014735
4.63757 13.59527 2.22703 0.001237 -0.011788 -0.022880
-----------------------------------------------------------------------------------
total drift: -0.021355 0.023433 -0.022563
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -208.0319693432 eV
energy without entropy= -208.0340013939 energy(sigma->0) = -208.03264669
d Force = 0.1857990E-03[ 0.154E-03, 0.218E-03] d Energy = 0.1896573E-03-0.386E-05
d Force = 0.2202606E+01[ 0.220E+01, 0.220E+01] d Ewald = 0.2202606E+01-0.285E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000190 1 .order -0.000186 -0.000218 -0.000154
(g-gl).g = 0.160E-02 g.g = 0.137E-02 gl.gl = 0.106E-02
g(Force) = 0.137E-02 g(Stress)= 0.000E+00 ortho =-0.152E-03
gamma = 1.51544
trial = 0.19120
opt step = 0.65003 (harmonic = 0.65003) maximal distance =0.00541658
next E = -208.032150 (d E = -0.00037)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 138( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.5794617E-03 (-0.2711169E-01)
number of electron 143.9999849 magnetization
augmentation part -0.5727261 magnetization
free energy = -0.208031391457E+03 energy without entropy= -0.208033424110E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 138( 2) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.8005326E-03 (-0.9211838E-03)
number of electron 143.9999849 magnetization
augmentation part -0.5730146 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9091
0.9091
free energy = -0.208032191990E+03 energy without entropy= -0.208034223890E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 138( 3) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) : 0.2957577E-04 (-0.2153555E-04)
number of electron 143.9999849 magnetization
augmentation part -0.5726728 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4309
1.1534 1.7085
free energy = -0.208032162414E+03 energy without entropy= -0.208034194266E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 138( 4) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.4605643E-05 (-0.1998362E-04)
number of electron 143.9999849 magnetization
augmentation part -0.5731129 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2814
2.1285 1.0020 0.7135
free energy = -0.208032167019E+03 energy without entropy= -0.208034199119E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 138( 5) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4787742E-05 (-0.6196897E-05)
number of electron 143.9999849 magnetization
augmentation part -0.5731129 magnetization
free energy = -0.208032171807E+03 energy without entropy= -0.208034203860E+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 -88.6220 2 -88.6532 3 -88.6316 4 -88.6657 5 -88.4051
6 -88.3925 7 -88.5429 8 -88.6010 9 -88.5350 10 -89.0146
11 -88.6785 12 -89.0184 13 -88.6101 14 -88.6178 15 -88.6252
16 -88.6350 17 -89.1085 18 -89.1114 19 -88.4993 20 -88.5662
21 -89.0138 22 -88.6130 23 -89.0230 24 -76.0266 25 -76.0053
26 -75.8686 27 -75.8714 28 -75.8493 29 -75.8669 30 -76.9086
31 -32.9071 32 -39.2113 33 -39.2007 34 -39.1686 35 -39.2112
36 -40.1130 37 -40.5989 38 -40.0941
E-fermi : 0.5594 XC(G=0): -5.5977 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3965 2.00000
2 -20.5980 2.00000
3 -20.3167 2.00000
4 -20.2416 2.00000
5 -20.0697 2.00000
6 -20.0605 2.00000
7 -19.5661 2.00000
8 -11.2588 2.00000
9 -10.7866 2.00000
10 -10.2835 2.00000
11 -9.7088 2.00000
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13 -9.2393 2.00000
14 -9.1935 2.00000
15 -8.9775 2.00000
16 -8.8344 2.00000
17 -8.7067 2.00000
18 -8.4800 2.00000
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20 -8.0281 2.00000
21 -8.0196 2.00000
22 -7.8226 2.00000
23 -7.5216 2.00000
24 -7.1788 2.00000
25 -7.0320 2.00000
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27 -6.4906 2.00000
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31 -5.6540 2.00000
32 -5.6219 2.00000
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36 -4.6604 2.00000
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50 -3.1818 2.00000
51 -2.9711 2.00000
52 -2.9597 2.00000
53 -2.8560 2.00000
54 -2.6175 2.00000
55 -2.4592 2.00000
56 -2.4256 2.00000
57 -2.2098 2.00000
58 -2.1075 2.00000
59 -2.0488 2.00000
60 -1.8925 2.00000
61 -1.6439 2.00000
62 -1.5346 2.00000
63 -1.4551 2.00000
64 -1.3997 2.00000
65 -1.2060 2.00000
66 -1.1250 2.00000
67 -0.8420 2.00000
68 -0.5424 2.00000
69 -0.4549 2.00000
70 -0.2786 2.00000
71 0.0336 2.00128
72 0.3917 1.99855
73 1.4029 -0.00000
74 1.4800 -0.00000
75 1.6337 -0.00000
76 1.6563 -0.00000
77 1.8254 -0.00000
78 1.8723 -0.00000
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80 2.0892 -0.00000
81 2.2144 -0.00000
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85 3.0222 -0.00000
86 3.2315 -0.00000
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90 3.4472 -0.00000
91 3.6139 -0.00000
92 3.6780 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.3963 2.00000
2 -20.4462 2.00000
3 -20.4336 2.00000
4 -20.3166 2.00000
5 -20.2416 2.00000
6 -19.7123 2.00000
7 -19.7010 2.00000
8 -10.8877 2.00000
9 -10.6732 2.00000
10 -10.4933 2.00000
11 -10.0506 2.00000
12 -9.8944 2.00000
13 -9.4850 2.00000
14 -9.3466 2.00000
15 -9.0244 2.00000
16 -8.6494 2.00000
17 -8.4217 2.00000
18 -8.2683 2.00000
19 -8.2412 2.00000
20 -8.0539 2.00000
21 -7.7838 2.00000
22 -7.4162 2.00000
23 -7.3520 2.00000
24 -7.2143 2.00000
25 -7.0836 2.00000
26 -6.7003 2.00000
27 -6.3919 2.00000
28 -6.3877 2.00000
29 -6.3486 2.00000
30 -6.0031 2.00000
31 -5.7966 2.00000
32 -5.5146 2.00000
33 -5.2737 2.00000
34 -5.0660 2.00000
35 -4.7077 2.00000
36 -4.6107 2.00000
37 -4.2756 2.00000
38 -4.2676 2.00000
39 -4.2003 2.00000
40 -4.0809 2.00000
41 -4.0448 2.00000
42 -3.8611 2.00000
43 -3.7911 2.00000
44 -3.7511 2.00000
45 -3.6623 2.00000
46 -3.6384 2.00000
47 -3.5378 2.00000
48 -3.4654 2.00000
49 -3.2558 2.00000
50 -3.2367 2.00000
51 -2.9743 2.00000
52 -2.8483 2.00000
53 -2.7673 2.00000
54 -2.7165 2.00000
55 -2.5969 2.00000
56 -2.5712 2.00000
57 -2.3489 2.00000
58 -2.1994 2.00000
59 -2.0278 2.00000
60 -2.0266 2.00000
61 -2.0045 2.00000
62 -1.8942 2.00000
63 -1.7457 2.00000
64 -1.5609 2.00000
65 -1.3928 2.00000
66 -1.2092 2.00000
67 -1.1806 2.00000
68 -1.1046 2.00000
69 -1.0601 2.00000
70 -0.7073 2.00000
71 -0.4822 2.00000
72 -0.3776 2.00000
73 1.4326 -0.00000
74 1.5210 -0.00000
75 1.7038 -0.00000
76 1.8344 -0.00000
77 2.1197 -0.00000
78 2.2767 -0.00000
79 2.4159 -0.00000
80 2.8178 -0.00000
81 2.9519 -0.00000
82 3.0294 -0.00000
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87 3.6820 -0.00000
88 3.6862 -0.00000
89 3.8553 -0.00000
90 3.8745 -0.00000
91 3.9679 -0.00000
92 4.2694 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.3961 2.00000
2 -20.5668 2.00000
3 -20.3030 2.00000
4 -20.2534 2.00000
5 -20.0678 2.00000
6 -20.0586 2.00000
7 -19.6090 2.00000
8 -10.8031 2.00000
9 -10.4121 2.00000
10 -10.0076 2.00000
11 -9.6724 2.00000
12 -9.3972 2.00000
13 -9.3042 2.00000
14 -9.2028 2.00000
15 -9.1297 2.00000
16 -9.1162 2.00000
17 -8.9190 2.00000
18 -8.7927 2.00000
19 -8.4767 2.00000
20 -8.2622 2.00000
21 -8.2315 2.00000
22 -7.9118 2.00000
23 -7.6202 2.00000
24 -7.2163 2.00000
25 -7.0944 2.00000
26 -6.9282 2.00000
27 -6.4803 2.00000
28 -6.3339 2.00000
29 -6.1016 2.00000
30 -5.7724 2.00000
31 -5.7414 2.00000
32 -5.7152 2.00000
33 -5.6398 2.00000
34 -5.3981 2.00000
35 -4.9691 2.00000
36 -4.8802 2.00000
37 -4.6921 2.00000
38 -4.5662 2.00000
39 -4.4437 2.00000
40 -4.4373 2.00000
41 -4.3983 2.00000
42 -4.1466 2.00000
43 -3.9500 2.00000
44 -3.7234 2.00000
45 -3.6792 2.00000
46 -3.5439 2.00000
47 -3.4165 2.00000
48 -3.3654 2.00000
49 -3.3025 2.00000
50 -3.0756 2.00000
51 -2.7547 2.00000
52 -2.6749 2.00000
53 -2.6203 2.00000
54 -2.4598 2.00000
55 -2.2659 2.00000
56 -2.0538 2.00000
57 -1.8744 2.00000
58 -1.7442 2.00000
59 -1.6356 2.00000
60 -1.5992 2.00000
61 -1.5404 2.00000
62 -1.2735 2.00000
63 -1.1993 2.00000
64 -1.0839 2.00000
65 -0.9346 2.00000
66 -0.7660 2.00000
67 -0.6819 2.00000
68 -0.6191 2.00000
69 -0.5754 2.00000
70 -0.3643 2.00000
71 -0.2061 2.00000
72 -0.1085 2.00002
73 1.5494 -0.00000
74 1.6276 -0.00000
75 2.1095 -0.00000
76 2.2203 -0.00000
77 2.3312 -0.00000
78 2.4051 -0.00000
79 2.4602 -0.00000
80 2.5198 -0.00000
81 2.6185 -0.00000
82 2.7482 -0.00000
83 2.7993 -0.00000
84 3.0170 -0.00000
85 3.2297 -0.00000
86 3.3410 -0.00000
87 3.4180 -0.00000
88 3.4884 -0.00000
89 3.5732 -0.00000
90 3.8147 -0.00000
91 3.9206 -0.00000
92 3.9713 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.3958 2.00000
2 -20.4223 2.00000
3 -20.4095 2.00000
4 -20.3027 2.00000
5 -20.2533 2.00000
6 -19.7398 2.00000
7 -19.7288 2.00000
8 -10.4745 2.00000
9 -10.2475 2.00000
10 -10.1257 2.00000
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13 -9.4419 2.00000
14 -9.3304 2.00000
15 -9.1346 2.00000
16 -8.9556 2.00000
17 -8.9133 2.00000
18 -8.8894 2.00000
19 -8.8277 2.00000
20 -8.3359 2.00000
21 -8.3252 2.00000
22 -8.1550 2.00000
23 -7.6424 2.00000
24 -7.1378 2.00000
25 -7.1191 2.00000
26 -6.6118 2.00000
27 -6.3184 2.00000
28 -5.9231 2.00000
29 -5.7112 2.00000
30 -5.6177 2.00000
31 -5.4756 2.00000
32 -5.3432 2.00000
33 -5.3125 2.00000
34 -5.1175 2.00000
35 -4.9146 2.00000
36 -4.7414 2.00000
37 -4.5997 2.00000
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39 -4.3249 2.00000
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41 -4.0559 2.00000
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50 -3.1455 2.00000
51 -3.0948 2.00000
52 -3.0097 2.00000
53 -2.8714 2.00000
54 -2.7144 2.00000
55 -2.6683 2.00000
56 -2.5200 2.00000
57 -2.3176 2.00000
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61 -1.7246 2.00000
62 -1.4941 2.00000
63 -1.4508 2.00000
64 -1.3705 2.00000
65 -1.2426 2.00000
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67 -0.9459 2.00000
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69 -0.6075 2.00000
70 -0.4857 2.00000
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72 -0.0782 2.00006
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74 2.1041 -0.00000
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77 2.5819 -0.00000
78 2.7504 -0.00000
79 2.7824 -0.00000
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83 3.3137 -0.00000
84 3.4735 -0.00000
85 3.5517 -0.00000
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88 3.9276 -0.00000
89 4.0388 -0.00000
90 4.1210 -0.00000
91 4.1514 -0.00000
92 4.2769 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.049 26.581 0.001 0.001 -0.000 0.002 0.001 -0.000
26.581 37.094 0.001 0.001 -0.000 0.002 0.002 -0.001
0.001 0.001 4.274 -0.000 -0.000 7.969 -0.001 -0.000
0.001 0.001 -0.000 4.274 0.000 -0.001 7.969 0.000
-0.000 -0.000 -0.000 0.000 4.274 -0.000 0.000 7.969
0.002 0.002 7.969 -0.001 -0.000 14.869 -0.001 -0.000
0.001 0.002 -0.001 7.969 0.000 -0.001 14.869 0.000
-0.000 -0.001 -0.000 0.000 7.969 -0.000 0.000 14.868
total augmentation occupancy for first ion, spin component: 1
5.576 -2.089 0.007 0.041 0.009 -0.002 -0.012 -0.004
-2.089 0.896 -0.015 -0.039 -0.004 0.004 0.009 0.002
0.007 -0.015 2.985 0.008 -0.000 -0.670 -0.000 0.000
0.041 -0.039 0.008 2.907 -0.004 0.000 -0.653 0.001
0.009 -0.004 -0.000 -0.004 2.910 -0.000 0.001 -0.646
-0.002 0.004 -0.670 0.000 -0.000 0.159 -0.000 -0.000
-0.012 0.009 -0.000 -0.653 0.001 -0.000 0.154 -0.000
-0.004 0.002 0.000 0.001 -0.646 -0.000 -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 54.17790 54.17790 54.17790
Ewald 13333.28735-16082.94926 13321.89048 27.42179 80.20170 -79.01248
Hartree 14783.63763-13562.33856 14670.05120 -7.24196 27.50659 -9.86478
E(xc) -533.98071 -534.94464 -532.98073 0.15648 0.15499 -0.13561
Local -29919.26741 27811.11113-29768.80108 -15.30413 -92.53536 77.20362
n-local 696.33164 693.75936 687.27700 0.56380 0.33370 -4.57538
augment -87.19300 -83.33863 -86.34946 -0.36849 -0.73405 1.09420
Kinetic 1675.40578 1699.68818 1650.02687 -5.11860 -14.66063 15.28901
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.3991681 -4.8345206 -4.7078195 0.1088935 0.2669446 -0.0014231
in kB 3.6551671 -7.3654618 -7.1724307 0.1659008 0.4066940 -0.0021681
external PRESSURE = -3.6275751 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
-----------------------------------------------------------------------------------------------
0.333E+00 0.927E+02 0.317E+01 -.250E+00 -.930E+02 -.343E+01 -.852E-01 0.341E+00 0.267E+00 -.995E-04 -.176E-02 -.260E-03
-.674E+00 0.998E+01 0.337E-01 0.685E+00 -.992E+01 -.154E+00 -.120E-01 -.575E-01 0.117E+00 -.283E-03 -.437E-03 -.178E-03
0.873E+00 0.909E+02 -.357E+01 -.792E+00 -.913E+02 0.369E+01 -.937E-01 0.398E+00 -.115E+00 0.489E-03 -.190E-02 0.682E-04
0.817E+00 0.755E+01 0.201E+01 -.705E+00 -.761E+01 -.153E+01 -.127E+00 0.630E-01 -.480E+00 0.540E-03 -.432E-03 0.291E-03
0.210E+02 -.318E+03 0.349E+02 -.200E+02 0.319E+03 -.330E+02 -.910E+00 -.171E+01 -.192E+01 -.167E-02 0.267E-02 0.255E-04
-.145E+02 -.322E+03 -.403E+02 0.133E+02 0.324E+03 0.382E+02 0.118E+01 -.218E+01 0.218E+01 0.634E-04 0.368E-02 0.331E-03
-.280E+01 -.169E+03 -.916E+01 0.313E+01 0.168E+03 0.817E+01 -.342E+00 0.308E+00 0.980E+00 0.189E-03 0.941E-03 0.297E-03
-.401E+01 -.183E+03 0.137E+02 0.371E+01 0.183E+03 -.117E+02 0.340E+00 0.374E+00 -.200E+01 0.498E-03 0.116E-02 0.440E-03
-.209E+01 -.760E+02 -.127E+01 0.198E+01 0.766E+02 0.958E+00 0.103E+00 -.687E+00 0.336E+00 0.273E-05 0.443E-03 -.317E-03
0.271E+01 0.190E+03 0.503E+02 -.269E+01 -.188E+03 -.520E+02 -.237E-01 -.147E+01 0.169E+01 0.832E-04 -.340E-02 0.430E-04
0.225E+00 -.844E+02 -.256E+01 -.478E+00 0.840E+02 0.207E+01 0.244E+00 0.389E+00 0.489E+00 0.554E-03 0.314E-03 -.270E-03
0.271E+01 0.187E+03 -.505E+02 -.273E+01 -.186E+03 0.522E+02 0.193E-01 -.128E+01 -.171E+01 0.117E-03 -.400E-02 -.772E-03
0.184E+00 0.933E+02 0.269E+01 -.207E+00 -.936E+02 -.297E+01 0.307E-01 0.308E+00 0.261E+00 0.328E-04 -.157E-02 0.170E-03
0.768E+00 0.129E+02 -.114E+01 -.736E+00 -.127E+02 0.748E+00 -.366E-01 -.174E+00 0.412E+00 0.308E-03 -.200E-04 -.111E-03
-.347E+00 0.929E+02 -.292E+01 0.309E+00 -.933E+02 0.320E+01 0.480E-01 0.312E+00 -.280E+00 -.451E-03 -.156E-02 0.131E-03
-.974E+00 0.115E+02 0.491E+00 0.781E+00 -.113E+02 -.329E+00 0.203E+00 -.162E+00 -.175E+00 -.479E-03 -.326E-03 0.340E-03
-.367E+02 -.250E+03 0.129E+02 0.400E+02 0.249E+03 -.128E+02 -.332E+01 0.164E+01 -.139E+00 -.535E-02 0.104E-01 0.720E-03
0.132E+02 -.120E+03 0.500E+02 -.132E+02 0.119E+03 -.506E+02 -.447E-03 0.121E+01 0.679E+00 -.211E-03 -.146E-02 -.163E-02
-.135E+01 -.167E+03 0.678E+01 0.137E+01 0.168E+03 -.603E+01 0.453E-02 -.367E+00 -.763E+00 -.904E-03 0.917E-03 0.151E-03
0.271E+01 -.712E+02 -.105E+01 -.261E+01 0.717E+02 0.837E+00 -.104E+00 -.475E+00 0.215E+00 0.221E-03 0.126E-03 -.304E-03
0.213E+01 0.188E+03 0.505E+02 -.215E+01 -.187E+03 -.520E+02 0.270E-01 -.138E+01 0.154E+01 0.134E-03 -.429E-02 0.896E-03
0.216E-01 -.752E+02 -.156E+01 0.276E+00 0.751E+02 0.134E+01 -.292E+00 0.104E+00 0.208E+00 -.766E-03 0.115E-03 -.110E-03
0.234E+01 0.189E+03 -.500E+02 -.230E+01 -.188E+03 0.517E+02 -.481E-01 -.142E+01 -.165E+01 0.124E-04 -.355E-02 -.272E-03
-.394E+02 -.424E+03 0.366E+01 0.709E+02 0.442E+03 -.109E+02 -.316E+02 -.175E+02 0.730E+01 0.881E-03 0.293E-02 0.307E-02
0.162E+02 -.629E+03 0.108E+02 -.233E+02 0.650E+03 -.417E+02 0.705E+01 -.208E+02 0.309E+02 -.367E-03 0.124E-01 -.187E-01
-.259E+02 0.616E+03 0.506E+02 0.494E+02 -.637E+03 -.572E+02 -.236E+02 0.209E+02 0.659E+01 0.282E-02 -.484E-02 -.180E-02
-.257E+02 0.611E+03 -.505E+02 0.493E+02 -.632E+03 0.569E+02 -.235E+02 0.205E+02 -.642E+01 0.144E-02 -.585E-02 0.167E-02
-.257E+02 0.617E+03 0.509E+02 0.489E+02 -.638E+03 -.576E+02 -.232E+02 0.214E+02 0.675E+01 0.282E-02 -.584E-02 -.365E-02
-.258E+02 0.616E+03 -.506E+02 0.494E+02 -.637E+03 0.573E+02 -.235E+02 0.210E+02 -.669E+01 0.192E-02 -.623E-02 0.961E-03
-.193E+02 -.651E+03 0.769E+02 0.165E+02 0.663E+03 -.117E+03 0.274E+01 -.121E+02 0.399E+02 0.203E-01 0.644E-02 0.162E-01
0.701E+02 -.228E+03 -.340E+02 -.721E+02 0.225E+03 0.358E+02 0.196E+01 0.288E+01 -.180E+01 -.242E-02 -.755E-03 0.423E-02
0.415E+02 0.107E+03 -.313E+02 -.468E+02 -.108E+03 0.360E+02 0.530E+01 0.738E+00 -.472E+01 0.651E-04 -.701E-03 -.374E-04
0.413E+02 0.107E+03 0.309E+02 -.466E+02 -.107E+03 -.356E+02 0.528E+01 0.781E+00 0.469E+01 0.709E-03 -.680E-03 0.611E-03
0.407E+02 0.106E+03 -.314E+02 -.459E+02 -.107E+03 0.361E+02 0.520E+01 0.649E+00 -.471E+01 0.576E-03 -.710E-03 -.523E-03
0.415E+02 0.107E+03 0.314E+02 -.468E+02 -.107E+03 -.361E+02 0.529E+01 0.726E+00 0.473E+01 0.132E-03 -.708E-03 0.919E-04
0.227E+02 -.106E+03 -.783E+02 -.250E+02 0.107E+03 0.861E+02 0.235E+01 -.675E+00 -.778E+01 0.156E-02 0.882E-03 -.635E-02
-.597E+02 -.129E+03 -.481E+02 0.658E+02 0.131E+03 0.532E+02 -.608E+01 -.248E+01 -.505E+01 0.179E-02 0.804E-03 0.164E-02
0.546E+02 -.768E+02 -.527E+02 -.603E+02 0.783E+02 0.579E+02 0.577E+01 -.154E+01 -.527E+01 -.121E-02 0.913E-03 0.172E-02
-----------------------------------------------------------------------------------------------
0.937E+02 -.284E+02 -.586E+02 0.284E-13 -.597E-12 0.284E-13 -.937E+02 0.284E+02 0.586E+02 0.240E-01 -.592E-02 -.123E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.31335 6.25170 1.96896 -0.001912 0.015117 0.013849
1.31601 8.20303 0.64000 -0.000883 -0.001957 -0.002475
3.22215 6.27206 3.37146 -0.011141 0.005255 0.003994
3.23270 8.23239 4.69528 -0.013990 -0.001847 -0.004616
1.23899 14.18633 1.56171 0.019101 0.007625 -0.010145
2.30934 14.26082 4.07254 -0.004966 0.009057 0.001610
1.30724 11.99274 0.68693 -0.020554 0.017450 -0.011201
3.18035 12.13559 4.71729 0.039065 -0.009968 0.004027
1.30431 10.09851 2.04130 -0.005467 -0.015758 0.023468
1.33941 4.26402 0.65572 0.001258 -0.006029 0.015250
3.24313 10.18756 3.35310 -0.008207 -0.007512 -0.000652
3.25500 4.28449 4.69636 -0.000822 -0.001051 0.003998
5.14039 6.24402 1.98936 0.008447 0.015635 -0.013748
5.13388 8.17934 0.64727 -0.003727 -0.011415 0.015678
7.06338 6.25104 3.36919 0.010060 -0.011448 -0.002759
7.04779 8.18958 4.71270 0.011232 0.009580 -0.012367
0.01804 14.03582 3.54120 0.020922 -0.013556 -0.013758
5.16748 12.08840 0.58417 -0.040483 0.025900 0.029951
7.09879 12.04746 4.66859 0.030839 0.036771 -0.010460
5.13484 10.13745 1.94840 0.003615 0.016935 0.004044
5.17193 4.26914 0.65814 0.007913 0.004996 -0.011026
7.02822 10.10790 3.34664 0.005468 -0.007923 -0.016994
7.08853 4.26517 4.69207 -0.008462 -0.005882 -0.013932
5.35955 13.43002 1.58757 -0.044668 -0.003177 0.032021
6.66456 15.33057 3.88107 -0.018833 0.008688 -0.003359
1.41840 2.95786 1.72994 0.026857 0.004406 -0.031373
3.33650 2.98466 3.61600 0.023492 -0.011863 0.000783
5.24743 2.95766 1.72372 -0.031879 -0.022113 0.039319
7.16335 2.95509 3.62206 0.010524 0.008874 0.021765
3.72287 16.01292 1.84153 -0.038483 -0.020558 -0.013272
2.80601 15.17438 2.36372 -0.018876 -0.023817 0.006018
0.66044 2.88458 2.38429 -0.025596 -0.005562 0.020342
2.57704 2.90480 2.96307 -0.019078 0.000945 -0.011944
4.49232 2.89618 2.38665 0.026954 -0.001658 -0.028705
6.40620 2.88359 2.96633 -0.011111 -0.002560 -0.013849
6.39772 15.38805 4.81850 -0.008707 0.014330 0.001947
4.42641 16.29327 2.45783 0.050944 0.006398 0.046593
4.63466 13.59728 2.22493 0.041156 -0.022307 -0.058024
-----------------------------------------------------------------------------------
total drift: -0.022923 0.027802 -0.018528
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -208.0321718072 eV
energy without entropy= -208.0342038602 energy(sigma->0) = -208.03284916
d Force = 0.1752033E-03[-0.186E-04, 0.369E-03] d Energy = 0.2024641E-03-0.273E-04
d Force = 0.5285000E+01[ 0.528E+01, 0.529E+01] d Ewald = 0.5285003E+01-0.312E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 139( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1399227E-03 (-0.9019306E-02)
number of electron 143.9999848 magnetization
augmentation part -0.5733943 magnetization
free energy = -0.208032306942E+03 energy without entropy= -0.208034337737E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 139( 2) ---------------------------------------
eigenvalue-minimisations : 836
total energy-change (2. order) :-0.2975343E-03 (-0.3366702E-03)
number of electron 143.9999848 magnetization
augmentation part -0.5733795 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8556
0.8556
free energy = -0.208032604476E+03 energy without entropy= -0.208034635029E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 139( 3) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) : 0.1346593E-04 (-0.8052158E-05)
number of electron 143.9999848 magnetization
augmentation part -0.5731488 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3310
1.1662 1.4959
free energy = -0.208032591011E+03 energy without entropy= -0.208034621664E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 139( 4) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.1936838E-05 (-0.8336609E-05)
number of electron 143.9999848 magnetization
augmentation part -0.5731488 magnetization
free energy = -0.208032592947E+03 energy without entropy= -0.208034623672E+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 -88.6214 2 -88.6528 3 -88.6311 4 -88.6654 5 -88.4052
6 -88.3930 7 -88.5425 8 -88.6009 9 -88.5349 10 -89.0135
11 -88.6785 12 -89.0174 13 -88.6100 14 -88.6177 15 -88.6251
16 -88.6349 17 -89.1089 18 -89.1117 19 -88.4998 20 -88.5662
21 -89.0147 22 -88.6130 23 -89.0232 24 -76.0242 25 -76.0062
26 -75.8693 27 -75.8693 28 -75.8492 29 -75.8685 30 -76.9060
31 -32.9059 32 -39.2017 33 -39.1953 34 -39.1805 35 -39.2080
36 -40.1089 37 -40.5852 38 -40.1051
E-fermi : 0.5599 XC(G=0): -5.5977 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3875 2.00000
2 -20.5970 2.00000
3 -20.3173 2.00000
4 -20.2415 2.00000
5 -20.0680 2.00000
6 -20.0611 2.00000
7 -19.5659 2.00000
8 -11.2580 2.00000
9 -10.7856 2.00000
10 -10.2822 2.00000
11 -9.7065 2.00000
12 -9.3598 2.00000
13 -9.2383 2.00000
14 -9.1923 2.00000
15 -8.9774 2.00000
16 -8.8333 2.00000
17 -8.7058 2.00000
18 -8.4789 2.00000
19 -8.1739 2.00000
20 -8.0264 2.00000
21 -8.0191 2.00000
22 -7.8216 2.00000
23 -7.5209 2.00000
24 -7.1783 2.00000
25 -7.0313 2.00000
26 -6.7581 2.00000
27 -6.4905 2.00000
28 -6.2846 2.00000
29 -6.2498 2.00000
30 -5.8970 2.00000
31 -5.6537 2.00000
32 -5.6209 2.00000
33 -5.3373 2.00000
34 -5.2441 2.00000
35 -5.0708 2.00000
36 -4.6596 2.00000
37 -4.6290 2.00000
38 -4.4673 2.00000
39 -4.4157 2.00000
40 -4.0310 2.00000
41 -3.8986 2.00000
42 -3.8929 2.00000
43 -3.8496 2.00000
44 -3.7409 2.00000
45 -3.6296 2.00000
46 -3.5641 2.00000
47 -3.4850 2.00000
48 -3.4668 2.00000
49 -3.3735 2.00000
50 -3.1809 2.00000
51 -2.9705 2.00000
52 -2.9591 2.00000
53 -2.8558 2.00000
54 -2.6173 2.00000
55 -2.4583 2.00000
56 -2.4250 2.00000
57 -2.2092 2.00000
58 -2.1069 2.00000
59 -2.0488 2.00000
60 -1.8924 2.00000
61 -1.6439 2.00000
62 -1.5337 2.00000
63 -1.4542 2.00000
64 -1.4008 2.00000
65 -1.2061 2.00000
66 -1.1252 2.00000
67 -0.8412 2.00000
68 -0.5416 2.00000
69 -0.4547 2.00000
70 -0.2786 2.00000
71 0.0335 2.00126
72 0.3922 1.99857
73 1.4034 -0.00000
74 1.4804 -0.00000
75 1.6335 -0.00000
76 1.6568 -0.00000
77 1.8256 -0.00000
78 1.8724 -0.00000
79 1.9965 -0.00000
80 2.0889 -0.00000
81 2.2146 -0.00000
82 2.4448 -0.00000
83 2.6845 -0.00000
84 2.8562 -0.00000
85 3.0227 -0.00000
86 3.2313 -0.00000
87 3.2986 -0.00000
88 3.3672 -0.00000
89 3.3875 -0.00000
90 3.4474 -0.00000
91 3.6137 -0.00000
92 3.6778 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.3873 2.00000
2 -20.4434 2.00000
3 -20.4346 2.00000
4 -20.3172 2.00000
5 -20.2415 2.00000
6 -19.7111 2.00000
7 -19.7016 2.00000
8 -10.8864 2.00000
9 -10.6727 2.00000
10 -10.4921 2.00000
11 -10.0507 2.00000
12 -9.8924 2.00000
13 -9.4794 2.00000
14 -9.3465 2.00000
15 -9.0226 2.00000
16 -8.6484 2.00000
17 -8.4200 2.00000
18 -8.2647 2.00000
19 -8.2430 2.00000
20 -8.0531 2.00000
21 -7.7825 2.00000
22 -7.4150 2.00000
23 -7.3517 2.00000
24 -7.2141 2.00000
25 -7.0831 2.00000
26 -6.6996 2.00000
27 -6.3919 2.00000
28 -6.3871 2.00000
29 -6.3483 2.00000
30 -6.0024 2.00000
31 -5.7970 2.00000
32 -5.5128 2.00000
33 -5.2739 2.00000
34 -5.0644 2.00000
35 -4.7075 2.00000
36 -4.6066 2.00000
37 -4.2747 2.00000
38 -4.2685 2.00000
39 -4.1995 2.00000
40 -4.0806 2.00000
41 -4.0447 2.00000
42 -3.8610 2.00000
43 -3.7914 2.00000
44 -3.7509 2.00000
45 -3.6616 2.00000
46 -3.6375 2.00000
47 -3.5369 2.00000
48 -3.4651 2.00000
49 -3.2556 2.00000
50 -3.2370 2.00000
51 -2.9740 2.00000
52 -2.8470 2.00000
53 -2.7669 2.00000
54 -2.7166 2.00000
55 -2.5968 2.00000
56 -2.5711 2.00000
57 -2.3481 2.00000
58 -2.1989 2.00000
59 -2.0276 2.00000
60 -2.0257 2.00000
61 -2.0040 2.00000
62 -1.8939 2.00000
63 -1.7451 2.00000
64 -1.5612 2.00000
65 -1.3923 2.00000
66 -1.2099 2.00000
67 -1.1801 2.00000
68 -1.1045 2.00000
69 -1.0599 2.00000
70 -0.7080 2.00000
71 -0.4815 2.00000
72 -0.3764 2.00000
73 1.4326 -0.00000
74 1.5213 -0.00000
75 1.7034 -0.00000
76 1.8345 -0.00000
77 2.1205 -0.00000
78 2.2772 -0.00000
79 2.4162 -0.00000
80 2.8174 -0.00000
81 2.9519 -0.00000
82 3.0289 -0.00000
83 3.2554 -0.00000
84 3.3446 -0.00000
85 3.4799 -0.00000
86 3.5227 -0.00000
87 3.6826 -0.00000
88 3.6862 -0.00000
89 3.8549 -0.00000
90 3.8746 -0.00000
91 3.9678 -0.00000
92 4.2695 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.3871 2.00000
2 -20.5658 2.00000
3 -20.3038 2.00000
4 -20.2531 2.00000
5 -20.0660 2.00000
6 -20.0592 2.00000
7 -19.6089 2.00000
8 -10.8022 2.00000
9 -10.4107 2.00000
10 -10.0055 2.00000
11 -9.6702 2.00000
12 -9.3948 2.00000
13 -9.3023 2.00000
14 -9.2011 2.00000
15 -9.1291 2.00000
16 -9.1153 2.00000
17 -8.9184 2.00000
18 -8.7917 2.00000
19 -8.4760 2.00000
20 -8.2609 2.00000
21 -8.2309 2.00000
22 -7.9105 2.00000
23 -7.6196 2.00000
24 -7.2154 2.00000
25 -7.0940 2.00000
26 -6.9286 2.00000
27 -6.4798 2.00000
28 -6.3338 2.00000
29 -6.1010 2.00000
30 -5.7717 2.00000
31 -5.7405 2.00000
32 -5.7145 2.00000
33 -5.6393 2.00000
34 -5.3983 2.00000
35 -4.9685 2.00000
36 -4.8783 2.00000
37 -4.6917 2.00000
38 -4.5632 2.00000
39 -4.4441 2.00000
40 -4.4374 2.00000
41 -4.3978 2.00000
42 -4.1463 2.00000
43 -3.9497 2.00000
44 -3.7229 2.00000
45 -3.6790 2.00000
46 -3.5427 2.00000
47 -3.4162 2.00000
48 -3.3655 2.00000
49 -3.3022 2.00000
50 -3.0748 2.00000
51 -2.7543 2.00000
52 -2.6747 2.00000
53 -2.6198 2.00000
54 -2.4593 2.00000
55 -2.2649 2.00000
56 -2.0539 2.00000
57 -1.8740 2.00000
58 -1.7436 2.00000
59 -1.6350 2.00000
60 -1.5990 2.00000
61 -1.5401 2.00000
62 -1.2733 2.00000
63 -1.1989 2.00000
64 -1.0838 2.00000
65 -0.9338 2.00000
66 -0.7657 2.00000
67 -0.6820 2.00000
68 -0.6189 2.00000
69 -0.5751 2.00000
70 -0.3637 2.00000
71 -0.2060 2.00000
72 -0.1081 2.00002
73 1.5488 -0.00000
74 1.6276 -0.00000
75 2.1096 -0.00000
76 2.2204 -0.00000
77 2.3311 -0.00000
78 2.4052 -0.00000
79 2.4601 -0.00000
80 2.5199 -0.00000
81 2.6186 -0.00000
82 2.7484 -0.00000
83 2.7994 -0.00000
84 3.0172 -0.00000
85 3.2296 -0.00000
86 3.3412 -0.00000
87 3.4175 -0.00000
88 3.4886 -0.00000
89 3.5735 -0.00000
90 3.8144 -0.00000
91 3.9204 -0.00000
92 3.9717 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.3868 2.00000
2 -20.4195 2.00000
3 -20.4105 2.00000
4 -20.3035 2.00000
5 -20.2530 2.00000
6 -19.7387 2.00000
7 -19.7294 2.00000
8 -10.4728 2.00000
9 -10.2470 2.00000
10 -10.1241 2.00000
11 -9.7710 2.00000
12 -9.7036 2.00000
13 -9.4389 2.00000
14 -9.3297 2.00000
15 -9.1319 2.00000
16 -8.9552 2.00000
17 -8.9129 2.00000
18 -8.8888 2.00000
19 -8.8263 2.00000
20 -8.3364 2.00000
21 -8.3244 2.00000
22 -8.1524 2.00000
23 -7.6421 2.00000
24 -7.1369 2.00000
25 -7.1187 2.00000
26 -6.6120 2.00000
27 -6.3183 2.00000
28 -5.9219 2.00000
29 -5.7104 2.00000
30 -5.6170 2.00000
31 -5.4749 2.00000
32 -5.3426 2.00000
33 -5.3121 2.00000
34 -5.1170 2.00000
35 -4.9145 2.00000
36 -4.7409 2.00000
37 -4.5963 2.00000
38 -4.4970 2.00000
39 -4.3243 2.00000
40 -4.2548 2.00000
41 -4.0558 2.00000
42 -4.0396 2.00000
43 -3.9919 2.00000
44 -3.9575 2.00000
45 -3.7789 2.00000
46 -3.6933 2.00000
47 -3.4417 2.00000
48 -3.3153 2.00000
49 -3.2841 2.00000
50 -3.1451 2.00000
51 -3.0941 2.00000
52 -3.0094 2.00000
53 -2.8708 2.00000
54 -2.7141 2.00000
55 -2.6676 2.00000
56 -2.5197 2.00000
57 -2.3172 2.00000
58 -2.1376 2.00000
59 -2.0523 2.00000
60 -1.9213 2.00000
61 -1.7246 2.00000
62 -1.4934 2.00000
63 -1.4506 2.00000
64 -1.3701 2.00000
65 -1.2428 2.00000
66 -1.0223 2.00000
67 -0.9463 2.00000
68 -0.8460 2.00000
69 -0.6075 2.00000
70 -0.4848 2.00000
71 -0.3590 2.00000
72 -0.0781 2.00006
73 1.7290 -0.00000
74 2.1042 -0.00000
75 2.4673 -0.00000
76 2.5386 -0.00000
77 2.5822 -0.00000
78 2.7502 -0.00000
79 2.7825 -0.00000
80 2.9178 -0.00000
81 3.0428 -0.00000
82 3.1232 -0.00000
83 3.3129 -0.00000
84 3.4739 -0.00000
85 3.5514 -0.00000
86 3.6306 -0.00000
87 3.8102 -0.00000
88 3.9276 -0.00000
89 4.0389 -0.00000
90 4.1209 -0.00000
91 4.1517 -0.00000
92 4.2772 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.049 26.580 0.001 0.001 -0.000 0.002 0.001 -0.000
26.580 37.094 0.001 0.001 -0.000 0.002 0.002 -0.001
0.001 0.001 4.274 -0.000 -0.000 7.969 -0.001 -0.000
0.001 0.001 -0.000 4.274 0.000 -0.001 7.969 0.000
-0.000 -0.000 -0.000 0.000 4.274 -0.000 0.000 7.969
0.002 0.002 7.969 -0.001 -0.000 14.869 -0.001 -0.000
0.001 0.002 -0.001 7.969 0.000 -0.001 14.869 0.000
-0.000 -0.001 -0.000 0.000 7.969 -0.000 0.000 14.868
total augmentation occupancy for first ion, spin component: 1
5.574 -2.088 0.007 0.041 0.009 -0.002 -0.012 -0.004
-2.088 0.895 -0.015 -0.039 -0.004 0.004 0.009 0.002
0.007 -0.015 2.984 0.007 -0.000 -0.669 0.000 0.000
0.041 -0.039 0.007 2.906 -0.004 0.000 -0.653 0.001
0.009 -0.004 -0.000 -0.004 2.909 0.000 0.001 -0.646
-0.002 0.004 -0.669 0.000 0.000 0.158 -0.001 -0.000
-0.012 0.009 0.000 -0.653 0.001 -0.001 0.154 -0.000
-0.004 0.002 0.000 0.001 -0.646 -0.000 -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 54.17790 54.17790 54.17790
Ewald 13330.46514-16079.83537 13318.39816 27.02738 80.37142 -78.58994
Hartree 14780.68114-13559.28101 14666.82471 -7.36978 27.67275 -9.60639
E(xc) -533.96745 -534.93153 -532.96856 0.15542 0.15649 -0.13618
Local -29913.44871 27804.96934-29762.12312 -14.84864 -92.86123 76.50448
n-local 696.32912 693.74830 687.26182 0.56845 0.31090 -4.52784
augment -87.19734 -83.33940 -86.34627 -0.36567 -0.73367 1.09140
Kinetic 1675.32070 1699.61182 1650.02931 -5.07285 -14.66587 15.22460
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.3605011 -4.8799422 -4.7460487 0.0942949 0.2507946 -0.0398787
in kB 3.5962574 -7.4346622 -7.2306735 0.1436596 0.3820892 -0.0607557
external PRESSURE = -3.6896928 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
-----------------------------------------------------------------------------------------------
0.325E+00 0.926E+02 0.317E+01 -.243E+00 -.930E+02 -.343E+01 -.838E-01 0.341E+00 0.268E+00 -.599E-04 -.176E-02 -.722E-05
-.681E+00 0.995E+01 0.221E-01 0.691E+00 -.989E+01 -.145E+00 -.969E-02 -.553E-01 0.122E+00 0.997E-04 -.801E-03 0.108E-03
0.869E+00 0.909E+02 -.356E+01 -.788E+00 -.913E+02 0.368E+01 -.920E-01 0.402E+00 -.118E+00 -.737E-04 -.165E-02 0.281E-04
0.812E+00 0.753E+01 0.201E+01 -.701E+00 -.760E+01 -.153E+01 -.126E+00 0.641E-01 -.480E+00 0.879E-04 -.713E-03 0.804E-04
0.209E+02 -.318E+03 0.349E+02 -.200E+02 0.319E+03 -.330E+02 -.908E+00 -.171E+01 -.192E+01 -.144E-02 0.148E-02 0.488E-03
-.144E+02 -.322E+03 -.404E+02 0.132E+02 0.324E+03 0.382E+02 0.118E+01 -.219E+01 0.219E+01 -.107E-03 0.199E-02 -.155E-03
-.280E+01 -.169E+03 -.917E+01 0.312E+01 0.168E+03 0.818E+01 -.337E+00 0.305E+00 0.981E+00 0.113E-03 0.880E-03 0.369E-03
-.398E+01 -.183E+03 0.138E+02 0.368E+01 0.183E+03 -.117E+02 0.329E+00 0.379E+00 -.200E+01 0.338E-03 0.919E-03 0.159E-03
-.209E+01 -.760E+02 -.125E+01 0.197E+01 0.766E+02 0.938E+00 0.104E+00 -.687E+00 0.328E+00 0.127E-03 -.185E-03 -.119E-03
0.276E+01 0.189E+03 0.503E+02 -.274E+01 -.188E+03 -.520E+02 -.282E-01 -.145E+01 0.168E+01 -.333E-03 -.328E-02 0.229E-03
0.222E+00 -.844E+02 -.257E+01 -.475E+00 0.840E+02 0.208E+01 0.251E+00 0.391E+00 0.494E+00 0.279E-03 0.106E-04 -.136E-03
0.273E+01 0.187E+03 -.505E+02 -.275E+01 -.186E+03 0.522E+02 0.224E-01 -.128E+01 -.171E+01 -.504E-04 -.295E-02 0.863E-04
0.186E+00 0.933E+02 0.269E+01 -.209E+00 -.935E+02 -.296E+01 0.302E-01 0.304E+00 0.263E+00 0.158E-03 -.173E-02 0.125E-03
0.780E+00 0.129E+02 -.114E+01 -.747E+00 -.127E+02 0.742E+00 -.349E-01 -.170E+00 0.408E+00 0.203E-03 -.561E-03 0.210E-04
-.347E+00 0.929E+02 -.292E+01 0.308E+00 -.932E+02 0.319E+01 0.457E-01 0.315E+00 -.280E+00 0.183E-03 -.184E-02 -.335E-04
-.952E+00 0.115E+02 0.499E+00 0.761E+00 -.113E+02 -.334E+00 0.200E+00 -.164E+00 -.177E+00 0.224E-03 -.852E-03 0.573E-04
-.367E+02 -.250E+03 0.129E+02 0.400E+02 0.248E+03 -.127E+02 -.333E+01 0.164E+01 -.148E+00 -.260E-02 0.598E-02 -.117E-03
0.131E+02 -.120E+03 0.500E+02 -.132E+02 0.119E+03 -.506E+02 0.169E-01 0.122E+01 0.687E+00 -.184E-03 0.727E-03 0.210E-03
-.133E+01 -.167E+03 0.676E+01 0.135E+01 0.168E+03 -.601E+01 -.535E-02 -.376E+00 -.762E+00 -.215E-03 0.760E-03 0.843E-04
0.272E+01 -.712E+02 -.105E+01 -.261E+01 0.717E+02 0.835E+00 -.109E+00 -.476E+00 0.215E+00 0.617E-04 0.108E-03 -.146E-03
0.210E+01 0.188E+03 0.504E+02 -.212E+01 -.187E+03 -.520E+02 0.255E-01 -.139E+01 0.155E+01 0.364E-03 -.538E-02 0.167E-02
0.224E-01 -.752E+02 -.159E+01 0.275E+00 0.751E+02 0.136E+01 -.291E+00 0.110E+00 0.214E+00 0.246E-04 -.170E-03 -.298E-03
0.236E+01 0.189E+03 -.501E+02 -.232E+01 -.187E+03 0.517E+02 -.493E-01 -.141E+01 -.165E+01 0.916E-04 -.438E-02 -.865E-03
-.396E+02 -.424E+03 0.377E+01 0.712E+02 0.442E+03 -.110E+02 -.316E+02 -.174E+02 0.725E+01 0.325E-02 0.770E-03 -.393E-02
0.161E+02 -.629E+03 0.107E+02 -.232E+02 0.650E+03 -.417E+02 0.706E+01 -.208E+02 0.310E+02 0.988E-03 0.392E-02 -.836E-03
-.258E+02 0.616E+03 0.504E+02 0.493E+02 -.637E+03 -.570E+02 -.235E+02 0.209E+02 0.657E+01 -.518E-02 -.446E-02 0.289E-02
-.257E+02 0.611E+03 -.505E+02 0.492E+02 -.632E+03 0.569E+02 -.236E+02 0.205E+02 -.640E+01 -.181E-02 -.261E-02 -.110E-02
-.259E+02 0.617E+03 0.509E+02 0.491E+02 -.638E+03 -.577E+02 -.233E+02 0.214E+02 0.679E+01 0.215E-02 -.511E-02 -.317E-03
-.258E+02 0.616E+03 -.505E+02 0.493E+02 -.637E+03 0.572E+02 -.235E+02 0.210E+02 -.670E+01 -.218E-02 -.432E-02 -.131E-02
-.192E+02 -.651E+03 0.768E+02 0.165E+02 0.663E+03 -.117E+03 0.271E+01 -.121E+02 0.399E+02 -.216E-02 0.127E-02 0.265E-02
0.701E+02 -.228E+03 -.340E+02 -.721E+02 0.225E+03 0.358E+02 0.197E+01 0.289E+01 -.180E+01 -.325E-02 -.207E-02 0.286E-02
0.414E+02 0.107E+03 -.312E+02 -.466E+02 -.108E+03 0.359E+02 0.527E+01 0.737E+00 -.470E+01 -.197E-03 -.664E-03 -.520E-04
0.413E+02 0.107E+03 0.308E+02 -.466E+02 -.107E+03 -.355E+02 0.527E+01 0.782E+00 0.468E+01 0.458E-04 -.587E-03 0.616E-04
0.409E+02 0.106E+03 -.315E+02 -.461E+02 -.107E+03 0.363E+02 0.523E+01 0.652E+00 -.473E+01 0.180E-02 -.672E-03 -.148E-02
0.414E+02 0.107E+03 0.314E+02 -.467E+02 -.107E+03 -.361E+02 0.528E+01 0.727E+00 0.472E+01 0.216E-03 -.660E-03 0.134E-03
0.226E+02 -.106E+03 -.783E+02 -.249E+02 0.107E+03 0.861E+02 0.234E+01 -.682E+00 -.777E+01 0.962E-03 0.425E-03 -.322E-02
-.596E+02 -.129E+03 -.480E+02 0.656E+02 0.131E+03 0.531E+02 -.606E+01 -.247E+01 -.504E+01 0.201E-02 0.937E-03 0.202E-02
0.548E+02 -.769E+02 -.526E+02 -.606E+02 0.784E+02 0.579E+02 0.580E+01 -.155E+01 -.527E+01 0.131E-03 0.230E-03 0.255E-03
-----------------------------------------------------------------------------------------------
0.938E+02 -.285E+02 -.586E+02 -.639E-13 -.284E-12 0.000E+00 -.938E+02 0.285E+02 0.586E+02 -.591E-02 -.270E-01 0.472E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.31318 6.25165 1.96879 -0.000986 0.013262 0.014839
1.31513 8.20304 0.63983 0.000779 -0.001365 0.000222
3.22201 6.27166 3.37155 -0.010447 0.006869 0.001118
3.23200 8.23216 4.69524 -0.014979 -0.001789 -0.003782
1.23991 14.18719 1.56137 0.020070 0.005591 -0.008267
2.30826 14.26175 4.07402 -0.002975 0.000712 0.003036
1.30692 11.99328 0.68705 -0.014176 0.015825 -0.011312
3.18066 12.13568 4.71748 0.027759 -0.007115 0.001901
1.30365 10.09867 2.04135 -0.006197 -0.016025 0.019027
1.33950 4.26367 0.65555 0.000962 0.003661 0.009787
3.24233 10.18750 3.35288 -0.001656 -0.006261 0.002759
3.25506 4.28412 4.69637 -0.000376 -0.002013 0.001656
5.14031 6.24370 1.98910 0.007911 0.014362 -0.009548
5.13313 8.17911 0.64757 -0.000774 -0.008716 0.011610
7.06327 6.25070 3.36922 0.007910 -0.008735 -0.005060
7.04708 8.18943 4.71266 0.009977 0.008601 -0.011458
0.01728 14.03609 3.54045 0.022387 -0.007082 -0.018367
5.16709 12.08828 0.58442 -0.027484 0.035632 0.031598
7.09907 12.04815 4.66842 0.021257 0.030032 -0.006582
5.13459 10.13745 1.94849 -0.001792 0.015621 0.005183
5.17220 4.26877 0.65782 0.003711 0.001038 -0.003300
7.02766 10.10777 3.34676 0.007591 -0.004546 -0.015537
7.08855 4.26488 4.69190 -0.005170 -0.000790 -0.007867
5.35933 13.43015 1.58838 -0.008296 -0.021199 -0.007920
6.66404 15.33168 3.87901 -0.017057 -0.002934 0.026412
1.41917 2.95782 1.72930 -0.006194 -0.006847 0.004194
3.33702 2.98422 3.61615 0.005778 -0.011234 -0.007760
5.24737 2.95707 1.72381 0.002537 -0.009358 0.007432
7.16387 2.95484 3.62242 -0.003785 0.002354 -0.001505
3.72453 16.01258 1.84316 -0.026288 -0.018685 0.012875
2.80663 15.17449 2.36565 -0.006355 -0.009584 -0.003723
0.66053 2.88430 2.38443 0.002053 -0.002693 -0.001766
2.57732 2.90406 2.96289 -0.005724 0.003693 -0.001579
4.49321 2.89550 2.38610 -0.001168 -0.002910 -0.006121
6.40659 2.88309 2.96614 -0.000434 -0.001444 -0.003633
6.39778 15.39007 4.81686 -0.004406 0.013461 -0.014474
4.42887 16.29276 2.46009 0.019468 -0.006731 0.021058
4.63357 13.59813 2.22295 0.006569 -0.012660 -0.025145
-----------------------------------------------------------------------------------
total drift: -0.025663 0.029063 -0.020274
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -208.0325929473 eV
energy without entropy= -208.0346236716 energy(sigma->0) = -208.03326986
d Force = 0.3738832E-03[ 0.197E-03, 0.551E-03] d Energy = 0.4211401E-03-0.473E-04
d Force = 0.3200654E+01[ 0.320E+01, 0.320E+01] d Ewald = 0.3200654E+01 0.425E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000421 1 .order -0.000374 -0.000551 -0.000197
(g-gl).g = 0.127E-02 g.g = 0.198E-02 gl.gl = 0.137E-02
g(Force) = 0.198E-02 g(Stress)= 0.000E+00 ortho =-0.405E-04
gamma = 0.92392
trial = 0.28297
opt step = 0.36095 (harmonic = 0.44074) maximal distance =0.00314195
next E = -208.032621 (d E = -0.00045)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 140( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.4992658E-04 (-0.7063295E-03)
number of electron 143.9999848 magnetization
augmentation part -0.5736226 magnetization
free energy = -0.208032640937E+03 energy without entropy= -0.208034671305E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 140( 2) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.2070900E-04 (-0.2766540E-04)
number of electron 143.9999848 magnetization
augmentation part -0.5734970 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9150
0.9150
free energy = -0.208032661646E+03 energy without entropy= -0.208034691934E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 140( 3) ---------------------------------------
eigenvalue-minimisations : 452
total energy-change (2. order) : 0.4672256E-06 (-0.1255482E-05)
number of electron 143.9999848 magnetization
augmentation part -0.5734970 magnetization
free energy = -0.208032661179E+03 energy without entropy= -0.208034691514E+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 -88.6211 2 -88.6525 3 -88.6308 4 -88.6651 5 -88.4051
6 -88.3930 7 -88.5421 8 -88.6006 9 -88.5345 10 -89.0132
11 -88.6782 12 -89.0171 13 -88.6098 14 -88.6174 15 -88.6248
16 -88.6346 17 -89.1089 18 -89.1116 19 -88.4994 20 -88.5660
21 -89.0148 22 -88.6127 23 -89.0231 24 -76.0228 25 -76.0131
26 -75.8702 27 -75.8686 28 -75.8530 29 -75.8714 30 -76.9009
31 -32.9050 32 -39.1990 33 -39.1937 34 -39.1844 35 -39.2074
36 -40.1080 37 -40.5814 38 -40.1081
E-fermi : 0.5602 XC(G=0): -5.5969 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3827 2.00000
2 -20.5976 2.00000
3 -20.3186 2.00000
4 -20.2433 2.00000
5 -20.0681 2.00000
6 -20.0624 2.00000
7 -19.5668 2.00000
8 -11.2576 2.00000
9 -10.7851 2.00000
10 -10.2817 2.00000
11 -9.7054 2.00000
12 -9.3576 2.00000
13 -9.2379 2.00000
14 -9.1919 2.00000
15 -8.9775 2.00000
16 -8.8331 2.00000
17 -8.7059 2.00000
18 -8.4794 2.00000
19 -8.1736 2.00000
20 -8.0265 2.00000
21 -8.0197 2.00000
22 -7.8214 2.00000
23 -7.5206 2.00000
24 -7.1783 2.00000
25 -7.0311 2.00000
26 -6.7578 2.00000
27 -6.4908 2.00000
28 -6.2844 2.00000
29 -6.2502 2.00000
30 -5.8965 2.00000
31 -5.6537 2.00000
32 -5.6204 2.00000
33 -5.3368 2.00000
34 -5.2437 2.00000
35 -5.0714 2.00000
36 -4.6590 2.00000
37 -4.6266 2.00000
38 -4.4678 2.00000
39 -4.4155 2.00000
40 -4.0315 2.00000
41 -3.8993 2.00000
42 -3.8935 2.00000
43 -3.8496 2.00000
44 -3.7419 2.00000
45 -3.6297 2.00000
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47 -3.4855 2.00000
48 -3.4674 2.00000
49 -3.3735 2.00000
50 -3.1807 2.00000
51 -2.9702 2.00000
52 -2.9587 2.00000
53 -2.8562 2.00000
54 -2.6172 2.00000
55 -2.4579 2.00000
56 -2.4247 2.00000
57 -2.2089 2.00000
58 -2.1066 2.00000
59 -2.0487 2.00000
60 -1.8927 2.00000
61 -1.6439 2.00000
62 -1.5334 2.00000
63 -1.4538 2.00000
64 -1.4010 2.00000
65 -1.2062 2.00000
66 -1.1253 2.00000
67 -0.8408 2.00000
68 -0.5412 2.00000
69 -0.4545 2.00000
70 -0.2784 2.00000
71 0.0336 2.00125
72 0.3925 1.99857
73 1.4038 -0.00000
74 1.4807 -0.00000
75 1.6338 -0.00000
76 1.6571 -0.00000
77 1.8258 -0.00000
78 1.8726 -0.00000
79 1.9968 -0.00000
80 2.0890 -0.00000
81 2.2147 -0.00000
82 2.4449 -0.00000
83 2.6847 -0.00000
84 2.8562 -0.00000
85 3.0230 -0.00000
86 3.2314 -0.00000
87 3.2988 -0.00000
88 3.3675 -0.00000
89 3.3878 -0.00000
90 3.4477 -0.00000
91 3.6137 -0.00000
92 3.6780 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.3825 2.00000
2 -20.4429 2.00000
3 -20.4363 2.00000
4 -20.3185 2.00000
5 -20.2433 2.00000
6 -19.7118 2.00000
7 -19.7026 2.00000
8 -10.8858 2.00000
9 -10.6724 2.00000
10 -10.4915 2.00000
11 -10.0507 2.00000
12 -9.8915 2.00000
13 -9.4767 2.00000
14 -9.3465 2.00000
15 -9.0223 2.00000
16 -8.6481 2.00000
17 -8.4205 2.00000
18 -8.2641 2.00000
19 -8.2445 2.00000
20 -8.0527 2.00000
21 -7.7825 2.00000
22 -7.4145 2.00000
23 -7.3515 2.00000
24 -7.2140 2.00000
25 -7.0830 2.00000
26 -6.6994 2.00000
27 -6.3922 2.00000
28 -6.3870 2.00000
29 -6.3482 2.00000
30 -6.0020 2.00000
31 -5.7975 2.00000
32 -5.5115 2.00000
33 -5.2746 2.00000
34 -5.0635 2.00000
35 -4.7076 2.00000
36 -4.6037 2.00000
37 -4.2748 2.00000
38 -4.2696 2.00000
39 -4.1991 2.00000
40 -4.0814 2.00000
41 -4.0453 2.00000
42 -3.8609 2.00000
43 -3.7923 2.00000
44 -3.7511 2.00000
45 -3.6618 2.00000
46 -3.6382 2.00000
47 -3.5371 2.00000
48 -3.4651 2.00000
49 -3.2557 2.00000
50 -3.2376 2.00000
51 -2.9738 2.00000
52 -2.8465 2.00000
53 -2.7667 2.00000
54 -2.7166 2.00000
55 -2.5967 2.00000
56 -2.5710 2.00000
57 -2.3479 2.00000
58 -2.1987 2.00000
59 -2.0275 2.00000
60 -2.0255 2.00000
61 -2.0038 2.00000
62 -1.8937 2.00000
63 -1.7450 2.00000
64 -1.5615 2.00000
65 -1.3920 2.00000
66 -1.2101 2.00000
67 -1.1800 2.00000
68 -1.1044 2.00000
69 -1.0597 2.00000
70 -0.7082 2.00000
71 -0.4810 2.00000
72 -0.3760 2.00000
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band No. band energies occupation
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k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
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2 -20.4190 2.00000
3 -20.4122 2.00000
4 -20.3047 2.00000
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6 -19.7394 2.00000
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92 4.2774 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.049 26.580 0.001 0.001 -0.000 0.002 0.001 -0.000
26.580 37.094 0.001 0.001 -0.000 0.002 0.002 -0.001
0.001 0.001 4.274 -0.000 -0.000 7.969 -0.001 -0.000
0.001 0.001 -0.000 4.274 0.000 -0.001 7.969 0.000
-0.000 -0.000 -0.000 0.000 4.274 -0.000 0.000 7.969
0.002 0.002 7.969 -0.001 -0.000 14.869 -0.001 -0.000
0.001 0.002 -0.001 7.969 0.000 -0.001 14.869 0.000
-0.000 -0.001 -0.000 0.000 7.969 -0.000 0.000 14.868
total augmentation occupancy for first ion, spin component: 1
5.573 -2.087 0.007 0.041 0.008 -0.002 -0.012 -0.004
-2.087 0.895 -0.015 -0.039 -0.004 0.004 0.009 0.002
0.007 -0.015 2.983 0.007 -0.000 -0.669 0.000 0.000
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0.008 -0.004 -0.000 -0.004 2.909 0.000 0.001 -0.646
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-0.004 0.002 0.000 0.001 -0.646 -0.000 -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 54.17790 54.17790 54.17790
Ewald 13329.68759-16078.97704 13317.43545 26.91862 80.41809 -78.47312
Hartree 14779.80867-13558.35563 14665.87222 -7.40658 27.72205 -9.53181
E(xc) -533.96179 -534.92584 -532.96308 0.15514 0.15689 -0.13637
Local -29911.77899 27803.19755-29760.20731 -14.71652 -92.95454 76.30713
n-local 696.32322 693.74220 687.25345 0.56760 0.30558 -4.51478
augment -87.19648 -83.33747 -86.34372 -0.36466 -0.73355 1.09096
Kinetic 1675.30953 1699.60341 1650.04168 -5.05982 -14.66709 15.20896
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.3696630 -4.8749150 -4.7334195 0.0937836 0.2474504 -0.0490219
in kB 3.6102157 -7.4270031 -7.2114327 0.1428806 0.3769942 -0.0746856
external PRESSURE = -3.6760734 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
-----------------------------------------------------------------------------------------------
0.323E+00 0.926E+02 0.317E+01 -.241E+00 -.930E+02 -.343E+01 -.833E-01 0.341E+00 0.269E+00 -.572E-04 0.298E-03 0.244E-04
-.683E+00 0.994E+01 0.190E-01 0.693E+00 -.988E+01 -.143E+00 -.838E-02 -.548E-01 0.124E+00 0.213E-03 0.382E-03 0.121E-03
0.867E+00 0.909E+02 -.356E+01 -.787E+00 -.913E+02 0.368E+01 -.915E-01 0.402E+00 -.119E+00 0.110E-03 0.573E-03 -.331E-04
0.810E+00 0.753E+01 0.201E+01 -.700E+00 -.759E+01 -.154E+01 -.125E+00 0.646E-01 -.480E+00 0.250E-03 0.401E-03 -.680E-04
0.209E+02 -.318E+03 0.349E+02 -.200E+02 0.319E+03 -.330E+02 -.908E+00 -.171E+01 -.192E+01 0.418E-03 -.906E-03 0.391E-03
-.144E+02 -.322E+03 -.404E+02 0.132E+02 0.324E+03 0.382E+02 0.118E+01 -.219E+01 0.220E+01 -.255E-03 -.148E-02 -.366E-03
-.280E+01 -.168E+03 -.917E+01 0.312E+01 0.168E+03 0.818E+01 -.335E+00 0.304E+00 0.982E+00 -.126E-03 -.575E-03 -.207E-04
-.397E+01 -.183E+03 0.138E+02 0.367E+01 0.183E+03 -.118E+02 0.326E+00 0.381E+00 -.201E+01 -.543E-03 -.504E-03 -.380E-03
-.209E+01 -.760E+02 -.124E+01 0.197E+01 0.766E+02 0.932E+00 0.104E+00 -.687E+00 0.325E+00 0.165E-03 0.106E-03 -.111E-03
0.278E+01 0.189E+03 0.503E+02 -.275E+01 -.188E+03 -.520E+02 -.297E-01 -.144E+01 0.168E+01 -.737E-03 0.264E-03 0.251E-03
0.221E+00 -.844E+02 -.257E+01 -.474E+00 0.840E+02 0.208E+01 0.253E+00 0.392E+00 0.496E+00 0.139E-04 -.606E-05 0.167E-03
0.273E+01 0.187E+03 -.505E+02 -.275E+01 -.186E+03 0.522E+02 0.238E-01 -.128E+01 -.171E+01 -.464E-04 0.377E-03 -.220E-05
0.187E+00 0.933E+02 0.269E+01 -.210E+00 -.935E+02 -.296E+01 0.300E-01 0.302E+00 0.263E+00 0.205E-03 0.278E-03 0.110E-04
0.784E+00 0.128E+02 -.114E+01 -.750E+00 -.127E+02 0.740E+00 -.344E-01 -.169E+00 0.408E+00 0.217E-03 0.306E-03 -.958E-04
-.347E+00 0.929E+02 -.292E+01 0.308E+00 -.932E+02 0.319E+01 0.454E-01 0.315E+00 -.279E+00 0.408E-04 0.257E-03 0.142E-03
-.946E+00 0.115E+02 0.502E+00 0.755E+00 -.113E+02 -.336E+00 0.198E+00 -.165E+00 -.177E+00 0.122E-03 0.259E-03 -.156E-03
-.367E+02 -.250E+03 0.128E+02 0.400E+02 0.248E+03 -.127E+02 -.334E+01 0.165E+01 -.147E+00 0.157E-02 -.234E-02 0.422E-03
0.131E+02 -.120E+03 0.500E+02 -.132E+02 0.119E+03 -.506E+02 0.215E-01 0.123E+01 0.690E+00 0.441E-03 -.517E-03 -.186E-03
-.132E+01 -.167E+03 0.676E+01 0.135E+01 0.168E+03 -.600E+01 -.865E-02 -.377E+00 -.762E+00 0.507E-03 -.927E-03 0.284E-04
0.272E+01 -.712E+02 -.104E+01 -.262E+01 0.717E+02 0.835E+00 -.110E+00 -.476E+00 0.215E+00 0.188E-03 -.260E-03 -.109E-04
0.209E+01 0.188E+03 0.504E+02 -.212E+01 -.187E+03 -.519E+02 0.247E-01 -.140E+01 0.156E+01 0.425E-03 0.760E-03 -.204E-03
0.229E-01 -.752E+02 -.161E+01 0.275E+00 0.751E+02 0.137E+01 -.290E+00 0.112E+00 0.217E+00 0.321E-03 0.149E-03 0.325E-03
0.237E+01 0.189E+03 -.501E+02 -.233E+01 -.187E+03 0.517E+02 -.502E-01 -.140E+01 -.164E+01 -.216E-03 0.367E-03 0.587E-04
-.396E+02 -.424E+03 0.380E+01 0.713E+02 0.442E+03 -.110E+02 -.317E+02 -.174E+02 0.724E+01 0.427E-02 -.435E-02 -.931E-02
0.161E+02 -.629E+03 0.107E+02 -.232E+02 0.650E+03 -.416E+02 0.706E+01 -.208E+02 0.310E+02 0.431E-02 -.851E-02 0.199E-01
-.257E+02 0.616E+03 0.504E+02 0.493E+02 -.637E+03 -.570E+02 -.235E+02 0.209E+02 0.655E+01 -.950E-02 -.176E-02 0.785E-02
-.256E+02 0.611E+03 -.505E+02 0.492E+02 -.632E+03 0.568E+02 -.236E+02 0.205E+02 -.640E+01 -.552E-02 0.254E-02 -.224E-02
-.259E+02 0.617E+03 0.510E+02 0.492E+02 -.638E+03 -.578E+02 -.233E+02 0.213E+02 0.681E+01 0.354E-02 0.592E-02 -.283E-02
-.258E+02 0.616E+03 -.505E+02 0.493E+02 -.637E+03 0.572E+02 -.235E+02 0.210E+02 -.670E+01 -.494E-02 0.735E-03 -.503E-02
-.192E+02 -.651E+03 0.768E+02 0.165E+02 0.663E+03 -.117E+03 0.271E+01 -.121E+02 0.399E+02 -.170E-01 -.458E-03 -.129E-01
0.701E+02 -.228E+03 -.340E+02 -.721E+02 0.225E+03 0.358E+02 0.197E+01 0.289E+01 -.181E+01 -.278E-03 0.677E-04 -.213E-02
0.413E+02 0.107E+03 -.312E+02 -.466E+02 -.108E+03 0.359E+02 0.527E+01 0.737E+00 -.469E+01 0.102E-03 -.470E-04 -.355E-03
0.413E+02 0.107E+03 0.308E+02 -.466E+02 -.107E+03 -.355E+02 0.527E+01 0.782E+00 0.468E+01 -.188E-03 0.702E-04 0.197E-03
0.409E+02 0.106E+03 -.316E+02 -.461E+02 -.107E+03 0.363E+02 0.523E+01 0.653E+00 -.474E+01 -.653E-03 0.180E-03 0.559E-03
0.414E+02 0.107E+03 0.314E+02 -.467E+02 -.107E+03 -.361E+02 0.527E+01 0.727E+00 0.472E+01 0.197E-03 0.104E-03 0.853E-04
0.226E+02 -.106E+03 -.783E+02 -.249E+02 0.107E+03 0.861E+02 0.234E+01 -.684E+00 -.777E+01 0.185E-03 -.629E-03 0.158E-02
-.595E+02 -.129E+03 -.480E+02 0.656E+02 0.131E+03 0.530E+02 -.606E+01 -.246E+01 -.503E+01 -.129E-02 0.405E-04 -.952E-03
0.549E+02 -.769E+02 -.526E+02 -.607E+02 0.784E+02 0.578E+02 0.581E+01 -.156E+01 -.527E+01 -.443E-03 -.340E-03 0.891E-04
-----------------------------------------------------------------------------------------------
0.938E+02 -.285E+02 -.587E+02 0.355E-13 0.668E-12 -.568E-13 -.938E+02 0.286E+02 0.586E+02 -.239E-01 -.916E-02 -.525E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.31314 6.25164 1.96874 -0.001118 0.012916 0.015111
1.31489 8.20304 0.63978 0.001587 -0.000917 0.000826
3.22198 6.27155 3.37158 -0.010644 0.007451 0.000407
3.23181 8.23210 4.69523 -0.014878 -0.001215 -0.003728
1.24016 14.18743 1.56128 0.018987 0.005483 -0.007620
2.30796 14.26201 4.07442 -0.003469 -0.002022 0.004048
1.30683 11.99343 0.68708 -0.012461 0.015284 -0.011069
3.18075 12.13571 4.71753 0.024310 -0.006139 0.001525
1.30346 10.09872 2.04137 -0.006788 -0.015961 0.017878
1.33952 4.26358 0.65550 0.000829 0.006623 0.008519
3.24212 10.18748 3.35281 -0.000261 -0.005762 0.003644
3.25508 4.28402 4.69637 -0.000107 -0.004743 0.001008
5.14029 6.24361 1.98903 0.007453 0.014221 -0.008359
5.13292 8.17905 0.64765 -0.000308 -0.007878 0.010475
7.06324 6.25061 3.36922 0.007388 -0.007776 -0.005688
7.04689 8.18939 4.71265 0.007438 0.007722 -0.010232
0.01707 14.03617 3.54024 0.022926 -0.004533 -0.020214
5.16698 12.08825 0.58449 -0.024381 0.038522 0.032091
7.09915 12.04834 4.66838 0.017693 0.028433 -0.005640
5.13452 10.13745 1.94851 -0.003140 0.015320 0.005366
5.17228 4.26867 0.65773 0.001872 -0.001762 -0.001980
7.02750 10.10773 3.34680 0.008144 -0.003197 -0.015099
7.08856 4.26480 4.69185 -0.004371 0.000605 -0.006219
5.35927 13.43019 1.58860 -0.002063 -0.026635 -0.015642
6.66390 15.33198 3.87844 -0.021348 0.004148 0.015287
1.41939 2.95781 1.72912 -0.011373 -0.009919 0.010300
3.33717 2.98410 3.61619 0.004084 -0.013048 -0.009240
5.24735 2.95691 1.72383 0.007612 -0.011936 0.002860
7.16401 2.95477 3.62251 -0.004099 -0.000930 -0.004427
3.72498 16.01249 1.84361 -0.013448 -0.019119 0.027698
2.80680 15.17452 2.36618 -0.003090 -0.005852 -0.004359
0.66056 2.88422 2.38446 0.009324 -0.001753 -0.007782
2.57740 2.90386 2.96284 -0.002247 0.004529 0.001238
4.49346 2.89531 2.38595 -0.008024 -0.003405 -0.000661
6.40670 2.88296 2.96609 0.002514 -0.001126 -0.000535
6.39779 15.39063 4.81641 -0.003965 0.013954 -0.019094
4.42955 16.29262 2.46071 0.012265 -0.009782 0.015979
4.63326 13.59836 2.22240 -0.002843 -0.009801 -0.016674
-----------------------------------------------------------------------------------
total drift: -0.013627 0.021766 -0.020541
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -208.0326611789 eV
energy without entropy= -208.0346915140 energy(sigma->0) = -208.03333796
d Force = 0.5760244E-04[ 0.609E-04, 0.543E-04] d Energy = 0.6823152E-04-0.106E-04
d Force = 0.8819355E+00[ 0.882E+00, 0.882E+00] d Ewald = 0.8819355E+00 0.461E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 141( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.5095137E-05 (-0.2703648E-02)
number of electron 143.9999847 magnetization
augmentation part -0.5736474 magnetization
free energy = -0.208032656551E+03 energy without entropy= -0.208034686237E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 141( 2) ---------------------------------------
eigenvalue-minimisations : 852
total energy-change (2. order) :-0.8083961E-04 (-0.9249909E-04)
number of electron 143.9999847 magnetization
augmentation part -0.5737700 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9065
0.9065
free energy = -0.208032737391E+03 energy without entropy= -0.208034766944E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 141( 3) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) : 0.3434387E-05 (-0.2170265E-05)
number of electron 143.9999847 magnetization
augmentation part -0.5737700 magnetization
free energy = -0.208032733956E+03 energy without entropy= -0.208034763567E+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 -88.6208 2 -88.6523 3 -88.6305 4 -88.6650 5 -88.4051
6 -88.3932 7 -88.5418 8 -88.6006 9 -88.5344 10 -89.0126
11 -88.6781 12 -89.0166 13 -88.6098 14 -88.6174 15 -88.6248
16 -88.6345 17 -89.1091 18 -89.1118 19 -88.4995 20 -88.5659
21 -89.0153 22 -88.6127 23 -89.0232 24 -76.0225 25 -76.0130
26 -75.8708 27 -75.8672 28 -75.8539 29 -75.8729 30 -76.8988
31 -32.9044 32 -39.1934 33 -39.1905 34 -39.1914 35 -39.2055
36 -40.1050 37 -40.5743 38 -40.1147
E-fermi : 0.5605 XC(G=0): -5.5964 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3775 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 54.17790 54.17790 54.17790
Ewald 13328.13284-16077.26022 13315.50974 26.70105 80.51129 -78.23900
Hartree 14778.17086-13556.66731 14664.08484 -7.47670 27.81503 -9.38923
E(xc) -533.95426 -534.91839 -532.95624 0.15454 0.15779 -0.13659
Local -29908.56818 27799.80506-29756.51905 -14.46713 -93.13549 75.92032
n-local 696.32742 693.74002 687.24728 0.56807 0.29360 -4.49347
augment -87.19952 -83.33859 -86.34257 -0.36301 -0.73333 1.08958
Kinetic 1675.25863 1699.55776 1650.04040 -5.03541 -14.67010 15.17390
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.3456831 -4.9037730 -4.7577084 0.0814053 0.2387968 -0.0744978
in kB 3.5736820 -7.4709687 -7.2484372 0.1240222 0.3638104 -0.1134985
external PRESSURE = -3.7152413 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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-----------------------------------------------------------------------------------------------
0.939E+02 -.286E+02 -.586E+02 0.639E-13 0.327E-12 -.497E-13 -.939E+02 0.286E+02 0.586E+02 -.480E-01 -.152E-01 -.108E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.31304 6.25162 1.96865 -0.000506 0.011925 0.015594
1.31441 8.20304 0.63969 0.004075 -0.000367 0.002056
3.22190 6.27134 3.37163 -0.010199 0.008370 -0.001196
3.23143 8.23198 4.69521 -0.013750 -0.000398 -0.003746
1.24066 14.18790 1.56109 0.018135 0.004867 -0.005906
2.30736 14.26253 4.07523 -0.002202 -0.004886 0.004959
1.30665 11.99373 0.68715 -0.011434 0.015633 -0.008848
3.18092 12.13576 4.71764 0.018198 -0.004539 0.000326
1.30310 10.09880 2.04140 -0.007104 -0.016141 0.015412
1.33957 4.26339 0.65540 0.000819 0.010422 0.002247
3.24168 10.18745 3.35269 0.000031 -0.004001 0.006749
3.25512 4.28382 4.69637 0.000245 -0.005117 -0.000230
5.14025 6.24343 1.98888 0.007277 0.013548 -0.006156
5.13251 8.17892 0.64781 0.000252 -0.006978 0.007546
7.06319 6.25042 3.36924 0.007119 -0.006243 -0.006826
7.04649 8.18931 4.71263 0.006898 0.007169 -0.009827
0.01665 14.03632 3.53983 0.025187 -0.001073 -0.022873
5.16677 12.08818 0.58462 -0.017081 0.044115 0.033037
7.09930 12.04872 4.66828 0.011602 0.024578 -0.004006
5.13438 10.13746 1.94856 -0.006440 0.013683 0.005614
5.17243 4.26847 0.65755 -0.000108 -0.005576 0.001445
7.02719 10.10766 3.34686 0.008972 -0.000991 -0.012121
7.08857 4.26464 4.69176 -0.002424 0.003433 -0.002988
5.35914 13.43026 1.58905 0.014868 -0.037982 -0.036670
6.66362 15.33259 3.87731 -0.021714 0.001346 0.024929
1.41982 2.95779 1.72877 -0.028128 -0.016164 0.028467
3.33746 2.98386 3.61627 -0.004443 -0.013037 -0.013751
5.24732 2.95659 1.72388 0.025572 -0.007052 -0.013266
7.16430 2.95462 3.62271 -0.010493 -0.004972 -0.016040
3.72589 16.01230 1.84452 -0.003706 -0.018591 0.044987
2.80714 15.17458 2.36725 0.004177 0.002105 -0.009331
0.66061 2.88406 2.38454 0.024350 -0.000211 -0.019717
2.57756 2.90345 2.96274 0.005030 0.006038 0.006690
4.49395 2.89494 2.38564 -0.023431 -0.004203 0.011854
6.40692 2.88269 2.96599 0.008332 -0.000539 0.004895
6.39783 15.39174 4.81550 -0.002254 0.013664 -0.025512
4.43091 16.29234 2.46195 -0.005071 -0.017114 0.001964
4.63266 13.59883 2.22131 -0.020651 -0.004720 0.000239
-----------------------------------------------------------------------------------
total drift: -0.019148 0.021902 -0.018778
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -208.0327339562 eV
energy without entropy= -208.0347635670 energy(sigma->0) = -208.03341049
d Force = 0.7831687E-04[ 0.349E-04, 0.122E-03] d Energy = 0.7277732E-04 0.554E-05
d Force = 0.1763647E+01[ 0.176E+01, 0.176E+01] d Ewald = 0.1763647E+01 0.581E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 142( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.5833077E-05 (-0.4192515E-03)
number of electron 143.9999847 magnetization
augmentation part -0.5737739 magnetization
free energy = -0.208032731557E+03 energy without entropy= -0.208034760951E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 142( 2) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.9601426E-05 (-0.1204093E-04)
number of electron 143.9999847 magnetization
augmentation part -0.5738781 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0626
1.0626
free energy = -0.208032741159E+03 energy without entropy= -0.208034770477E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 142( 3) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.1636345E-06 (-0.5352392E-06)
number of electron 143.9999847 magnetization
augmentation part -0.5738781 magnetization
free energy = -0.208032741323E+03 energy without entropy= -0.208034770658E+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 -88.6208 2 -88.6522 3 -88.6305 4 -88.6650 5 -88.4053
6 -88.3933 7 -88.5418 8 -88.6007 9 -88.5345 10 -89.0124
11 -88.6782 12 -89.0163 13 -88.6098 14 -88.6173 15 -88.6248
16 -88.6345 17 -89.1093 18 -89.1118 19 -88.4998 20 -88.5659
21 -89.0156 22 -88.6128 23 -89.0233 24 -76.0224 25 -76.0124
26 -75.8709 27 -75.8668 28 -75.8542 29 -75.8733 30 -76.8978
31 -32.9043 32 -39.1925 33 -39.1896 34 -39.1938 35 -39.2056
36 -40.1053 37 -40.5692 38 -40.1161
E-fermi : 0.5606 XC(G=0): -5.5960 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3748 2.00000
2 -20.5973 2.00000
3 -20.3193 2.00000
4 -20.2433 2.00000
5 -20.0672 2.00000
6 -20.0633 2.00000
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69 -0.4543 2.00000
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71 0.0335 2.00124
72 0.3929 1.99859
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91 3.6136 -0.00000
92 3.6778 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.3745 2.00000
2 -20.4411 2.00000
3 -20.4378 2.00000
4 -20.3192 2.00000
5 -20.2433 2.00000
6 -19.7124 2.00000
7 -19.7024 2.00000
8 -10.8848 2.00000
9 -10.6720 2.00000
10 -10.4906 2.00000
11 -10.0508 2.00000
12 -9.8900 2.00000
13 -9.4721 2.00000
14 -9.3466 2.00000
15 -9.0209 2.00000
16 -8.6475 2.00000
17 -8.4190 2.00000
18 -8.2615 2.00000
19 -8.2463 2.00000
20 -8.0521 2.00000
21 -7.7815 2.00000
22 -7.4136 2.00000
23 -7.3513 2.00000
24 -7.2139 2.00000
25 -7.0827 2.00000
26 -6.6989 2.00000
27 -6.3924 2.00000
28 -6.3866 2.00000
29 -6.3480 2.00000
30 -6.0014 2.00000
31 -5.7978 2.00000
32 -5.5100 2.00000
33 -5.2746 2.00000
34 -5.0622 2.00000
35 -4.7077 2.00000
36 -4.6001 2.00000
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39 -4.1986 2.00000
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54 -2.7167 2.00000
55 -2.5967 2.00000
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69 -1.0596 2.00000
70 -0.7088 2.00000
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k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.3744 2.00000
2 -20.5660 2.00000
3 -20.3060 2.00000
4 -20.2548 2.00000
5 -20.0652 2.00000
6 -20.0614 2.00000
7 -19.6102 2.00000
8 -10.8011 2.00000
9 -10.4091 2.00000
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15 -9.1287 2.00000
16 -9.1145 2.00000
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20 -8.2602 2.00000
21 -8.2308 2.00000
22 -7.9097 2.00000
23 -7.6191 2.00000
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25 -7.0936 2.00000
26 -6.9289 2.00000
27 -6.4793 2.00000
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30 -5.7709 2.00000
31 -5.7399 2.00000
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48 -3.3665 2.00000
49 -3.3031 2.00000
50 -3.0742 2.00000
51 -2.7541 2.00000
52 -2.6745 2.00000
53 -2.6194 2.00000
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55 -2.2639 2.00000
56 -2.0539 2.00000
57 -1.8734 2.00000
58 -1.7430 2.00000
59 -1.6343 2.00000
60 -1.5989 2.00000
61 -1.5397 2.00000
62 -1.2731 2.00000
63 -1.1984 2.00000
64 -1.0835 2.00000
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66 -0.7652 2.00000
67 -0.6820 2.00000
68 -0.6185 2.00000
69 -0.5748 2.00000
70 -0.3629 2.00000
71 -0.2060 2.00000
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92 3.9723 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.3740 2.00000
2 -20.4171 2.00000
3 -20.4137 2.00000
4 -20.3057 2.00000
5 -20.2546 2.00000
6 -19.7401 2.00000
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8 -10.4708 2.00000
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89 4.0391 -0.00000
90 4.1208 -0.00000
91 4.1522 -0.00000
92 4.2776 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.049 26.580 0.001 0.001 -0.000 0.002 0.001 -0.000
26.580 37.094 0.001 0.001 -0.000 0.002 0.002 -0.001
0.001 0.001 4.274 -0.000 -0.000 7.969 -0.001 -0.000
0.001 0.001 -0.000 4.274 0.000 -0.001 7.969 0.000
-0.000 -0.000 -0.000 0.000 4.274 -0.000 0.000 7.969
0.002 0.002 7.969 -0.001 -0.000 14.869 -0.001 -0.000
0.001 0.002 -0.001 7.969 0.000 -0.001 14.869 0.000
-0.000 -0.001 -0.000 0.000 7.969 -0.000 0.000 14.868
total augmentation occupancy for first ion, spin component: 1
5.572 -2.087 0.007 0.042 0.008 -0.002 -0.012 -0.003
-2.087 0.895 -0.015 -0.039 -0.004 0.004 0.009 0.002
0.007 -0.015 2.983 0.007 -0.001 -0.669 0.000 0.000
0.042 -0.039 0.007 2.906 -0.004 0.001 -0.652 0.001
0.008 -0.004 -0.001 -0.004 2.909 0.000 0.001 -0.646
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-0.003 0.002 0.000 0.001 -0.646 -0.000 -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 54.17790 54.17790 54.17790
Ewald 13327.50887-16076.57101 13314.73664 26.61369 80.54865 -78.14484
Hartree 14777.54453-13556.02718 14663.39770 -7.50302 27.85018 -9.33370
E(xc) -533.95148 -534.91564 -532.95346 0.15436 0.15799 -0.13681
Local -29907.31407 27798.47786-29755.07429 -14.37237 -93.20624 75.76584
n-local 696.33278 693.74303 687.24786 0.56880 0.28848 -4.48424
augment -87.20205 -83.34022 -86.34317 -0.36250 -0.73323 1.08882
Kinetic 1675.23641 1699.53668 1650.03688 -5.02572 -14.67110 15.16042
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.3328877 -4.9185704 -4.7739445 0.0732399 0.2347301 -0.0845263
in kB 3.5541880 -7.4935128 -7.2731731 0.1115821 0.3576147 -0.1287770
external PRESSURE = -3.7374993 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
-----------------------------------------------------------------------------------------------
0.317E+00 0.926E+02 0.317E+01 -.236E+00 -.929E+02 -.342E+01 -.824E-01 0.340E+00 0.269E+00 -.311E-04 0.158E-03 -.360E-05
-.688E+00 0.991E+01 0.105E-01 0.698E+00 -.986E+01 -.136E+00 -.482E-02 -.531E-01 0.127E+00 0.141E-03 0.191E-03 0.920E-04
0.863E+00 0.909E+02 -.355E+01 -.784E+00 -.913E+02 0.367E+01 -.903E-01 0.405E+00 -.122E+00 0.434E-04 0.344E-03 -.176E-04
0.805E+00 0.752E+01 0.202E+01 -.697E+00 -.758E+01 -.154E+01 -.122E+00 0.664E-01 -.481E+00 0.165E-03 0.221E-03 -.341E-04
0.209E+02 -.318E+03 0.349E+02 -.200E+02 0.319E+03 -.329E+02 -.909E+00 -.171E+01 -.191E+01 0.149E-03 -.621E-03 0.312E-03
-.144E+02 -.322E+03 -.404E+02 0.132E+02 0.324E+03 0.382E+02 0.118E+01 -.220E+01 0.221E+01 -.589E-04 -.896E-03 -.257E-03
-.280E+01 -.168E+03 -.918E+01 0.312E+01 0.168E+03 0.818E+01 -.332E+00 0.302E+00 0.986E+00 -.373E-04 -.464E-03 0.222E-04
-.395E+01 -.183E+03 0.138E+02 0.365E+01 0.182E+03 -.118E+02 0.317E+00 0.385E+00 -.201E+01 -.275E-03 -.368E-03 -.247E-03
-.208E+01 -.760E+02 -.122E+01 0.197E+01 0.766E+02 0.916E+00 0.104E+00 -.687E+00 0.319E+00 0.126E-03 -.408E-04 -.804E-04
0.282E+01 0.189E+03 0.503E+02 -.279E+01 -.188E+03 -.520E+02 -.331E-01 -.143E+01 0.166E+01 -.474E-03 0.114E-03 0.911E-04
0.219E+00 -.843E+02 -.258E+01 -.472E+00 0.840E+02 0.209E+01 0.254E+00 0.394E+00 0.501E+00 0.543E-04 -.621E-04 0.842E-04
0.274E+01 0.187E+03 -.504E+02 -.277E+01 -.186E+03 0.522E+02 0.261E-01 -.128E+01 -.171E+01 -.675E-04 0.230E-03 0.107E-03
0.189E+00 0.933E+02 0.268E+01 -.212E+00 -.935E+02 -.295E+01 0.290E-01 0.298E+00 0.264E+00 0.135E-03 0.181E-03 0.199E-04
0.794E+00 0.128E+02 -.113E+01 -.759E+00 -.127E+02 0.736E+00 -.343E-01 -.167E+00 0.404E+00 0.168E-03 0.194E-03 -.520E-04
-.346E+00 0.929E+02 -.291E+01 0.308E+00 -.932E+02 0.318E+01 0.445E-01 0.317E+00 -.278E+00 0.672E-04 0.151E-03 0.106E-03
-.929E+00 0.115E+02 0.508E+00 0.739E+00 -.113E+02 -.339E+00 0.195E+00 -.166E+00 -.179E+00 0.110E-03 0.119E-03 -.955E-04
-.367E+02 -.250E+03 0.128E+02 0.400E+02 0.248E+03 -.127E+02 -.334E+01 0.165E+01 -.154E+00 0.731E-03 -.103E-02 0.222E-03
0.131E+02 -.120E+03 0.499E+02 -.131E+02 0.119E+03 -.506E+02 0.330E-01 0.124E+01 0.697E+00 0.185E-03 -.658E-03 -.257E-03
-.131E+01 -.167E+03 0.674E+01 0.133E+01 0.168E+03 -.599E+01 -.182E-01 -.382E+00 -.761E+00 0.280E-03 -.750E-03 0.809E-05
0.273E+01 -.712E+02 -.104E+01 -.262E+01 0.717E+02 0.834E+00 -.113E+00 -.479E+00 0.215E+00 0.121E-03 -.219E-03 -.247E-04
0.207E+01 0.188E+03 0.503E+02 -.210E+01 -.187E+03 -.519E+02 0.240E-01 -.141E+01 0.157E+01 0.273E-03 0.108E-03 0.393E-04
0.246E-01 -.752E+02 -.163E+01 0.274E+00 0.751E+02 0.139E+01 -.290E+00 0.117E+00 0.224E+00 0.196E-03 0.468E-06 0.183E-03
0.239E+01 0.189E+03 -.501E+02 -.234E+01 -.187E+03 0.517E+02 -.511E-01 -.140E+01 -.164E+01 -.812E-04 0.422E-04 0.145E-04
-.398E+02 -.424E+03 0.387E+01 0.715E+02 0.441E+03 -.111E+02 -.317E+02 -.174E+02 0.720E+01 0.296E-02 -.288E-02 -.637E-02
0.160E+02 -.629E+03 0.106E+02 -.231E+02 0.649E+03 -.416E+02 0.707E+01 -.208E+02 0.310E+02 0.258E-02 -.487E-02 0.120E-01
-.256E+02 0.616E+03 0.503E+02 0.491E+02 -.637E+03 -.568E+02 -.235E+02 0.209E+02 0.654E+01 -.623E-02 -.119E-02 0.490E-02
-.256E+02 0.611E+03 -.504E+02 0.492E+02 -.632E+03 0.568E+02 -.236E+02 0.205E+02 -.639E+01 -.345E-02 0.158E-02 -.152E-02
-.260E+02 0.617E+03 0.510E+02 0.493E+02 -.638E+03 -.579E+02 -.233E+02 0.213E+02 0.684E+01 0.225E-02 0.307E-02 -.160E-02
-.258E+02 0.616E+03 -.504E+02 0.493E+02 -.637E+03 0.571E+02 -.235E+02 0.210E+02 -.670E+01 -.322E-02 0.217E-03 -.299E-02
-.192E+02 -.651E+03 0.767E+02 0.165E+02 0.663E+03 -.117E+03 0.269E+01 -.121E+02 0.399E+02 -.104E-01 -.106E-03 -.773E-02
0.701E+02 -.228E+03 -.340E+02 -.721E+02 0.225E+03 0.358E+02 0.197E+01 0.289E+01 -.181E+01 -.302E-03 -.197E-03 -.104E-02
0.413E+02 0.107E+03 -.311E+02 -.465E+02 -.107E+03 0.358E+02 0.525E+01 0.736E+00 -.468E+01 -.126E-04 -.663E-04 -.184E-03
0.413E+02 0.107E+03 0.308E+02 -.465E+02 -.107E+03 -.355E+02 0.526E+01 0.782E+00 0.467E+01 -.167E-03 0.177E-04 0.677E-04
0.410E+02 0.106E+03 -.317E+02 -.463E+02 -.107E+03 0.364E+02 0.525E+01 0.655E+00 -.475E+01 -.187E-03 0.732E-04 0.155E-03
0.414E+02 0.107E+03 0.314E+02 -.466E+02 -.107E+03 -.361E+02 0.527E+01 0.727E+00 0.471E+01 0.689E-04 0.196E-04 0.233E-04
0.225E+02 -.106E+03 -.783E+02 -.249E+02 0.107E+03 0.860E+02 0.233E+01 -.689E+00 -.776E+01 0.190E-03 -.371E-03 0.621E-03
-.594E+02 -.129E+03 -.479E+02 0.655E+02 0.131E+03 0.529E+02 -.604E+01 -.245E+01 -.502E+01 -.694E-03 0.572E-04 -.487E-03
0.550E+02 -.769E+02 -.525E+02 -.609E+02 0.785E+02 0.578E+02 0.584E+01 -.157E+01 -.528E+01 -.491E-03 -.183E-03 0.263E-03
-----------------------------------------------------------------------------------------------
0.939E+02 -.286E+02 -.587E+02 -.497E-13 -.426E-12 -.639E-13 -.939E+02 0.287E+02 0.586E+02 -.152E-01 -.787E-02 -.363E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.31300 6.25161 1.96861 -0.000298 0.011527 0.015829
1.31421 8.20304 0.63965 0.005030 -0.000114 0.002557
3.22187 6.27125 3.37165 -0.010036 0.008764 -0.001846
3.23128 8.23193 4.69520 -0.013338 -0.000030 -0.003750
1.24087 14.18809 1.56102 0.017858 0.004723 -0.005209
2.30712 14.26274 4.07556 -0.001840 -0.006821 0.005368
1.30658 11.99385 0.68717 -0.009804 0.014951 -0.008765
3.18099 12.13578 4.71768 0.015626 -0.003938 -0.000191
1.30295 10.09884 2.04141 -0.007279 -0.016144 0.014437
1.33958 4.26331 0.65536 0.000877 0.012947 0.001058
3.24151 10.18743 3.35264 0.001472 -0.003676 0.007523
3.25513 4.28373 4.69637 0.000377 -0.005326 -0.000786
5.14023 6.24336 1.98883 0.006556 0.011875 -0.006693
5.13234 8.17887 0.64788 0.000896 -0.006371 0.006632
7.06316 6.25035 3.36924 0.006950 -0.005638 -0.007288
7.04634 8.18927 4.71262 0.006613 0.006996 -0.009634
0.01648 14.03638 3.53966 0.026067 0.000400 -0.023911
5.16668 12.08816 0.58468 -0.015688 0.045881 0.033477
7.09937 12.04888 4.66825 0.009131 0.025079 -0.002967
5.13432 10.13746 1.94858 -0.007225 0.013267 0.005708
5.17249 4.26839 0.65748 -0.001088 -0.006324 0.003038
7.02707 10.10763 3.34689 0.009644 0.000011 -0.011571
7.08858 4.26457 4.69172 -0.001687 0.004743 -0.001457
5.35909 13.43028 1.58923 0.022992 -0.042003 -0.044826
6.66350 15.33284 3.87686 -0.022555 0.001124 0.028992
1.41999 2.95778 1.72863 -0.035214 -0.019108 0.036281
3.33757 2.98376 3.61630 -0.008065 -0.013341 -0.015670
5.24731 2.95646 1.72390 0.033940 -0.005717 -0.020654
7.16442 2.95457 3.62279 -0.013079 -0.007147 -0.020986
3.72626 16.01223 1.84488 -0.002135 -0.020381 0.053222
2.80728 15.17461 2.36767 0.008085 0.006237 -0.012263
0.66063 2.88399 2.38456 0.030830 0.000527 -0.024907
2.57762 2.90329 2.96271 0.008104 0.006627 0.008982
4.49414 2.89478 2.38552 -0.030381 -0.004650 0.017492
6.40701 2.88258 2.96594 0.010702 -0.000286 0.007157
6.39784 15.39219 4.81514 -0.001412 0.013673 -0.028627
4.43145 16.29223 2.46245 -0.011780 -0.020076 -0.003589
4.63242 13.59901 2.22087 -0.028844 -0.002264 0.007837
-----------------------------------------------------------------------------------
total drift: -0.019896 0.021312 -0.018359
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -208.0327413225 eV
energy without entropy= -208.0347706576 energy(sigma->0) = -208.03341777
d Force = 0.6819000E-05[-0.361E-06, 0.140E-04] d Energy = 0.7366370E-05-0.547E-06
d Force = 0.7078630E+00[ 0.708E+00, 0.708E+00] d Ewald = 0.7078630E+00 0.358E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 143( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1049090E-03 (-0.9846815E-02)
number of electron 143.9999848 magnetization
augmentation part -0.5738393 magnetization
free energy = -0.208032846068E+03 energy without entropy= -0.208034874066E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 143( 2) ---------------------------------------
eigenvalue-minimisations : 820
total energy-change (2. order) :-0.2992797E-03 (-0.3318597E-03)
number of electron 143.9999847 magnetization
augmentation part -0.5734520 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9099
0.9099
free energy = -0.208033145348E+03 energy without entropy= -0.208035172839E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 143( 3) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.8228388E-05 (-0.4746703E-05)
number of electron 143.9999847 magnetization
augmentation part -0.5734520 magnetization
free energy = -0.208033137119E+03 energy without entropy= -0.208035164667E+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 -88.6205 2 -88.6517 3 -88.6302 4 -88.6646 5 -88.4062
6 -88.3943 7 -88.5413 8 -88.6004 9 -88.5344 10 -89.0124
11 -88.6784 12 -89.0164 13 -88.6096 14 -88.6169 15 -88.6246
16 -88.6341 17 -89.1103 18 -89.1111 19 -88.4994 20 -88.5655
21 -89.0155 22 -88.6124 23 -89.0231 24 -76.0284 25 -76.0111
26 -75.8704 27 -75.8667 28 -75.8536 29 -75.8720 30 -76.8988
31 -32.9048 32 -39.1977 33 -39.1899 34 -39.1914 35 -39.2067
36 -40.1117 37 -40.5709 38 -40.1148
E-fermi : 0.5612 XC(G=0): -5.5961 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3765 2.00000
2 -20.5966 2.00000
3 -20.3235 2.00000
4 -20.2456 2.00000
5 -20.0665 2.00000
6 -20.0628 2.00000
7 -19.5666 2.00000
8 -11.2560 2.00000
9 -10.7840 2.00000
10 -10.2808 2.00000
11 -9.7046 2.00000
12 -9.3557 2.00000
13 -9.2364 2.00000
14 -9.1907 2.00000
15 -8.9781 2.00000
16 -8.8318 2.00000
17 -8.7046 2.00000
18 -8.4785 2.00000
19 -8.1726 2.00000
20 -8.0250 2.00000
21 -8.0189 2.00000
22 -7.8199 2.00000
23 -7.5203 2.00000
24 -7.1777 2.00000
25 -7.0292 2.00000
26 -6.7567 2.00000
27 -6.4905 2.00000
28 -6.2842 2.00000
29 -6.2503 2.00000
30 -5.8949 2.00000
31 -5.6534 2.00000
32 -5.6191 2.00000
33 -5.3352 2.00000
34 -5.2436 2.00000
35 -5.0719 2.00000
36 -4.6576 2.00000
37 -4.6254 2.00000
38 -4.4675 2.00000
39 -4.4180 2.00000
40 -4.0306 2.00000
41 -3.8990 2.00000
42 -3.8934 2.00000
43 -3.8527 2.00000
44 -3.7400 2.00000
45 -3.6286 2.00000
46 -3.5652 2.00000
47 -3.4852 2.00000
48 -3.4674 2.00000
49 -3.3731 2.00000
50 -3.1792 2.00000
51 -2.9690 2.00000
52 -2.9576 2.00000
53 -2.8558 2.00000
54 -2.6170 2.00000
55 -2.4564 2.00000
56 -2.4238 2.00000
57 -2.2078 2.00000
58 -2.1058 2.00000
59 -2.0485 2.00000
60 -1.8923 2.00000
61 -1.6442 2.00000
62 -1.5320 2.00000
63 -1.4522 2.00000
64 -1.4029 2.00000
65 -1.2065 2.00000
66 -1.1260 2.00000
67 -0.8389 2.00000
68 -0.5399 2.00000
69 -0.4539 2.00000
70 -0.2783 2.00000
71 0.0332 2.00121
72 0.3934 1.99862
73 1.4049 -0.00000
74 1.4814 -0.00000
75 1.6332 -0.00000
76 1.6580 -0.00000
77 1.8263 -0.00000
78 1.8726 -0.00000
79 1.9980 -0.00000
80 2.0885 -0.00000
81 2.2151 -0.00000
82 2.4445 -0.00000
83 2.6853 -0.00000
84 2.8558 -0.00000
85 3.0242 -0.00000
86 3.2310 -0.00000
87 3.2995 -0.00000
88 3.3679 -0.00000
89 3.3885 -0.00000
90 3.4478 -0.00000
91 3.6131 -0.00000
92 3.6773 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.3763 2.00000
2 -20.4410 2.00000
3 -20.4365 2.00000
4 -20.3233 2.00000
5 -20.2455 2.00000
6 -19.7122 2.00000
7 -19.7016 2.00000
8 -10.8843 2.00000
9 -10.6707 2.00000
10 -10.4907 2.00000
11 -10.0498 2.00000
12 -9.8902 2.00000
13 -9.4749 2.00000
14 -9.3464 2.00000
15 -9.0208 2.00000
16 -8.6489 2.00000
17 -8.4186 2.00000
18 -8.2614 2.00000
19 -8.2450 2.00000
20 -8.0520 2.00000
21 -7.7813 2.00000
22 -7.4118 2.00000
23 -7.3508 2.00000
24 -7.2142 2.00000
25 -7.0828 2.00000
26 -6.6975 2.00000
27 -6.3921 2.00000
28 -6.3864 2.00000
29 -6.3480 2.00000
30 -6.0012 2.00000
31 -5.7982 2.00000
32 -5.5096 2.00000
33 -5.2736 2.00000
34 -5.0617 2.00000
35 -4.7090 2.00000
36 -4.6022 2.00000
37 -4.2734 2.00000
38 -4.2699 2.00000
39 -4.1995 2.00000
40 -4.0810 2.00000
41 -4.0453 2.00000
42 -3.8619 2.00000
43 -3.7924 2.00000
44 -3.7513 2.00000
45 -3.6624 2.00000
46 -3.6366 2.00000
47 -3.5348 2.00000
48 -3.4653 2.00000
49 -3.2551 2.00000
50 -3.2378 2.00000
51 -2.9732 2.00000
52 -2.8440 2.00000
53 -2.7654 2.00000
54 -2.7162 2.00000
55 -2.5968 2.00000
56 -2.5712 2.00000
57 -2.3474 2.00000
58 -2.1983 2.00000
59 -2.0274 2.00000
60 -2.0243 2.00000
61 -2.0026 2.00000
62 -1.8930 2.00000
63 -1.7444 2.00000
64 -1.5618 2.00000
65 -1.3910 2.00000
66 -1.2118 2.00000
67 -1.1795 2.00000
68 -1.1039 2.00000
69 -1.0594 2.00000
70 -0.7094 2.00000
71 -0.4796 2.00000
72 -0.3743 2.00000
73 1.4326 -0.00000
74 1.5223 -0.00000
75 1.7026 -0.00000
76 1.8350 -0.00000
77 2.1233 -0.00000
78 2.2784 -0.00000
79 2.4164 -0.00000
80 2.8161 -0.00000
81 2.9518 -0.00000
82 3.0277 -0.00000
83 3.2551 -0.00000
84 3.3458 -0.00000
85 3.4807 -0.00000
86 3.5229 -0.00000
87 3.6839 -0.00000
88 3.6864 -0.00000
89 3.8544 -0.00000
90 3.8749 -0.00000
91 3.9675 -0.00000
92 4.2694 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.3761 2.00000
2 -20.5654 2.00000
3 -20.3107 2.00000
4 -20.2565 2.00000
5 -20.0646 2.00000
6 -20.0609 2.00000
7 -19.6096 2.00000
8 -10.8002 2.00000
9 -10.4089 2.00000
10 -10.0033 2.00000
11 -9.6682 2.00000
12 -9.3921 2.00000
13 -9.3004 2.00000
14 -9.1992 2.00000
15 -9.1281 2.00000
16 -9.1139 2.00000
17 -8.9179 2.00000
18 -8.7897 2.00000
19 -8.4762 2.00000
20 -8.2596 2.00000
21 -8.2300 2.00000
22 -7.9090 2.00000
23 -7.6192 2.00000
24 -7.2146 2.00000
25 -7.0935 2.00000
26 -6.9298 2.00000
27 -6.4786 2.00000
28 -6.3333 2.00000
29 -6.1001 2.00000
30 -5.7705 2.00000
31 -5.7396 2.00000
32 -5.7132 2.00000
33 -5.6383 2.00000
34 -5.3988 2.00000
35 -4.9685 2.00000
36 -4.8745 2.00000
37 -4.6919 2.00000
38 -4.5601 2.00000
39 -4.4448 2.00000
40 -4.4376 2.00000
41 -4.3985 2.00000
42 -4.1465 2.00000
43 -3.9508 2.00000
44 -3.7235 2.00000
45 -3.6793 2.00000
46 -3.5423 2.00000
47 -3.4159 2.00000
48 -3.3660 2.00000
49 -3.3030 2.00000
50 -3.0734 2.00000
51 -2.7534 2.00000
52 -2.6745 2.00000
53 -2.6191 2.00000
54 -2.4587 2.00000
55 -2.2634 2.00000
56 -2.0536 2.00000
57 -1.8727 2.00000
58 -1.7423 2.00000
59 -1.6338 2.00000
60 -1.5988 2.00000
61 -1.5393 2.00000
62 -1.2729 2.00000
63 -1.1979 2.00000
64 -1.0836 2.00000
65 -0.9324 2.00000
66 -0.7647 2.00000
67 -0.6819 2.00000
68 -0.6181 2.00000
69 -0.5747 2.00000
70 -0.3621 2.00000
71 -0.2061 2.00000
72 -0.1078 2.00002
73 1.5476 -0.00000
74 1.6279 -0.00000
75 2.1098 -0.00000
76 2.2207 -0.00000
77 2.3311 -0.00000
78 2.4056 -0.00000
79 2.4600 -0.00000
80 2.5200 -0.00000
81 2.6189 -0.00000
82 2.7493 -0.00000
83 2.8003 -0.00000
84 3.0170 -0.00000
85 3.2295 -0.00000
86 3.3420 -0.00000
87 3.4165 -0.00000
88 3.4886 -0.00000
89 3.5742 -0.00000
90 3.8138 -0.00000
91 3.9200 -0.00000
92 3.9727 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.3758 2.00000
2 -20.4170 2.00000
3 -20.4124 2.00000
4 -20.3103 2.00000
5 -20.2564 2.00000
6 -19.7398 2.00000
7 -19.7293 2.00000
8 -10.4704 2.00000
9 -10.2451 2.00000
10 -10.1222 2.00000
11 -9.7702 2.00000
12 -9.7004 2.00000
13 -9.4366 2.00000
14 -9.3290 2.00000
15 -9.1289 2.00000
16 -8.9540 2.00000
17 -8.9121 2.00000
18 -8.8874 2.00000
19 -8.8246 2.00000
20 -8.3370 2.00000
21 -8.3236 2.00000
22 -8.1502 2.00000
23 -7.6439 2.00000
24 -7.1360 2.00000
25 -7.1183 2.00000
26 -6.6131 2.00000
27 -6.3180 2.00000
28 -5.9194 2.00000
29 -5.7092 2.00000
30 -5.6156 2.00000
31 -5.4737 2.00000
32 -5.3419 2.00000
33 -5.3111 2.00000
34 -5.1168 2.00000
35 -4.9151 2.00000
36 -4.7403 2.00000
37 -4.5926 2.00000
38 -4.4980 2.00000
39 -4.3238 2.00000
40 -4.2550 2.00000
41 -4.0558 2.00000
42 -4.0400 2.00000
43 -3.9917 2.00000
44 -3.9569 2.00000
45 -3.7789 2.00000
46 -3.6916 2.00000
47 -3.4419 2.00000
48 -3.3149 2.00000
49 -3.2845 2.00000
50 -3.1443 2.00000
51 -3.0933 2.00000
52 -3.0095 2.00000
53 -2.8699 2.00000
54 -2.7137 2.00000
55 -2.6668 2.00000
56 -2.5186 2.00000
57 -2.3168 2.00000
58 -2.1368 2.00000
59 -2.0515 2.00000
60 -1.9204 2.00000
61 -1.7242 2.00000
62 -1.4914 2.00000
63 -1.4505 2.00000
64 -1.3689 2.00000
65 -1.2433 2.00000
66 -1.0208 2.00000
67 -0.9468 2.00000
68 -0.8455 2.00000
69 -0.6074 2.00000
70 -0.4829 2.00000
71 -0.3595 2.00000
72 -0.0782 2.00006
73 1.7267 -0.00000
74 2.1044 -0.00000
75 2.4682 -0.00000
76 2.5384 -0.00000
77 2.5827 -0.00000
78 2.7495 -0.00000
79 2.7828 -0.00000
80 2.9177 -0.00000
81 3.0436 -0.00000
82 3.1246 -0.00000
83 3.3105 -0.00000
84 3.4745 -0.00000
85 3.5513 -0.00000
86 3.6303 -0.00000
87 3.8101 -0.00000
88 3.9277 -0.00000
89 4.0392 -0.00000
90 4.1204 -0.00000
91 4.1525 -0.00000
92 4.2782 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.049 26.580 0.001 0.001 -0.000 0.002 0.001 -0.000
26.580 37.094 0.001 0.001 -0.000 0.002 0.002 -0.001
0.001 0.001 4.274 -0.000 -0.000 7.969 -0.001 -0.000
0.001 0.001 -0.000 4.274 0.000 -0.001 7.969 0.000
-0.000 -0.000 -0.000 0.000 4.274 -0.000 0.000 7.969
0.002 0.002 7.969 -0.001 -0.000 14.869 -0.001 -0.000
0.001 0.002 -0.001 7.969 0.000 -0.001 14.869 0.000
-0.000 -0.001 -0.000 0.000 7.969 -0.000 0.000 14.868
total augmentation occupancy for first ion, spin component: 1
5.572 -2.087 0.008 0.042 0.008 -0.002 -0.013 -0.003
-2.087 0.895 -0.015 -0.040 -0.003 0.004 0.009 0.002
0.008 -0.015 2.982 0.006 -0.001 -0.669 0.000 0.000
0.042 -0.040 0.006 2.906 -0.004 0.001 -0.652 0.001
0.008 -0.003 -0.001 -0.004 2.909 0.000 0.001 -0.646
-0.002 0.004 -0.669 0.001 0.000 0.158 -0.001 -0.000
-0.013 0.009 0.000 -0.652 0.001 -0.001 0.154 -0.000
-0.003 0.002 0.000 0.001 -0.646 -0.000 -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 54.17790 54.17790 54.17790
Ewald 13324.98888-16073.41335 13311.12154 26.55606 80.93263 -77.57617
Hartree 14774.71400-13552.85754 14660.08664 -7.56148 28.03734 -9.08313
E(xc) -533.94538 -534.91016 -532.95061 0.15256 0.15939 -0.13780
Local -29901.87286 27792.18312-29748.16837 -14.28469 -93.73455 74.98081
n-local 696.30675 693.70665 687.20082 0.58056 0.28271 -4.43835
augment -87.20401 -83.33628 -86.33450 -0.36053 -0.73527 1.08397
Kinetic 1675.16592 1699.51149 1650.12870 -4.98066 -14.70341 15.09230
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.3312070 -4.9381621 -4.7378879 0.1018202 0.2388349 -0.0783742
in kB 3.5516274 -7.5233610 -7.2182403 0.1551245 0.3638684 -0.1194042
external PRESSURE = -3.7299913 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
-----------------------------------------------------------------------------------------------
0.299E+00 0.926E+02 0.319E+01 -.220E+00 -.929E+02 -.344E+01 -.800E-01 0.335E+00 0.261E+00 0.726E-03 0.107E-02 -.747E-03
-.688E+00 0.989E+01 0.285E-02 0.697E+00 -.984E+01 -.132E+00 -.503E-02 -.512E-01 0.133E+00 0.828E-03 0.100E-02 0.487E-03
0.825E+00 0.909E+02 -.355E+01 -.752E+00 -.913E+02 0.366E+01 -.828E-01 0.400E+00 -.122E+00 0.124E-02 0.122E-02 0.139E-03
0.771E+00 0.751E+01 0.201E+01 -.669E+00 -.757E+01 -.153E+01 -.112E+00 0.667E-01 -.477E+00 0.172E-02 0.934E-03 -.469E-04
0.209E+02 -.318E+03 0.349E+02 -.200E+02 0.319E+03 -.329E+02 -.911E+00 -.171E+01 -.191E+01 0.151E-02 -.157E-02 0.146E-02
-.143E+02 -.322E+03 -.404E+02 0.131E+02 0.324E+03 0.382E+02 0.118E+01 -.221E+01 0.222E+01 0.109E-02 -.339E-02 -.151E-02
-.281E+01 -.168E+03 -.920E+01 0.313E+01 0.168E+03 0.820E+01 -.319E+00 0.289E+00 0.997E+00 0.354E-03 -.209E-02 0.969E-03
-.391E+01 -.183E+03 0.138E+02 0.361E+01 0.182E+03 -.118E+02 0.298E+00 0.391E+00 -.202E+01 -.957E-03 -.677E-03 -.138E-02
-.210E+01 -.760E+02 -.117E+01 0.198E+01 0.767E+02 0.875E+00 0.113E+00 -.677E+00 0.303E+00 0.156E-02 0.147E-02 -.149E-02
0.281E+01 0.189E+03 0.503E+02 -.278E+01 -.188E+03 -.519E+02 -.353E-01 -.143E+01 0.167E+01 0.117E-03 0.315E-02 0.556E-04
0.214E+00 -.843E+02 -.260E+01 -.466E+00 0.839E+02 0.210E+01 0.258E+00 0.399E+00 0.506E+00 0.371E-03 0.781E-03 0.233E-03
0.275E+01 0.187E+03 -.504E+02 -.277E+01 -.186E+03 0.521E+02 0.264E-01 -.128E+01 -.172E+01 -.350E-03 0.321E-02 0.774E-04
0.208E+00 0.933E+02 0.266E+01 -.229E+00 -.935E+02 -.294E+01 0.253E-01 0.288E+00 0.271E+00 -.497E-03 0.975E-03 0.547E-03
0.804E+00 0.128E+02 -.111E+01 -.769E+00 -.126E+02 0.714E+00 -.346E-01 -.153E+00 0.396E+00 0.445E-03 0.163E-02 -.728E-03
-.322E+00 0.929E+02 -.293E+01 0.287E+00 -.932E+02 0.319E+01 0.381E-01 0.322E+00 -.275E+00 -.453E-03 0.208E-02 0.597E-03
-.887E+00 0.114E+02 0.506E+00 0.701E+00 -.113E+02 -.335E+00 0.188E+00 -.170E+00 -.178E+00 -.326E-03 0.637E-03 0.887E-04
-.366E+02 -.250E+03 0.128E+02 0.400E+02 0.248E+03 -.126E+02 -.337E+01 0.168E+01 -.158E+00 0.175E-02 -.313E-02 0.249E-03
0.131E+02 -.120E+03 0.501E+02 -.131E+02 0.119E+03 -.508E+02 0.523E-01 0.119E+01 0.657E+00 0.739E-03 -.303E-02 -.191E-02
-.126E+01 -.167E+03 0.674E+01 0.129E+01 0.168E+03 -.598E+01 -.421E-01 -.397E+00 -.763E+00 -.305E-03 -.321E-02 0.598E-03
0.273E+01 -.711E+02 -.103E+01 -.263E+01 0.716E+02 0.819E+00 -.115E+00 -.485E+00 0.211E+00 0.472E-03 -.308E-03 -.813E-03
0.210E+01 0.188E+03 0.503E+02 -.212E+01 -.187E+03 -.519E+02 0.194E-01 -.141E+01 0.158E+01 -.111E-02 0.366E-02 0.648E-03
0.520E-01 -.752E+02 -.169E+01 0.252E+00 0.751E+02 0.144E+01 -.296E+00 0.130E+00 0.239E+00 -.134E-03 0.129E-02 0.144E-02
0.239E+01 0.189E+03 -.501E+02 -.235E+01 -.187E+03 0.517E+02 -.467E-01 -.140E+01 -.164E+01 0.932E-04 0.319E-02 0.729E-03
-.399E+02 -.424E+03 0.372E+01 0.717E+02 0.441E+03 -.108E+02 -.318E+02 -.174E+02 0.709E+01 -.790E-02 0.249E-01 0.685E-02
0.158E+02 -.628E+03 0.106E+02 -.229E+02 0.649E+03 -.417E+02 0.706E+01 -.207E+02 0.310E+02 0.282E-01 -.338E-01 0.445E-01
-.257E+02 0.616E+03 0.503E+02 0.492E+02 -.637E+03 -.569E+02 -.235E+02 0.209E+02 0.656E+01 -.236E-02 0.148E-01 -.359E-02
-.256E+02 0.611E+03 -.504E+02 0.492E+02 -.632E+03 0.568E+02 -.236E+02 0.205E+02 -.639E+01 -.110E-01 0.227E-01 0.451E-02
-.260E+02 0.617E+03 0.510E+02 0.493E+02 -.638E+03 -.579E+02 -.233E+02 0.213E+02 0.684E+01 -.164E-01 0.228E-01 0.722E-02
-.259E+02 0.616E+03 -.504E+02 0.493E+02 -.637E+03 0.571E+02 -.235E+02 0.210E+02 -.671E+01 -.750E-02 0.124E-01 0.864E-03
-.191E+02 -.651E+03 0.767E+02 0.165E+02 0.663E+03 -.116E+03 0.267E+01 -.121E+02 0.399E+02 -.535E-01 0.124E-01 -.756E-01
0.702E+02 -.228E+03 -.340E+02 -.722E+02 0.225E+03 0.358E+02 0.198E+01 0.289E+01 -.181E+01 -.983E-03 -.525E-03 -.721E-02
0.413E+02 0.107E+03 -.312E+02 -.465E+02 -.107E+03 0.359E+02 0.526E+01 0.737E+00 -.469E+01 -.495E-03 0.904E-03 0.567E-04
0.413E+02 0.107E+03 0.308E+02 -.465E+02 -.107E+03 -.355E+02 0.526E+01 0.782E+00 0.467E+01 -.576E-03 0.137E-02 0.199E-03
0.410E+02 0.106E+03 -.317E+02 -.462E+02 -.107E+03 0.364E+02 0.525E+01 0.655E+00 -.475E+01 -.125E-03 0.156E-02 -.499E-03
0.414E+02 0.107E+03 0.314E+02 -.466E+02 -.107E+03 -.361E+02 0.527E+01 0.728E+00 0.472E+01 -.511E-03 0.102E-02 0.175E-03
0.225E+02 -.106E+03 -.784E+02 -.248E+02 0.107E+03 0.862E+02 0.233E+01 -.700E+00 -.778E+01 0.898E-03 -.192E-02 0.361E-02
-.594E+02 -.129E+03 -.479E+02 0.655E+02 0.131E+03 0.529E+02 -.604E+01 -.245E+01 -.501E+01 -.215E-02 0.109E-02 -.295E-02
0.551E+02 -.770E+02 -.523E+02 -.610E+02 0.786E+02 0.576E+02 0.585E+01 -.157E+01 -.525E+01 -.118E-02 0.404E-03 0.491E-03
-----------------------------------------------------------------------------------------------
0.941E+02 -.287E+02 -.585E+02 0.213E-13 -.554E-12 0.853E-13 -.940E+02 0.287E+02 0.586E+02 -.667E-01 0.890E-01 -.217E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.31283 6.25175 1.96870 0.000918 0.007486 0.012441
1.31344 8.20304 0.63952 0.005179 0.000913 0.004385
3.22158 6.27100 3.37171 -0.007756 0.006995 -0.003240
3.23038 8.23171 4.69510 -0.007769 -0.000957 0.000093
1.24206 14.18901 1.56060 0.015407 0.003968 -0.004733
2.30603 14.26355 4.07709 0.001068 -0.010524 0.009676
1.30610 11.99462 0.68715 0.000636 0.006261 -0.004376
3.18156 12.13580 4.71787 0.000934 0.001473 -0.000256
1.30218 10.09873 2.04171 -0.005680 -0.011104 0.005772
1.33968 4.26319 0.65521 -0.000249 0.010742 0.005700
3.24076 10.18731 3.35254 0.006997 -0.002179 0.010026
3.25520 4.28328 4.69636 0.002273 -0.008629 -0.004798
5.14026 6.24324 1.98846 0.004881 0.007031 -0.001785
5.13162 8.17854 0.64828 0.001850 0.001311 0.000245
7.06317 6.24992 3.36915 0.002857 -0.002057 -0.008042
7.04575 8.18924 4.71242 0.002798 0.004999 -0.007564
0.01617 14.03665 3.53854 0.015977 0.017795 -0.020454
5.16605 12.08880 0.58547 0.000495 0.021869 0.005874
7.09979 12.04997 4.66804 -0.010335 0.014618 -0.000873
5.13396 10.13768 1.94875 -0.010044 0.010317 0.003321
5.17274 4.26792 0.65721 -0.003569 -0.007012 0.007401
7.02667 10.10750 3.34682 0.008915 0.007279 -0.004828
7.08858 4.26437 4.69153 0.001107 0.001899 -0.001573
5.35926 13.42972 1.58928 0.010300 -0.020516 -0.020326
6.66262 15.33394 3.87532 -0.003447 -0.013880 -0.008340
1.42017 2.95743 1.72861 -0.024754 -0.013157 0.023253
3.33796 2.98311 3.61619 -0.007768 -0.009275 -0.012275
5.24781 2.95579 1.72365 0.030912 -0.001814 -0.020971
7.16471 2.95420 3.62279 -0.010861 -0.005359 -0.017272
3.72784 16.01156 1.84736 0.013915 -0.010917 0.052249
2.80801 15.17482 2.36936 0.003893 0.003374 -0.004665
0.66122 2.88372 2.38428 0.020177 -0.000873 -0.016516
2.57802 2.90268 2.96268 0.006829 0.006458 0.007562
4.49451 2.89404 2.38528 -0.027190 -0.004104 0.015003
6.40758 2.88209 2.96588 0.007464 -0.000657 0.004578
6.39788 15.39439 4.81306 -0.009278 0.014001 0.001534
4.43367 16.29140 2.46460 -0.020755 -0.024259 -0.007815
4.63087 13.59980 2.21905 -0.016326 -0.001515 0.001586
-----------------------------------------------------------------------------------
total drift: -0.024148 0.027338 -0.009456
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -208.0331371192 eV
energy without entropy= -208.0351646668 energy(sigma->0) = -208.03381297
d Force = 0.3980766E-03[ 0.306E-03, 0.491E-03] d Energy = 0.3957967E-03 0.228E-05
d Force = 0.2977426E+01[ 0.298E+01, 0.298E+01] d Ewald = 0.2977427E+01-0.191E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000396 1 .order -0.000398 -0.000491 -0.000306
(g-gl).g = 0.160E-02 g.g = 0.144E-02 gl.gl = 0.198E-02
g(Force) = 0.144E-02 g(Stress)= 0.000E+00 ortho =-0.577E-05
gamma = 0.80913
trial = 0.34228
opt step = 0.90707 (harmonic = 0.90707) maximal distance =0.00657325
next E = -208.033391 (d E = -0.00065)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 144( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.5541036E-03 (-0.2648813E-01)
number of electron 143.9999849 magnetization
augmentation part -0.5737765 magnetization
free energy = -0.208032591244E+03 energy without entropy= -0.208034616671E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 144( 2) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.7604640E-03 (-0.8572080E-03)
number of electron 143.9999848 magnetization
augmentation part -0.5732493 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9433
0.9433
free energy = -0.208033351708E+03 energy without entropy= -0.208035376217E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 144( 3) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) : 0.1074086E-04 (-0.1505070E-04)
number of electron 143.9999848 magnetization
augmentation part -0.5730236 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5536
1.0512 2.0561
free energy = -0.208033340967E+03 energy without entropy= -0.208035365553E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 144( 4) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.8545925E-05 (-0.1476025E-04)
number of electron 143.9999848 magnetization
augmentation part -0.5735554 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3144
2.2689 0.9824 0.6918
free energy = -0.208033349513E+03 energy without entropy= -0.208035374236E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 144( 5) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2250312E-05 (-0.4895306E-05)
number of electron 143.9999848 magnetization
augmentation part -0.5735554 magnetization
free energy = -0.208033351763E+03 energy without entropy= -0.208035376319E+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 -88.6201 2 -88.6511 3 -88.6304 4 -88.6645 5 -88.4089
6 -88.3958 7 -88.5421 8 -88.6008 9 -88.5349 10 -89.0129
11 -88.6793 12 -89.0167 13 -88.6096 14 -88.6170 15 -88.6242
16 -88.6339 17 -89.1120 18 -89.1101 19 -88.5005 20 -88.5654
21 -89.0155 22 -88.6122 23 -89.0222 24 -76.0336 25 -76.0042
26 -75.8681 27 -75.8639 28 -75.8498 29 -75.8686 30 -76.9060
31 -32.9055 32 -39.2044 33 -39.1894 34 -39.1879 35 -39.2071
36 -40.1245 37 -40.5634 38 -40.1168
E-fermi : 0.5620 XC(G=0): -5.5969 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3791 2.00000
2 -20.5946 2.00000
3 -20.3300 2.00000
4 -20.2477 2.00000
5 -20.0644 2.00000
6 -20.0610 2.00000
7 -19.5647 2.00000
8 -11.2547 2.00000
9 -10.7836 2.00000
10 -10.2811 2.00000
11 -9.7064 2.00000
12 -9.3597 2.00000
13 -9.2352 2.00000
14 -9.1901 2.00000
15 -8.9785 2.00000
16 -8.8306 2.00000
17 -8.7031 2.00000
18 -8.4779 2.00000
19 -8.1718 2.00000
20 -8.0237 2.00000
21 -8.0172 2.00000
22 -7.8185 2.00000
23 -7.5204 2.00000
24 -7.1770 2.00000
25 -7.0273 2.00000
26 -6.7557 2.00000
27 -6.4893 2.00000
28 -6.2842 2.00000
29 -6.2498 2.00000
30 -5.8939 2.00000
31 -5.6532 2.00000
32 -5.6190 2.00000
33 -5.3343 2.00000
34 -5.2443 2.00000
35 -5.0715 2.00000
36 -4.6576 2.00000
37 -4.6304 2.00000
38 -4.4660 2.00000
39 -4.4221 2.00000
40 -4.0304 2.00000
41 -3.8968 2.00000
42 -3.8912 2.00000
43 -3.8570 2.00000
44 -3.7376 2.00000
45 -3.6275 2.00000
46 -3.5632 2.00000
47 -3.4835 2.00000
48 -3.4658 2.00000
49 -3.3734 2.00000
50 -3.1776 2.00000
51 -2.9678 2.00000
52 -2.9565 2.00000
53 -2.8544 2.00000
54 -2.6166 2.00000
55 -2.4552 2.00000
56 -2.4230 2.00000
57 -2.2070 2.00000
58 -2.1053 2.00000
59 -2.0481 2.00000
60 -1.8917 2.00000
61 -1.6445 2.00000
62 -1.5308 2.00000
63 -1.4506 2.00000
64 -1.4045 2.00000
65 -1.2066 2.00000
66 -1.1265 2.00000
67 -0.8371 2.00000
68 -0.5390 2.00000
69 -0.4535 2.00000
70 -0.2782 2.00000
71 0.0327 2.00117
72 0.3942 1.99867
73 1.4059 -0.00000
74 1.4818 -0.00000
75 1.6321 -0.00000
76 1.6586 -0.00000
77 1.8267 -0.00000
78 1.8724 -0.00000
79 1.9992 -0.00000
80 2.0881 -0.00000
81 2.2155 -0.00000
82 2.4437 -0.00000
83 2.6861 -0.00000
84 2.8553 -0.00000
85 3.0254 -0.00000
86 3.2306 -0.00000
87 3.2999 -0.00000
88 3.3681 -0.00000
89 3.3890 -0.00000
90 3.4478 -0.00000
91 3.6123 -0.00000
92 3.6763 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.3788 2.00000
2 -20.4401 2.00000
3 -20.4334 2.00000
4 -20.3298 2.00000
5 -20.2477 2.00000
6 -19.7110 2.00000
7 -19.6990 2.00000
8 -10.8839 2.00000
9 -10.6689 2.00000
10 -10.4909 2.00000
11 -10.0483 2.00000
12 -9.8906 2.00000
13 -9.4803 2.00000
14 -9.3457 2.00000
15 -9.0203 2.00000
16 -8.6505 2.00000
17 -8.4173 2.00000
18 -8.2601 2.00000
19 -8.2418 2.00000
20 -8.0521 2.00000
21 -7.7804 2.00000
22 -7.4092 2.00000
23 -7.3498 2.00000
24 -7.2147 2.00000
25 -7.0828 2.00000
26 -6.6955 2.00000
27 -6.3909 2.00000
28 -6.3855 2.00000
29 -6.3477 2.00000
30 -6.0014 2.00000
31 -5.7980 2.00000
32 -5.5107 2.00000
33 -5.2710 2.00000
34 -5.0618 2.00000
35 -4.7110 2.00000
36 -4.6077 2.00000
37 -4.2708 2.00000
38 -4.2676 2.00000
39 -4.2008 2.00000
40 -4.0802 2.00000
41 -4.0450 2.00000
42 -3.8634 2.00000
43 -3.7906 2.00000
44 -3.7508 2.00000
45 -3.6638 2.00000
46 -3.6341 2.00000
47 -3.5319 2.00000
48 -3.4656 2.00000
49 -3.2535 2.00000
50 -3.2367 2.00000
51 -2.9725 2.00000
52 -2.8417 2.00000
53 -2.7637 2.00000
54 -2.7153 2.00000
55 -2.5969 2.00000
56 -2.5713 2.00000
57 -2.3471 2.00000
58 -2.1982 2.00000
59 -2.0272 2.00000
60 -2.0232 2.00000
61 -2.0012 2.00000
62 -1.8922 2.00000
63 -1.7443 2.00000
64 -1.5621 2.00000
65 -1.3900 2.00000
66 -1.2135 2.00000
67 -1.1792 2.00000
68 -1.1032 2.00000
69 -1.0593 2.00000
70 -0.7103 2.00000
71 -0.4787 2.00000
72 -0.3734 2.00000
73 1.4318 -0.00000
74 1.5232 -0.00000
75 1.7016 -0.00000
76 1.8351 -0.00000
77 2.1259 -0.00000
78 2.2789 -0.00000
79 2.4161 -0.00000
80 2.8142 -0.00000
81 2.9515 -0.00000
82 3.0265 -0.00000
83 3.2544 -0.00000
84 3.3463 -0.00000
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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
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2 -20.4162 2.00000
3 -20.4093 2.00000
4 -20.3178 2.00000
5 -20.2576 2.00000
6 -19.7386 2.00000
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63 -1.4509 2.00000
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78 2.7487 -0.00000
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90 4.1195 -0.00000
91 4.1529 -0.00000
92 4.2790 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.049 26.580 0.001 0.001 -0.000 0.002 0.001 -0.000
26.580 37.094 0.001 0.001 -0.000 0.002 0.002 -0.001
0.001 0.001 4.274 -0.000 -0.000 7.969 -0.001 -0.000
0.001 0.001 -0.000 4.274 0.000 -0.001 7.969 0.000
-0.000 -0.000 -0.000 0.000 4.274 -0.000 0.000 7.969
0.002 0.002 7.969 -0.001 -0.000 14.869 -0.001 -0.000
0.001 0.002 -0.001 7.969 0.000 -0.001 14.869 0.000
-0.000 -0.001 -0.000 0.000 7.969 -0.000 0.000 14.868
total augmentation occupancy for first ion, spin component: 1
5.573 -2.087 0.008 0.043 0.007 -0.002 -0.013 -0.003
-2.087 0.895 -0.016 -0.040 -0.003 0.004 0.009 0.001
0.008 -0.016 2.982 0.005 -0.001 -0.669 0.001 0.000
0.043 -0.040 0.005 2.906 -0.004 0.001 -0.653 0.001
0.007 -0.003 -0.001 -0.004 2.910 0.000 0.002 -0.646
-0.002 0.004 -0.669 0.001 0.000 0.158 -0.001 -0.000
-0.013 0.009 0.001 -0.653 0.002 -0.001 0.154 -0.000
-0.003 0.001 0.000 0.001 -0.646 -0.000 -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 54.17790 54.17790 54.17790
Ewald 13320.83049-16068.20317 13305.15729 26.46104 81.56652 -76.63182
Hartree 14770.17540-13547.86519 14654.76660 -7.65475 28.33443 -8.68299
E(xc) -533.93914 -534.90533 -532.94855 0.15042 0.16090 -0.13990
Local -29893.07423 27781.98578-29736.97445 -14.15113 -94.59276 73.69615
n-local 696.29327 693.67267 687.15959 0.60239 0.27627 -4.35876
augment -87.22101 -83.34383 -86.33282 -0.35746 -0.73805 1.07537
Kinetic 1675.00316 1699.41125 1650.22325 -4.90372 -14.75358 14.98878
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.2458376 -5.0699263 -4.7711843 0.1467904 0.2537168 -0.0531821
in kB 3.4215659 -7.7241057 -7.2689679 0.2236374 0.3865411 -0.0810237
external PRESSURE = -3.8571692 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
-----------------------------------------------------------------------------------------------
0.273E+00 0.926E+02 0.322E+01 -.193E+00 -.929E+02 -.346E+01 -.773E-01 0.326E+00 0.252E+00 -.396E-03 -.109E-02 0.366E-03
-.685E+00 0.985E+01 -.683E-02 0.696E+00 -.980E+01 -.126E+00 -.512E-02 -.480E-01 0.140E+00 -.160E-03 -.105E-02 -.523E-04
0.770E+00 0.909E+02 -.354E+01 -.699E+00 -.913E+02 0.366E+01 -.739E-01 0.396E+00 -.126E+00 -.785E-03 -.107E-02 -.204E-04
0.724E+00 0.749E+01 0.200E+01 -.623E+00 -.756E+01 -.152E+01 -.999E-01 0.694E-01 -.474E+00 -.904E-03 -.969E-03 -.727E-04
0.209E+02 -.318E+03 0.349E+02 -.200E+02 0.319E+03 -.329E+02 -.917E+00 -.170E+01 -.191E+01 -.208E-02 0.231E-02 -.318E-03
-.142E+02 -.322E+03 -.404E+02 0.130E+02 0.324E+03 0.382E+02 0.118E+01 -.221E+01 0.224E+01 -.308E-03 0.385E-02 0.634E-03
-.283E+01 -.168E+03 -.924E+01 0.315E+01 0.168E+03 0.823E+01 -.298E+00 0.271E+00 0.101E+01 -.366E-03 0.266E-02 -.728E-05
-.384E+01 -.183E+03 0.139E+02 0.355E+01 0.182E+03 -.119E+02 0.270E+00 0.396E+00 -.203E+01 0.444E-03 0.245E-02 0.785E-03
-.213E+01 -.760E+02 -.110E+01 0.200E+01 0.767E+02 0.806E+00 0.124E+00 -.662E+00 0.279E+00 -.571E-03 -.609E-03 0.568E-03
0.280E+01 0.189E+03 0.502E+02 -.276E+01 -.188E+03 -.519E+02 -.375E-01 -.144E+01 0.169E+01 -.240E-03 -.322E-02 0.751E-03
0.206E+00 -.843E+02 -.262E+01 -.456E+00 0.839E+02 0.212E+01 0.264E+00 0.406E+00 0.512E+00 -.187E-03 -.165E-03 -.221E-03
0.276E+01 0.187E+03 -.503E+02 -.278E+01 -.186E+03 0.521E+02 0.283E-01 -.129E+01 -.173E+01 -.113E-03 -.300E-02 -.440E-03
0.238E+00 0.933E+02 0.263E+01 -.257E+00 -.936E+02 -.291E+01 0.168E-01 0.274E+00 0.280E+00 0.453E-03 -.114E-02 -.177E-03
0.823E+00 0.127E+02 -.107E+01 -.785E+00 -.126E+02 0.678E+00 -.344E-01 -.137E+00 0.384E+00 0.731E-04 -.128E-02 0.399E-03
-.287E+00 0.929E+02 -.294E+01 0.253E+00 -.932E+02 0.320E+01 0.316E-01 0.330E+00 -.273E+00 0.611E-03 -.159E-02 -.291E-03
-.821E+00 0.114E+02 0.501E+00 0.637E+00 -.113E+02 -.328E+00 0.180E+00 -.176E+00 -.176E+00 0.859E-03 -.995E-03 -.131E-03
-.365E+02 -.250E+03 0.127E+02 0.399E+02 0.248E+03 -.126E+02 -.342E+01 0.172E+01 -.162E+00 -.334E-02 0.657E-02 0.139E-05
0.131E+02 -.120E+03 0.504E+02 -.131E+02 0.119E+03 -.510E+02 0.815E-01 0.112E+01 0.592E+00 0.229E-03 0.585E-02 0.288E-02
-.119E+01 -.167E+03 0.673E+01 0.123E+01 0.168E+03 -.596E+01 -.738E-01 -.418E+00 -.765E+00 0.757E-04 0.330E-02 0.627E-04
0.274E+01 -.711E+02 -.100E+01 -.263E+01 0.716E+02 0.795E+00 -.119E+00 -.494E+00 0.208E+00 0.139E-03 0.772E-03 0.393E-03
0.215E+01 0.188E+03 0.502E+02 -.217E+01 -.187E+03 -.518E+02 0.152E-01 -.141E+01 0.159E+01 0.568E-03 -.312E-02 0.215E-03
0.932E-01 -.752E+02 -.177E+01 0.216E+00 0.751E+02 0.152E+01 -.305E+00 0.148E+00 0.258E+00 0.522E-03 -.320E-03 -.933E-03
0.240E+01 0.189E+03 -.500E+02 -.236E+01 -.187E+03 0.517E+02 -.403E-01 -.140E+01 -.164E+01 0.172E-03 -.312E-02 -.862E-03
-.401E+02 -.424E+03 0.350E+01 0.720E+02 0.441E+03 -.104E+02 -.319E+02 -.173E+02 0.692E+01 0.504E-02 -.128E-02 -.315E-02
0.156E+02 -.628E+03 0.107E+02 -.226E+02 0.649E+03 -.419E+02 0.706E+01 -.206E+02 0.311E+02 -.765E-02 0.139E-01 -.142E-01
-.258E+02 0.615E+03 0.504E+02 0.494E+02 -.636E+03 -.570E+02 -.236E+02 0.209E+02 0.659E+01 0.531E-03 -.647E-02 0.130E-02
-.257E+02 0.611E+03 -.504E+02 0.492E+02 -.631E+03 0.568E+02 -.236E+02 0.205E+02 -.640E+01 0.213E-02 -.798E-02 -.804E-03
-.259E+02 0.616E+03 0.510E+02 0.492E+02 -.638E+03 -.579E+02 -.233E+02 0.213E+02 0.683E+01 0.443E-02 -.778E-02 -.198E-02
-.259E+02 0.616E+03 -.504E+02 0.494E+02 -.637E+03 0.572E+02 -.235E+02 0.210E+02 -.673E+01 0.221E-02 -.478E-02 -.133E-03
-.192E+02 -.651E+03 0.766E+02 0.166E+02 0.663E+03 -.116E+03 0.261E+01 -.121E+02 0.398E+02 0.175E-01 -.739E-03 0.222E-01
0.705E+02 -.228E+03 -.339E+02 -.725E+02 0.225E+03 0.358E+02 0.198E+01 0.289E+01 -.181E+01 -.234E-02 -.127E-02 0.456E-02
0.414E+02 0.107E+03 -.313E+02 -.467E+02 -.107E+03 0.360E+02 0.528E+01 0.738E+00 -.471E+01 0.683E-03 -.451E-03 -.488E-03
0.413E+02 0.107E+03 0.308E+02 -.466E+02 -.107E+03 -.355E+02 0.527E+01 0.782E+00 0.467E+01 0.275E-03 -.597E-03 0.190E-03
0.410E+02 0.106E+03 -.316E+02 -.462E+02 -.107E+03 0.364E+02 0.525E+01 0.656E+00 -.475E+01 0.394E-03 -.642E-03 -.241E-03
0.414E+02 0.107E+03 0.314E+02 -.467E+02 -.107E+03 -.362E+02 0.527E+01 0.730E+00 0.472E+01 0.740E-03 -.420E-03 0.467E-03
0.224E+02 -.106E+03 -.786E+02 -.248E+02 0.107E+03 0.865E+02 0.233E+01 -.718E+00 -.782E+01 0.504E-03 0.752E-03 -.359E-02
-.594E+02 -.129E+03 -.478E+02 0.654E+02 0.131E+03 0.527E+02 -.604E+01 -.244E+01 -.500E+01 0.236E-02 0.669E-03 0.237E-02
0.553E+02 -.771E+02 -.520E+02 -.611E+02 0.787E+02 0.572E+02 0.586E+01 -.159E+01 -.521E+01 0.231E-02 0.102E-03 -.163E-02
-----------------------------------------------------------------------------------------------
0.942E+02 -.287E+02 -.584E+02 -.284E-13 -.540E-12 -.213E-13 -.943E+02 0.288E+02 0.584E+02 0.238E-01 -.120E-01 0.842E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.31255 6.25200 1.96886 0.002757 0.001198 0.006899
1.31216 8.20304 0.63931 0.006030 0.003164 0.008105
3.22109 6.27060 3.37181 -0.002989 0.005404 -0.008364
3.22889 8.23134 4.69494 0.000657 0.000718 0.004501
1.24402 14.19053 1.55992 0.013421 0.003408 -0.005457
2.30423 14.26488 4.07961 0.005660 -0.021552 0.008361
1.30531 11.99590 0.68710 0.018730 -0.008711 0.001171
3.18249 12.13584 4.71818 -0.021859 0.005998 0.002066
1.30091 10.09855 2.04219 -0.001645 -0.002045 -0.010424
1.33984 4.26298 0.65496 -0.002436 0.007355 0.013772
3.23952 10.18711 3.35238 0.014702 0.001140 0.013604
3.25531 4.28254 4.69635 0.005861 -0.014535 -0.011258
5.14031 6.24304 1.98786 -0.001352 -0.001607 0.005278
5.13043 8.17799 0.64893 0.004124 0.013588 -0.010504
7.06319 6.24922 3.36899 -0.001197 0.005019 -0.008747
7.04478 8.18919 4.71209 -0.002158 0.000782 -0.002886
0.01565 14.03709 3.53668 -0.001483 0.047218 -0.015329
5.16499 12.08986 0.58679 0.028155 -0.022432 -0.039566
7.10050 12.05177 4.66769 -0.039429 -0.004499 0.002795
5.13336 10.13804 1.94905 -0.014223 0.004980 0.000837
5.17316 4.26715 0.65677 -0.005363 -0.008502 0.012981
7.02603 10.10729 3.34669 0.005234 0.020034 0.007212
7.08857 4.26403 4.69121 0.005399 -0.002407 -0.001668
5.35953 13.42878 1.58936 -0.010735 0.024666 0.025944
6.66117 15.33575 3.87279 0.030608 -0.040421 -0.067025
1.42047 2.95685 1.72857 -0.002810 -0.003389 -0.002455
3.33859 2.98204 3.61600 -0.005589 -0.001275 -0.003957
5.24864 2.95468 1.72323 0.024546 0.004777 -0.022023
7.16520 2.95358 3.62279 -0.004768 -0.002423 -0.008451
3.73045 16.01046 1.85145 0.029780 0.000900 0.048641
2.80922 15.17517 2.37214 -0.002385 -0.000337 0.005380
0.66221 2.88327 2.38382 -0.001119 -0.003324 0.000695
2.57870 2.90167 2.96263 0.003140 0.006285 0.004457
4.49512 2.89282 2.38487 -0.022042 -0.003061 0.011157
6.40851 2.88129 2.96576 -0.000098 -0.001344 -0.001238
6.39794 15.39802 4.80963 -0.023798 0.016092 0.057249
4.43732 16.29003 2.46814 -0.033642 -0.031203 -0.013928
4.62831 13.60110 2.21606 0.002315 0.000340 -0.007825
-----------------------------------------------------------------------------------
total drift: -0.020447 0.020300 -0.006506
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -208.0333517634 eV
energy without entropy= -208.0353763192 energy(sigma->0) = -208.03402662
d Force = 0.2030328E-03[-0.980E-04, 0.504E-03] d Energy = 0.2146441E-03-0.116E-04
d Force = 0.4912433E+01[ 0.491E+01, 0.491E+01] d Ewald = 0.4912434E+01-0.123E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 145( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.2365905E-03 (-0.1612531E-01)
number of electron 143.9999849 magnetization
augmentation part -0.5736343 magnetization
free energy = -0.208033112923E+03 energy without entropy= -0.208035136521E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 145( 2) ---------------------------------------
eigenvalue-minimisations : 804
total energy-change (2. order) :-0.5307606E-03 (-0.6018336E-03)
number of electron 143.9999849 magnetization
augmentation part -0.5730464 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8723
0.8723
free energy = -0.208033643683E+03 energy without entropy= -0.208035666725E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 145( 3) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) : 0.1246808E-04 (-0.1406984E-04)
number of electron 143.9999849 magnetization
augmentation part -0.5728697 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3234
1.3234 1.3234
free energy = -0.208033631215E+03 energy without entropy= -0.208035654358E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 145( 4) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.1164894E-05 (-0.7804324E-05)
number of electron 143.9999849 magnetization
augmentation part -0.5728697 magnetization
free energy = -0.208033630050E+03 energy without entropy= -0.208035653275E+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 -88.6194 2 -88.6503 3 -88.6299 4 -88.6637 5 -88.4093
6 -88.3958 7 -88.5416 8 -88.6000 9 -88.5343 10 -89.0124
11 -88.6790 12 -89.0167 13 -88.6089 14 -88.6161 15 -88.6234
16 -88.6331 17 -89.1120 18 -89.1094 19 -88.4999 20 -88.5647
21 -89.0143 22 -88.6114 23 -89.0212 24 -76.0350 25 -76.0048
26 -75.8671 27 -75.8647 28 -75.8489 29 -75.8670 30 -76.9085
31 -32.9056 32 -39.2088 33 -39.1929 34 -39.1772 35 -39.2090
36 -40.1096 37 -40.5811 38 -40.1199
E-fermi : 0.5630 XC(G=0): -5.5961 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 54.17790 54.17790 54.17790
Ewald 13318.62537-16064.89504 13301.03242 26.17080 82.10024 -75.92873
Hartree 14767.48140-13544.69155 14651.36683 -7.75163 28.57976 -8.35334
E(xc) -533.93363 -534.90081 -532.94594 0.14982 0.16235 -0.13967
Local -29888.01648 27775.55042-29729.57302 -13.79907 -95.29852 72.76834
n-local 696.27555 693.62764 687.11609 0.58741 0.26997 -4.35878
augment -87.22703 -83.33988 -86.32103 -0.35467 -0.74111 1.07036
Kinetic 1674.90012 1699.38356 1650.33102 -4.84342 -14.81532 14.93233
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.2832027 -5.0877641 -4.8157432 0.1592291 0.2573678 -0.0095007
in kB 3.4784921 -7.7512818 -7.3368540 0.2425879 0.3921036 -0.0144745
external PRESSURE = -3.8698812 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)
-----------------------------------------------------------------------------------
1.31241 6.25217 1.96906 0.003125 -0.002195 0.002179
1.31143 8.20309 0.63930 0.006008 0.002139 0.007628
3.22073 6.27042 3.37174 0.001855 0.001227 -0.007170
3.22795 8.23112 4.69490 0.007049 0.001163 0.006819
1.24548 14.19155 1.55939 0.012409 0.001890 -0.005619
2.30316 14.26541 4.08135 0.006940 -0.020231 0.007866
1.30508 11.99660 0.68709 0.021751 -0.016251 0.003885
3.18277 12.13596 4.71841 -0.028948 0.007333 0.001559
1.30008 10.09840 2.04235 0.004257 0.004806 -0.015675
1.33990 4.26296 0.65501 -0.001649 0.003288 0.014328
3.23894 10.18700 3.35248 0.014600 0.002859 0.013684
3.25547 4.28185 4.69617 0.003015 -0.012532 -0.010969
5.14033 6.24289 1.98755 -0.004515 -0.005194 0.008605
5.12973 8.17784 0.64920 0.004785 0.016414 -0.015121
7.06319 6.24884 3.36876 -0.003871 0.008256 -0.006233
7.04413 8.18917 4.71184 -0.002784 -0.001204 -0.000337
0.01529 14.03808 3.53525 0.003344 0.035395 -0.018052
5.16474 12.09021 0.58704 0.034029 -0.029183 -0.045030
7.10036 12.05286 4.66751 -0.039914 -0.005212 0.001515
5.13276 10.13835 1.94925 -0.011451 0.000409 -0.001245
5.17335 4.26653 0.65668 -0.005529 -0.002267 0.008709
7.02569 10.10746 3.34672 0.001917 0.023200 0.011572
7.08865 4.26378 4.69099 0.005798 -0.004464 -0.001254
5.35954 13.42854 1.58980 -0.007235 0.026026 0.022087
6.66069 15.33631 3.87017 0.007580 -0.026814 0.008290
1.42062 2.95643 1.72851 0.009397 0.004262 -0.015960
3.33891 2.98133 3.61582 0.000298 0.002399 -0.000283
5.24954 2.95404 1.72263 -0.007982 0.001547 0.006297
7.16544 2.95316 3.62266 0.000987 0.001791 0.000684
3.73258 16.00976 1.85481 -0.006837 -0.006627 -0.002916
2.80997 15.17539 2.37401 -0.005737 -0.003653 0.009388
0.66282 2.88293 2.38353 -0.013396 -0.005197 0.010517
2.57918 2.90111 2.96267 -0.004106 0.004771 -0.001539
4.49519 2.89198 2.38477 0.003895 -0.001234 -0.009511
6.40911 2.88076 2.96567 -0.006420 -0.001963 -0.006426
6.39762 15.40059 4.80828 -0.005035 0.009207 -0.004220
4.43917 16.28868 2.47021 0.003709 -0.017255 0.023387
4.62671 13.60194 2.21402 -0.001339 0.003092 -0.001437
-----------------------------------------------------------------------------------
total drift: -0.021429 0.032192 -0.005003
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -208.0336300501 eV
energy without entropy= -208.0356532747 energy(sigma->0) = -208.03430446
d Force = 0.2331857E-03[ 0.550E-04, 0.411E-03] d Energy = 0.2782868E-03-0.451E-04
d Force = 0.3021867E+01[ 0.302E+01, 0.302E+01] d Ewald = 0.3021867E+01-0.160E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000278 1 .order -0.000233 -0.000411 -0.000055
(g-gl).g = 0.168E-02 g.g = 0.153E-02 gl.gl = 0.144E-02
g(Force) = 0.153E-02 g(Stress)= 0.000E+00 ortho =-0.174E-03
gamma = 1.17155
trial = 0.30950
opt step = 0.33570 (harmonic = 0.35729) maximal distance =0.00363779
next E = -208.033632 (d E = -0.00028)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 146( 1) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.1167945E-04 (-0.1208623E-03)
number of electron 143.9999849 magnetization
augmentation part -0.5734240 magnetization
free energy = -0.208033642894E+03 energy without entropy= -0.208035665926E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 146( 2) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4133890E-06 (-0.5149566E-05)
number of electron 143.9999849 magnetization
augmentation part -0.5734240 magnetization
free energy = -0.208033643308E+03 energy without entropy= -0.208035666225E+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 -88.6191 2 -88.6499 3 -88.6295 4 -88.6633 5 -88.4094
6 -88.3958 7 -88.5413 8 -88.5997 9 -88.5339 10 -89.0121
11 -88.6786 12 -89.0164 13 -88.6085 14 -88.6156 15 -88.6230
16 -88.6327 17 -89.1119 18 -89.1091 19 -88.4994 20 -88.5642
21 -89.0139 22 -88.6110 23 -89.0209 24 -76.0377 25 -76.0114
26 -75.8685 27 -75.8674 28 -75.8494 29 -75.8683 30 -76.9041
31 -32.9055 32 -39.2093 33 -39.1935 34 -39.1763 35 -39.2092
36 -40.1096 37 -40.5816 38 -40.1204
E-fermi : 0.5634 XC(G=0): -5.5954 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3852 2.00000
2 -20.5945 2.00000
3 -20.3334 2.00000
4 -20.2476 2.00000
5 -20.0660 2.00000
6 -20.0595 2.00000
7 -19.5650 2.00000
8 -11.2528 2.00000
9 -10.7824 2.00000
10 -10.2810 2.00000
11 -9.7090 2.00000
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13 -9.2338 2.00000
14 -9.1891 2.00000
15 -8.9778 2.00000
16 -8.8302 2.00000
17 -8.7016 2.00000
18 -8.4782 2.00000
19 -8.1704 2.00000
20 -8.0235 2.00000
21 -8.0164 2.00000
22 -7.8173 2.00000
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25 -7.0254 2.00000
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29 -6.2488 2.00000
30 -5.8932 2.00000
31 -5.6531 2.00000
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49 -3.3742 2.00000
50 -3.1765 2.00000
51 -2.9663 2.00000
52 -2.9548 2.00000
53 -2.8543 2.00000
54 -2.6158 2.00000
55 -2.4537 2.00000
56 -2.4217 2.00000
57 -2.2056 2.00000
58 -2.1041 2.00000
59 -2.0470 2.00000
60 -1.8906 2.00000
61 -1.6444 2.00000
62 -1.5296 2.00000
63 -1.4491 2.00000
64 -1.4047 2.00000
65 -1.2059 2.00000
66 -1.1260 2.00000
67 -0.8351 2.00000
68 -0.5381 2.00000
69 -0.4520 2.00000
70 -0.2772 2.00000
71 0.0334 2.00115
72 0.3956 1.99869
73 1.4074 -0.00000
74 1.4832 -0.00000
75 1.6323 -0.00000
76 1.6599 -0.00000
77 1.8277 -0.00000
78 1.8734 -0.00000
79 2.0008 -0.00000
80 2.0886 -0.00000
81 2.2167 -0.00000
82 2.4444 -0.00000
83 2.6874 -0.00000
84 2.8560 -0.00000
85 3.0267 -0.00000
86 3.2314 -0.00000
87 3.3007 -0.00000
88 3.3693 -0.00000
89 3.3905 -0.00000
90 3.4485 -0.00000
91 3.6129 -0.00000
92 3.6764 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.3850 2.00000
2 -20.4417 2.00000
3 -20.4317 2.00000
4 -20.3332 2.00000
5 -20.2476 2.00000
6 -19.7115 2.00000
7 -19.6989 2.00000
8 -10.8825 2.00000
9 -10.6666 2.00000
10 -10.4905 2.00000
11 -10.0466 2.00000
12 -9.8913 2.00000
13 -9.4876 2.00000
14 -9.3450 2.00000
15 -9.0204 2.00000
16 -8.6506 2.00000
17 -8.4176 2.00000
18 -8.2611 2.00000
19 -8.2391 2.00000
20 -8.0511 2.00000
21 -7.7802 2.00000
22 -7.4069 2.00000
23 -7.3481 2.00000
24 -7.2138 2.00000
25 -7.0823 2.00000
26 -6.6934 2.00000
27 -6.3899 2.00000
28 -6.3849 2.00000
29 -6.3469 2.00000
30 -6.0007 2.00000
31 -5.7980 2.00000
32 -5.5095 2.00000
33 -5.2709 2.00000
34 -5.0607 2.00000
35 -4.7119 2.00000
36 -4.6090 2.00000
37 -4.2709 2.00000
38 -4.2668 2.00000
39 -4.2008 2.00000
40 -4.0810 2.00000
41 -4.0465 2.00000
42 -3.8639 2.00000
43 -3.7901 2.00000
44 -3.7513 2.00000
45 -3.6645 2.00000
46 -3.6352 2.00000
47 -3.5314 2.00000
48 -3.4655 2.00000
49 -3.2533 2.00000
50 -3.2359 2.00000
51 -2.9715 2.00000
52 -2.8401 2.00000
53 -2.7618 2.00000
54 -2.7148 2.00000
55 -2.5962 2.00000
56 -2.5704 2.00000
57 -2.3462 2.00000
58 -2.1981 2.00000
59 -2.0263 2.00000
60 -2.0219 2.00000
61 -1.9995 2.00000
62 -1.8912 2.00000
63 -1.7441 2.00000
64 -1.5611 2.00000
65 -1.3887 2.00000
66 -1.2140 2.00000
67 -1.1781 2.00000
68 -1.1018 2.00000
69 -1.0584 2.00000
70 -0.7095 2.00000
71 -0.4766 2.00000
72 -0.3724 2.00000
73 1.4320 -0.00000
74 1.5246 -0.00000
75 1.7026 -0.00000
76 1.8364 -0.00000
77 2.1281 -0.00000
78 2.2803 -0.00000
79 2.4168 -0.00000
80 2.8138 -0.00000
81 2.9522 -0.00000
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85 3.4819 -0.00000
86 3.5243 -0.00000
87 3.6844 -0.00000
88 3.6880 -0.00000
89 3.8542 -0.00000
90 3.8759 -0.00000
91 3.9673 -0.00000
92 4.2691 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.3848 2.00000
2 -20.5633 2.00000
3 -20.3221 2.00000
4 -20.2571 2.00000
5 -20.0641 2.00000
6 -20.0576 2.00000
7 -19.6080 2.00000
8 -10.7970 2.00000
9 -10.4078 2.00000
10 -10.0051 2.00000
11 -9.6709 2.00000
12 -9.3941 2.00000
13 -9.3019 2.00000
14 -9.1997 2.00000
15 -9.1256 2.00000
16 -9.1115 2.00000
17 -8.9164 2.00000
18 -8.7867 2.00000
19 -8.4768 2.00000
20 -8.2576 2.00000
21 -8.2274 2.00000
22 -7.9070 2.00000
23 -7.6183 2.00000
24 -7.2118 2.00000
25 -7.0925 2.00000
26 -6.9316 2.00000
27 -6.4766 2.00000
28 -6.3313 2.00000
29 -6.0987 2.00000
30 -5.7688 2.00000
31 -5.7380 2.00000
32 -5.7120 2.00000
33 -5.6387 2.00000
34 -5.3987 2.00000
35 -4.9692 2.00000
36 -4.8730 2.00000
37 -4.6928 2.00000
38 -4.5655 2.00000
39 -4.4425 2.00000
40 -4.4351 2.00000
41 -4.4001 2.00000
42 -4.1458 2.00000
43 -3.9524 2.00000
44 -3.7235 2.00000
45 -3.6781 2.00000
46 -3.5434 2.00000
47 -3.4138 2.00000
48 -3.3639 2.00000
49 -3.3028 2.00000
50 -3.0709 2.00000
51 -2.7509 2.00000
52 -2.6737 2.00000
53 -2.6179 2.00000
54 -2.4576 2.00000
55 -2.2618 2.00000
56 -2.0523 2.00000
57 -1.8703 2.00000
58 -1.7399 2.00000
59 -1.6317 2.00000
60 -1.5976 2.00000
61 -1.5373 2.00000
62 -1.2715 2.00000
63 -1.1960 2.00000
64 -1.0830 2.00000
65 -0.9306 2.00000
66 -0.7630 2.00000
67 -0.6812 2.00000
68 -0.6162 2.00000
69 -0.5740 2.00000
70 -0.3599 2.00000
71 -0.2047 2.00000
72 -0.1079 2.00002
73 1.5451 -0.00000
74 1.6284 -0.00000
75 2.1103 -0.00000
76 2.2220 -0.00000
77 2.3317 -0.00000
78 2.4069 -0.00000
79 2.4605 -0.00000
80 2.5205 -0.00000
81 2.6199 -0.00000
82 2.7515 -0.00000
83 2.8023 -0.00000
84 3.0164 -0.00000
85 3.2297 -0.00000
86 3.3436 -0.00000
87 3.4155 -0.00000
88 3.4884 -0.00000
89 3.5749 -0.00000
90 3.8129 -0.00000
91 3.9201 -0.00000
92 3.9746 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.3845 2.00000
2 -20.4178 2.00000
3 -20.4076 2.00000
4 -20.3217 2.00000
5 -20.2570 2.00000
6 -19.7390 2.00000
7 -19.7266 2.00000
8 -10.4691 2.00000
9 -10.2411 2.00000
10 -10.1223 2.00000
11 -9.7683 2.00000
12 -9.7040 2.00000
13 -9.4419 2.00000
14 -9.3281 2.00000
15 -9.1302 2.00000
16 -8.9514 2.00000
17 -8.9099 2.00000
18 -8.8841 2.00000
19 -8.8242 2.00000
20 -8.3326 2.00000
21 -8.3223 2.00000
22 -8.1492 2.00000
23 -7.6471 2.00000
24 -7.1330 2.00000
25 -7.1161 2.00000
26 -6.6162 2.00000
27 -6.3161 2.00000
28 -5.9161 2.00000
29 -5.7086 2.00000
30 -5.6142 2.00000
31 -5.4738 2.00000
32 -5.3411 2.00000
33 -5.3092 2.00000
34 -5.1172 2.00000
35 -4.9151 2.00000
36 -4.7399 2.00000
37 -4.5984 2.00000
38 -4.4996 2.00000
39 -4.3220 2.00000
40 -4.2535 2.00000
41 -4.0538 2.00000
42 -4.0386 2.00000
43 -3.9894 2.00000
44 -3.9555 2.00000
45 -3.7814 2.00000
46 -3.6901 2.00000
47 -3.4427 2.00000
48 -3.3129 2.00000
49 -3.2819 2.00000
50 -3.1425 2.00000
51 -3.0917 2.00000
52 -3.0090 2.00000
53 -2.8682 2.00000
54 -2.7118 2.00000
55 -2.6649 2.00000
56 -2.5166 2.00000
57 -2.3152 2.00000
58 -2.1359 2.00000
59 -2.0502 2.00000
60 -1.9188 2.00000
61 -1.7224 2.00000
62 -1.4881 2.00000
63 -1.4504 2.00000
64 -1.3664 2.00000
65 -1.2423 2.00000
66 -1.0184 2.00000
67 -0.9459 2.00000
68 -0.8443 2.00000
69 -0.6063 2.00000
70 -0.4805 2.00000
71 -0.3598 2.00000
72 -0.0792 2.00005
73 1.7223 -0.00000
74 2.1046 -0.00000
75 2.4703 -0.00000
76 2.5389 -0.00000
77 2.5837 -0.00000
78 2.7490 -0.00000
79 2.7834 -0.00000
80 2.9184 -0.00000
81 3.0451 -0.00000
82 3.1265 -0.00000
83 3.3066 -0.00000
84 3.4758 -0.00000
85 3.5520 -0.00000
86 3.6304 -0.00000
87 3.8103 -0.00000
88 3.9282 -0.00000
89 4.0399 -0.00000
90 4.1196 -0.00000
91 4.1538 -0.00000
92 4.2798 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.049 26.580 0.001 0.001 -0.000 0.002 0.001 -0.000
26.580 37.094 0.001 0.001 -0.000 0.002 0.002 -0.001
0.001 0.001 4.274 -0.000 -0.000 7.969 -0.000 -0.000
0.001 0.001 -0.000 4.274 0.000 -0.000 7.969 0.000
-0.000 -0.000 -0.000 0.000 4.274 -0.000 0.000 7.969
0.002 0.002 7.969 -0.000 -0.000 14.869 -0.001 -0.000
0.001 0.002 -0.000 7.969 0.000 -0.001 14.869 0.000
-0.000 -0.001 -0.000 0.000 7.969 -0.000 0.000 14.868
total augmentation occupancy for first ion, spin component: 1
5.573 -2.087 0.008 0.045 0.007 -0.002 -0.013 -0.003
-2.087 0.895 -0.015 -0.041 -0.003 0.004 0.010 0.001
0.008 -0.015 2.981 0.005 -0.001 -0.668 0.001 0.000
0.045 -0.041 0.005 2.907 -0.004 0.001 -0.653 0.001
0.007 -0.003 -0.001 -0.004 2.911 0.000 0.001 -0.646
-0.002 0.004 -0.668 0.001 0.000 0.158 -0.001 -0.000
-0.013 0.010 0.001 -0.653 0.001 -0.001 0.154 -0.000
-0.003 0.001 0.000 0.001 -0.646 -0.000 -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 54.17790 54.17790 54.17790
Ewald 13318.43875-16064.61499 13300.68317 26.14620 82.14538 -75.86904
Hartree 14767.18901-13544.32044 14651.00605 -7.75920 28.60322 -8.32311
E(xc) -533.93065 -534.89782 -532.94296 0.14980 0.16248 -0.13979
Local -29887.51371 27774.90920-29728.86087 -13.76941 -95.36072 72.68527
n-local 696.26726 693.61813 687.10618 0.58560 0.26811 -4.35816
augment -87.22572 -83.33746 -86.31812 -0.35424 -0.74151 1.07017
Kinetic 1674.90966 1699.39835 1650.35881 -4.83891 -14.82104 14.93034
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.3125027 -5.0671340 -4.7898353 0.1598427 0.2559279 -0.0043227
in kB 3.5231311 -7.7198515 -7.2973830 0.2435226 0.3899099 -0.0065857
external PRESSURE = -3.8313678 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
-----------------------------------------------------------------------------------------------
0.256E+00 0.925E+02 0.324E+01 -.177E+00 -.929E+02 -.348E+01 -.760E-01 0.320E+00 0.240E+00 0.133E-03 0.404E-03 -.114E-03
-.674E+00 0.983E+01 -.656E-02 0.685E+00 -.978E+01 -.129E+00 -.555E-02 -.488E-01 0.143E+00 0.103E-03 0.730E-05 0.883E-05
0.724E+00 0.909E+02 -.355E+01 -.658E+00 -.913E+02 0.366E+01 -.640E-01 0.389E+00 -.122E+00 0.111E-03 0.355E-03 0.152E-03
0.695E+00 0.750E+01 0.199E+01 -.598E+00 -.757E+01 -.151E+01 -.907E-01 0.700E-01 -.473E+00 0.173E-03 -.546E-06 -.767E-04
0.209E+02 -.318E+03 0.349E+02 -.200E+02 0.320E+03 -.330E+02 -.917E+00 -.170E+01 -.192E+01 -.161E-03 0.290E-03 -.155E-03
-.141E+02 -.322E+03 -.404E+02 0.130E+02 0.324E+03 0.382E+02 0.118E+01 -.221E+01 0.225E+01 -.178E-03 0.166E-03 0.233E-03
-.280E+01 -.168E+03 -.926E+01 0.312E+01 0.168E+03 0.824E+01 -.296E+00 0.261E+00 0.102E+01 -.147E-03 -.426E-03 -.368E-04
-.381E+01 -.183E+03 0.139E+02 0.352E+01 0.182E+03 -.119E+02 0.263E+00 0.398E+00 -.203E+01 -.173E-04 -.481E-03 -.642E-04
-.215E+01 -.760E+02 -.106E+01 0.202E+01 0.767E+02 0.776E+00 0.137E+00 -.651E+00 0.267E+00 0.183E-03 -.258E-03 -.955E-04
0.278E+01 0.189E+03 0.502E+02 -.274E+01 -.188E+03 -.519E+02 -.371E-01 -.145E+01 0.169E+01 0.229E-03 0.130E-02 -.218E-03
0.220E+00 -.843E+02 -.263E+01 -.468E+00 0.839E+02 0.212E+01 0.261E+00 0.411E+00 0.515E+00 0.431E-04 -.332E-03 0.831E-04
0.277E+01 0.187E+03 -.503E+02 -.279E+01 -.186E+03 0.521E+02 0.221E-01 -.129E+01 -.174E+01 -.161E-03 0.103E-02 -.475E-05
0.262E+00 0.933E+02 0.262E+01 -.278E+00 -.936E+02 -.290E+01 0.113E-01 0.267E+00 0.286E+00 -.106E-03 0.454E-03 0.528E-04
0.829E+00 0.127E+02 -.106E+01 -.790E+00 -.126E+02 0.665E+00 -.341E-01 -.129E+00 0.378E+00 0.744E-04 0.122E-03 -.318E-04
-.259E+00 0.928E+02 -.296E+01 0.227E+00 -.932E+02 0.322E+01 0.268E-01 0.335E+00 -.267E+00 -.147E-04 0.610E-03 0.143E-03
-.787E+00 0.114E+02 0.502E+00 0.605E+00 -.113E+02 -.327E+00 0.178E+00 -.180E+00 -.176E+00 0.448E-04 0.474E-05 -.319E-04
-.365E+02 -.250E+03 0.127E+02 0.400E+02 0.248E+03 -.125E+02 -.342E+01 0.170E+01 -.175E+00 -.690E-04 0.238E-03 0.935E-03
0.130E+02 -.120E+03 0.505E+02 -.131E+02 0.119E+03 -.511E+02 0.887E-01 0.110E+01 0.586E+00 -.212E-04 -.828E-03 -.482E-03
-.121E+01 -.167E+03 0.673E+01 0.124E+01 0.168E+03 -.596E+01 -.737E-01 -.421E+00 -.769E+00 0.241E-03 -.292E-03 0.165E-04
0.273E+01 -.710E+02 -.988E+00 -.263E+01 0.715E+02 0.783E+00 -.115E+00 -.500E+00 0.204E+00 0.745E-04 -.459E-03 -.160E-03
0.222E+01 0.188E+03 0.502E+02 -.224E+01 -.187E+03 -.518E+02 0.950E-02 -.140E+01 0.159E+01 -.414E-03 0.819E-03 0.308E-03
0.111E+00 -.752E+02 -.182E+01 0.201E+00 0.751E+02 0.156E+01 -.312E+00 0.156E+00 0.269E+00 0.482E-04 -.287E-03 0.176E-03
0.240E+01 0.189E+03 -.500E+02 -.236E+01 -.187E+03 0.517E+02 -.358E-01 -.140E+01 -.164E+01 0.432E-04 0.132E-02 0.208E-03
-.403E+02 -.423E+03 0.347E+01 0.722E+02 0.441E+03 -.103E+02 -.320E+02 -.173E+02 0.681E+01 -.283E-03 0.789E-03 -.219E-02
0.156E+02 -.628E+03 0.105E+02 -.227E+02 0.649E+03 -.416E+02 0.711E+01 -.205E+02 0.311E+02 0.109E-02 0.730E-03 0.137E-01
-.259E+02 0.615E+03 0.505E+02 0.495E+02 -.636E+03 -.571E+02 -.236E+02 0.209E+02 0.662E+01 0.378E-03 0.303E-02 -.955E-04
-.257E+02 0.611E+03 -.504E+02 0.493E+02 -.631E+03 0.568E+02 -.236E+02 0.205E+02 -.642E+01 -.139E-02 0.421E-02 0.884E-03
-.258E+02 0.616E+03 0.509E+02 0.491E+02 -.638E+03 -.577E+02 -.233E+02 0.213E+02 0.680E+01 -.417E-02 0.251E-02 0.252E-02
-.259E+02 0.616E+03 -.505E+02 0.494E+02 -.637E+03 0.572E+02 -.235E+02 0.210E+02 -.674E+01 -.761E-03 0.272E-02 0.621E-03
-.191E+02 -.651E+03 0.766E+02 0.165E+02 0.663E+03 -.116E+03 0.263E+01 -.121E+02 0.398E+02 -.552E-02 0.406E-02 -.115E-01
0.707E+02 -.228E+03 -.339E+02 -.727E+02 0.225E+03 0.357E+02 0.199E+01 0.290E+01 -.182E+01 -.509E-03 0.501E-03 -.109E-02
0.414E+02 0.107E+03 -.313E+02 -.467E+02 -.107E+03 0.361E+02 0.529E+01 0.739E+00 -.472E+01 -.919E-04 0.297E-03 0.979E-04
0.413E+02 0.107E+03 0.309E+02 -.466E+02 -.107E+03 -.355E+02 0.527E+01 0.782E+00 0.468E+01 -.948E-04 0.379E-03 0.449E-04
0.409E+02 0.106E+03 -.315E+02 -.461E+02 -.107E+03 0.363E+02 0.522E+01 0.655E+00 -.473E+01 0.255E-03 0.361E-03 -.379E-03
0.414E+02 0.107E+03 0.315E+02 -.467E+02 -.107E+03 -.362E+02 0.528E+01 0.732E+00 0.473E+01 -.441E-03 0.283E-03 -.173E-03
0.223E+02 -.107E+03 -.785E+02 -.246E+02 0.107E+03 0.862E+02 0.231E+01 -.732E+00 -.777E+01 0.281E-03 0.272E-04 0.207E-03
-.595E+02 -.129E+03 -.478E+02 0.656E+02 0.131E+03 0.528E+02 -.608E+01 -.245E+01 -.501E+01 -.393E-05 0.706E-03 -.384E-03
0.554E+02 -.771E+02 -.518E+02 -.613E+02 0.787E+02 0.570E+02 0.588E+01 -.160E+01 -.520E+01 -.469E-03 0.979E-04 0.245E-03
-----------------------------------------------------------------------------------------------
0.943E+02 -.289E+02 -.582E+02 0.142E-12 -.583E-12 0.000E+00 -.943E+02 0.288E+02 0.582E+02 -.115E-01 0.245E-01 0.334E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.31240 6.25219 1.96908 0.002863 -0.002110 0.002143
1.31136 8.20309 0.63929 0.005733 0.002396 0.007840
3.22070 6.27041 3.37174 0.001959 0.001395 -0.006942
3.22787 8.23110 4.69490 0.007249 0.001523 0.007358
1.24561 14.19164 1.55935 0.012927 0.001805 -0.006115
2.30307 14.26545 4.08150 0.006931 -0.019868 0.007809
1.30506 11.99665 0.68709 0.021808 -0.016541 0.004383
3.18279 12.13597 4.71843 -0.030154 0.007767 0.001867
1.30000 10.09839 2.04236 0.004394 0.005669 -0.015765
1.33991 4.26296 0.65501 -0.001896 0.003177 0.014564
3.23889 10.18699 3.35249 0.014301 0.003301 0.013947
3.25548 4.28179 4.69616 0.002760 -0.011733 -0.010284
5.14033 6.24288 1.98753 -0.005065 -0.005101 0.009158
5.12967 8.17783 0.64922 0.004625 0.017051 -0.015288
7.06319 6.24881 3.36874 -0.004357 0.008836 -0.005847
7.04407 8.18917 4.71181 -0.003116 -0.000977 0.000220
0.01526 14.03817 3.53513 0.003550 0.034700 -0.018025
5.16472 12.09024 0.58707 0.034333 -0.029419 -0.045280
7.10035 12.05295 4.66749 -0.040436 -0.005387 0.001650
5.13271 10.13838 1.94926 -0.011551 0.000372 -0.001035
5.17336 4.26648 0.65667 -0.006465 -0.002368 0.007303
7.02566 10.10747 3.34673 0.001395 0.023777 0.012090
7.08866 4.26375 4.69097 0.005505 -0.004317 -0.000852
5.35954 13.42852 1.58984 -0.007500 0.026035 0.024927
6.66065 15.33636 3.86994 0.002309 -0.019133 -0.004065
1.42063 2.95639 1.72850 0.010089 0.002877 -0.016552
3.33894 2.98127 3.61581 0.003043 -0.002558 -0.000770
5.24962 2.95399 1.72258 -0.006480 -0.001594 0.005877
7.16546 2.95312 3.62265 0.001764 0.000617 0.000807
3.73276 16.00970 1.85509 -0.006697 -0.011312 0.004990
2.81003 15.17541 2.37417 -0.004919 -0.002774 0.010635
0.66288 2.88290 2.38350 -0.014478 -0.005212 0.011436
2.57922 2.90107 2.96267 -0.004721 0.004594 -0.001805
4.49519 2.89191 2.38477 0.005638 -0.000915 -0.010847
6.40916 2.88071 2.96567 -0.006992 -0.001856 -0.006609
6.39759 15.40081 4.80817 -0.004042 0.009274 -0.009256
4.43933 16.28857 2.47038 0.007062 -0.015587 0.027374
4.62657 13.60201 2.21385 -0.001368 0.003592 -0.001042
-----------------------------------------------------------------------------------
total drift: -0.009905 0.020272 -0.015422
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -208.0336433079 eV
energy without entropy= -208.0356662249 energy(sigma->0) = -208.03431761
d Force = 0.8822859E-05[ 0.130E-04, 0.466E-05] d Energy = 0.1325773E-04-0.443E-05
d Force = 0.2558217E+00[ 0.256E+00, 0.256E+00] d Ewald = 0.2558217E+00 0.116E-09
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 147( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.3252773E-05 (-0.4531209E-03)
number of electron 143.9999849 magnetization
augmentation part -0.5731328 magnetization
free energy = -0.208033646147E+03 energy without entropy= -0.208035668935E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 147( 2) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.1443974E-04 (-0.1623797E-04)
number of electron 143.9999849 magnetization
augmentation part -0.5731087 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9293
0.9293
free energy = -0.208033660587E+03 energy without entropy= -0.208035683301E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 147( 3) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) : 0.4650501E-06 (-0.2473510E-06)
number of electron 143.9999849 magnetization
augmentation part -0.5731087 magnetization
free energy = -0.208033660122E+03 energy without entropy= -0.208035682838E+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 -88.6189 2 -88.6498 3 -88.6294 4 -88.6632 5 -88.4095
6 -88.3957 7 -88.5411 8 -88.5995 9 -88.5338 10 -89.0120
11 -88.6785 12 -89.0163 13 -88.6083 14 -88.6154 15 -88.6229
16 -88.6325 17 -89.1119 18 -89.1089 19 -88.4994 20 -88.5641
21 -89.0137 22 -88.6108 23 -89.0206 24 -76.0371 25 -76.0109
26 -75.8678 27 -75.8671 28 -75.8494 29 -75.8675 30 -76.9047
31 -32.9054 32 -39.2098 33 -39.1940 34 -39.1745 35 -39.2093
36 -40.1073 37 -40.5846 38 -40.1207
E-fermi : 0.5636 XC(G=0): -5.5955 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3868 2.00000
2 -20.5942 2.00000
3 -20.3331 2.00000
4 -20.2468 2.00000
5 -20.0658 2.00000
6 -20.0590 2.00000
7 -19.5646 2.00000
8 -11.2525 2.00000
9 -10.7821 2.00000
10 -10.2809 2.00000
11 -9.7095 2.00000
12 -9.3656 2.00000
13 -9.2335 2.00000
14 -9.1889 2.00000
15 -8.9775 2.00000
16 -8.8300 2.00000
17 -8.7012 2.00000
18 -8.4780 2.00000
19 -8.1701 2.00000
20 -8.0233 2.00000
21 -8.0160 2.00000
22 -7.8170 2.00000
23 -7.5192 2.00000
24 -7.1758 2.00000
25 -7.0251 2.00000
26 -6.7545 2.00000
27 -6.4881 2.00000
28 -6.2830 2.00000
29 -6.2486 2.00000
30 -5.8930 2.00000
31 -5.6530 2.00000
32 -5.6178 2.00000
33 -5.3325 2.00000
34 -5.2437 2.00000
35 -5.0725 2.00000
36 -4.6561 2.00000
37 -4.6323 2.00000
38 -4.4655 2.00000
39 -4.4238 2.00000
40 -4.0311 2.00000
41 -3.8961 2.00000
42 -3.8907 2.00000
43 -3.8591 2.00000
44 -3.7399 2.00000
45 -3.6274 2.00000
46 -3.5630 2.00000
47 -3.4827 2.00000
48 -3.4650 2.00000
49 -3.3740 2.00000
50 -3.1762 2.00000
51 -2.9660 2.00000
52 -2.9546 2.00000
53 -2.8541 2.00000
54 -2.6156 2.00000
55 -2.4535 2.00000
56 -2.4215 2.00000
57 -2.2053 2.00000
58 -2.1039 2.00000
59 -2.0468 2.00000
60 -1.8903 2.00000
61 -1.6443 2.00000
62 -1.5293 2.00000
63 -1.4489 2.00000
64 -1.4046 2.00000
65 -1.2057 2.00000
66 -1.1258 2.00000
67 -0.8348 2.00000
68 -0.5380 2.00000
69 -0.4517 2.00000
70 -0.2771 2.00000
71 0.0335 2.00115
72 0.3958 1.99869
73 1.4076 -0.00000
74 1.4834 -0.00000
75 1.6323 -0.00000
76 1.6601 -0.00000
77 1.8278 -0.00000
78 1.8735 -0.00000
79 2.0010 -0.00000
80 2.0887 -0.00000
81 2.2169 -0.00000
82 2.4445 -0.00000
83 2.6876 -0.00000
84 2.8561 -0.00000
85 3.0269 -0.00000
86 3.2315 -0.00000
87 3.3008 -0.00000
88 3.3694 -0.00000
89 3.3907 -0.00000
90 3.4486 -0.00000
91 3.6130 -0.00000
92 3.6764 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.3866 2.00000
2 -20.4415 2.00000
3 -20.4312 2.00000
4 -20.3329 2.00000
5 -20.2468 2.00000
6 -19.7112 2.00000
7 -19.6985 2.00000
8 -10.8823 2.00000
9 -10.6663 2.00000
10 -10.4904 2.00000
11 -10.0462 2.00000
12 -9.8914 2.00000
13 -9.4889 2.00000
14 -9.3448 2.00000
15 -9.0203 2.00000
16 -8.6503 2.00000
17 -8.4174 2.00000
18 -8.2609 2.00000
19 -8.2385 2.00000
20 -8.0509 2.00000
21 -7.7799 2.00000
22 -7.4065 2.00000
23 -7.3479 2.00000
24 -7.2137 2.00000
25 -7.0821 2.00000
26 -6.6931 2.00000
27 -6.3897 2.00000
28 -6.3847 2.00000
29 -6.3467 2.00000
30 -6.0006 2.00000
31 -5.7978 2.00000
32 -5.5094 2.00000
33 -5.2707 2.00000
34 -5.0605 2.00000
35 -4.7119 2.00000
36 -4.6096 2.00000
37 -4.2707 2.00000
38 -4.2664 2.00000
39 -4.2006 2.00000
40 -4.0808 2.00000
41 -4.0464 2.00000
42 -3.8638 2.00000
43 -3.7898 2.00000
44 -3.7511 2.00000
45 -3.6644 2.00000
46 -3.6350 2.00000
47 -3.5312 2.00000
48 -3.4653 2.00000
49 -3.2531 2.00000
50 -3.2356 2.00000
51 -2.9713 2.00000
52 -2.8398 2.00000
53 -2.7614 2.00000
54 -2.7146 2.00000
55 -2.5960 2.00000
56 -2.5702 2.00000
57 -2.3459 2.00000
58 -2.1980 2.00000
59 -2.0261 2.00000
60 -2.0217 2.00000
61 -1.9991 2.00000
62 -1.8910 2.00000
63 -1.7440 2.00000
64 -1.5609 2.00000
65 -1.3884 2.00000
66 -1.2141 2.00000
67 -1.1779 2.00000
68 -1.1015 2.00000
69 -1.0583 2.00000
70 -0.7094 2.00000
71 -0.4763 2.00000
72 -0.3723 2.00000
73 1.4320 -0.00000
74 1.5248 -0.00000
75 1.7028 -0.00000
76 1.8366 -0.00000
77 2.1285 -0.00000
78 2.2806 -0.00000
79 2.4169 -0.00000
80 2.8138 -0.00000
81 2.9523 -0.00000
82 3.0268 -0.00000
83 3.2551 -0.00000
84 3.3471 -0.00000
85 3.4820 -0.00000
86 3.5245 -0.00000
87 3.6845 -0.00000
88 3.6882 -0.00000
89 3.8543 -0.00000
90 3.8760 -0.00000
91 3.9674 -0.00000
92 4.2692 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.3864 2.00000
2 -20.5630 2.00000
3 -20.3220 2.00000
4 -20.2561 2.00000
5 -20.0639 2.00000
6 -20.0571 2.00000
7 -19.6076 2.00000
8 -10.7967 2.00000
9 -10.4077 2.00000
10 -10.0053 2.00000
11 -9.6712 2.00000
12 -9.3944 2.00000
13 -9.3019 2.00000
14 -9.1997 2.00000
15 -9.1254 2.00000
16 -9.1112 2.00000
17 -8.9161 2.00000
18 -8.7864 2.00000
19 -8.4766 2.00000
20 -8.2572 2.00000
21 -8.2270 2.00000
22 -7.9068 2.00000
23 -7.6180 2.00000
24 -7.2115 2.00000
25 -7.0924 2.00000
26 -6.9316 2.00000
27 -6.4764 2.00000
28 -6.3311 2.00000
29 -6.0985 2.00000
30 -5.7686 2.00000
31 -5.7378 2.00000
32 -5.7118 2.00000
33 -5.6386 2.00000
34 -5.3986 2.00000
35 -4.9691 2.00000
36 -4.8728 2.00000
37 -4.6928 2.00000
38 -4.5659 2.00000
39 -4.4422 2.00000
40 -4.4348 2.00000
41 -4.4000 2.00000
42 -4.1456 2.00000
43 -3.9523 2.00000
44 -3.7233 2.00000
45 -3.6778 2.00000
46 -3.5433 2.00000
47 -3.4135 2.00000
48 -3.3636 2.00000
49 -3.3026 2.00000
50 -3.0706 2.00000
51 -2.7507 2.00000
52 -2.6736 2.00000
53 -2.6178 2.00000
54 -2.4573 2.00000
55 -2.2616 2.00000
56 -2.0521 2.00000
57 -1.8701 2.00000
58 -1.7396 2.00000
59 -1.6315 2.00000
60 -1.5973 2.00000
61 -1.5371 2.00000
62 -1.2713 2.00000
63 -1.1958 2.00000
64 -1.0829 2.00000
65 -0.9304 2.00000
66 -0.7628 2.00000
67 -0.6810 2.00000
68 -0.6160 2.00000
69 -0.5739 2.00000
70 -0.3596 2.00000
71 -0.2044 2.00000
72 -0.1078 2.00002
73 1.5450 -0.00000
74 1.6284 -0.00000
75 2.1104 -0.00000
76 2.2221 -0.00000
77 2.3318 -0.00000
78 2.4071 -0.00000
79 2.4606 -0.00000
80 2.5206 -0.00000
81 2.6201 -0.00000
82 2.7517 -0.00000
83 2.8025 -0.00000
84 3.0165 -0.00000
85 3.2298 -0.00000
86 3.3438 -0.00000
87 3.4156 -0.00000
88 3.4885 -0.00000
89 3.5750 -0.00000
90 3.8129 -0.00000
91 3.9203 -0.00000
92 3.9748 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.3861 2.00000
2 -20.4176 2.00000
3 -20.4071 2.00000
4 -20.3216 2.00000
5 -20.2560 2.00000
6 -19.7387 2.00000
7 -19.7263 2.00000
8 -10.4690 2.00000
9 -10.2408 2.00000
10 -10.1223 2.00000
11 -9.7680 2.00000
12 -9.7044 2.00000
13 -9.4424 2.00000
14 -9.3278 2.00000
15 -9.1303 2.00000
16 -8.9512 2.00000
17 -8.9097 2.00000
18 -8.8838 2.00000
19 -8.8241 2.00000
20 -8.3322 2.00000
21 -8.3221 2.00000
22 -8.1489 2.00000
23 -7.6469 2.00000
24 -7.1326 2.00000
25 -7.1158 2.00000
26 -6.6163 2.00000
27 -6.3158 2.00000
28 -5.9158 2.00000
29 -5.7085 2.00000
30 -5.6140 2.00000
31 -5.4736 2.00000
32 -5.3409 2.00000
33 -5.3089 2.00000
34 -5.1172 2.00000
35 -4.9149 2.00000
36 -4.7397 2.00000
37 -4.5989 2.00000
38 -4.4995 2.00000
39 -4.3218 2.00000
40 -4.2533 2.00000
41 -4.0535 2.00000
42 -4.0384 2.00000
43 -3.9892 2.00000
44 -3.9553 2.00000
45 -3.7812 2.00000
46 -3.6899 2.00000
47 -3.4426 2.00000
48 -3.3127 2.00000
49 -3.2816 2.00000
50 -3.1423 2.00000
51 -3.0915 2.00000
52 -3.0088 2.00000
53 -2.8680 2.00000
54 -2.7116 2.00000
55 -2.6647 2.00000
56 -2.5164 2.00000
57 -2.3150 2.00000
58 -2.1357 2.00000
59 -2.0501 2.00000
60 -1.9186 2.00000
61 -1.7222 2.00000
62 -1.4878 2.00000
63 -1.4502 2.00000
64 -1.3661 2.00000
65 -1.2421 2.00000
66 -1.0182 2.00000
67 -0.9457 2.00000
68 -0.8441 2.00000
69 -0.6061 2.00000
70 -0.4803 2.00000
71 -0.3597 2.00000
72 -0.0791 2.00005
73 1.7221 -0.00000
74 2.1047 -0.00000
75 2.4705 -0.00000
76 2.5391 -0.00000
77 2.5838 -0.00000
78 2.7490 -0.00000
79 2.7835 -0.00000
80 2.9185 -0.00000
81 3.0452 -0.00000
82 3.1266 -0.00000
83 3.3065 -0.00000
84 3.4760 -0.00000
85 3.5522 -0.00000
86 3.6304 -0.00000
87 3.8104 -0.00000
88 3.9283 -0.00000
89 4.0401 -0.00000
90 4.1197 -0.00000
91 4.1540 -0.00000
92 4.2799 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.049 26.580 0.001 0.001 -0.000 0.002 0.001 -0.000
26.580 37.094 0.001 0.001 -0.000 0.002 0.002 -0.001
0.001 0.001 4.274 -0.000 -0.000 7.969 -0.000 -0.000
0.001 0.001 -0.000 4.274 0.000 -0.000 7.969 0.000
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total augmentation occupancy for first ion, spin component: 1
5.574 -2.088 0.008 0.045 0.007 -0.002 -0.013 -0.003
-2.088 0.895 -0.015 -0.041 -0.003 0.004 0.010 0.001
0.008 -0.015 2.981 0.005 -0.001 -0.668 0.001 0.000
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0.007 -0.003 -0.001 -0.004 2.912 0.000 0.001 -0.646
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-0.013 0.010 0.001 -0.653 0.001 -0.001 0.154 -0.000
-0.003 0.001 0.000 0.001 -0.646 -0.000 -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 54.17790 54.17790 54.17790
Ewald 13318.06553-16064.05490 13299.98467 26.09700 82.23565 -75.74959
Hartree 14766.73784-13543.79243 14650.43672 -7.77645 28.64471 -8.26697
E(xc) -533.93032 -534.89763 -532.94308 0.14971 0.16268 -0.13977
Local -29886.66197 27773.82965-29727.61462 -13.70742 -95.48018 72.52838
n-local 696.26288 693.61074 687.09881 0.58373 0.26783 -4.35752
augment -87.22654 -83.33658 -86.31599 -0.35377 -0.74205 1.06925
Kinetic 1674.89030 1699.39138 1650.37443 -4.82779 -14.83174 14.92035
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.3156146 -5.0718770 -4.8011794 0.1650145 0.2568989 0.0041385
in kB 3.5278722 -7.7270776 -7.3146658 0.2514020 0.3913892 0.0063050
external PRESSURE = -3.8379571 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
-----------------------------------------------------------------------------------------------
0.253E+00 0.925E+02 0.325E+01 -.175E+00 -.928E+02 -.349E+01 -.757E-01 0.320E+00 0.239E+00 0.163E-03 0.150E-03 -.182E-03
-.673E+00 0.983E+01 -.655E-02 0.684E+00 -.978E+01 -.129E+00 -.558E-02 -.489E-01 0.143E+00 0.127E-03 0.581E-04 0.470E-04
0.717E+00 0.909E+02 -.355E+01 -.652E+00 -.913E+02 0.367E+01 -.622E-01 0.388E+00 -.122E+00 0.247E-03 0.107E-03 0.111E-03
0.691E+00 0.751E+01 0.199E+01 -.594E+00 -.757E+01 -.151E+01 -.892E-01 0.701E-01 -.473E+00 0.263E-03 -.368E-05 -.489E-04
0.209E+02 -.318E+03 0.349E+02 -.200E+02 0.320E+03 -.330E+02 -.918E+00 -.170E+01 -.192E+01 -.555E-04 0.496E-03 0.247E-03
-.141E+02 -.322E+03 -.404E+02 0.130E+02 0.324E+03 0.382E+02 0.118E+01 -.221E+01 0.225E+01 0.110E-03 0.321E-03 -.234E-03
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-.215E+01 -.760E+02 -.105E+01 0.202E+01 0.767E+02 0.771E+00 0.139E+00 -.649E+00 0.266E+00 0.255E-03 0.162E-03 -.173E-03
0.277E+01 0.189E+03 0.502E+02 -.274E+01 -.188E+03 -.518E+02 -.369E-01 -.145E+01 0.169E+01 0.212E-03 0.519E-03 0.121E-04
0.223E+00 -.843E+02 -.263E+01 -.470E+00 0.839E+02 0.213E+01 0.261E+00 0.411E+00 0.515E+00 -.420E-04 -.478E-05 0.144E-04
0.277E+01 0.187E+03 -.503E+02 -.279E+01 -.186E+03 0.521E+02 0.216E-01 -.129E+01 -.174E+01 -.671E-04 0.428E-03 -.698E-04
0.265E+00 0.933E+02 0.262E+01 -.282E+00 -.936E+02 -.290E+01 0.105E-01 0.266E+00 0.286E+00 -.130E-03 0.158E-03 0.487E-04
0.829E+00 0.127E+02 -.106E+01 -.791E+00 -.126E+02 0.663E+00 -.338E-01 -.128E+00 0.378E+00 0.105E-03 0.103E-03 -.598E-04
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-.782E+00 0.114E+02 0.502E+00 0.600E+00 -.113E+02 -.327E+00 0.178E+00 -.181E+00 -.175E+00 0.251E-04 0.162E-04 0.290E-05
-.366E+02 -.250E+03 0.127E+02 0.400E+02 0.248E+03 -.125E+02 -.342E+01 0.170E+01 -.177E+00 0.149E-03 0.260E-03 0.362E-03
0.130E+02 -.120E+03 0.505E+02 -.131E+02 0.119E+03 -.511E+02 0.901E-01 0.110E+01 0.584E+00 0.168E-03 0.102E-03 -.912E-04
-.121E+01 -.167E+03 0.672E+01 0.124E+01 0.168E+03 -.595E+01 -.737E-01 -.422E+00 -.770E+00 0.319E-03 -.129E-03 0.770E-04
0.273E+01 -.710E+02 -.986E+00 -.263E+01 0.715E+02 0.781E+00 -.114E+00 -.501E+00 0.203E+00 0.150E-03 -.240E-03 -.107E-03
0.223E+01 0.188E+03 0.502E+02 -.225E+01 -.187E+03 -.518E+02 0.872E-02 -.140E+01 0.159E+01 -.463E-03 0.752E-03 0.851E-04
0.114E+00 -.752E+02 -.182E+01 0.199E+00 0.751E+02 0.157E+01 -.313E+00 0.157E+00 0.270E+00 0.962E-04 0.480E-04 0.189E-03
0.240E+01 0.189E+03 -.500E+02 -.236E+01 -.187E+03 0.517E+02 -.350E-01 -.140E+01 -.164E+01 0.367E-04 0.546E-03 0.664E-04
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0.156E+02 -.628E+03 0.104E+02 -.227E+02 0.649E+03 -.415E+02 0.712E+01 -.205E+02 0.311E+02 0.425E-03 0.772E-03 0.184E-01
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-.258E+02 0.616E+03 0.509E+02 0.491E+02 -.638E+03 -.577E+02 -.233E+02 0.213E+02 0.680E+01 -.664E-02 0.318E-02 0.453E-02
-.259E+02 0.616E+03 -.505E+02 0.494E+02 -.637E+03 0.572E+02 -.235E+02 0.210E+02 -.674E+01 -.906E-03 0.258E-02 0.108E-02
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0.707E+02 -.228E+03 -.339E+02 -.727E+02 0.225E+03 0.357E+02 0.199E+01 0.290E+01 -.182E+01 -.285E-03 0.805E-03 -.149E-02
0.414E+02 0.107E+03 -.313E+02 -.467E+02 -.107E+03 0.361E+02 0.529E+01 0.739E+00 -.472E+01 0.257E-04 0.176E-03 0.172E-04
0.413E+02 0.107E+03 0.309E+02 -.466E+02 -.107E+03 -.356E+02 0.528E+01 0.782E+00 0.468E+01 -.106E-03 0.234E-03 0.531E-05
0.409E+02 0.106E+03 -.315E+02 -.461E+02 -.107E+03 0.362E+02 0.522E+01 0.654E+00 -.472E+01 -.645E-05 0.267E-03 -.132E-03
0.414E+02 0.107E+03 0.315E+02 -.467E+02 -.107E+03 -.362E+02 0.528E+01 0.732E+00 0.473E+01 -.182E-03 0.180E-03 0.885E-04
0.223E+02 -.107E+03 -.785E+02 -.246E+02 0.107E+03 0.862E+02 0.231E+01 -.734E+00 -.777E+01 0.254E-03 0.675E-04 0.226E-03
-.595E+02 -.129E+03 -.478E+02 0.656E+02 0.131E+03 0.528E+02 -.608E+01 -.245E+01 -.502E+01 -.713E-04 0.652E-03 -.417E-03
0.554E+02 -.772E+02 -.518E+02 -.613E+02 0.788E+02 0.570E+02 0.588E+01 -.160E+01 -.520E+01 -.148E-03 0.196E-03 -.526E-05
-----------------------------------------------------------------------------------------------
0.944E+02 -.289E+02 -.582E+02 -.639E-13 -.597E-12 -.924E-13 -.944E+02 0.289E+02 0.582E+02 -.206E-01 0.260E-01 0.109E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.31238 6.25222 1.96911 0.002881 -0.002589 0.001359
1.31124 8.20310 0.63929 0.005701 0.002325 0.007712
3.22064 6.27038 3.37173 0.002844 0.001057 -0.006880
3.22771 8.23106 4.69490 0.008273 0.001709 0.007722
1.24585 14.19181 1.55926 0.012455 0.001629 -0.006354
2.30289 14.26554 4.08180 0.007280 -0.020031 0.007240
1.30502 11.99677 0.68709 0.022327 -0.017666 0.004797
3.18284 12.13599 4.71846 -0.031568 0.007932 0.001592
1.29986 10.09836 2.04239 0.005338 0.006877 -0.016670
1.33992 4.26295 0.65502 -0.001816 0.002521 0.014602
3.23880 10.18697 3.35251 0.014268 0.003668 0.013918
3.25551 4.28167 4.69613 0.002584 -0.010865 -0.009900
5.14033 6.24285 1.98747 -0.005618 -0.005607 0.009689
5.12955 8.17780 0.64927 0.004879 0.017782 -0.016159
7.06318 6.24875 3.36870 -0.004826 0.009456 -0.005478
7.04396 8.18917 4.71177 -0.003237 -0.001219 0.000614
0.01520 14.03834 3.53489 0.004197 0.032352 -0.017404
5.16467 12.09029 0.58711 0.035407 -0.030662 -0.046509
7.10033 12.05314 4.66746 -0.040852 -0.006034 0.001213
5.13261 10.13843 1.94930 -0.011118 -0.000273 -0.001440
5.17339 4.26638 0.65666 -0.006478 -0.001356 0.006584
7.02560 10.10750 3.34673 0.000798 0.024365 0.012742
7.08867 4.26371 4.69093 0.005542 -0.004614 -0.000827
5.35954 13.42848 1.58991 -0.007340 0.026242 0.024648
6.66057 15.33645 3.86950 -0.001121 -0.019212 0.010970
1.42065 2.95632 1.72849 0.012105 0.003999 -0.018782
3.33899 2.98115 3.61578 0.003337 -0.001384 -0.000378
5.24977 2.95388 1.72248 -0.011957 -0.001882 0.010397
7.16550 2.95305 3.62263 0.002877 0.001064 0.002169
3.73312 16.00959 1.85566 -0.012028 -0.011657 -0.005710
2.81016 15.17545 2.37448 -0.005672 -0.003629 0.012436
0.66298 2.88284 2.38346 -0.016665 -0.005451 0.013116
2.57930 2.90097 2.96268 -0.005839 0.004454 -0.002725
4.49520 2.89177 2.38475 0.010115 -0.000541 -0.014462
6.40927 2.88062 2.96565 -0.008062 -0.001893 -0.007512
6.39754 15.40124 4.80794 -0.000716 0.008149 -0.020470
4.43964 16.28834 2.47073 0.013810 -0.013135 0.034029
4.62630 13.60216 2.21350 -0.002105 0.004122 0.000112
-----------------------------------------------------------------------------------
total drift: -0.008900 0.018772 -0.013794
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -208.0336601219 eV
energy without entropy= -208.0356828383 energy(sigma->0) = -208.03433436
d Force = 0.1975830E-04[ 0.135E-04, 0.260E-04] d Energy = 0.1681408E-04 0.294E-05
d Force = 0.5116390E+00[ 0.512E+00, 0.512E+00] d Ewald = 0.5116390E+00-0.844E-09
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 148( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.4675192E-04 (-0.1818034E-02)
number of electron 143.9999849 magnetization
augmentation part -0.5731877 magnetization
free energy = -0.208033613835E+03 energy without entropy= -0.208035636233E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 148( 2) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.5514918E-04 (-0.6345174E-04)
number of electron 143.9999849 magnetization
augmentation part -0.5730595 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9074
0.9074
free energy = -0.208033668984E+03 energy without entropy= -0.208035691202E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 148( 3) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) : 0.1184420E-05 (-0.1628486E-05)
number of electron 143.9999849 magnetization
augmentation part -0.5730595 magnetization
free energy = -0.208033667800E+03 energy without entropy= -0.208035690041E+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 -88.6186 2 -88.6494 3 -88.6291 4 -88.6628 5 -88.4097
6 -88.3957 7 -88.5409 8 -88.5993 9 -88.5335 10 -89.0118
11 -88.6783 12 -89.0162 13 -88.6080 14 -88.6150 15 -88.6225
16 -88.6321 17 -89.1118 18 -89.1087 19 -88.4991 20 -88.5637
21 -89.0132 22 -88.6104 23 -89.0202 24 -76.0377 25 -76.0127
26 -75.8676 27 -75.8681 28 -75.8491 29 -75.8670 30 -76.9046
31 -32.9055 32 -39.2112 33 -39.1952 34 -39.1707 35 -39.2099
36 -40.1022 37 -40.5907 38 -40.1218
E-fermi : 0.5640 XC(G=0): -5.5954 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3891 2.00000
2 -20.5940 2.00000
3 -20.3338 2.00000
4 -20.2463 2.00000
5 -20.0662 2.00000
6 -20.0584 2.00000
7 -19.5646 2.00000
8 -11.2520 2.00000
9 -10.7818 2.00000
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14 -9.1886 2.00000
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72 0.3962 1.99870
73 1.4081 -0.00000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -20.4419 2.00000
3 -20.4306 2.00000
4 -20.3336 2.00000
5 -20.2463 2.00000
6 -19.7112 2.00000
7 -19.6983 2.00000
8 -10.8818 2.00000
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k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.3887 2.00000
2 -20.5628 2.00000
3 -20.3228 2.00000
4 -20.2554 2.00000
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20 -8.2570 2.00000
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26 -6.9317 2.00000
27 -6.4761 2.00000
28 -6.3306 2.00000
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31 -5.7376 2.00000
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33 -5.6384 2.00000
34 -5.3986 2.00000
35 -4.9690 2.00000
36 -4.8723 2.00000
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38 -4.5663 2.00000
39 -4.4420 2.00000
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52 -2.6733 2.00000
53 -2.6176 2.00000
54 -2.4570 2.00000
55 -2.2613 2.00000
56 -2.0517 2.00000
57 -1.8697 2.00000
58 -1.7392 2.00000
59 -1.6311 2.00000
60 -1.5969 2.00000
61 -1.5367 2.00000
62 -1.2710 2.00000
63 -1.1954 2.00000
64 -1.0827 2.00000
65 -0.9300 2.00000
66 -0.7624 2.00000
67 -0.6807 2.00000
68 -0.6156 2.00000
69 -0.5736 2.00000
70 -0.3592 2.00000
71 -0.2040 2.00000
72 -0.1077 2.00002
73 1.5448 -0.00000
74 1.6286 -0.00000
75 2.1106 -0.00000
76 2.2224 -0.00000
77 2.3321 -0.00000
78 2.4074 -0.00000
79 2.4608 -0.00000
80 2.5209 -0.00000
81 2.6204 -0.00000
82 2.7522 -0.00000
83 2.8029 -0.00000
84 3.0166 -0.00000
85 3.2299 -0.00000
86 3.3441 -0.00000
87 3.4156 -0.00000
88 3.4886 -0.00000
89 3.5752 -0.00000
90 3.8130 -0.00000
91 3.9205 -0.00000
92 3.9752 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.3883 2.00000
2 -20.4180 2.00000
3 -20.4064 2.00000
4 -20.3225 2.00000
5 -20.2553 2.00000
6 -19.7387 2.00000
7 -19.7261 2.00000
8 -10.4686 2.00000
9 -10.2401 2.00000
10 -10.1223 2.00000
11 -9.7677 2.00000
12 -9.7052 2.00000
13 -9.4433 2.00000
14 -9.3275 2.00000
15 -9.1305 2.00000
16 -8.9507 2.00000
17 -8.9093 2.00000
18 -8.8832 2.00000
19 -8.8241 2.00000
20 -8.3316 2.00000
21 -8.3221 2.00000
22 -8.1488 2.00000
23 -7.6470 2.00000
24 -7.1322 2.00000
25 -7.1155 2.00000
26 -6.6165 2.00000
27 -6.3154 2.00000
28 -5.9152 2.00000
29 -5.7082 2.00000
30 -5.6137 2.00000
31 -5.4734 2.00000
32 -5.3407 2.00000
33 -5.3087 2.00000
34 -5.1172 2.00000
35 -4.9148 2.00000
36 -4.7396 2.00000
37 -4.5993 2.00000
38 -4.4997 2.00000
39 -4.3217 2.00000
40 -4.2532 2.00000
41 -4.0533 2.00000
42 -4.0384 2.00000
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44 -3.9552 2.00000
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49 -3.2813 2.00000
50 -3.1421 2.00000
51 -3.0912 2.00000
52 -3.0086 2.00000
53 -2.8677 2.00000
54 -2.7113 2.00000
55 -2.6643 2.00000
56 -2.5162 2.00000
57 -2.3146 2.00000
58 -2.1355 2.00000
59 -2.0498 2.00000
60 -1.9183 2.00000
61 -1.7218 2.00000
62 -1.4873 2.00000
63 -1.4500 2.00000
64 -1.3657 2.00000
65 -1.2417 2.00000
66 -1.0177 2.00000
67 -0.9454 2.00000
68 -0.8439 2.00000
69 -0.6057 2.00000
70 -0.4799 2.00000
71 -0.3594 2.00000
72 -0.0791 2.00005
73 1.7217 -0.00000
74 2.1049 -0.00000
75 2.4710 -0.00000
76 2.5394 -0.00000
77 2.5841 -0.00000
78 2.7491 -0.00000
79 2.7837 -0.00000
80 2.9187 -0.00000
81 3.0456 -0.00000
82 3.1269 -0.00000
83 3.3063 -0.00000
84 3.4764 -0.00000
85 3.5524 -0.00000
86 3.6306 -0.00000
87 3.8106 -0.00000
88 3.9286 -0.00000
89 4.0404 -0.00000
90 4.1197 -0.00000
91 4.1542 -0.00000
92 4.2802 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.049 26.580 0.001 0.001 -0.000 0.002 0.001 -0.000
26.580 37.094 0.001 0.001 -0.000 0.002 0.002 -0.001
0.001 0.001 4.274 -0.000 -0.000 7.969 -0.000 -0.000
0.001 0.001 -0.000 4.274 0.000 -0.000 7.969 0.000
-0.000 -0.000 -0.000 0.000 4.274 -0.000 0.000 7.969
0.002 0.002 7.969 -0.000 -0.000 14.869 -0.001 -0.000
0.001 0.002 -0.000 7.969 0.000 -0.001 14.869 0.000
-0.000 -0.001 -0.000 0.000 7.969 -0.000 0.000 14.868
total augmentation occupancy for first ion, spin component: 1
5.574 -2.088 0.008 0.045 0.007 -0.002 -0.014 -0.003
-2.088 0.895 -0.015 -0.041 -0.003 0.004 0.010 0.001
0.008 -0.015 2.981 0.004 -0.001 -0.668 0.001 0.000
0.045 -0.041 0.004 2.907 -0.004 0.001 -0.653 0.001
0.007 -0.003 -0.001 -0.004 2.912 0.000 0.001 -0.646
-0.002 0.004 -0.668 0.001 0.000 0.158 -0.001 -0.000
-0.014 0.010 0.001 -0.653 0.001 -0.001 0.154 -0.000
-0.003 0.001 0.000 0.001 -0.646 -0.000 -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 54.17790 54.17790 54.17790
Ewald 13317.31921-16062.93477 13298.58759 25.99854 82.41610 -75.51039
Hartree 14765.81714-13542.70574 14649.27449 -7.80874 28.72807 -8.15499
E(xc) -533.92804 -534.89566 -532.94181 0.14950 0.16320 -0.13967
Local -29884.94129 27771.63846-29725.09632 -13.58891 -95.71895 72.21256
n-local 696.25557 693.59374 687.08459 0.57812 0.26642 -4.35804
augment -87.22861 -83.33531 -86.31198 -0.35275 -0.74314 1.06754
Kinetic 1674.85682 1699.38294 1650.41315 -4.80748 -14.85293 14.90166
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.3287038 -5.0784287 -4.8123845 0.1682822 0.2587646 0.0186708
in kB 3.5478137 -7.7370592 -7.3317370 0.2563803 0.3942316 0.0284452
external PRESSURE = -3.8403275 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
-----------------------------------------------------------------------------------------------
0.248E+00 0.925E+02 0.326E+01 -.170E+00 -.928E+02 -.349E+01 -.753E-01 0.318E+00 0.235E+00 0.274E-03 0.266E-03 -.324E-03
-.669E+00 0.983E+01 -.641E-02 0.680E+00 -.978E+01 -.130E+00 -.575E-02 -.492E-01 0.144E+00 0.205E-03 0.168E-03 0.581E-04
0.702E+00 0.909E+02 -.356E+01 -.639E+00 -.913E+02 0.367E+01 -.588E-01 0.387E+00 -.121E+00 0.467E-03 0.213E-03 0.211E-03
0.682E+00 0.751E+01 0.199E+01 -.586E+00 -.758E+01 -.151E+01 -.878E-01 0.703E-01 -.474E+00 0.509E-03 0.716E-04 -.803E-04
0.209E+02 -.318E+03 0.349E+02 -.200E+02 0.320E+03 -.330E+02 -.918E+00 -.170E+01 -.192E+01 -.109E-03 0.201E-03 0.428E-03
-.141E+02 -.322E+03 -.404E+02 0.129E+02 0.324E+03 0.382E+02 0.118E+01 -.221E+01 0.226E+01 0.915E-04 -.203E-03 -.419E-03
-.279E+01 -.168E+03 -.927E+01 0.311E+01 0.168E+03 0.825E+01 -.294E+00 0.258E+00 0.102E+01 -.389E-03 -.490E-03 0.209E-03
-.380E+01 -.183E+03 0.140E+02 0.350E+01 0.182E+03 -.119E+02 0.259E+00 0.398E+00 -.204E+01 -.198E-03 -.175E-03 -.474E-03
-.216E+01 -.760E+02 -.104E+01 0.202E+01 0.767E+02 0.762E+00 0.142E+00 -.646E+00 0.261E+00 0.435E-03 0.338E-03 -.301E-03
0.277E+01 0.189E+03 0.502E+02 -.273E+01 -.188E+03 -.518E+02 -.367E-01 -.145E+01 0.170E+01 0.321E-03 0.102E-02 -.501E-04
0.227E+00 -.843E+02 -.263E+01 -.473E+00 0.839E+02 0.213E+01 0.260E+00 0.413E+00 0.516E+00 -.101E-04 0.398E-04 0.278E-04
0.277E+01 0.187E+03 -.503E+02 -.279E+01 -.186E+03 0.521E+02 0.202E-01 -.129E+01 -.174E+01 -.125E-03 0.101E-02 0.180E-04
0.273E+00 0.933E+02 0.262E+01 -.288E+00 -.936E+02 -.290E+01 0.879E-02 0.264E+00 0.288E+00 -.220E-03 0.290E-03 0.866E-04
0.831E+00 0.127E+02 -.105E+01 -.793E+00 -.126E+02 0.658E+00 -.344E-01 -.125E+00 0.377E+00 0.194E-03 0.287E-03 -.120E-03
-.246E+00 0.928E+02 -.297E+01 0.215E+00 -.932E+02 0.323E+01 0.245E-01 0.337E+00 -.265E+00 -.172E-03 0.686E-03 0.268E-03
-.772E+00 0.114E+02 0.503E+00 0.591E+00 -.113E+02 -.326E+00 0.175E+00 -.183E+00 -.177E+00 -.438E-05 0.106E-03 0.443E-05
-.366E+02 -.250E+03 0.127E+02 0.400E+02 0.248E+03 -.125E+02 -.342E+01 0.169E+01 -.181E+00 0.589E-03 -.764E-03 0.607E-03
0.130E+02 -.120E+03 0.505E+02 -.131E+02 0.119E+03 -.511E+02 0.922E-01 0.110E+01 0.583E+00 0.339E-03 -.338E-03 -.375E-03
-.121E+01 -.167E+03 0.672E+01 0.125E+01 0.168E+03 -.595E+01 -.737E-01 -.424E+00 -.771E+00 0.482E-03 -.381E-03 0.987E-04
0.273E+01 -.710E+02 -.982E+00 -.263E+01 0.715E+02 0.778E+00 -.113E+00 -.502E+00 0.202E+00 0.284E-03 -.359E-03 -.196E-03
0.225E+01 0.188E+03 0.502E+02 -.227E+01 -.187E+03 -.518E+02 0.712E-02 -.139E+01 0.159E+01 -.750E-03 0.129E-02 0.222E-03
0.120E+00 -.753E+02 -.184E+01 0.195E+00 0.751E+02 0.158E+01 -.315E+00 0.160E+00 0.274E+00 0.922E-04 0.168E-03 0.362E-03
0.240E+01 0.189E+03 -.500E+02 -.236E+01 -.187E+03 0.516E+02 -.335E-01 -.140E+01 -.164E+01 0.489E-04 0.103E-02 0.179E-03
-.403E+02 -.423E+03 0.346E+01 0.723E+02 0.440E+03 -.102E+02 -.320E+02 -.172E+02 0.676E+01 0.107E-02 0.364E-02 -.487E-02
0.155E+02 -.628E+03 0.103E+02 -.227E+02 0.648E+03 -.414E+02 0.713E+01 -.205E+02 0.311E+02 0.141E-02 -.128E-02 0.325E-01
-.259E+02 0.615E+03 0.505E+02 0.495E+02 -.636E+03 -.572E+02 -.236E+02 0.209E+02 0.663E+01 0.315E-03 0.532E-02 -.473E-03
-.257E+02 0.611E+03 -.504E+02 0.493E+02 -.631E+03 0.568E+02 -.236E+02 0.205E+02 -.643E+01 -.229E-02 0.736E-02 0.184E-02
-.258E+02 0.616E+03 0.508E+02 0.490E+02 -.638E+03 -.576E+02 -.233E+02 0.213E+02 0.678E+01 -.114E-01 0.576E-02 0.796E-02
-.259E+02 0.615E+03 -.505E+02 0.495E+02 -.636E+03 0.573E+02 -.235E+02 0.210E+02 -.675E+01 -.166E-02 0.466E-02 0.190E-02
-.190E+02 -.651E+03 0.766E+02 0.164E+02 0.663E+03 -.116E+03 0.264E+01 -.121E+02 0.398E+02 -.244E-01 0.546E-02 -.350E-01
0.708E+02 -.228E+03 -.338E+02 -.728E+02 0.225E+03 0.357E+02 0.199E+01 0.290E+01 -.182E+01 -.313E-03 0.107E-02 -.281E-02
0.415E+02 0.107E+03 -.314E+02 -.468E+02 -.107E+03 0.361E+02 0.529E+01 0.739E+00 -.472E+01 -.526E-04 0.315E-03 0.842E-04
0.413E+02 0.107E+03 0.309E+02 -.466E+02 -.107E+03 -.356E+02 0.528E+01 0.782E+00 0.468E+01 -.320E-03 0.435E-03 -.904E-04
0.408E+02 0.106E+03 -.315E+02 -.460E+02 -.107E+03 0.362E+02 0.521E+01 0.654E+00 -.472E+01 0.137E-03 0.499E-03 -.345E-03
0.414E+02 0.107E+03 0.315E+02 -.467E+02 -.107E+03 -.362E+02 0.528E+01 0.733E+00 0.473E+01 -.395E-03 0.320E-03 0.546E-04
0.223E+02 -.107E+03 -.784E+02 -.246E+02 0.107E+03 0.861E+02 0.231E+01 -.738E+00 -.776E+01 0.369E-03 -.165E-03 0.808E-03
-.596E+02 -.129E+03 -.478E+02 0.657E+02 0.131E+03 0.529E+02 -.609E+01 -.246E+01 -.502E+01 -.324E-03 0.911E-03 -.925E-03
0.555E+02 -.772E+02 -.517E+02 -.614E+02 0.788E+02 0.569E+02 0.589E+01 -.160E+01 -.519E+01 -.446E-03 0.208E-03 0.180E-03
-----------------------------------------------------------------------------------------------
0.944E+02 -.289E+02 -.582E+02 -.711E-14 -.114E-12 0.000E+00 -.944E+02 0.289E+02 0.581E+02 -.360E-01 0.390E-01 0.122E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.31233 6.25227 1.96918 0.003131 -0.003649 -0.000179
1.31099 8.20311 0.63929 0.005827 0.002075 0.007615
3.22052 6.27032 3.37171 0.004869 0.000268 -0.006607
3.22739 8.23098 4.69488 0.009077 0.001930 0.006848
1.24635 14.19216 1.55908 0.011848 0.001118 -0.006555
2.30253 14.26572 4.08239 0.008337 -0.020540 0.006077
1.30495 11.99701 0.68708 0.024582 -0.019007 0.006152
3.18293 12.13603 4.71854 -0.034363 0.008168 0.001079
1.29958 10.09831 2.04244 0.006208 0.009213 -0.018978
1.33994 4.26295 0.65503 -0.001459 0.001257 0.014809
3.23860 10.18693 3.35254 0.014352 0.004339 0.013998
3.25557 4.28144 4.69607 0.002424 -0.009054 -0.008959
5.14034 6.24280 1.98737 -0.006581 -0.006736 0.010862
5.12931 8.17775 0.64936 0.004558 0.019441 -0.016082
7.06318 6.24862 3.36862 -0.005627 0.010631 -0.004584
7.04374 8.18916 4.71168 -0.005726 -0.003007 -0.000657
0.01508 14.03867 3.53441 0.006061 0.028327 -0.016971
5.16459 12.09041 0.58719 0.037387 -0.033295 -0.047676
7.10028 12.05351 4.66740 -0.041347 -0.007748 0.000449
5.13241 10.13854 1.94936 -0.010072 -0.001739 -0.002112
5.17346 4.26617 0.65663 -0.006410 0.000900 0.005144
7.02549 10.10755 3.34674 -0.000211 0.025550 0.014283
7.08870 4.26363 4.69085 0.005773 -0.005182 -0.000581
5.35955 13.42840 1.59006 -0.006404 0.027454 0.024420
6.66041 15.33664 3.86861 -0.008955 -0.014026 0.033368
1.42070 2.95617 1.72847 0.016313 0.006262 -0.023314
3.33910 2.98091 3.61572 0.005829 -0.000535 0.001081
5.25008 2.95367 1.72227 -0.021712 -0.003515 0.019268
7.16558 2.95290 3.62259 0.005047 0.002212 0.005105
3.73383 16.00935 1.85679 -0.024144 -0.015138 -0.020866
2.81041 15.17552 2.37511 -0.006816 -0.004592 0.014013
0.66319 2.88272 2.38336 -0.020732 -0.006027 0.016510
2.57946 2.90078 2.96269 -0.008133 0.003973 -0.004714
4.49522 2.89149 2.38472 0.018722 0.000145 -0.021166
6.40947 2.88044 2.96562 -0.010092 -0.002037 -0.009242
6.39743 15.40212 4.80749 0.005484 0.005933 -0.040469
4.44026 16.28789 2.47143 0.026166 -0.008491 0.046331
4.62576 13.60244 2.21281 -0.003208 0.005119 0.002300
-----------------------------------------------------------------------------------
total drift: -0.013399 0.019684 -0.015325
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -208.0336677998 eV
energy without entropy= -208.0356900410 energy(sigma->0) = -208.03434188
d Force = 0.9350661E-05[-0.838E-05, 0.271E-04] d Energy = 0.7677885E-05 0.167E-05
d Force = 0.1023261E+01[ 0.102E+01, 0.102E+01] d Ewald = 0.1023261E+01 0.226E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 149( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1252802E-03 (-0.8019390E-02)
number of electron 143.9999850 magnetization
augmentation part -0.5731643 magnetization
free energy = -0.208033794264E+03 energy without entropy= -0.208035816352E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 149( 2) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.2394116E-03 (-0.2709532E-03)
number of electron 143.9999850 magnetization
augmentation part -0.5729804 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9080
0.9080
free energy = -0.208034033676E+03 energy without entropy= -0.208036055500E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 149( 3) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) : 0.7592818E-05 (-0.4715292E-05)
number of electron 143.9999850 magnetization
augmentation part -0.5729804 magnetization
free energy = -0.208034026083E+03 energy without entropy= -0.208036047954E+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 -88.6182 2 -88.6490 3 -88.6285 4 -88.6623 5 -88.4101
6 -88.3953 7 -88.5409 8 -88.5987 9 -88.5328 10 -89.0107
11 -88.6776 12 -89.0156 13 -88.6073 14 -88.6141 15 -88.6219
16 -88.6314 17 -89.1123 18 -89.1086 19 -88.4990 20 -88.5631
21 -89.0127 22 -88.6096 23 -89.0194 24 -76.0322 25 -76.0161
26 -75.8679 27 -75.8692 28 -75.8506 29 -75.8683 30 -76.9049
31 -32.9042 32 -39.2050 33 -39.1957 34 -39.1737 35 -39.2087
36 -40.1058 37 -40.5873 38 -40.1257
E-fermi : 0.5648 XC(G=0): -5.5944 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3887 2.00000
2 -20.5942 2.00000
3 -20.3314 2.00000
4 -20.2483 2.00000
5 -20.0670 2.00000
6 -20.0585 2.00000
7 -19.5652 2.00000
8 -11.2509 2.00000
9 -10.7810 2.00000
10 -10.2803 2.00000
11 -9.7100 2.00000
12 -9.3674 2.00000
13 -9.2320 2.00000
14 -9.1875 2.00000
15 -8.9757 2.00000
16 -8.8296 2.00000
17 -8.7004 2.00000
18 -8.4802 2.00000
19 -8.1680 2.00000
20 -8.0235 2.00000
21 -8.0160 2.00000
22 -7.8161 2.00000
23 -7.5174 2.00000
24 -7.1746 2.00000
25 -7.0237 2.00000
26 -6.7536 2.00000
27 -6.4873 2.00000
28 -6.2816 2.00000
29 -6.2473 2.00000
30 -5.8927 2.00000
31 -5.6532 2.00000
32 -5.6169 2.00000
33 -5.3314 2.00000
34 -5.2435 2.00000
35 -5.0729 2.00000
36 -4.6545 2.00000
37 -4.6331 2.00000
38 -4.4652 2.00000
39 -4.4229 2.00000
40 -4.0299 2.00000
41 -3.8962 2.00000
42 -3.8908 2.00000
43 -3.8589 2.00000
44 -3.7420 2.00000
45 -3.6267 2.00000
46 -3.5638 2.00000
47 -3.4826 2.00000
48 -3.4647 2.00000
49 -3.3735 2.00000
50 -3.1751 2.00000
51 -2.9645 2.00000
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soft charge-density along one line, 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 54.17790 54.17790 54.17790
Ewald 13315.68555-16060.66950 13295.65492 25.53403 82.81747 -75.40908
Hartree 14763.85607-13540.46625 14646.83637 -7.92805 28.92402 -7.94748
E(xc) -533.92139 -534.88970 -532.93727 0.14911 0.16441 -0.13752
Local -29881.24819 27767.15162-29719.79248 -13.06318 -96.27194 71.89757
n-local 696.25219 693.55880 687.05745 0.56008 0.26968 -4.38325
augment -87.23438 -83.33171 -86.30495 -0.34872 -0.74589 1.06783
Kinetic 1674.75835 1699.36939 1650.47939 -4.73676 -14.91450 14.88555
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.3261066 -5.0994563 -4.8286742 0.1665092 0.2432365 -0.0263828
in kB 3.5438569 -7.7690950 -7.3565547 0.2536792 0.3705743 -0.0401945
external PRESSURE = -3.8605976 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
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.31227 6.25235 1.96934 0.002527 -0.004073 -0.003038
1.31051 8.20319 0.63940 0.003929 0.000351 0.004792
3.22031 6.27018 3.37155 0.007786 -0.001583 -0.003028
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3.23838 10.18691 3.35285 0.006123 0.003846 0.010792
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6.65988 15.33686 3.86707 -0.013990 -0.001593 0.026980
1.42110 2.95594 1.72803 0.001875 0.002158 -0.006785
3.33945 2.98034 3.61559 0.002881 -0.002464 -0.001935
5.25043 2.95310 1.72212 -0.019248 -0.003100 0.017539
7.16586 2.95260 3.62257 0.003491 -0.000028 -0.000664
3.73512 16.00854 1.85912 -0.003579 -0.002559 -0.014904
2.81089 15.17562 2.37684 -0.008253 -0.009065 0.020810
0.66333 2.88235 2.38340 -0.008285 -0.004872 0.006271
2.57971 2.90041 2.96264 -0.006678 0.003276 -0.004992
4.49559 2.89083 2.38429 0.016177 -0.000502 -0.018225
6.40978 2.87998 2.96539 -0.007567 -0.001257 -0.006414
6.39727 15.40427 4.80573 0.005546 0.003674 -0.035870
4.44217 16.28667 2.47386 0.012878 -0.013606 0.036286
4.62442 13.60320 2.21122 -0.018871 0.007712 0.015732
-----------------------------------------------------------------------------------
total drift: -0.013067 0.015950 -0.010978
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -208.0340260832 eV
energy without entropy= -208.0360479540 energy(sigma->0) = -208.03470004
d Force = 0.3642076E-03[ 0.297E-03, 0.431E-03] d Energy = 0.3582833E-03 0.592E-05
d Force = 0.2301066E+01[ 0.230E+01, 0.230E+01] d Ewald = 0.2301066E+01 0.186E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000358 1 .order -0.000364 -0.000431 -0.000297
(g-gl).g = 0.109E-02 g.g = 0.130E-02 gl.gl = 0.153E-02
g(Force) = 0.130E-02 g(Stress)= 0.000E+00 ortho =-0.800E-04
gamma = 0.71379
trial = 0.34618
opt step = 1.11629 (harmonic = 1.11629) maximal distance =0.00781659
next E = -208.034363 (d E = -0.00069)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 150( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8606534E-03 (-0.3953880E-01)
number of electron 143.9999853 magnetization
augmentation part -0.5732363 magnetization
free energy = -0.208033173023E+03 energy without entropy= -0.208035194607E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 150( 2) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.1163131E-02 (-0.1329476E-02)
number of electron 143.9999853 magnetization
augmentation part -0.5728038 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9200
0.9200
free energy = -0.208034336154E+03 energy without entropy= -0.208036357145E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 150( 3) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.2387867E-04 (-0.2760061E-04)
number of electron 143.9999853 magnetization
augmentation part -0.5725062 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5197
1.0861 1.9533
free energy = -0.208034312275E+03 energy without entropy= -0.208036333389E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 150( 4) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.1382226E-04 (-0.3177017E-04)
number of electron 143.9999853 magnetization
augmentation part -0.5731230 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2794
2.2016 0.9938 0.6426
free energy = -0.208034326097E+03 energy without entropy= -0.208036347211E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 150( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1930588E-05 (-0.8880045E-05)
number of electron 143.9999853 magnetization
augmentation part -0.5731230 magnetization
free energy = -0.208034328028E+03 energy without entropy= -0.208036349047E+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 -88.6161 2 -88.6475 3 -88.6267 4 -88.6606 5 -88.4104
6 -88.3928 7 -88.5405 8 -88.5966 9 -88.5311 10 -89.0079
11 -88.6759 12 -89.0136 13 -88.6055 14 -88.6117 15 -88.6200
16 -88.6298 17 -89.1130 18 -89.1070 19 -88.4986 20 -88.5615
21 -89.0111 22 -88.6077 23 -89.0175 24 -76.0253 25 -76.0145
26 -75.8660 27 -75.8672 28 -75.8483 29 -75.8676 30 -76.9107
31 -32.9014 32 -39.1947 33 -39.1967 34 -39.1791 35 -39.2068
36 -40.1199 37 -40.5720 38 -40.1265
E-fermi : 0.5674 XC(G=0): -5.5934 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3876 2.00000
2 -20.5933 2.00000
3 -20.3269 2.00000
4 -20.2501 2.00000
5 -20.0670 2.00000
6 -20.0571 2.00000
7 -19.5650 2.00000
8 -11.2478 2.00000
9 -10.7785 2.00000
10 -10.2784 2.00000
11 -9.7087 2.00000
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13 -9.2291 2.00000
14 -9.1844 2.00000
15 -8.9716 2.00000
16 -8.8279 2.00000
17 -8.6989 2.00000
18 -8.4836 2.00000
19 -8.1635 2.00000
20 -8.0235 2.00000
21 -8.0146 2.00000
22 -7.8141 2.00000
23 -7.5135 2.00000
24 -7.1716 2.00000
25 -7.0213 2.00000
26 -6.7514 2.00000
27 -6.4848 2.00000
28 -6.2787 2.00000
29 -6.2442 2.00000
30 -5.8919 2.00000
31 -5.6533 2.00000
32 -5.6156 2.00000
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34 -5.2429 2.00000
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36 -4.6523 2.00000
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49 -3.3709 2.00000
50 -3.1726 2.00000
51 -2.9616 2.00000
52 -2.9496 2.00000
53 -2.8528 2.00000
54 -2.6128 2.00000
55 -2.4499 2.00000
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60 -1.8850 2.00000
61 -1.6434 2.00000
62 -1.5265 2.00000
63 -1.4456 2.00000
64 -1.4042 2.00000
65 -1.2029 2.00000
66 -1.1234 2.00000
67 -0.8306 2.00000
68 -0.5374 2.00000
69 -0.4471 2.00000
70 -0.2742 2.00000
71 0.0368 2.00114
72 0.3996 1.99872
73 1.4116 -0.00000
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75 1.6343 -0.00000
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80 2.0913 -0.00000
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85 3.0284 -0.00000
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90 3.4503 -0.00000
91 3.6130 -0.00000
92 3.6776 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.3874 2.00000
2 -20.4393 2.00000
3 -20.4320 2.00000
4 -20.3267 2.00000
5 -20.2500 2.00000
6 -19.7092 2.00000
7 -19.7007 2.00000
8 -10.8781 2.00000
9 -10.6611 2.00000
10 -10.4873 2.00000
11 -10.0425 2.00000
12 -9.8884 2.00000
13 -9.4927 2.00000
14 -9.3405 2.00000
15 -9.0214 2.00000
16 -8.6419 2.00000
17 -8.4272 2.00000
18 -8.2555 2.00000
19 -8.2375 2.00000
20 -8.0451 2.00000
21 -7.7801 2.00000
22 -7.4026 2.00000
23 -7.3422 2.00000
24 -7.2087 2.00000
25 -7.0790 2.00000
26 -6.6893 2.00000
27 -6.3862 2.00000
28 -6.3817 2.00000
29 -6.3425 2.00000
30 -6.0000 2.00000
31 -5.7943 2.00000
32 -5.5067 2.00000
33 -5.2703 2.00000
34 -5.0575 2.00000
35 -4.7098 2.00000
36 -4.6124 2.00000
37 -4.2701 2.00000
38 -4.2656 2.00000
39 -4.1957 2.00000
40 -4.0774 2.00000
41 -4.0476 2.00000
42 -3.8615 2.00000
43 -3.7883 2.00000
44 -3.7493 2.00000
45 -3.6616 2.00000
46 -3.6351 2.00000
47 -3.5304 2.00000
48 -3.4615 2.00000
49 -3.2521 2.00000
50 -3.2333 2.00000
51 -2.9674 2.00000
52 -2.8374 2.00000
53 -2.7566 2.00000
54 -2.7141 2.00000
55 -2.5918 2.00000
56 -2.5650 2.00000
57 -2.3400 2.00000
58 -2.1978 2.00000
59 -2.0231 2.00000
60 -2.0173 2.00000
61 -1.9947 2.00000
62 -1.8885 2.00000
63 -1.7435 2.00000
64 -1.5560 2.00000
65 -1.3849 2.00000
66 -1.2145 2.00000
67 -1.1731 2.00000
68 -1.0981 2.00000
69 -1.0555 2.00000
70 -0.7048 2.00000
71 -0.4716 2.00000
72 -0.3714 2.00000
73 1.4323 -0.00000
74 1.5284 -0.00000
75 1.7082 -0.00000
76 1.8425 -0.00000
77 2.1315 -0.00000
78 2.2848 -0.00000
79 2.4196 -0.00000
80 2.8147 -0.00000
81 2.9550 -0.00000
82 3.0280 -0.00000
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84 3.3484 -0.00000
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86 3.5282 -0.00000
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88 3.6918 -0.00000
89 3.8538 -0.00000
90 3.8778 -0.00000
91 3.9703 -0.00000
92 4.2695 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.3872 2.00000
2 -20.5620 2.00000
3 -20.3141 2.00000
4 -20.2610 2.00000
5 -20.0651 2.00000
6 -20.0552 2.00000
7 -19.6080 2.00000
8 -10.7921 2.00000
9 -10.4043 2.00000
10 -10.0035 2.00000
11 -9.6686 2.00000
12 -9.3924 2.00000
13 -9.2996 2.00000
14 -9.1967 2.00000
15 -9.1217 2.00000
16 -9.1074 2.00000
17 -8.9142 2.00000
18 -8.7819 2.00000
19 -8.4737 2.00000
20 -8.2582 2.00000
21 -8.2261 2.00000
22 -7.9093 2.00000
23 -7.6124 2.00000
24 -7.2079 2.00000
25 -7.0902 2.00000
26 -6.9300 2.00000
27 -6.4742 2.00000
28 -6.3250 2.00000
29 -6.0917 2.00000
30 -5.7660 2.00000
31 -5.7350 2.00000
32 -5.7093 2.00000
33 -5.6391 2.00000
34 -5.3973 2.00000
35 -4.9658 2.00000
36 -4.8705 2.00000
37 -4.6924 2.00000
38 -4.5666 2.00000
39 -4.4407 2.00000
40 -4.4334 2.00000
41 -4.3984 2.00000
42 -4.1439 2.00000
43 -3.9511 2.00000
44 -3.7198 2.00000
45 -3.6756 2.00000
46 -3.5412 2.00000
47 -3.4133 2.00000
48 -3.3621 2.00000
49 -3.3016 2.00000
50 -3.0674 2.00000
51 -2.7480 2.00000
52 -2.6705 2.00000
53 -2.6156 2.00000
54 -2.4527 2.00000
55 -2.2592 2.00000
56 -2.0478 2.00000
57 -1.8678 2.00000
58 -1.7368 2.00000
59 -1.6276 2.00000
60 -1.5924 2.00000
61 -1.5330 2.00000
62 -1.2691 2.00000
63 -1.1928 2.00000
64 -1.0796 2.00000
65 -0.9271 2.00000
66 -0.7608 2.00000
67 -0.6781 2.00000
68 -0.6118 2.00000
69 -0.5708 2.00000
70 -0.3571 2.00000
71 -0.1977 2.00000
72 -0.1062 2.00002
73 1.5436 -0.00000
74 1.6296 -0.00000
75 2.1133 -0.00000
76 2.2247 -0.00000
77 2.3352 -0.00000
78 2.4109 -0.00000
79 2.4637 -0.00000
80 2.5242 -0.00000
81 2.6239 -0.00000
82 2.7554 -0.00000
83 2.8061 -0.00000
84 3.0190 -0.00000
85 3.2307 -0.00000
86 3.3456 -0.00000
87 3.4167 -0.00000
88 3.4905 -0.00000
89 3.5760 -0.00000
90 3.8149 -0.00000
91 3.9235 -0.00000
92 3.9804 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.3868 2.00000
2 -20.4154 2.00000
3 -20.4079 2.00000
4 -20.3138 2.00000
5 -20.2608 2.00000
6 -19.7368 2.00000
7 -19.7285 2.00000
8 -10.4654 2.00000
9 -10.2357 2.00000
10 -10.1194 2.00000
11 -9.7640 2.00000
12 -9.7029 2.00000
13 -9.4421 2.00000
14 -9.3222 2.00000
15 -9.1307 2.00000
16 -8.9458 2.00000
17 -8.9067 2.00000
18 -8.8790 2.00000
19 -8.8214 2.00000
20 -8.3305 2.00000
21 -8.3210 2.00000
22 -8.1581 2.00000
23 -7.6408 2.00000
24 -7.1282 2.00000
25 -7.1123 2.00000
26 -6.6183 2.00000
27 -6.3081 2.00000
28 -5.9110 2.00000
29 -5.7054 2.00000
30 -5.6126 2.00000
31 -5.4706 2.00000
32 -5.3383 2.00000
33 -5.3069 2.00000
34 -5.1159 2.00000
35 -4.9128 2.00000
36 -4.7382 2.00000
37 -4.6019 2.00000
38 -4.4974 2.00000
39 -4.3201 2.00000
40 -4.2512 2.00000
41 -4.0514 2.00000
42 -4.0363 2.00000
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49 -3.2806 2.00000
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51 -3.0880 2.00000
52 -3.0051 2.00000
53 -2.8642 2.00000
54 -2.7088 2.00000
55 -2.6602 2.00000
56 -2.5158 2.00000
57 -2.3107 2.00000
58 -2.1328 2.00000
59 -2.0476 2.00000
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62 -1.4843 2.00000
63 -1.4474 2.00000
64 -1.3623 2.00000
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66 -1.0142 2.00000
67 -0.9425 2.00000
68 -0.8420 2.00000
69 -0.6018 2.00000
70 -0.4769 2.00000
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72 -0.0778 2.00005
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74 2.1074 -0.00000
75 2.4746 -0.00000
76 2.5437 -0.00000
77 2.5867 -0.00000
78 2.7508 -0.00000
79 2.7842 -0.00000
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84 3.4799 -0.00000
85 3.5544 -0.00000
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87 3.8133 -0.00000
88 3.9306 -0.00000
89 4.0433 -0.00000
90 4.1216 -0.00000
91 4.1561 -0.00000
92 4.2810 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.049 26.580 0.001 0.001 -0.000 0.002 0.001 -0.000
26.580 37.093 0.001 0.001 -0.000 0.002 0.002 -0.001
0.001 0.001 4.274 -0.000 -0.000 7.969 -0.000 -0.000
0.001 0.001 -0.000 4.274 0.000 -0.000 7.969 0.000
-0.000 -0.000 -0.000 0.000 4.274 -0.000 0.000 7.969
0.002 0.002 7.969 -0.000 -0.000 14.868 -0.001 -0.000
0.001 0.002 -0.000 7.969 0.000 -0.001 14.869 0.000
-0.000 -0.001 -0.000 0.000 7.969 -0.000 0.000 14.868
total augmentation occupancy for first ion, spin component: 1
5.578 -2.090 0.008 0.047 0.007 -0.002 -0.014 -0.003
-2.090 0.896 -0.015 -0.042 -0.003 0.003 0.010 0.001
0.008 -0.015 2.981 0.004 -0.002 -0.669 0.001 0.001
0.047 -0.042 0.004 2.908 -0.004 0.001 -0.653 0.001
0.007 -0.003 -0.002 -0.004 2.916 0.001 0.001 -0.648
-0.002 0.003 -0.669 0.001 0.001 0.158 -0.001 -0.000
-0.014 0.010 0.001 -0.653 0.001 -0.001 0.155 -0.000
-0.003 0.001 0.001 0.001 -0.648 -0.000 -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 54.17790 54.17790 54.17790
Ewald 13312.05400-16055.62708 13289.12508 24.50027 83.71103 -75.17545
Hartree 14759.50508-13535.56635 14641.43227 -8.18246 29.35400 -7.49778
E(xc) -533.91056 -534.88064 -532.92996 0.14872 0.16622 -0.13369
Local -29873.07068 27757.21331-29708.04614 -11.93434 -97.50153 71.18928
n-local 696.27427 693.50792 687.02070 0.52094 0.28144 -4.44666
augment -87.25648 -83.33239 -86.29692 -0.34072 -0.75210 1.06805
Kinetic 1674.51134 1699.29321 1650.58411 -4.58559 -15.05319 14.84811
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.2848768 -5.2141289 -4.9329783 0.1268064 0.2058567 -0.1481465
in kB 3.4810426 -7.9438004 -7.5154634 0.1931914 0.3136257 -0.2257033
external PRESSURE = -3.9927404 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
-----------------------------------------------------------------------------------------------
0.247E+00 0.924E+02 0.330E+01 -.168E+00 -.928E+02 -.352E+01 -.783E-01 0.315E+00 0.218E+00 0.315E-04 -.129E-02 0.386E-03
-.608E+00 0.984E+01 0.166E-01 0.621E+00 -.979E+01 -.156E+00 -.138E-01 -.559E-01 0.137E+00 0.423E-03 -.417E-03 0.296E-03
0.650E+00 0.909E+02 -.363E+01 -.589E+00 -.913E+02 0.373E+01 -.462E-01 0.383E+00 -.100E+00 -.454E-03 -.133E-02 -.626E-03
0.701E+00 0.761E+01 0.201E+01 -.598E+00 -.767E+01 -.153E+01 -.851E-01 0.654E-01 -.484E+00 0.701E-04 0.155E-03 0.250E-03
0.210E+02 -.318E+03 0.350E+02 -.200E+02 0.320E+03 -.331E+02 -.940E+00 -.171E+01 -.195E+01 -.171E-02 0.402E-02 -.137E-03
-.139E+02 -.322E+03 -.404E+02 0.127E+02 0.324E+03 0.381E+02 0.117E+01 -.218E+01 0.229E+01 0.212E-04 0.456E-02 0.790E-03
-.256E+01 -.168E+03 -.928E+01 0.290E+01 0.168E+03 0.826E+01 -.350E+00 0.275E+00 0.103E+01 0.160E-02 0.156E-02 0.154E-03
-.385E+01 -.182E+03 0.140E+02 0.353E+01 0.182E+03 -.120E+02 0.293E+00 0.385E+00 -.205E+01 0.378E-03 0.161E-02 0.484E-03
-.216E+01 -.760E+02 -.107E+01 0.202E+01 0.766E+02 0.794E+00 0.155E+00 -.642E+00 0.276E+00 0.489E-03 -.904E-04 -.427E-03
0.281E+01 0.189E+03 0.502E+02 -.277E+01 -.187E+03 -.519E+02 -.300E-01 -.141E+01 0.166E+01 0.107E-03 -.376E-02 0.564E-03
0.319E+00 -.842E+02 -.262E+01 -.561E+00 0.838E+02 0.212E+01 0.234E+00 0.414E+00 0.507E+00 0.558E-03 0.372E-03 0.234E-03
0.282E+01 0.187E+03 -.504E+02 -.284E+01 -.186E+03 0.521E+02 0.109E-01 -.127E+01 -.173E+01 0.435E-03 -.597E-02 -.170E-02
0.284E+00 0.933E+02 0.267E+01 -.299E+00 -.935E+02 -.295E+01 0.518E-02 0.265E+00 0.273E+00 0.255E-04 -.165E-02 0.417E-03
0.813E+00 0.127E+02 -.110E+01 -.775E+00 -.126E+02 0.698E+00 -.315E-01 -.136E+00 0.390E+00 -.410E-03 0.277E-03 -.231E-03
-.219E+00 0.928E+02 -.302E+01 0.188E+00 -.931E+02 0.327E+01 0.221E-01 0.336E+00 -.249E+00 0.330E-03 -.162E-02 -.554E-03
-.783E+00 0.115E+02 0.526E+00 0.598E+00 -.113E+02 -.345E+00 0.188E+00 -.181E+00 -.181E+00 -.139E-03 -.349E-03 0.113E-03
-.369E+02 -.250E+03 0.127E+02 0.404E+02 0.248E+03 -.125E+02 -.343E+01 0.159E+01 -.198E+00 -.593E-02 0.136E-01 0.101E-02
0.129E+02 -.120E+03 0.502E+02 -.129E+02 0.119E+03 -.508E+02 0.509E-01 0.120E+01 0.694E+00 -.141E-02 -.272E-02 -.304E-02
-.148E+01 -.167E+03 0.673E+01 0.150E+01 0.168E+03 -.597E+01 0.781E-02 -.390E+00 -.785E+00 -.153E-02 0.124E-02 -.212E-03
0.270E+01 -.710E+02 -.984E+00 -.260E+01 0.715E+02 0.785E+00 -.969E-01 -.499E+00 0.196E+00 -.475E-03 0.402E-03 -.309E-03
0.229E+01 0.188E+03 0.502E+02 -.231E+01 -.187E+03 -.518E+02 0.930E-02 -.138E+01 0.159E+01 0.287E-03 -.683E-02 0.218E-02
0.760E-01 -.752E+02 -.185E+01 0.237E+00 0.751E+02 0.158E+01 -.322E+00 0.150E+00 0.272E+00 -.749E-03 0.131E-03 -.629E-04
0.241E+01 0.188E+03 -.500E+02 -.237E+01 -.187E+03 0.517E+02 -.342E-01 -.139E+01 -.164E+01 -.142E-03 -.471E-02 -.861E-03
-.407E+02 -.422E+03 0.372E+01 0.729E+02 0.439E+03 -.104E+02 -.322E+02 -.171E+02 0.658E+01 -.538E-02 0.861E-02 0.116E-01
0.154E+02 -.628E+03 0.100E+02 -.226E+02 0.648E+03 -.411E+02 0.724E+01 -.202E+02 0.311E+02 -.320E-02 0.142E-01 -.243E-01
-.258E+02 0.615E+03 0.504E+02 0.493E+02 -.636E+03 -.570E+02 -.236E+02 0.209E+02 0.664E+01 0.507E-02 -.549E-02 -.599E-02
-.257E+02 0.611E+03 -.503E+02 0.494E+02 -.631E+03 0.567E+02 -.236E+02 0.205E+02 -.640E+01 0.468E-02 -.105E-01 -.218E-03
-.259E+02 0.616E+03 0.509E+02 0.492E+02 -.638E+03 -.577E+02 -.233E+02 0.213E+02 0.681E+01 0.340E-02 -.113E-01 -.141E-02
-.260E+02 0.615E+03 -.505E+02 0.495E+02 -.636E+03 0.572E+02 -.235E+02 0.210E+02 -.677E+01 0.139E-02 -.775E-02 0.905E-03
-.191E+02 -.651E+03 0.764E+02 0.166E+02 0.663E+03 -.116E+03 0.252E+01 -.121E+02 0.397E+02 0.192E-01 0.124E-03 0.262E-01
0.712E+02 -.228E+03 -.339E+02 -.732E+02 0.226E+03 0.357E+02 0.200E+01 0.290E+01 -.181E+01 -.387E-02 -.165E-02 0.587E-02
0.413E+02 0.107E+03 -.313E+02 -.465E+02 -.107E+03 0.359E+02 0.526E+01 0.738E+00 -.469E+01 -.330E-03 -.832E-03 0.222E-03
0.414E+02 0.106E+03 0.309E+02 -.467E+02 -.107E+03 -.356E+02 0.528E+01 0.777E+00 0.468E+01 0.197E-02 -.851E-03 0.138E-02
0.409E+02 0.106E+03 -.315E+02 -.462E+02 -.107E+03 0.362E+02 0.523E+01 0.657E+00 -.473E+01 0.169E-02 -.951E-03 -.127E-02
0.413E+02 0.107E+03 0.315E+02 -.466E+02 -.107E+03 -.362E+02 0.527E+01 0.735E+00 0.473E+01 -.715E-04 -.896E-03 -.701E-04
0.222E+02 -.107E+03 -.785E+02 -.245E+02 0.108E+03 0.863E+02 0.230E+01 -.792E+00 -.777E+01 0.164E-02 0.140E-02 -.734E-02
-.595E+02 -.129E+03 -.476E+02 0.655E+02 0.131E+03 0.526E+02 -.608E+01 -.243E+01 -.499E+01 0.384E-02 0.162E-02 0.363E-02
0.560E+02 -.772E+02 -.512E+02 -.620E+02 0.789E+02 0.565E+02 0.596E+01 -.163E+01 -.516E+01 -.199E-02 0.145E-02 0.247E-02
-----------------------------------------------------------------------------------------------
0.945E+02 -.294E+02 -.581E+02 0.114E-12 -.341E-12 0.000E+00 -.945E+02 0.295E+02 0.580E+02 0.199E-01 -.156E-01 0.105E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.31214 6.25253 1.96969 0.000998 -0.005559 -0.009115
1.30942 8.20335 0.63966 -0.000488 -0.004008 -0.001365
3.21986 6.26988 3.37119 0.014253 -0.006098 0.005426
3.22545 8.23051 4.69516 0.017953 0.001421 0.005378
1.25075 14.19486 1.55738 0.006826 -0.004895 -0.015957
2.30022 14.26599 4.08720 0.002093 -0.008016 0.006240
1.30569 11.99776 0.68738 -0.007997 -0.017229 0.005491
3.18178 12.13677 4.71919 -0.017538 -0.002259 -0.007061
1.29775 10.09843 2.04182 0.017351 0.014489 -0.002560
1.34003 4.26296 0.65595 0.010228 0.009825 -0.013314
3.23790 10.18688 3.35355 -0.007452 0.006929 0.002842
3.25611 4.27916 4.69513 -0.004166 0.010286 0.005535
5.14002 6.24205 1.98716 -0.009275 -0.001796 0.002539
5.12775 8.17842 0.64917 0.005694 0.009121 -0.010338
7.06286 6.24823 3.36778 -0.008133 0.008990 0.004823
7.04175 8.18895 4.71100 0.003269 0.002661 0.001231
0.01449 14.04275 3.52983 0.014286 -0.036971 -0.000860
5.16594 12.08951 0.58528 0.003256 0.036844 0.023353
7.09771 12.05589 4.66696 0.017435 0.013943 -0.019768
5.13032 10.13924 1.94977 0.006753 -0.004438 -0.003108
5.17359 4.26462 0.65668 -0.004172 0.011351 -0.006936
7.02461 10.10935 3.34759 -0.009019 0.013833 0.007874
7.08921 4.26269 4.69024 0.005083 0.007784 0.012305
5.35924 13.42928 1.59251 0.042322 -0.050612 -0.073387
6.65870 15.33733 3.86365 -0.029199 0.033708 0.018280
1.42197 2.95542 1.72706 -0.032786 -0.008910 0.033412
3.34024 2.97906 3.61531 -0.002621 -0.007382 -0.006790
5.25123 2.95183 1.72177 -0.009480 -0.003537 0.011535
7.16647 2.95192 3.62254 0.000030 -0.005555 -0.013182
3.73799 16.00675 1.86430 0.034944 0.023789 -0.000111
2.81196 15.17584 2.38067 -0.012607 -0.017675 0.030988
0.66366 2.88152 2.38350 0.021076 -0.002404 -0.017909
2.58025 2.89957 2.96254 -0.004948 0.001028 -0.006557
4.49639 2.88936 2.38333 0.006105 -0.002899 -0.008001
6.41047 2.87896 2.96489 -0.002996 -0.000051 -0.000725
6.39691 15.40906 4.80184 0.003294 -0.001258 -0.016023
4.44642 16.28396 2.47925 -0.018426 -0.027824 0.012425
4.62145 13.60488 2.20769 -0.051946 0.013374 0.043389
-----------------------------------------------------------------------------------
total drift: -0.005807 0.026384 -0.013169
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -208.0343280281 eV
energy without entropy= -208.0363490471 energy(sigma->0) = -208.03500170
d Force = 0.2742829E-03[-0.113E-03, 0.662E-03] d Energy = 0.3019449E-03-0.277E-04
d Force = 0.5118985E+01[ 0.512E+01, 0.512E+01] d Ewald = 0.5118982E+01 0.271E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 151( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1947272E-05 (-0.7424756E-02)
number of electron 143.9999854 magnetization
augmentation part -0.5730276 magnetization
free energy = -0.208034328045E+03 energy without entropy= -0.208036349324E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 151( 2) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.2583530E-03 (-0.2891089E-03)
number of electron 143.9999854 magnetization
augmentation part -0.5728329 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8288
0.8288
free energy = -0.208034586398E+03 energy without entropy= -0.208036607322E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 151( 3) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.1273502E-04 (-0.4970233E-05)
number of electron 143.9999854 magnetization
augmentation part -0.5728015 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5278
1.0386 2.0170
free energy = -0.208034573663E+03 energy without entropy= -0.208036594597E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 151( 4) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.7371342E-05 (-0.1368516E-04)
number of electron 143.9999854 magnetization
augmentation part -0.5730631 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1452
1.9865 0.9824 0.4668
free energy = -0.208034581034E+03 energy without entropy= -0.208036602000E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 151( 5) ---------------------------------------
eigenvalue-minimisations : 584
total energy-change (2. order) : 0.1212009E-05 (-0.2752606E-05)
number of electron 143.9999854 magnetization
augmentation part -0.5730631 magnetization
free energy = -0.208034579822E+03 energy without entropy= -0.208036600759E+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 -88.6162 2 -88.6476 3 -88.6268 4 -88.6606 5 -88.4122
6 -88.3935 7 -88.5410 8 -88.5963 9 -88.5309 10 -89.0078
11 -88.6756 12 -89.0135 13 -88.6053 14 -88.6113 15 -88.6200
16 -88.6296 17 -89.1146 18 -89.1063 19 -88.4986 20 -88.5610
21 -89.0110 22 -88.6073 23 -89.0172 24 -76.0233 25 -76.0165
26 -75.8650 27 -75.8674 28 -75.8488 29 -75.8666 30 -76.9070
31 -32.9009 32 -39.1961 33 -39.1956 34 -39.1829 35 -39.2046
36 -40.1275 37 -40.5712 38 -40.1110
E-fermi : 0.5678 XC(G=0): -5.5967 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3836 2.00000
2 -20.5929 2.00000
3 -20.3238 2.00000
4 -20.2490 2.00000
5 -20.0657 2.00000
6 -20.0576 2.00000
7 -19.5646 2.00000
8 -11.2471 2.00000
9 -10.7785 2.00000
10 -10.2781 2.00000
11 -9.7071 2.00000
12 -9.3655 2.00000
13 -9.2285 2.00000
14 -9.1835 2.00000
15 -8.9698 2.00000
16 -8.8270 2.00000
17 -8.6990 2.00000
18 -8.4846 2.00000
19 -8.1621 2.00000
20 -8.0238 2.00000
21 -8.0143 2.00000
22 -7.8136 2.00000
23 -7.5124 2.00000
24 -7.1710 2.00000
25 -7.0210 2.00000
26 -6.7508 2.00000
27 -6.4842 2.00000
28 -6.2778 2.00000
29 -6.2436 2.00000
30 -5.8916 2.00000
31 -5.6531 2.00000
32 -5.6147 2.00000
33 -5.3290 2.00000
34 -5.2425 2.00000
35 -5.0713 2.00000
36 -4.6509 2.00000
37 -4.6313 2.00000
38 -4.4626 2.00000
39 -4.4185 2.00000
40 -4.0246 2.00000
41 -3.8943 2.00000
42 -3.8887 2.00000
43 -3.8572 2.00000
44 -3.7439 2.00000
45 -3.6234 2.00000
46 -3.5633 2.00000
47 -3.4808 2.00000
48 -3.4626 2.00000
49 -3.3710 2.00000
50 -3.1724 2.00000
51 -2.9610 2.00000
52 -2.9488 2.00000
53 -2.8523 2.00000
54 -2.6125 2.00000
55 -2.4493 2.00000
56 -2.4175 2.00000
57 -2.2014 2.00000
58 -2.0989 2.00000
59 -2.0433 2.00000
60 -1.8844 2.00000
61 -1.6440 2.00000
62 -1.5266 2.00000
63 -1.4452 2.00000
64 -1.4047 2.00000
65 -1.2031 2.00000
66 -1.1233 2.00000
67 -0.8305 2.00000
68 -0.5380 2.00000
69 -0.4473 2.00000
70 -0.2742 2.00000
71 0.0375 2.00114
72 0.4000 1.99872
73 1.4119 -0.00000
74 1.4890 -0.00000
75 1.6338 -0.00000
76 1.6636 -0.00000
77 1.8300 -0.00000
78 1.8769 -0.00000
79 2.0050 -0.00000
80 2.0915 -0.00000
81 2.2216 -0.00000
82 2.4486 -0.00000
83 2.6909 -0.00000
84 2.8591 -0.00000
85 3.0280 -0.00000
86 3.2347 -0.00000
87 3.3019 -0.00000
88 3.3715 -0.00000
89 3.3964 -0.00000
90 3.4507 -0.00000
91 3.6133 -0.00000
92 3.6776 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.3833 2.00000
2 -20.4388 2.00000
3 -20.4317 2.00000
4 -20.3236 2.00000
5 -20.2489 2.00000
6 -19.7082 2.00000
7 -19.7009 2.00000
8 -10.8782 2.00000
9 -10.6602 2.00000
10 -10.4872 2.00000
11 -10.0414 2.00000
12 -9.8876 2.00000
13 -9.4904 2.00000
14 -9.3388 2.00000
15 -9.0215 2.00000
16 -8.6393 2.00000
17 -8.4294 2.00000
18 -8.2548 2.00000
19 -8.2371 2.00000
20 -8.0438 2.00000
21 -7.7801 2.00000
22 -7.4025 2.00000
23 -7.3411 2.00000
24 -7.2076 2.00000
25 -7.0784 2.00000
26 -6.6894 2.00000
27 -6.3855 2.00000
28 -6.3813 2.00000
29 -6.3417 2.00000
30 -5.9997 2.00000
31 -5.7936 2.00000
32 -5.5051 2.00000
33 -5.2700 2.00000
34 -5.0563 2.00000
35 -4.7093 2.00000
36 -4.6088 2.00000
37 -4.2695 2.00000
38 -4.2645 2.00000
39 -4.1952 2.00000
40 -4.0766 2.00000
41 -4.0477 2.00000
42 -3.8619 2.00000
43 -3.7874 2.00000
44 -3.7485 2.00000
45 -3.6615 2.00000
46 -3.6347 2.00000
47 -3.5302 2.00000
48 -3.4609 2.00000
49 -3.2517 2.00000
50 -3.2325 2.00000
51 -2.9671 2.00000
52 -2.8371 2.00000
53 -2.7560 2.00000
54 -2.7140 2.00000
55 -2.5911 2.00000
56 -2.5641 2.00000
57 -2.3387 2.00000
58 -2.1983 2.00000
59 -2.0228 2.00000
60 -2.0169 2.00000
61 -1.9942 2.00000
62 -1.8883 2.00000
63 -1.7443 2.00000
64 -1.5558 2.00000
65 -1.3844 2.00000
66 -1.2155 2.00000
67 -1.1729 2.00000
68 -1.0979 2.00000
69 -1.0555 2.00000
70 -0.7040 2.00000
71 -0.4722 2.00000
72 -0.3722 2.00000
73 1.4309 -0.00000
74 1.5287 -0.00000
75 1.7083 -0.00000
76 1.8429 -0.00000
77 2.1315 -0.00000
78 2.2848 -0.00000
79 2.4194 -0.00000
80 2.8143 -0.00000
81 2.9553 -0.00000
82 3.0273 -0.00000
83 3.2587 -0.00000
84 3.3485 -0.00000
85 3.4830 -0.00000
86 3.5286 -0.00000
87 3.6840 -0.00000
88 3.6922 -0.00000
89 3.8531 -0.00000
90 3.8780 -0.00000
91 3.9704 -0.00000
92 4.2689 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.3832 2.00000
2 -20.5617 2.00000
3 -20.3106 2.00000
4 -20.2603 2.00000
5 -20.0638 2.00000
6 -20.0557 2.00000
7 -19.6076 2.00000
8 -10.7915 2.00000
9 -10.4042 2.00000
10 -10.0027 2.00000
11 -9.6670 2.00000
12 -9.3910 2.00000
13 -9.2985 2.00000
14 -9.1957 2.00000
15 -9.1210 2.00000
16 -9.1067 2.00000
17 -8.9140 2.00000
18 -8.7807 2.00000
19 -8.4730 2.00000
20 -8.2582 2.00000
21 -8.2256 2.00000
22 -7.9099 2.00000
23 -7.6112 2.00000
24 -7.2074 2.00000
25 -7.0901 2.00000
26 -6.9298 2.00000
27 -6.4743 2.00000
28 -6.3241 2.00000
29 -6.0906 2.00000
30 -5.7654 2.00000
31 -5.7347 2.00000
32 -5.7088 2.00000
33 -5.6386 2.00000
34 -5.3972 2.00000
35 -4.9651 2.00000
36 -4.8694 2.00000
37 -4.6918 2.00000
38 -4.5636 2.00000
39 -4.4399 2.00000
40 -4.4326 2.00000
41 -4.3977 2.00000
42 -4.1432 2.00000
43 -3.9504 2.00000
44 -3.7189 2.00000
45 -3.6745 2.00000
46 -3.5407 2.00000
47 -3.4127 2.00000
48 -3.3611 2.00000
49 -3.3012 2.00000
50 -3.0669 2.00000
51 -2.7477 2.00000
52 -2.6703 2.00000
53 -2.6155 2.00000
54 -2.4521 2.00000
55 -2.2591 2.00000
56 -2.0475 2.00000
57 -1.8679 2.00000
58 -1.7365 2.00000
59 -1.6273 2.00000
60 -1.5921 2.00000
61 -1.5324 2.00000
62 -1.2692 2.00000
63 -1.1925 2.00000
64 -1.0792 2.00000
65 -0.9270 2.00000
66 -0.7612 2.00000
67 -0.6781 2.00000
68 -0.6115 2.00000
69 -0.5706 2.00000
70 -0.3575 2.00000
71 -0.1972 2.00000
72 -0.1071 2.00002
73 1.5414 -0.00000
74 1.6292 -0.00000
75 2.1134 -0.00000
76 2.2247 -0.00000
77 2.3356 -0.00000
78 2.4111 -0.00000
79 2.4636 -0.00000
80 2.5244 -0.00000
81 2.6239 -0.00000
82 2.7555 -0.00000
83 2.8063 -0.00000
84 3.0188 -0.00000
85 3.2304 -0.00000
86 3.3454 -0.00000
87 3.4164 -0.00000
88 3.4905 -0.00000
89 3.5760 -0.00000
90 3.8145 -0.00000
91 3.9236 -0.00000
92 3.9813 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.3828 2.00000
2 -20.4149 2.00000
3 -20.4076 2.00000
4 -20.3103 2.00000
5 -20.2601 2.00000
6 -19.7357 2.00000
7 -19.7286 2.00000
8 -10.4655 2.00000
9 -10.2347 2.00000
10 -10.1189 2.00000
11 -9.7626 2.00000
12 -9.7018 2.00000
13 -9.4410 2.00000
14 -9.3203 2.00000
15 -9.1305 2.00000
16 -8.9447 2.00000
17 -8.9063 2.00000
18 -8.8783 2.00000
19 -8.8210 2.00000
20 -8.3297 2.00000
21 -8.3202 2.00000
22 -8.1599 2.00000
23 -7.6388 2.00000
24 -7.1275 2.00000
25 -7.1117 2.00000
26 -6.6195 2.00000
27 -6.3071 2.00000
28 -5.9104 2.00000
29 -5.7048 2.00000
30 -5.6121 2.00000
31 -5.4695 2.00000
32 -5.3375 2.00000
33 -5.3066 2.00000
34 -5.1155 2.00000
35 -4.9120 2.00000
36 -4.7377 2.00000
37 -4.5989 2.00000
38 -4.4965 2.00000
39 -4.3196 2.00000
40 -4.2505 2.00000
41 -4.0505 2.00000
42 -4.0354 2.00000
43 -3.9860 2.00000
44 -3.9536 2.00000
45 -3.7747 2.00000
46 -3.6852 2.00000
47 -3.4434 2.00000
48 -3.3113 2.00000
49 -3.2798 2.00000
50 -3.1403 2.00000
51 -3.0875 2.00000
52 -3.0046 2.00000
53 -2.8636 2.00000
54 -2.7085 2.00000
55 -2.6596 2.00000
56 -2.5158 2.00000
57 -2.3102 2.00000
58 -2.1325 2.00000
59 -2.0477 2.00000
60 -1.9153 2.00000
61 -1.7172 2.00000
62 -1.4843 2.00000
63 -1.4473 2.00000
64 -1.3619 2.00000
65 -1.2364 2.00000
66 -1.0141 2.00000
67 -0.9425 2.00000
68 -0.8422 2.00000
69 -0.6014 2.00000
70 -0.4768 2.00000
71 -0.3581 2.00000
72 -0.0787 2.00005
73 1.7167 -0.00000
74 2.1072 -0.00000
75 2.4748 -0.00000
76 2.5442 -0.00000
77 2.5868 -0.00000
78 2.7508 -0.00000
79 2.7838 -0.00000
80 2.9207 -0.00000
81 3.0467 -0.00000
82 3.1291 -0.00000
83 3.3056 -0.00000
84 3.4797 -0.00000
85 3.5545 -0.00000
86 3.6335 -0.00000
87 3.8134 -0.00000
88 3.9304 -0.00000
89 4.0437 -0.00000
90 4.1216 -0.00000
91 4.1561 -0.00000
92 4.2811 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.049 26.580 0.001 0.001 -0.000 0.002 0.001 -0.000
26.580 37.093 0.001 0.001 -0.000 0.002 0.002 -0.001
0.001 0.001 4.274 -0.000 -0.000 7.969 -0.000 -0.000
0.001 0.001 -0.000 4.274 0.000 -0.000 7.969 0.000
-0.000 -0.000 -0.000 0.000 4.274 -0.000 0.000 7.969
0.002 0.002 7.969 -0.000 -0.000 14.868 -0.001 -0.000
0.001 0.002 -0.000 7.969 0.000 -0.001 14.869 0.000
-0.000 -0.001 -0.000 0.000 7.969 -0.000 0.000 14.868
total augmentation occupancy for first ion, spin component: 1
5.579 -2.090 0.007 0.047 0.007 -0.002 -0.014 -0.003
-2.090 0.897 -0.014 -0.042 -0.003 0.003 0.010 0.001
0.007 -0.014 2.982 0.004 -0.002 -0.669 0.001 0.001
0.047 -0.042 0.004 2.908 -0.004 0.001 -0.653 0.001
0.007 -0.003 -0.002 -0.004 2.916 0.001 0.001 -0.648
-0.002 0.003 -0.669 0.001 0.001 0.158 -0.001 -0.000
-0.014 0.010 0.001 -0.653 0.001 -0.001 0.155 -0.000
-0.003 0.001 0.001 0.001 -0.648 -0.000 -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 54.17790 54.17790 54.17790
Ewald 13310.29384-16053.50638 13286.45987 24.20897 84.11878 -74.94579
Hartree 14757.39902-13533.23580 14638.89527 -8.26983 29.51056 -7.33941
E(xc) -533.90145 -534.87275 -532.92281 0.14750 0.16643 -0.13255
Local -29869.13972 27752.75990-29702.85887 -11.60444 -98.03018 70.84217
n-local 696.25630 693.48680 686.99376 0.51516 0.30025 -4.46307
augment -87.26034 -83.32937 -86.29212 -0.33782 -0.75456 1.06632
Kinetic 1674.43102 1699.26545 1650.61440 -4.51699 -15.09504 14.82104
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.2565700 -5.2542584 -4.9326002 0.1425460 0.2162454 -0.1512953
in kB 3.4379169 -8.0049383 -7.5148874 0.2171709 0.3294531 -0.2305006
external PRESSURE = -4.0273029 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
-----------------------------------------------------------------------------------------------
0.247E+00 0.924E+02 0.330E+01 -.168E+00 -.927E+02 -.352E+01 -.785E-01 0.315E+00 0.217E+00 0.154E-04 -.733E-03 0.389E-04
-.592E+00 0.985E+01 0.203E-01 0.605E+00 -.980E+01 -.160E+00 -.164E-01 -.562E-01 0.135E+00 0.278E-03 0.536E-05 0.653E-04
0.649E+00 0.909E+02 -.365E+01 -.588E+00 -.913E+02 0.375E+01 -.475E-01 0.383E+00 -.956E-01 0.355E-04 -.610E-03 -.303E-03
0.717E+00 0.764E+01 0.203E+01 -.612E+00 -.770E+01 -.153E+01 -.878E-01 0.640E-01 -.489E+00 0.293E-03 0.386E-03 0.178E-03
0.210E+02 -.318E+03 0.350E+02 -.200E+02 0.320E+03 -.331E+02 -.950E+00 -.171E+01 -.196E+01 -.829E-03 0.163E-02 0.309E-03
-.139E+02 -.322E+03 -.404E+02 0.127E+02 0.324E+03 0.381E+02 0.116E+01 -.217E+01 0.229E+01 0.215E-03 0.187E-02 0.166E-04
-.250E+01 -.168E+03 -.928E+01 0.285E+01 0.168E+03 0.826E+01 -.366E+00 0.283E+00 0.103E+01 0.907E-03 0.766E-03 0.134E-04
-.388E+01 -.182E+03 0.140E+02 0.356E+01 0.182E+03 -.120E+02 0.304E+00 0.381E+00 -.205E+01 0.716E-04 0.944E-03 0.286E-04
-.215E+01 -.759E+02 -.109E+01 0.201E+01 0.766E+02 0.809E+00 0.155E+00 -.646E+00 0.282E+00 0.474E-03 0.467E-03 -.131E-03
0.279E+01 0.189E+03 0.502E+02 -.275E+01 -.187E+03 -.519E+02 -.294E-01 -.142E+01 0.167E+01 -.838E-04 -.207E-02 0.591E-03
0.333E+00 -.841E+02 -.262E+01 -.575E+00 0.837E+02 0.211E+01 0.231E+00 0.413E+00 0.504E+00 0.285E-03 0.629E-03 0.889E-04
0.284E+01 0.187E+03 -.504E+02 -.285E+01 -.186E+03 0.521E+02 0.804E-02 -.127E+01 -.174E+01 0.237E-03 -.290E-02 -.814E-03
0.281E+00 0.933E+02 0.270E+01 -.296E+00 -.935E+02 -.296E+01 0.610E-02 0.269E+00 0.266E+00 -.309E-04 -.770E-03 0.291E-03
0.803E+00 0.127E+02 -.112E+01 -.766E+00 -.126E+02 0.718E+00 -.291E-01 -.143E+00 0.397E+00 -.218E-03 0.449E-03 -.187E-03
-.218E+00 0.928E+02 -.303E+01 0.187E+00 -.931E+02 0.328E+01 0.232E-01 0.335E+00 -.245E+00 0.575E-05 -.763E-03 -.197E-03
-.794E+00 0.115E+02 0.538E+00 0.608E+00 -.113E+02 -.354E+00 0.194E+00 -.179E+00 -.183E+00 -.259E-03 0.264E-04 0.107E-03
-.369E+02 -.250E+03 0.127E+02 0.404E+02 0.248E+03 -.125E+02 -.345E+01 0.159E+01 -.197E+00 -.350E-02 0.763E-02 0.760E-03
0.129E+02 -.120E+03 0.502E+02 -.129E+02 0.119E+03 -.509E+02 0.343E-01 0.119E+01 0.692E+00 -.780E-03 -.173E-02 -.191E-02
-.155E+01 -.167E+03 0.673E+01 0.155E+01 0.168E+03 -.597E+01 0.305E-01 -.382E+00 -.784E+00 -.563E-03 0.613E-03 -.124E-03
0.270E+01 -.709E+02 -.986E+00 -.260E+01 0.714E+02 0.787E+00 -.935E-01 -.498E+00 0.196E+00 -.261E-03 0.363E-03 -.809E-04
0.230E+01 0.188E+03 0.502E+02 -.231E+01 -.187E+03 -.518E+02 0.110E-01 -.139E+01 0.159E+01 0.196E-03 -.402E-02 0.168E-02
0.576E-01 -.752E+02 -.185E+01 0.253E+00 0.751E+02 0.158E+01 -.318E+00 0.144E+00 0.270E+00 -.473E-03 0.406E-03 -.354E-04
0.242E+01 0.188E+03 -.500E+02 -.238E+01 -.187E+03 0.516E+02 -.362E-01 -.140E+01 -.164E+01 -.113E-03 -.193E-02 -.522E-04
-.406E+02 -.422E+03 0.360E+01 0.728E+02 0.439E+03 -.101E+02 -.322E+02 -.170E+02 0.648E+01 0.386E-03 -.101E-02 -.996E-03
0.153E+02 -.627E+03 0.100E+02 -.225E+02 0.648E+03 -.412E+02 0.726E+01 -.201E+02 0.311E+02 -.367E-02 0.105E-01 -.804E-02
-.258E+02 0.615E+03 0.504E+02 0.494E+02 -.636E+03 -.570E+02 -.236E+02 0.209E+02 0.666E+01 -.138E-03 -.385E-02 0.830E-03
-.257E+02 0.611E+03 -.503E+02 0.494E+02 -.631E+03 0.567E+02 -.236E+02 0.205E+02 -.639E+01 0.167E-02 -.502E-02 -.107E-02
-.259E+02 0.616E+03 0.509E+02 0.493E+02 -.638E+03 -.577E+02 -.233E+02 0.213E+02 0.682E+01 0.112E-02 -.579E-02 0.848E-03
-.259E+02 0.615E+03 -.505E+02 0.494E+02 -.636E+03 0.573E+02 -.235E+02 0.210E+02 -.677E+01 0.124E-03 -.378E-02 -.150E-02
-.190E+02 -.651E+03 0.764E+02 0.165E+02 0.663E+03 -.116E+03 0.251E+01 -.121E+02 0.397E+02 0.854E-02 0.206E-02 0.109E-01
0.712E+02 -.229E+03 -.338E+02 -.732E+02 0.226E+03 0.357E+02 0.201E+01 0.291E+01 -.182E+01 -.374E-02 -.251E-02 0.418E-02
0.413E+02 0.107E+03 -.313E+02 -.465E+02 -.107E+03 0.360E+02 0.526E+01 0.739E+00 -.470E+01 0.288E-03 -.387E-03 -.310E-03
0.414E+02 0.106E+03 0.309E+02 -.467E+02 -.107E+03 -.355E+02 0.528E+01 0.775E+00 0.468E+01 0.855E-03 -.414E-03 0.536E-03
0.410E+02 0.106E+03 -.315E+02 -.463E+02 -.107E+03 0.363E+02 0.524E+01 0.659E+00 -.473E+01 0.141E-02 -.432E-03 -.112E-02
0.413E+02 0.107E+03 0.315E+02 -.466E+02 -.107E+03 -.362E+02 0.527E+01 0.736E+00 0.473E+01 -.450E-03 -.446E-03 -.541E-03
0.221E+02 -.107E+03 -.786E+02 -.244E+02 0.108E+03 0.864E+02 0.230E+01 -.805E+00 -.779E+01 0.125E-02 0.643E-03 -.532E-02
-.594E+02 -.129E+03 -.477E+02 0.655E+02 0.131E+03 0.527E+02 -.608E+01 -.242E+01 -.500E+01 0.277E-02 0.116E-02 0.256E-02
0.560E+02 -.772E+02 -.510E+02 -.619E+02 0.788E+02 0.561E+02 0.594E+01 -.163E+01 -.513E+01 -.191E-02 0.590E-03 0.190E-02
-----------------------------------------------------------------------------------------------
0.946E+02 -.295E+02 -.580E+02 -.639E-13 -.213E-12 0.000E+00 -.946E+02 0.295E+02 0.580E+02 0.441E-02 -.803E-02 0.323E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.31209 6.25254 1.96974 0.000455 -0.005065 -0.008952
1.30897 8.20337 0.63975 -0.002910 -0.004850 -0.004364
3.21982 6.26968 3.37110 0.013154 -0.006702 0.006561
3.22509 8.23039 4.69529 0.017193 0.001365 0.003815
1.25209 14.19559 1.55673 0.002803 -0.007931 -0.016385
2.29958 14.26598 4.08866 0.000195 -0.004227 0.004277
1.30582 11.99780 0.68753 -0.016004 -0.014013 0.002867
3.18126 12.13695 4.71930 -0.010727 -0.006261 -0.008044
1.29741 10.09861 2.04161 0.017503 0.012359 0.003894
1.34017 4.26306 0.65607 0.009983 0.004555 -0.012736
3.23761 10.18693 3.35387 -0.010426 0.007055 -0.001252
3.25622 4.27862 4.69492 -0.004836 0.011444 0.006219
5.13983 6.24181 1.98713 -0.008705 0.001320 -0.001055
5.12736 8.17871 0.64901 0.006751 0.004201 -0.005704
7.06268 6.24821 3.36759 -0.007947 0.007199 0.006477
7.04121 8.18891 4.71081 0.006632 0.005347 0.001699
0.01447 14.04354 3.52850 0.007449 -0.035389 0.006524
5.16637 12.08964 0.58497 -0.007930 0.033085 0.024245
7.09715 12.05673 4.66662 0.029460 0.016551 -0.020190
5.12979 10.13939 1.94985 0.010582 -0.002341 -0.002226
5.17359 4.26429 0.65662 -0.002378 0.008874 -0.005508
7.02426 10.11002 3.34791 -0.007422 0.009237 0.004310
7.08941 4.26251 4.69019 0.002989 0.005488 0.009600
5.35959 13.42900 1.59244 -0.001066 -0.033514 -0.031545
6.65790 15.33789 3.86241 -0.015798 0.026807 -0.012666
1.42198 2.95511 1.72700 -0.022685 -0.003763 0.022764
3.34054 2.97845 3.61513 -0.006104 -0.004804 -0.004835
5.25146 2.95127 1.72175 0.000434 0.001317 -0.001642
7.16673 2.95157 3.62239 -0.001605 -0.001467 -0.009661
3.73957 16.00625 1.86647 0.017198 0.010485 0.001791
2.81227 15.17575 2.38261 0.006126 -0.005555 0.022407
0.66401 2.88115 2.38336 0.012368 -0.002992 -0.011381
2.58043 2.89923 2.96242 -0.003690 0.000099 -0.006259
4.49679 2.88871 2.38285 -0.003640 -0.004283 0.000802
6.41072 2.87853 2.96467 -0.001734 0.000568 0.001121
6.39679 15.41105 4.80004 -0.002788 -0.001211 0.009353
4.44801 16.28254 2.48164 -0.013660 -0.025885 0.017812
4.61965 13.60573 2.20667 -0.009220 0.002897 0.007863
-----------------------------------------------------------------------------------
total drift: 0.001605 0.027976 -0.014273
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -208.0345798221 eV
energy without entropy= -208.0366007589 energy(sigma->0) = -208.03525347
d Force = 0.2299425E-03[ 0.145E-03, 0.315E-03] d Energy = 0.2517940E-03-0.219E-04
d Force = 0.2304666E+01[ 0.230E+01, 0.230E+01] d Ewald = 0.2304666E+01-0.496E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000252 1 .order -0.000230 -0.000315 -0.000145
(g-gl).g = 0.191E-02 g.g = 0.165E-02 gl.gl = 0.130E-02
g(Force) = 0.165E-02 g(Stress)= 0.000E+00 ortho =-0.147E-03
gamma = 1.46801
trial = 0.21941
opt step = 0.40781 (harmonic = 0.40781) maximal distance =0.00443652
next E = -208.034620 (d E = -0.00029)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 152( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1006289E-03 (-0.5467221E-02)
number of electron 143.9999855 magnetization
augmentation part -0.5731009 magnetization
free energy = -0.208034480405E+03 energy without entropy= -0.208036501564E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 152( 2) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.1858476E-03 (-0.2077321E-03)
number of electron 143.9999855 magnetization
augmentation part -0.5729933 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8331
0.8331
free energy = -0.208034666253E+03 energy without entropy= -0.208036687130E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 152( 3) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.8465824E-05 (-0.3353904E-05)
number of electron 143.9999855 magnetization
augmentation part -0.5729933 magnetization
free energy = -0.208034657787E+03 energy without entropy= -0.208036678674E+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 -88.6164 2 -88.6476 3 -88.6267 4 -88.6606 5 -88.4136
6 -88.3946 7 -88.5414 8 -88.5962 9 -88.5308 10 -89.0078
11 -88.6754 12 -89.0133 13 -88.6050 14 -88.6109 15 -88.6198
16 -88.6294 17 -89.1159 18 -89.1056 19 -88.4988 20 -88.5605
21 -89.0109 22 -88.6069 23 -89.0169 24 -76.0202 25 -76.0233
26 -75.8652 27 -75.8686 28 -75.8518 29 -75.8655 30 -76.9000
31 -32.9002 32 -39.1985 33 -39.1952 34 -39.1870 35 -39.2032
36 -40.1336 37 -40.5746 38 -40.0965
E-fermi : 0.5681 XC(G=0): -5.5967 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3792 2.00000
2 -20.5933 2.00000
3 -20.3222 2.00000
4 -20.2481 2.00000
5 -20.0649 2.00000
6 -20.0591 2.00000
7 -19.5649 2.00000
8 -11.2466 2.00000
9 -10.7786 2.00000
10 -10.2780 2.00000
11 -9.7055 2.00000
12 -9.3630 2.00000
13 -9.2281 2.00000
14 -9.1829 2.00000
15 -8.9684 2.00000
16 -8.8266 2.00000
17 -8.6995 2.00000
18 -8.4861 2.00000
19 -8.1611 2.00000
20 -8.0246 2.00000
21 -8.0146 2.00000
22 -7.8134 2.00000
23 -7.5115 2.00000
24 -7.1706 2.00000
25 -7.0210 2.00000
26 -6.7505 2.00000
27 -6.4840 2.00000
28 -6.2771 2.00000
29 -6.2435 2.00000
30 -5.8915 2.00000
31 -5.6530 2.00000
32 -5.6138 2.00000
33 -5.3284 2.00000
34 -5.2422 2.00000
35 -5.0718 2.00000
36 -4.6495 2.00000
37 -4.6276 2.00000
38 -4.4623 2.00000
39 -4.4177 2.00000
40 -4.0245 2.00000
41 -3.8943 2.00000
42 -3.8885 2.00000
43 -3.8577 2.00000
44 -3.7449 2.00000
45 -3.6230 2.00000
46 -3.5636 2.00000
47 -3.4806 2.00000
48 -3.4627 2.00000
49 -3.3715 2.00000
50 -3.1724 2.00000
51 -2.9605 2.00000
52 -2.9482 2.00000
53 -2.8523 2.00000
54 -2.6124 2.00000
55 -2.4488 2.00000
56 -2.4173 2.00000
57 -2.2014 2.00000
58 -2.0985 2.00000
59 -2.0433 2.00000
60 -1.8843 2.00000
61 -1.6447 2.00000
62 -1.5270 2.00000
63 -1.4450 2.00000
64 -1.4052 2.00000
65 -1.2034 2.00000
66 -1.1234 2.00000
67 -0.8305 2.00000
68 -0.5386 2.00000
69 -0.4476 2.00000
70 -0.2743 2.00000
71 0.0379 2.00115
72 0.4003 1.99872
73 1.4121 -0.00000
74 1.4892 -0.00000
75 1.6333 -0.00000
76 1.6635 -0.00000
77 1.8300 -0.00000
78 1.8768 -0.00000
79 2.0052 -0.00000
80 2.0916 -0.00000
81 2.2216 -0.00000
82 2.4486 -0.00000
83 2.6907 -0.00000
84 2.8591 -0.00000
85 3.0275 -0.00000
86 3.2347 -0.00000
87 3.3016 -0.00000
88 3.3711 -0.00000
89 3.3969 -0.00000
90 3.4509 -0.00000
91 3.6134 -0.00000
92 3.6775 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.3790 2.00000
2 -20.4392 2.00000
3 -20.4320 2.00000
4 -20.3221 2.00000
5 -20.2480 2.00000
6 -19.7077 2.00000
7 -19.7020 2.00000
8 -10.8783 2.00000
9 -10.6596 2.00000
10 -10.4871 2.00000
11 -10.0407 2.00000
12 -9.8869 2.00000
13 -9.4878 2.00000
14 -9.3374 2.00000
15 -9.0219 2.00000
16 -8.6372 2.00000
17 -8.4321 2.00000
18 -8.2547 2.00000
19 -8.2375 2.00000
20 -8.0427 2.00000
21 -7.7805 2.00000
22 -7.4026 2.00000
23 -7.3404 2.00000
24 -7.2068 2.00000
25 -7.0782 2.00000
26 -6.6896 2.00000
27 -6.3853 2.00000
28 -6.3811 2.00000
29 -6.3411 2.00000
30 -5.9994 2.00000
31 -5.7934 2.00000
32 -5.5033 2.00000
33 -5.2703 2.00000
34 -5.0549 2.00000
35 -4.7091 2.00000
36 -4.6047 2.00000
37 -4.2697 2.00000
38 -4.2641 2.00000
39 -4.1949 2.00000
40 -4.0766 2.00000
41 -4.0486 2.00000
42 -3.8624 2.00000
43 -3.7872 2.00000
44 -3.7483 2.00000
45 -3.6618 2.00000
46 -3.6350 2.00000
47 -3.5304 2.00000
48 -3.4607 2.00000
49 -3.2518 2.00000
50 -3.2322 2.00000
51 -2.9670 2.00000
52 -2.8370 2.00000
53 -2.7555 2.00000
54 -2.7141 2.00000
55 -2.5907 2.00000
56 -2.5636 2.00000
57 -2.3377 2.00000
58 -2.1989 2.00000
59 -2.0228 2.00000
60 -2.0167 2.00000
61 -1.9939 2.00000
62 -1.8884 2.00000
63 -1.7452 2.00000
64 -1.5560 2.00000
65 -1.3840 2.00000
66 -1.2166 2.00000
67 -1.1728 2.00000
68 -1.0978 2.00000
69 -1.0555 2.00000
70 -0.7034 2.00000
71 -0.4728 2.00000
72 -0.3730 2.00000
73 1.4298 -0.00000
74 1.5288 -0.00000
75 1.7083 -0.00000
76 1.8432 -0.00000
77 2.1315 -0.00000
78 2.2847 -0.00000
79 2.4191 -0.00000
80 2.8139 -0.00000
81 2.9555 -0.00000
82 3.0265 -0.00000
83 3.2588 -0.00000
84 3.3484 -0.00000
85 3.4831 -0.00000
86 3.5288 -0.00000
87 3.6833 -0.00000
88 3.6924 -0.00000
89 3.8525 -0.00000
90 3.8779 -0.00000
91 3.9704 -0.00000
92 4.2682 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.3788 2.00000
2 -20.5621 2.00000
3 -20.3090 2.00000
4 -20.2594 2.00000
5 -20.0630 2.00000
6 -20.0572 2.00000
7 -19.6078 2.00000
8 -10.7910 2.00000
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92 3.9820 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.3785 2.00000
2 -20.4153 2.00000
3 -20.4079 2.00000
4 -20.3087 2.00000
5 -20.2593 2.00000
6 -19.7353 2.00000
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57 -2.3100 2.00000
58 -2.1324 2.00000
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61 -1.7171 2.00000
62 -1.4845 2.00000
63 -1.4474 2.00000
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68 -0.8425 2.00000
69 -0.6011 2.00000
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71 -0.3588 2.00000
72 -0.0795 2.00005
73 1.7143 -0.00000
74 2.1070 -0.00000
75 2.4748 -0.00000
76 2.5445 -0.00000
77 2.5868 -0.00000
78 2.7507 -0.00000
79 2.7832 -0.00000
80 2.9207 -0.00000
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82 3.1290 -0.00000
83 3.3044 -0.00000
84 3.4793 -0.00000
85 3.5544 -0.00000
86 3.6336 -0.00000
87 3.8134 -0.00000
88 3.9301 -0.00000
89 4.0440 -0.00000
90 4.1215 -0.00000
91 4.1560 -0.00000
92 4.2810 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.049 26.580 0.001 0.001 -0.000 0.002 0.001 -0.000
26.580 37.093 0.001 0.001 -0.000 0.002 0.002 -0.001
0.001 0.001 4.274 -0.000 -0.000 7.969 -0.000 -0.000
0.001 0.001 -0.000 4.274 0.000 -0.000 7.969 0.000
-0.000 -0.000 -0.000 0.000 4.274 -0.000 0.000 7.969
0.002 0.002 7.969 -0.000 -0.000 14.869 -0.001 -0.000
0.001 0.002 -0.000 7.969 0.000 -0.001 14.869 0.000
-0.000 -0.001 -0.000 0.000 7.969 -0.000 0.000 14.868
total augmentation occupancy for first ion, spin component: 1
5.579 -2.090 0.007 0.047 0.007 -0.002 -0.014 -0.003
-2.090 0.897 -0.014 -0.042 -0.003 0.003 0.010 0.001
0.007 -0.014 2.981 0.004 -0.002 -0.669 0.001 0.001
0.047 -0.042 0.004 2.908 -0.003 0.001 -0.653 0.001
0.007 -0.003 -0.002 -0.003 2.916 0.001 0.001 -0.648
-0.002 0.003 -0.669 0.001 0.001 0.158 -0.001 -0.000
-0.014 0.010 0.001 -0.653 0.001 -0.001 0.154 -0.000
-0.003 0.001 0.001 0.001 -0.648 -0.000 -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 54.17790 54.17790 54.17790
Ewald 13308.78108-16051.68496 13284.17226 23.95891 84.46875 -74.74750
Hartree 14755.54789-13531.17441 14636.66606 -8.34619 29.64414 -7.19824
E(xc) -533.89224 -534.86472 -532.91589 0.14621 0.16674 -0.13131
Local -29865.71360 27748.88359-29698.34531 -11.31146 -98.48059 70.53976
n-local 696.24422 693.45687 686.95819 0.51364 0.31695 -4.47255
augment -87.26119 -83.32449 -86.28639 -0.33503 -0.75669 1.06474
Kinetic 1674.36743 1699.25263 1650.64842 -4.45714 -15.12919 14.79472
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.2514923 -5.2775966 -4.9247628 0.1689525 0.2301103 -0.1503817
in kB 3.4301809 -8.0404943 -7.5029470 0.2574016 0.3505763 -0.2291086
external PRESSURE = -4.0377535 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
-----------------------------------------------------------------------------------------------
0.247E+00 0.924E+02 0.329E+01 -.168E+00 -.927E+02 -.352E+01 -.786E-01 0.314E+00 0.216E+00 0.118E-03 0.115E-02 -.186E-03
-.578E+00 0.985E+01 0.233E-01 0.592E+00 -.980E+01 -.163E+00 -.172E-01 -.560E-01 0.133E+00 0.944E-04 0.401E-04 -.524E-04
0.649E+00 0.909E+02 -.367E+01 -.587E+00 -.913E+02 0.376E+01 -.485E-01 0.384E+00 -.891E-01 -.194E-04 0.131E-02 0.733E-03
0.732E+00 0.767E+01 0.204E+01 -.625E+00 -.773E+01 -.154E+01 -.909E-01 0.607E-01 -.494E+00 -.198E-03 -.466E-03 -.572E-03
0.210E+02 -.318E+03 0.350E+02 -.200E+02 0.320E+03 -.331E+02 -.958E+00 -.171E+01 -.196E+01 -.214E-03 -.892E-03 0.656E-03
-.138E+02 -.322E+03 -.404E+02 0.126E+02 0.324E+03 0.381E+02 0.115E+01 -.217E+01 0.231E+01 -.837E-03 -.100E-02 -.709E-03
-.244E+01 -.168E+03 -.928E+01 0.280E+01 0.168E+03 0.826E+01 -.383E+00 0.291E+00 0.102E+01 -.202E-02 -.377E-03 0.399E-03
-.390E+01 -.182E+03 0.140E+02 0.358E+01 0.182E+03 -.120E+02 0.317E+00 0.377E+00 -.206E+01 0.346E-03 -.106E-02 -.635E-03
-.214E+01 -.759E+02 -.110E+01 0.200E+01 0.766E+02 0.821E+00 0.156E+00 -.649E+00 0.287E+00 0.417E-04 -.816E-03 0.209E-03
0.278E+01 0.189E+03 0.502E+02 -.274E+01 -.187E+03 -.518E+02 -.281E-01 -.142E+01 0.167E+01 0.247E-03 0.326E-02 -.410E-03
0.346E+00 -.841E+02 -.262E+01 -.587E+00 0.837E+02 0.211E+01 0.226E+00 0.412E+00 0.502E+00 -.309E-03 -.862E-03 -.938E-04
0.285E+01 0.187E+03 -.504E+02 -.286E+01 -.186E+03 0.521E+02 0.513E-02 -.126E+01 -.174E+01 -.528E-03 0.353E-02 0.377E-03
0.278E+00 0.932E+02 0.272E+01 -.294E+00 -.935E+02 -.298E+01 0.732E-02 0.272E+00 0.259E+00 0.230E-03 0.150E-02 -.583E-03
0.792E+00 0.128E+02 -.114E+01 -.759E+00 -.126E+02 0.736E+00 -.265E-01 -.149E+00 0.404E+00 0.642E-03 -.717E-03 0.635E-03
-.218E+00 0.928E+02 -.303E+01 0.185E+00 -.931E+02 0.328E+01 0.246E-01 0.333E+00 -.242E+00 0.288E-03 0.122E-02 0.519E-03
-.806E+00 0.115E+02 0.549E+00 0.616E+00 -.113E+02 -.362E+00 0.199E+00 -.177E+00 -.185E+00 0.945E-03 -.195E-03 -.163E-03
-.370E+02 -.250E+03 0.127E+02 0.404E+02 0.248E+03 -.125E+02 -.347E+01 0.160E+01 -.196E+00 0.352E-02 -.360E-02 0.341E-03
0.129E+02 -.120E+03 0.502E+02 -.129E+02 0.119E+03 -.509E+02 0.175E-01 0.117E+01 0.687E+00 -.467E-03 -.477E-03 0.954E-03
-.162E+01 -.168E+03 0.673E+01 0.160E+01 0.168E+03 -.597E+01 0.495E-01 -.375E+00 -.785E+00 0.287E-02 -.950E-03 0.907E-03
0.270E+01 -.709E+02 -.987E+00 -.259E+01 0.714E+02 0.788E+00 -.903E-01 -.498E+00 0.196E+00 0.456E-03 -.112E-02 -.165E-03
0.230E+01 0.188E+03 0.501E+02 -.231E+01 -.187E+03 -.517E+02 0.122E-01 -.139E+01 0.160E+01 -.349E-03 0.426E-02 -.675E-03
0.392E-01 -.752E+02 -.185E+01 0.267E+00 0.751E+02 0.158E+01 -.314E+00 0.138E+00 0.267E+00 0.126E-02 -.141E-02 -.105E-03
0.242E+01 0.188E+03 -.500E+02 -.238E+01 -.187E+03 0.516E+02 -.377E-01 -.140E+01 -.165E+01 -.768E-04 0.302E-02 0.675E-04
-.406E+02 -.422E+03 0.348E+01 0.728E+02 0.439E+03 -.988E+01 -.322E+02 -.170E+02 0.639E+01 -.156E-01 0.769E-02 0.820E-02
0.151E+02 -.627E+03 0.997E+01 -.224E+02 0.647E+03 -.412E+02 0.727E+01 -.201E+02 0.312E+02 0.247E-01 -.139E-01 0.346E-01
-.258E+02 0.615E+03 0.505E+02 0.494E+02 -.636E+03 -.571E+02 -.236E+02 0.209E+02 0.668E+01 0.156E-02 0.137E-01 -.146E-02
-.257E+02 0.611E+03 -.504E+02 0.494E+02 -.631E+03 0.567E+02 -.237E+02 0.205E+02 -.639E+01 -.836E-02 0.195E-01 0.551E-02
-.260E+02 0.616E+03 0.510E+02 0.493E+02 -.637E+03 -.578E+02 -.234E+02 0.213E+02 0.683E+01 -.466E-02 0.199E-01 -.325E-02
-.259E+02 0.615E+03 -.505E+02 0.494E+02 -.636E+03 0.573E+02 -.235E+02 0.210E+02 -.677E+01 -.682E-02 0.137E-01 0.581E-02
-.189E+02 -.651E+03 0.764E+02 0.165E+02 0.663E+03 -.116E+03 0.252E+01 -.121E+02 0.397E+02 -.586E-01 0.192E-02 -.591E-01
0.712E+02 -.229E+03 -.338E+02 -.732E+02 0.226E+03 0.356E+02 0.201E+01 0.291E+01 -.182E+01 -.953E-03 0.197E-02 -.623E-02
0.413E+02 0.107E+03 -.313E+02 -.466E+02 -.107E+03 0.360E+02 0.527E+01 0.740E+00 -.471E+01 -.207E-03 0.105E-02 0.165E-03
0.414E+02 0.106E+03 0.309E+02 -.467E+02 -.107E+03 -.355E+02 0.528E+01 0.773E+00 0.468E+01 -.709E-03 0.137E-02 -.207E-04
0.411E+02 0.106E+03 -.316E+02 -.463E+02 -.107E+03 0.363E+02 0.525E+01 0.660E+00 -.474E+01 -.107E-02 0.140E-02 0.438E-03
0.413E+02 0.107E+03 0.315E+02 -.466E+02 -.107E+03 -.362E+02 0.527E+01 0.736E+00 0.473E+01 0.897E-04 0.115E-02 0.738E-03
0.221E+02 -.107E+03 -.787E+02 -.244E+02 0.108E+03 0.865E+02 0.230E+01 -.817E+00 -.780E+01 0.823E-03 -.862E-03 0.425E-02
-.594E+02 -.128E+03 -.477E+02 0.655E+02 0.131E+03 0.527E+02 -.608E+01 -.242E+01 -.500E+01 -.209E-02 0.101E-02 -.243E-02
0.560E+02 -.772E+02 -.508E+02 -.619E+02 0.788E+02 0.559E+02 0.593E+01 -.163E+01 -.509E+01 0.147E-02 -.825E-03 -.156E-02
-----------------------------------------------------------------------------------------------
0.947E+02 -.296E+02 -.580E+02 0.000E+00 -.341E-12 0.355E-13 -.946E+02 0.296E+02 0.580E+02 -.645E-01 0.740E-01 -.128E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.31205 6.25255 1.96978 -0.000001 -0.004519 -0.008834
1.30857 8.20339 0.63983 -0.003171 -0.005201 -0.006252
3.21978 6.26952 3.37102 0.012823 -0.006656 0.008661
3.22477 8.23029 4.69541 0.016475 -0.000024 0.002734
1.25325 14.19621 1.55616 0.000537 -0.010106 -0.015980
2.29903 14.26597 4.08991 -0.001157 -0.000183 0.009752
1.30593 11.99783 0.68765 -0.022549 -0.011185 0.000671
3.18082 12.13712 4.71940 -0.003006 -0.009317 -0.007009
1.29712 10.09877 2.04143 0.017808 0.010735 0.009370
1.34028 4.26316 0.65618 0.009906 -0.000451 -0.013141
3.23737 10.18698 3.35415 -0.014345 0.007302 -0.005155
3.25632 4.27815 4.69473 -0.005431 0.012817 0.007017
5.13966 6.24161 1.98710 -0.008267 0.004107 -0.003957
5.12703 8.17896 0.64887 0.007635 0.000280 -0.001885
7.06253 6.24819 3.36743 -0.007822 0.005818 0.007875
7.04074 8.18888 4.71065 0.009407 0.007794 0.002124
0.01445 14.04421 3.52736 -0.001991 -0.033728 0.010883
5.16673 12.08975 0.58471 -0.018933 0.029334 0.024835
7.09667 12.05745 4.66633 0.035450 0.018140 -0.021888
5.12934 10.13953 1.94992 0.014260 -0.001745 -0.002776
5.17359 4.26401 0.65657 -0.000713 0.006741 -0.004279
7.02396 10.11059 3.34819 -0.007065 0.004654 0.000337
7.08958 4.26235 4.69015 0.001194 0.004079 0.007686
5.35990 13.42875 1.59238 -0.029610 -0.020248 -0.002546
6.65721 15.33837 3.86135 -0.007767 0.021994 -0.038645
1.42200 2.95484 1.72696 -0.016270 -0.000239 0.015867
3.34080 2.97792 3.61497 -0.009399 -0.003761 -0.004888
5.25165 2.95078 1.72173 0.006915 0.004143 -0.010400
7.16695 2.95128 3.62225 -0.002893 0.000477 -0.008347
3.74091 16.00582 1.86833 0.008131 0.001668 0.004340
2.81254 15.17566 2.38427 0.019544 0.005352 0.015821
0.66432 2.88083 2.38323 0.005628 -0.003246 -0.006357
2.58058 2.89894 2.96232 -0.002184 -0.000528 -0.005622
4.49714 2.88816 2.38243 -0.010375 -0.005253 0.007099
6.41094 2.87816 2.96448 -0.000565 0.001244 0.002876
6.39669 15.41275 4.79849 -0.006783 -0.001578 0.026160
4.44936 16.28131 2.48369 -0.009296 -0.023456 0.023038
4.61811 13.60645 2.20579 0.023880 -0.005257 -0.019184
-----------------------------------------------------------------------------------
total drift: 0.007414 0.025206 -0.014555
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -208.0346577871 eV
energy without entropy= -208.0366786735 energy(sigma->0) = -208.03533142
d Force = 0.8275734E-04[ 0.407E-04, 0.125E-03] d Energy = 0.7796494E-04 0.479E-05
d Force = 0.1978944E+01[ 0.198E+01, 0.198E+01] d Ewald = 0.1978944E+01-0.295E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 153( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.3560866E-04 (-0.1214872E-02)
number of electron 143.9999856 magnetization
augmentation part -0.5731168 magnetization
free energy = -0.208034630644E+03 energy without entropy= -0.208036651654E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 153( 2) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.2541881E-04 (-0.3504396E-04)
number of electron 143.9999855 magnetization
augmentation part -0.5732362 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0852
1.0852
free energy = -0.208034656063E+03 energy without entropy= -0.208036676910E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 153( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2276331E-05 (-0.3081377E-05)
number of electron 143.9999855 magnetization
augmentation part -0.5732362 magnetization
free energy = -0.208034658339E+03 energy without entropy= -0.208036679187E+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 -88.6166 2 -88.6479 3 -88.6270 4 -88.6609 5 -88.4147
6 -88.3949 7 -88.5420 8 -88.5963 9 -88.5310 10 -89.0080
11 -88.6756 12 -89.0136 13 -88.6052 14 -88.6110 15 -88.6201
16 -88.6297 17 -89.1168 18 -89.1054 19 -88.4991 20 -88.5606
21 -89.0111 22 -88.6071 23 -89.0171 24 -76.0198 25 -76.0239
26 -75.8649 27 -75.8683 28 -75.8518 29 -75.8648 30 -76.8990
31 -32.9004 32 -39.1992 33 -39.1948 34 -39.1886 35 -39.2022
36 -40.1377 37 -40.5708 38 -40.0909
E-fermi : 0.5680 XC(G=0): -5.5960 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3768 2.00000
2 -20.5932 2.00000
3 -20.3218 2.00000
4 -20.2475 2.00000
5 -20.0643 2.00000
6 -20.0594 2.00000
7 -19.5647 2.00000
8 -11.2466 2.00000
9 -10.7789 2.00000
10 -10.2780 2.00000
11 -9.7049 2.00000
12 -9.3621 2.00000
13 -9.2281 2.00000
14 -9.1827 2.00000
15 -8.9679 2.00000
16 -8.8263 2.00000
17 -8.6997 2.00000
18 -8.4866 2.00000
19 -8.1607 2.00000
20 -8.0249 2.00000
21 -8.0144 2.00000
22 -7.8134 2.00000
23 -7.5112 2.00000
24 -7.1705 2.00000
25 -7.0210 2.00000
26 -6.7505 2.00000
27 -6.4839 2.00000
28 -6.2769 2.00000
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soft charge-density along one line, 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 54.17790 54.17790 54.17790
Ewald 13308.04787-16050.80254 13283.06446 23.83782 84.63823 -74.65109
Hartree 14754.72887-13530.27162 14635.67037 -8.38031 29.70867 -7.13548
E(xc) -533.88860 -534.86158 -532.91284 0.14582 0.16674 -0.13098
Local -29864.13915 27747.09424-29696.25555 -11.18131 -98.70054 70.39660
n-local 696.24099 693.44972 686.95348 0.51218 0.32233 -4.47975
augment -87.26477 -83.32535 -86.28594 -0.33391 -0.75771 1.06417
Kinetic 1674.33348 1699.23710 1650.65864 -4.42967 -15.14726 14.78567
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.2365824 -5.3021300 -4.9294686 0.1706155 0.2304563 -0.1508492
in kB 3.4074655 -8.0778714 -7.5101164 0.2599351 0.3511035 -0.2298209
external PRESSURE = -4.0601741 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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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.31204 6.25256 1.96981 -0.000065 -0.004348 -0.008874
1.30838 8.20340 0.63987 -0.003178 -0.005447 -0.007228
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2.29876 14.26597 4.09052 -0.001812 0.003539 0.010120
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1.29697 10.09885 2.04135 0.017988 0.009811 0.012031
1.34034 4.26320 0.65623 0.010049 -0.003057 -0.013302
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7.04052 8.18887 4.71057 0.011010 0.008916 0.002221
0.01445 14.04454 3.52680 -0.003502 -0.034727 0.012602
5.16691 12.08980 0.58458 -0.023877 0.027965 0.025467
7.09644 12.05779 4.66619 0.040990 0.018516 -0.022032
5.12912 10.13959 1.94996 0.016213 -0.001640 -0.003037
5.17358 4.26388 0.65654 0.000125 0.005796 -0.003691
7.02381 10.11086 3.34833 -0.008000 0.002917 -0.001670
7.08967 4.26227 4.69013 0.000447 0.003008 0.006324
5.36005 13.42863 1.59235 -0.051262 -0.014558 0.015022
6.65688 15.33860 3.86083 0.000468 0.019347 -0.048211
1.42201 2.95471 1.72694 -0.011797 0.002556 0.011230
3.34093 2.97767 3.61489 -0.010908 -0.001346 -0.003172
5.25175 2.95055 1.72172 0.011809 0.007414 -0.017090
7.16706 2.95114 3.62219 -0.003909 0.003356 -0.006439
3.74157 16.00561 1.86923 -0.004890 -0.005834 0.003608
2.81267 15.17563 2.38507 0.028336 0.012276 0.011241
0.66447 2.88068 2.38317 0.001874 -0.003587 -0.003432
2.58066 2.89880 2.96227 -0.001990 -0.000908 -0.005875
4.49731 2.88789 2.38223 -0.015208 -0.005888 0.011434
6.41105 2.87798 2.96439 -0.000089 0.001501 0.003423
6.39665 15.41358 4.79774 -0.009592 -0.001266 0.039010
4.45002 16.28072 2.48468 -0.007129 -0.022834 0.024956
4.61737 13.60680 2.20537 0.043751 -0.010094 -0.035726
-----------------------------------------------------------------------------------
total drift: 0.004596 0.026251 -0.012821
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -208.0346583394 eV
energy without entropy= -208.0366791865 energy(sigma->0) = -208.03533196
d Force =-0.8683980E-06[-0.215E-04, 0.197E-04] d Energy = 0.5523088E-06-0.142E-05
d Force = 0.9585778E+00[ 0.959E+00, 0.959E+00] d Ewald = 0.9585780E+00-0.188E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 154( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.4229321E-04 (-0.7221602E-02)
number of electron 143.9999856 magnetization
augmentation part -0.5732846 magnetization
free energy = -0.208034698356E+03 energy without entropy= -0.208036719667E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 154( 2) ---------------------------------------
eigenvalue-minimisations : 836
total energy-change (2. order) :-0.2213612E-03 (-0.2447282E-03)
number of electron 143.9999856 magnetization
augmentation part -0.5732266 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9111
0.9111
free energy = -0.208034919717E+03 energy without entropy= -0.208036940787E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 154( 3) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.6750812E-05 (-0.4896614E-05)
number of electron 143.9999856 magnetization
augmentation part -0.5732266 magnetization
free energy = -0.208034912967E+03 energy without entropy= -0.208036934101E+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 -88.6166 2 -88.6479 3 -88.6272 4 -88.6610 5 -88.4158
6 -88.3959 7 -88.5420 8 -88.5958 9 -88.5310 10 -89.0085
11 -88.6755 12 -89.0141 13 -88.6052 14 -88.6110 15 -88.6200
16 -88.6298 17 -89.1175 18 -89.1050 19 -88.4993 20 -88.5602
21 -89.0109 22 -88.6070 23 -89.0170 24 -76.0228 25 -76.0218
26 -75.8639 27 -75.8674 28 -75.8504 29 -75.8629 30 -76.9007
31 -32.9012 32 -39.2042 33 -39.1946 34 -39.1858 35 -39.2018
36 -40.1275 37 -40.5734 38 -40.0967
E-fermi : 0.5683 XC(G=0): -5.5952 alpha+bet : -6.0334
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3792 2.00000
2 -20.5920 2.00000
3 -20.3213 2.00000
4 -20.2469 2.00000
5 -20.0626 2.00000
6 -20.0586 2.00000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.3789 2.00000
2 -20.4385 2.00000
3 -20.4301 2.00000
4 -20.3212 2.00000
5 -20.2468 2.00000
6 -19.7063 2.00000
7 -19.7004 2.00000
8 -10.8785 2.00000
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10 -10.4868 2.00000
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12 -9.8865 2.00000
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14 -9.3372 2.00000
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16 -8.6378 2.00000
17 -8.4308 2.00000
18 -8.2546 2.00000
19 -8.2355 2.00000
20 -8.0419 2.00000
21 -7.7803 2.00000
22 -7.4026 2.00000
23 -7.3395 2.00000
24 -7.2059 2.00000
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29 -6.3407 2.00000
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31 -5.7931 2.00000
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35 -4.7094 2.00000
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70 -0.7031 2.00000
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k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
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3 -20.3082 2.00000
4 -20.2582 2.00000
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6 -20.0567 2.00000
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25 -7.0902 2.00000
26 -6.9302 2.00000
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63 -1.1922 2.00000
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k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.3784 2.00000
2 -20.4146 2.00000
3 -20.4060 2.00000
4 -20.3079 2.00000
5 -20.2580 2.00000
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92 4.2809 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.049 26.580 0.001 0.001 -0.000 0.002 0.001 -0.000
26.580 37.093 0.001 0.001 -0.000 0.002 0.002 -0.001
0.001 0.001 4.274 -0.000 -0.000 7.969 -0.000 -0.000
0.001 0.001 -0.000 4.274 0.000 -0.000 7.969 0.000
-0.000 -0.000 -0.000 0.000 4.274 -0.000 0.000 7.969
0.002 0.002 7.969 -0.000 -0.000 14.869 -0.001 -0.000
0.001 0.002 -0.000 7.969 0.000 -0.001 14.869 0.000
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total augmentation occupancy for first ion, spin component: 1
5.578 -2.090 0.007 0.046 0.007 -0.002 -0.014 -0.003
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0.007 -0.003 -0.002 -0.003 2.916 0.001 0.001 -0.648
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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 54.17790 54.17790 54.17790
Ewald 13306.62346-16048.98772 13280.89695 23.58736 84.88074 -74.23739
Hartree 14753.09339-13528.38914 14633.61860 -8.47501 29.83690 -6.92043
E(xc) -533.88099 -534.85587 -532.90670 0.14437 0.16719 -0.13100
Local -29861.02291 27743.40169-29692.06129 -10.88700 -99.05496 69.80528
n-local 696.21163 693.45018 686.93077 0.51356 0.32539 -4.45845
augment -87.26705 -83.32468 -86.28306 -0.33057 -0.75867 1.06052
Kinetic 1674.28989 1699.20340 1650.65298 -4.36609 -15.16243 14.73383
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.2253141 -5.3242434 -4.9738381 0.1866004 0.2341466 -0.1476418
in kB 3.3902981 -8.1115615 -7.5777140 0.2842884 0.3567257 -0.2249344
external PRESSURE = -4.0996591 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
-----------------------------------------------------------------------------------------------
0.246E+00 0.924E+02 0.328E+01 -.169E+00 -.927E+02 -.350E+01 -.778E-01 0.313E+00 0.219E+00 0.145E-03 0.180E-02 0.321E-03
-.566E+00 0.986E+01 0.183E-01 0.580E+00 -.981E+01 -.160E+00 -.154E-01 -.529E-01 0.134E+00 0.260E-03 0.653E-03 0.194E-03
0.664E+00 0.909E+02 -.368E+01 -.599E+00 -.913E+02 0.377E+01 -.551E-01 0.386E+00 -.845E-01 -.563E-03 0.205E-02 0.408E-03
0.756E+00 0.770E+01 0.206E+01 -.646E+00 -.776E+01 -.156E+01 -.974E-01 0.597E-01 -.502E+00 -.275E-03 0.231E-03 -.646E-03
0.210E+02 -.318E+03 0.350E+02 -.200E+02 0.320E+03 -.331E+02 -.959E+00 -.171E+01 -.196E+01 0.210E-03 -.877E-03 0.173E-02
-.137E+02 -.322E+03 -.404E+02 0.126E+02 0.324E+03 0.381E+02 0.114E+01 -.215E+01 0.232E+01 0.590E-04 -.122E-02 -.140E-02
-.237E+01 -.168E+03 -.929E+01 0.274E+01 0.168E+03 0.827E+01 -.393E+00 0.300E+00 0.102E+01 -.156E-02 -.440E-03 0.579E-03
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-.211E+01 -.758E+02 -.110E+01 0.198E+01 0.765E+02 0.830E+00 0.148E+00 -.659E+00 0.289E+00 -.360E-03 -.967E-03 -.994E-04
0.274E+01 0.189E+03 0.501E+02 -.271E+01 -.187E+03 -.518E+02 -.283E-01 -.144E+01 0.168E+01 0.426E-03 0.337E-02 -.289E-03
0.339E+00 -.841E+02 -.262E+01 -.582E+00 0.837E+02 0.211E+01 0.232E+00 0.406E+00 0.499E+00 0.584E-03 -.776E-03 0.227E-04
0.286E+01 0.187E+03 -.503E+02 -.286E+01 -.186E+03 0.521E+02 0.403E-02 -.127E+01 -.175E+01 -.221E-03 0.303E-02 0.693E-04
0.269E+00 0.932E+02 0.274E+01 -.286E+00 -.935E+02 -.300E+01 0.102E-01 0.273E+00 0.252E+00 0.448E-03 0.196E-02 -.484E-03
0.778E+00 0.128E+02 -.117E+01 -.745E+00 -.126E+02 0.762E+00 -.235E-01 -.156E+00 0.413E+00 0.536E-03 0.234E-04 0.569E-03
-.222E+00 0.928E+02 -.303E+01 0.188E+00 -.931E+02 0.328E+01 0.274E-01 0.331E+00 -.241E+00 0.526E-03 0.183E-02 0.211E-03
-.819E+00 0.115E+02 0.569E+00 0.628E+00 -.113E+02 -.379E+00 0.203E+00 -.174E+00 -.188E+00 0.743E-03 0.389E-03 -.385E-03
-.369E+02 -.250E+03 0.127E+02 0.404E+02 0.248E+03 -.125E+02 -.350E+01 0.162E+01 -.200E+00 0.161E-02 -.170E-02 0.536E-03
0.129E+02 -.120E+03 0.504E+02 -.129E+02 0.119E+03 -.510E+02 0.995E-02 0.115E+01 0.665E+00 0.535E-03 -.214E-02 -.134E-02
-.164E+01 -.168E+03 0.670E+01 0.162E+01 0.168E+03 -.594E+01 0.555E-01 -.378E+00 -.774E+00 0.722E-03 -.157E-02 0.137E-02
0.270E+01 -.709E+02 -.983E+00 -.259E+01 0.714E+02 0.784E+00 -.933E-01 -.497E+00 0.194E+00 0.331E-03 -.492E-03 -.131E-03
0.232E+01 0.188E+03 0.501E+02 -.233E+01 -.187E+03 -.517E+02 0.130E-01 -.139E+01 0.160E+01 -.600E-03 0.391E-02 -.175E-03
0.213E-01 -.752E+02 -.186E+01 0.283E+00 0.751E+02 0.159E+01 -.309E+00 0.132E+00 0.264E+00 0.806E-03 -.967E-03 0.143E-03
0.242E+01 0.188E+03 -.499E+02 -.238E+01 -.187E+03 0.516E+02 -.387E-01 -.140E+01 -.166E+01 -.818E-04 0.340E-02 0.219E-03
-.407E+02 -.422E+03 0.339E+01 0.729E+02 0.439E+03 -.966E+01 -.322E+02 -.170E+02 0.628E+01 0.125E-01 0.141E-01 -.380E-02
0.150E+02 -.627E+03 0.987E+01 -.223E+02 0.647E+03 -.411E+02 0.730E+01 -.200E+02 0.312E+02 0.205E-01 -.233E-01 0.595E-01
-.259E+02 0.615E+03 0.506E+02 0.495E+02 -.636E+03 -.573E+02 -.236E+02 0.209E+02 0.671E+01 0.868E-02 0.143E-01 -.906E-02
-.257E+02 0.611E+03 -.504E+02 0.494E+02 -.631E+03 0.568E+02 -.237E+02 0.205E+02 -.639E+01 -.285E-02 0.221E-01 0.816E-02
-.260E+02 0.616E+03 0.510E+02 0.494E+02 -.637E+03 -.578E+02 -.234E+02 0.213E+02 0.683E+01 -.132E-01 0.156E-01 0.701E-02
-.259E+02 0.615E+03 -.506E+02 0.494E+02 -.636E+03 0.573E+02 -.235E+02 0.209E+02 -.677E+01 -.533E-02 0.134E-01 0.997E-02
-.188E+02 -.651E+03 0.764E+02 0.164E+02 0.663E+03 -.116E+03 0.249E+01 -.121E+02 0.397E+02 -.529E-01 0.585E-02 -.634E-01
0.713E+02 -.229E+03 -.338E+02 -.733E+02 0.226E+03 0.356E+02 0.202E+01 0.292E+01 -.183E+01 -.206E-02 0.108E-03 -.547E-02
0.414E+02 0.107E+03 -.314E+02 -.466E+02 -.107E+03 0.361E+02 0.528E+01 0.743E+00 -.472E+01 -.371E-03 0.100E-02 0.315E-03
0.414E+02 0.106E+03 0.309E+02 -.467E+02 -.107E+03 -.355E+02 0.528E+01 0.771E+00 0.468E+01 -.288E-03 0.145E-02 0.464E-04
0.411E+02 0.106E+03 -.316E+02 -.463E+02 -.107E+03 0.363E+02 0.525E+01 0.662E+00 -.474E+01 -.158E-04 0.136E-02 -.346E-03
0.413E+02 0.107E+03 0.315E+02 -.466E+02 -.107E+03 -.362E+02 0.527E+01 0.737E+00 0.473E+01 -.526E-03 0.106E-02 0.460E-03
0.220E+02 -.108E+03 -.787E+02 -.243E+02 0.108E+03 0.865E+02 0.229E+01 -.829E+00 -.779E+01 0.147E-02 -.177E-02 0.133E-02
-.594E+02 -.128E+03 -.477E+02 0.655E+02 0.131E+03 0.528E+02 -.609E+01 -.240E+01 -.501E+01 -.143E-02 0.111E-02 -.219E-02
0.560E+02 -.773E+02 -.506E+02 -.619E+02 0.789E+02 0.557E+02 0.593E+01 -.164E+01 -.507E+01 -.110E-02 0.349E-03 0.105E-02
-----------------------------------------------------------------------------------------------
0.948E+02 -.297E+02 -.579E+02 -.568E-13 -.327E-12 0.426E-13 -.947E+02 0.296E+02 0.579E+02 -.317E-01 0.778E-01 0.432E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.31200 6.25251 1.96973 -0.000299 -0.003695 -0.006569
1.30794 8.20335 0.63986 -0.001063 -0.005154 -0.007222
3.21990 6.26918 3.37103 0.009176 -0.004778 0.009202
3.22450 8.23011 4.69560 0.012094 -0.000609 -0.000972
1.25497 14.19700 1.55509 0.001210 -0.010061 -0.013460
2.29817 14.26601 4.09193 -0.005215 0.006474 0.010464
1.30575 11.99775 0.68783 -0.025163 -0.005967 -0.003479
3.18017 12.13722 4.71945 0.005677 -0.011871 -0.003303
1.29691 10.09915 2.04132 0.011908 0.004384 0.013987
1.34059 4.26325 0.65616 0.006854 -0.008962 -0.007554
3.23680 10.18715 3.35447 -0.011035 0.005409 -0.009437
3.25639 4.27762 4.69455 -0.003484 0.009263 0.003279
5.13931 6.24138 1.98699 -0.006211 0.004988 -0.006719
5.12663 8.17930 0.64866 0.009554 -0.004755 0.003673
7.06220 6.24823 3.36729 -0.006084 0.003144 0.007483
7.04019 8.18896 4.71044 0.012026 0.010722 0.001689
0.01438 14.04477 3.52580 -0.009357 -0.021780 0.013087
5.16697 12.09029 0.58465 -0.026625 0.013479 0.013244
7.09649 12.05878 4.66560 0.036593 0.013365 -0.014397
5.12887 10.13971 1.94999 0.013139 0.001668 -0.004351
5.17358 4.26367 0.65644 0.001624 0.004504 -0.002758
7.02340 10.11149 3.34859 -0.004222 0.000416 -0.006573
7.08985 4.26215 4.69017 -0.001429 -0.000141 0.000792
5.35968 13.42819 1.59249 -0.042602 -0.004462 0.016512
6.65618 15.33934 3.85910 0.000411 0.011798 -0.023774
1.42186 2.95447 1.72704 0.003586 0.009732 -0.005941
3.34105 2.97711 3.61468 -0.009918 0.003811 0.000851
5.25211 2.95015 1.72147 0.006123 0.008107 -0.014716
7.16723 2.95088 3.62197 -0.003108 0.008664 0.001242
3.74288 16.00509 1.87118 -0.001863 -0.007044 0.008491
2.81332 15.17570 2.38692 0.025998 0.010575 0.008124
0.66481 2.88030 2.38299 -0.011916 -0.003701 0.006624
2.58078 2.89849 2.96210 -0.003632 -0.001253 -0.007128
4.49746 2.88724 2.38196 -0.011108 -0.005217 0.008146
6.41127 2.87762 2.96425 -0.001878 0.002238 0.002122
6.39642 15.41531 4.79668 -0.001836 -0.004980 0.014805
4.45132 16.27916 2.48711 -0.005571 -0.020359 0.023942
4.61637 13.60741 2.20400 0.037646 -0.007954 -0.029407
-----------------------------------------------------------------------------------
total drift: 0.009847 0.025728 -0.003693
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -208.0349129666 eV
energy without entropy= -208.0369341010 energy(sigma->0) = -208.03558668
d Force = 0.2446636E-03[ 0.203E-03, 0.286E-03] d Energy = 0.2546273E-03-0.996E-05
d Force = 0.1777101E+01[ 0.178E+01, 0.178E+01] d Ewald = 0.1777101E+01-0.741E-07
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