vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.01.31 21:06:33
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
NFREE = 15
IBRION = 1
NSW = 100
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.41 0.75 0.77 0.32 0.73
NPAR = 3
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Sn_d 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= 2 read in
real space projection operators read in
non local Contribution for L= 2 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= 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 = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] 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)
2 7 10.129 5.880 0.15E-03 0.14E-04 0.57E-07
2 7 10.129 7.804 0.33E-03 0.17E-03 0.10E-06
0 8 10.129 20.557 0.11E-03 0.15E-03 0.82E-07
0 8 10.129 9.400 0.14E-03 0.19E-03 0.10E-06
1 8 10.129 94.178 0.28E-03 0.18E-03 0.13E-06
1 8 10.129 56.401 0.27E-03 0.17E-03 0.13E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
PAW_PBE Sn_d 06Sep2000 :
energy of atom 1 EATOM=-1893.1092
kinetic energy error for atom= 0.0047 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 2 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 5 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: No title
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 0.532 0.518 0.524- 4 2.05 3 2.06 7 2.19
2 0.574 0.732 0.404- 21 0.92 5 1.32 6 1.40
3 0.399 0.483 0.532- 11 1.45 10 1.45 1 2.06
4 0.583 0.405 0.464- 12 1.44 13 1.45 1 2.05
5 0.654 0.766 0.417- 15 1.03 16 1.06 14 1.06 2 1.32
6 0.557 0.726 0.312- 18 1.02 19 1.03 17 1.08 2 1.40
7 0.598 0.560 0.647- 28 1.10 8 1.52 9 1.52 1 2.19
8 0.694 0.591 0.633- 23 1.09 22 1.10 24 1.10 7 1.52
9 0.591 0.488 0.718- 27 1.10 26 1.10 25 1.10 7 1.52
10 0.376 0.395 0.565- 29 1.10 31 1.11 30 1.11 3 1.45
11 0.336 0.551 0.560- 33 1.10 32 1.11 34 1.11 3 1.45
12 0.678 0.387 0.467- 35 1.10 36 1.10 37 1.10 4 1.44
13 0.541 0.371 0.384- 39 1.10 40 1.10 38 1.11 4 1.45
14 0.664 0.769 0.487- 5 1.06
15 0.705 0.730 0.388- 5 1.03
16 0.659 0.829 0.387- 5 1.06
17 0.559 0.789 0.278- 6 1.08
18 0.495 0.698 0.304- 6 1.02
19 0.603 0.687 0.278- 6 1.03
20 0.422 0.657 0.394- 41 0.96
21 0.516 0.727 0.421- 2 0.92 41 1.15
22 0.738 0.536 0.612- 8 1.10
23 0.699 0.643 0.582- 8 1.09
24 0.720 0.618 0.695- 8 1.10
25 0.618 0.512 0.781- 9 1.10
26 0.628 0.427 0.699- 9 1.10
27 0.521 0.468 0.730- 9 1.10
28 0.557 0.617 0.666- 7 1.10
29 0.426 0.346 0.545- 10 1.10
30 0.369 0.393 0.639- 10 1.11
31 0.311 0.374 0.537- 10 1.11
32 0.269 0.535 0.534- 11 1.11
33 0.355 0.617 0.535- 11 1.10
34 0.329 0.555 0.634- 11 1.11
35 0.707 0.411 0.529- 12 1.10
36 0.689 0.314 0.464- 12 1.10
37 0.715 0.417 0.411- 12 1.10
38 0.570 0.398 0.322- 13 1.11
39 0.470 0.386 0.384- 13 1.10
40 0.548 0.298 0.381- 13 1.10
41 0.463 0.675 0.440- 20 0.96 21 1.15
LATTYP: Found a simple cubic cell.
ALAT = 15.0000000000
Lattice vectors:
A1 = ( 15.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 15.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3375.0000
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.531584690 0.517527030 0.523679020
0.574064550 0.731890790 0.403793070
0.398991030 0.483242190 0.532066650
0.583283940 0.405494270 0.464450170
0.654277480 0.765885450 0.417303050
0.557470330 0.725524630 0.311954350
0.598487860 0.559780640 0.646666840
0.693966390 0.590846480 0.632601300
0.590630280 0.487793250 0.717699670
0.375771840 0.395384290 0.565205890
0.335727360 0.550719430 0.560365990
0.677586430 0.387077890 0.466818090
0.541008510 0.370977060 0.384427980
0.664420720 0.768693100 0.487408790
0.704550850 0.730021900 0.387913050
0.659374710 0.829493630 0.386942570
0.559131130 0.788705160 0.277920980
0.495483310 0.698311260 0.304136500
0.602805070 0.686617120 0.277714000
0.422121790 0.657083030 0.394073840
0.515805680 0.726873970 0.421409890
0.738229880 0.536069450 0.612374190
0.699240240 0.643110970 0.582206290
0.720472060 0.617945300 0.695312470
0.618256520 0.511877710 0.781202030
0.627851910 0.427378710 0.699264620
0.521340170 0.468375150 0.730281570
0.557259850 0.617264430 0.666417970
0.426091560 0.346147120 0.545233540
0.369168270 0.392541040 0.638849830
0.310833210 0.374121470 0.537370900
0.268641460 0.535186300 0.533773050
0.354744190 0.616696430 0.534979430
0.328762040 0.555374200 0.633848840
0.707429780 0.411467690 0.529075180
0.689024090 0.314494200 0.463716330
0.714806810 0.416735750 0.410711480
0.570175470 0.397706740 0.322148990
0.469672820 0.386480550 0.384405580
0.547896600 0.297705120 0.381452080
0.462831910 0.674948730 0.439800000
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
39 39
40 40
41 41
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.066666667 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.066666667 0.066666667 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 72
number of dos NEDOS = 301 number of ions NIONS = 41
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 512000
max r-space proj IRMAX = 2896 max aug-charges IRDMAX= 6973
dimension x,y,z NGX = 80 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 160 NGYF= 160 NGZF= 160
support grid NGXF= 160 NGYF= 160 NGZF= 160
ions per type = 1 3 9 27 1
NGX,Y,Z is equivalent to a cutoff of 8.87, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.73, 17.73, 17.73 a.u.
SYSTEM = No title
POSCAR = No title
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. 24.46 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 100 number of steps for IOM
NBLOCK = 1; KBLOCK = 100 inner block; outer block
IBRION = 1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 15 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= -0.514E-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 = 118.71 14.00 12.01 1.00 16.00
Ionic Valenz
ZVAL = 14.00 5.00 4.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.41 0.75 0.77 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 98.0000 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 = 0.35E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 82.32 555.50
Fermi-wavevector in a.u.,A,eV,Ry = 0.503183 0.950877 3.444896 0.253193
Thomas-Fermi vector in A = 1.512574
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
--------------------------------------------------------------------------------------------------------
quasi-Newton-method for 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 23
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 : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.53158469 0.51752703 0.52367902
0.57406455 0.73189079 0.40379307
0.39899103 0.48324219 0.53206665
0.58328394 0.40549427 0.46445017
0.65427748 0.76588545 0.41730305
0.55747033 0.72552463 0.31195435
0.59848786 0.55978064 0.64666684
0.69396639 0.59084648 0.63260130
0.59063028 0.48779325 0.71769967
0.37577184 0.39538429 0.56520589
0.33572736 0.55071943 0.56036599
0.67758643 0.38707789 0.46681809
0.54100851 0.37097706 0.38442798
0.66442072 0.76869310 0.48740879
0.70455085 0.73002190 0.38791305
0.65937471 0.82949363 0.38694257
0.55913113 0.78870516 0.27792098
0.49548331 0.69831126 0.30413650
0.60280507 0.68661712 0.27771400
0.42212179 0.65708303 0.39407384
0.51580568 0.72687397 0.42140989
0.73822988 0.53606945 0.61237419
0.69924024 0.64311097 0.58220629
0.72047206 0.61794530 0.69531247
0.61825652 0.51187771 0.78120203
0.62785191 0.42737871 0.69926462
0.52134017 0.46837515 0.73028157
0.55725985 0.61726443 0.66641797
0.42609156 0.34614712 0.54523354
0.36916827 0.39254104 0.63884983
0.31083321 0.37412147 0.53737090
0.26864146 0.53518630 0.53377305
0.35474419 0.61669643 0.53497943
0.32876204 0.55537420 0.63384884
0.70742978 0.41146769 0.52907518
0.68902409 0.31449420 0.46371633
0.71480681 0.41673575 0.41071148
0.57017547 0.39770674 0.32214899
0.46967282 0.38648055 0.38440558
0.54789660 0.29770512 0.38145208
0.46283191 0.67494873 0.43980000
position of ions in cartesian coordinates (Angst):
7.97377035 7.76290545 7.85518530
8.61096825 10.97836185 6.05689605
5.98486545 7.24863285 7.98099975
8.74925910 6.08241405 6.96675255
9.81416220 11.48828175 6.25954575
8.36205495 10.88286945 4.67931525
8.97731790 8.39670960 9.70000260
10.40949585 8.86269720 9.48901950
8.85945420 7.31689875 10.76549505
5.63657760 5.93076435 8.47808835
5.03591040 8.26079145 8.40548985
10.16379645 5.80616835 7.00227135
8.11512765 5.56465590 5.76641970
9.96631080 11.53039650 7.31113185
10.56826275 10.95032850 5.81869575
9.89062065 12.44240445 5.80413855
8.38696695 11.83057740 4.16881470
7.43224965 10.47466890 4.56204750
9.04207605 10.29925680 4.16571000
6.33182685 9.85624545 5.91110760
7.73708520 10.90310955 6.32114835
11.07344820 8.04104175 9.18561285
10.48860360 9.64666455 8.73309435
10.80708090 9.26917950 10.42968705
9.27384780 7.67816565 11.71803045
9.41777865 6.41068065 10.48896930
7.82010255 7.02562725 10.95422355
8.35889775 9.25896645 9.99626955
6.39137340 5.19220680 8.17850310
5.53752405 5.88811560 9.58274745
4.66249815 5.61182205 8.06056350
4.02962190 8.02779450 8.00659575
5.32116285 9.25044645 8.02469145
4.93143060 8.33061300 9.50773260
10.61144670 6.17201535 7.93612770
10.33536135 4.71741300 6.95574495
10.72210215 6.25103625 6.16067220
8.55263205 5.96560110 4.83223485
7.04509230 5.79720825 5.76608370
8.21844900 4.46557680 5.72178120
6.94247865 10.12423095 6.59700000
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 61445
maximum and minimum number of plane-waves per node : 61445 61445
maximum number of plane-waves: 61445
maximum index in each direction:
IXMAX= 24 IYMAX= 24 IZMAX= 24
IXMIN= -24 IYMIN= -24 IZMIN= -24
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 98 to avoid them
WARNING: aliasing errors must be expected set NGY to 98 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 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 240757. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 5286. kBytes
fftplans : 48860. kBytes
grid : 132280. kBytes
one-center: 637. kBytes
wavefun : 23694. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 49 NGY = 49 NGZ = 49
(NGX =160 NGY =160 NGZ =160)
gives a total of 117649 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 98.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2763
Maximum index for augmentation-charges 2206 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.118
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.5661736E+03 (-0.2876974E+04)
number of electron 98.0000000 magnetization
augmentation part 98.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6843.77749010
-Hartree energ DENC = -10445.29114543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 327.43948666
PAW double counting = 3564.54686949 -3612.51388737
entropy T*S EENTRO = -0.01940023
eigenvalues EBANDS = -903.77580001
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 566.17358353 eV
energy without entropy = 566.19298376 energy(sigma->0) = 566.18005027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 234
total energy-change (2. order) :-0.5913242E+03 (-0.5667133E+03)
number of electron 98.0000000 magnetization
augmentation part 98.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6843.77749010
-Hartree energ DENC = -10445.29114543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 327.43948666
PAW double counting = 3564.54686949 -3612.51388737
entropy T*S EENTRO = 0.04888273
eigenvalues EBANDS = -1495.16828277
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -25.15061627 eV
energy without entropy = -25.19949900 energy(sigma->0) = -25.16691051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.1954525E+03 (-0.1938822E+03)
number of electron 98.0000000 magnetization
augmentation part 98.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6843.77749010
-Hartree energ DENC = -10445.29114543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 327.43948666
PAW double counting = 3564.54686949 -3612.51388737
entropy T*S EENTRO = 0.01164115
eigenvalues EBANDS = -1690.58354553
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -220.60312061 eV
energy without entropy = -220.61476176 energy(sigma->0) = -220.60700099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.1736203E+02 (-0.1730879E+02)
number of electron 98.0000000 magnetization
augmentation part 98.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6843.77749010
-Hartree energ DENC = -10445.29114543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 327.43948666
PAW double counting = 3564.54686949 -3612.51388737
entropy T*S EENTRO = 0.01668596
eigenvalues EBANDS = -1707.95061932
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -237.96514960 eV
energy without entropy = -237.98183556 energy(sigma->0) = -237.97071159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 234
total energy-change (2. order) :-0.4521857E+00 (-0.4520002E+00)
number of electron 97.9999924 magnetization
augmentation part 11.1317282 magnetization
Broyden mixing:
rms(total) = 0.27565E+01 rms(broyden)= 0.27543E+01
rms(prec ) = 0.32714E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6843.77749010
-Hartree energ DENC = -10445.29114543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 327.43948666
PAW double counting = 3564.54686949 -3612.51388737
entropy T*S EENTRO = 0.01675722
eigenvalues EBANDS = -1708.40287629
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -238.41733531 eV
energy without entropy = -238.43409252 energy(sigma->0) = -238.42292105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.2546967E+02 (-0.5730153E+01)
number of electron 97.9999937 magnetization
augmentation part 10.4587822 magnetization
Broyden mixing:
rms(total) = 0.13541E+01 rms(broyden)= 0.13534E+01
rms(prec ) = 0.15188E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2439
1.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6843.77749010
-Hartree energ DENC = -10648.06551285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.47944171
PAW double counting = 5149.75656257 -5196.57219321
entropy T*S EENTRO = 0.02052435
eigenvalues EBANDS = -1492.35395163
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -212.94766865 eV
energy without entropy = -212.96819300 energy(sigma->0) = -212.95451010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.2024892E+01 (-0.2423938E+01)
number of electron 97.9999939 magnetization
augmentation part 10.0533018 magnetization
Broyden mixing:
rms(total) = 0.12438E+01 rms(broyden)= 0.12396E+01
rms(prec ) = 0.15345E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8872
1.1965 0.5779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6843.77749010
-Hartree energ DENC = -10746.51943267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.98616540
PAW double counting = 6799.33827174 -6848.44305079
entropy T*S EENTRO = 0.01613587
eigenvalues EBANDS = -1395.08832618
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.92277622 eV
energy without entropy = -210.93891209 energy(sigma->0) = -210.92815485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1046831E+01 (-0.2723990E+01)
number of electron 97.9999936 magnetization
augmentation part 10.3360389 magnetization
Broyden mixing:
rms(total) = 0.68660E+00 rms(broyden)= 0.68197E+00
rms(prec ) = 0.77301E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1248
1.9387 1.1119 0.3238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6843.77749010
-Hartree energ DENC = -10756.80588539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.33413058
PAW double counting = 7037.49446744 -7088.16365488
entropy T*S EENTRO = 0.01173378
eigenvalues EBANDS = -1382.53419680
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.87594486 eV
energy without entropy = -209.88767864 energy(sigma->0) = -209.87985612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.6602555E+00 (-0.1338244E+00)
number of electron 97.9999938 magnetization
augmentation part 10.3047887 magnetization
Broyden mixing:
rms(total) = 0.34989E+00 rms(broyden)= 0.34946E+00
rms(prec ) = 0.44029E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1858
2.3198 1.2875 0.7776 0.3583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6843.77749010
-Hartree energ DENC = -10811.76802819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.37522326
PAW double counting = 8105.23904567 -8157.78024192
entropy T*S EENTRO = 0.01159594
eigenvalues EBANDS = -1328.08074452
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.21568936 eV
energy without entropy = -209.22728530 energy(sigma->0) = -209.21955468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.2827211E+00 (-0.2769870E-01)
number of electron 97.9999937 magnetization
augmentation part 10.3111345 magnetization
Broyden mixing:
rms(total) = 0.25337E+00 rms(broyden)= 0.25335E+00
rms(prec ) = 0.33760E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1400
2.2222 0.3451 1.3620 0.8854 0.8854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6843.77749010
-Hartree energ DENC = -10836.58264264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.43596157
PAW double counting = 8466.79009311 -8519.48870372
entropy T*S EENTRO = 0.01160322
eigenvalues EBANDS = -1303.88674023
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -208.93296829 eV
energy without entropy = -208.94457150 energy(sigma->0) = -208.93683603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1810932E+00 (-0.2132247E-01)
number of electron 97.9999937 magnetization
augmentation part 10.3058045 magnetization
Broyden mixing:
rms(total) = 0.19614E+00 rms(broyden)= 0.19612E+00
rms(prec ) = 0.26923E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0840
2.2207 1.4219 0.3508 0.7306 0.8900 0.8900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6843.77749010
-Hartree energ DENC = -10845.84931286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.61684235
PAW double counting = 8435.53840215 -8487.77170458
entropy T*S EENTRO = 0.03558780
eigenvalues EBANDS = -1295.10915039
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -208.75187512 eV
energy without entropy = -208.78746292 energy(sigma->0) = -208.76373772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.8690640E-01 (-0.6606018E-02)
number of electron 97.9999937 magnetization
augmentation part 10.2889566 magnetization
Broyden mixing:
rms(total) = 0.12610E+00 rms(broyden)= 0.12603E+00
rms(prec ) = 0.17945E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1270
2.1779 1.4812 0.3485 0.8904 0.8904 1.0502 1.0502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6843.77749010
-Hartree energ DENC = -10850.84940935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.72561516
PAW double counting = 8430.43602004 -8482.45885493
entropy T*S EENTRO = 0.01415106
eigenvalues EBANDS = -1290.31995112
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -208.66496872 eV
energy without entropy = -208.67911978 energy(sigma->0) = -208.66968574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.2193440E-01 (-0.4000689E-02)
number of electron 97.9999938 magnetization
augmentation part 10.2444592 magnetization
Broyden mixing:
rms(total) = 0.68801E-01 rms(broyden)= 0.66797E-01
rms(prec ) = 0.94600E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2099
1.9851 1.9851 1.2536 1.2536 0.3486 0.8933 0.9799 0.9799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6843.77749010
-Hartree energ DENC = -10856.61035249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.80778179
PAW double counting = 8414.09897340 -8465.96828611
entropy T*S EENTRO = -0.05680863
eigenvalues EBANDS = -1284.70180268
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -208.64303432 eV
energy without entropy = -208.58622569 energy(sigma->0) = -208.62409811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.6121045E-02 (-0.1628141E-02)
number of electron 97.9999938 magnetization
augmentation part 10.2472996 magnetization
Broyden mixing:
rms(total) = 0.36918E-01 rms(broyden)= 0.36863E-01
rms(prec ) = 0.57085E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2982
2.4768 2.4768 1.2142 1.2142 0.3486 1.1720 0.8415 0.9699 0.9699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6843.77749010
-Hartree energ DENC = -10867.11146376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.93294733
PAW double counting = 8395.80407039 -8447.61419438
entropy T*S EENTRO = -0.05357452
eigenvalues EBANDS = -1274.38215874
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -208.63691328 eV
energy without entropy = -208.58333876 energy(sigma->0) = -208.61905511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1359128E-02 (-0.9954468E-03)
number of electron 97.9999938 magnetization
augmentation part 10.2341018 magnetization
Broyden mixing:
rms(total) = 0.74213E-01 rms(broyden)= 0.74075E-01
rms(prec ) = 0.98793E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3680
2.9530 2.6580 1.3125 1.3125 0.3486 1.0963 1.0963 1.0297 1.0297 0.8429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6843.77749010
-Hartree energ DENC = -10876.56425783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.07123149
PAW double counting = 8385.72756017 -8437.49797079
entropy T*S EENTRO = -0.06752796
eigenvalues EBANDS = -1265.09204964
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -208.63555415 eV
energy without entropy = -208.56802619 energy(sigma->0) = -208.61304483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.3540409E-02 (-0.9731926E-03)
number of electron 97.9999937 magnetization
augmentation part 10.2643110 magnetization
Broyden mixing:
rms(total) = 0.34121E-01 rms(broyden)= 0.33125E-01
rms(prec ) = 0.45529E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3822
3.6823 2.4421 1.2950 1.2950 1.2739 1.2037 1.2037 0.3486 0.8839 0.8839
0.6922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6843.77749010
-Hartree energ DENC = -10883.17550159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.11849515
PAW double counting = 8376.41646319 -8428.19453275
entropy T*S EENTRO = -0.03235725
eigenvalues EBANDS = -1258.55912172
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -208.63909456 eV
energy without entropy = -208.60673731 energy(sigma->0) = -208.62830881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.6831980E-02 (-0.3307427E-03)
number of electron 97.9999938 magnetization
augmentation part 10.2496498 magnetization
Broyden mixing:
rms(total) = 0.17587E-01 rms(broyden)= 0.17384E-01
rms(prec ) = 0.24653E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5188
4.7719 2.4648 1.9868 1.2691 1.2691 0.3486 1.4720 0.9639 0.9639 1.1000
0.9486 0.6668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6843.77749010
-Hartree energ DENC = -10885.97959104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.15257260
PAW double counting = 8374.55816677 -8426.30031450
entropy T*S EENTRO = -0.05082490
eigenvalues EBANDS = -1255.81339589
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -208.64592654 eV
energy without entropy = -208.59510164 energy(sigma->0) = -208.62898491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1054087E-01 (-0.2611628E-03)
number of electron 97.9999938 magnetization
augmentation part 10.2590088 magnetization
Broyden mixing:
rms(total) = 0.18613E-01 rms(broyden)= 0.18429E-01
rms(prec ) = 0.24521E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5919
5.6836 2.6718 2.1279 1.2911 1.2911 1.5717 0.3486 1.1372 1.1372 0.9379
0.9379 0.8983 0.6607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6843.77749010
-Hartree energ DENC = -10888.16255057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.14424274
PAW double counting = 8374.63774198 -8426.38294221
entropy T*S EENTRO = -0.03829870
eigenvalues EBANDS = -1253.64212106
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -208.65646741 eV
energy without entropy = -208.61816871 energy(sigma->0) = -208.64370118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.5158945E-02 (-0.8371789E-04)
number of electron 97.9999938 magnetization
augmentation part 10.2556313 magnetization
Broyden mixing:
rms(total) = 0.66453E-02 rms(broyden)= 0.66216E-02
rms(prec ) = 0.89598E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6429
6.3692 3.0464 2.3034 1.2844 1.2844 1.3859 1.3859 1.3726 0.3486 0.9293
0.9293 0.8554 0.8554 0.6504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6843.77749010
-Hartree energ DENC = -10888.53196255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.12937075
PAW double counting = 8374.03179427 -8425.77514928
entropy T*S EENTRO = -0.04293735
eigenvalues EBANDS = -1253.26020260
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -208.66162636 eV
energy without entropy = -208.61868900 energy(sigma->0) = -208.64731390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.3155844E-02 (-0.6445035E-04)
number of electron 97.9999938 magnetization
augmentation part 10.2508721 magnetization
Broyden mixing:
rms(total) = 0.12854E-01 rms(broyden)= 0.12725E-01
rms(prec ) = 0.16764E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7053
6.9456 3.2723 2.2900 1.2920 1.2920 1.8036 1.8036 0.3486 1.1459 1.1459
0.9306 0.9306 0.8546 0.8546 0.6700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6843.77749010
-Hartree energ DENC = -10888.60434529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.12173542
PAW double counting = 8375.70061068 -8427.44374519
entropy T*S EENTRO = -0.04930257
eigenvalues EBANDS = -1253.17719566
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -208.66478220 eV
energy without entropy = -208.61547963 energy(sigma->0) = -208.64834801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1903140E-02 (-0.3752732E-04)
number of electron 97.9999938 magnetization
augmentation part 10.2551676 magnetization
Broyden mixing:
rms(total) = 0.35892E-02 rms(broyden)= 0.34173E-02
rms(prec ) = 0.46576E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7629
7.6157 3.9095 2.3807 2.3807 1.2917 1.2917 1.4527 0.3486 1.1778 1.1778
0.9028 0.9028 0.9409 0.8831 0.8831 0.6676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6843.77749010
-Hartree energ DENC = -10888.71603156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.11694332
PAW double counting = 8376.81520605 -8428.56884875
entropy T*S EENTRO = -0.04360474
eigenvalues EBANDS = -1253.05781007
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -208.66668534 eV
energy without entropy = -208.62308060 energy(sigma->0) = -208.65215043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.7651587E-03 (-0.9696077E-05)
number of electron 97.9999938 magnetization
augmentation part 10.2541561 magnetization
Broyden mixing:
rms(total) = 0.60272E-03 rms(broyden)= 0.59355E-03
rms(prec ) = 0.10168E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7824
7.6460 4.4372 2.3738 2.3738 1.2887 1.2887 1.5743 1.5743 0.3486 1.0640
1.0640 0.8883 0.8883 1.0028 0.9107 0.9107 0.6673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6843.77749010
-Hartree energ DENC = -10888.68848061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.11462766
PAW double counting = 8376.58834586 -8428.33975591
entropy T*S EENTRO = -0.04485893
eigenvalues EBANDS = -1253.08478898
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -208.66745050 eV
energy without entropy = -208.62259157 energy(sigma->0) = -208.65249752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.5195736E-03 (-0.6414061E-05)
number of electron 97.9999938 magnetization
augmentation part 10.2558646 magnetization
Broyden mixing:
rms(total) = 0.62316E-02 rms(broyden)= 0.62071E-02
rms(prec ) = 0.82429E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8386
7.9076 5.1699 2.5780 2.5780 2.0182 1.2913 1.2913 1.5607 0.3486 1.1460
1.1460 0.8896 0.8896 0.9645 0.9645 0.8389 0.8389 0.6732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6843.77749010
-Hartree energ DENC = -10888.68228415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.11426433
PAW double counting = 8376.79316230 -8428.54616655
entropy T*S EENTRO = -0.04257841
eigenvalues EBANDS = -1253.09182800
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -208.66797007 eV
energy without entropy = -208.62539166 energy(sigma->0) = -208.65377727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.1501870E-03 (-0.3739100E-05)
number of electron 97.9999938 magnetization
augmentation part 10.2543410 magnetization
Broyden mixing:
rms(total) = 0.80846E-03 rms(broyden)= 0.70442E-03
rms(prec ) = 0.98400E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8425
8.0606 5.4317 2.9500 2.4565 1.9207 1.2912 1.2912 1.6415 0.3486 1.2451
1.1598 1.1598 0.8977 0.8977 0.9476 0.9476 0.8435 0.8435 0.6724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6843.77749010
-Hartree energ DENC = -10888.66138274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.11437026
PAW double counting = 8376.40423042 -8428.15410898
entropy T*S EENTRO = -0.04461174
eigenvalues EBANDS = -1253.11407789
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -208.66812026 eV
energy without entropy = -208.62350851 energy(sigma->0) = -208.65324968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) :-0.1025169E-03 (-0.8241895E-06)
number of electron 97.9999938 magnetization
augmentation part 10.2539203 magnetization
Broyden mixing:
rms(total) = 0.82066E-03 rms(broyden)= 0.79255E-03
rms(prec ) = 0.10468E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8524
8.0636 5.8597 3.1216 2.5004 1.9093 1.9093 1.2915 1.2915 0.3486 1.4103
1.1282 1.1282 0.9108 0.9108 1.0619 1.0619 0.8106 0.8106 0.8490 0.6709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6843.77749010
-Hartree energ DENC = -10888.67364679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.11476401
PAW double counting = 8376.33588876 -8428.08532201
entropy T*S EENTRO = -0.04512203
eigenvalues EBANDS = -1253.10224512
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -208.66822278 eV
energy without entropy = -208.62310075 energy(sigma->0) = -208.65318210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.4595610E-04 (-0.4539580E-06)
number of electron 97.9999938 magnetization
augmentation part 10.2542325 magnetization
Broyden mixing:
rms(total) = 0.44567E-03 rms(broyden)= 0.44060E-03
rms(prec ) = 0.59011E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8918
8.1656 6.3720 3.4662 2.4410 2.3321 1.2914 1.2914 1.6897 1.6897 0.3486
1.1562 1.1562 1.2921 0.8964 0.8964 0.9736 0.9736 0.9388 0.6712 0.8426
0.8426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6843.77749010
-Hartree energ DENC = -10888.68067426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.11467055
PAW double counting = 8376.28655809 -8428.03670382
entropy T*S EENTRO = -0.04469725
eigenvalues EBANDS = -1253.09488246
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -208.66826873 eV
energy without entropy = -208.62357149 energy(sigma->0) = -208.65336965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.2172373E-04 (-0.1716483E-06)
number of electron 97.9999938 magnetization
augmentation part 10.2541503 magnetization
Broyden mixing:
rms(total) = 0.12706E-03 rms(broyden)= 0.12600E-03
rms(prec ) = 0.18153E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9307
8.3066 6.7750 4.0118 2.6519 2.2868 1.9881 1.2915 1.2915 0.3486 1.4938
1.4500 1.3628 1.1689 1.1689 0.8991 0.8991 0.9452 0.9452 0.6710 0.8773
0.8208 0.8208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6843.77749010
-Hartree energ DENC = -10888.68119145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.11459010
PAW double counting = 8376.25510153 -8428.00527414
entropy T*S EENTRO = -0.04481146
eigenvalues EBANDS = -1253.09416545
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -208.66829045 eV
energy without entropy = -208.62347899 energy(sigma->0) = -208.65335330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.1126295E-04 (-0.9528200E-07)
number of electron 97.9999938 magnetization
augmentation part 10.2540799 magnetization
Broyden mixing:
rms(total) = 0.14018E-03 rms(broyden)= 0.13763E-03
rms(prec ) = 0.18421E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9515
8.4566 7.0446 4.4616 2.8640 2.3736 2.0261 1.2914 1.2914 1.5324 1.4559
1.4559 0.3486 1.1572 1.1572 0.9001 0.9001 1.0477 0.6713 0.9468 0.9468
0.8555 0.8501 0.8501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6843.77749010
-Hartree energ DENC = -10888.68504599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.11456664
PAW double counting = 8376.22937402 -8427.97948638
entropy T*S EENTRO = -0.04489961
eigenvalues EBANDS = -1253.09027081
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -208.66830172 eV
energy without entropy = -208.62340211 energy(sigma->0) = -208.65333518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.4644487E-05 (-0.3827374E-07)
number of electron 97.9999938 magnetization
augmentation part 10.2540799 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 6843.77749010
-Hartree energ DENC = -10888.68535123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.11452086
PAW double counting = 8376.23936600 -8427.98956089
entropy T*S EENTRO = -0.04481653
eigenvalues EBANDS = -1253.08992498
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -208.66830636 eV
energy without entropy = -208.62348983 energy(sigma->0) = -208.65336752
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.8182 2 -71.4129 3 -72.3371 4 -73.0561 5 -57.6622
6 -57.4572 7 -58.8446 8 -58.2741 9 -58.4029 10 -58.4189
11 -58.0641 12 -58.8840 13 -58.7247 14 -41.0475 15 -41.3813
16 -40.9050 17 -40.7550 18 -41.4595 19 -41.2355 20 -42.6714
21 -43.5855 22 -41.6062 23 -41.5584 24 -41.5633 25 -41.6828
26 -41.6624 27 -41.7015 28 -41.7621 29 -41.3230 30 -41.0404
31 -41.0745 32 -40.8442 33 -40.7057 34 -40.8084 35 -41.8377
36 -41.6219 37 -41.4984 38 -41.3749 39 -41.5563 40 -41.4829
41 -77.9251
E-fermi : -2.7873 XC(G=0): -1.3196 alpha+bet : -0.6947
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4062 2.00000
2 -25.3469 2.00000
3 -25.2809 2.00000
4 -25.2154 2.00000
5 -25.1560 2.00000
6 -23.5013 2.00000
7 -21.9812 2.00000
8 -21.4175 2.00000
9 -21.2783 2.00000
10 -19.4150 2.00000
11 -17.2259 2.00000
12 -16.9036 2.00000
13 -16.8647 2.00000
14 -16.6126 2.00000
15 -15.0875 2.00000
16 -14.8789 2.00000
17 -14.2419 2.00000
18 -14.0248 2.00000
19 -12.1886 2.00000
20 -12.0879 2.00000
21 -11.0860 2.00000
22 -10.8563 2.00000
23 -10.8325 2.00000
24 -10.6903 2.00000
25 -10.5138 2.00000
26 -10.4433 2.00000
27 -10.3150 2.00000
28 -10.1394 2.00000
29 -10.1076 2.00000
30 -9.8232 2.00000
31 -9.7227 2.00000
32 -9.2705 2.00000
33 -9.1215 2.00000
34 -8.9905 2.00000
35 -8.6549 2.00000
36 -8.6061 2.00000
37 -8.3375 2.00000
38 -8.2451 2.00000
39 -8.1847 2.00000
40 -8.0441 2.00000
41 -7.5513 2.00000
42 -7.2142 2.00000
43 -7.0105 2.00000
44 -6.5823 2.00000
45 -5.7164 2.00000
46 -5.0322 2.00000
47 -4.2626 2.00000
48 -4.2151 2.00000
49 -2.8865 1.73579
50 -2.6881 0.26421
51 -0.5075 -0.00000
52 -0.2694 -0.00000
53 0.0099 -0.00000
54 0.1401 -0.00000
55 0.3077 -0.00000
56 0.4239 -0.00000
57 0.4899 -0.00000
58 0.5312 -0.00000
59 0.6296 -0.00000
60 0.6449 -0.00000
61 0.8077 -0.00000
62 0.8559 -0.00000
63 1.0217 -0.00000
64 1.0794 -0.00000
65 1.0869 -0.00000
66 1.1859 -0.00000
67 1.1989 -0.00000
68 1.2940 -0.00000
69 1.3365 -0.00000
70 1.3806 -0.00000
71 1.4037 -0.00000
72 1.4950 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-24.909 0.001 -0.017 0.061 0.012 7.500 -0.001 0.008
0.001 -24.960 0.035 0.014 -0.059 -0.001 7.525 -0.017
-0.017 0.035 -24.929 0.005 -0.041 0.008 -0.017 7.510
0.061 0.014 0.005 -24.878 0.004 -0.029 -0.007 -0.002
0.012 -0.059 -0.041 0.004 -24.900 -0.005 0.028 0.020
7.500 -0.001 0.008 -0.029 -0.005 2.442 0.001 -0.004
-0.001 7.525 -0.017 -0.007 0.028 0.001 2.432 0.007
0.008 -0.017 7.510 -0.002 0.020 -0.004 0.007 2.440
-0.029 -0.007 -0.002 7.486 -0.002 0.013 0.003 0.001
-0.005 0.028 0.020 -0.002 7.496 0.001 -0.012 -0.009
0.001 0.004 0.000 0.001 0.003 -0.001 -0.007 0.005
-0.004 -0.014 0.001 -0.002 -0.008 0.002 0.014 -0.007
-0.000 -0.004 0.000 0.000 -0.000 0.001 0.006 0.004
0.000 0.000 -0.004 -0.000 0.000 -0.001 -0.008 0.005
-0.000 0.000 0.001 -0.004 -0.001 -0.007 -0.001 -0.002
-0.000 -0.007 0.001 0.001 -0.000 0.001 0.011 0.006
0.001 0.000 -0.006 0.000 0.001 -0.002 -0.014 0.007
-0.001 0.001 0.001 -0.006 -0.002 -0.011 -0.002 -0.003
total augmentation occupancy for first ion, spin component: 1
2.002 -0.001 -0.000 0.001 0.000 0.010 -0.003 -0.001 0.004 0.006 0.003 0.002 0.068 0.061 -0.047 -0.038
-0.001 2.002 0.000 0.000 -0.001 -0.003 0.010 0.002 0.001 -0.005 0.007 0.011 -0.033 0.023 0.061 0.022
-0.000 0.000 2.002 0.001 -0.001 -0.001 0.002 0.011 0.004 -0.004 0.001 -0.002 0.043 0.079 0.073 -0.024
0.001 0.000 0.001 2.002 0.000 0.004 0.001 0.004 0.012 0.001 -0.001 0.001 0.060 0.092 0.059 -0.037
0.000 -0.001 -0.001 0.000 2.002 0.006 -0.005 -0.004 0.001 0.013 0.006 0.006 0.001 0.043 -0.100 0.002
0.010 -0.003 -0.001 0.004 0.006 0.057 -0.018 0.002 0.024 0.045 0.014 -0.002 0.154 0.182 -0.247 -0.047
-0.003 0.010 0.002 0.001 -0.005 -0.018 0.045 0.007 -0.001 -0.020 0.075 0.010 -0.147 -0.067 0.183 0.044
-0.001 0.002 0.011 0.004 -0.004 0.002 0.007 0.051 0.023 -0.009 0.003 -0.007 0.202 0.158 0.251 -0.058
0.004 0.001 0.004 0.012 0.001 0.024 -0.001 0.023 0.076 0.004 0.014 0.001 0.185 0.198 0.105 -0.053
0.006 -0.005 -0.004 0.001 0.013 0.045 -0.020 -0.009 0.004 0.082 0.048 0.001 0.132 0.110 -0.353 -0.042
0.003 0.007 0.001 -0.001 0.006 0.014 0.075 0.003 0.014 0.048 1.774 0.061 -0.216 0.213 0.046 0.141
0.002 0.011 -0.002 0.001 0.006 -0.002 0.010 -0.007 0.001 0.001 0.061 0.011 -0.084 0.012 -0.025 0.026
0.068 -0.033 0.043 0.060 0.001 0.154 -0.147 0.202 0.185 0.132 -0.216 -0.084 2.659 1.118 0.097 -0.788
0.061 0.023 0.079 0.092 0.043 0.182 -0.067 0.158 0.198 0.110 0.213 0.012 1.118 2.694 0.087 -0.395
-0.047 0.061 0.073 0.059 -0.100 -0.247 0.183 0.251 0.105 -0.353 0.046 -0.025 0.097 0.087 3.675 0.004
-0.038 0.022 -0.024 -0.037 0.002 -0.047 0.044 -0.058 -0.053 -0.042 0.141 0.026 -0.788 -0.395 0.004 0.256
-0.037 -0.016 -0.045 -0.052 -0.026 -0.053 0.022 -0.049 -0.056 -0.037 -0.084 -0.001 -0.393 -0.717 -0.028 0.134
0.026 -0.037 -0.045 -0.032 0.062 0.079 -0.052 -0.071 -0.023 0.110 0.012 0.008 0.004 -0.027 -1.111 -0.006
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.14920 12.14920 12.14920
Ewald 2582.78725 2613.92139 1647.06283 525.36559 -352.06936 30.09542
Hartree 3713.97535 4075.07336 3099.62765 405.32039 -406.17041 -6.59193
E(xc) -385.71057 -387.24177 -387.04779 0.57211 0.22455 0.00145
Local -7325.95738 -7759.36963 -5813.35622 -920.09755 766.58886 -15.95933
n-local -111.43344 -116.77732 -117.02466 0.61930 4.97338 1.73954
augment 189.76331 191.64443 190.43593 -0.86983 -0.96565 -0.94400
Kinetic 1351.53439 1376.92929 1374.52625 0.03436 -11.70914 -14.15710
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 27.1081137 6.3289602 6.3731917 10.9443751 0.8722176 -5.8159450
in kB 12.8687423 3.0044790 3.0254765 5.1955051 0.4140585 -2.7609408
external PRESSURE = 6.2995659 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.679E+02 -.104E+03 0.531E+01 0.691E+02 0.107E+03 -.401E+01 -.212E+01 -.277E+01 -.214E+01 0.152E-02 0.587E-03 -.154E-02
-.499E+02 -.142E+03 0.352E+01 0.492E+02 0.134E+03 0.689E+01 0.940E+01 0.832E+01 -.165E+02 -.579E-03 0.527E-03 0.370E-03
0.227E+03 0.638E+02 0.399E+02 -.222E+03 -.626E+02 -.565E+02 -.452E+01 -.128E+01 0.168E+02 0.929E-03 0.553E-05 -.125E-03
-.750E+02 0.209E+03 0.565E+02 0.658E+02 -.210E+03 -.421E+02 0.896E+01 0.103E+01 -.145E+02 -.191E-03 0.107E-02 0.196E-03
-.212E+03 -.164E+03 -.125E+02 0.216E+03 0.167E+03 0.143E+02 -.263E+01 -.799E+00 0.630E+00 0.185E-02 0.303E-03 0.888E-03
0.819E+01 -.712E+02 0.261E+03 -.828E+01 0.716E+02 -.263E+03 0.760E+00 0.707E+00 0.143E+01 -.674E-03 -.583E-03 -.190E-02
-.438E+02 -.844E+02 -.162E+03 0.440E+02 0.845E+02 0.162E+03 -.377E-01 0.153E+00 0.632E+00 -.288E-03 -.543E-03 -.662E-03
-.208E+03 -.887E+02 -.864E+02 0.208E+03 0.890E+02 0.862E+02 -.272E+00 -.418E+00 0.111E+00 -.779E-03 -.576E-03 -.428E-04
-.278E+02 0.873E+02 -.233E+03 0.278E+02 -.874E+02 0.233E+03 -.102E+00 -.559E-01 -.438E+00 -.361E-05 0.374E-03 -.730E-03
0.163E+03 0.222E+03 -.800E+02 -.164E+03 -.225E+03 0.810E+02 0.103E+01 0.262E+01 -.111E+01 0.413E-03 0.484E-03 -.184E-03
0.249E+03 -.109E+03 -.744E+02 -.251E+03 0.112E+03 0.750E+02 0.193E+01 -.325E+01 -.557E+00 0.557E-03 -.472E-03 -.736E-04
-.242E+03 0.134E+03 0.352E+02 0.246E+03 -.135E+03 -.356E+02 -.319E+01 0.789E+00 0.454E+00 -.961E-03 0.397E-03 0.130E-03
0.483E+02 0.166E+03 0.221E+03 -.499E+02 -.167E+03 -.224E+03 0.157E+01 0.119E+01 0.306E+01 0.280E-03 0.558E-03 0.867E-03
-.401E+02 -.392E+02 -.628E+02 0.416E+02 0.399E+02 0.701E+02 -.727E+00 -.172E+00 -.595E+01 0.211E-03 -.152E-04 0.398E-03
-.857E+02 0.888E+01 0.345E+02 0.931E+02 -.142E+02 -.386E+02 -.491E+01 0.340E+01 0.286E+01 0.389E-03 -.169E-03 0.678E-05
-.329E+02 -.859E+02 0.280E+02 0.338E+02 0.934E+02 -.311E+02 -.357E+00 -.530E+01 0.262E+01 0.203E-03 0.253E-03 -.266E-05
0.259E+01 -.709E+02 0.662E+02 -.247E+01 0.772E+02 -.694E+02 -.102E+00 -.496E+01 0.276E+01 -.899E-04 0.855E-04 -.287E-03
0.633E+02 0.673E+01 0.658E+02 -.720E+02 -.106E+02 -.674E+02 0.617E+01 0.276E+01 0.758E+00 -.293E-03 -.205E-03 -.224E-03
-.465E+02 0.263E+02 0.762E+02 0.527E+02 -.317E+02 -.809E+02 -.422E+01 0.366E+01 0.327E+01 0.637E-04 -.253E-03 -.296E-03
0.955E+02 0.607E+01 0.849E+02 -.102E+03 -.901E+01 -.913E+02 0.540E+01 0.237E+01 0.608E+01 -.192E-03 -.258E-03 0.387E-04
0.456E+02 -.671E+02 -.103E+02 -.587E+02 0.687E+02 0.164E+02 0.757E+01 -.104E+00 -.185E+01 -.749E-03 -.726E-04 0.311E-03
-.815E+02 0.314E+02 -.287E+01 0.850E+02 -.355E+02 0.137E+01 -.338E+01 0.403E+01 0.151E+01 -.158E-03 -.474E-04 -.869E-05
-.471E+02 -.599E+02 0.171E+02 0.476E+02 0.641E+02 -.212E+02 -.467E+00 -.407E+01 0.390E+01 -.936E-04 -.196E-03 0.891E-04
-.538E+02 -.383E+02 -.684E+02 0.559E+02 0.404E+02 0.732E+02 -.202E+01 -.205E+01 -.465E+01 -.966E-04 -.838E-04 -.317E-04
-.269E+02 -.833E+01 -.887E+02 0.290E+02 0.102E+02 0.936E+02 -.204E+01 -.175E+01 -.475E+01 -.295E-04 0.723E-05 -.132E-03
-.426E+02 0.714E+02 -.320E+02 0.454E+02 -.760E+02 0.307E+02 -.277E+01 0.455E+01 0.131E+01 -.504E-04 0.106E-03 -.104E-03
0.522E+02 0.300E+02 -.621E+02 -.576E+02 -.316E+02 0.632E+02 0.526E+01 0.151E+01 -.103E+01 0.587E-04 0.580E-04 -.130E-03
0.300E+02 -.746E+02 -.585E+02 -.331E+02 0.789E+02 0.599E+02 0.307E+01 -.435E+01 -.151E+01 0.647E-04 -.250E-03 -.118E-03
-.412E+01 0.877E+02 -.296E+00 0.797E+01 -.917E+02 -.124E+01 -.382E+01 0.382E+01 0.152E+01 0.756E-04 0.127E-03 -.250E-04
0.348E+02 0.379E+02 -.805E+02 -.354E+02 -.382E+02 0.859E+02 0.503E+00 0.244E+00 -.527E+01 0.721E-04 0.578E-04 -.664E-04
0.818E+02 0.506E+02 0.158E+02 -.866E+02 -.522E+02 -.179E+02 0.475E+01 0.158E+01 0.204E+01 0.969E-04 0.707E-04 -.511E-05
0.950E+02 -.662E+00 0.158E+02 -.999E+02 -.442E+00 -.178E+02 0.488E+01 0.106E+01 0.195E+01 0.886E-04 -.542E-04 -.544E-05
0.423E+02 -.724E+02 0.223E+01 -.408E+02 0.776E+02 -.434E+01 -.148E+01 -.519E+01 0.203E+01 0.752E-04 -.144E-03 0.388E-04
0.477E+02 -.210E+02 -.804E+02 -.482E+02 0.214E+02 0.857E+02 0.544E+00 -.401E+00 -.524E+01 0.944E-04 -.575E-04 -.454E-04
-.721E+02 0.139E+02 -.441E+02 0.745E+02 -.122E+02 0.488E+02 -.236E+01 -.179E+01 -.471E+01 -.174E-03 0.576E-04 -.237E-04
-.446E+02 0.853E+02 0.609E+01 0.455E+02 -.909E+02 -.628E+01 -.899E+00 0.540E+01 0.218E+00 -.117E-03 0.134E-03 0.306E-04
-.720E+02 -.369E+01 0.598E+02 0.748E+02 0.595E+01 -.641E+02 -.279E+01 -.219E+01 0.415E+01 -.148E-03 0.147E-04 0.875E-04
-.205E+02 0.388E+01 0.913E+02 0.226E+02 -.188E+01 -.959E+02 -.208E+01 -.194E+01 0.460E+01 -.869E-05 0.390E-04 0.172E-03
0.697E+02 0.247E+02 0.483E+02 -.754E+02 -.235E+02 -.484E+02 0.559E+01 -.117E+01 0.541E-01 0.869E-04 0.889E-04 0.134E-03
0.924E+00 0.901E+02 0.329E+02 -.435E+00 -.956E+02 -.331E+02 -.450E+00 0.542E+01 0.265E+00 0.156E-04 0.153E-03 0.109E-03
0.242E+03 -.154E+03 0.312E+01 -.227E+03 0.158E+03 0.264E+02 -.220E+02 -.939E+01 -.261E+02 -.186E-02 -.231E-02 0.186E-02
-----------------------------------------------------------------------------------------------
0.231E+01 -.121E+01 0.313E+02 0.284E-13 -.171E-12 0.195E-12 -.230E+01 0.122E+01 -.313E+02 -.391E-03 -.730E-03 -.104E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.97377 7.76291 7.85519 -0.874191 1.084212 -0.849962
8.61097 10.97836 6.05690 8.745950 1.011471 -6.133549
5.98487 7.24863 7.98100 0.080982 -0.040185 0.190106
8.74926 6.08241 6.96675 -0.217357 -0.101340 -0.094082
9.81416 11.48828 6.25955 1.073258 1.859380 2.474228
8.36205 10.88287 4.67932 0.677400 1.124038 -0.229719
8.97732 8.39671 9.70000 0.183744 0.303566 0.413685
10.40950 8.86270 9.48902 0.021042 -0.100664 -0.047330
8.85945 7.31690 10.76550 -0.049304 -0.226347 -0.138295
5.63658 5.93076 8.47809 -0.012781 -0.127485 -0.070087
5.03591 8.26079 8.40549 -0.176096 0.117317 -0.022543
10.16380 5.80617 7.00227 0.277526 0.040535 0.102164
8.11513 5.56466 5.76642 -0.074779 -0.045117 -0.062599
9.96631 11.53040 7.31113 0.828082 0.542731 1.365381
10.56826 10.95033 5.81870 2.488748 -1.899222 -1.201328
9.89062 12.44240 5.80414 0.528207 2.272204 -0.452859
8.38697 11.83058 4.16881 0.014291 1.340398 -0.514324
7.43225 10.47467 4.56205 -2.558445 -1.068363 -0.830889
9.04208 10.29926 4.16571 1.957695 -1.737239 -1.350114
6.33183 9.85625 5.91111 -1.085133 -0.575009 -0.320570
7.73709 10.90311 6.32115 -5.529251 1.473472 4.236919
11.07345 8.04104 9.18561 0.038162 -0.050515 0.006491
10.48860 9.64666 8.73309 0.002949 0.174646 -0.171345
10.80708 9.26918 10.42969 0.075038 0.044782 0.141155
9.27385 7.67817 11.71803 0.082211 0.070327 0.122970
9.41778 6.41068 10.48897 0.033967 -0.061482 0.034424
7.82010 7.02563 10.95422 -0.143387 -0.057186 0.031171
8.35890 9.25897 9.99627 -0.053805 0.030794 -0.093728
6.39137 5.19221 8.17850 0.022863 -0.097065 -0.011346
5.53752 5.88812 9.58275 -0.002833 0.010786 0.082581
4.66250 5.61182 8.06056 -0.022393 -0.024866 -0.024862
4.02962 8.02779 8.00660 -0.009063 -0.048261 -0.013119
5.32116 9.25045 8.02469 0.101464 0.036463 -0.077089
4.93143 8.33061 9.50773 0.004348 -0.051432 0.106982
10.61145 6.17202 7.93613 0.048302 -0.000688 0.040032
10.33536 4.71741 6.95574 -0.003853 -0.124142 0.026253
10.72210 6.25104 6.16067 0.084198 0.073933 -0.143466
8.55263 5.96560 4.83223 0.067136 0.050197 -0.019983
7.04509 5.79721 5.76608 -0.145708 0.057762 0.003771
8.21845 4.46558 5.72178 0.037986 -0.065822 0.059360
6.94248 10.12423 6.59700 -6.517169 -5.216585 3.435512
-----------------------------------------------------------------------------------
total drift: 0.009317 0.009675 0.013420
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -208.6683063623 eV
energy without entropy= -208.6234898348 energy(sigma->0) = -208.65336752
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.147E+02 g(Stress)= 0.000E+00
Reset! Starting new Quasi-Newton update for ions
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.1486577E+02 (-0.1753098E+03)
number of electron 98.0000030 magnetization
augmentation part 9.9222853 magnetization
free energy = -0.193802530905E+03 energy without entropy= -0.193820588814E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.1709384E+02 (-0.2448317E+02)
number of electron 98.0000036 magnetization
augmentation part 10.4870511 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6475
0.6475
free energy = -0.210896370464E+03 energy without entropy= -0.210907970581E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.3876914E+01 (-0.1178534E+01)
number of electron 98.0000034 magnetization
augmentation part 10.3977927 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9032
0.9032 0.9032
free energy = -0.207019456906E+03 energy without entropy= -0.207031055196E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.4466353E+00 (-0.1187659E+01)
number of electron 98.0000031 magnetization
augmentation part 10.0750059 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6525
0.8587 0.8587 0.2399
free energy = -0.206572821563E+03 energy without entropy= -0.206567428910E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.3653778E+00 (-0.4867703E+00)
number of electron 98.0000033 magnetization
augmentation part 10.2628574 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7815
1.1004 1.1004 0.7625 0.1629
free energy = -0.206207443780E+03 energy without entropy= -0.206185869131E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.4755016E-01 (-0.2398994E-01)
number of electron 98.0000033 magnetization
augmentation part 10.2608934 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0404
2.1244 1.1418 0.8870 0.8870 0.1618
free energy = -0.206254993939E+03 energy without entropy= -0.206216077829E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1095915E+00 (-0.2109264E+00)
number of electron 98.0000032 magnetization
augmentation part 10.1065755 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0042
2.3769 0.9158 0.9158 0.9712 0.6817 0.1635
free energy = -0.206364585391E+03 energy without entropy= -0.206281894813E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1491630E+00 (-0.2936815E-01)
number of electron 98.0000032 magnetization
augmentation part 10.1568203 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0332
2.3157 1.0273 1.0273 0.9899 0.9899 0.7187 0.1633
free energy = -0.206215422410E+03 energy without entropy= -0.206104163727E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.1607862E-01 (-0.6147605E-02)
number of electron 98.0000032 magnetization
augmentation part 10.2145587 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0586
2.3794 1.1508 1.1508 0.9961 0.9961 0.8163 0.8163 0.1633
free energy = -0.206199343793E+03 energy without entropy= -0.206137561864E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1309355E-01 (-0.5218281E-03)
number of electron 98.0000032 magnetization
augmentation part 10.2154941 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0886
2.3218 1.3339 1.3339 0.9447 0.9447 0.9373 0.9087 0.9087 0.1633
free energy = -0.206212437344E+03 energy without entropy= -0.206147191217E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.1375624E-02 (-0.2929975E-03)
number of electron 98.0000032 magnetization
augmentation part 10.2061903 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1319
2.5093 1.5024 1.5024 0.1633 1.0682 1.0682 0.8871 0.8871 0.8656 0.8656
free energy = -0.206213812967E+03 energy without entropy= -0.206135235059E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.7873766E-03 (-0.6316012E-04)
number of electron 98.0000032 magnetization
augmentation part 10.2100024 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1790
2.3988 1.7942 1.7942 0.1633 1.1582 1.1582 0.9221 0.9221 0.9775 0.8400
0.8400
free energy = -0.206214600344E+03 energy without entropy= -0.206141745039E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 13) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1332854E-02 (-0.3166204E-04)
number of electron 98.0000032 magnetization
augmentation part 10.2098274 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2491
3.0469 2.3695 1.4389 1.4389 0.1633 0.9768 0.9768 1.1477 0.8979 0.8979
0.8174 0.8174
free energy = -0.206215933198E+03 energy without entropy= -0.206143365551E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 14) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.1571636E-02 (-0.4350866E-04)
number of electron 98.0000032 magnetization
augmentation part 10.2145777 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2579
2.8750 2.4560 1.8445 0.1633 1.4033 1.0617 1.0617 1.1104 0.9573 0.9573
0.8559 0.8559 0.7503
free energy = -0.206217504833E+03 energy without entropy= -0.206151304802E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 15) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.3438873E-03 (-0.1641429E-04)
number of electron 98.0000032 magnetization
augmentation part 10.2119887 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3906
4.5246 2.5354 1.8134 1.8134 0.1633 1.1581 1.1581 1.0092 1.0092 0.8599
0.8599 0.8490 0.8490 0.8662
free energy = -0.206217848721E+03 energy without entropy= -0.206147868494E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 16) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.4393320E-03 (-0.8981980E-05)
number of electron 98.0000032 magnetization
augmentation part 10.2111009 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4206
5.0621 2.5394 1.9640 1.9640 0.1633 1.1967 1.1967 1.0638 1.0638 0.8749
0.8749 0.8788 0.8788 0.8335 0.7535
free energy = -0.206218288053E+03 energy without entropy= -0.206146998333E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 17) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.1968157E-03 (-0.1507511E-05)
number of electron 98.0000032 magnetization
augmentation part 10.2107622 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5562
6.8846 2.7187 2.0887 2.0887 0.1633 1.1547 1.1547 1.2402 1.2402 0.9809
0.9809 0.8723 0.8723 0.8452 0.8452 0.7682
free energy = -0.206218484869E+03 energy without entropy= -0.206146857867E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 18) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1586162E-03 (-0.2345281E-05)
number of electron 98.0000032 magnetization
augmentation part 10.2105678 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5614
7.1100 2.7769 2.1062 2.1062 0.1633 1.2534 1.2534 1.2357 1.2357 1.0523
1.0523 0.8825 0.8825 0.9162 0.9162 0.8009 0.8009
free energy = -0.206218643485E+03 energy without entropy= -0.206146946593E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 19) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.4668972E-04 (-0.3941003E-06)
number of electron 98.0000032 magnetization
augmentation part 10.2109089 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6445
7.9316 2.9550 2.4157 2.0865 2.0865 0.1633 1.2529 1.2529 1.0932 1.0932
0.9953 0.9953 0.8737 0.8737 0.9592 0.9592 0.8071 0.8071
free energy = -0.206218690174E+03 energy without entropy= -0.206147415215E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 20) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.3784684E-04 (-0.3326458E-06)
number of electron 98.0000032 magnetization
augmentation part 10.2110029 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6525
8.0899 3.3254 2.5442 2.0861 2.0861 0.1633 1.2962 1.2962 1.1296 1.1296
1.0675 1.0675 0.8777 0.8777 0.9260 0.9260 0.8514 0.8283 0.8283
free energy = -0.206218728021E+03 energy without entropy= -0.206147554282E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 21) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.1233482E-04 (-0.9439261E-07)
number of electron 98.0000032 magnetization
augmentation part 10.2109432 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7410
8.5442 4.3344 2.4874 2.3560 1.9479 1.9479 0.1633 1.2569 1.2569 1.0863
1.0863 0.9806 0.9806 1.0708 1.0708 0.8698 0.8698 0.8680 0.8205 0.8205
free energy = -0.206218740356E+03 energy without entropy= -0.206147476344E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 22) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.1114468E-04 (-0.1042897E-06)
number of electron 98.0000032 magnetization
augmentation part 10.2108741 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7272
8.6265 4.6238 2.6430 2.1618 2.1618 0.1633 1.6600 1.2928 1.2928 1.1070
1.1070 1.0043 1.0043 1.1041 1.1041 0.8721 0.8721 0.9192 0.9192 0.8160
0.8160
free energy = -0.206218751501E+03 energy without entropy= -0.206147378664E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 23) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.2389658E-05 (-0.1894853E-07)
number of electron 98.0000032 magnetization
augmentation part 10.2108741 magnetization
free energy = -0.206218753890E+03 energy without entropy= -0.206147405730E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.5677 2 -72.7448 3 -72.2097 4 -72.7710 5 -59.1165
6 -58.8385 7 -58.7356 8 -58.2693 9 -58.3269 10 -58.3201
11 -57.9053 12 -58.7301 13 -58.5770 14 -42.6684 15 -40.6776
16 -40.8917 17 -41.1693 18 -40.6983 19 -40.5198 20 -44.1231
21 -40.7480 22 -41.5864 23 -41.4779 24 -41.4358 25 -41.4459
26 -41.6303 27 -41.5824 28 -41.7879 29 -41.2122 30 -40.8809
31 -41.0039 32 -40.7999 33 -40.6281 34 -40.6613 35 -41.7547
36 -41.4447 37 -41.3222 38 -41.2055 39 -41.3982 40 -41.3337
41 -79.3655
E-fermi : -2.8247 XC(G=0): -1.3539 alpha+bet : -0.6947
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1394 2.00000
2 -25.1014 2.00000
3 -25.0226 2.00000
4 -24.9699 2.00000
5 -24.8969 2.00000
6 -24.0019 2.00000
7 -23.2958 2.00000
8 -21.6614 2.00000
9 -21.1092 2.00000
10 -19.3120 2.00000
11 -18.4998 2.00000
12 -17.0255 2.00000
13 -16.7774 2.00000
14 -16.4975 2.00000
15 -14.6437 2.00000
16 -14.1156 2.00000
17 -13.9248 2.00000
18 -13.3207 2.00000
19 -12.1976 2.00000
20 -11.9906 2.00000
21 -11.6950 2.00000
22 -11.3139 2.00000
23 -11.0174 2.00000
24 -10.7221 2.00000
25 -10.6544 2.00000
26 -10.5234 2.00000
27 -10.3650 2.00000
28 -10.1776 2.00000
29 -10.0173 2.00000
30 -9.9662 2.00000
31 -9.7413 2.00000
32 -9.2716 2.00000
33 -9.1415 2.00000
34 -8.9776 2.00000
35 -8.8664 2.00000
36 -8.5793 2.00000
37 -8.5204 2.00000
38 -8.5118 2.00000
39 -8.2629 2.00000
40 -8.1763 2.00000
41 -8.1615 2.00000
42 -7.4364 2.00000
43 -7.0443 2.00000
44 -6.3201 2.00000
45 -6.0583 2.00000
46 -4.8582 2.00000
47 -4.1256 2.00000
48 -4.0533 2.00000
49 -2.8988 1.58200
50 -2.7506 0.41800
51 -0.5650 -0.00000
52 -0.3901 -0.00000
53 -0.1734 -0.00000
54 0.0981 -0.00000
55 0.2500 -0.00000
56 0.2896 -0.00000
57 0.4157 -0.00000
58 0.4832 -0.00000
59 0.5891 -0.00000
60 0.6301 -0.00000
61 0.6903 -0.00000
62 0.8513 -0.00000
63 0.9124 -0.00000
64 0.9835 -0.00000
65 1.0576 -0.00000
66 1.0787 -0.00000
67 1.1496 -0.00000
68 1.2034 -0.00000
69 1.3104 -0.00000
70 1.3378 -0.00000
71 1.3539 -0.00000
72 1.4445 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-24.702 -0.005 -0.028 0.048 0.013 7.388 0.002 0.013
-0.005 -24.763 0.028 0.024 -0.047 0.002 7.417 -0.013
-0.028 0.028 -24.731 0.002 -0.044 0.013 -0.013 7.401
0.048 0.024 0.002 -24.674 -0.003 -0.023 -0.011 -0.001
0.013 -0.047 -0.044 -0.003 -24.698 -0.005 0.022 0.021
7.388 0.002 0.013 -0.023 -0.005 2.491 -0.001 -0.006
0.002 7.417 -0.013 -0.011 0.022 -0.001 2.479 0.005
0.013 -0.013 7.401 -0.001 0.021 -0.006 0.005 2.487
-0.023 -0.011 -0.001 7.375 0.001 0.010 0.005 0.000
-0.005 0.022 0.021 0.001 7.386 0.001 -0.010 -0.010
0.002 0.003 -0.000 0.000 0.003 -0.002 -0.006 0.004
-0.006 -0.010 0.002 0.000 -0.009 0.004 0.012 -0.007
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-0.000 0.001 0.003 -0.004 -0.005 -0.009 -0.003 -0.001
total augmentation occupancy for first ion, spin component: 1
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-0.001 0.000 2.002 0.001 -0.001 -0.002 0.001 0.011 0.004 -0.004 0.000 -0.003 0.043 0.059 0.061 -0.024
0.000 0.000 0.001 2.002 -0.000 0.003 0.001 0.004 0.011 0.000 -0.003 -0.001 0.053 0.094 0.052 -0.033
0.000 -0.001 -0.001 -0.000 2.002 0.006 -0.004 -0.004 0.000 0.013 0.006 0.007 -0.009 0.041 -0.082 0.007
0.010 -0.003 -0.002 0.003 0.006 0.063 -0.016 -0.001 0.016 0.048 0.025 -0.002 0.104 0.167 -0.270 -0.028
-0.003 0.008 0.001 0.001 -0.004 -0.016 0.039 0.006 0.001 -0.016 0.055 0.008 -0.132 -0.058 0.167 0.039
-0.002 0.001 0.011 0.004 -0.004 -0.001 0.006 0.047 0.021 -0.011 -0.005 -0.008 0.200 0.138 0.255 -0.056
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0.005 0.005 0.000 -0.003 0.006 0.025 0.055 -0.005 0.005 0.052 1.784 0.055 -0.192 0.185 -0.000 0.136
0.004 0.009 -0.003 -0.001 0.007 -0.002 0.008 -0.008 0.001 0.003 0.055 0.011 -0.081 0.014 -0.046 0.024
0.073 -0.034 0.043 0.053 -0.009 0.104 -0.132 0.200 0.173 0.095 -0.192 -0.081 2.568 0.863 0.214 -0.756
0.053 0.022 0.059 0.094 0.041 0.167 -0.058 0.138 0.146 0.108 0.185 0.014 0.863 2.482 0.007 -0.303
-0.059 0.053 0.061 0.052 -0.082 -0.270 0.167 0.255 0.115 -0.360 -0.000 -0.046 0.214 0.007 3.747 -0.029
-0.043 0.023 -0.024 -0.033 0.007 -0.028 0.039 -0.056 -0.049 -0.029 0.136 0.024 -0.756 -0.303 -0.029 0.245
-0.033 -0.015 -0.035 -0.056 -0.025 -0.049 0.018 -0.042 -0.040 -0.035 -0.077 -0.002 -0.301 -0.641 -0.008 0.101
0.033 -0.033 -0.036 -0.028 0.049 0.085 -0.048 -0.074 -0.028 0.113 0.037 0.015 -0.031 -0.008 -1.145 0.004
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.14920 12.14920 12.14920
Ewald 2496.81847 2556.72825 1622.65039 430.31081 -317.44459 170.08270
Hartree 3712.90860 3978.01152 3020.38756 345.65930 -378.07185 24.05698
E(xc) -383.27003 -384.28109 -383.92901 0.38943 0.24940 0.36535
Local -7264.76222 -7603.50946 -5690.42012 -770.87904 708.86675 -162.82699
n-local -103.76178 -111.58430 -113.84302 1.36947 4.78541 0.84700
augment 190.02725 191.29405 189.85430 -0.89689 -0.78981 -0.97710
Kinetic 1345.47836 1358.94651 1354.56339 2.64082 -14.24897 -23.34167
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 5.5878356 -2.2453142 11.4126936 8.5939041 3.3463354 8.2062687
in kB 2.6526529 -1.0658938 5.4178249 4.0796914 1.5885697 3.8956734
external PRESSURE = 2.3348613 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.104E+03 -.116E+03 0.178E+02 0.107E+03 0.119E+03 -.173E+02 -.316E+01 -.310E+01 -.122E+01 -.355E-03 -.523E-03 0.577E-03
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-.436E+02 0.846E+02 0.591E+01 0.444E+02 -.898E+02 -.611E+01 -.790E+00 0.532E+01 0.233E+00 0.734E-04 -.104E-03 -.366E-05
-.707E+02 -.378E+01 0.594E+02 0.734E+02 0.594E+01 -.635E+02 -.268E+01 -.216E+01 0.414E+01 0.915E-04 -.475E-06 -.469E-04
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0.690E+02 0.250E+02 0.483E+02 -.745E+02 -.238E+02 -.483E+02 0.551E+01 -.118E+01 0.219E-01 -.438E-04 -.778E-04 -.971E-04
0.459E+00 0.899E+02 0.324E+02 0.210E-01 -.954E+02 -.326E+02 -.489E+00 0.538E+01 0.213E+00 -.203E-04 -.122E-03 -.669E-04
0.190E+03 -.219E+03 0.529E+02 -.185E+03 0.215E+03 -.140E+02 -.268E+01 0.636E+01 -.369E+02 0.334E-03 0.132E-02 -.793E-03
-----------------------------------------------------------------------------------------------
-.246E+01 -.103E+02 0.350E+02 0.341E-12 -.853E-13 0.185E-12 0.243E+01 0.103E+02 -.350E+02 0.206E-02 -.614E-03 -.107E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.93160 7.81521 7.81418 0.115055 0.408224 -0.651289
9.03290 11.02716 5.76100 -15.579187 -8.263396 2.428130
5.98877 7.24669 7.99017 -0.429661 -0.015228 0.216097
8.73877 6.07753 6.96221 0.231074 0.143879 0.299796
9.86594 11.57798 6.37891 10.843824 5.669102 -1.896992
8.39473 10.93710 4.66823 -0.699570 -2.132552 -5.903739
8.98618 8.41135 9.71996 -0.134585 -0.306291 -0.172693
10.41051 8.85784 9.48674 0.176885 0.478873 0.102033
8.85708 7.30598 10.75882 -0.016560 0.379096 0.401907
5.63596 5.92461 8.47471 0.046547 0.044686 0.192193
5.02742 8.26645 8.40440 0.001256 -0.132014 0.332211
10.17719 5.80812 7.00720 -0.479718 -0.077298 -0.366313
8.11152 5.56248 5.76340 -0.036515 -0.029406 -0.098546
10.00626 11.55658 7.37700 0.468805 0.016146 3.687379
10.68833 10.85870 5.76074 1.794081 1.491535 1.569201
9.91610 12.55202 5.78229 1.592079 1.393466 1.378678
8.38766 11.89524 4.14400 -0.284351 0.854415 -1.099594
7.30882 10.42313 4.52196 2.068557 0.902641 0.632634
9.13652 10.21545 4.10058 -0.934064 0.465660 -1.077068
6.27948 9.82851 5.89564 -0.896441 -0.461144 -2.036391
7.47034 10.97419 6.52555 -0.130629 -2.663908 0.347642
11.07529 8.03860 9.18593 0.029369 -0.084916 -0.029348
10.48875 9.65509 8.72483 0.005659 -0.154562 0.111596
10.81070 9.27134 10.43650 0.053839 -0.056525 -0.145559
9.27781 7.68156 11.72396 -0.109358 -0.182279 -0.236227
9.41942 6.40771 10.49063 0.099372 -0.190558 -0.075719
7.81319 7.02287 10.95573 -0.010429 -0.035590 -0.032801
8.35630 9.26045 9.99175 -0.120533 0.271708 0.150881
6.39248 5.18752 8.17796 0.031155 -0.090302 -0.016255
5.53739 5.88864 9.58673 -0.001748 -0.035210 -0.113429
4.66142 5.61062 8.05936 -0.053717 -0.040604 -0.048014
4.02918 8.02547 8.00596 -0.162826 -0.054171 -0.047356
5.32606 9.25221 8.02097 -0.144455 -0.191695 0.096304
4.93164 8.32813 9.51289 -0.063244 -0.067003 -0.028339
10.61378 6.17198 7.93806 0.111238 0.088086 0.206763
10.33518 4.71142 6.95701 0.031415 0.074734 0.035995
10.72616 6.25460 6.15375 0.041571 -0.000082 0.022675
8.55587 5.96802 4.83127 0.002715 -0.017553 -0.017211
7.03806 5.79999 5.76627 -0.023560 -0.009135 -0.035686
8.22028 4.46240 5.72464 -0.007673 -0.049974 -0.012469
6.62807 9.87257 6.76274 2.574327 2.659144 1.928923
-----------------------------------------------------------------------------------
total drift: -0.025853 0.024433 0.016044
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -206.2187538905 eV
energy without entropy= -206.1474057295 energy(sigma->0) = -206.19497117
d Force = 0.3351429E+01[-0.796E+01, 0.147E+02] d Energy =-0.2449552E+01 0.580E+01
d Force = 0.1859314E+03[ 0.159E+03, 0.213E+03] d Ewald = 0.1675744E+03 0.184E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.280E+02 g(Stress)= 0.000E+00
retain information from N= 1 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 0.3861
eigenvalue spectrum of G is 0.3861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 1) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.9864905E+00 (-0.6210332E+02)
number of electron 98.0000014 magnetization
augmentation part 10.1753871 magnetization
free energy = -0.207205242044E+03 energy without entropy= -0.207217111022E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.3255212E+01 (-0.3807822E+01)
number of electron 98.0000013 magnetization
augmentation part 10.1998918 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6832
0.6832
free energy = -0.210460453855E+03 energy without entropy= -0.210472311823E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2972291E+00 (-0.1965220E+00)
number of electron 98.0000014 magnetization
augmentation part 10.1550075 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8199
0.8199 0.8199
free energy = -0.210163224754E+03 energy without entropy= -0.210159628825E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.4830742E-01 (-0.1356901E+00)
number of electron 98.0000013 magnetization
augmentation part 10.1770557 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0086
1.2967 1.2967 0.4323
free energy = -0.210211532171E+03 energy without entropy= -0.210224640289E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1881151E+00 (-0.5301303E-01)
number of electron 98.0000013 magnetization
augmentation part 10.1578631 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1184
1.9789 1.2456 0.8023 0.4466
free energy = -0.210023417094E+03 energy without entropy= -0.210042947536E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.6818932E-02 (-0.2148201E-01)
number of electron 98.0000014 magnetization
augmentation part 10.1204732 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0186
2.0430 1.2116 0.8276 0.5054 0.5054
free energy = -0.210030236026E+03 energy without entropy= -0.210002804728E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2415956E-02 (-0.2414104E-01)
number of electron 98.0000013 magnetization
augmentation part 10.1668011 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0878
1.7716 1.7716 1.0937 1.0937 0.3981 0.3981
free energy = -0.210027820070E+03 energy without entropy= -0.210059954939E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.6674836E-02 (-0.2072132E-02)
number of electron 98.0000013 magnetization
augmentation part 10.1572164 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1129
2.2801 1.5941 1.1321 1.1321 0.8451 0.4036 0.4036
free energy = -0.210021145234E+03 energy without entropy= -0.210034894222E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.1693962E-03 (-0.1852550E-02)
number of electron 98.0000014 magnetization
augmentation part 10.1439096 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1760
2.5368 1.5801 1.5801 1.0198 1.0198 0.8598 0.4058 0.4058
free energy = -0.210020975837E+03 energy without entropy= -0.210015552075E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 10) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1081995E-02 (-0.2581170E-03)
number of electron 98.0000013 magnetization
augmentation part 10.1475140 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1573
2.4421 1.6032 1.6032 1.0239 1.0239 0.9853 0.9229 0.4057 0.4057
free energy = -0.210022057833E+03 energy without entropy= -0.210022360359E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 11) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.5841494E-03 (-0.1402129E-03)
number of electron 98.0000013 magnetization
augmentation part 10.1506390 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1945
2.7425 1.7663 1.6147 1.0100 1.0100 1.0417 1.0417 0.9068 0.4058 0.4058
free energy = -0.210022641982E+03 energy without entropy= -0.210026845867E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 12) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.6648758E-03 (-0.5807312E-04)
number of electron 98.0000013 magnetization
augmentation part 10.1485833 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2816
2.6921 2.6921 1.4578 1.4578 1.0341 1.0341 1.0134 1.0134 0.8911 0.4058
0.4058
free energy = -0.210023306858E+03 energy without entropy= -0.210024201143E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 13) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.9361525E-03 (-0.1770572E-04)
number of electron 98.0000013 magnetization
augmentation part 10.1490904 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3239
3.5261 2.5455 1.5866 1.5866 1.0095 1.0095 1.0007 1.0007 0.9810 0.8294
0.4058 0.4058
free energy = -0.210024243010E+03 energy without entropy= -0.210025806109E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 14) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.3213912E-03 (-0.4107854E-05)
number of electron 98.0000013 magnetization
augmentation part 10.1488120 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4727
4.9648 2.5336 2.0582 1.7290 0.4058 0.4058 1.0901 1.0901 0.9816 0.9816
1.0889 0.8633 0.9523
free energy = -0.210024564401E+03 energy without entropy= -0.210025761493E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 15) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.3433227E-03 (-0.4063729E-05)
number of electron 98.0000013 magnetization
augmentation part 10.1486695 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4979
5.5966 2.5926 1.9348 1.9348 0.4058 0.4058 1.1422 1.1422 0.9455 0.9455
1.0784 1.0784 0.8842 0.8842
free energy = -0.210024907724E+03 energy without entropy= -0.210026000068E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 16) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.8463563E-04 (-0.5523719E-06)
number of electron 98.0000013 magnetization
augmentation part 10.1486681 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5546
6.1806 2.6057 2.0452 2.0452 0.4058 0.4058 1.3775 1.3775 1.1199 1.1199
0.9648 0.9648 0.8753 0.9155 0.9155
free energy = -0.210024992360E+03 energy without entropy= -0.210026074344E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 17) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.1089973E-03 (-0.1012029E-05)
number of electron 98.0000013 magnetization
augmentation part 10.1489088 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6541
7.2897 3.2140 2.4395 1.7836 1.7836 0.4058 0.4058 1.1836 1.1836 0.9858
0.9858 0.9866 0.9866 1.0558 0.8880 0.8880
free energy = -0.210025101357E+03 energy without entropy= -0.210026485938E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 18) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.4484498E-04 (-0.3074111E-06)
number of electron 98.0000013 magnetization
augmentation part 10.1488852 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6910
7.7422 3.3916 2.4865 1.9066 1.9066 1.3089 1.3089 0.4058 0.4058 1.0605
1.0605 0.9972 0.9972 0.8611 0.9827 0.9621 0.9621
free energy = -0.210025146202E+03 energy without entropy= -0.210026505346E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 19) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) :-0.2537472E-04 (-0.1326856E-06)
number of electron 98.0000013 magnetization
augmentation part 10.1488417 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7520
8.1549 4.1310 2.5969 2.1976 1.6160 1.6160 0.4058 0.4058 1.2577 1.2577
1.0413 1.0413 1.2094 0.9541 0.9541 0.8516 0.9220 0.9220
free energy = -0.210025171577E+03 energy without entropy= -0.210026490660E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 20) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.1284634E-04 (-0.7291855E-07)
number of electron 98.0000013 magnetization
augmentation part 10.1488566 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7732
8.3330 4.5398 2.5349 2.5349 1.9420 1.2818 1.2818 0.4058 0.4058 1.4627
1.0450 1.0450 1.1198 1.1198 0.9539 0.9539 0.9661 0.8820 0.8820
free energy = -0.210025184423E+03 energy without entropy= -0.210026513534E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 21) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.6436036E-05 (-0.4015895E-07)
number of electron 98.0000013 magnetization
augmentation part 10.1488566 magnetization
free energy = -0.210025190859E+03 energy without entropy= -0.210026492788E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.8187 2 -71.1715 3 -72.2869 4 -72.9230 5 -58.2024
6 -57.9075 7 -58.8732 8 -58.2832 9 -58.3905 10 -58.3662
11 -57.8580 12 -58.8221 13 -58.6685 14 -41.2831 15 -40.5473
16 -41.6875 17 -40.7301 18 -40.7498 19 -40.5353 20 -42.5410
21 -39.7440 22 -41.5481 23 -41.5404 24 -41.5425 25 -41.6458
26 -41.5772 27 -41.6311 28 -41.7532 29 -41.2406 30 -40.9649
31 -41.0044 32 -40.7178 33 -40.5006 34 -40.6904 35 -41.6838
36 -41.5454 37 -41.3908 38 -41.3017 39 -41.4847 40 -41.4242
41 -78.6583
E-fermi : -2.8912 XC(G=0): -1.3394 alpha+bet : -0.6947
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3701 2.00000
2 -25.3308 2.00000
3 -25.2632 2.00000
4 -25.2004 2.00000
5 -25.1399 2.00000
6 -22.3659 2.00000
7 -21.7970 2.00000
8 -21.1943 2.00000
9 -20.9060 2.00000
10 -19.3535 2.00000
11 -17.0939 2.00000
12 -16.8299 2.00000
13 -16.5179 2.00000
14 -16.2903 2.00000
15 -14.7331 2.00000
16 -14.1468 2.00000
17 -13.9419 2.00000
18 -12.9504 2.00000
19 -12.0414 2.00000
20 -11.0344 2.00000
21 -10.8190 2.00000
22 -10.7557 2.00000
23 -10.6468 2.00000
24 -10.5475 2.00000
25 -10.3713 2.00000
26 -10.2436 2.00000
27 -10.0855 2.00000
28 -10.0140 2.00000
29 -9.8046 2.00000
30 -9.7145 2.00000
31 -9.3723 2.00000
32 -9.2134 2.00000
33 -9.0569 2.00000
34 -8.9172 2.00000
35 -8.6597 2.00000
36 -8.5694 2.00000
37 -8.5172 2.00000
38 -8.3108 2.00000
39 -8.2686 2.00000
40 -8.1638 2.00000
41 -7.9315 2.00000
42 -7.2512 2.00000
43 -7.0610 2.00000
44 -6.3990 2.00000
45 -5.8701 2.00000
46 -4.9315 2.00000
47 -4.1480 2.00000
48 -4.0083 2.00000
49 -3.0340 1.92924
50 -2.7485 0.07076
51 -0.4620 -0.00000
52 -0.2056 -0.00000
53 -0.0854 -0.00000
54 0.1233 -0.00000
55 0.3227 -0.00000
56 0.3703 -0.00000
57 0.4996 -0.00000
58 0.5543 -0.00000
59 0.6021 -0.00000
60 0.6356 -0.00000
61 0.7244 -0.00000
62 0.8754 -0.00000
63 0.9242 -0.00000
64 1.0537 -0.00000
65 1.0691 -0.00000
66 1.1436 -0.00000
67 1.2106 -0.00000
68 1.2452 -0.00000
69 1.2937 -0.00000
70 1.3354 -0.00000
71 1.3781 -0.00000
72 1.4518 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-24.903 -0.004 -0.023 0.049 0.013 7.496 0.002 0.011
-0.004 -24.969 0.029 0.021 -0.047 0.002 7.527 -0.014
-0.023 0.029 -24.938 0.002 -0.045 0.011 -0.014 7.513
0.049 0.021 0.002 -24.881 -0.002 -0.023 -0.010 -0.001
0.013 -0.047 -0.045 -0.002 -24.900 -0.006 0.022 0.021
7.496 0.002 0.011 -0.023 -0.006 2.441 -0.001 -0.005
0.002 7.527 -0.014 -0.010 0.022 -0.001 2.429 0.006
0.011 -0.014 7.513 -0.001 0.021 -0.005 0.006 2.437
-0.023 -0.010 -0.001 7.485 0.001 0.010 0.005 0.000
-0.006 0.022 0.021 0.001 7.494 0.001 -0.010 -0.010
0.002 0.004 -0.000 0.000 0.003 -0.001 -0.005 0.006
-0.005 -0.011 0.002 -0.000 -0.009 0.003 0.010 -0.009
-0.002 -0.007 -0.002 0.000 -0.004 -0.001 0.007 0.003
0.000 0.004 -0.007 -0.002 0.000 -0.002 -0.008 0.004
0.004 0.000 0.001 -0.006 -0.002 -0.006 -0.002 -0.001
-0.003 -0.011 -0.003 0.001 -0.006 -0.002 0.011 0.005
0.001 0.006 -0.011 -0.002 0.001 -0.003 -0.013 0.006
0.005 0.001 0.003 -0.010 -0.005 -0.010 -0.003 -0.002
total augmentation occupancy for first ion, spin component: 1
2.001 -0.001 -0.001 0.001 0.000 0.008 -0.003 -0.002 0.003 0.006 0.005 0.003 0.069 0.055 -0.083 -0.040
-0.001 2.001 0.000 0.000 -0.001 -0.003 0.006 0.001 0.001 -0.004 0.006 0.009 -0.010 -0.004 0.055 0.008
-0.001 0.000 2.002 0.001 -0.001 -0.002 0.001 0.009 0.004 -0.004 0.001 -0.003 0.058 0.094 0.063 -0.033
0.001 0.000 0.001 2.001 -0.000 0.003 0.001 0.004 0.009 0.000 -0.002 -0.000 0.055 0.092 0.079 -0.034
0.000 -0.001 -0.001 -0.000 2.001 0.006 -0.004 -0.004 0.000 0.011 0.007 0.007 0.016 0.043 -0.083 -0.009
0.008 -0.003 -0.002 0.003 0.006 0.065 -0.016 0.000 0.015 0.049 0.023 -0.002 0.105 0.167 -0.264 -0.029
-0.003 0.006 0.001 0.001 -0.004 -0.016 0.039 0.006 0.001 -0.015 0.060 0.007 -0.131 -0.059 0.167 0.041
-0.002 0.001 0.009 0.004 -0.004 0.000 0.006 0.047 0.022 -0.008 -0.003 -0.008 0.197 0.144 0.245 -0.055
0.003 0.001 0.004 0.009 0.000 0.015 0.001 0.022 0.073 -0.000 0.008 0.000 0.173 0.147 0.115 -0.048
0.006 -0.004 -0.004 0.000 0.011 0.049 -0.015 -0.008 -0.000 0.077 0.053 0.001 0.097 0.110 -0.341 -0.029
0.005 0.006 0.001 -0.002 0.007 0.023 0.060 -0.003 0.008 0.053 1.755 0.058 -0.248 0.231 0.008 0.149
0.003 0.009 -0.003 -0.000 0.007 -0.002 0.007 -0.008 0.000 0.001 0.058 0.010 -0.075 0.009 -0.041 0.024
0.069 -0.010 0.058 0.055 0.016 0.105 -0.131 0.197 0.173 0.097 -0.248 -0.075 2.523 0.863 0.156 -0.749
0.055 -0.004 0.094 0.092 0.043 0.167 -0.059 0.144 0.147 0.110 0.231 0.009 0.863 2.427 0.016 -0.292
-0.083 0.055 0.063 0.079 -0.083 -0.264 0.167 0.245 0.115 -0.341 0.008 -0.041 0.156 0.016 3.618 -0.012
-0.040 0.008 -0.033 -0.034 -0.009 -0.029 0.041 -0.055 -0.048 -0.029 0.149 0.024 -0.749 -0.292 -0.012 0.242
-0.034 0.000 -0.056 -0.054 -0.026 -0.049 0.016 -0.043 -0.040 -0.037 -0.090 -0.002 -0.292 -0.627 -0.009 0.098
0.048 -0.034 -0.038 -0.045 0.050 0.083 -0.048 -0.070 -0.028 0.107 0.033 0.013 -0.013 -0.008 -1.091 -0.001
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.14920 12.14920 12.14920
Ewald 2434.45111 2563.62812 1603.34581 389.13582 -383.32021 43.58236
Hartree 3679.74883 3965.66900 3015.93941 339.81845 -402.47446 -13.11918
E(xc) -382.06454 -382.90667 -382.70262 0.29255 0.07073 -0.00506
Local -7177.30660 -7591.55806 -5672.92873 -731.59961 788.78327 -16.82434
n-local -102.22300 -109.60354 -111.67384 2.00014 4.77544 1.65765
augment 190.54087 191.75612 190.25820 -0.71668 -0.86170 -0.85490
Kinetic 1337.39486 1342.40867 1346.15111 3.25390 -8.71984 -16.20729
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.3092655 -8.4571525 0.5385482 2.1845646 -1.7467745 -1.7707552
in kB -3.4698487 -4.0147727 0.2556592 1.0370548 -0.8292274 -0.8406115
external PRESSURE = -2.4096541 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.102E+03 -.113E+03 0.221E+02 0.105E+03 0.115E+03 -.192E+02 -.296E+01 -.718E+00 -.345E+01 -.924E-03 -.443E-03 0.702E-03
-.611E+02 -.105E+03 0.223E+01 0.581E+02 0.931E+02 0.221E+02 0.347E+01 0.134E+02 -.148E+02 0.266E-03 -.211E-04 -.779E-04
0.225E+03 0.785E+02 0.281E+02 -.221E+03 -.770E+02 -.433E+02 -.413E+01 -.132E+01 0.152E+02 -.328E-03 -.156E-04 0.822E-04
-.762E+02 0.204E+03 0.463E+02 0.666E+02 -.205E+03 -.305E+02 0.941E+01 0.117E+01 -.158E+02 -.141E-04 -.280E-03 -.589E-05
-.163E+03 -.151E+03 -.227E+02 0.164E+03 0.150E+03 0.227E+02 -.345E+01 -.444E+01 -.237E+01 -.206E-03 -.190E-03 -.259E-03
0.329E+02 -.753E+02 0.262E+03 -.341E+02 0.754E+02 -.268E+03 0.742E+00 -.924E+00 0.226E+01 0.263E-03 0.343E-04 0.288E-03
-.424E+02 -.800E+02 -.156E+03 0.426E+02 0.800E+02 0.155E+03 -.311E+00 0.273E+00 0.154E+00 0.572E-05 0.133E-03 0.243E-03
-.205E+03 -.874E+02 -.829E+02 0.205E+03 0.876E+02 0.827E+02 -.324E+00 -.365E+00 0.245E+00 0.236E-03 0.176E-03 0.768E-04
-.271E+02 0.888E+02 -.228E+03 0.271E+02 -.892E+02 0.228E+03 0.343E-01 0.170E+00 -.402E+00 -.805E-04 -.140E-03 0.208E-03
0.160E+03 0.226E+03 -.807E+02 -.161E+03 -.229E+03 0.817E+02 0.989E+00 0.275E+01 -.110E+01 -.119E-03 -.317E-04 0.941E-04
0.254E+03 -.102E+03 -.816E+02 -.256E+03 0.106E+03 0.819E+02 0.178E+01 -.409E+01 -.213E+00 -.211E-03 0.943E-04 0.470E-04
-.239E+03 0.131E+03 0.332E+02 0.242E+03 -.131E+03 -.336E+02 -.317E+01 0.711E+00 0.473E+00 0.305E-03 -.601E-04 -.492E-04
0.468E+02 0.166E+03 0.219E+03 -.483E+02 -.167E+03 -.222E+03 0.149E+01 0.117E+01 0.299E+01 -.155E-03 -.615E-04 -.293E-03
-.256E+02 -.315E+02 -.575E+02 0.255E+02 0.314E+02 0.622E+02 0.374E+00 0.772E+00 -.539E+01 -.142E-04 -.471E-05 -.104E-03
-.704E+02 0.122E+02 0.317E+02 0.730E+02 -.135E+02 -.326E+02 -.222E+01 0.332E+01 0.225E+01 -.791E-04 0.452E-04 -.134E-04
-.195E+02 -.798E+02 0.290E+02 0.192E+02 0.871E+02 -.326E+02 0.950E+00 -.528E+01 0.344E+01 -.801E-05 -.941E-04 -.150E-04
0.485E+01 -.707E+02 0.573E+02 -.497E+01 0.759E+02 -.601E+02 -.176E-01 -.489E+01 0.198E+01 0.409E-04 -.443E-04 0.545E-04
0.594E+02 0.332E+01 0.541E+02 -.632E+02 -.502E+01 -.550E+02 0.449E+01 0.202E+01 0.211E-01 0.628E-04 0.282E-04 0.303E-04
-.439E+02 0.262E+02 0.692E+02 0.473E+02 -.295E+02 -.728E+02 -.360E+01 0.329E+01 0.190E+01 0.242E-05 0.478E-04 0.644E-04
0.704E+02 -.111E+02 0.947E+02 -.723E+02 0.103E+02 -.984E+02 0.270E+01 0.635E+00 0.587E+01 -.104E-04 0.320E-04 -.195E-04
0.177E+02 -.760E+02 -.752E+01 -.159E+02 0.753E+02 0.732E+01 0.574E-01 -.134E+01 -.348E+00 0.754E-04 0.293E-04 -.655E-04
-.803E+02 0.316E+02 -.265E+01 0.835E+02 -.355E+02 0.120E+01 -.331E+01 0.401E+01 0.148E+01 0.228E-04 0.145E-04 0.445E-05
-.458E+02 -.592E+02 0.177E+02 0.462E+02 0.633E+02 -.216E+02 -.438E+00 -.399E+01 0.387E+01 0.288E-04 0.464E-04 -.225E-05
-.533E+02 -.378E+02 -.680E+02 0.554E+02 0.398E+02 0.726E+02 -.199E+01 -.200E+01 -.463E+01 0.139E-04 0.294E-04 0.124E-04
-.269E+02 -.820E+01 -.879E+02 0.290E+02 0.995E+01 0.927E+02 -.204E+01 -.175E+01 -.469E+01 -.376E-05 0.550E-06 0.124E-04
-.422E+02 0.707E+02 -.310E+02 0.449E+02 -.751E+02 0.297E+02 -.275E+01 0.449E+01 0.130E+01 -.109E-04 -.130E-04 0.183E-04
0.515E+02 0.299E+02 -.612E+02 -.567E+02 -.314E+02 0.622E+02 0.522E+01 0.149E+01 -.100E+01 -.313E-04 -.148E-04 0.108E-04
0.295E+02 -.740E+02 -.573E+02 -.326E+02 0.783E+02 0.587E+02 0.315E+01 -.433E+01 -.140E+01 -.480E-04 0.766E-04 0.453E-04
-.495E+01 0.876E+02 -.503E+00 0.875E+01 -.914E+02 -.998E+00 -.381E+01 0.380E+01 0.152E+01 -.252E-04 0.216E-04 0.173E-04
0.343E+02 0.381E+02 -.807E+02 -.348E+02 -.384E+02 0.860E+02 0.496E+00 0.202E+00 -.526E+01 -.758E-05 0.187E-04 0.842E-05
0.816E+02 0.510E+02 0.157E+02 -.863E+02 -.525E+02 -.178E+02 0.473E+01 0.154E+01 0.204E+01 -.695E-05 0.298E-04 0.531E-05
0.959E+02 0.444E+00 0.156E+02 -.101E+03 -.157E+01 -.176E+02 0.485E+01 0.109E+01 0.199E+01 0.609E-05 0.152E-04 -.822E-06
0.470E+02 -.708E+02 -.239E+01 -.455E+02 0.758E+02 0.296E+00 -.157E+01 -.518E+01 0.213E+01 -.475E-04 0.665E-05 0.567E-05
0.477E+02 -.203E+02 -.817E+02 -.482E+02 0.206E+02 0.872E+02 0.494E+00 -.377E+00 -.525E+01 -.138E-04 0.124E-05 -.168E-04
-.706E+02 0.135E+02 -.440E+02 0.729E+02 -.118E+02 0.485E+02 -.228E+01 -.176E+01 -.464E+01 0.281E-04 0.392E-06 0.832E-06
-.440E+02 0.846E+02 0.562E+01 0.448E+02 -.900E+02 -.580E+01 -.863E+00 0.534E+01 0.189E+00 0.283E-04 0.931E-05 -.194E-04
-.711E+02 -.383E+01 0.591E+02 0.739E+02 0.601E+01 -.632E+02 -.274E+01 -.218E+01 0.410E+01 0.373E-04 0.630E-06 -.328E-04
-.211E+02 0.380E+01 0.907E+02 0.232E+02 -.185E+01 -.953E+02 -.212E+01 -.196E+01 0.454E+01 -.416E-05 0.469E-05 -.404E-04
0.689E+02 0.251E+02 0.481E+02 -.745E+02 -.239E+02 -.481E+02 0.551E+01 -.118E+01 0.194E-01 -.349E-04 0.104E-04 -.267E-04
0.473E+00 0.899E+02 0.323E+02 0.125E-01 -.953E+02 -.325E+02 -.487E+00 0.539E+01 0.213E+00 -.348E-05 0.254E-04 -.268E-04
0.204E+03 -.216E+03 0.425E+02 -.201E+03 0.215E+03 -.117E+02 -.365E+01 0.230E+01 -.323E+02 -.592E-04 0.531E-03 -.105E-03
-----------------------------------------------------------------------------------------------
-.272E+01 -.113E+02 0.428E+02 -.284E-12 0.171E-12 -.853E-13 0.271E+01 0.113E+02 -.428E+02 -.102E-02 0.484E-04 0.857E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.93374 7.82281 7.80205 -0.163548 0.694325 -0.577519
8.74272 10.87325 5.80622 0.469216 1.957647 9.551480
5.98077 7.24641 7.99420 0.062605 0.107402 0.048560
8.74308 6.08020 6.96780 -0.215121 0.160562 -0.028045
10.06791 11.68357 6.34358 -2.248055 -5.606862 -2.340794
8.38170 10.89738 4.55827 -0.535257 -0.805419 -3.945793
8.98368 8.40565 9.71674 -0.141401 0.262722 -0.203523
10.41381 8.86676 9.48864 0.044499 -0.121725 -0.019636
8.85677 7.31304 10.76631 -0.023171 -0.244821 -0.156267
5.63683 5.92545 8.47829 0.008259 -0.115860 -0.022718
5.02744 8.26399 8.41059 -0.250594 -0.037735 0.076133
10.16825 5.80668 7.00038 0.101499 0.169143 0.168314
8.11084 5.56193 5.76156 -0.008752 0.025607 0.028668
10.01499 11.55688 7.44568 0.333536 0.615106 -0.703117
10.72174 10.88649 5.78997 0.292236 1.947847 1.302032
9.94576 12.57798 5.80797 0.581801 1.976196 -0.160779
8.38236 11.91116 4.12352 -0.139535 0.350039 -0.836402
7.34735 10.43994 4.53375 0.639529 0.314927 -0.861669
9.11912 10.22412 4.08052 -0.196552 0.016732 -1.729663
6.26278 9.81992 5.85771 0.841042 -0.140196 2.200735
7.46791 10.92458 6.53202 1.913591 -2.020443 -0.543007
11.07584 8.03702 9.18538 -0.058824 0.084104 0.032506
10.48885 9.65221 8.72691 0.005941 0.038920 -0.045517
10.81170 9.27029 10.43379 0.099103 0.044653 0.048154
9.27578 7.67816 11.71956 0.021501 0.003607 0.060994
9.42127 6.40417 10.48922 -0.072396 0.095681 0.045585
7.81299 7.02221 10.95512 0.002686 -0.010068 -0.005076
8.35406 9.26551 9.99456 0.017692 0.039644 0.041661
6.39306 5.18584 8.17765 -0.014693 -0.024674 0.013252
5.53735 5.88798 9.58462 -0.007443 -0.038982 0.032292
4.66042 5.60987 8.05847 0.030000 -0.017100 0.003744
4.02615 8.02446 8.00508 -0.057450 -0.032342 0.030191
5.32337 9.24864 8.02277 -0.059432 -0.137067 0.039891
4.93046 8.32688 9.51237 -0.074043 -0.070340 0.152484
10.61585 6.17362 7.94191 -0.050160 -0.057678 -0.157271
10.33576 4.71282 6.95768 -0.025937 0.016169 0.007135
10.72694 6.25460 6.15417 0.009579 -0.002920 -0.016273
8.55592 5.96770 4.83095 0.005580 -0.011371 -0.006557
7.03762 5.79982 5.76560 -0.021577 -0.009486 -0.030843
8.22014 4.46147 5.72441 -0.001586 -0.013085 0.013144
6.67602 9.92210 6.79867 -1.114366 0.597136 -1.506487
-----------------------------------------------------------------------------------
total drift: -0.011168 0.000067 0.017961
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -210.0251908592 eV
energy without entropy= -210.0264927879 energy(sigma->0) = -210.02562484
d Force = 0.5221267E+01[-0.372E+00, 0.108E+02] d Energy = 0.3806437E+01 0.141E+01
d Force = 0.7562935E+02[ 0.580E+02, 0.932E+02] d Ewald = 0.7477209E+02 0.857E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.910E+01 g(Stress)= 0.000E+00
retain information from N= 2 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 0.2190
eigenvalue spectrum of G is 0.2190 0.2190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 1) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.5986398E+00 (-0.2494597E+02)
number of electron 97.9999968 magnetization
augmentation part 10.1476718 magnetization
free energy = -0.210623824262E+03 energy without entropy= -0.210671079196E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 2) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1275239E+01 (-0.1767175E+01)
number of electron 97.9999973 magnetization
augmentation part 10.2011673 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6669
0.6669
free energy = -0.211899063749E+03 energy without entropy= -0.211922686957E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 3) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.3513736E+00 (-0.1209241E+00)
number of electron 97.9999971 magnetization
augmentation part 10.1825820 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8081
0.8081 0.8081
free energy = -0.211547690099E+03 energy without entropy= -0.211568005194E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 4) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.3190599E-01 (-0.3263598E-01)
number of electron 97.9999970 magnetization
augmentation part 10.1726286 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0777
0.8536 1.1897 1.1897
free energy = -0.211515784109E+03 energy without entropy= -0.211565161805E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 5) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.3344694E-01 (-0.4194999E-01)
number of electron 97.9999973 magnetization
augmentation part 10.1749104 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1041
1.4804 1.4804 0.7278 0.7278
free energy = -0.211549231044E+03 energy without entropy= -0.211563209521E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 6) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.4037414E-01 (-0.5937270E-01)
number of electron 97.9999969 magnetization
augmentation part 10.1516563 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0496
2.0021 1.1967 0.8381 0.8381 0.3731
free energy = -0.211508856902E+03 energy without entropy= -0.211547042290E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 7) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.5380315E-02 (-0.1189827E-01)
number of electron 97.9999971 magnetization
augmentation part 10.1702994 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0082
2.3166 0.8794 0.8794 0.9671 0.6674 0.3395
free energy = -0.211503476587E+03 energy without entropy= -0.211552686234E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 8) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1239188E-02 (-0.6151480E-03)
number of electron 97.9999971 magnetization
augmentation part 10.1662857 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0541
2.3300 1.1725 1.1725 0.8267 0.8267 0.7172 0.3333
free energy = -0.211504715775E+03 energy without entropy= -0.211552299322E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 9) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.4176517E-03 (-0.2326721E-03)
number of electron 97.9999971 magnetization
augmentation part 10.1666009 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1148
2.5118 1.3828 1.3828 0.8496 0.8496 0.8055 0.8055 0.3312
free energy = -0.211505133426E+03 energy without entropy= -0.211553323033E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 10) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.3080509E-03 (-0.1120810E-03)
number of electron 97.9999971 magnetization
augmentation part 10.1656283 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1709
2.5274 2.0866 1.2377 0.8923 0.8923 0.9528 0.8091 0.8091 0.3306
free energy = -0.211505441477E+03 energy without entropy= -0.211552935733E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 11) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.4960845E-03 (-0.6331430E-04)
number of electron 97.9999971 magnetization
augmentation part 10.1668472 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1659
2.6728 2.1189 1.1529 1.0131 1.0131 0.8758 0.8758 0.8030 0.8030 0.3305
free energy = -0.211505937562E+03 energy without entropy= -0.211554051418E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 12) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.2786925E-03 (-0.9672624E-05)
number of electron 97.9999971 magnetization
augmentation part 10.1664354 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2370
2.4706 2.4706 1.7796 1.2924 0.9045 0.9045 0.9049 0.9049 0.8223 0.8223
0.3305
free energy = -0.211506216254E+03 energy without entropy= -0.211554100826E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 13) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.5613009E-03 (-0.2209194E-04)
number of electron 97.9999971 magnetization
augmentation part 10.1657470 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3619
3.9853 2.5826 1.6020 1.6020 0.9257 0.9257 0.8821 0.8821 0.8935 0.8653
0.8653 0.3305
free energy = -0.211506777555E+03 energy without entropy= -0.211554325884E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 14) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1981338E-03 (-0.8431252E-05)
number of electron 97.9999971 magnetization
augmentation part 10.1661743 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4147
4.6833 2.5122 1.7870 1.7870 0.9070 0.9070 1.0125 1.0125 0.8294 0.8294
0.8969 0.8969 0.3305
free energy = -0.211506975689E+03 energy without entropy= -0.211554757291E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 15) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.1326917E-03 (-0.1073520E-05)
number of electron 97.9999971 magnetization
augmentation part 10.1662674 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5179
5.7622 2.3457 2.2121 1.9788 1.1503 1.1503 0.9301 0.9301 0.9266 0.9266
0.9172 0.8448 0.8448 0.3305
free energy = -0.211507108380E+03 energy without entropy= -0.211554899246E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 16) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.8808125E-04 (-0.9605565E-06)
number of electron 97.9999971 magnetization
augmentation part 10.1661692 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6018
6.8035 2.7417 2.3729 1.6385 1.4506 0.3305 1.2063 1.2063 0.9157 0.9157
1.0237 0.8531 0.8531 0.8574 0.8574
free energy = -0.211507196462E+03 energy without entropy= -0.211554929424E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 17) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) :-0.4499377E-04 (-0.3696377E-06)
number of electron 97.9999971 magnetization
augmentation part 10.1661788 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6755
7.5555 2.9979 2.4661 1.8667 1.8667 0.3305 1.2405 1.2405 0.9188 0.9188
0.8564 0.8564 0.9768 0.9768 0.8695 0.8695
free energy = -0.211507241455E+03 energy without entropy= -0.211554992912E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 18) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.2220573E-04 (-0.1985878E-06)
number of electron 97.9999971 magnetization
augmentation part 10.1662029 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7132
7.8977 3.5406 2.4742 1.9801 1.9801 0.3305 1.3101 1.3101 0.9188 0.9188
0.8663 0.8663 1.0480 1.0480 0.8594 0.8594 0.9164
free energy = -0.211507263661E+03 energy without entropy= -0.211555034406E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 19) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.9230904E-05 (-0.7403287E-07)
number of electron 97.9999971 magnetization
augmentation part 10.1662029 magnetization
free energy = -0.211507272892E+03 energy without entropy= -0.211555039096E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.8935 2 -71.1721 3 -72.3033 4 -72.9646 5 -57.9712
6 -57.9323 7 -58.9036 8 -58.2625 9 -58.3985 10 -58.3780
11 -57.8517 12 -58.8455 13 -58.6968 14 -40.7605 15 -41.0430
16 -40.2545 17 -40.9322 18 -41.0527 19 -40.9758 20 -43.4136
21 -39.7023 22 -41.5842 23 -41.4548 24 -41.5033 25 -41.6043
26 -41.6545 27 -41.6420 28 -41.8062 29 -41.2634 30 -40.9643
31 -41.0328 32 -40.7499 33 -40.4790 34 -40.6800 35 -41.7915
36 -41.5499 37 -41.4187 38 -41.3242 39 -41.5079 40 -41.4432
41 -78.4444
E-fermi : -2.9811 XC(G=0): -1.3297 alpha+bet : -0.6947
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4371 2.00000
2 -25.3992 2.00000
3 -25.3325 2.00000
4 -25.2694 2.00000
5 -25.2105 2.00000
6 -22.6781 2.00000
7 -21.8049 2.00000
8 -21.1720 2.00000
9 -20.1965 2.00000
10 -19.3328 2.00000
11 -17.1231 2.00000
12 -16.8115 2.00000
13 -16.5152 2.00000
14 -16.1691 2.00000
15 -14.7624 2.00000
16 -14.1692 2.00000
17 -13.9612 2.00000
18 -13.2635 2.00000
19 -12.0530 2.00000
20 -11.0214 2.00000
21 -10.7674 2.00000
22 -10.7544 2.00000
23 -10.5901 2.00000
24 -10.5069 2.00000
25 -10.3583 2.00000
26 -10.0950 2.00000
27 -10.0100 2.00000
28 -9.8525 2.00000
29 -9.7704 2.00000
30 -9.7540 2.00000
31 -9.3976 2.00000
32 -9.2066 2.00000
33 -9.0713 2.00000
34 -8.9480 2.00000
35 -8.6353 2.00000
36 -8.6142 2.00000
37 -8.5342 2.00000
38 -8.2846 2.00000
39 -8.2181 2.00000
40 -8.1775 2.00000
41 -7.6111 2.00000
42 -7.1941 2.00000
43 -7.1010 2.00000
44 -6.4375 2.00000
45 -5.9366 2.00000
46 -4.9565 2.00000
47 -4.4197 2.00000
48 -4.1587 2.00000
49 -3.2010 2.06524
50 -2.7611 -0.06524
51 -0.4551 -0.00000
52 -0.1662 -0.00000
53 -0.0053 -0.00000
54 0.1470 -0.00000
55 0.3082 -0.00000
56 0.3811 -0.00000
57 0.5480 -0.00000
58 0.5554 -0.00000
59 0.6174 -0.00000
60 0.6459 -0.00000
61 0.7805 -0.00000
62 0.8796 -0.00000
63 1.0048 -0.00000
64 1.0776 -0.00000
65 1.0845 -0.00000
66 1.1765 -0.00000
67 1.2015 -0.00000
68 1.2482 -0.00000
69 1.3116 -0.00000
70 1.3633 -0.00000
71 1.4062 -0.00000
72 1.5017 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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 12.14920 12.14920 12.14920
Ewald 2500.12295 2565.91554 1538.39182 414.29882 -379.06552 31.52237
Hartree 3698.86204 3973.66454 2993.43208 348.99354 -410.54629 -10.63540
E(xc) -381.97244 -383.01477 -383.01856 0.37595 0.08879 -0.05226
Local -7252.32015 -7603.46524 -5592.75051 -763.59491 797.45228 -10.42269
n-local -104.08198 -111.02978 -111.97365 1.66072 3.99472 1.41663
augment 190.76295 192.20972 190.48253 -0.71101 -0.93291 -0.83904
Kinetic 1333.24944 1344.66977 1345.45447 2.51403 -8.05771 -13.20677
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2279981 -8.9010096 -7.8326267 3.5371488 2.9333613 -2.2171466
in kB -1.5323927 -4.2254802 -3.7182984 1.6791525 1.3925229 -1.0525221
external PRESSURE = -3.1587238 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.100E+03 -.115E+03 0.267E+02 0.103E+03 0.115E+03 -.230E+02 -.284E+01 -.127E-01 -.426E+01 -.741E-04 0.525E-03 0.354E-03
-.214E+02 -.110E+03 0.291E+02 0.943E+01 0.984E+02 -.182E+02 0.858E+01 0.108E+02 -.123E+02 0.546E-05 0.849E-04 0.262E-03
0.225E+03 0.796E+02 0.262E+02 -.221E+03 -.782E+02 -.410E+02 -.403E+01 -.132E+01 0.149E+02 0.298E-03 0.208E-03 0.108E-04
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0.182E+02 -.686E+02 0.223E+03 -.179E+02 0.686E+02 -.223E+03 0.644E+00 -.920E-01 0.337E+01 -.856E-04 -.144E-07 -.235E-03
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0.734E+02 -.928E+01 0.104E+03 -.778E+02 0.761E+01 -.114E+03 0.363E+01 0.105E+01 0.818E+01 -.653E-05 -.712E-05 0.616E-04
0.213E+02 -.718E+02 -.534E+01 -.198E+02 0.715E+02 0.574E+01 0.602E+00 -.108E+01 -.380E+00 -.805E-04 -.300E-04 0.768E-04
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0.515E+02 0.298E+02 -.611E+02 -.568E+02 -.313E+02 0.622E+02 0.524E+01 0.146E+01 -.102E+01 0.166E-04 0.636E-04 0.183E-04
0.296E+02 -.737E+02 -.578E+02 -.329E+02 0.783E+02 0.593E+02 0.320E+01 -.438E+01 -.145E+01 0.222E-04 -.665E-05 0.168E-04
-.517E+01 0.875E+02 -.529E+00 0.903E+01 -.914E+02 -.994E+00 -.384E+01 0.381E+01 0.152E+01 -.588E-05 0.668E-04 0.521E-05
0.342E+02 0.380E+02 -.805E+02 -.347E+02 -.383E+02 0.858E+02 0.494E+00 0.192E+00 -.524E+01 -.703E-06 0.427E-04 0.278E-04
0.816E+02 0.509E+02 0.157E+02 -.863E+02 -.525E+02 -.178E+02 0.475E+01 0.154E+01 0.204E+01 -.386E-04 0.276E-04 -.174E-05
0.960E+02 0.635E+00 0.157E+02 -.101E+03 -.179E+01 -.177E+02 0.490E+01 0.110E+01 0.202E+01 -.195E-04 -.638E-05 -.262E-04
0.468E+02 -.706E+02 -.265E+01 -.452E+02 0.757E+02 0.531E+00 -.160E+01 -.519E+01 0.215E+01 0.509E-04 0.364E-04 -.792E-05
0.474E+02 -.201E+02 -.817E+02 -.480E+02 0.204E+02 0.871E+02 0.470E+00 -.373E+00 -.523E+01 0.416E-04 0.160E-04 0.348E-04
-.707E+02 0.135E+02 -.444E+02 0.730E+02 -.117E+02 0.492E+02 -.235E+01 -.179E+01 -.477E+01 -.105E-04 0.812E-04 0.304E-04
-.437E+02 0.845E+02 0.572E+01 0.445E+02 -.897E+02 -.591E+01 -.840E+00 0.530E+01 0.209E+00 0.186E-06 0.787E-04 0.174E-05
-.709E+02 -.358E+01 0.592E+02 0.737E+02 0.573E+01 -.633E+02 -.272E+01 -.215E+01 0.412E+01 -.234E-05 0.504E-04 0.227E-04
-.211E+02 0.391E+01 0.907E+02 0.232E+02 -.198E+01 -.953E+02 -.212E+01 -.195E+01 0.453E+01 -.147E-04 0.412E-04 0.193E-04
0.689E+02 0.252E+02 0.481E+02 -.745E+02 -.240E+02 -.481E+02 0.551E+01 -.117E+01 0.242E-01 -.580E-06 0.594E-04 0.229E-04
0.404E+00 0.899E+02 0.322E+02 0.833E-01 -.952E+02 -.324E+02 -.484E+00 0.538E+01 0.217E+00 -.121E-04 0.690E-04 -.356E-05
0.208E+03 -.214E+03 0.411E+02 -.203E+03 0.215E+03 -.436E+01 -.467E+01 -.394E+00 -.348E+02 -.111E-03 -.148E-03 0.427E-03
-----------------------------------------------------------------------------------------------
-.560E+01 -.129E+02 0.400E+02 0.142E-12 -.853E-13 -.321E-12 0.560E+01 0.130E+02 -.400E+02 -.463E-03 0.306E-02 0.216E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.93023 7.83668 7.79087 -0.138906 0.781135 -0.548736
8.77008 10.92302 6.00057 -3.342698 -0.388416 -1.390695
5.98255 7.24864 7.99495 -0.031757 0.059918 0.081462
8.73838 6.08336 6.96688 -0.034262 0.241140 0.069575
10.00922 11.56144 6.29742 -2.041318 1.224147 0.002948
8.37145 10.88317 4.48355 0.935888 -0.100357 3.381451
8.98091 8.41142 9.71274 -0.031961 -0.049180 -0.160306
10.41452 8.86370 9.48812 -0.026135 0.179608 -0.010992
8.85631 7.30756 10.76263 -0.074815 0.184476 -0.022712
5.63695 5.92300 8.47760 0.060186 0.029540 0.024781
5.02227 8.26336 8.41178 -0.051871 -0.040936 0.128312
10.17089 5.81026 7.00427 -0.160658 0.004205 -0.150009
8.11070 5.56249 5.76227 -0.030260 0.007278 -0.037061
10.02134 11.56955 7.42699 0.781357 0.386951 -0.932818
10.72574 10.92499 5.81506 1.600015 0.021715 -0.037489
9.95596 12.61718 5.80309 0.797600 -0.884803 0.904234
8.37980 11.91741 4.10751 0.021402 -0.017458 -0.395632
7.35820 10.44542 4.51525 0.356209 0.121444 -0.635982
9.11613 10.22394 4.04604 0.015785 -0.094040 -0.942262
6.28115 9.81755 5.90544 -0.813447 -0.624612 -1.371205
7.50754 10.88591 6.52042 2.085470 -1.393738 0.023286
11.07459 8.03886 9.18608 0.011157 -0.046212 -0.004053
10.48897 9.65319 8.72584 0.011768 -0.026342 0.019037
10.81369 9.27127 10.43494 0.049095 -0.006606 -0.028614
9.27634 7.67844 11.72109 -0.047773 -0.056053 -0.122936
9.41966 6.40636 10.49025 0.036713 -0.090406 -0.039176
7.81306 7.02204 10.95505 -0.030672 -0.041518 -0.010515
8.35456 9.26602 9.99525 -0.048305 0.146945 0.070772
6.39272 5.18544 8.17794 0.021948 -0.062215 -0.002464
5.53720 5.88722 9.58541 -0.000370 -0.040036 -0.016805
4.66110 5.60956 8.05860 0.007054 -0.018438 -0.017419
4.02515 8.02385 8.00576 -0.138590 -0.059133 -0.002582
5.32230 9.24602 8.02348 -0.076251 -0.095509 0.027815
4.92901 8.32551 9.51554 -0.080422 -0.074516 0.094790
10.61469 6.17233 7.93843 0.044756 0.046206 0.077386
10.33519 4.71306 6.95779 -0.049060 0.107615 0.023414
10.72709 6.25454 6.15381 0.003531 0.001134 0.015559
8.55603 5.96748 4.83083 0.000262 -0.019047 -0.003706
7.03721 5.79964 5.76500 -0.022730 -0.015689 -0.036605
8.22011 4.46126 5.72470 0.002532 0.011466 0.026666
6.65010 9.93140 6.76539 0.429535 0.690337 1.949284
-----------------------------------------------------------------------------------
total drift: 0.003678 0.030752 0.011499
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -211.5072728921 eV
energy without entropy= -211.5550390959 energy(sigma->0) = -211.52319496
d Force = 0.1653248E+01[-0.609E+00, 0.392E+01] d Energy = 0.1482082E+01 0.171E+00
d Force =-0.2197885E+01[-0.105E+02, 0.610E+01] d Ewald =-0.3005278E+01 0.807E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.262E+01 g(Stress)= 0.000E+00
retain information from N= 3 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 1.3586
eigenvalue spectrum of G is 3.3473 0.3643 0.3643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 1) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.5928491E+00 (-0.5738380E+01)
number of electron 97.9999968 magnetization
augmentation part 10.1572680 magnetization
free energy = -0.212100112781E+03 energy without entropy= -0.212120001577E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 2) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1513957E+00 (-0.2687812E+00)
number of electron 97.9999962 magnetization
augmentation part 10.1502245 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5905
0.5905
free energy = -0.212251508508E+03 energy without entropy= -0.212284411203E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 3) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1043056E-01 (-0.1193702E+00)
number of electron 97.9999967 magnetization
augmentation part 10.1760006 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5698
0.7731 0.3665
free energy = -0.212241077950E+03 energy without entropy= -0.212255823019E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 4) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2452516E-01 (-0.9892518E-02)
number of electron 97.9999966 magnetization
augmentation part 10.1736433 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9674
0.4186 1.2418 1.2418
free energy = -0.212216552788E+03 energy without entropy= -0.212259957717E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 5) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1111941E-01 (-0.3140337E-01)
number of electron 97.9999963 magnetization
augmentation part 10.1441370 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9829
1.9010 0.9853 0.5226 0.5226
free energy = -0.212227672202E+03 energy without entropy= -0.212257919638E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 6) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1787228E-01 (-0.2847394E-01)
number of electron 97.9999966 magnetization
augmentation part 10.1694994 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9750
2.0793 0.9213 0.9213 0.4766 0.4766
free energy = -0.212209799925E+03 energy without entropy= -0.212260070892E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 7) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.2906326E-02 (-0.6230193E-03)
number of electron 97.9999966 magnetization
augmentation part 10.1684711 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0295
2.2610 1.0971 1.0971 0.7381 0.4919 0.4919
free energy = -0.212212706252E+03 energy without entropy= -0.212262491501E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 8) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.5312330E-03 (-0.1346034E-03)
number of electron 97.9999965 magnetization
augmentation part 10.1677685 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0893
2.3038 1.2494 1.2494 0.4873 0.4873 1.0960 0.7519
free energy = -0.212212175019E+03 energy without entropy= -0.212261312632E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 9) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.1033199E-04 (-0.9642793E-04)
number of electron 97.9999965 magnetization
augmentation part 10.1663372 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1607
2.5606 1.5843 1.3717 1.0197 1.0197 0.4873 0.4873 0.7552
free energy = -0.212212185351E+03 energy without entropy= -0.212260437663E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 10) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.2004901E-03 (-0.1477364E-04)
number of electron 97.9999965 magnetization
augmentation part 10.1658097 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1915
2.6735 1.6956 1.6956 1.0448 1.0448 0.4870 0.4870 0.8843 0.7103
free energy = -0.212212385841E+03 energy without entropy= -0.212260300714E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 11) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.1337273E-03 (-0.1603760E-05)
number of electron 97.9999965 magnetization
augmentation part 10.1657678 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2762
2.4620 2.2169 2.2169 0.4872 0.4872 1.0341 1.0341 1.0438 1.0438 0.7358
free energy = -0.212212519568E+03 energy without entropy= -0.212260406645E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 12) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1642331E-03 (-0.3405601E-05)
number of electron 97.9999965 magnetization
augmentation part 10.1658881 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3543
3.3327 2.6530 1.6253 1.6253 0.4872 0.4872 1.0637 1.0637 0.7443 0.9075
0.9075
free energy = -0.212212683801E+03 energy without entropy= -0.212260613965E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 13) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.1041931E-03 (-0.1386905E-05)
number of electron 97.9999965 magnetization
augmentation part 10.1658299 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4515
4.0595 2.4836 2.0305 2.0305 0.4872 0.4872 1.0660 1.0660 1.0420 1.0420
0.7334 0.8902
free energy = -0.212212787994E+03 energy without entropy= -0.212260657153E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 14) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.7163819E-04 (-0.7404756E-06)
number of electron 97.9999965 magnetization
augmentation part 10.1658382 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5905
5.4887 2.6491 2.4301 1.6725 1.6725 0.4872 0.4872 1.0702 1.0702 0.7368
0.9646 0.9646 0.9832
free energy = -0.212212859633E+03 energy without entropy= -0.212260734232E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 15) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.3640909E-04 (-0.4261709E-06)
number of electron 97.9999965 magnetization
augmentation part 10.1658098 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6534
6.1965 2.5921 2.5921 2.0111 2.0111 0.4872 0.4872 1.0775 1.0775 1.0172
1.0172 0.7369 0.9220 0.9220
free energy = -0.212212896042E+03 energy without entropy= -0.212260747469E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 16) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.1901475E-04 (-0.1643904E-06)
number of electron 97.9999965 magnetization
augmentation part 10.1658101 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7205
6.9584 3.0066 2.4905 2.4905 1.6964 0.4872 0.4872 1.3820 1.0642 1.0642
1.1424 0.7363 0.9553 0.9553 0.8902
free energy = -0.212212915056E+03 energy without entropy= -0.212260768626E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 17) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.8283436E-05 (-0.8251587E-07)
number of electron 97.9999965 magnetization
augmentation part 10.1658101 magnetization
free energy = -0.212212923340E+03 energy without entropy= -0.212260785173E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.9467 2 -71.2646 3 -72.3013 4 -73.0192 5 -57.9821
6 -57.9386 7 -58.9550 8 -58.2953 9 -58.4225 10 -58.3757
11 -57.8375 12 -58.8752 13 -58.7258 14 -40.8756 15 -40.3161
16 -40.4726 17 -40.4707 18 -40.8228 19 -40.5471 20 -42.5603
21 -39.8466 22 -41.5782 23 -41.5205 24 -41.5360 25 -41.6500
26 -41.6213 27 -41.6527 28 -41.7993 29 -41.2525 30 -40.9657
31 -41.0148 32 -40.7167 33 -40.4668 34 -40.6785 35 -41.7629
36 -41.6007 37 -41.4571 38 -41.3613 39 -41.5339 40 -41.4812
41 -78.4592
E-fermi : -3.0594 XC(G=0): -1.3261 alpha+bet : -0.6947
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4838 2.00000
2 -25.4455 2.00000
3 -25.3844 2.00000
4 -25.3154 2.00000
5 -25.2665 2.00000
6 -22.3156 2.00000
7 -21.8329 2.00000
8 -21.1657 2.00000
9 -20.6385 2.00000
10 -19.3569 2.00000
11 -17.1401 2.00000
12 -16.8342 2.00000
13 -16.5034 2.00000
14 -16.1674 2.00000
15 -14.7915 2.00000
16 -14.1785 2.00000
17 -13.9640 2.00000
18 -13.4161 2.00000
19 -12.0605 2.00000
20 -11.0344 2.00000
21 -10.8382 2.00000
22 -10.7812 2.00000
23 -10.6774 2.00000
24 -10.5875 2.00000
25 -10.3828 2.00000
26 -10.0819 2.00000
27 -10.0007 2.00000
28 -9.8238 2.00000
29 -9.7475 2.00000
30 -9.6071 2.00000
31 -9.4804 2.00000
32 -9.2196 2.00000
33 -9.1018 2.00000
34 -8.9712 2.00000
35 -8.6158 2.00000
36 -8.5214 2.00000
37 -8.3275 2.00000
38 -8.2253 2.00000
39 -8.2049 2.00000
40 -8.1922 2.00000
41 -7.6719 2.00000
42 -7.3096 2.00000
43 -7.1564 2.00000
44 -6.4741 2.00000
45 -6.0304 2.00000
46 -4.9965 2.00000
47 -4.5180 2.00000
48 -4.1598 2.00000
49 -3.2798 2.06545
50 -2.8390 -0.06545
51 -0.4639 -0.00000
52 -0.1694 -0.00000
53 -0.0580 -0.00000
54 0.1348 -0.00000
55 0.2985 -0.00000
56 0.3848 -0.00000
57 0.5115 -0.00000
58 0.5592 -0.00000
59 0.5981 -0.00000
60 0.6444 -0.00000
61 0.7632 -0.00000
62 0.8840 -0.00000
63 0.9861 -0.00000
64 1.0625 -0.00000
65 1.0903 -0.00000
66 1.1883 -0.00000
67 1.1999 -0.00000
68 1.2865 -0.00000
69 1.3114 -0.00000
70 1.3648 -0.00000
71 1.3948 -0.00000
72 1.4664 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-25.004 -0.002 -0.021 0.045 0.013 7.550 0.001 0.010
-0.002 -25.073 0.027 0.019 -0.043 0.001 7.583 -0.013
-0.021 0.027 -25.046 0.004 -0.043 0.010 -0.013 7.570
0.045 0.019 0.004 -24.988 0.001 -0.021 -0.009 -0.002
0.013 -0.043 -0.043 0.001 -25.002 -0.006 0.020 0.020
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0.010 -0.013 7.570 -0.002 0.020 -0.005 0.005 2.411
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total augmentation occupancy for first ion, spin component: 1
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0.056 -0.015 0.111 0.083 0.044 0.166 -0.058 0.145 0.138 0.113 0.248 0.008 0.795 2.381 0.015 -0.266
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0.056 -0.035 -0.040 -0.055 0.052 0.083 -0.046 -0.067 -0.029 0.102 0.037 0.013 -0.018 -0.005 -1.062 0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.14920 12.14920 12.14920
Ewald 2490.56161 2587.98672 1549.48934 422.16808 -392.23033 22.80026
Hartree 3696.18241 4001.24017 2990.85719 349.11731 -418.29870 -19.99777
E(xc) -381.90173 -382.98705 -382.87411 0.39248 0.08294 -0.06983
Local -7241.35190 -7655.92056 -5599.17470 -769.81806 817.63537 7.50232
n-local -104.17861 -111.18514 -112.02566 1.50249 4.09954 1.58414
augment 190.78394 192.24283 190.44596 -0.69047 -0.94584 -0.81049
Kinetic 1332.45385 1346.73292 1343.12899 2.05723 -9.08001 -13.10889
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.3012328 -9.7408998 -8.0037780 4.7290543 1.2629884 -2.1002651
in kB -2.5165970 -4.6241922 -3.7995472 2.2449729 0.5995649 -0.9970362
external PRESSURE = -3.6467788 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.102E+03 -.113E+03 0.314E+02 0.105E+03 0.113E+03 -.272E+02 -.255E+01 0.324E+00 -.457E+01 -.415E-03 0.170E-03 0.154E-03
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0.348E+00 0.898E+02 0.321E+02 0.148E+00 -.952E+02 -.322E+02 -.486E+00 0.538E+01 0.217E+00 -.484E-05 -.240E-04 -.264E-04
0.216E+03 -.219E+03 0.410E+02 -.214E+03 0.222E+03 -.957E+01 -.363E+01 -.323E+01 -.323E+02 0.206E-03 0.103E-02 -.482E-03
-----------------------------------------------------------------------------------------------
-.666E+01 -.805E+01 0.424E+02 -.853E-13 0.284E-12 -.101E-12 0.665E+01 0.806E+01 -.424E+02 -.208E-03 0.208E-02 -.748E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.92664 7.85523 7.77818 -0.342467 0.684317 -0.443887
8.71345 10.92748 5.97901 -1.722971 -0.052115 -0.014385
5.98246 7.25020 7.99663 0.017869 0.033910 0.103491
8.73698 6.08898 6.96806 -0.080640 0.237721 -0.033476
9.94480 11.57441 6.29657 0.094292 -0.700819 -0.791775
8.39324 10.88244 4.56371 0.180513 -0.119287 0.416970
8.98014 8.41105 9.70896 -0.099094 0.144877 -0.125141
10.41375 8.86707 9.48770 0.042060 -0.016860 -0.002795
8.85456 7.31099 10.76136 -0.023150 -0.054120 -0.139417
5.63829 5.92346 8.47789 0.039691 0.004114 -0.013636
5.02070 8.26253 8.41444 -0.138332 -0.079059 0.074067
10.16793 5.81070 7.00151 -0.046467 0.143520 0.059890
8.11004 5.56274 5.76158 -0.029300 0.052561 0.003025
10.03930 11.57937 7.39965 0.361065 0.350254 -0.313012
10.76087 10.92638 5.81404 -0.211864 0.963867 0.655733
9.97320 12.59775 5.82201 0.373156 -0.181041 0.497344
8.38046 11.91641 4.09857 0.094227 -0.549500 0.047844
7.36470 10.44752 4.49848 0.592806 0.209457 -0.450121
9.11741 10.22119 4.02314 -0.316303 0.359035 -0.208028
6.26469 9.80348 5.87949 0.539035 -0.143951 1.710102
7.55872 10.85417 6.51973 2.127883 -0.843456 -0.100611
11.07472 8.03802 9.18607 -0.045122 0.040391 0.017419
10.48924 9.65283 8.72607 0.022607 0.047240 -0.034788
10.81490 9.27126 10.43454 0.036451 0.007086 -0.016461
9.27541 7.67739 11.71864 -0.027788 -0.001547 -0.084321
9.42028 6.40465 10.48950 -0.042917 0.040055 -0.007879
7.81237 7.02111 10.95484 -0.024562 -0.020472 -0.021815
8.35362 9.26913 9.99675 0.010948 0.053579 0.021928
6.39316 5.18408 8.17793 0.016566 -0.033980 0.002863
5.53719 5.88628 9.58522 0.005531 -0.033399 -0.009267
4.66137 5.60916 8.05827 0.040722 -0.003363 -0.003543
4.02207 8.02251 8.00580 -0.079277 -0.049916 0.033050
5.32064 9.24386 8.02406 -0.079698 -0.072545 0.042464
4.92712 8.32377 9.51799 -0.078726 -0.072076 0.095283
10.61551 6.17321 7.93973 -0.016421 0.000306 -0.051267
10.33398 4.71548 6.95829 -0.076961 0.055791 0.009614
10.72713 6.25456 6.15412 0.004172 0.004859 -0.013868
8.55604 5.96705 4.83076 0.001255 -0.022453 -0.009377
7.03668 5.79927 5.76416 -0.031134 -0.015418 -0.039739
8.22018 4.46157 5.72535 0.010279 0.021290 0.046638
6.65513 9.94482 6.80585 -1.097932 -0.388852 -0.909115
-----------------------------------------------------------------------------------
total drift: -0.008377 0.015989 0.000830
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -212.2129233398 eV
energy without entropy= -212.2607851725 energy(sigma->0) = -212.22887728
d Force = 0.7003544E+00[ 0.228E+00, 0.117E+01] d Energy = 0.7056504E+00-0.530E-02
d Force =-0.2363294E+02[-0.248E+02,-0.225E+02] d Ewald =-0.2360735E+02-0.256E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.937E+00 g(Stress)= 0.000E+00
retain information from N= 4 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 1.7113
eigenvalue spectrum of G is 6.0501 0.3067 0.3067 0.1818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 1) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1755385E+00 (-0.2033854E+01)
number of electron 97.9999978 magnetization
augmentation part 10.1958982 magnetization
free energy = -0.212388453523E+03 energy without entropy= -0.212430620292E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 2) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.4508362E-01 (-0.8564110E-01)
number of electron 97.9999979 magnetization
augmentation part 10.1996881 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7082
0.7082
free energy = -0.212433537139E+03 energy without entropy= -0.212454783343E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 3) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.8711451E-02 (-0.1123496E-01)
number of electron 97.9999978 magnetization
augmentation part 10.1967806 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8644
0.9804 0.7485
free energy = -0.212424825689E+03 energy without entropy= -0.212474925490E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 4) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1102566E-02 (-0.2226620E-02)
number of electron 97.9999979 magnetization
augmentation part 10.1960372 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1571
1.7910 1.1538 0.5265
free energy = -0.212423723122E+03 energy without entropy= -0.212465531009E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 5) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.3325258E-03 (-0.7422004E-03)
number of electron 97.9999978 magnetization
augmentation part 10.1969156 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2429
2.2629 1.0900 1.0900 0.5288
free energy = -0.212423390596E+03 energy without entropy= -0.212473544393E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 6) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.2004769E-03 (-0.1015637E-03)
number of electron 97.9999978 magnetization
augmentation part 10.1961788 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2320
2.3716 1.2781 1.2781 0.7000 0.5323
free energy = -0.212423591073E+03 energy without entropy= -0.212473937379E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 7) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.4057037E-04 (-0.2128586E-04)
number of electron 97.9999978 magnetization
augmentation part 10.1961591 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2291
2.3303 1.4802 1.2601 0.5361 0.8839 0.8839
free energy = -0.212423631644E+03 energy without entropy= -0.212473986680E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 8) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.5333370E-04 (-0.1543990E-04)
number of electron 97.9999978 magnetization
augmentation part 10.1960813 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2585
2.5071 1.5650 1.5650 0.9834 0.9834 0.5459 0.6595
free energy = -0.212423684977E+03 energy without entropy= -0.212474031049E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 9) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.6877890E-04 (-0.8690394E-05)
number of electron 97.9999978 magnetization
augmentation part 10.1963608 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2341
2.6492 1.6459 1.6459 0.9403 0.9403 0.8681 0.5499 0.6332
free energy = -0.212423753756E+03 energy without entropy= -0.212474108801E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 10) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.6507510E-04 (-0.1881187E-05)
number of electron 97.9999978 magnetization
augmentation part 10.1961920 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2815
2.4306 2.4306 1.3777 1.3777 0.9657 0.9657 0.8586 0.5635 0.5635
free energy = -0.212423818831E+03 energy without entropy= -0.212474171711E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 11) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.9442416E-04 (-0.9663673E-06)
number of electron 97.9999978 magnetization
augmentation part 10.1961881 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4004
3.2115 2.6084 1.6543 1.6543 0.9729 0.9729 0.8964 0.8964 0.5686 0.5686
free energy = -0.212423913256E+03 energy without entropy= -0.212474266541E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 12) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.9050380E-04 (-0.1143129E-05)
number of electron 97.9999978 magnetization
augmentation part 10.1962780 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5451
4.7625 2.5505 1.9628 1.4092 1.4092 0.9505 0.9505 1.0632 0.7968 0.5647
0.5763
free energy = -0.212424003759E+03 energy without entropy= -0.212474358227E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 13) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.4170742E-04 (-0.4454376E-06)
number of electron 97.9999978 magnetization
augmentation part 10.1962452 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5993
5.6449 2.5276 2.1088 1.5760 1.5760 0.9526 0.9526 1.0134 0.8497 0.8497
0.5668 0.5731
free energy = -0.212424045467E+03 energy without entropy= -0.212474399694E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 14) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.2094722E-04 (-0.1638349E-06)
number of electron 97.9999978 magnetization
augmentation part 10.1962457 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6934
6.6053 2.4877 2.4877 1.8490 1.4736 1.1488 1.1488 0.9604 0.9604 0.9198
0.8325 0.5659 0.5744
free energy = -0.212424066414E+03 energy without entropy= -0.212474420604E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 15) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.1392626E-04 (-0.1008016E-06)
number of electron 97.9999978 magnetization
augmentation part 10.1962471 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7308
7.0757 2.6722 2.3629 2.0407 1.5915 1.5915 0.9514 0.9514 1.0651 1.0651
0.8984 0.8245 0.5662 0.5739
free energy = -0.212424080340E+03 energy without entropy= -0.212474434555E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 16) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.6399858E-05 (-0.4388018E-07)
number of electron 97.9999978 magnetization
augmentation part 10.1962471 magnetization
free energy = -0.212424086740E+03 energy without entropy= -0.212474440949E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.9490 2 -71.3875 3 -72.2752 4 -73.0151 5 -58.0074
6 -57.8933 7 -58.9728 8 -58.3104 9 -58.4256 10 -58.3532
11 -57.8008 12 -58.8751 13 -58.7199 14 -40.8562 15 -40.6864
16 -40.5138 17 -40.4577 18 -40.8025 19 -40.5392 20 -43.4277
21 -39.9550 22 -41.6167 23 -41.5222 24 -41.5495 25 -41.6404
26 -41.6519 27 -41.6451 28 -41.8373 29 -41.2277 30 -40.9387
31 -40.9964 32 -40.6985 33 -40.4119 34 -40.6452 35 -41.7949
36 -41.5870 37 -41.4542 38 -41.3560 39 -41.5272 40 -41.4732
41 -78.3201
E-fermi : -3.0990 XC(G=0): -1.3247 alpha+bet : -0.6947
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4826 2.00000
2 -25.4449 2.00000
3 -25.3856 2.00000
4 -25.3127 2.00000
5 -25.2701 2.00000
6 -22.6069 2.00000
7 -21.8190 2.00000
8 -21.1457 2.00000
9 -20.9010 2.00000
10 -19.3562 2.00000
11 -17.1354 2.00000
12 -16.8379 2.00000
13 -16.4749 2.00000
14 -16.2718 2.00000
15 -14.7839 2.00000
16 -14.1815 2.00000
17 -13.9630 2.00000
18 -13.6316 2.00000
19 -12.0504 2.00000
20 -11.0378 2.00000
21 -10.9304 2.00000
22 -10.7755 2.00000
23 -10.7167 2.00000
24 -10.5967 2.00000
25 -10.4034 2.00000
26 -10.0719 2.00000
27 -9.9787 2.00000
28 -9.8554 2.00000
29 -9.7816 2.00000
30 -9.6547 2.00000
31 -9.5871 2.00000
32 -9.2244 2.00000
33 -9.0920 2.00000
34 -8.9659 2.00000
35 -8.6220 2.00000
36 -8.5000 2.00000
37 -8.3327 2.00000
38 -8.2869 2.00000
39 -8.2375 2.00000
40 -8.1673 2.00000
41 -7.7029 2.00000
42 -7.2932 2.00000
43 -7.1432 2.00000
44 -6.4756 2.00000
45 -6.0128 2.00000
46 -4.9814 2.00000
47 -4.6190 2.00000
48 -4.1363 2.00000
49 -3.3434 2.07091
50 -2.8545 -0.07091
51 -0.4623 -0.00000
52 -0.1494 -0.00000
53 0.0004 -0.00000
54 0.1336 -0.00000
55 0.2944 -0.00000
56 0.3865 -0.00000
57 0.5300 -0.00000
58 0.5766 -0.00000
59 0.6065 -0.00000
60 0.6413 -0.00000
61 0.7935 -0.00000
62 0.8831 -0.00000
63 0.9852 -0.00000
64 1.0772 -0.00000
65 1.0891 -0.00000
66 1.1880 -0.00000
67 1.2018 -0.00000
68 1.2965 -0.00000
69 1.3233 -0.00000
70 1.3677 -0.00000
71 1.4040 -0.00000
72 1.4797 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-25.004 -0.001 -0.021 0.042 0.013 7.550 0.000 0.010
-0.001 -25.076 0.025 0.019 -0.041 0.000 7.584 -0.012
-0.021 0.025 -25.049 0.004 -0.043 0.010 -0.012 7.572
0.042 0.019 0.004 -24.990 0.002 -0.020 -0.009 -0.002
0.013 -0.041 -0.043 0.002 -25.004 -0.006 0.019 0.020
7.550 0.000 0.010 -0.020 -0.006 2.416 0.000 -0.005
0.000 7.584 -0.012 -0.009 0.019 0.000 2.403 0.005
0.010 -0.012 7.572 -0.002 0.020 -0.005 0.005 2.410
-0.020 -0.009 -0.002 7.544 -0.001 0.009 0.005 0.001
-0.006 0.019 0.020 -0.001 7.550 0.001 -0.009 -0.010
0.002 0.003 -0.000 0.000 0.003 -0.000 -0.003 0.006
-0.005 -0.010 0.002 -0.001 -0.009 0.002 0.007 -0.010
-0.000 -0.009 -0.003 0.000 -0.006 -0.001 0.007 0.003
0.000 0.006 -0.010 -0.000 0.000 -0.002 -0.008 0.004
0.006 0.000 0.001 -0.009 -0.001 -0.006 -0.002 -0.001
-0.000 -0.015 -0.005 0.001 -0.009 -0.002 0.012 0.005
0.001 0.009 -0.015 0.000 0.001 -0.003 -0.013 0.006
0.008 0.001 0.001 -0.013 -0.002 -0.010 -0.003 -0.002
total augmentation occupancy for first ion, spin component: 1
2.000 -0.001 -0.001 0.001 0.000 0.007 -0.003 -0.002 0.003 0.006 0.006 0.003 0.052 0.056 -0.101 -0.029
-0.001 2.000 0.000 0.000 -0.001 -0.003 0.004 0.001 0.001 -0.004 0.006 0.007 0.005 -0.017 0.057 -0.001
-0.001 0.000 2.001 0.001 -0.001 -0.002 0.001 0.008 0.004 -0.004 0.001 -0.004 0.066 0.111 0.067 -0.038
0.001 0.000 0.001 2.000 -0.000 0.003 0.001 0.004 0.008 -0.000 -0.002 -0.000 0.057 0.078 0.097 -0.035
0.000 -0.001 -0.001 -0.000 2.000 0.006 -0.004 -0.004 -0.000 0.009 0.007 0.007 0.026 0.044 -0.087 -0.015
0.007 -0.003 -0.002 0.003 0.006 0.068 -0.015 -0.001 0.013 0.050 0.024 -0.001 0.083 0.167 -0.271 -0.023
-0.003 0.004 0.001 0.001 -0.004 -0.015 0.037 0.006 0.002 -0.013 0.054 0.005 -0.124 -0.056 0.164 0.039
-0.002 0.001 0.008 0.004 -0.004 -0.001 0.006 0.047 0.023 -0.007 -0.003 -0.008 0.196 0.144 0.239 -0.055
0.003 0.001 0.004 0.008 -0.000 0.013 0.002 0.023 0.072 -0.001 0.010 -0.001 0.173 0.132 0.125 -0.046
0.006 -0.004 -0.004 -0.000 0.009 0.050 -0.013 -0.007 -0.001 0.074 0.052 0.001 0.085 0.113 -0.322 -0.025
0.006 0.006 0.001 -0.002 0.007 0.024 0.054 -0.003 0.010 0.052 1.738 0.060 -0.263 0.251 -0.008 0.152
0.003 0.007 -0.004 -0.000 0.007 -0.001 0.005 -0.008 -0.001 0.001 0.060 0.008 -0.071 0.009 -0.041 0.024
0.052 0.005 0.066 0.057 0.026 0.083 -0.124 0.196 0.173 0.085 -0.263 -0.071 2.486 0.758 0.185 -0.735
0.056 -0.017 0.111 0.078 0.044 0.167 -0.056 0.144 0.132 0.113 0.251 0.009 0.758 2.361 0.012 -0.253
-0.101 0.057 0.067 0.097 -0.087 -0.271 0.164 0.239 0.125 -0.322 -0.008 -0.041 0.185 0.012 3.545 -0.024
-0.029 -0.001 -0.038 -0.035 -0.015 -0.023 0.039 -0.055 -0.046 -0.025 0.152 0.024 -0.735 -0.253 -0.024 0.236
-0.035 0.008 -0.068 -0.045 -0.027 -0.048 0.014 -0.042 -0.037 -0.037 -0.097 -0.004 -0.253 -0.604 -0.005 0.085
0.059 -0.035 -0.041 -0.056 0.053 0.084 -0.046 -0.067 -0.031 0.101 0.041 0.013 -0.026 -0.003 -1.061 0.004
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.14920 12.14920 12.14920
Ewald 2501.11005 2577.51513 1566.97462 419.56568 -405.21142 23.47042
Hartree 3707.14534 3999.21298 2997.61006 348.40538 -431.33585 -20.13047
E(xc) -382.49589 -383.61320 -383.43697 0.38189 0.08560 -0.06869
Local -7262.38912 -7645.41861 -5618.86747 -767.53196 845.02869 7.56781
n-local -105.53026 -112.73767 -114.35430 1.55226 3.79244 1.23926
augment 190.89583 192.43450 190.53252 -0.65945 -0.95434 -0.79102
Kinetic 1334.36962 1351.64334 1346.02215 2.67026 -9.48148 -12.15821
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.7452362 -8.8143257 -3.3701906 4.3840596 1.9236421 -0.8708893
in kB -2.2526548 -4.1843297 -1.5998942 2.0811973 0.9131899 -0.4134279
external PRESSURE = -2.6789596 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.105E+03 -.115E+03 0.320E+02 0.107E+03 0.115E+03 -.278E+02 -.231E+01 0.492E+00 -.466E+01 -.725E-03 0.123E-03 -.378E-04
-.263E+02 -.119E+03 0.134E+02 0.191E+02 0.109E+03 -.726E-01 0.652E+01 0.983E+01 -.122E+02 0.191E-03 -.435E-04 0.337E-03
0.223E+03 0.835E+02 0.228E+02 -.219E+03 -.820E+02 -.372E+02 -.419E+01 -.143E+01 0.145E+02 -.101E-03 -.485E-04 -.160E-04
-.763E+02 0.201E+03 0.427E+02 0.665E+02 -.202E+03 -.263E+02 0.972E+01 0.138E+01 -.164E+02 -.103E-03 -.630E-04 0.224E-04
-.181E+03 -.156E+03 -.105E+02 0.183E+03 0.158E+03 0.109E+02 -.275E+01 -.151E+01 -.368E+00 -.810E-04 -.193E-04 -.137E-04
0.145E+02 -.685E+02 0.243E+03 -.146E+02 0.685E+02 -.246E+03 -.150E+00 -.287E+00 0.207E+01 0.300E-04 -.138E-03 0.371E-05
-.415E+02 -.765E+02 -.155E+03 0.418E+02 0.764E+02 0.155E+03 -.329E+00 0.101E+00 -.129E-01 -.132E-03 -.123E-04 -.322E-04
-.205E+03 -.854E+02 -.845E+02 0.206E+03 0.858E+02 0.842E+02 -.399E+00 -.277E+00 0.237E+00 -.903E-04 0.193E-04 0.291E-04
-.272E+02 0.888E+02 -.225E+03 0.270E+02 -.891E+02 0.225E+03 0.374E-01 0.399E+00 -.271E+00 -.166E-03 -.339E-04 -.184E-04
0.158E+03 0.226E+03 -.804E+02 -.159E+03 -.228E+03 0.814E+02 0.969E+00 0.280E+01 -.105E+01 -.169E-04 0.789E-04 0.384E-04
0.256E+03 -.986E+02 -.839E+02 -.258E+03 0.103E+03 0.842E+02 0.192E+01 -.422E+01 -.155E+00 -.564E-05 -.976E-04 -.228E-04
-.236E+03 0.131E+03 0.322E+02 0.239E+03 -.131E+03 -.326E+02 -.320E+01 0.630E+00 0.283E+00 -.639E-04 -.761E-04 -.545E-04
0.456E+02 0.168E+03 0.217E+03 -.472E+02 -.169E+03 -.220E+03 0.151E+01 0.122E+01 0.295E+01 -.744E-04 0.333E-04 0.252E-04
-.334E+02 -.374E+02 -.580E+02 0.341E+02 0.377E+02 0.628E+02 -.415E+00 -.106E+00 -.530E+01 -.106E-04 0.152E-04 -.181E-04
-.777E+02 0.812E+01 0.308E+02 0.817E+02 -.108E+02 -.328E+02 -.379E+01 0.301E+01 0.221E+01 -.119E-04 0.156E-04 -.772E-05
-.263E+02 -.793E+02 0.238E+02 0.267E+02 0.838E+02 -.255E+02 -.726E-01 -.464E+01 0.208E+01 0.183E-04 -.194E-05 0.937E-05
0.472E+01 -.680E+02 0.581E+02 -.473E+01 0.724E+02 -.603E+02 0.103E+00 -.457E+01 0.212E+01 0.247E-04 0.937E-05 -.736E-05
0.585E+02 0.330E+01 0.564E+02 -.630E+02 -.521E+01 -.573E+02 0.483E+01 0.204E+01 0.429E+00 -.353E-04 -.563E-04 0.146E-04
-.416E+02 0.239E+02 0.697E+02 0.448E+02 -.267E+02 -.724E+02 -.332E+01 0.309E+01 0.255E+01 0.293E-04 -.423E-04 -.207E-04
0.730E+02 -.808E+01 0.106E+03 -.774E+02 0.616E+01 -.116E+03 0.355E+01 0.121E+01 0.846E+01 -.288E-04 -.447E-04 -.424E-04
0.274E+02 -.631E+02 -.132E+02 -.275E+02 0.629E+02 0.142E+02 0.215E+01 -.321E+00 -.124E+01 0.151E-04 -.173E-04 0.203E-04
-.802E+02 0.321E+02 -.278E+01 0.836E+02 -.361E+02 0.129E+01 -.336E+01 0.406E+01 0.149E+01 -.251E-04 0.179E-04 0.505E-05
-.463E+02 -.590E+02 0.171E+02 0.468E+02 0.630E+02 -.210E+02 -.425E+00 -.398E+01 0.385E+01 -.137E-04 -.482E-05 0.188E-04
-.533E+02 -.375E+02 -.679E+02 0.554E+02 0.395E+02 0.724E+02 -.199E+01 -.200E+01 -.458E+01 -.523E-05 0.174E-04 0.634E-05
-.268E+02 -.799E+01 -.875E+02 0.287E+02 0.968E+01 0.920E+02 -.199E+01 -.171E+01 -.461E+01 -.257E-04 0.610E-06 -.385E-05
-.422E+02 0.707E+02 -.308E+02 0.451E+02 -.753E+02 0.295E+02 -.281E+01 0.457E+01 0.128E+01 -.456E-04 -.827E-05 -.729E-05
0.512E+02 0.300E+02 -.610E+02 -.565E+02 -.315E+02 0.620E+02 0.523E+01 0.148E+01 -.104E+01 -.411E-04 -.162E-04 -.169E-04
0.292E+02 -.734E+02 -.582E+02 -.324E+02 0.778E+02 0.598E+02 0.317E+01 -.437E+01 -.149E+01 -.300E-04 -.114E-04 -.868E-05
-.543E+01 0.874E+02 -.605E+00 0.927E+01 -.912E+02 -.907E+00 -.382E+01 0.381E+01 0.151E+01 -.883E-05 0.177E-04 0.168E-04
0.340E+02 0.382E+02 -.805E+02 -.345E+02 -.385E+02 0.857E+02 0.504E+00 0.202E+00 -.523E+01 0.753E-06 0.725E-05 0.105E-05
0.814E+02 0.511E+02 0.157E+02 -.861E+02 -.526E+02 -.177E+02 0.473E+01 0.154E+01 0.203E+01 0.210E-04 0.308E-04 0.174E-04
0.961E+02 0.884E+00 0.157E+02 -.101E+03 -.204E+01 -.177E+02 0.488E+01 0.109E+01 0.203E+01 0.632E-05 -.969E-05 -.326E-05
0.476E+02 -.702E+02 -.322E+01 -.461E+02 0.753E+02 0.109E+01 -.161E+01 -.517E+01 0.217E+01 -.981E-05 -.232E-04 0.461E-06
0.475E+02 -.198E+02 -.820E+02 -.480E+02 0.201E+02 0.873E+02 0.463E+00 -.371E+00 -.523E+01 0.139E-05 -.247E-04 -.806E-05
-.704E+02 0.137E+02 -.444E+02 0.728E+02 -.119E+02 0.492E+02 -.235E+01 -.176E+01 -.475E+01 -.303E-04 -.244E-04 -.297E-04
-.436E+02 0.844E+02 0.554E+01 0.444E+02 -.896E+02 -.572E+01 -.854E+00 0.530E+01 0.199E+00 -.880E-05 -.116E-04 -.103E-04
-.710E+02 -.335E+01 0.590E+02 0.738E+02 0.549E+01 -.631E+02 -.275E+01 -.213E+01 0.412E+01 -.125E-04 -.201E-04 -.125E-04
-.213E+02 0.420E+01 0.907E+02 0.234E+02 -.228E+01 -.952E+02 -.213E+01 -.195E+01 0.454E+01 -.688E-05 0.104E-04 0.843E-05
0.688E+02 0.255E+02 0.479E+02 -.744E+02 -.244E+02 -.480E+02 0.553E+01 -.116E+01 0.262E-01 -.147E-04 0.216E-04 0.224E-04
0.251E+00 0.898E+02 0.319E+02 0.249E+00 -.951E+02 -.321E+02 -.487E+00 0.537E+01 0.214E+00 0.133E-05 0.145E-04 0.191E-04
0.216E+03 -.220E+03 0.388E+02 -.211E+03 0.226E+03 -.166E+01 -.476E+01 -.556E+01 -.344E+02 0.109E-04 -.148E-03 0.133E-03
-----------------------------------------------------------------------------------------------
-.555E+01 -.609E+01 0.416E+02 0.284E-12 -.142E-12 -.289E-13 0.555E+01 0.611E+01 -.416E+02 -.157E-02 -.564E-03 0.356E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.91850 7.86945 7.76960 -0.374458 0.620289 -0.462590
8.68865 10.93052 5.96140 -0.673666 -0.038665 1.150869
5.98322 7.25077 7.99881 -0.051159 0.018625 0.125501
8.73520 6.09411 6.96690 -0.061356 0.282740 0.008387
9.94501 11.56011 6.28269 -0.753085 -0.082876 0.036371
8.39782 10.88296 4.58103 -0.257976 -0.247743 -0.667226
8.97809 8.41455 9.70661 -0.014324 0.020883 -0.132751
10.41461 8.86616 9.48760 -0.037577 0.118406 -0.036458
8.85416 7.30945 10.75784 -0.090096 0.092949 -0.084949
5.63913 5.92369 8.47738 0.054030 -0.010100 0.015883
5.01778 8.26081 8.41565 -0.075601 -0.044063 0.107592
10.16727 5.81404 7.00326 -0.107603 0.060589 -0.080191
8.10940 5.56402 5.76175 -0.011968 0.042357 -0.007280
10.04604 11.58637 7.39137 0.246957 0.217967 -0.480427
10.75088 10.94558 5.82675 0.233907 0.333083 0.218734
9.97878 12.58984 5.83205 0.323155 -0.139936 0.353350
8.38329 11.90131 4.10289 0.093851 -0.236916 -0.059849
7.37596 10.45119 4.48927 0.391432 0.129829 -0.424608
9.11066 10.22987 4.02356 -0.153580 0.237683 -0.179157
6.27875 9.80156 5.92226 -0.894821 -0.709185 -1.821010
7.60517 10.84137 6.51786 2.058555 -0.537759 -0.266628
11.07366 8.03902 9.18648 -0.006772 -0.023518 -0.005530
10.48977 9.65412 8.72516 0.032923 0.002632 0.010642
10.81550 9.27141 10.43421 0.031541 0.000479 -0.017066
9.27485 7.67759 11.71682 -0.044735 -0.012966 -0.137174
9.41919 6.40579 10.48935 0.004176 -0.034466 -0.053633
7.81181 7.02071 10.95435 -0.014071 -0.022863 -0.035029
8.35405 9.26992 9.99698 -0.028379 0.118849 0.049185
6.39354 5.18345 8.17799 0.020019 -0.026058 0.000443
5.53734 5.88561 9.58505 0.006542 -0.035648 -0.018092
4.66237 5.60917 8.05824 0.033427 -0.000768 -0.011596
4.02056 8.02146 8.00662 -0.107460 -0.064136 0.019913
5.31901 9.24262 8.02492 -0.095453 -0.093693 0.040505
4.92547 8.32227 9.51997 -0.085421 -0.082029 0.077592
10.61502 6.17317 7.93843 0.015113 0.046811 0.042350
10.33215 4.71661 6.95845 -0.096091 0.111513 0.016936
10.72718 6.25469 6.15376 -0.000297 0.003745 0.006191
8.55606 5.96655 4.83056 -0.003410 -0.023789 -0.017109
7.03600 5.79894 5.76331 -0.038962 -0.009917 -0.039986
8.22044 4.46215 5.72646 0.012508 0.041979 0.058556
6.62675 9.93055 6.78100 0.520187 -0.024315 2.699341
-----------------------------------------------------------------------------------
total drift: -0.000466 0.023145 0.001608
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -212.4240867402 eV
energy without entropy= -212.4744409491 energy(sigma->0) = -212.44087148
d Force = 0.1941499E+00[-0.271E-01, 0.415E+00] d Energy = 0.2111634E+00-0.170E-01
d Force =-0.1758851E+02[-0.183E+02,-0.169E+02] d Ewald =-0.1756218E+02-0.263E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.107E+01 g(Stress)= 0.000E+00
retain information from N= 5 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 2.8730
eigenvalue spectrum of G is 11.9586 0.7681 0.7681 0.4352 0.4352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 1) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.2267830E+00 (-0.1608535E+01)
number of electron 97.9999993 magnetization
augmentation part 10.1842400 magnetization
free energy = -0.212650863315E+03 energy without entropy= -0.212670793019E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 2) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.3683308E-01 (-0.7238921E-01)
number of electron 97.9999992 magnetization
augmentation part 10.1938883 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7390
0.7390
free energy = -0.212687696390E+03 energy without entropy= -0.212716708658E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 3) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.5219746E-02 (-0.8619282E-02)
number of electron 97.9999993 magnetization
augmentation part 10.1927602 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7705
0.7705 0.7705
free energy = -0.212682476644E+03 energy without entropy= -0.212698704495E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 4) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1043029E-02 (-0.1342369E-02)
number of electron 97.9999993 magnetization
augmentation part 10.1907132 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0845
1.7180 0.9113 0.6243
free energy = -0.212681433615E+03 energy without entropy= -0.212701917137E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 5) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.7796020E-04 (-0.3502215E-03)
number of electron 97.9999992 magnetization
augmentation part 10.1898865 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1622
2.1621 1.0080 0.8012 0.6777
free energy = -0.212681511575E+03 energy without entropy= -0.212700535678E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 6) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.2105129E-05 (-0.1437869E-03)
number of electron 97.9999992 magnetization
augmentation part 10.1902777 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2128
2.2100 1.2346 1.2346 0.6925 0.6925
free energy = -0.212681513680E+03 energy without entropy= -0.212698935258E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 7) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2747209E-04 (-0.1542018E-04)
number of electron 97.9999992 magnetization
augmentation part 10.1905853 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3355
2.3979 1.8995 1.1668 1.1668 0.6909 0.6909
free energy = -0.212681486208E+03 energy without entropy= -0.212698943690E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 8) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.2878917E-05 (-0.5078034E-05)
number of electron 97.9999992 magnetization
augmentation part 10.1905853 magnetization
free energy = -0.212681489087E+03 energy without entropy= -0.212698894135E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.8869 2 -71.5098 3 -72.2143 4 -72.9675 5 -58.0445
6 -57.9267 7 -58.9372 8 -58.2915 9 -58.3921 10 -58.3056
11 -57.7430 12 -58.8449 13 -58.6921 14 -40.9485 15 -40.7855
16 -40.5282 17 -40.6007 18 -40.9996 19 -40.7022 20 -42.7267
21 -40.2432 22 -41.5885 23 -41.5201 24 -41.5268 25 -41.6093
26 -41.6098 27 -41.6143 28 -41.7936 29 -41.1859 30 -40.8981
31 -40.9518 32 -40.6483 33 -40.3614 34 -40.6021 35 -41.7533
36 -41.5634 37 -41.4317 38 -41.3346 39 -41.4983 40 -41.4491
41 -78.3345
E-fermi : -3.2567 XC(G=0): -1.3318 alpha+bet : -0.6947
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4197 2.00000
2 -25.3821 2.00000
3 -25.3233 2.00000
4 -25.2465 2.00000
5 -25.2134 2.00000
6 -22.2813 2.00000
7 -21.7683 2.00000
8 -21.1116 2.00000
9 -20.9956 2.00000
10 -19.3173 2.00000
11 -17.0964 2.00000
12 -16.8086 2.00000
13 -16.4348 2.00000
14 -16.3891 2.00000
15 -14.7483 2.00000
16 -14.1445 2.00000
17 -13.9216 2.00000
18 -13.8980 2.00000
19 -11.9984 2.00000
20 -11.0620 2.00000
21 -11.0000 2.00000
22 -10.7348 2.00000
23 -10.6936 2.00000
24 -10.5574 2.00000
25 -10.3649 2.00000
26 -10.0320 2.00000
27 -9.9339 2.00000
28 -9.9021 2.00000
29 -9.7947 2.00000
30 -9.7424 2.00000
31 -9.5028 2.00000
32 -9.1885 2.00000
33 -9.0620 2.00000
34 -8.9325 2.00000
35 -8.5831 2.00000
36 -8.4560 2.00000
37 -8.3696 2.00000
38 -8.2869 2.00000
39 -8.2043 2.00000
40 -8.1734 2.00000
41 -7.7651 2.00000
42 -7.4220 2.00000
43 -7.1147 2.00000
44 -6.4366 2.00000
45 -6.0246 2.00000
46 -4.9411 2.00000
47 -4.6787 2.00000
48 -4.0856 2.00000
49 -3.4293 2.00891
50 -2.8228 -0.00891
51 -0.4475 -0.00000
52 -0.1168 -0.00000
53 -0.0159 -0.00000
54 0.1529 -0.00000
55 0.2917 -0.00000
56 0.3952 -0.00000
57 0.5374 -0.00000
58 0.5975 -0.00000
59 0.6145 -0.00000
60 0.6288 -0.00000
61 0.8131 -0.00000
62 0.8720 -0.00000
63 0.9866 -0.00000
64 1.0674 -0.00000
65 1.0959 -0.00000
66 1.1807 -0.00000
67 1.2129 -0.00000
68 1.2636 -0.00000
69 1.3050 -0.00000
70 1.3624 -0.00000
71 1.4139 -0.00000
72 1.4757 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-24.952 0.001 -0.019 0.038 0.014 7.522 -0.000 0.009
0.001 -25.026 0.023 0.017 -0.037 -0.000 7.557 -0.011
-0.019 0.023 -25.000 0.005 -0.042 0.009 -0.011 7.545
0.038 0.017 0.005 -24.941 0.003 -0.018 -0.008 -0.002
0.014 -0.037 -0.042 0.003 -24.953 -0.006 0.017 0.020
7.522 -0.000 0.009 -0.018 -0.006 2.428 0.000 -0.005
-0.000 7.557 -0.011 -0.008 0.017 0.000 2.414 0.005
0.009 -0.011 7.545 -0.002 0.020 -0.005 0.005 2.422
-0.018 -0.008 -0.002 7.517 -0.001 0.008 0.004 0.001
-0.006 0.017 0.020 -0.001 7.522 0.001 -0.008 -0.010
0.002 0.003 -0.000 0.000 0.003 0.001 -0.003 0.007
-0.004 -0.009 0.003 -0.001 -0.009 0.001 0.006 -0.011
0.000 -0.009 -0.003 0.000 -0.006 -0.001 0.007 0.003
0.000 0.006 -0.010 0.000 0.000 -0.002 -0.008 0.004
0.005 0.000 0.000 -0.009 -0.000 -0.006 -0.002 -0.001
0.001 -0.015 -0.005 0.001 -0.009 -0.002 0.012 0.005
0.001 0.009 -0.015 0.001 0.001 -0.003 -0.013 0.005
0.008 0.001 0.001 -0.013 -0.001 -0.009 -0.003 -0.002
total augmentation occupancy for first ion, spin component: 1
2.000 -0.001 -0.001 0.001 0.000 0.007 -0.003 -0.002 0.002 0.006 0.006 0.003 0.044 0.057 -0.102 -0.024
-0.001 2.000 0.000 0.001 -0.001 -0.003 0.004 0.001 0.001 -0.004 0.005 0.007 0.006 -0.017 0.057 -0.002
-0.001 0.000 2.001 0.001 -0.001 -0.002 0.001 0.008 0.004 -0.004 0.001 -0.004 0.065 0.110 0.069 -0.038
0.001 0.001 0.001 2.000 -0.000 0.002 0.001 0.004 0.008 -0.001 -0.003 -0.000 0.057 0.072 0.098 -0.036
0.000 -0.001 -0.001 -0.000 2.000 0.006 -0.004 -0.004 -0.001 0.009 0.007 0.007 0.023 0.044 -0.088 -0.014
0.007 -0.003 -0.002 0.002 0.006 0.070 -0.014 -0.000 0.012 0.051 0.024 -0.001 0.069 0.171 -0.274 -0.019
-0.003 0.004 0.001 0.001 -0.004 -0.014 0.037 0.006 0.002 -0.012 0.051 0.005 -0.123 -0.055 0.164 0.038
-0.002 0.001 0.008 0.004 -0.004 -0.000 0.006 0.046 0.022 -0.006 -0.003 -0.008 0.194 0.142 0.238 -0.054
0.002 0.001 0.004 0.008 -0.001 0.012 0.002 0.022 0.072 -0.001 0.010 -0.001 0.175 0.125 0.129 -0.046
0.006 -0.004 -0.004 -0.001 0.009 0.051 -0.012 -0.006 -0.001 0.074 0.052 0.001 0.075 0.116 -0.316 -0.023
0.006 0.005 0.001 -0.003 0.007 0.024 0.051 -0.003 0.010 0.052 1.737 0.060 -0.258 0.247 -0.018 0.150
0.003 0.007 -0.004 -0.000 0.007 -0.001 0.005 -0.008 -0.001 0.001 0.060 0.008 -0.070 0.009 -0.043 0.024
0.044 0.006 0.065 0.057 0.023 0.069 -0.123 0.194 0.175 0.075 -0.258 -0.070 2.500 0.705 0.192 -0.740
0.057 -0.017 0.110 0.072 0.044 0.171 -0.055 0.142 0.125 0.116 0.247 0.009 0.705 2.345 0.008 -0.236
-0.102 0.057 0.069 0.098 -0.088 -0.274 0.164 0.238 0.129 -0.316 -0.018 -0.043 0.192 0.008 3.552 -0.027
-0.024 -0.002 -0.038 -0.036 -0.014 -0.019 0.038 -0.054 -0.046 -0.023 0.150 0.024 -0.740 -0.236 -0.027 0.237
-0.036 0.009 -0.068 -0.042 -0.027 -0.048 0.013 -0.041 -0.036 -0.038 -0.097 -0.004 -0.236 -0.598 -0.003 0.079
0.060 -0.036 -0.042 -0.057 0.054 0.085 -0.046 -0.067 -0.032 0.100 0.046 0.014 -0.028 -0.001 -1.064 0.005
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.14920 12.14920 12.14920
Ewald 2509.01873 2590.34315 1556.30048 418.95443 -416.30225 12.27711
Hartree 3711.62246 4010.01530 2994.05296 347.94098 -436.32476 -24.94186
E(xc) -382.50743 -383.64332 -383.46929 0.37643 0.06788 -0.08533
Local -7273.22939 -7669.60672 -5606.40432 -766.83316 860.91860 21.31505
n-local -105.71996 -113.09697 -114.06727 1.43908 3.66306 1.47956
augment 190.82465 192.39150 190.45043 -0.59310 -0.92351 -0.72762
Kinetic 1333.78883 1353.70580 1345.59086 3.45203 -9.77884 -11.51320
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.0528942 -7.7420567 -5.3969370 4.7366956 1.3201886 -2.1962957
in kB -1.9239867 -3.6753030 -2.5620297 2.2486004 0.6267189 -1.0426237
external PRESSURE = -2.7204398 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.109E+03 -.113E+03 0.351E+02 0.110E+03 0.113E+03 -.309E+02 -.203E+01 0.471E+00 -.457E+01 0.251E-01 0.285E-01 -.332E-01
-.239E+02 -.121E+03 0.172E+02 0.177E+02 0.111E+03 -.585E+01 0.556E+01 0.969E+01 -.111E+02 0.749E-02 0.316E-02 -.131E-01
0.223E+03 0.862E+02 0.209E+02 -.219E+03 -.847E+02 -.351E+02 -.441E+01 -.154E+01 0.143E+02 0.604E-02 0.481E-02 -.868E-02
-.767E+02 0.200E+03 0.418E+02 0.668E+02 -.201E+03 -.251E+02 0.985E+01 0.117E+01 -.167E+02 0.539E-02 0.618E-02 -.793E-02
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0.142E+02 -.675E+02 0.240E+03 -.142E+02 0.677E+02 -.243E+03 -.419E-01 -.200E+00 0.230E+01 0.425E-02 0.118E-02 -.457E-02
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0.157E+03 0.226E+03 -.803E+02 -.158E+03 -.229E+03 0.814E+02 0.923E+00 0.277E+01 -.102E+01 0.113E-02 -.142E-02 -.248E-02
0.257E+03 -.974E+02 -.847E+02 -.259E+03 0.102E+03 0.849E+02 0.187E+01 -.431E+01 -.120E+00 0.183E-02 0.641E-02 -.609E-02
-.236E+03 0.131E+03 0.318E+02 0.239E+03 -.131E+03 -.321E+02 -.315E+01 0.634E+00 0.280E+00 0.116E-02 0.470E-02 -.505E-02
0.453E+02 0.168E+03 0.217E+03 -.468E+02 -.169E+03 -.220E+03 0.148E+01 0.122E+01 0.289E+01 0.374E-02 0.529E-02 -.569E-02
-.345E+02 -.380E+02 -.582E+02 0.353E+02 0.383E+02 0.634E+02 -.558E+00 -.202E+00 -.539E+01 0.449E-03 0.519E-03 -.314E-02
-.786E+02 0.753E+01 0.307E+02 0.828E+02 -.104E+02 -.328E+02 -.398E+01 0.295E+01 0.220E+01 -.112E-02 0.107E-02 -.159E-02
-.272E+02 -.795E+02 0.235E+02 0.277E+02 0.841E+02 -.253E+02 -.192E+00 -.467E+01 0.202E+01 0.131E-03 -.163E-02 -.130E-02
0.440E+01 -.687E+02 0.585E+02 -.441E+01 0.735E+02 -.609E+02 0.653E-01 -.474E+01 0.218E+01 0.955E-03 -.988E-03 -.422E-03
0.593E+02 0.373E+01 0.563E+02 -.643E+02 -.589E+01 -.572E+02 0.503E+01 0.212E+01 0.488E+00 0.175E-02 0.976E-03 -.136E-02
-.421E+02 0.239E+02 0.700E+02 0.456E+02 -.270E+02 -.729E+02 -.344E+01 0.315E+01 0.264E+01 0.147E-03 0.144E-02 -.253E-03
0.697E+02 -.930E+01 0.102E+03 -.724E+02 0.803E+01 -.108E+03 0.283E+01 0.940E+00 0.697E+01 0.257E-02 0.230E-02 -.290E-02
0.322E+02 -.584E+02 -.153E+02 -.335E+02 0.581E+02 0.169E+02 0.316E+01 0.979E-01 -.170E+01 0.242E-02 0.895E-03 -.367E-02
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-.268E+02 -.789E+01 -.875E+02 0.288E+02 0.959E+01 0.919E+02 -.199E+01 -.170E+01 -.461E+01 0.881E-03 0.700E-03 0.124E-02
-.422E+02 0.707E+02 -.308E+02 0.450E+02 -.752E+02 0.294E+02 -.281E+01 0.456E+01 0.127E+01 0.107E-02 0.129E-03 0.245E-03
0.511E+02 0.301E+02 -.610E+02 -.564E+02 -.316E+02 0.620E+02 0.523E+01 0.149E+01 -.106E+01 0.801E-03 0.341E-03 0.949E-03
0.290E+02 -.731E+02 -.585E+02 -.322E+02 0.776E+02 0.600E+02 0.316E+01 -.435E+01 -.150E+01 0.938E-03 0.246E-02 -.880E-03
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0.340E+02 0.384E+02 -.805E+02 -.345E+02 -.386E+02 0.857E+02 0.509E+00 0.203E+00 -.523E+01 -.680E-04 -.707E-03 0.591E-03
0.814E+02 0.512E+02 0.157E+02 -.861E+02 -.527E+02 -.177E+02 0.473E+01 0.154E+01 0.203E+01 -.544E-03 -.722E-03 -.800E-03
0.962E+02 0.101E+01 0.157E+02 -.101E+03 -.216E+01 -.177E+02 0.486E+01 0.109E+01 0.203E+01 -.951E-03 0.113E-02 -.178E-02
0.485E+02 -.701E+02 -.343E+01 -.470E+02 0.751E+02 0.132E+01 -.161E+01 -.517E+01 0.218E+01 0.157E-02 0.295E-02 -.297E-02
0.476E+02 -.196E+02 -.821E+02 -.481E+02 0.199E+02 0.874E+02 0.459E+00 -.369E+00 -.522E+01 -.167E-04 0.118E-02 0.515E-03
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-.435E+02 0.844E+02 0.546E+01 0.443E+02 -.896E+02 -.563E+01 -.854E+00 0.530E+01 0.193E+00 0.406E-03 0.230E-03 -.764E-03
-.711E+02 -.322E+01 0.590E+02 0.738E+02 0.535E+01 -.631E+02 -.276E+01 -.212E+01 0.411E+01 0.807E-04 0.205E-02 -.130E-02
-.213E+02 0.437E+01 0.907E+02 0.235E+02 -.246E+01 -.952E+02 -.213E+01 -.194E+01 0.454E+01 0.536E-03 0.231E-02 -.153E-02
0.688E+02 0.257E+02 0.479E+02 -.743E+02 -.246E+02 -.480E+02 0.553E+01 -.115E+01 0.277E-01 0.993E-03 0.131E-02 -.208E-02
0.165E+00 0.898E+02 0.318E+02 0.341E+00 -.951E+02 -.319E+02 -.489E+00 0.537E+01 0.208E+00 0.620E-03 0.905E-04 -.110E-02
0.219E+03 -.229E+03 0.433E+02 -.215E+03 0.235E+03 -.105E+02 -.410E+01 -.742E+01 -.326E+02 0.129E-01 0.136E-01 -.301E-01
-----------------------------------------------------------------------------------------------
-.550E+01 -.406E+01 0.408E+02 0.284E-13 0.000E+00 -.279E-12 0.543E+01 0.395E+01 -.406E+02 0.101E+00 0.114E+00 -.167E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.90798 7.88537 7.75876 -0.391451 0.559014 -0.382166
8.68012 10.93498 5.96997 -0.641158 -0.332648 0.296973
5.98279 7.25118 8.00188 -0.091766 -0.023238 0.140858
8.73335 6.10119 6.96628 -0.056280 0.255574 -0.017606
9.92987 11.55138 6.28059 -0.484895 0.324103 0.205305
8.39367 10.88040 4.57522 -0.038374 -0.079587 -0.108052
8.97720 8.41650 9.70358 -0.056244 0.031903 -0.137149
10.41415 8.86758 9.48681 -0.021036 0.077215 -0.021089
8.85239 7.31025 10.75461 -0.052683 0.078385 -0.098210
5.64040 5.92360 8.47734 0.023908 -0.008769 0.022279
5.01536 8.25939 8.41778 -0.120677 -0.072911 0.113405
10.16538 5.81656 7.00280 -0.115584 0.091869 -0.044618
8.10898 5.56538 5.76178 -0.014075 0.061266 0.010966
10.05168 11.59235 7.37866 0.189021 0.163552 -0.203778
10.74677 10.95778 5.83454 0.286022 0.087717 0.073670
9.98453 12.58300 5.84084 0.232512 -0.070842 0.267741
8.38658 11.88946 4.10568 0.062570 0.030064 -0.183395
7.38603 10.45428 4.47858 -0.014701 -0.037247 -0.413014
9.10543 10.23817 4.02416 0.035228 0.043178 -0.225057
6.26847 9.78835 5.90650 0.157278 -0.331114 0.734455
7.65991 10.83132 6.51201 1.890046 -0.187760 -0.073297
11.07308 8.03906 9.18655 -0.021191 -0.005177 -0.006836
10.49062 9.65483 8.72491 0.039994 0.022842 -0.002459
10.81617 9.27150 10.43384 0.023274 0.002342 -0.021049
9.27387 7.67764 11.71367 -0.045835 -0.002551 -0.138700
9.41874 6.40580 10.48831 -0.011858 -0.012512 -0.063560
7.81135 7.02021 10.95349 -0.031335 -0.018401 -0.047140
8.35382 9.27212 9.99778 -0.014766 0.102706 0.039329
6.39405 5.18287 8.17803 0.032340 -0.019219 -0.003590
5.53754 5.88475 9.58470 0.006223 -0.041366 -0.008385
4.66345 5.60924 8.05806 0.032855 -0.004723 -0.009776
4.01822 8.01993 8.00737 -0.102704 -0.068055 0.032018
5.31671 9.24066 8.02594 -0.110571 -0.104542 0.061745
4.92334 8.32027 9.52204 -0.094643 -0.083749 0.082415
10.61500 6.17398 7.93857 0.000123 0.049546 0.023889
10.32958 4.71902 6.95878 -0.114666 0.107390 0.013872
10.72715 6.25482 6.15369 0.004989 0.011243 -0.004252
8.55600 5.96593 4.83016 -0.004970 -0.022867 -0.030810
7.03501 5.79865 5.76228 -0.035235 -0.007251 -0.042167
8.22080 4.46324 5.72803 0.017227 0.051529 0.070862
6.62355 9.92058 6.82006 -0.346913 -0.616908 0.096376
-----------------------------------------------------------------------------------
total drift: 0.024282 -0.004054 0.005689
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -212.6814890869 eV
energy without entropy= -212.6988941352 energy(sigma->0) = -212.68729077
d Force = 0.2611911E+00[ 0.158E+00, 0.365E+00] d Energy = 0.2574023E+00 0.379E-02
d Force =-0.1005895E+02[-0.106E+02,-0.954E+01] d Ewald =-0.1006254E+02 0.359E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.356E+00 g(Stress)= 0.000E+00
retain information from N= 6 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 3.9023
eigenvalue spectrum of G is 15.3378 3.7014 3.0025 0.5248 0.5248 0.3226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1392458E+00 (-0.1087705E+01)
number of electron 98.0000038 magnetization
augmentation part 10.2008780 magnetization
free energy = -0.212820731970E+03 energy without entropy= -0.212832903923E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 2) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.3052263E-01 (-0.3541406E-01)
number of electron 98.0000037 magnetization
augmentation part 10.2018879 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9561
0.9561
free energy = -0.212851254596E+03 energy without entropy= -0.212863222199E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 3) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.5024634E-03 (-0.1580187E-02)
number of electron 98.0000037 magnetization
augmentation part 10.1999607 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1753
1.1753 1.1753
free energy = -0.212850752132E+03 energy without entropy= -0.212862948568E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 4) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2433853E-03 (-0.2506202E-03)
number of electron 98.0000037 magnetization
augmentation part 10.2001309 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3869
2.2304 1.0376 0.8925
free energy = -0.212850508747E+03 energy without entropy= -0.212862465239E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 5) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2401133E-04 (-0.1272054E-03)
number of electron 98.0000037 magnetization
augmentation part 10.2003145 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2849
2.3007 1.0646 1.0646 0.7096
free energy = -0.212850532758E+03 energy without entropy= -0.212862538646E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 6) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1315010E-04 (-0.3039883E-04)
number of electron 98.0000037 magnetization
augmentation part 10.2000988 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3035
2.4120 1.3383 1.3383 0.8001 0.6289
free energy = -0.212850519608E+03 energy without entropy= -0.212862484835E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 7) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.4668604E-05 (-0.4834206E-05)
number of electron 98.0000037 magnetization
augmentation part 10.2000988 magnetization
free energy = -0.212850524277E+03 energy without entropy= -0.212862485729E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.8683 2 -71.6232 3 -72.1710 4 -72.9410 5 -58.1043
6 -57.9911 7 -58.9310 8 -58.2862 9 -58.3757 10 -58.2710
11 -57.6982 12 -58.8259 13 -58.6744 14 -41.1323 15 -40.5915
16 -40.6686 17 -40.6371 18 -41.0439 19 -40.7489 20 -42.9079
21 -40.6471 22 -41.5599 23 -41.5351 24 -41.5229 25 -41.6116
26 -41.5636 27 -41.5899 28 -41.7557 29 -41.1499 30 -40.8717
31 -40.9190 32 -40.6086 33 -40.3226 34 -40.5765 35 -41.6999
36 -41.5555 37 -41.4135 38 -41.3160 39 -41.4777 40 -41.4342
41 -78.2805
E-fermi : -3.3699 XC(G=0): -1.3322 alpha+bet : -0.6947
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3994 2.00000
2 -25.3596 2.00000
3 -25.3033 2.00000
4 -25.2220 2.00000
5 -25.1984 2.00000
6 -22.3045 2.00000
7 -21.7439 2.00000
8 -21.1318 2.00000
9 -21.0307 2.00000
10 -19.2985 2.00000
11 -17.0668 2.00000
12 -16.7932 2.00000
13 -16.4395 2.00000
14 -16.3936 2.00000
15 -14.7245 2.00000
16 -14.1370 2.00000
17 -14.0989 2.00000
18 -13.8906 2.00000
19 -11.9703 2.00000
20 -11.1844 2.00000
21 -10.9855 2.00000
22 -10.7142 2.00000
23 -10.6798 2.00000
24 -10.5358 2.00000
25 -10.3560 2.00000
26 -10.0243 2.00000
27 -9.9189 2.00000
28 -9.9059 2.00000
29 -9.8011 2.00000
30 -9.7409 2.00000
31 -9.4698 2.00000
32 -9.1660 2.00000
33 -9.0400 2.00000
34 -8.9113 2.00000
35 -8.5478 2.00000
36 -8.4290 2.00000
37 -8.3647 2.00000
38 -8.2743 2.00000
39 -8.1883 2.00000
40 -8.1715 2.00000
41 -7.8468 2.00000
42 -7.5138 2.00000
43 -7.0901 2.00000
44 -6.4075 2.00000
45 -6.0237 2.00000
46 -4.9113 2.00000
47 -4.6972 2.00000
48 -4.0459 2.00002
49 -3.5385 2.00044
50 -2.8033 -0.00046
51 -0.4442 -0.00000
52 -0.0980 -0.00000
53 0.0082 -0.00000
54 0.1491 -0.00000
55 0.2878 -0.00000
56 0.3909 -0.00000
57 0.5517 -0.00000
58 0.6002 -0.00000
59 0.6198 -0.00000
60 0.6529 -0.00000
61 0.8184 -0.00000
62 0.8731 -0.00000
63 0.9782 -0.00000
64 1.0664 -0.00000
65 1.0967 -0.00000
66 1.1802 -0.00000
67 1.2129 -0.00000
68 1.2654 -0.00000
69 1.3019 -0.00000
70 1.3717 -0.00000
71 1.4239 -0.00000
72 1.4732 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-24.935 0.003 -0.017 0.034 0.014 7.513 -0.001 0.008
0.003 -25.012 0.021 0.015 -0.033 -0.001 7.549 -0.010
-0.017 0.021 -24.987 0.006 -0.042 0.008 -0.010 7.538
0.034 0.015 0.006 -24.927 0.005 -0.016 -0.007 -0.003
0.014 -0.033 -0.042 0.005 -24.937 -0.006 0.016 0.020
7.513 -0.001 0.008 -0.016 -0.006 2.431 0.001 -0.005
-0.001 7.549 -0.010 -0.007 0.016 0.001 2.418 0.004
0.008 -0.010 7.538 -0.003 0.020 -0.005 0.004 2.425
-0.016 -0.007 -0.003 7.510 -0.002 0.008 0.004 0.001
-0.006 0.016 0.020 -0.002 7.513 0.001 -0.008 -0.010
0.002 0.003 -0.000 0.000 0.003 0.001 -0.002 0.007
-0.004 -0.008 0.003 -0.001 -0.009 -0.000 0.005 -0.011
0.001 -0.009 -0.003 0.000 -0.006 -0.001 0.007 0.003
0.000 0.006 -0.011 0.001 0.000 -0.002 -0.008 0.004
0.006 0.000 -0.000 -0.009 0.000 -0.006 -0.002 -0.001
0.001 -0.015 -0.005 0.001 -0.010 -0.002 0.012 0.005
0.001 0.010 -0.016 0.002 0.001 -0.004 -0.012 0.005
0.009 0.001 0.000 -0.014 -0.000 -0.009 -0.004 -0.002
total augmentation occupancy for first ion, spin component: 1
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-0.001 2.000 0.000 0.001 -0.001 -0.003 0.004 0.001 0.002 -0.004 0.005 0.006 0.009 -0.019 0.058 -0.003
-0.001 0.000 2.001 0.000 -0.001 -0.003 0.001 0.007 0.004 -0.004 0.001 -0.004 0.066 0.112 0.071 -0.039
0.000 0.001 0.000 2.000 -0.000 0.002 0.002 0.004 0.008 -0.001 -0.003 -0.000 0.058 0.066 0.101 -0.036
0.000 -0.001 -0.001 -0.000 2.000 0.006 -0.004 -0.004 -0.001 0.008 0.007 0.007 0.024 0.044 -0.088 -0.014
0.007 -0.003 -0.003 0.002 0.006 0.073 -0.013 -0.000 0.011 0.052 0.024 -0.001 0.056 0.175 -0.276 -0.016
-0.003 0.004 0.001 0.002 -0.004 -0.013 0.037 0.006 0.002 -0.011 0.048 0.004 -0.122 -0.052 0.165 0.038
-0.003 0.001 0.007 0.004 -0.004 -0.000 0.006 0.046 0.022 -0.005 -0.004 -0.008 0.192 0.140 0.237 -0.053
0.002 0.002 0.004 0.008 -0.001 0.011 0.002 0.022 0.072 -0.002 0.011 -0.001 0.178 0.118 0.132 -0.047
0.006 -0.004 -0.004 -0.001 0.008 0.052 -0.011 -0.005 -0.002 0.072 0.052 0.001 0.066 0.118 -0.307 -0.020
0.007 0.005 0.001 -0.003 0.007 0.024 0.048 -0.004 0.011 0.052 1.732 0.060 -0.258 0.249 -0.027 0.149
0.003 0.006 -0.004 -0.000 0.007 -0.001 0.004 -0.008 -0.001 0.001 0.060 0.008 -0.068 0.009 -0.043 0.023
0.035 0.009 0.066 0.058 0.024 0.056 -0.122 0.192 0.178 0.066 -0.258 -0.068 2.504 0.650 0.196 -0.742
0.058 -0.019 0.112 0.066 0.044 0.175 -0.052 0.140 0.118 0.118 0.249 0.009 0.650 2.327 0.007 -0.217
-0.106 0.058 0.071 0.101 -0.088 -0.276 0.165 0.237 0.132 -0.307 -0.027 -0.043 0.196 0.007 3.548 -0.029
-0.019 -0.003 -0.039 -0.036 -0.014 -0.016 0.038 -0.053 -0.047 -0.020 0.149 0.023 -0.742 -0.217 -0.029 0.237
-0.037 0.010 -0.069 -0.038 -0.027 -0.049 0.012 -0.040 -0.034 -0.038 -0.098 -0.004 -0.217 -0.592 -0.001 0.073
0.062 -0.036 -0.043 -0.059 0.054 0.086 -0.046 -0.067 -0.033 0.097 0.051 0.014 -0.030 0.001 -1.062 0.006
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.14920 12.14920 12.14920
Ewald 2508.34370 2599.06470 1557.92040 419.98056 -431.97808 8.45861
Hartree 3714.88547 4016.48859 2994.27662 348.97843 -445.34326 -27.00678
E(xc) -382.63881 -383.75133 -383.57993 0.35718 0.05082 -0.08651
Local -7275.72280 -7685.58829 -5606.52772 -768.91941 885.24398 26.66757
n-local -106.31369 -113.74410 -114.86233 1.33719 3.48209 1.42516
augment 190.91281 192.51460 190.49769 -0.54131 -0.90976 -0.70118
Kinetic 1334.17596 1355.08672 1345.39041 4.23690 -9.65101 -11.02301
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.2081498 -7.7799115 -4.7356553 5.4295299 0.8947795 -2.2661446
in kB -1.9976895 -3.6932734 -2.2481065 2.5775022 0.4247690 -1.0757824
external PRESSURE = -2.6463565 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.112E+03 -.112E+03 0.364E+02 0.113E+03 0.111E+03 -.320E+02 -.178E+01 0.755E+00 -.472E+01 0.219E-01 0.423E-01 -.314E-01
-.270E+02 -.121E+03 0.219E+02 0.231E+02 0.111E+03 -.124E+02 0.400E+01 0.105E+02 -.983E+01 0.287E-02 0.111E-01 0.174E-02
0.223E+03 0.886E+02 0.185E+02 -.219E+03 -.870E+02 -.325E+02 -.448E+01 -.160E+01 0.141E+02 0.982E-02 0.725E-02 -.589E-02
-.770E+02 0.198E+03 0.406E+02 0.670E+02 -.199E+03 -.238E+02 0.996E+01 0.102E+01 -.169E+02 0.588E-02 0.902E-02 -.770E-02
-.179E+03 -.157E+03 -.870E+01 0.181E+03 0.159E+03 0.888E+01 -.239E+01 -.191E+01 -.645E+00 0.461E-02 0.158E-01 0.264E-02
0.137E+02 -.683E+02 0.239E+03 -.137E+02 0.685E+02 -.242E+03 -.810E-02 -.201E+00 0.249E+01 0.499E-02 0.757E-02 -.949E-02
-.418E+02 -.740E+02 -.154E+03 0.420E+02 0.739E+02 0.153E+03 -.318E+00 0.261E+00 0.858E-01 0.480E-02 0.945E-02 -.403E-02
-.205E+03 -.845E+02 -.846E+02 0.205E+03 0.848E+02 0.844E+02 -.310E+00 -.296E+00 0.196E+00 0.623E-02 0.133E-01 -.658E-02
-.272E+02 0.892E+02 -.223E+03 0.270E+02 -.895E+02 0.223E+03 0.103E+00 0.315E+00 -.241E+00 0.403E-02 0.284E-02 0.371E-02
0.157E+03 0.228E+03 -.806E+02 -.158E+03 -.230E+03 0.816E+02 0.897E+00 0.275E+01 -.102E+01 0.376E-02 0.301E-02 -.294E-02
0.258E+03 -.968E+02 -.859E+02 -.260E+03 0.101E+03 0.861E+02 0.183E+01 -.437E+01 -.104E+00 0.708E-02 0.560E-02 -.491E-02
-.235E+03 0.131E+03 0.314E+02 0.238E+03 -.131E+03 -.316E+02 -.308E+01 0.667E+00 0.326E+00 -.184E-02 0.401E-02 -.491E-02
0.448E+02 0.169E+03 0.216E+03 -.463E+02 -.170E+03 -.219E+03 0.146E+01 0.123E+01 0.284E+01 0.552E-02 0.411E-02 -.309E-02
-.356E+02 -.377E+02 -.586E+02 0.364E+02 0.380E+02 0.645E+02 -.728E+00 -.165E+00 -.560E+01 0.120E-03 0.275E-02 -.250E-02
-.776E+02 0.680E+01 0.303E+02 0.810E+02 -.909E+01 -.320E+02 -.370E+01 0.273E+01 0.204E+01 -.317E-03 0.301E-02 -.518E-03
-.280E+02 -.797E+02 0.241E+02 0.285E+02 0.847E+02 -.260E+02 -.338E+00 -.480E+01 0.214E+01 0.298E-03 0.158E-03 0.442E-03
0.407E+01 -.686E+02 0.583E+02 -.407E+01 0.734E+02 -.606E+02 0.384E-01 -.474E+01 0.218E+01 0.154E-02 0.940E-03 -.505E-03
0.592E+02 0.367E+01 0.563E+02 -.642E+02 -.581E+01 -.572E+02 0.502E+01 0.212E+01 0.521E+00 0.197E-02 0.208E-02 -.156E-02
-.424E+02 0.236E+02 0.698E+02 0.458E+02 -.267E+02 -.726E+02 -.346E+01 0.313E+01 0.264E+01 0.502E-03 0.246E-02 -.859E-03
0.700E+02 -.105E+02 0.104E+03 -.731E+02 0.909E+01 -.111E+03 0.296E+01 0.911E+00 0.748E+01 0.388E-02 0.324E-02 0.122E-02
0.373E+02 -.550E+02 -.194E+02 -.403E+02 0.546E+02 0.219E+02 0.432E+01 0.441E+00 -.238E+01 0.103E-02 0.180E-02 -.573E-03
-.799E+02 0.322E+02 -.290E+01 0.832E+02 -.362E+02 0.143E+01 -.332E+01 0.405E+01 0.147E+01 0.800E-03 0.234E-02 -.102E-02
-.466E+02 -.588E+02 0.172E+02 0.471E+02 0.629E+02 -.211E+02 -.446E+00 -.400E+01 0.387E+01 0.326E-03 0.395E-02 -.253E-02
-.534E+02 -.372E+02 -.679E+02 0.554E+02 0.391E+02 0.724E+02 -.201E+01 -.197E+01 -.458E+01 0.835E-03 0.260E-02 -.758E-03
-.269E+02 -.779E+01 -.875E+02 0.289E+02 0.952E+01 0.920E+02 -.201E+01 -.169E+01 -.464E+01 0.892E-03 0.995E-03 0.135E-02
-.421E+02 0.706E+02 -.307E+02 0.449E+02 -.750E+02 0.294E+02 -.279E+01 0.452E+01 0.125E+01 0.108E-02 0.282E-03 0.600E-03
0.509E+02 0.302E+02 -.609E+02 -.562E+02 -.318E+02 0.619E+02 0.522E+01 0.151E+01 -.106E+01 0.124E-02 0.697E-03 0.121E-02
0.287E+02 -.729E+02 -.587E+02 -.318E+02 0.773E+02 0.602E+02 0.313E+01 -.432E+01 -.152E+01 0.487E-03 0.430E-02 -.715E-03
-.579E+01 0.874E+02 -.612E+00 0.963E+01 -.913E+02 -.898E+00 -.381E+01 0.381E+01 0.151E+01 0.130E-02 -.773E-03 -.891E-03
0.339E+02 0.385E+02 -.806E+02 -.344E+02 -.388E+02 0.859E+02 0.511E+00 0.204E+00 -.524E+01 0.335E-03 -.449E-03 0.702E-03
0.814E+02 0.513E+02 0.157E+02 -.861E+02 -.529E+02 -.178E+02 0.472E+01 0.153E+01 0.204E+01 -.307E-03 -.771E-03 -.791E-03
0.963E+02 0.110E+01 0.157E+02 -.101E+03 -.225E+01 -.177E+02 0.485E+01 0.108E+01 0.204E+01 -.111E-03 0.129E-02 -.112E-02
0.491E+02 -.702E+02 -.377E+01 -.476E+02 0.752E+02 0.164E+01 -.162E+01 -.517E+01 0.220E+01 0.299E-02 0.355E-02 -.248E-02
0.476E+02 -.195E+02 -.824E+02 -.482E+02 0.198E+02 0.877E+02 0.455E+00 -.369E+00 -.524E+01 0.683E-03 0.157E-02 0.294E-03
-.701E+02 0.138E+02 -.443E+02 0.724E+02 -.121E+02 0.489E+02 -.234E+01 -.173E+01 -.470E+01 0.227E-03 0.927E-03 -.109E-02
-.435E+02 0.844E+02 0.532E+01 0.442E+02 -.896E+02 -.549E+01 -.861E+00 0.531E+01 0.183E+00 0.189E-03 -.528E-03 -.765E-03
-.712E+02 -.308E+01 0.588E+02 0.739E+02 0.521E+01 -.629E+02 -.277E+01 -.211E+01 0.411E+01 -.286E-03 0.164E-02 -.102E-02
-.214E+02 0.460E+01 0.906E+02 0.235E+02 -.271E+01 -.952E+02 -.213E+01 -.192E+01 0.454E+01 0.728E-03 0.169E-02 -.114E-02
0.687E+02 0.260E+02 0.479E+02 -.742E+02 -.249E+02 -.480E+02 0.552E+01 -.114E+01 0.343E-01 0.149E-02 0.824E-03 -.171E-02
0.697E-01 0.898E+02 0.316E+02 0.444E+00 -.951E+02 -.317E+02 -.491E+00 0.536E+01 0.202E+00 0.893E-03 -.762E-03 -.958E-03
0.219E+03 -.234E+03 0.458E+02 -.214E+03 0.243E+03 -.120E+02 -.463E+01 -.924E+01 -.329E+02 0.131E-01 0.834E-02 -.113E-01
-----------------------------------------------------------------------------------------------
-.529E+01 -.268E+01 0.408E+02 -.284E-13 -.199E-12 0.135E-12 0.518E+01 0.251E+01 -.407E+02 0.116E+00 0.184E+00 -.102E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.89548 7.90144 7.74794 -0.452114 0.529386 -0.338790
8.67183 10.92618 5.97434 0.106471 -0.177290 -0.248368
5.97987 7.25022 8.00625 -0.059395 -0.001165 0.115155
8.73171 6.10900 6.96556 -0.099142 0.257897 -0.045842
9.91448 11.56354 6.29120 0.075430 -0.479328 -0.463775
8.39080 10.87927 4.56975 -0.050255 -0.038534 0.064488
8.97573 8.41733 9.69962 -0.106907 0.150100 -0.133922
10.41328 8.86992 9.48607 0.007623 -0.031024 -0.026701
8.85072 7.31277 10.75151 -0.040755 -0.056270 -0.170048
5.64108 5.92333 8.47801 0.012833 -0.056419 0.022798
5.01184 8.25722 8.42111 -0.169333 -0.090694 0.099846
10.16188 5.81931 7.00138 -0.038677 0.169049 0.064375
8.10862 5.56734 5.76220 -0.024605 0.078896 0.003001
10.05586 11.59629 7.37259 0.142176 0.187439 0.242101
10.75288 10.95754 5.83472 -0.262896 0.442712 0.352412
9.98956 12.57993 5.84748 0.109467 0.181256 0.177073
8.38885 11.89010 4.10149 0.043051 -0.026050 -0.129108
7.38349 10.45220 4.46679 0.011136 -0.019046 -0.383645
9.10720 10.23950 4.02056 0.017157 0.052154 -0.160657
6.27223 9.77800 5.92584 -0.112769 -0.467270 -0.068066
7.71637 10.83078 6.50962 1.370739 0.035943 0.134830
11.07247 8.03883 9.18628 -0.051998 0.040845 0.001473
10.49191 9.65558 8.72487 0.044632 0.055836 -0.030843
10.81673 9.27156 10.43321 0.012214 0.007771 -0.012579
9.27245 7.67770 11.70931 -0.026269 0.031829 -0.099904
9.41839 6.40543 10.48623 -0.052966 0.056571 -0.054206
7.81041 7.01969 10.95197 -0.023129 -0.004017 -0.059033
8.35339 9.27518 9.99889 0.021395 0.046546 0.012598
6.39507 5.18241 8.17791 0.027150 -0.000685 0.000318
5.53776 5.88352 9.58445 0.001974 -0.055555 0.021010
4.66450 5.60915 8.05777 0.026236 -0.017639 -0.005400
4.01517 8.01783 8.00839 -0.102055 -0.068193 0.046869
5.31332 9.23758 8.02782 -0.115148 -0.107000 0.068762
4.92047 8.31773 9.52442 -0.108858 -0.086835 0.114024
10.61497 6.17560 7.93941 -0.040882 0.028354 -0.050781
10.32590 4.72238 6.95918 -0.134493 0.082180 0.007331
10.72727 6.25518 6.15357 0.002432 0.014970 -0.014249
8.55582 5.96523 4.82917 -0.009717 -0.025558 -0.028337
7.03392 5.79845 5.76101 -0.028041 -0.005065 -0.042110
8.22137 4.46497 5.73031 0.023653 0.058948 0.084610
6.61404 9.89834 6.82644 0.054633 -0.695047 0.933290
-----------------------------------------------------------------------------------
total drift: -0.001452 0.018648 0.010611
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -212.8505242768 eV
energy without entropy= -212.8624857295 energy(sigma->0) = -212.85451143
d Force = 0.1661491E+00[ 0.122E+00, 0.210E+00] d Energy = 0.1690352E+00-0.289E-02
d Force =-0.9668370E+01[-0.100E+02,-0.931E+01] d Ewald =-0.9666393E+01-0.198E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.283E+00 g(Stress)= 0.000E+00
retain information from N= 7 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 4.6372
eigenvalue spectrum of G is 18.4436 6.8332 4.7343 0.7334 0.7334 0.4913 0.4913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1300015E+00 (-0.2157528E+01)
number of electron 98.0000029 magnetization
augmentation part 10.2007713 magnetization
free energy = -0.212980521135E+03 energy without entropy= -0.212992291778E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 2) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.5821416E-01 (-0.6899105E-01)
number of electron 98.0000029 magnetization
augmentation part 10.2087599 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8401
0.8401
free energy = -0.213038735299E+03 energy without entropy= -0.213050594260E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 3) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.1155330E-02 (-0.3060292E-02)
number of electron 98.0000029 magnetization
augmentation part 10.2065780 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0828
1.0828 1.0828
free energy = -0.213037579968E+03 energy without entropy= -0.213049480167E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 4) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.5640213E-03 (-0.5849516E-03)
number of electron 98.0000029 magnetization
augmentation part 10.2050528 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2990
1.8503 1.0233 1.0233
free energy = -0.213037015947E+03 energy without entropy= -0.213048935872E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 5) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.1187647E-03 (-0.1536627E-03)
number of electron 98.0000029 magnetization
augmentation part 10.2061491 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2490
2.1505 0.9382 0.9382 0.9691
free energy = -0.213037134712E+03 energy without entropy= -0.213049277117E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 6) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2831327E-05 (-0.3125413E-04)
number of electron 98.0000029 magnetization
augmentation part 10.2059234 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3245
2.3383 0.8942 0.8942 1.2480 1.2480
free energy = -0.213037137543E+03 energy without entropy= -0.213049336094E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 7) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.4173194E-05 (-0.7402532E-05)
number of electron 98.0000029 magnetization
augmentation part 10.2059234 magnetization
free energy = -0.213037133370E+03 energy without entropy= -0.213049367940E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.8276 2 -71.7570 3 -72.1167 4 -72.8850 5 -58.1721
6 -58.0800 7 -58.8991 8 -58.2637 9 -58.3414 10 -58.2273
11 -57.6553 12 -58.7893 13 -58.6400 14 -41.0027 15 -40.8507
16 -40.6468 17 -40.6102 18 -41.0746 19 -40.7321 20 -42.8322
21 -41.0797 22 -41.5614 23 -41.4990 24 -41.4956 25 -41.5602
26 -41.5592 27 -41.5505 28 -41.7534 29 -41.1131 30 -40.8364
31 -40.8857 32 -40.5896 33 -40.2978 34 -40.5449 35 -41.6963
36 -41.5063 37 -41.3718 38 -41.2813 39 -41.4513 40 -41.3969
41 -78.3431
E-fermi : -3.4864 XC(G=0): -1.3342 alpha+bet : -0.6947
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3598 2.00000
2 -25.3161 2.00000
3 -25.2629 2.00000
4 -25.1763 2.00000
5 -25.1629 2.00000
6 -22.2742 2.00000
7 -21.6831 2.00000
8 -21.2808 2.00000
9 -21.0125 2.00000
10 -19.2492 2.00000
11 -17.0242 2.00000
12 -16.7546 2.00000
13 -16.4831 2.00000
14 -16.3669 2.00000
15 -14.6840 2.00000
16 -14.2889 2.00000
17 -14.0915 2.00000
18 -13.8619 2.00000
19 -11.9287 2.00000
20 -11.2865 2.00000
21 -10.9540 2.00000
22 -10.6747 2.00000
23 -10.6356 2.00000
24 -10.5020 2.00000
25 -10.3199 2.00000
26 -10.0111 2.00000
27 -9.9494 2.00000
28 -9.8963 2.00000
29 -9.8708 2.00000
30 -9.7118 2.00000
31 -9.4622 2.00000
32 -9.1302 2.00000
33 -8.9934 2.00000
34 -8.8844 2.00000
35 -8.5203 2.00000
36 -8.4248 2.00000
37 -8.4022 2.00000
38 -8.2723 2.00000
39 -8.1934 2.00000
40 -8.1634 2.00000
41 -7.8613 2.00000
42 -7.6007 2.00000
43 -7.0684 2.00000
44 -6.3629 2.00000
45 -6.0625 2.00000
46 -4.8773 2.00000
47 -4.7476 2.00000
48 -4.0013 2.00165
49 -3.6540 1.99835
50 -2.7441 -0.00000
51 -0.4322 -0.00000
52 -0.0682 -0.00000
53 0.0031 -0.00000
54 0.1519 -0.00000
55 0.3021 -0.00000
56 0.4041 -0.00000
57 0.5627 -0.00000
58 0.5993 -0.00000
59 0.6202 -0.00000
60 0.6747 -0.00000
61 0.8286 -0.00000
62 0.8858 -0.00000
63 0.9852 -0.00000
64 1.0768 -0.00000
65 1.1068 -0.00000
66 1.1620 -0.00000
67 1.2305 -0.00000
68 1.2583 -0.00000
69 1.2920 -0.00000
70 1.3737 -0.00000
71 1.4337 -0.00000
72 1.4669 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-24.899 0.005 -0.014 0.029 0.014 7.493 -0.002 0.007
0.005 -24.980 0.018 0.014 -0.027 -0.002 7.532 -0.009
-0.014 0.018 -24.957 0.007 -0.041 0.007 -0.009 7.521
0.029 0.014 0.007 -24.896 0.006 -0.014 -0.006 -0.003
0.014 -0.027 -0.041 0.006 -24.903 -0.006 0.013 0.019
7.493 -0.002 0.007 -0.014 -0.006 2.440 0.001 -0.004
-0.002 7.532 -0.009 -0.006 0.013 0.001 2.425 0.004
0.007 -0.009 7.521 -0.003 0.019 -0.004 0.004 2.432
-0.014 -0.006 -0.003 7.492 -0.003 0.007 0.004 0.001
-0.006 0.013 0.019 -0.003 7.495 0.001 -0.007 -0.009
0.002 0.003 -0.000 0.000 0.003 0.002 -0.001 0.007
-0.004 -0.007 0.003 -0.001 -0.009 -0.001 0.003 -0.012
0.001 -0.010 -0.004 0.000 -0.007 -0.001 0.007 0.003
0.000 0.007 -0.011 0.001 0.000 -0.002 -0.007 0.003
0.006 0.000 -0.000 -0.010 0.001 -0.005 -0.002 -0.001
0.002 -0.016 -0.005 0.001 -0.010 -0.002 0.012 0.005
0.001 0.010 -0.017 0.003 0.001 -0.004 -0.012 0.005
0.009 0.001 -0.000 -0.015 0.001 -0.009 -0.004 -0.002
total augmentation occupancy for first ion, spin component: 1
2.000 -0.001 -0.001 0.000 0.000 0.007 -0.003 -0.003 0.002 0.006 0.007 0.003 0.026 0.060 -0.112 -0.013
-0.001 2.000 0.000 0.001 -0.001 -0.003 0.003 0.001 0.002 -0.004 0.005 0.005 0.012 -0.023 0.060 -0.005
-0.001 0.000 2.001 0.000 -0.001 -0.003 0.001 0.007 0.004 -0.004 0.001 -0.005 0.068 0.115 0.073 -0.040
0.000 0.001 0.000 2.000 -0.000 0.002 0.002 0.004 0.008 -0.001 -0.003 0.000 0.060 0.060 0.104 -0.038
0.000 -0.001 -0.001 -0.000 2.000 0.006 -0.004 -0.004 -0.001 0.008 0.007 0.007 0.024 0.045 -0.088 -0.014
0.007 -0.003 -0.003 0.002 0.006 0.077 -0.011 -0.000 0.008 0.053 0.024 -0.001 0.032 0.181 -0.278 -0.009
-0.003 0.003 0.001 0.002 -0.004 -0.011 0.037 0.006 0.002 -0.009 0.043 0.003 -0.123 -0.047 0.168 0.038
-0.003 0.001 0.007 0.004 -0.004 -0.000 0.006 0.046 0.022 -0.005 -0.006 -0.009 0.187 0.138 0.237 -0.051
0.002 0.002 0.004 0.008 -0.001 0.008 0.002 0.022 0.072 -0.003 0.011 -0.002 0.182 0.106 0.136 -0.048
0.006 -0.004 -0.004 -0.001 0.008 0.053 -0.009 -0.005 -0.003 0.071 0.053 0.001 0.050 0.122 -0.297 -0.015
0.007 0.005 0.001 -0.003 0.007 0.024 0.043 -0.006 0.011 0.053 1.725 0.061 -0.256 0.250 -0.044 0.145
0.003 0.005 -0.005 0.000 0.007 -0.001 0.003 -0.009 -0.002 0.001 0.061 0.008 -0.064 0.008 -0.047 0.022
0.026 0.012 0.068 0.060 0.024 0.032 -0.123 0.187 0.182 0.050 -0.256 -0.064 2.536 0.567 0.197 -0.755
0.060 -0.023 0.115 0.060 0.045 0.181 -0.047 0.138 0.106 0.122 0.250 0.008 0.567 2.309 0.006 -0.187
-0.112 0.060 0.073 0.104 -0.088 -0.278 0.168 0.237 0.136 -0.297 -0.044 -0.047 0.197 0.006 3.567 -0.029
-0.013 -0.005 -0.040 -0.038 -0.014 -0.009 0.038 -0.051 -0.048 -0.015 0.145 0.022 -0.755 -0.187 -0.029 0.242
-0.038 0.013 -0.071 -0.035 -0.028 -0.050 0.010 -0.039 -0.031 -0.039 -0.098 -0.004 -0.188 -0.586 -0.000 0.063
0.066 -0.038 -0.044 -0.061 0.054 0.086 -0.046 -0.067 -0.034 0.095 0.059 0.016 -0.031 0.002 -1.070 0.006
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.14920 12.14920 12.14920
Ewald 2515.71341 2606.77800 1557.36292 415.83997 -451.97210 1.63834
Hartree 3723.05875 4021.39626 2996.38663 350.42881 -458.00514 -32.04300
E(xc) -382.67632 -383.74562 -383.57536 0.32139 0.02631 -0.07552
Local -7290.40449 -7698.99655 -5607.75404 -767.51366 918.18437 37.42232
n-local -106.64599 -114.19494 -115.27516 1.32586 3.13812 1.56603
augment 190.96535 192.64876 190.57302 -0.49130 -0.88268 -0.66252
Kinetic 1333.93821 1355.97751 1344.62414 5.41465 -9.48718 -11.03160
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.9018827 -7.9873877 -5.5086452 5.3257259 1.0016973 -3.1859530
in kB -1.8522987 -3.7917664 -2.6150597 2.5282244 0.4755249 -1.5124331
external PRESSURE = -2.7530416 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.117E+03 -.108E+03 0.377E+02 0.118E+03 0.107E+03 -.330E+02 -.153E+01 0.113E+01 -.493E+01 0.138E-01 0.830E-01 -.433E-01
-.291E+02 -.120E+03 0.254E+02 0.272E+02 0.109E+03 -.169E+02 0.257E+01 0.113E+02 -.870E+01 0.642E-02 0.108E-01 -.826E-02
0.224E+03 0.924E+02 0.151E+02 -.219E+03 -.909E+02 -.289E+02 -.463E+01 -.164E+01 0.139E+02 0.579E-02 0.181E-01 -.112E-01
-.779E+02 0.195E+03 0.394E+02 0.678E+02 -.196E+03 -.223E+02 0.101E+02 0.858E+00 -.171E+02 0.269E-02 0.158E-01 -.830E-02
-.177E+03 -.158E+03 -.905E+01 0.180E+03 0.160E+03 0.966E+01 -.261E+01 -.161E+01 -.119E+00 -.118E-02 0.205E-02 -.904E-02
0.163E+02 -.698E+02 0.240E+03 -.164E+02 0.700E+02 -.243E+03 0.943E-01 -.292E+00 0.247E+01 0.524E-02 0.758E-02 0.700E-02
-.419E+02 -.730E+02 -.153E+03 0.422E+02 0.727E+02 0.152E+03 -.242E+00 0.225E+00 0.123E+00 0.221E-02 0.156E-01 -.946E-02
-.205E+03 -.836E+02 -.848E+02 0.205E+03 0.839E+02 0.846E+02 -.312E+00 -.166E+00 0.164E+00 0.300E-02 0.158E-01 -.108E-01
-.275E+02 0.893E+02 -.222E+03 0.273E+02 -.896E+02 0.222E+03 0.823E-01 0.411E+00 -.131E+00 0.422E-02 0.631E-02 -.194E-03
0.156E+03 0.229E+03 -.808E+02 -.156E+03 -.232E+03 0.818E+02 0.859E+00 0.277E+01 -.100E+01 0.218E-03 0.420E-02 -.347E-02
0.261E+03 -.957E+02 -.873E+02 -.262E+03 0.100E+03 0.875E+02 0.184E+01 -.437E+01 -.867E-01 0.273E-02 0.155E-01 -.940E-02
-.234E+03 0.130E+03 0.307E+02 0.237E+03 -.131E+03 -.310E+02 -.305E+01 0.590E+00 0.211E+00 0.576E-02 0.785E-02 -.406E-02
0.442E+02 0.169E+03 0.216E+03 -.456E+02 -.170E+03 -.218E+03 0.143E+01 0.121E+01 0.277E+01 0.114E-02 0.718E-02 -.885E-02
-.351E+02 -.383E+02 -.576E+02 0.358E+02 0.386E+02 0.624E+02 -.693E+00 -.241E+00 -.526E+01 -.860E-03 0.160E-02 -.436E-02
-.789E+02 0.686E+01 0.302E+02 0.831E+02 -.967E+01 -.322E+02 -.403E+01 0.290E+01 0.213E+01 -.307E-02 0.328E-02 -.564E-03
-.277E+02 -.796E+02 0.230E+02 0.281E+02 0.843E+02 -.248E+02 -.346E+00 -.475E+01 0.198E+01 -.693E-03 -.265E-02 0.103E-04
0.400E+01 -.683E+02 0.581E+02 -.399E+01 0.727E+02 -.602E+02 0.108E-01 -.464E+01 0.216E+01 0.924E-03 -.118E-02 0.268E-02
0.592E+02 0.347E+01 0.564E+02 -.641E+02 -.553E+01 -.573E+02 0.496E+01 0.210E+01 0.609E+00 0.272E-02 0.319E-02 0.720E-03
-.422E+02 0.232E+02 0.699E+02 0.455E+02 -.261E+02 -.726E+02 -.342E+01 0.306E+01 0.261E+01 -.301E-03 0.371E-02 0.238E-02
0.692E+02 -.128E+02 0.104E+03 -.719E+02 0.117E+02 -.110E+03 0.281E+01 0.712E+00 0.721E+01 0.316E-02 0.451E-02 -.119E-02
0.412E+02 -.531E+02 -.239E+02 -.455E+02 0.526E+02 0.273E+02 0.517E+01 0.594E+00 -.308E+01 0.369E-02 0.339E-02 -.303E-02
-.799E+02 0.324E+02 -.289E+01 0.832E+02 -.366E+02 0.139E+01 -.335E+01 0.408E+01 0.148E+01 0.908E-03 0.330E-02 -.177E-02
-.467E+02 -.587E+02 0.170E+02 0.472E+02 0.626E+02 -.208E+02 -.449E+00 -.398E+01 0.383E+01 -.227E-03 0.516E-02 -.446E-02
-.534E+02 -.370E+02 -.678E+02 0.554E+02 0.390E+02 0.724E+02 -.201E+01 -.197E+01 -.457E+01 0.729E-03 0.314E-02 -.152E-02
-.269E+02 -.776E+01 -.874E+02 0.288E+02 0.946E+01 0.918E+02 -.199E+01 -.169E+01 -.460E+01 0.112E-02 0.148E-02 0.149E-02
-.422E+02 0.706E+02 -.306E+02 0.450E+02 -.752E+02 0.293E+02 -.282E+01 0.457E+01 0.124E+01 0.136E-02 0.506E-03 0.482E-03
0.507E+02 0.303E+02 -.610E+02 -.559E+02 -.318E+02 0.620E+02 0.521E+01 0.150E+01 -.108E+01 0.781E-03 0.125E-02 0.988E-03
0.284E+02 -.728E+02 -.591E+02 -.316E+02 0.773E+02 0.607E+02 0.314E+01 -.435E+01 -.157E+01 0.533E-03 0.475E-02 -.246E-02
-.614E+01 0.875E+02 -.579E+00 0.100E+02 -.913E+02 -.943E+00 -.383E+01 0.380E+01 0.152E+01 0.620E-03 -.769E-03 -.932E-03
0.337E+02 0.387E+02 -.807E+02 -.342E+02 -.390E+02 0.860E+02 0.511E+00 0.200E+00 -.525E+01 -.475E-03 -.116E-03 0.899E-03
0.814E+02 0.515E+02 0.158E+02 -.861E+02 -.531E+02 -.179E+02 0.473E+01 0.152E+01 0.205E+01 -.133E-02 -.250E-03 -.120E-02
0.965E+02 0.121E+01 0.159E+02 -.102E+03 -.238E+01 -.179E+02 0.486E+01 0.108E+01 0.207E+01 -.409E-03 0.331E-02 -.224E-02
0.501E+02 -.704E+02 -.410E+01 -.486E+02 0.754E+02 0.200E+01 -.163E+01 -.515E+01 0.221E+01 0.251E-02 0.591E-02 -.402E-02
0.476E+02 -.194E+02 -.826E+02 -.482E+02 0.197E+02 0.880E+02 0.437E+00 -.371E+00 -.524E+01 0.434E-04 0.327E-02 -.674E-03
-.701E+02 0.139E+02 -.445E+02 0.724E+02 -.121E+02 0.493E+02 -.238E+01 -.172E+01 -.476E+01 0.125E-02 0.180E-02 -.102E-02
-.433E+02 0.843E+02 0.527E+01 0.439E+02 -.894E+02 -.545E+01 -.839E+00 0.527E+01 0.190E+00 0.131E-02 -.993E-03 -.615E-03
-.711E+02 -.273E+01 0.587E+02 0.739E+02 0.481E+01 -.628E+02 -.278E+01 -.207E+01 0.410E+01 0.108E-02 0.331E-02 -.167E-02
-.215E+02 0.497E+01 0.906E+02 0.236E+02 -.310E+01 -.952E+02 -.214E+01 -.190E+01 0.455E+01 0.324E-03 0.317E-02 -.223E-02
0.686E+02 0.264E+02 0.479E+02 -.742E+02 -.252E+02 -.480E+02 0.553E+01 -.112E+01 0.425E-01 0.122E-03 0.228E-02 -.260E-02
-.114E+00 0.899E+02 0.313E+02 0.639E+00 -.951E+02 -.314E+02 -.499E+00 0.534E+01 0.186E+00 0.396E-03 -.121E-02 -.159E-02
0.220E+03 -.245E+03 0.518E+02 -.215E+03 0.254E+03 -.191E+02 -.427E+01 -.104E+02 -.322E+02 0.194E-01 0.160E-01 0.300E-03
-----------------------------------------------------------------------------------------------
-.456E+01 -.305E+01 0.401E+02 0.199E-12 0.199E-12 -.114E-12 0.447E+01 0.280E+01 -.399E+02 0.876E-01 0.281E+00 -.148E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.87551 7.92352 7.73378 -0.389151 0.465331 -0.264284
8.67700 10.91224 5.96285 0.667566 -0.099807 -0.216630
5.97614 7.24942 8.01180 -0.101175 -0.033348 0.109905
8.72784 6.12022 6.96364 -0.079565 0.276410 -0.019643
9.91742 11.55641 6.28104 -0.235531 0.142089 0.481791
8.38791 10.87826 4.56879 -0.056553 -0.068920 -0.425458
8.97130 8.42267 9.69369 -0.016224 -0.001759 -0.146674
10.41326 8.86946 9.48494 -0.075407 0.115648 -0.052751
8.84895 7.31171 10.74466 -0.095151 0.121080 -0.109035
5.64143 5.92107 8.47927 0.004563 -0.024995 0.030609
5.00453 8.25317 8.42583 -0.141601 -0.081506 0.119556
10.15927 5.82621 7.00323 -0.122235 0.086424 -0.091076
8.10768 5.57088 5.76253 -0.002306 0.068071 -0.008585
10.06064 11.60276 7.38444 0.005738 0.081737 -0.419159
10.74644 10.96895 5.84490 0.187543 0.092264 0.062701
9.99351 12.58792 5.85386 0.042598 -0.042204 0.175650
8.39051 11.89389 4.09381 0.018950 -0.179680 -0.014817
7.37839 10.44903 4.45062 0.127915 0.035604 -0.299451
9.11079 10.23923 4.01364 -0.126522 0.153678 -0.084420
6.27310 9.75961 5.93730 0.128885 -0.411781 0.399524
7.77642 10.83744 6.51573 0.817077 0.133545 0.295900
11.07040 8.04023 9.18615 -0.014580 -0.029168 -0.026275
10.49399 9.65783 8.72378 0.054112 0.010547 0.009450
10.81717 9.27184 10.43253 -0.008140 -0.008826 -0.025959
9.27107 7.67896 11.70435 -0.048687 0.014631 -0.166131
9.41636 6.40738 10.48341 -0.004162 -0.021363 -0.108206
7.80921 7.01949 10.94922 -0.025599 -0.010654 -0.073275
8.35407 9.27770 9.99962 -0.027250 0.122741 0.041288
6.39646 5.18242 8.17784 0.038961 -0.004485 -0.001902
5.53788 5.88109 9.58524 -0.002451 -0.073777 0.033905
4.66564 5.60843 8.05749 0.010765 -0.040220 -0.002469
4.01061 8.01472 8.01043 -0.155651 -0.086501 0.046254
5.30801 9.23267 8.03106 -0.152372 -0.129724 0.105966
4.91564 8.31387 9.52914 -0.132146 -0.092781 0.117529
10.61341 6.17727 7.93792 -0.007031 0.085125 0.053360
10.31978 4.72637 6.95954 -0.159384 0.143869 0.016717
10.72744 6.25590 6.15298 -0.006063 0.021458 0.008088
8.55538 5.96412 4.82770 -0.015085 -0.022938 -0.037614
7.03264 5.79829 5.75913 -0.043263 0.003396 -0.044716
8.22244 4.46774 5.73416 0.026265 0.079367 0.097321
6.61344 9.86314 6.85259 0.112345 -0.788577 0.433011
-----------------------------------------------------------------------------------
total drift: -0.000903 0.028155 0.025482
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -213.0371333700 eV
energy without entropy= -213.0493679403 energy(sigma->0) = -213.04121156
d Force = 0.1852347E+00[ 0.145E+00, 0.225E+00] d Energy = 0.1866091E+00-0.137E-02
d Force =-0.1452493E+02[-0.150E+02,-0.140E+02] d Ewald =-0.1452552E+02 0.593E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.211E+00 g(Stress)= 0.000E+00
retain information from N= 8 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 4.9224
eigenvalue spectrum of G is 18.6507 8.6536 8.6536 0.8846 0.8846 0.4150 0.6185 0.6185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.8223486E-01 (-0.3362918E+01)
number of electron 98.0000024 magnetization
augmentation part 10.2068919 magnetization
free energy = -0.213119372404E+03 energy without entropy= -0.213131710207E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 2) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.8090647E-01 (-0.9233801E-01)
number of electron 98.0000024 magnetization
augmentation part 10.2122398 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7782
0.7782
free energy = -0.213200278875E+03 energy without entropy= -0.213213966855E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 3) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.3328920E-02 (-0.4031025E-02)
number of electron 98.0000024 magnetization
augmentation part 10.2110161 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0840
1.0840 1.0840
free energy = -0.213196949955E+03 energy without entropy= -0.213212496270E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 4) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.2016096E-02 (-0.8188072E-03)
number of electron 98.0000024 magnetization
augmentation part 10.2096985 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2895
1.8766 0.9959 0.9959
free energy = -0.213194933859E+03 energy without entropy= -0.213212634973E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 5) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.1299890E-02 (-0.4951497E-03)
number of electron 98.0000024 magnetization
augmentation part 10.2098038 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0521
1.8780 0.9753 0.9753 0.3796
free energy = -0.213193633969E+03 energy without entropy= -0.213216862138E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 6) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.3463785E-04 (-0.1168660E-03)
number of electron 98.0000024 magnetization
augmentation part 10.2102038 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8555
1.8840 0.9814 0.9814 0.3931 0.0375
free energy = -0.213193668607E+03 energy without entropy= -0.213216734812E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 7) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.8201231E-04 (-0.1159975E-04)
number of electron 98.0000024 magnetization
augmentation part 10.2100767 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0713
2.2395 1.2519 1.2519 0.8315 0.5436 0.3092
free energy = -0.213193750619E+03 energy without entropy= -0.213216086993E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 8) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1314567E-02 (-0.7790158E-03)
number of electron 98.0000024 magnetization
augmentation part 10.2096785 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0520
2.2472 0.6028 1.2998 1.2998 0.7953 0.7953 0.3240
free energy = -0.213195065185E+03 energy without entropy= -0.213211757060E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 9) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.8165287E-03 (-0.1814682E-03)
number of electron 98.0000024 magnetization
augmentation part 10.2097860 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0830
2.1723 0.6334 1.4189 1.4189 0.9689 0.9689 0.7655 0.3170
free energy = -0.213195881714E+03 energy without entropy= -0.213211112732E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 10) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.6449434E-03 (-0.5655550E-04)
number of electron 98.0000024 magnetization
augmentation part 10.2094357 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2547
2.3265 2.3265 0.6452 1.9494 1.0969 1.0969 0.8426 0.6897 0.3187
free energy = -0.213196526658E+03 energy without entropy= -0.213210357070E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 11) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.1604590E-02 (-0.2325990E-03)
number of electron 98.0000024 magnetization
augmentation part 10.2092466 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1544
2.0093 2.0093 2.0212 0.6907 0.6907 1.1048 1.1048 0.8747 0.7195 0.3186
free energy = -0.213198131248E+03 energy without entropy= -0.213210478033E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 12) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.9986217E-03 (-0.9103839E-04)
number of electron 98.0000024 magnetization
augmentation part 10.2092978 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0954
2.0454 2.0454 2.0255 0.9625 0.6569 1.1107 1.1107 0.8659 0.7177 0.3186
0.1897
free energy = -0.213197132626E+03 energy without entropy= -0.213210146426E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 13) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.3053804E-03 (-0.2952602E-04)
number of electron 98.0000024 magnetization
augmentation part 10.2093507 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2290
2.0589 2.1897 2.0053 2.0053 0.6504 1.2355 1.2355 0.3185 0.9019 0.7333
0.7333 0.6800
free energy = -0.213196827246E+03 energy without entropy= -0.213210124536E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 14) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.3664040E-03 (-0.2815400E-04)
number of electron 98.0000024 magnetization
augmentation part 10.2093767 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3624
3.5625 2.5692 0.6501 1.7803 1.7803 1.8252 1.1708 1.1708 0.8164 0.8164
0.3185 0.7049 0.5459
free energy = -0.213196460842E+03 energy without entropy= -0.213210386694E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 15) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2160057E-02 (-0.7558596E-03)
number of electron 98.0000024 magnetization
augmentation part 10.2095657 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3210
4.1849 2.6678 0.6501 2.0043 1.5962 1.5962 1.1363 1.1363 0.8658 0.7295
0.7295 0.3185 0.4395 0.4395
free energy = -0.213194300784E+03 energy without entropy= -0.213215239158E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 16) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.3759277E-04 (-0.1810515E-03)
number of electron 98.0000024 magnetization
augmentation part 10.2095899 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2326
4.2025 2.6651 0.6501 1.9982 1.5857 1.5857 1.1360 1.1360 0.8673 0.7193
0.7193 0.3185 0.4500 0.4500 0.0056
free energy = -0.213194263191E+03 energy without entropy= -0.213215505341E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 17) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.5602786E-04 (-0.4548491E-05)
number of electron 98.0000024 magnetization
augmentation part 10.2095549 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1697
4.2002 2.6642 2.0015 1.5614 1.5614 0.6501 1.1373 1.1373 0.8621 0.7022
0.7022 0.3185 0.5033 0.5033 0.1012 0.1095
free energy = -0.213194207164E+03 energy without entropy= -0.213215457848E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 18) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) : 0.1509743E-04 (-0.1233692E-06)
number of electron 98.0000024 magnetization
augmentation part 10.2095588 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2020
4.1243 2.6483 2.0807 1.6357 1.6357 0.6500 0.5895 0.5895 1.1497 1.1497
0.8310 0.8310 0.8572 0.6470 0.3185 0.4890 0.2073
free energy = -0.213194192066E+03 energy without entropy= -0.213215458755E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 19) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1499713E-03 (-0.6534097E-05)
number of electron 98.0000024 magnetization
augmentation part 10.2097603 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2379
4.2681 1.7366 2.7091 2.1515 0.6503 1.5734 1.5734 0.5009 1.1595 1.1595
0.8369 0.7795 0.7795 0.6968 0.6968 0.3185 0.4800 0.2124
free energy = -0.213194342037E+03 energy without entropy= -0.213215041434E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 20) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.4355491E-04 (-0.5993357E-05)
number of electron 98.0000024 magnetization
augmentation part 10.2096569 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1852
4.1006 2.6868 1.3465 2.1542 1.5949 1.5949 0.6479 0.6666 1.1741 1.1741
0.8520 0.8520 0.8343 0.7128 0.7128 0.3185 0.4831 0.4007 0.2116
free energy = -0.213194298483E+03 energy without entropy= -0.213215367183E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 21) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.4899460E-04 (-0.2342165E-04)
number of electron 98.0000024 magnetization
augmentation part 10.2095540 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2730
4.6525 2.3135 2.7175 2.2585 1.5229 1.5229 0.6503 0.9737 0.9737 1.2112
1.2112 0.4789 0.8586 0.8586 0.8295 0.7060 0.7060 0.3185 0.4841 0.2114
free energy = -0.213194347477E+03 energy without entropy= -0.213215622987E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 22) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.2620399E-04 (-0.1342953E-05)
number of electron 98.0000024 magnetization
augmentation part 10.2095542 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2130
4.5515 2.2636 2.6502 2.2405 1.5515 1.5515 0.6503 1.0088 1.0088 1.2104
1.2104 0.4785 0.8398 0.8398 0.8299 0.7107 0.7107 0.3185 0.4840 0.2115
0.1526
free energy = -0.213194321273E+03 energy without entropy= -0.213215634372E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 23) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.6253825E-04 (-0.2933110E-06)
number of electron 98.0000024 magnetization
augmentation part 10.2095294 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2569
4.1144 2.2080 2.5843 1.6615 1.6615 2.0948 0.6503 1.5356 1.5356 0.4771
0.9152 0.9152 1.1202 1.1202 0.9073 0.9073 0.8455 0.6919 0.6919 0.3185
0.4839 0.2114
free energy = -0.213194383811E+03 energy without entropy= -0.213215503211E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 24) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2453384E-03 (-0.1885140E-04)
number of electron 98.0000024 magnetization
augmentation part 10.2091635 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2004
3.8545 2.6009 2.0785 1.3406 1.3406 1.5029 1.5029 1.6040 1.6040 0.6502
0.4767 1.1448 1.1448 0.8736 0.8736 0.8902 0.8902 0.8489 0.6870 0.6870
0.3185 0.4839 0.2114
free energy = -0.213194629150E+03 energy without entropy= -0.213215629517E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 25) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.2700099E-04 (-0.1088737E-04)
number of electron 98.0000024 magnetization
augmentation part 10.2090376 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2334
4.1808 2.4558 2.6362 1.7321 1.7321 2.1273 0.6503 1.5973 1.5973 0.4769
1.1549 1.1549 0.9245 0.9245 0.6610 0.6610 0.8797 0.8797 0.8550 0.3185
0.6534 0.6534 0.4838 0.2114
free energy = -0.213194656151E+03 energy without entropy= -0.213216014354E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 26) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.7848483E-04 (-0.2546351E-04)
number of electron 98.0000024 magnetization
augmentation part 10.2091493 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3084
5.0324 2.9869 2.6196 1.9751 1.9751 2.0689 1.7542 1.7542 0.6503 0.4769
0.8628 0.8628 1.1681 1.1681 1.0117 1.0117 0.8804 0.8804 0.8685 0.6655
0.6655 0.3185 0.4838 0.2114 0.3581
free energy = -0.213194577666E+03 energy without entropy= -0.213215579931E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 27) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.4244228E-03 (-0.2013837E-03)
number of electron 98.0000024 magnetization
augmentation part 10.2092956 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3846
6.4557 3.1140 2.5793 1.9193 1.9193 2.1599 2.1599 1.9637 0.6503 1.0705
1.0705 0.4769 1.0635 1.0635 1.1458 1.1458 0.9193 0.8634 0.8634 0.6904
0.3185 0.5523 0.4836 0.5697 0.5697 0.2114
free energy = -0.213195002089E+03 energy without entropy= -0.213214906093E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 28) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.4772040E-04 (-0.4683602E-04)
number of electron 98.0000024 magnetization
augmentation part 10.2093831 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4103
7.6872 3.1353 2.4864 2.4864 2.5367 1.7905 1.7905 0.6503 1.1524 1.1524
1.6873 0.4769 1.0664 1.0664 1.1724 1.1724 0.9813 0.8457 0.8457 0.6020
0.6020 0.6826 0.3185 0.5914 0.4837 0.4041 0.2114
free energy = -0.213195049809E+03 energy without entropy= -0.213215797444E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 29) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.3371504E-04 (-0.3241869E-05)
number of electron 98.0000024 magnetization
augmentation part 10.2094281 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3605
7.5849 3.1362 2.5748 2.5748 2.5445 1.7903 1.7903 0.6503 1.1293 1.1293
1.6438 0.4769 1.0666 1.0666 1.1639 1.1639 0.9852 0.8490 0.8490 0.6839
0.5951 0.5951 0.3185 0.5859 0.4837 0.3992 0.2114 0.0523
free energy = -0.213195016094E+03 energy without entropy= -0.213215832399E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 30) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.7419023E-04 (-0.1504841E-05)
number of electron 98.0000024 magnetization
augmentation part 10.2094301 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3023
3.5778 3.0098 2.5869 2.8292 2.8292 2.4641 1.7622 1.7622 1.8865 0.6503
0.4769 1.0204 1.0204 1.1935 1.1935 1.0961 1.0961 0.7649 0.7649 0.9284
0.8497 0.8497 0.6727 0.6287 0.3185 0.4840 0.4190 0.4190 0.2114
free energy = -0.213195090284E+03 energy without entropy= -0.213215524991E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 31) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.4138237E-03 (-0.1007720E-03)
number of electron 98.0000024 magnetization
augmentation part 10.2093451 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3263
3.1572 3.2487 3.2487 3.2415 3.2415 2.4867 1.7864 1.7864 1.9724 0.6503
0.4769 1.2164 1.2164 1.1452 1.1452 0.8922 0.8922 0.8782 0.8782 0.9025
0.8681 0.8681 0.6758 0.6150 0.3185 0.4834 0.4416 0.4416 0.2114 0.4008
free energy = -0.213195504108E+03 energy without entropy= -0.213213405923E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 32) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.4310965E-03 (-0.7056042E-04)
number of electron 98.0000024 magnetization
augmentation part 10.2092074 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3042
3.1559 3.2684 3.2684 3.4283 3.4283 2.5035 1.7931 1.7931 1.9024 0.6503
0.4769 1.2303 1.2303 1.1340 1.1340 0.8787 0.8787 0.8820 0.8820 0.9143
0.8719 0.8719 0.6773 0.6065 0.4834 0.3185 0.2114 0.4012 0.4012 0.3774
0.3774
free energy = -0.213195935205E+03 energy without entropy= -0.213212963703E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 33) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.1825351E-03 (-0.5797446E-05)
number of electron 98.0000024 magnetization
augmentation part 10.2091319 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3295
3.7526 3.7526 3.1474 3.2785 3.2785 2.4860 1.8328 1.8328 0.6503 1.8431
0.4769 0.9842 0.9842 1.2033 1.2033 0.7554 0.7554 1.1263 1.1263 0.8316
0.8316 0.8953 0.8953 0.8995 0.6819 0.3185 0.5880 0.4825 0.5020 0.5020
0.2114 0.4329
free energy = -0.213196117740E+03 energy without entropy= -0.213212878171E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 34) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.1248219E-03 (-0.1167450E-05)
number of electron 98.0000024 magnetization
augmentation part 10.2091355 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4108
4.6570 4.6570 3.1277 2.9797 2.9797 2.5180 1.8507 1.8507 1.9707 1.9707
0.6503 1.7276 0.4769 1.2426 1.2426 0.8454 0.8454 1.1397 0.8969 0.8969
0.9669 0.9669 0.7853 0.7853 0.6307 0.6307 0.6667 0.6667 0.3185 0.4852
0.4583 0.4583 0.2114
free energy = -0.213196242562E+03 energy without entropy= -0.213212638497E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 35) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.6026882E-03 (-0.1458414E-03)
number of electron 98.0000024 magnetization
augmentation part 10.2095487 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3722
4.6007 4.6007 3.1274 2.9817 2.9817 2.5157 2.0918 2.0918 1.8294 1.8294
0.6503 1.7123 0.4769 1.2237 1.2237 0.8473 0.8473 1.1406 0.8926 0.8926
0.9602 0.9602 0.7954 0.7954 0.6241 0.6241 0.6575 0.6575 0.3185 0.4850
0.4574 0.4574 0.2114 0.0940
free energy = -0.213196845250E+03 energy without entropy= -0.213210387965E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 36) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1070853E-03 (-0.3822790E-04)
number of electron 98.0000024 magnetization
augmentation part 10.2095263 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3362
4.5865 4.5865 3.1275 2.9872 2.9872 2.5032 2.0422 2.0422 1.8369 1.8369
0.6503 1.7551 0.4769 1.2365 1.2365 0.8463 0.8463 1.1186 0.8939 0.8939
0.9685 0.9685 0.7910 0.7910 0.6301 0.6301 0.6570 0.6570 0.3185 0.4851
0.4577 0.4577 0.1115 0.2114 0.1406
free energy = -0.213196952335E+03 energy without entropy= -0.213210432815E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 37) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1992110E-04 (-0.7336584E-06)
number of electron 98.0000024 magnetization
augmentation part 10.2095273 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3046
4.5142 4.5142 3.1273 3.0068 3.0068 2.4952 2.0499 2.0499 1.8438 1.8438
1.7757 0.6503 1.2427 1.2427 0.4769 0.8462 0.8462 0.8921 0.8921 1.0879
0.9912 0.9706 0.7885 0.7885 0.6319 0.6319 0.6571 0.6571 0.2490 0.3185
0.4851 0.4578 0.4578 0.2114 0.1325 0.1325
free energy = -0.213196972256E+03 energy without entropy= -0.213210443579E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 38) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.1695148E-05 (-0.5864941E-06)
number of electron 98.0000024 magnetization
augmentation part 10.2095273 magnetization
free energy = -0.213196973951E+03 energy without entropy= -0.213210422747E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.7819 2 -71.7833 3 -72.0866 4 -72.7953 5 -58.1957
6 -58.1523 7 -58.8419 8 -58.2272 9 -58.2882 10 -58.1713
11 -57.6407 12 -58.7246 13 -58.5828 14 -41.2271 15 -40.8182
16 -40.6656 17 -40.7020 18 -41.2141 19 -40.8832 20 -42.9715
21 -40.9711 22 -41.4703 23 -41.5052 24 -41.4574 25 -41.5271
26 -41.4505 27 -41.5068 28 -41.6516 29 -41.0731 30 -40.8118
31 -40.8599 32 -40.5892 33 -40.3537 34 -40.5530 35 -41.5699
36 -41.4670 37 -41.3199 38 -41.2356 39 -41.3977 40 -41.3504
41 -78.4908
E-fermi : -3.5249 XC(G=0): -1.3306 alpha+bet : -0.6947
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3194 2.00000
2 -25.2665 2.00000
3 -25.2219 2.00000
4 -25.1285 2.00000
5 -25.1241 2.00000
6 -22.3626 2.00000
7 -21.6031 2.00000
8 -21.2383 2.00000
9 -21.0062 2.00000
10 -19.1918 2.00000
11 -16.9440 2.00000
12 -16.7050 2.00000
13 -16.5679 2.00000
14 -16.3621 2.00000
15 -14.6284 2.00000
16 -14.2831 2.00000
17 -14.0411 2.00000
18 -13.8228 2.00000
19 -11.8880 2.00000
20 -11.2700 2.00000
21 -10.9247 2.00000
22 -10.6299 2.00000
23 -10.5848 2.00000
24 -10.4517 2.00000
25 -10.2773 2.00000
26 -10.0186 2.00000
27 -9.9601 2.00000
28 -9.8756 2.00000
29 -9.8531 2.00000
30 -9.6634 2.00000
31 -9.5488 2.00000
32 -9.0636 2.00000
33 -8.9377 2.00000
34 -8.8565 2.00000
35 -8.5339 2.00000
36 -8.4346 2.00000
37 -8.3888 2.00000
38 -8.2846 2.00000
39 -8.1974 2.00000
40 -8.0949 2.00000
41 -7.9990 2.00000
42 -7.6471 2.00000
43 -7.0588 2.00000
44 -6.3249 2.00000
45 -6.1249 2.00000
46 -4.9148 2.00000
47 -4.7399 2.00000
48 -3.9840 2.00550
49 -3.6909 1.99450
50 -2.6426 -0.00000
51 -0.4175 -0.00000
52 -0.0429 -0.00000
53 0.0036 -0.00000
54 0.1616 -0.00000
55 0.3073 -0.00000
56 0.4045 -0.00000
57 0.5706 -0.00000
58 0.6076 -0.00000
59 0.6345 -0.00000
60 0.7216 -0.00000
61 0.8338 -0.00000
62 0.9041 -0.00000
63 0.9827 -0.00000
64 1.0856 -0.00000
65 1.1166 -0.00000
66 1.1622 -0.00000
67 1.2422 -0.00000
68 1.2913 -0.00000
69 1.2994 -0.00000
70 1.3487 -0.00000
71 1.4343 -0.00000
72 1.4771 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-24.860 0.007 -0.012 0.023 0.014 7.472 -0.003 0.005
0.007 -24.944 0.015 0.011 -0.021 -0.003 7.512 -0.007
-0.012 0.015 -24.923 0.008 -0.040 0.005 -0.007 7.502
0.023 0.011 0.008 -24.861 0.008 -0.011 -0.005 -0.004
0.014 -0.021 -0.040 0.008 -24.865 -0.006 0.010 0.019
7.472 -0.003 0.005 -0.011 -0.006 2.449 0.001 -0.004
-0.003 7.512 -0.007 -0.005 0.010 0.001 2.434 0.003
0.005 -0.007 7.502 -0.004 0.019 -0.004 0.003 2.440
-0.011 -0.005 -0.004 7.473 -0.004 0.006 0.004 0.001
-0.006 0.010 0.019 -0.004 7.474 0.001 -0.005 -0.009
0.002 0.002 -0.000 0.000 0.003 0.003 0.000 0.008
-0.004 -0.006 0.004 -0.002 -0.009 -0.003 0.002 -0.012
0.001 -0.010 -0.004 0.000 -0.007 -0.001 0.007 0.003
0.000 0.007 -0.012 0.002 0.000 -0.002 -0.007 0.003
0.007 0.000 -0.001 -0.010 0.001 -0.005 -0.002 -0.001
0.002 -0.017 -0.006 0.001 -0.011 -0.003 0.012 0.004
0.001 0.011 -0.018 0.003 0.001 -0.004 -0.011 0.004
0.010 0.001 -0.000 -0.016 0.001 -0.008 -0.004 -0.001
total augmentation occupancy for first ion, spin component: 1
2.000 -0.001 -0.001 0.000 0.000 0.008 -0.003 -0.003 0.001 0.006 0.008 0.003 0.018 0.062 -0.118 -0.009
-0.001 2.000 0.000 0.001 -0.001 -0.003 0.003 0.001 0.002 -0.003 0.004 0.004 0.014 -0.027 0.063 -0.007
-0.001 0.000 2.001 0.000 -0.001 -0.003 0.001 0.007 0.004 -0.004 0.001 -0.005 0.069 0.118 0.073 -0.041
0.000 0.001 0.000 2.000 -0.001 0.001 0.002 0.004 0.008 -0.001 -0.003 0.000 0.063 0.057 0.109 -0.039
0.000 -0.001 -0.001 -0.001 2.000 0.006 -0.003 -0.004 -0.001 0.008 0.008 0.006 0.025 0.046 -0.083 -0.016
0.008 -0.003 -0.003 0.001 0.006 0.083 -0.009 0.000 0.006 0.055 0.024 -0.001 0.004 0.190 -0.275 0.000
-0.003 0.003 0.001 0.002 -0.003 -0.009 0.038 0.006 0.002 -0.006 0.038 0.003 -0.128 -0.039 0.173 0.040
-0.003 0.001 0.007 0.004 -0.004 0.000 0.006 0.046 0.022 -0.003 -0.007 -0.009 0.180 0.136 0.238 -0.049
0.001 0.002 0.004 0.008 -0.001 0.006 0.002 0.022 0.073 -0.003 0.011 -0.002 0.188 0.096 0.137 -0.050
0.006 -0.003 -0.004 -0.001 0.008 0.055 -0.006 -0.003 -0.003 0.071 0.052 0.001 0.032 0.127 -0.284 -0.009
0.008 0.004 0.001 -0.003 0.008 0.024 0.038 -0.007 0.011 0.052 1.718 0.062 -0.253 0.250 -0.061 0.141
0.003 0.004 -0.005 0.000 0.006 -0.001 0.003 -0.009 -0.002 0.001 0.062 0.008 -0.059 0.007 -0.051 0.020
0.018 0.014 0.069 0.063 0.025 0.004 -0.128 0.180 0.188 0.032 -0.253 -0.059 2.601 0.471 0.175 -0.782
0.062 -0.027 0.118 0.057 0.046 0.190 -0.039 0.136 0.096 0.127 0.250 0.007 0.471 2.305 0.017 -0.152
-0.118 0.063 0.073 0.109 -0.083 -0.275 0.173 0.238 0.137 -0.284 -0.061 -0.051 0.175 0.017 3.587 -0.020
-0.009 -0.007 -0.041 -0.039 -0.016 0.000 0.040 -0.049 -0.050 -0.009 0.141 0.020 -0.782 -0.152 -0.020 0.252
-0.039 0.015 -0.073 -0.033 -0.029 -0.053 0.007 -0.038 -0.028 -0.041 -0.097 -0.004 -0.153 -0.586 -0.003 0.050
0.070 -0.039 -0.044 -0.064 0.051 0.085 -0.048 -0.068 -0.035 0.091 0.068 0.017 -0.022 -0.001 -1.079 0.003
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.14920 12.14920 12.14920
Ewald 2512.67796 2618.77167 1560.78662 414.57642 -471.47541 1.68525
Hartree 3727.91197 4024.56467 3002.56166 355.10598 -467.92081 -35.19701
E(xc) -382.69795 -383.69194 -383.56888 0.27821 0.00423 -0.05154
Local -7293.15540 -7713.53163 -5616.88941 -771.72660 947.08940 40.87843
n-local -106.77886 -114.33394 -115.55508 1.25577 2.79449 1.69543
augment 191.05693 192.77053 190.67536 -0.47195 -0.83995 -0.66017
Kinetic 1334.28455 1355.25367 1343.84310 6.50712 -9.20024 -11.76449
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.5515875 -8.0477573 -5.9974238 5.5249457 0.4517031 -3.4140916
in kB -2.1607260 -3.8204250 -2.8470923 2.6227978 0.2144321 -1.6207349
external PRESSURE = -2.9427478 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.122E+03 -.102E+03 0.373E+02 0.123E+03 0.101E+03 -.322E+02 -.151E+01 0.156E+01 -.519E+01 0.386E+00 0.314E+00 -.118E+00
-.314E+02 -.114E+03 0.332E+02 0.299E+02 0.101E+03 -.253E+02 0.111E+01 0.130E+02 -.738E+01 -.104E-01 -.890E-01 0.495E-01
0.224E+03 0.962E+02 0.119E+02 -.219E+03 -.946E+02 -.256E+02 -.480E+01 -.163E+01 0.137E+02 -.334E-01 -.178E-02 0.105E+00
-.785E+02 0.192E+03 0.382E+02 0.682E+02 -.193E+03 -.209E+02 0.102E+02 0.601E+00 -.174E+02 0.685E-01 0.130E-01 -.436E-01
-.174E+03 -.161E+03 -.104E+02 0.176E+03 0.163E+03 0.106E+02 -.251E+01 -.182E+01 -.817E+00 -.149E+00 -.836E-01 -.514E-01
0.194E+02 -.713E+02 0.237E+03 -.196E+02 0.717E+02 -.239E+03 0.341E+00 -.196E+00 0.287E+01 0.546E-01 0.492E-02 0.172E+00
-.424E+02 -.714E+02 -.151E+03 0.425E+02 0.711E+02 0.151E+03 -.298E+00 0.440E+00 0.279E+00 0.326E-01 0.322E-01 -.129E-02
-.204E+03 -.831E+02 -.851E+02 0.205E+03 0.833E+02 0.849E+02 -.200E+00 -.265E+00 0.162E+00 0.451E-03 0.222E-01 -.201E-01
-.276E+02 0.895E+02 -.222E+03 0.274E+02 -.899E+02 0.221E+03 0.166E+00 0.275E+00 -.141E+00 0.240E-01 0.161E-01 0.117E-01
0.155E+03 0.231E+03 -.813E+02 -.155E+03 -.233E+03 0.822E+02 0.807E+00 0.279E+01 -.996E+00 -.297E-01 -.148E+00 0.526E-01
0.263E+03 -.950E+02 -.889E+02 -.265E+03 0.990E+02 0.891E+02 0.181E+01 -.429E+01 -.138E+00 -.893E-01 0.129E+00 0.576E-01
-.234E+03 0.130E+03 0.302E+02 0.237E+03 -.131E+03 -.303E+02 -.295E+01 0.648E+00 0.331E+00 0.343E-01 0.130E-01 -.208E-01
0.435E+02 0.170E+03 0.215E+03 -.449E+02 -.171E+03 -.218E+03 0.131E+01 0.122E+01 0.269E+01 0.311E-01 -.264E-02 -.490E-01
-.347E+02 -.384E+02 -.586E+02 0.354E+02 0.387E+02 0.642E+02 -.707E+00 -.231E+00 -.557E+01 -.185E-01 -.875E-02 -.751E-02
-.787E+02 0.667E+01 0.303E+02 0.829E+02 -.930E+01 -.323E+02 -.393E+01 0.291E+01 0.217E+01 -.197E-01 -.107E-01 -.785E-02
-.270E+02 -.795E+02 0.232E+02 0.273E+02 0.842E+02 -.250E+02 -.301E+00 -.472E+01 0.203E+01 -.179E-01 -.558E-02 -.864E-02
0.410E+01 -.688E+02 0.572E+02 -.411E+01 0.734E+02 -.593E+02 -.113E-01 -.474E+01 0.210E+01 0.735E-02 0.557E-02 0.186E-01
0.599E+02 0.321E+01 0.553E+02 -.649E+02 -.538E+01 -.562E+02 0.506E+01 0.213E+01 0.581E+00 0.999E-02 0.406E-02 0.209E-01
-.428E+02 0.233E+02 0.700E+02 0.464E+02 -.265E+02 -.730E+02 -.361E+01 0.318E+01 0.262E+01 0.818E-02 0.164E-02 0.214E-01
0.696E+02 -.157E+02 0.104E+03 -.723E+02 0.147E+02 -.111E+03 0.286E+01 0.519E+00 0.720E+01 0.307E-01 0.265E-01 -.415E-02
0.408E+02 -.546E+02 -.255E+02 -.444E+02 0.543E+02 0.283E+02 0.487E+01 0.435E+00 -.316E+01 0.453E-01 0.142E-02 -.279E-01
-.796E+02 0.325E+02 -.307E+01 0.828E+02 -.365E+02 0.163E+01 -.329E+01 0.404E+01 0.145E+01 0.245E-02 0.254E-02 -.400E-02
-.471E+02 -.586E+02 0.170E+02 0.476E+02 0.627E+02 -.209E+02 -.490E+00 -.401E+01 0.388E+01 -.360E-02 0.951E-02 -.128E-01
-.535E+02 -.367E+02 -.679E+02 0.554E+02 0.387E+02 0.724E+02 -.202E+01 -.194E+01 -.457E+01 0.136E-02 0.489E-02 0.428E-03
-.271E+02 -.760E+01 -.874E+02 0.290E+02 0.933E+01 0.920E+02 -.202E+01 -.168E+01 -.463E+01 0.335E-02 0.345E-02 0.144E-02
-.421E+02 0.704E+02 -.306E+02 0.448E+02 -.748E+02 0.293E+02 -.278E+01 0.450E+01 0.122E+01 0.565E-02 0.268E-02 0.246E-02
0.505E+02 0.306E+02 -.610E+02 -.558E+02 -.321E+02 0.620E+02 0.522E+01 0.154E+01 -.109E+01 0.983E-02 0.321E-02 0.829E-02
0.279E+02 -.725E+02 -.595E+02 -.310E+02 0.768E+02 0.610E+02 0.306E+01 -.428E+01 -.159E+01 0.820E-02 0.939E-02 -.215E-02
-.649E+01 0.874E+02 -.541E+00 0.104E+02 -.912E+02 -.995E+00 -.383E+01 0.378E+01 0.153E+01 -.995E-02 -.140E-01 0.968E-02
0.335E+02 0.390E+02 -.807E+02 -.340E+02 -.393E+02 0.860E+02 0.507E+00 0.208E+00 -.524E+01 -.116E-02 -.187E-01 -.322E-02
0.813E+02 0.518E+02 0.159E+02 -.860E+02 -.533E+02 -.180E+02 0.471E+01 0.152E+01 0.206E+01 0.589E-02 -.184E-01 0.108E-01
0.966E+02 0.124E+01 0.160E+02 -.102E+03 -.243E+01 -.180E+02 0.483E+01 0.108E+01 0.208E+01 -.968E-02 0.214E-01 0.857E-02
0.509E+02 -.710E+02 -.412E+01 -.494E+02 0.761E+02 0.202E+01 -.164E+01 -.516E+01 0.222E+01 -.460E-02 0.239E-01 0.476E-02
0.477E+02 -.193E+02 -.829E+02 -.483E+02 0.195E+02 0.882E+02 0.426E+00 -.370E+00 -.524E+01 -.948E-02 0.192E-01 -.137E-02
-.698E+02 0.141E+02 -.443E+02 0.720E+02 -.124E+02 0.489E+02 -.235E+01 -.168E+01 -.468E+01 0.744E-02 0.417E-02 -.205E-02
-.431E+02 0.845E+02 0.502E+01 0.438E+02 -.897E+02 -.518E+01 -.836E+00 0.529E+01 0.168E+00 0.641E-02 -.163E-02 -.385E-02
-.714E+02 -.247E+01 0.585E+02 0.742E+02 0.457E+01 -.626E+02 -.282E+01 -.206E+01 0.410E+01 0.390E-02 0.535E-02 -.411E-02
-.216E+02 0.537E+01 0.906E+02 0.237E+02 -.351E+01 -.952E+02 -.214E+01 -.187E+01 0.456E+01 0.488E-02 0.294E-02 -.515E-02
0.685E+02 0.268E+02 0.479E+02 -.740E+02 -.257E+02 -.480E+02 0.551E+01 -.109E+01 0.483E-01 0.152E-01 -.655E-02 -.191E-01
-.291E+00 0.900E+02 0.309E+02 0.827E+00 -.953E+02 -.310E+02 -.508E+00 0.534E+01 0.158E+00 0.547E-02 -.255E-02 -.807E-02
0.220E+03 -.257E+03 0.594E+02 -.216E+03 0.267E+03 -.272E+02 -.403E+01 -.110E+02 -.318E+02 0.193E+00 0.184E+00 -.685E-01
-----------------------------------------------------------------------------------------------
-.382E+01 -.445E+01 0.393E+02 -.853E-13 0.114E-12 0.156E-12 0.320E+01 0.400E+01 -.394E+02 0.600E+00 0.468E+00 0.608E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.85366 7.94695 7.72045 -0.219047 0.348108 -0.220997
8.70698 10.89248 5.94391 -0.388553 -0.099416 0.555313
5.96963 7.24736 8.01787 -0.107617 -0.003079 0.074049
8.72334 6.13474 6.96239 -0.114536 0.227983 -0.089498
9.92793 11.56595 6.29634 -0.211959 -0.103228 -0.653861
8.38489 10.87386 4.54468 0.236644 0.202262 0.202333
8.96882 8.42404 9.68556 -0.181810 0.214584 -0.101614
10.41008 8.87410 9.48235 0.042872 -0.128525 -0.026316
8.84450 7.31644 10.73826 0.035533 -0.096910 -0.206634
5.64112 5.91870 8.48152 -0.006776 -0.048725 0.042547
4.99570 8.24810 8.43274 -0.193801 -0.144663 0.103452
10.15321 5.83222 6.99996 -0.050439 0.235048 0.157901
8.10732 5.57499 5.76207 -0.056086 0.110333 0.035021
10.05994 11.60626 7.38163 0.022210 0.074545 0.114883
10.75399 10.97466 5.85079 0.240708 0.271993 0.188553
9.99491 12.59579 5.86097 0.055269 -0.070802 0.238627
8.38997 11.89381 4.08759 -0.004907 -0.145644 -0.070905
7.37917 10.44875 4.43586 0.000654 -0.034598 -0.261081
9.10802 10.24259 4.00569 0.008315 -0.006230 -0.361559
6.28100 9.73709 5.95885 0.195052 -0.417777 0.405664
7.80847 10.85102 6.53712 1.324345 0.120427 -0.374369
11.06903 8.03949 9.18478 -0.093199 0.082964 -0.001250
10.49707 9.65889 8.72391 0.051388 0.096265 -0.072768
10.81659 9.27145 10.43110 -0.033501 -0.001612 -0.023851
9.26865 7.68019 11.69586 -0.029909 0.054482 -0.112716
9.41546 6.40729 10.47748 -0.089927 0.111955 -0.078915
7.80777 7.01921 10.94486 -0.066117 0.000832 -0.079649
8.35320 9.28354 10.00151 0.049518 0.009174 -0.011711
6.39865 5.18255 8.17771 0.037162 0.007639 0.002004
5.53767 5.87684 9.58747 -0.006960 -0.086938 0.048486
4.66596 5.60603 8.05732 0.001330 -0.060647 0.008351
4.00223 8.00998 8.01316 -0.148573 -0.086844 0.075873
5.29945 9.22515 8.03713 -0.169361 -0.084837 0.127685
4.90820 8.30874 9.53585 -0.151346 -0.094117 0.131955
10.61233 6.18167 7.93968 -0.081060 0.041543 -0.094448
10.31077 4.73371 6.96033 -0.179121 0.084463 0.005322
10.72724 6.25719 6.15315 0.000609 0.047138 -0.035621
8.55446 5.96285 4.82547 -0.007681 -0.010441 -0.056733
7.03054 5.79855 5.75670 -0.025591 0.001130 -0.054140
8.22400 4.47218 5.73973 0.034619 0.069258 0.106948
6.62713 9.81819 6.87485 0.281651 -0.687095 0.363670
-----------------------------------------------------------------------------------
total drift: -0.020707 0.016619 0.008388
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -213.1969739514 eV
energy without entropy= -213.2104227466 energy(sigma->0) = -213.20145688
d Force = 0.1597605E+00[ 0.113E+00, 0.206E+00] d Energy = 0.1598406E+00-0.801E-04
d Force =-0.1239493E+02[-0.127E+02,-0.121E+02] d Ewald =-0.1238192E+02-0.130E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.266E+00 g(Stress)= 0.000E+00
retain information from N= 9 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 5.2959
eigenvalue spectrum of G is 20.9132 10.0559 10.0559 3.0922 0.9134 0.9134 0.5196 0.5999 0.5999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.8783141E-01 (-0.1016910E+01)
number of electron 98.0000020 magnetization
augmentation part 10.2155517 magnetization
free energy = -0.213284803670E+03 energy without entropy= -0.213301919769E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 2) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2054726E-01 (-0.2872241E-01)
number of electron 98.0000020 magnetization
augmentation part 10.2172221 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7938
0.7938
free energy = -0.213305350933E+03 energy without entropy= -0.213330705813E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 3) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.3657600E-02 (-0.3168764E-02)
number of electron 98.0000020 magnetization
augmentation part 10.2160131 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6001
0.7058 0.4944
free energy = -0.213301693333E+03 energy without entropy= -0.213325193647E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 4) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.6671464E-04 (-0.2013912E-02)
number of electron 98.0000020 magnetization
augmentation part 10.2158360 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9278
1.2266 1.2266 0.3303
free energy = -0.213301626618E+03 energy without entropy= -0.213327288441E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 5) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2632563E-02 (-0.6820328E-03)
number of electron 98.0000020 magnetization
augmentation part 10.2158559 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0344
1.9647 0.9327 0.9327 0.3075
free energy = -0.213298994055E+03 energy without entropy= -0.213322754974E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 6) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.1084180E-03 (-0.1582891E-03)
number of electron 98.0000020 magnetization
augmentation part 10.2159871 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1053
1.9035 1.2160 1.2160 0.8776 0.3136
free energy = -0.213299102473E+03 energy without entropy= -0.213322718739E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 7) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.3798628E-04 (-0.6155648E-04)
number of electron 98.0000020 magnetization
augmentation part 10.2159330 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2176
2.3867 1.4233 1.4233 0.3134 0.8793 0.8793
free energy = -0.213299064487E+03 energy without entropy= -0.213322910685E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 8) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.4448484E-04 (-0.1798947E-04)
number of electron 98.0000020 magnetization
augmentation part 10.2158956 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2044
2.2205 2.0448 0.3135 1.1099 0.9122 0.9122 0.9180
free energy = -0.213299108972E+03 energy without entropy= -0.213322817587E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 9) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1390589E-03 (-0.1755803E-04)
number of electron 98.0000020 magnetization
augmentation part 10.2158745 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3235
2.4792 2.4792 1.3892 1.3892 0.3136 0.8782 0.8782 0.7810
free energy = -0.213299248031E+03 energy without entropy= -0.213323105664E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 10) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1536847E-03 (-0.2048341E-04)
number of electron 98.0000020 magnetization
augmentation part 10.2158222 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3244
3.1125 2.3132 1.3259 1.3259 0.3136 0.9168 0.9168 0.8476 0.8476
free energy = -0.213299401715E+03 energy without entropy= -0.213323087643E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 11) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.5454669E-04 (-0.2175787E-05)
number of electron 98.0000020 magnetization
augmentation part 10.2158221 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3666
3.0361 2.3162 1.4835 1.4835 0.3136 1.2676 1.2676 0.8632 0.8632 0.7711
free energy = -0.213299456262E+03 energy without entropy= -0.213323177835E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 12) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.1175561E-03 (-0.1749957E-05)
number of electron 98.0000020 magnetization
augmentation part 10.2158300 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5176
4.8865 2.5576 1.7115 1.3078 1.3078 0.3136 1.1188 0.8881 0.8881 0.9491
0.7642
free energy = -0.213299573818E+03 energy without entropy= -0.213323273727E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 13) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.5411188E-04 (-0.4095893E-06)
number of electron 98.0000020 magnetization
augmentation part 10.2158193 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5062
5.0910 2.5768 1.7731 1.3067 1.3067 0.3136 1.1190 1.1190 0.8320 0.8320
0.9023 0.9023
free energy = -0.213299627930E+03 energy without entropy= -0.213323332012E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 14) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.2483495E-04 (-0.1511197E-06)
number of electron 98.0000020 magnetization
augmentation part 10.2158073 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6306
6.2326 2.6298 1.8186 1.8186 1.3590 1.3590 0.3136 1.3060 0.8886 0.8886
0.9072 0.9072 0.7688
free energy = -0.213299652765E+03 energy without entropy= -0.213323354463E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 15) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.3118048E-04 (-0.2947036E-06)
number of electron 98.0000020 magnetization
augmentation part 10.2158116 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6354
6.4050 3.0707 2.4113 0.3136 1.2682 1.2682 1.3901 1.3901 0.8805 0.8805
0.7780 0.9637 0.9637 0.9119
free energy = -0.213299683945E+03 energy without entropy= -0.213323395850E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 16) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.8746481E-05 (-0.7371733E-07)
number of electron 98.0000020 magnetization
augmentation part 10.2158116 magnetization
free energy = -0.213299692692E+03 energy without entropy= -0.213323406906E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.7288 2 -71.9457 3 -71.9565 4 -72.7386 5 -58.2555
6 -58.2314 7 -58.8125 8 -58.2044 9 -58.2552 10 -58.1116
11 -57.5955 12 -58.6900 13 -58.5452 14 -41.2487 15 -40.9010
16 -40.8324 17 -40.8659 18 -41.2431 19 -40.9679 20 -43.0433
21 -41.2700 22 -41.4775 23 -41.4672 24 -41.4315 25 -41.4845
26 -41.4444 27 -41.4530 28 -41.6532 29 -40.9894 30 -40.7137
31 -40.7658 32 -40.5163 33 -40.3099 34 -40.4684 35 -41.5666
36 -41.4143 37 -41.2715 38 -41.1869 39 -41.3575 40 -41.3043
41 -78.5714
E-fermi : -3.6923 XC(G=0): -1.3226 alpha+bet : -0.6947
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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69 1.3257 -0.00000
70 1.3726 -0.00000
71 1.4424 -0.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.14920 12.14920 12.14920
Ewald 2515.14868 2629.53867 1561.82503 413.60116 -483.11226 0.24724
Hartree 3733.29055 4030.29386 3006.24610 358.61208 -474.48872 -37.68767
E(xc) -382.77336 -383.73771 -383.62770 0.25166 -0.00755 -0.03822
Local -7300.87495 -7729.66128 -5621.65819 -775.02961 965.15250 44.59763
n-local -107.05821 -114.62137 -115.92736 1.15468 2.59499 1.74317
augment 191.14153 192.86779 190.76649 -0.43130 -0.81481 -0.65609
Kinetic 1334.56832 1355.64452 1344.12453 7.30256 -8.90378 -11.79848
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.4082458 -7.5263107 -6.1018929 5.4612392 0.4203704 -3.5924397
in kB -2.0926790 -3.5728843 -2.8966857 2.5925552 0.1995579 -1.7054001
external PRESSURE = -2.8540830 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.125E+03 -.975E+02 0.361E+02 0.126E+03 0.958E+02 -.308E+02 -.119E+01 0.192E+01 -.537E+01 0.263E-02 0.104E-02 -.847E-03
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0.278E+02 -.726E+02 -.598E+02 -.309E+02 0.770E+02 0.615E+02 0.308E+01 -.432E+01 -.163E+01 0.486E-04 0.313E-04 0.153E-04
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0.334E+02 0.391E+02 -.807E+02 -.339E+02 -.394E+02 0.860E+02 0.504E+00 0.208E+00 -.524E+01 0.336E-04 -.810E-04 -.380E-04
0.812E+02 0.519E+02 0.160E+02 -.859E+02 -.535E+02 -.180E+02 0.471E+01 0.151E+01 0.207E+01 0.877E-04 -.732E-04 0.418E-04
0.967E+02 0.127E+01 0.160E+02 -.102E+03 -.244E+01 -.180E+02 0.483E+01 0.108E+01 0.210E+01 -.489E-05 0.853E-04 0.719E-06
0.514E+02 -.714E+02 -.414E+01 -.499E+02 0.764E+02 0.209E+01 -.165E+01 -.515E+01 0.221E+01 -.514E-04 0.967E-04 0.130E-07
0.477E+02 -.192E+02 -.829E+02 -.483E+02 0.195E+02 0.883E+02 0.415E+00 -.370E+00 -.524E+01 -.796E-05 0.630E-04 0.206E-05
-.698E+02 0.142E+02 -.444E+02 0.722E+02 -.124E+02 0.491E+02 -.238E+01 -.168E+01 -.473E+01 -.272E-05 0.312E-05 0.970E-04
-.429E+02 0.845E+02 0.502E+01 0.436E+02 -.896E+02 -.518E+01 -.812E+00 0.527E+01 0.177E+00 -.376E-04 -.162E-03 -.293E-05
-.714E+02 -.216E+01 0.584E+02 0.741E+02 0.422E+01 -.625E+02 -.281E+01 -.202E+01 0.409E+01 0.129E-05 0.168E-04 -.827E-04
-.216E+02 0.567E+01 0.906E+02 0.238E+02 -.385E+01 -.952E+02 -.214E+01 -.184E+01 0.455E+01 -.125E-04 -.511E-04 0.704E-04
0.685E+02 0.270E+02 0.480E+02 -.740E+02 -.259E+02 -.481E+02 0.553E+01 -.108E+01 0.554E-01 0.128E-03 -.840E-04 -.334E-04
-.442E+00 0.901E+02 0.307E+02 0.990E+00 -.953E+02 -.308E+02 -.517E+00 0.533E+01 0.142E+00 0.116E-04 -.794E-05 0.190E-04
0.221E+03 -.264E+03 0.639E+02 -.216E+03 0.274E+03 -.319E+02 -.377E+01 -.113E+02 -.317E+02 0.635E-03 0.124E-02 -.859E-03
-----------------------------------------------------------------------------------------------
-.337E+01 -.451E+01 0.393E+02 0.142E-12 -.341E-12 0.107E-12 0.336E+01 0.453E+01 -.393E+02 0.202E-02 0.760E-03 -.482E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.84330 7.95905 7.71355 -0.277335 0.189316 -0.139644
8.71586 10.88480 5.94217 -0.241033 -0.015386 0.286682
5.96547 7.24648 8.02091 -0.054803 -0.007536 0.046933
8.71988 6.14319 6.96019 -0.071528 0.246696 -0.051227
9.92874 11.57010 6.29150 -0.060939 -0.295677 -0.283591
8.38854 10.87767 4.54179 0.028907 -0.127914 0.216557
8.96476 8.42836 9.68144 -0.066728 0.093725 -0.139769
10.40978 8.87297 9.48099 -0.037016 0.037535 -0.048518
8.84389 7.31614 10.73241 -0.084369 0.020919 -0.147020
5.64075 5.91707 8.48306 -0.009440 -0.050722 0.049524
4.98946 8.24379 8.43666 -0.183448 -0.101344 0.115969
10.15044 5.83845 7.00196 -0.101387 0.154261 -0.002913
8.10617 5.57838 5.76262 -0.030273 0.092640 -0.010744
10.05862 11.60757 7.38330 0.005206 0.071701 -0.052766
10.76002 10.97912 5.85442 0.232343 0.294534 0.166372
9.99458 12.59581 5.86664 0.038925 0.103990 0.127822
8.38963 11.89061 4.08557 0.008958 0.027949 -0.098753
7.37817 10.44748 4.42782 0.166378 0.044626 -0.199299
9.10755 10.24334 3.99844 0.004855 0.025838 -0.326258
6.28756 9.72276 5.97265 0.220739 -0.436732 0.404221
7.83775 10.86161 6.53722 1.028758 0.117065 -0.253228
11.06684 8.04081 9.18426 -0.049659 0.005706 -0.027843
10.49903 9.66107 8.72256 0.053618 0.040605 -0.023762
10.81553 9.27124 10.43019 -0.037431 -0.012195 -0.027039
9.26735 7.68173 11.69110 -0.037484 0.043063 -0.145897
9.41348 6.40943 10.47401 -0.042006 0.043429 -0.119422
7.80605 7.01921 10.94193 -0.022262 0.007674 -0.096632
8.35392 9.28534 10.00175 -0.002036 0.083018 0.017858
6.40006 5.18286 8.17770 0.018220 0.022239 0.011922
5.53745 5.87383 9.58920 -0.008930 -0.097141 0.036012
4.66598 5.60404 8.05747 0.018294 -0.070621 0.023822
3.99683 8.00688 8.01548 -0.159510 -0.088252 0.084540
5.29356 9.22139 8.04153 -0.204625 -0.113284 0.161615
4.90303 8.30547 9.54033 -0.166225 -0.100022 0.112089
10.61039 6.18392 7.93850 -0.051786 0.087760 -0.000907
10.30449 4.73757 6.96065 -0.187524 0.133516 0.016123
10.72715 6.25855 6.15253 -0.016251 0.043384 -0.000404
8.55401 5.96230 4.82366 -0.018295 -0.015975 -0.043711
7.02944 5.79871 5.75496 -0.042913 0.009991 -0.050253
8.22518 4.47496 5.74354 0.031668 0.088295 0.113271
6.63842 9.78950 6.88797 0.408365 -0.596672 0.298263
-----------------------------------------------------------------------------------
total drift: -0.007685 0.015924 -0.008640
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -213.2996926918 eV
energy without entropy= -213.3234069059 energy(sigma->0) = -213.30759743
d Force = 0.1108644E+00[ 0.101E+00, 0.121E+00] d Energy = 0.1027187E+00 0.815E-02
d Force =-0.1427819E+02[-0.145E+02,-0.141E+02] d Ewald =-0.1427611E+02-0.209E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.176E+00 g(Stress)= 0.000E+00
retain information from N= 10 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 5.7233
eigenvalue spectrum of G is 23.3963 13.5485 13.5485 2.3689 1.4113 0.6186 0.6186 0.6160 0.6160 0.4904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.8299260E-01 (-0.1234803E+01)
number of electron 97.9999969 magnetization
augmentation part 10.2257155 magnetization
free energy = -0.213382676548E+03 energy without entropy= -0.213406242987E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 2) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.3234754E-01 (-0.3670526E-01)
number of electron 97.9999970 magnetization
augmentation part 10.2265551 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6270
0.6270
free energy = -0.213415024088E+03 energy without entropy= -0.213440811714E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 3) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.3038247E-02 (-0.5545161E-02)
number of electron 97.9999969 magnetization
augmentation part 10.2254774 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5974
0.8621 0.3327
free energy = -0.213411985841E+03 energy without entropy= -0.213435888852E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 4) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1419119E-02 (-0.2461509E-02)
number of electron 97.9999969 magnetization
augmentation part 10.2242064 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9984
1.6972 1.0176 0.2804
free energy = -0.213410566722E+03 energy without entropy= -0.213434699367E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 5) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1435119E-03 (-0.6749982E-03)
number of electron 97.9999969 magnetization
augmentation part 10.2239677 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0949
2.0743 1.0157 1.0157 0.2741
free energy = -0.213410710233E+03 energy without entropy= -0.213434246152E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 6) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.4809902E-04 (-0.1802718E-03)
number of electron 97.9999969 magnetization
augmentation part 10.2243481 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0654
2.1441 0.2737 1.0563 1.0563 0.7966
free energy = -0.213410758332E+03 energy without entropy= -0.213434436926E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 7) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.3013689E-04 (-0.1212016E-04)
number of electron 97.9999969 magnetization
augmentation part 10.2242661 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2211
2.4804 1.4577 1.4577 0.2737 0.8285 0.8285
free energy = -0.213410788469E+03 energy without entropy= -0.213434412474E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 8) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.1111424E-04 (-0.3675600E-05)
number of electron 97.9999969 magnetization
augmentation part 10.2242812 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1908
2.4782 1.7295 0.2737 1.2361 0.9000 0.9000 0.8179
free energy = -0.213410799584E+03 energy without entropy= -0.213434436978E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 9) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.1952930E-04 (-0.1117170E-05)
number of electron 97.9999969 magnetization
augmentation part 10.2242802 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2506
2.4493 2.1485 0.2737 1.2640 1.2640 0.8177 0.8940 0.8940
free energy = -0.213410819113E+03 energy without entropy= -0.213434457100E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 10) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) :-0.4736982E-04 (-0.9627129E-06)
number of electron 97.9999969 magnetization
augmentation part 10.2242437 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3216
2.8648 2.3546 0.2737 1.3915 1.3915 0.9488 0.9488 0.8605 0.8605
free energy = -0.213410866483E+03 energy without entropy= -0.213434491902E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 11) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.3115167E-04 (-0.3888471E-06)
number of electron 97.9999969 magnetization
augmentation part 10.2242334 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3583
3.0643 2.3510 0.2737 1.4375 1.4375 1.2156 1.2156 0.8892 0.8892 0.8096
free energy = -0.213410897634E+03 energy without entropy= -0.213434526237E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 12) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.3976178E-04 (-0.3590774E-06)
number of electron 97.9999969 magnetization
augmentation part 10.2242432 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5342
4.7651 2.5454 1.8797 0.2737 1.3698 1.3698 0.9150 0.9150 1.0005 0.9209
0.9209
free energy = -0.213410937396E+03 energy without entropy= -0.213434565460E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 13) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.1714360E-04 (-0.1944701E-06)
number of electron 97.9999969 magnetization
augmentation part 10.2242377 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5328
5.1125 2.5455 1.9376 0.2737 1.3641 1.3641 1.1640 1.1640 0.8932 0.8932
0.8857 0.7955
free energy = -0.213410954540E+03 energy without entropy= -0.213434584938E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 14) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.8306463E-05 (-0.6294443E-07)
number of electron 97.9999969 magnetization
augmentation part 10.2242377 magnetization
free energy = -0.213410962846E+03 energy without entropy= -0.213434593643E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.7040 2 -71.9774 3 -71.9608 4 -72.6957 5 -58.2590
6 -58.2480 7 -58.7812 8 -58.1828 9 -58.2299 10 -58.1112
11 -57.6267 12 -58.6608 13 -58.5227 14 -41.2869 15 -40.9347
16 -40.7689 17 -40.7794 18 -41.3155 19 -40.9456 20 -43.1361
21 -41.4624 22 -41.4267 23 -41.4673 24 -41.4111 25 -41.4589
26 -41.3935 27 -41.4537 28 -41.5996 29 -40.9893 30 -40.7236
31 -40.7735 32 -40.5438 33 -40.3672 34 -40.4994 35 -41.5058
36 -41.3930 37 -41.2465 38 -41.1680 39 -41.3395 40 -41.2801
41 -78.6448
E-fermi : -3.7083 XC(G=0): -1.3218 alpha+bet : -0.6947
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2548 2.00000
2 -25.1884 2.00000
3 -25.1645 2.00000
4 -25.0587 2.00000
5 -25.0468 2.00000
6 -22.5099 2.00000
7 -21.5222 2.00000
8 -21.4740 2.00000
9 -20.9122 2.00000
10 -19.1280 2.00000
11 -16.8669 2.00000
12 -16.6986 2.00000
13 -16.6353 2.00000
14 -16.2973 2.00000
15 -14.5664 2.00000
16 -14.4894 2.00000
17 -13.9873 2.00000
18 -13.7658 2.00000
19 -11.8522 2.00000
20 -11.4360 2.00000
21 -10.8964 2.00000
22 -10.5906 2.00000
23 -10.5202 2.00000
24 -10.4035 2.00000
25 -10.2187 2.00000
26 -10.0929 2.00000
27 -10.0409 2.00000
28 -9.9128 2.00000
29 -9.8002 2.00000
30 -9.6443 2.00000
31 -9.5803 2.00000
32 -9.0002 2.00000
33 -8.8628 2.00000
34 -8.8090 2.00000
35 -8.6387 2.00000
36 -8.3711 2.00000
37 -8.3412 2.00000
38 -8.3089 2.00000
39 -8.2246 2.00000
40 -8.0681 2.00000
41 -7.9890 2.00000
42 -7.7252 2.00000
43 -7.0385 2.00000
44 -6.3001 2.00000
45 -6.1327 2.00000
46 -5.0922 2.00000
47 -4.6565 2.00000
48 -3.8932 2.03081
49 -3.8642 1.96919
50 -2.4813 -0.00000
51 -0.4058 -0.00000
52 -0.0194 -0.00000
53 0.0166 -0.00000
54 0.1699 -0.00000
55 0.3195 -0.00000
56 0.4126 -0.00000
57 0.5872 -0.00000
58 0.6184 -0.00000
59 0.6468 -0.00000
60 0.7646 -0.00000
61 0.8607 -0.00000
62 0.9219 -0.00000
63 0.9948 -0.00000
64 1.0871 -0.00000
65 1.1281 -0.00000
66 1.1699 -0.00000
67 1.2605 -0.00000
68 1.3090 -0.00000
69 1.3195 -0.00000
70 1.3738 -0.00000
71 1.4430 -0.00000
72 1.4988 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-24.793 0.011 -0.007 0.017 0.015 7.436 -0.005 0.003
0.011 -24.881 0.012 0.008 -0.015 -0.005 7.478 -0.005
-0.007 0.012 -24.863 0.009 -0.038 0.003 -0.005 7.470
0.017 0.008 0.009 -24.800 0.011 -0.008 -0.003 -0.004
0.015 -0.015 -0.038 0.011 -24.800 -0.006 0.007 0.018
7.436 -0.005 0.003 -0.008 -0.006 2.465 0.002 -0.003
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0.003 -0.005 7.470 -0.004 0.018 -0.003 0.003 2.455
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total augmentation occupancy for first ion, spin component: 1
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0.002 0.003 -0.005 0.001 0.006 -0.002 0.001 -0.010 -0.001 -0.000 0.066 0.009 -0.050 0.003 -0.055 0.017
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0.067 -0.030 0.122 0.050 0.047 0.207 -0.027 0.135 0.083 0.135 0.242 0.003 0.363 2.343 0.041 -0.112
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0.073 -0.042 -0.046 -0.066 0.051 0.081 -0.052 -0.070 -0.034 0.087 0.079 0.019 0.002 -0.010 -1.104 -0.007
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.14920 12.14920 12.14920
Ewald 2523.30295 2637.23472 1567.55690 415.90540 -491.35293 -1.75717
Hartree 3740.24178 4037.32945 3013.68089 363.91997 -479.19599 -40.92433
E(xc) -382.88779 -383.83359 -383.73787 0.22357 -0.01307 -0.02144
Local -7315.14262 -7745.24561 -5634.44783 -782.83723 978.19076 49.83835
n-local -107.30200 -114.85010 -116.36333 0.98777 2.45030 1.84661
augment 191.20215 192.98604 190.88533 -0.40559 -0.79481 -0.66155
Kinetic 1334.65925 1356.66775 1344.44051 8.00743 -9.04635 -12.05104
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7770793 -7.5621319 -5.8362156 5.8013219 0.2379089 -3.7305793
in kB -1.7930521 -3.5898893 -2.7705637 2.7539989 0.1129399 -1.7709777
external PRESSURE = -2.7178350 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.127E+03 -.917E+02 0.331E+02 0.128E+03 0.898E+02 -.276E+02 -.106E+01 0.210E+01 -.553E+01 0.937E-03 -.225E-03 0.578E-03
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0.275E+02 -.725E+02 -.601E+02 -.306E+02 0.768E+02 0.617E+02 0.304E+01 -.428E+01 -.165E+01 -.218E-05 -.106E-04 0.115E-04
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-.429E+02 0.847E+02 0.487E+01 0.435E+02 -.898E+02 -.502E+01 -.799E+00 0.528E+01 0.164E+00 -.783E-04 0.186E-03 0.354E-04
-.716E+02 -.195E+01 0.583E+02 0.744E+02 0.401E+01 -.624E+02 -.284E+01 -.200E+01 0.409E+01 -.116E-03 0.139E-05 0.131E-03
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0.685E+02 0.273E+02 0.480E+02 -.740E+02 -.263E+02 -.482E+02 0.552E+01 -.106E+01 0.607E-01 0.571E-04 -.221E-04 0.295E-04
-.594E+00 0.902E+02 0.305E+02 0.115E+01 -.955E+02 -.305E+02 -.529E+00 0.533E+01 0.113E+00 0.988E-06 0.833E-04 0.637E-04
0.221E+03 -.271E+03 0.682E+02 -.217E+03 0.282E+03 -.366E+02 -.410E+01 -.120E+02 -.313E+02 0.834E-03 -.767E-03 0.101E-02
-----------------------------------------------------------------------------------------------
-.296E+01 -.469E+01 0.390E+02 0.313E-12 -.171E-12 0.213E-13 0.295E+01 0.471E+01 -.391E+02 0.263E-02 -.213E-02 0.233E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.83077 7.96574 7.70936 -0.105743 0.175562 -0.093312
8.72461 10.88086 5.93806 -0.075501 -0.100681 0.250529
5.96235 7.24550 8.02299 -0.211477 -0.055785 0.109618
8.71700 6.15381 6.95828 -0.109222 0.212319 -0.095584
9.93311 11.56659 6.29150 -0.073708 -0.005101 -0.426222
8.38833 10.87253 4.54471 0.277423 0.176557 -0.103971
8.96292 8.43070 9.67542 -0.185218 0.166164 -0.117097
10.40718 8.87598 9.47859 0.044879 -0.100835 -0.034663
8.83962 7.31872 10.72671 0.064727 -0.041232 -0.180641
5.64005 5.91489 8.48536 -0.002585 -0.026851 0.028276
4.98180 8.23956 8.44179 -0.164354 -0.149174 0.090392
10.14553 5.84421 7.00023 -0.042478 0.214204 0.130916
8.10527 5.58227 5.76192 -0.051124 0.098631 0.020660
10.05578 11.60847 7.38044 0.022221 0.047338 0.056691
10.76946 10.98621 5.85810 0.273137 0.238101 0.133212
9.99315 12.60048 5.87001 0.049506 -0.038949 0.165334
8.38947 11.89207 4.08265 0.003224 -0.147443 -0.000453
7.38330 10.44880 4.42139 -0.010879 -0.048366 -0.148015
9.10726 10.24464 3.98855 -0.039364 0.045903 -0.249604
6.29787 9.70443 5.98991 0.222644 -0.454183 0.344956
7.86495 10.87468 6.53463 0.765444 0.118511 -0.096225
11.06516 8.04032 9.18273 -0.097215 0.072539 -0.011530
10.50152 9.66232 8.72207 0.049164 0.088880 -0.068477
10.81363 9.27056 10.42892 -0.045501 -0.004386 -0.021766
9.26560 7.68358 11.68428 -0.041668 0.046618 -0.135168
9.41217 6.41055 10.46824 -0.087278 0.104783 -0.105148
7.80521 7.01958 10.93753 -0.094503 0.000640 -0.092117
8.35341 9.28948 10.00270 0.033571 0.027547 -0.017510
6.40105 5.18396 8.17813 0.028445 0.008178 0.012009
5.53702 5.86949 9.59110 -0.008881 -0.092185 0.040414
4.66648 5.60083 8.05843 0.012193 -0.075845 0.028542
3.98957 8.00294 8.01904 -0.150462 -0.098319 0.093217
5.28457 9.21614 8.04872 -0.196274 -0.054843 0.151008
4.89576 8.30119 9.54521 -0.166104 -0.110127 0.112290
10.60845 6.18827 7.93952 -0.092761 0.065249 -0.079995
10.29610 4.74384 6.96139 -0.189435 0.099292 0.011512
10.72639 6.26041 6.15277 -0.010895 0.059904 -0.025543
8.55309 5.96159 4.82170 -0.015715 -0.004905 -0.057256
7.02752 5.79927 5.75287 -0.034340 0.011323 -0.055785
8.22661 4.47909 5.74863 0.031109 0.084568 0.111997
6.66002 9.75898 6.90009 0.424996 -0.553602 0.324508
-----------------------------------------------------------------------------------
total drift: -0.010882 0.018500 -0.015470
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -213.4109628462 eV
energy without entropy= -213.4345936431 energy(sigma->0) = -213.41883978
d Force = 0.1110150E+00[ 0.102E+00, 0.120E+00] d Energy = 0.1112702E+00-0.255E-03
d Force =-0.2158518E+02[-0.218E+02,-0.214E+02] d Ewald =-0.2158221E+02-0.297E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.148E+00 g(Stress)= 0.000E+00
retain information from N= 11 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 7.0403
eigenvalue spectrum of G is 25.6817 25.6817 9.7871 9.7871 2.6238 0.7109 0.7109 0.6812 0.6812 0.5487
0.5487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.5066196E-01 (-0.8210130E+01)
number of electron 97.9999975 magnetization
augmentation part 10.2437122 magnetization
free energy = -0.213461616504E+03 energy without entropy= -0.213485761441E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 2) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2085796E+00 (-0.2342798E+00)
number of electron 97.9999976 magnetization
augmentation part 10.2554142 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6893
0.6893
free energy = -0.213670196132E+03 energy without entropy= -0.213695604985E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 3) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1634389E-01 (-0.1588072E-01)
number of electron 97.9999975 magnetization
augmentation part 10.2481352 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6869
0.6869 0.6869
free energy = -0.213653852238E+03 energy without entropy= -0.213678913054E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 4) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2474338E-02 (-0.1346515E-01)
number of electron 97.9999976 magnetization
augmentation part 10.2431639 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0147
1.8558 0.8711 0.3172
free energy = -0.213651377899E+03 energy without entropy= -0.213677174625E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 5) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.4993013E-02 (-0.4309445E-02)
number of electron 97.9999976 magnetization
augmentation part 10.2396374 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0880
2.0256 1.0086 1.0086 0.3092
free energy = -0.213646384887E+03 energy without entropy= -0.213670025094E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 6) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.1042282E-02 (-0.8044595E-03)
number of electron 97.9999976 magnetization
augmentation part 10.2425618 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0382
2.1669 0.3081 0.9722 0.9722 0.7718
free energy = -0.213647427168E+03 energy without entropy= -0.213671115406E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 7) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.1406480E-04 (-0.6543769E-04)
number of electron 97.9999976 magnetization
augmentation part 10.2423788 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1856
2.3319 0.3080 1.2623 1.2623 0.9746 0.9746
free energy = -0.213647441233E+03 energy without entropy= -0.213671078604E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 8) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.6434966E-04 (-0.2631786E-04)
number of electron 97.9999976 magnetization
augmentation part 10.2423046 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2075
2.5128 1.7008 0.3080 1.1953 0.9505 0.9505 0.8346
free energy = -0.213647505583E+03 energy without entropy= -0.213671160966E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 9) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.5447430E-04 (-0.1824032E-04)
number of electron 97.9999976 magnetization
augmentation part 10.2424013 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2254
2.4734 1.9621 0.3080 1.0587 1.0587 1.0437 1.0437 0.8547
free energy = -0.213647560057E+03 energy without entropy= -0.213671191211E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 10) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1213628E-03 (-0.6708886E-05)
number of electron 97.9999976 magnetization
augmentation part 10.2425211 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2688
2.5143 2.1468 0.3080 1.3629 1.3629 1.0307 1.0307 0.8317 0.8317
free energy = -0.213647681420E+03 energy without entropy= -0.213671324559E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 11) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.1264151E-03 (-0.4524746E-05)
number of electron 97.9999976 magnetization
augmentation part 10.2423605 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3453
3.0740 2.3986 1.4886 1.4886 0.3080 0.9979 0.9979 1.0123 0.8437 0.8437
free energy = -0.213647807835E+03 energy without entropy= -0.213671439098E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 12) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.1161336E-03 (-0.2759833E-05)
number of electron 97.9999976 magnetization
augmentation part 10.2423781 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4525
3.9597 2.5647 1.6144 1.6144 0.3080 1.0228 1.0228 1.2110 1.0502 0.8045
0.8045
free energy = -0.213647923968E+03 energy without entropy= -0.213671562750E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 13) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.1026958E-03 (-0.1842902E-05)
number of electron 97.9999976 magnetization
augmentation part 10.2423764 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5285
5.1810 2.5787 1.8602 0.3080 1.4303 1.4303 1.0111 1.0111 1.0512 0.8678
0.8678 0.7444
free energy = -0.213648026664E+03 energy without entropy= -0.213671659586E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 14) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.3192010E-04 (-0.2693487E-06)
number of electron 97.9999976 magnetization
augmentation part 10.2423708 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5809
5.9752 2.6083 1.7408 1.6541 1.6541 0.3080 1.0117 1.0117 1.1829 0.8958
0.8958 0.8432 0.7704
free energy = -0.213648058584E+03 energy without entropy= -0.213671692544E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 15) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.3099932E-04 (-0.1663143E-06)
number of electron 97.9999976 magnetization
augmentation part 10.2423482 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6795
6.9024 2.8595 2.4622 0.3080 1.4972 1.3711 1.3711 1.0193 1.0193 1.2959
0.8989 0.8989 0.8743 0.7350
free energy = -0.213648089584E+03 energy without entropy= -0.213671724590E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 16) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.1937729E-04 (-0.1116608E-06)
number of electron 97.9999976 magnetization
augmentation part 10.2423499 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7025
7.3253 3.0910 2.5146 1.6820 1.5409 1.5409 0.3080 1.0187 1.0187 1.1788
0.9380 0.9380 0.8355 0.8355 0.7712
free energy = -0.213648108961E+03 energy without entropy= -0.213671742843E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 17) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.7657434E-05 (-0.4684329E-07)
number of electron 97.9999976 magnetization
augmentation part 10.2423499 magnetization
free energy = -0.213648116618E+03 energy without entropy= -0.213671751206E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.6686 2 -71.9710 3 -71.9514 4 -72.6408 5 -58.2246
6 -58.2363 7 -58.7152 8 -58.1382 9 -58.1828 10 -58.0951
11 -57.7119 12 -58.6271 13 -58.4992 14 -41.2097 15 -40.9148
16 -40.6919 17 -40.7779 18 -41.2384 19 -41.0226 20 -43.3504
21 -41.5597 22 -41.4212 23 -41.3986 24 -41.3675 25 -41.4286
26 -41.3811 27 -41.3586 28 -41.5715 29 -40.9896 30 -40.7031
31 -40.7664 32 -40.5992 33 -40.4916 34 -40.5427 35 -41.5173
36 -41.3407 37 -41.1949 38 -41.1259 39 -41.3298 40 -41.2469
41 -78.8448
E-fermi : -3.7037 XC(G=0): -1.3193 alpha+bet : -0.6947
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2490 2.00000
2 -25.1713 2.00000
3 -25.1570 2.00000
4 -25.0406 2.00000
5 -25.0164 2.00000
6 -22.6963 2.00000
7 -21.5483 2.00000
8 -21.4879 2.00000
9 -20.9717 2.00000
10 -19.0729 2.00000
11 -16.8370 2.00000
12 -16.6951 2.00000
13 -16.5779 2.00000
14 -16.3469 2.00000
15 -14.5613 2.00000
16 -14.4841 2.00000
17 -13.9758 2.00000
18 -13.7603 2.00000
19 -11.9176 2.00000
20 -11.4310 2.00000
21 -10.9237 2.00000
22 -10.5954 2.00000
23 -10.4943 2.00000
24 -10.3880 2.00000
25 -10.1868 2.00000
26 -10.1191 2.00000
27 -10.0533 2.00000
28 -9.9792 2.00000
29 -9.8556 2.00000
30 -9.7577 2.00000
31 -9.5437 2.00000
32 -8.9711 2.00000
33 -8.8217 2.00000
34 -8.7916 2.00000
35 -8.6569 2.00000
36 -8.3767 2.00000
37 -8.3409 2.00000
38 -8.2653 2.00000
39 -8.1748 2.00000
40 -8.0028 2.00000
41 -7.9397 2.00000
42 -7.8211 2.00000
43 -7.0807 2.00000
44 -6.3537 2.00000
45 -6.1512 2.00000
46 -5.3313 2.00000
47 -4.6015 2.00000
48 -3.8886 2.03094
49 -3.8595 1.96906
50 -2.2299 -0.00000
51 -0.3947 -0.00000
52 -0.0161 -0.00000
53 0.0309 -0.00000
54 0.1819 -0.00000
55 0.3363 -0.00000
56 0.4094 -0.00000
57 0.5936 -0.00000
58 0.6406 -0.00000
59 0.6542 -0.00000
60 0.7919 -0.00000
61 0.8614 -0.00000
62 0.9372 -0.00000
63 1.0077 -0.00000
64 1.0908 -0.00000
65 1.1291 -0.00000
66 1.1705 -0.00000
67 1.2739 -0.00000
68 1.3165 -0.00000
69 1.3454 -0.00000
70 1.3843 -0.00000
71 1.4471 -0.00000
72 1.5105 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-24.761 0.015 0.002 0.014 0.015 7.419 -0.007 -0.001
0.015 -24.848 0.010 -0.000 -0.011 -0.007 7.461 -0.005
0.002 0.010 -24.836 0.012 -0.034 -0.001 -0.005 7.455
0.014 -0.000 0.012 -24.776 0.015 -0.006 0.000 -0.005
0.015 -0.011 -0.034 0.015 -24.769 -0.007 0.005 0.016
7.419 -0.007 -0.001 -0.006 -0.007 2.473 0.003 -0.001
-0.007 7.461 -0.005 0.000 0.005 0.003 2.458 0.002
-0.001 -0.005 7.455 -0.005 0.016 -0.001 0.002 2.462
-0.006 0.000 -0.005 7.427 -0.007 0.004 0.001 0.002
-0.007 0.005 0.016 -0.007 7.423 0.001 -0.003 -0.008
0.001 0.002 -0.001 0.001 0.003 0.004 0.001 0.008
-0.001 -0.004 0.004 -0.003 -0.008 -0.005 -0.001 -0.013
0.003 -0.011 -0.004 0.000 -0.007 -0.002 0.007 0.002
0.000 0.007 -0.013 0.003 0.000 -0.003 -0.005 0.002
0.007 0.000 -0.001 -0.011 0.002 -0.003 -0.003 -0.001
0.004 -0.018 -0.006 0.001 -0.012 -0.003 0.010 0.003
0.001 0.012 -0.019 0.005 0.001 -0.005 -0.009 0.002
0.010 0.001 -0.001 -0.017 0.003 -0.005 -0.005 -0.001
total augmentation occupancy for first ion, spin component: 1
2.000 -0.001 -0.001 0.000 0.000 0.011 -0.002 -0.002 0.000 0.007 0.007 0.000 -0.006 0.075 -0.116 0.006
-0.001 2.000 0.000 0.001 -0.001 -0.002 0.005 0.001 0.001 -0.003 0.004 0.003 0.008 -0.027 0.076 -0.003
-0.001 0.000 2.001 0.000 -0.001 -0.002 0.001 0.008 0.003 -0.003 0.001 -0.006 0.068 0.130 0.080 -0.040
0.000 0.001 0.000 2.001 -0.001 0.000 0.001 0.004 0.009 -0.001 -0.002 0.001 0.076 0.047 0.113 -0.047
0.000 -0.001 -0.001 -0.001 2.000 0.007 -0.003 -0.003 -0.001 0.009 0.007 0.005 0.024 0.052 -0.080 -0.015
0.011 -0.002 -0.002 0.000 0.007 0.101 -0.003 0.006 0.001 0.061 0.009 -0.004 -0.059 0.234 -0.239 0.022
-0.002 0.005 0.001 0.001 -0.003 -0.003 0.049 0.007 -0.003 0.001 0.029 0.001 -0.181 -0.006 0.204 0.059
-0.002 0.001 0.008 0.004 -0.003 0.006 0.007 0.049 0.021 0.002 -0.012 -0.010 0.153 0.140 0.244 -0.039
0.000 0.001 0.003 0.009 -0.001 0.001 -0.003 0.021 0.078 -0.005 0.017 -0.001 0.222 0.084 0.123 -0.061
0.007 -0.003 -0.003 -0.001 0.009 0.061 0.001 0.002 -0.005 0.077 0.044 -0.002 -0.015 0.152 -0.251 0.008
0.007 0.004 0.001 -0.002 0.007 0.009 0.029 -0.012 0.017 0.044 1.699 0.071 -0.210 0.223 -0.093 0.111
0.000 0.003 -0.006 0.001 0.005 -0.004 0.001 -0.010 -0.001 -0.002 0.071 0.009 -0.038 -0.005 -0.056 0.013
-0.006 0.008 0.068 0.076 0.024 -0.059 -0.181 0.153 0.222 -0.015 -0.210 -0.038 3.036 0.279 -0.045 -0.955
0.075 -0.027 0.130 0.047 0.052 0.234 -0.006 0.140 0.084 0.152 0.223 -0.005 0.279 2.470 0.106 -0.079
-0.116 0.076 0.080 0.113 -0.080 -0.239 0.204 0.244 0.123 -0.251 -0.093 -0.056 -0.045 0.106 3.714 0.065
0.006 -0.003 -0.040 -0.047 -0.015 0.022 0.059 -0.039 -0.061 0.008 0.111 0.013 -0.955 -0.079 0.065 0.319
-0.047 0.016 -0.081 -0.027 -0.032 -0.066 -0.004 -0.040 -0.024 -0.049 -0.079 -0.000 -0.080 -0.647 -0.034 0.024
0.070 -0.047 -0.048 -0.067 0.049 0.073 -0.058 -0.071 -0.030 0.081 0.083 0.020 0.062 -0.032 -1.129 -0.030
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.14920 12.14920 12.14920
Ewald 2530.48363 2663.13390 1584.62493 420.66121 -495.30805 -1.60952
Hartree 3752.11260 4052.35601 3036.33933 380.45474 -481.10086 -47.53592
E(xc) -383.15172 -384.02463 -384.00146 0.15922 -0.00720 0.02358
Local -7333.67540 -7785.48426 -5675.02117 -805.49095 984.79903 57.23391
n-local -108.01529 -115.08865 -116.93303 0.24389 2.33077 2.18042
augment 191.45352 193.14413 191.15306 -0.25318 -0.78532 -0.77175
Kinetic 1334.97011 1357.78569 1346.18367 9.79882 -9.80861 -12.81230
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6733464 -6.0286029 -5.5054717 5.5737435 0.1197685 -3.2915815
in kB -1.7438081 -2.8618936 -2.6135532 2.6459631 0.0568564 -1.5625770
external PRESSURE = -2.4064183 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.126E+03 -.748E+02 0.220E+02 0.127E+03 0.725E+02 -.161E+02 -.717E+00 0.231E+01 -.582E+01 0.200E-02 0.612E-03 -.405E-03
-.327E+02 -.109E+03 0.405E+02 0.332E+02 0.925E+02 -.338E+02 -.816E+00 0.157E+02 -.657E+01 -.792E-04 -.332E-03 0.583E-04
0.227E+03 0.988E+02 0.865E+01 -.222E+03 -.970E+02 -.228E+02 -.520E+01 -.173E+01 0.141E+02 0.420E-03 0.159E-03 0.160E-03
-.822E+02 0.189E+03 0.432E+02 0.723E+02 -.190E+03 -.263E+02 0.993E+01 0.555E+00 -.170E+02 0.239E-03 0.271E-04 0.330E-04
-.177E+03 -.163E+03 -.817E+01 0.179E+03 0.165E+03 0.851E+01 -.249E+01 -.168E+01 -.421E+00 -.337E-03 -.289E-03 -.700E-04
0.221E+02 -.724E+02 0.234E+03 -.224E+02 0.729E+02 -.237E+03 -.109E-01 -.291E+00 0.271E+01 0.990E-04 0.329E-04 0.619E-03
-.439E+02 -.731E+02 -.152E+03 0.440E+02 0.728E+02 0.151E+03 -.114E+00 0.410E+00 0.489E+00 0.259E-03 0.102E-03 -.928E-05
-.204E+03 -.825E+02 -.860E+02 0.205E+03 0.826E+02 0.859E+02 -.160E+00 -.799E-01 0.110E+00 0.179E-03 0.479E-05 -.770E-04
-.286E+02 0.902E+02 -.222E+03 0.283E+02 -.905E+02 0.222E+03 0.223E-02 0.249E+00 0.565E-02 0.234E-03 -.881E-04 0.889E-04
0.153E+03 0.234E+03 -.827E+02 -.153E+03 -.237E+03 0.838E+02 0.653E+00 0.273E+01 -.978E+00 0.773E-04 -.826E-03 0.200E-03
0.266E+03 -.949E+02 -.899E+02 -.268E+03 0.984E+02 0.903E+02 0.183E+01 -.358E+01 -.358E+00 -.305E-03 0.692E-03 0.124E-03
-.234E+03 0.131E+03 0.294E+02 0.237E+03 -.131E+03 -.296E+02 -.293E+01 0.568E+00 0.187E+00 0.121E-03 0.561E-04 0.414E-04
0.428E+02 0.173E+03 0.216E+03 -.441E+02 -.174E+03 -.219E+03 0.124E+01 0.125E+01 0.260E+01 0.172E-03 -.690E-04 -.126E-04
-.334E+02 -.391E+02 -.589E+02 0.340E+02 0.394E+02 0.644E+02 -.539E+00 -.253E+00 -.549E+01 -.275E-04 -.493E-04 -.522E-04
-.801E+02 0.500E+01 0.289E+02 0.844E+02 -.755E+01 -.309E+02 -.418E+01 0.277E+01 0.202E+01 -.484E-04 -.327E-04 0.273E-04
-.255E+02 -.806E+02 0.217E+02 0.258E+02 0.853E+02 -.235E+02 -.190E+00 -.479E+01 0.185E+01 -.405E-04 -.766E-04 0.188E-04
0.566E+01 -.690E+02 0.569E+02 -.571E+01 0.737E+02 -.591E+02 0.112E+00 -.475E+01 0.213E+01 -.292E-05 -.500E-04 0.985E-04
0.604E+02 0.241E+01 0.547E+02 -.652E+02 -.444E+01 -.554E+02 0.494E+01 0.204E+01 0.683E+00 0.915E-04 0.516E-04 0.768E-04
-.413E+02 0.227E+02 0.716E+02 0.450E+02 -.260E+02 -.748E+02 -.351E+01 0.318E+01 0.291E+01 -.162E-04 0.272E-04 0.119E-03
0.748E+02 -.212E+02 0.104E+03 -.780E+02 0.206E+02 -.111E+03 0.337E+01 0.166E+00 0.713E+01 0.136E-03 0.934E-04 0.126E-03
0.471E+02 -.571E+02 -.297E+02 -.517E+02 0.571E+02 0.333E+02 0.548E+01 0.130E+00 -.383E+01 0.145E-03 -.314E-04 -.105E-03
-.797E+02 0.329E+02 -.338E+01 0.830E+02 -.371E+02 0.189E+01 -.331E+01 0.411E+01 0.145E+01 0.235E-04 -.920E-05 -.227E-04
-.479E+02 -.584E+02 0.164E+02 0.485E+02 0.624E+02 -.202E+02 -.565E+00 -.399E+01 0.381E+01 0.214E-04 0.148E-04 -.501E-04
-.534E+02 -.363E+02 -.684E+02 0.553E+02 0.382E+02 0.729E+02 -.200E+01 -.191E+01 -.459E+01 0.143E-04 -.107E-04 -.216E-04
-.272E+02 -.758E+01 -.879E+02 0.293E+02 0.935E+01 0.925E+02 -.203E+01 -.170E+01 -.464E+01 0.438E-04 -.500E-05 0.361E-05
-.424E+02 0.707E+02 -.308E+02 0.452E+02 -.752E+02 0.294E+02 -.280E+01 0.454E+01 0.122E+01 0.581E-04 -.299E-04 -.529E-05
0.498E+02 0.309E+02 -.616E+02 -.548E+02 -.324E+02 0.626E+02 0.512E+01 0.154E+01 -.111E+01 0.462E-04 -.158E-04 0.255E-04
0.271E+02 -.729E+02 -.609E+02 -.301E+02 0.772E+02 0.626E+02 0.299E+01 -.430E+01 -.174E+01 0.384E-04 0.513E-04 0.882E-05
-.740E+01 0.876E+02 -.307E+00 0.113E+02 -.913E+02 -.126E+01 -.389E+01 0.373E+01 0.157E+01 0.830E-04 -.144E-03 -.249E-06
0.330E+02 0.399E+02 -.808E+02 -.335E+02 -.403E+02 0.860E+02 0.499E+00 0.266E+00 -.522E+01 0.233E-04 -.978E-04 0.847E-04
0.811E+02 0.528E+02 0.161E+02 -.858E+02 -.544E+02 -.182E+02 0.469E+01 0.155E+01 0.209E+01 -.586E-04 -.139E-03 -.932E-05
0.966E+02 0.107E+01 0.161E+02 -.102E+03 -.225E+01 -.181E+02 0.483E+01 0.107E+01 0.210E+01 -.104E-03 0.711E-04 -.126E-04
0.514E+02 -.737E+02 -.310E+01 -.499E+02 0.788E+02 0.107E+01 -.162E+01 -.521E+01 0.214E+01 0.175E-04 0.134E-03 -.293E-04
0.478E+02 -.191E+02 -.829E+02 -.484E+02 0.193E+02 0.882E+02 0.424E+00 -.374E+00 -.524E+01 -.279E-04 0.808E-04 0.725E-04
-.702E+02 0.148E+02 -.444E+02 0.725E+02 -.130E+02 0.492E+02 -.242E+01 -.164E+01 -.474E+01 0.235E-04 0.351E-04 0.290E-04
-.424E+02 0.852E+02 0.475E+01 0.430E+02 -.903E+02 -.489E+01 -.722E+00 0.528E+01 0.165E+00 -.455E-05 0.119E-04 0.121E-04
-.719E+02 -.124E+01 0.583E+02 0.748E+02 0.324E+01 -.624E+02 -.286E+01 -.193E+01 0.409E+01 0.239E-04 0.414E-04 -.521E-05
-.217E+02 0.674E+01 0.909E+02 0.239E+02 -.498E+01 -.955E+02 -.215E+01 -.176E+01 0.457E+01 0.413E-04 0.766E-05 0.109E-04
0.686E+02 0.279E+02 0.484E+02 -.742E+02 -.268E+02 -.485E+02 0.553E+01 -.101E+01 0.858E-01 0.576E-04 -.334E-04 -.262E-04
-.103E+01 0.907E+02 0.298E+02 0.162E+01 -.960E+02 -.297E+02 -.571E+00 0.533E+01 0.326E-01 0.217E-04 -.163E-04 0.155E-04
0.221E+03 -.286E+03 0.775E+02 -.215E+03 0.299E+03 -.473E+02 -.556E+01 -.138E+02 -.299E+02 0.265E-03 0.796E-03 -.553E-03
-----------------------------------------------------------------------------------------------
-.328E+00 -.470E+01 0.373E+02 -.114E-12 -.568E-13 -.355E-13 0.313E+00 0.472E+01 -.374E+02 0.393E-02 0.757E-03 0.586E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.81592 7.96662 7.71076 -0.027666 0.039912 0.094927
8.75127 10.87436 5.93030 -0.371407 -0.300755 0.172177
5.94200 7.23852 8.03136 0.031648 0.082123 0.002417
8.70761 6.17958 6.94984 -0.035339 0.175117 -0.067599
9.94620 11.56406 6.27986 0.162279 0.335357 -0.089492
8.40721 10.87082 4.53871 -0.291038 0.192893 -0.067388
8.95110 8.43990 9.65936 -0.011516 0.060369 -0.110604
10.40463 8.87757 9.47210 -0.112795 0.061717 -0.069414
8.83679 7.32406 10.71005 -0.246705 -0.030375 -0.154885
5.63822 5.91084 8.49036 -0.122267 -0.168417 0.112879
4.96231 8.22485 8.45387 -0.224573 -0.064408 0.091513
10.13548 5.86319 7.00214 -0.117426 0.117088 -0.023375
8.10131 5.59315 5.76064 -0.048118 0.091891 -0.019762
10.04837 11.60784 7.37432 0.082431 0.038186 -0.020584
10.80719 11.00594 5.86504 0.172627 0.209923 0.088517
9.98964 12.60832 5.87727 0.108577 -0.074736 0.115969
8.38835 11.88897 4.08240 0.060348 -0.035977 -0.040577
7.39293 10.44903 4.41508 0.172410 0.004217 -0.069451
9.10267 10.24992 3.96233 0.183241 -0.088099 -0.275554
6.33220 9.65104 6.03425 0.221790 -0.475911 0.279288
7.89786 10.90665 6.53442 0.915796 0.066568 -0.252113
11.05722 8.04225 9.17856 -0.034386 -0.020278 -0.045770
10.50800 9.66827 8.71799 0.045995 0.036543 -0.028552
10.80635 9.26869 10.42568 -0.050376 -0.010899 -0.021081
9.26015 7.68906 11.66515 -0.002377 0.061941 -0.061891
9.40578 6.41755 10.45109 -0.029047 0.041542 -0.141542
7.79783 7.02067 10.92436 0.072127 0.046612 -0.122142
8.35331 9.29846 10.00283 -0.008459 0.065836 -0.031973
6.40330 5.18692 8.18023 0.060340 -0.005201 -0.004008
5.53546 5.85662 9.59648 -0.005993 -0.087701 0.042015
4.66802 5.58972 8.06316 -0.028862 -0.122098 0.033338
3.96922 7.99084 8.03119 -0.156432 -0.108832 0.094720
5.25714 9.20655 8.07105 -0.147848 -0.025504 0.115157
4.87382 8.28792 9.55775 -0.159577 -0.123084 0.104984
10.59947 6.20081 7.93833 -0.061731 0.120243 0.026013
10.27154 4.76028 6.96355 -0.162253 0.115038 0.026985
10.72358 6.26771 6.15263 -0.027037 0.074187 0.002187
8.55018 5.96074 4.81540 -0.032005 0.003164 -0.047131
7.02215 5.80166 5.74658 -0.041411 0.018699 -0.061479
8.23049 4.49135 5.76325 0.018733 0.060281 0.096068
6.73680 9.69225 6.92494 0.248300 -0.377174 0.327210
-----------------------------------------------------------------------------------
total drift: -0.011060 0.023126 -0.014906
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -213.6481166185 eV
energy without entropy= -213.6717512060 energy(sigma->0) = -213.65599481
d Force = 0.2340937E+00[ 0.202E+00, 0.267E+00] d Energy = 0.2371538E+00-0.306E-02
d Force =-0.5017886E+02[-0.509E+02,-0.495E+02] d Ewald =-0.5014792E+02-0.309E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.147E+00 g(Stress)= 0.000E+00
retain information from N= 12 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 7.0331
eigenvalue spectrum of G is 27.8774 27.8774 10.3032 10.3032 2.6745 0.8860 0.8860 0.9952 0.5366 0.5366
0.7605 0.7605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.7297077E-01 (-0.2385709E+01)
number of electron 97.9999946 magnetization
augmentation part 10.2512046 magnetization
free energy = -0.213721079729E+03 energy without entropy= -0.213745144168E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 2) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.5259231E-01 (-0.6197646E-01)
number of electron 97.9999946 magnetization
augmentation part 10.2500506 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6563
0.6563
free energy = -0.213773672037E+03 energy without entropy= -0.213799279809E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 3) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.3486115E-02 (-0.1318309E-01)
number of electron 97.9999946 magnetization
augmentation part 10.2482106 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6328
0.9280 0.3375
free energy = -0.213770185922E+03 energy without entropy= -0.213795834986E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 4) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.4484238E-02 (-0.3174228E-02)
number of electron 97.9999946 magnetization
augmentation part 10.2471253 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0422
1.8900 0.9415 0.2952
free energy = -0.213765701685E+03 energy without entropy= -0.213789393805E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 5) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.7626415E-03 (-0.7817929E-03)
number of electron 97.9999946 magnetization
augmentation part 10.2468368 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1036
2.1461 0.9878 0.9878 0.2929
free energy = -0.213766464326E+03 energy without entropy= -0.213790129768E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 6) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.2305314E-03 (-0.1519168E-03)
number of electron 97.9999946 magnetization
augmentation part 10.2476351 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0865
2.2410 0.2926 1.0544 1.0544 0.7899
free energy = -0.213766694858E+03 energy without entropy= -0.213790330245E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 7) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.9591153E-05 (-0.8105711E-05)
number of electron 97.9999946 magnetization
augmentation part 10.2476351 magnetization
free energy = -0.213766704449E+03 energy without entropy= -0.213790340578E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.6305 2 -71.9496 3 -71.9384 4 -72.5975 5 -58.2026
6 -58.2346 7 -58.6800 8 -58.1248 9 -58.1634 10 -58.0917
11 -57.7495 12 -58.6049 13 -58.4806 14 -41.2028 15 -40.9230
16 -40.7249 17 -40.8463 18 -41.2955 19 -40.9124 20 -43.4365
21 -41.6015 22 -41.3868 23 -41.3906 24 -41.3395 25 -41.3655
26 -41.3568 27 -41.4083 28 -41.5413 29 -40.9786 30 -40.7321
31 -40.7973 32 -40.6412 33 -40.5333 34 -40.5623 35 -41.4909
36 -41.3132 37 -41.1651 38 -41.1033 39 -41.3214 40 -41.2170
41 -78.9220
E-fermi : -3.7122 XC(G=0): -1.3292 alpha+bet : -0.6947
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2468 2.00000
2 -25.1604 2.00000
3 -25.1239 2.00000
4 -25.0136 2.00000
5 -24.9828 2.00000
6 -22.7567 2.00000
7 -21.5067 2.00000
8 -21.4655 2.00000
9 -20.9394 2.00000
10 -19.0542 2.00000
11 -16.8125 2.00000
12 -16.6863 2.00000
13 -16.5608 2.00000
14 -16.3493 2.00000
15 -14.5540 2.00000
16 -14.4808 2.00000
17 -13.9724 2.00000
18 -13.7572 2.00000
19 -11.9409 2.00000
20 -11.3933 2.00000
21 -10.9519 2.00000
22 -10.5949 2.00000
23 -10.4824 2.00000
24 -10.3821 2.00000
25 -10.1660 2.00000
26 -10.1014 2.00000
27 -10.0432 2.00000
28 -9.9931 2.00000
29 -9.8638 2.00000
30 -9.7672 2.00000
31 -9.5235 2.00000
32 -8.9392 2.00000
33 -8.7968 2.00000
34 -8.7707 2.00000
35 -8.6628 2.00000
36 -8.3996 2.00000
37 -8.3258 2.00000
38 -8.2292 2.00000
39 -8.1954 2.00000
40 -8.0041 2.00000
41 -7.9210 2.00000
42 -7.8366 2.00000
43 -7.1032 2.00000
44 -6.3867 2.00000
45 -6.1429 2.00000
46 -5.4335 2.00000
47 -4.5612 2.00000
48 -3.8973 2.03099
49 -3.8681 1.96901
50 -2.0662 -0.00000
51 -0.3896 -0.00000
52 -0.0210 -0.00000
53 0.0459 -0.00000
54 0.1870 -0.00000
55 0.3478 -0.00000
56 0.3893 -0.00000
57 0.5976 -0.00000
58 0.6494 -0.00000
59 0.6652 -0.00000
60 0.7845 -0.00000
61 0.8486 -0.00000
62 0.9451 -0.00000
63 1.0148 -0.00000
64 1.0821 -0.00000
65 1.1243 -0.00000
66 1.1522 -0.00000
67 1.2843 -0.00000
68 1.2864 -0.00000
69 1.3323 -0.00000
70 1.3929 -0.00000
71 1.4509 -0.00000
72 1.5057 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-24.729 0.018 0.006 0.012 0.015 7.402 -0.008 -0.003
0.018 -24.815 0.009 -0.004 -0.009 -0.008 7.443 -0.004
0.006 0.009 -24.805 0.013 -0.032 -0.003 -0.004 7.439
0.012 -0.004 0.013 -24.747 0.017 -0.006 0.002 -0.006
0.015 -0.009 -0.032 0.017 -24.737 -0.007 0.004 0.015
7.402 -0.008 -0.003 -0.006 -0.007 2.482 0.003 -0.000
-0.008 7.443 -0.004 0.002 0.004 0.003 2.466 0.002
-0.003 -0.004 7.439 -0.006 0.015 -0.000 0.002 2.470
-0.006 0.002 -0.006 7.412 -0.008 0.003 0.000 0.002
-0.007 0.004 0.015 -0.008 7.406 0.001 -0.003 -0.007
0.001 0.002 -0.001 0.001 0.003 0.004 0.001 0.008
-0.000 -0.004 0.004 -0.004 -0.008 -0.006 -0.001 -0.013
0.003 -0.011 -0.004 0.000 -0.007 -0.002 0.006 0.001
0.000 0.007 -0.012 0.003 0.000 -0.003 -0.005 0.002
0.007 0.000 -0.001 -0.011 0.003 -0.003 -0.003 -0.000
0.005 -0.018 -0.006 0.001 -0.011 -0.004 0.010 0.002
0.001 0.011 -0.019 0.005 0.001 -0.005 -0.008 0.002
0.010 0.001 -0.002 -0.017 0.004 -0.004 -0.005 -0.001
total augmentation occupancy for first ion, spin component: 1
2.001 -0.000 -0.001 0.000 0.000 0.012 -0.001 -0.002 -0.000 0.007 0.006 -0.001 -0.013 0.080 -0.111 0.011
-0.000 2.001 0.000 0.000 -0.001 -0.001 0.007 0.001 0.000 -0.002 0.003 0.002 0.001 -0.022 0.081 0.001
-0.001 0.000 2.001 0.000 -0.001 -0.002 0.001 0.009 0.003 -0.003 0.001 -0.006 0.065 0.131 0.083 -0.039
0.000 0.000 0.000 2.001 -0.000 -0.000 0.000 0.004 0.010 -0.001 -0.002 0.002 0.081 0.046 0.112 -0.050
0.000 -0.001 -0.001 -0.000 2.001 0.007 -0.002 -0.003 -0.001 0.010 0.007 0.005 0.019 0.054 -0.080 -0.012
0.012 -0.001 -0.002 -0.000 0.007 0.108 -0.001 0.009 -0.000 0.064 0.003 -0.005 -0.079 0.251 -0.225 0.029
-0.001 0.007 0.001 0.000 -0.002 -0.001 0.054 0.007 -0.004 0.003 0.027 -0.000 -0.205 0.008 0.217 0.068
-0.002 0.001 0.009 0.004 -0.003 0.009 0.007 0.051 0.021 0.004 -0.014 -0.010 0.143 0.144 0.250 -0.035
-0.000 0.000 0.003 0.010 -0.001 -0.000 -0.004 0.021 0.081 -0.005 0.020 -0.000 0.236 0.084 0.117 -0.066
0.007 -0.002 -0.003 -0.001 0.010 0.064 0.003 0.004 -0.005 0.081 0.041 -0.002 -0.033 0.164 -0.244 0.014
0.006 0.003 0.001 -0.002 0.007 0.003 0.027 -0.014 0.020 0.041 1.696 0.076 -0.184 0.209 -0.106 0.096
-0.001 0.002 -0.006 0.002 0.005 -0.005 -0.000 -0.010 -0.000 -0.002 0.076 0.010 -0.031 -0.009 -0.059 0.010
-0.013 0.001 0.065 0.081 0.019 -0.079 -0.205 0.143 0.236 -0.033 -0.184 -0.031 3.225 0.225 -0.133 -1.030
0.080 -0.022 0.131 0.046 0.054 0.251 0.008 0.144 0.084 0.164 0.209 -0.009 0.225 2.562 0.152 -0.058
-0.111 0.081 0.083 0.112 -0.080 -0.225 0.217 0.250 0.117 -0.244 -0.106 -0.059 -0.133 0.152 3.790 0.099
0.011 0.001 -0.039 -0.050 -0.012 0.029 0.068 -0.035 -0.066 0.014 0.096 0.010 -1.030 -0.058 0.099 0.348
-0.050 0.013 -0.082 -0.026 -0.034 -0.072 -0.008 -0.042 -0.023 -0.052 -0.071 0.001 -0.059 -0.680 -0.050 0.016
0.067 -0.050 -0.050 -0.067 0.049 0.068 -0.063 -0.073 -0.027 0.079 0.089 0.021 0.096 -0.048 -1.159 -0.043
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.14920 12.14920 12.14920
Ewald 2536.16206 2671.90768 1592.79351 424.52206 -497.39864 0.74530
Hartree 3758.30422 4057.31404 3048.23977 388.99021 -480.58285 -49.10211
E(xc) -383.22848 -384.06959 -384.08051 0.12670 -0.00447 0.04627
Local -7344.91768 -7799.32348 -5695.84358 -818.19319 986.21549 56.77519
n-local -108.07401 -114.91830 -116.91598 -0.16342 2.21891 2.42401
augment 191.56965 193.22177 191.29379 -0.16218 -0.75334 -0.84550
Kinetic 1334.60223 1358.11953 1346.54807 10.41577 -10.06736 -13.09513
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4328148 -5.5991548 -5.8157216 5.5359617 -0.3722711 -3.0519733
in kB -1.6296231 -2.6580263 -2.7608348 2.6280274 -0.1767242 -1.4488303
external PRESSURE = -2.3494947 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.126E+03 -.650E+02 0.148E+02 0.127E+03 0.626E+02 -.879E+01 -.457E+00 0.223E+01 -.585E+01 -.802E-01 0.653E-01 -.199E-01
-.348E+02 -.106E+03 0.437E+02 0.360E+02 0.883E+02 -.373E+02 -.158E+01 0.171E+02 -.635E+01 0.594E-03 -.369E-02 0.699E-02
0.229E+03 0.994E+02 0.835E+01 -.224E+03 -.977E+02 -.226E+02 -.543E+01 -.180E+01 0.143E+02 -.124E-01 0.118E-01 -.407E-02
-.831E+02 0.189E+03 0.462E+02 0.733E+02 -.189E+03 -.296E+02 0.975E+01 0.533E+00 -.166E+02 -.158E-01 0.196E-01 -.247E-02
-.176E+03 -.163E+03 -.722E+01 0.178E+03 0.165E+03 0.751E+01 -.252E+01 -.175E+01 -.371E+00 0.800E-03 0.994E-02 0.393E-03
0.234E+02 -.733E+02 0.232E+03 -.234E+02 0.737E+02 -.235E+03 0.292E+00 -.529E+00 0.266E+01 -.134E-01 0.870E-02 -.915E-02
-.450E+02 -.742E+02 -.153E+03 0.451E+02 0.738E+02 0.152E+03 -.134E+00 0.417E+00 0.571E+00 -.164E-01 0.155E-02 -.104E-01
-.205E+03 -.828E+02 -.865E+02 0.205E+03 0.829E+02 0.863E+02 -.812E-01 -.120E+00 0.131E+00 -.998E-02 0.478E-02 -.458E-02
-.289E+02 0.903E+02 -.223E+03 0.288E+02 -.905E+02 0.223E+03 0.201E+00 0.284E+00 0.770E-01 -.163E-01 0.395E-04 -.964E-02
0.152E+03 0.234E+03 -.827E+02 -.153E+03 -.237E+03 0.837E+02 0.701E+00 0.274E+01 -.101E+01 -.103E-01 0.974E-02 0.308E-02
0.266E+03 -.947E+02 -.895E+02 -.268E+03 0.981E+02 0.899E+02 0.191E+01 -.336E+01 -.413E+00 -.955E-02 -.649E-03 -.652E-04
-.235E+03 0.131E+03 0.294E+02 0.238E+03 -.131E+03 -.296E+02 -.291E+01 0.572E+00 0.203E+00 -.906E-02 0.578E-02 0.158E-02
0.430E+02 0.173E+03 0.217E+03 -.443E+02 -.174E+03 -.219E+03 0.123E+01 0.125E+01 0.259E+01 -.992E-02 0.984E-02 0.469E-02
-.328E+02 -.391E+02 -.590E+02 0.334E+02 0.394E+02 0.645E+02 -.461E+00 -.217E+00 -.550E+01 -.134E-02 0.212E-02 -.832E-03
-.802E+02 0.468E+01 0.286E+02 0.847E+02 -.725E+01 -.306E+02 -.423E+01 0.277E+01 0.200E+01 -.106E-02 0.258E-02 0.248E-04
-.248E+02 -.809E+02 0.216E+02 0.251E+02 0.858E+02 -.234E+02 -.132E+00 -.486E+01 0.185E+01 -.659E-03 0.254E-03 0.457E-03
0.574E+01 -.693E+02 0.567E+02 -.580E+01 0.743E+02 -.590E+02 0.920E-01 -.485E+01 0.217E+01 -.249E-02 0.125E-02 -.584E-03
0.608E+02 0.270E+01 0.542E+02 -.658E+02 -.486E+01 -.549E+02 0.501E+01 0.212E+01 0.678E+00 -.392E-02 0.146E-02 -.208E-03
-.408E+02 0.223E+02 0.712E+02 0.441E+02 -.252E+02 -.742E+02 -.340E+01 0.308E+01 0.281E+01 -.169E-02 0.157E-02 -.114E-02
0.762E+02 -.222E+02 0.105E+03 -.795E+02 0.216E+02 -.111E+03 0.352E+01 0.124E+00 0.708E+01 -.285E-02 -.920E-03 0.184E-02
0.482E+02 -.582E+02 -.304E+02 -.528E+02 0.583E+02 0.340E+02 0.551E+01 -.239E-01 -.392E+01 -.734E-02 -.406E-03 0.459E-02
-.798E+02 0.329E+02 -.360E+01 0.830E+02 -.370E+02 0.214E+01 -.329E+01 0.409E+01 0.143E+01 -.241E-03 0.367E-03 -.256E-03
-.483E+02 -.585E+02 0.162E+02 0.490E+02 0.625E+02 -.201E+02 -.612E+00 -.400E+01 0.380E+01 -.197E-02 0.842E-03 -.351E-04
-.534E+02 -.361E+02 -.685E+02 0.553E+02 0.380E+02 0.730E+02 -.199E+01 -.188E+01 -.458E+01 -.188E-03 0.145E-02 0.147E-03
-.274E+02 -.755E+01 -.878E+02 0.294E+02 0.924E+01 0.922E+02 -.203E+01 -.169E+01 -.457E+01 -.169E-02 0.308E-03 0.877E-03
-.427E+02 0.707E+02 -.309E+02 0.455E+02 -.751E+02 0.296E+02 -.282E+01 0.451E+01 0.121E+01 -.228E-02 -.773E-03 -.685E-03
0.499E+02 0.311E+02 -.620E+02 -.553E+02 -.327E+02 0.631E+02 0.521E+01 0.158E+01 -.115E+01 -.287E-02 0.327E-03 -.183E-02
0.269E+02 -.731E+02 -.614E+02 -.298E+02 0.774E+02 0.631E+02 0.296E+01 -.428E+01 -.178E+01 -.347E-02 0.304E-03 -.258E-02
-.768E+01 0.874E+02 -.144E+00 0.116E+02 -.911E+02 -.143E+01 -.391E+01 0.367E+01 0.159E+01 -.352E-02 0.202E-02 0.153E-02
0.328E+02 0.401E+02 -.808E+02 -.333E+02 -.404E+02 0.862E+02 0.482E+00 0.272E+00 -.525E+01 -.196E-02 0.178E-02 -.200E-02
0.810E+02 0.530E+02 0.163E+02 -.858E+02 -.547E+02 -.184E+02 0.471E+01 0.157E+01 0.212E+01 -.907E-04 0.287E-02 0.134E-02
0.965E+02 0.112E+01 0.162E+02 -.102E+03 -.232E+01 -.182E+02 0.485E+01 0.108E+01 0.211E+01 0.919E-03 0.145E-02 0.574E-03
0.512E+02 -.743E+02 -.272E+01 -.498E+02 0.795E+02 0.748E+00 -.161E+01 -.520E+01 0.209E+01 -.483E-03 0.216E-02 -.153E-02
0.478E+02 -.189E+02 -.828E+02 -.484E+02 0.191E+02 0.881E+02 0.417E+00 -.365E+00 -.523E+01 -.161E-02 0.486E-03 -.249E-02
-.703E+02 0.150E+02 -.443E+02 0.727E+02 -.133E+02 0.491E+02 -.242E+01 -.162E+01 -.473E+01 -.105E-02 0.377E-03 0.746E-03
-.423E+02 0.855E+02 0.462E+01 0.428E+02 -.906E+02 -.475E+01 -.685E+00 0.529E+01 0.156E+00 -.387E-03 -.138E-02 0.538E-03
-.722E+02 -.919E+00 0.583E+02 0.750E+02 0.290E+01 -.623E+02 -.288E+01 -.190E+01 0.408E+01 -.480E-03 0.703E-03 -.231E-03
-.218E+02 0.713E+01 0.910E+02 0.239E+02 -.539E+01 -.957E+02 -.215E+01 -.173E+01 0.458E+01 -.231E-02 0.117E-02 0.768E-03
0.687E+02 0.281E+02 0.485E+02 -.743E+02 -.271E+02 -.487E+02 0.553E+01 -.980E+00 0.991E-01 -.208E-02 0.260E-02 0.129E-02
-.125E+01 0.909E+02 0.294E+02 0.186E+01 -.962E+02 -.293E+02 -.594E+00 0.532E+01 -.166E-01 -.199E-02 -.126E-04 0.175E-03
0.220E+03 -.295E+03 0.831E+02 -.214E+03 0.310E+03 -.538E+02 -.613E+01 -.149E+02 -.291E+02 0.387E-01 -.536E-01 0.553E-01
-----------------------------------------------------------------------------------------------
0.293E+00 -.462E+01 0.360E+02 0.142E-12 0.171E-12 0.711E-13 -.842E-01 0.451E+01 -.361E+02 -.212E+00 0.114E+00 0.123E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.80998 7.96608 7.71588 0.095512 -0.096545 0.179648
8.76775 10.86483 5.92540 -0.436036 -0.229729 0.079227
5.93508 7.23793 8.03439 -0.093797 -0.096047 0.095494
8.70314 6.19348 6.94491 -0.037013 0.161740 -0.069091
9.95821 11.56999 6.27686 0.014038 0.204489 -0.075380
8.40507 10.87562 4.53110 0.246853 -0.146404 -0.003101
8.94689 8.44433 9.65032 -0.095343 0.042216 -0.071185
10.40005 8.88023 9.46759 0.000133 -0.002809 -0.030717
8.82850 7.32548 10.69985 0.100837 0.087004 -0.067979
5.63380 5.90434 8.49537 0.019509 -0.026385 0.008649
4.94887 8.21785 8.46069 -0.095158 -0.012412 0.078451
10.12880 5.87302 7.00169 -0.086965 0.107645 0.008833
8.09875 5.59957 5.75939 -0.039147 0.056714 -0.013930
10.04656 11.60787 7.37257 0.119538 0.058089 -0.013468
10.82380 11.01757 5.86916 0.201568 0.203526 0.062744
9.98946 12.61231 5.88041 0.133307 0.019895 0.074287
8.38912 11.88869 4.08107 0.033919 0.130847 -0.098369
7.39917 10.44855 4.41206 -0.004664 -0.040783 -0.068589
9.10671 10.24854 3.94629 -0.054525 0.126491 -0.103912
6.35203 9.61863 6.05877 0.227002 -0.469061 0.277246
7.92149 10.92440 6.53386 0.914670 0.046914 -0.293912
11.05351 8.04213 9.17559 -0.073443 0.029333 -0.034522
10.51169 9.67125 8.71591 0.029832 0.049246 -0.044728
10.80215 9.26769 10.42401 -0.070398 -0.018547 -0.050972
9.25818 7.69289 11.65657 -0.067104 0.004026 -0.162843
9.40277 6.42113 10.44059 -0.058706 0.056440 -0.137437
7.79731 7.02251 10.91596 -0.130947 -0.004581 -0.092291
8.35288 9.30366 10.00192 -0.004840 0.046159 -0.056611
6.40582 5.18801 8.18090 0.024475 -0.001522 0.014779
5.53468 5.84939 9.59988 -0.018316 -0.088464 0.080093
4.66764 5.58206 8.06591 -0.078451 -0.143827 0.023846
3.95742 7.98334 8.03833 -0.184377 -0.123067 0.073776
5.24297 9.20230 8.08253 -0.160314 -0.029628 0.115718
4.86130 8.27963 9.56529 -0.159096 -0.125758 0.086079
10.59441 6.20898 7.93888 -0.081573 0.115481 0.000381
10.25795 4.76959 6.96512 -0.141237 0.102744 0.028291
10.72170 6.27248 6.15280 -0.031913 0.080278 0.003367
8.54810 5.96054 4.81180 -0.035067 0.011736 -0.050380
7.01904 5.80319 5.74264 -0.050907 0.025897 -0.061586
8.23243 4.49768 5.77133 0.006450 0.073421 0.080788
6.77390 9.65580 6.94106 0.121693 -0.184762 0.229303
-----------------------------------------------------------------------------------
total drift: -0.003867 0.013336 -0.023274
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -213.7667044487 eV
energy without entropy= -213.7903405778 energy(sigma->0) = -213.77458316
d Force = 0.1182792E+00[ 0.102E+00, 0.135E+00] d Energy = 0.1185878E+00-0.309E-03
d Force =-0.2262568E+02[-0.229E+02,-0.224E+02] d Ewald =-0.2262079E+02-0.489E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.121E+00 g(Stress)= 0.000E+00
retain information from N= 13 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 8.7784
eigenvalue spectrum of G is 51.9851 30.2488 10.4311 10.4311 3.8630 1.3868 1.3868 0.7789 0.7789 0.8190
0.8190 0.5951 0.5951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.6770199E-01 (-0.1726954E+01)
number of electron 98.0000012 magnetization
augmentation part 10.2572574 magnetization
free energy = -0.213834396851E+03 energy without entropy= -0.213859428650E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 2) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.4559307E-01 (-0.5735847E-01)
number of electron 98.0000011 magnetization
augmentation part 10.2546113 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5728
0.5728
free energy = -0.213879989924E+03 energy without entropy= -0.213905771227E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 3) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.7810302E-02 (-0.1298292E-01)
number of electron 98.0000011 magnetization
augmentation part 10.2528102 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6359
0.9304 0.3415
free energy = -0.213872179621E+03 energy without entropy= -0.213897698205E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 4) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.2045670E-02 (-0.1760707E-02)
number of electron 98.0000011 magnetization
augmentation part 10.2513109 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0577
1.8697 0.9892 0.3141
free energy = -0.213870133951E+03 energy without entropy= -0.213893765368E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 5) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.7706578E-03 (-0.5721458E-03)
number of electron 98.0000011 magnetization
augmentation part 10.2511436 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1290
2.1729 1.0159 1.0159 0.3113
free energy = -0.213870904609E+03 energy without entropy= -0.213894754019E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 6) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.2095974E-03 (-0.1285376E-03)
number of electron 98.0000011 magnetization
augmentation part 10.2517371 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0951
2.2629 0.3109 1.0634 1.0634 0.7747
free energy = -0.213871114206E+03 energy without entropy= -0.213894824599E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 7) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.2867382E-04 (-0.9766894E-05)
number of electron 98.0000011 magnetization
augmentation part 10.2515662 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2351
2.4534 0.3109 1.4467 1.4467 0.8765 0.8765
free energy = -0.213871142880E+03 energy without entropy= -0.213894890580E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 8) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.4003460E-04 (-0.3535562E-05)
number of electron 98.0000011 magnetization
augmentation part 10.2515155 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2408
2.5120 1.8741 0.3108 1.0748 1.0748 1.0376 0.8010
free energy = -0.213871182915E+03 energy without entropy= -0.213894907200E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 9) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.2971029E-04 (-0.1497587E-05)
number of electron 98.0000011 magnetization
augmentation part 10.2515601 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2605
2.4759 2.0372 0.3108 1.2726 1.2726 0.8165 0.9491 0.9491
free energy = -0.213871212625E+03 energy without entropy= -0.213894951458E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 10) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.4012906E-04 (-0.5139218E-06)
number of electron 98.0000011 magnetization
augmentation part 10.2515594 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3484
2.6541 2.3586 0.3108 1.4731 1.4731 1.0580 1.0580 0.8330 0.9168
free energy = -0.213871252754E+03 energy without entropy= -0.213894984103E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 11) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.4231822E-04 (-0.6117614E-06)
number of electron 98.0000011 magnetization
augmentation part 10.2515266 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3765
2.9643 2.3658 0.3108 1.5532 1.5532 1.2197 1.0101 1.0101 0.8159 0.9616
free energy = -0.213871295072E+03 energy without entropy= -0.213895036469E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 12) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.3142218E-04 (-0.5756963E-06)
number of electron 98.0000011 magnetization
augmentation part 10.2515242 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5217
4.2938 2.5479 1.8756 0.3108 1.4668 1.4668 1.0677 1.0677 0.9831 0.8293
0.8293
free energy = -0.213871326495E+03 energy without entropy= -0.213895055630E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 13) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.1614719E-04 (-0.2944122E-06)
number of electron 98.0000011 magnetization
augmentation part 10.2515297 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5812
5.2635 2.5434 1.8803 1.5970 1.5970 0.3108 1.0493 1.0493 1.0692 0.9144
0.9144 0.7854
free energy = -0.213871342642E+03 energy without entropy= -0.213895079281E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 14) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) :-0.6175583E-05 (-0.6737471E-07)
number of electron 98.0000011 magnetization
augmentation part 10.2515297 magnetization
free energy = -0.213871348817E+03 energy without entropy= -0.213895083823E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.6089 2 -71.9283 3 -71.9434 4 -72.5725 5 -58.1833
6 -58.2372 7 -58.6545 8 -58.1100 9 -58.1486 10 -58.1024
11 -57.7920 12 -58.5876 13 -58.4699 14 -41.2147 15 -40.9201
16 -40.7370 17 -40.8031 18 -41.2646 19 -40.9747 20 -43.4898
21 -41.6987 22 -41.3731 23 -41.3671 24 -41.3266 25 -41.3720
26 -41.3466 27 -41.3607 28 -41.5312 29 -40.9849 30 -40.7248
31 -40.7856 32 -40.6547 33 -40.5902 34 -40.5903 35 -41.4679
36 -41.2901 37 -41.1366 38 -41.0815 39 -41.3086 40 -41.1984
41 -78.9664
E-fermi : -3.7225 XC(G=0): -1.3198 alpha+bet : -0.6947
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2622 2.00000
2 -25.1552 2.00000
3 -25.1068 2.00000
4 -25.0014 2.00000
5 -24.9660 2.00000
6 -22.7866 2.00000
7 -21.4783 2.00000
8 -21.4512 2.00000
9 -20.9396 2.00000
10 -19.0487 2.00000
11 -16.7936 2.00000
12 -16.6688 2.00000
13 -16.5413 2.00000
14 -16.3605 2.00000
15 -14.5533 2.00000
16 -14.4982 2.00000
17 -13.9703 2.00000
18 -13.7555 2.00000
19 -11.9671 2.00000
20 -11.3586 2.00000
21 -10.9733 2.00000
22 -10.5942 2.00000
23 -10.4766 2.00000
24 -10.3755 2.00000
25 -10.1549 2.00000
26 -10.1027 2.00000
27 -10.0124 2.00000
28 -9.9813 2.00000
29 -9.8712 2.00000
30 -9.7821 2.00000
31 -9.5066 2.00000
32 -8.9332 2.00000
33 -8.7888 2.00000
34 -8.7576 2.00000
35 -8.6856 2.00000
36 -8.4044 2.00000
37 -8.3094 2.00000
38 -8.2226 2.00000
39 -8.1710 2.00000
40 -7.9779 2.00000
41 -7.9111 2.00000
42 -7.8660 2.00000
43 -7.1218 2.00000
44 -6.4056 2.00000
45 -6.1583 2.00000
46 -5.5082 2.00000
47 -4.5339 2.00000
48 -3.9096 2.03420
49 -3.8771 1.96580
50 -1.9264 -0.00000
51 -0.3814 -0.00000
52 -0.0113 -0.00000
53 0.0552 -0.00000
54 0.1897 -0.00000
55 0.3535 -0.00000
56 0.4031 -0.00000
57 0.6037 -0.00000
58 0.6576 -0.00000
59 0.6763 -0.00000
60 0.8113 -0.00000
61 0.8550 -0.00000
62 0.9545 -0.00000
63 1.0243 -0.00000
64 1.0918 -0.00000
65 1.1328 -0.00000
66 1.1670 -0.00000
67 1.2883 -0.00000
68 1.3082 -0.00000
69 1.3508 -0.00000
70 1.4064 -0.00000
71 1.4566 -0.00000
72 1.5219 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-24.711 0.020 0.010 0.012 0.015 7.393 -0.009 -0.005
0.020 -24.795 0.009 -0.008 -0.009 -0.009 7.433 -0.004
0.010 0.009 -24.787 0.014 -0.030 -0.005 -0.004 7.430
0.012 -0.008 0.014 -24.731 0.019 -0.005 0.004 -0.007
0.015 -0.009 -0.030 0.019 -24.718 -0.007 0.004 0.014
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.14920 12.14920 12.14920
Ewald 2537.29334 2675.44762 1606.26695 426.38528 -490.39577 3.05522
Hartree 3763.71044 4057.53930 3060.95270 396.20919 -475.39377 -49.72615
E(xc) -383.31462 -384.10918 -384.14222 0.09771 0.00742 0.06677
Local -7351.75333 -7803.03227 -5721.95860 -828.01955 974.50744 54.96785
n-local -108.16667 -114.71226 -116.83052 -0.51818 2.21279 2.73137
augment 191.69615 193.26427 191.36434 -0.06426 -0.74979 -0.91847
Kinetic 1334.83764 1358.28232 1346.60384 10.92413 -10.78259 -13.29132
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5478561 -5.1710085 -5.5943113 5.0143108 -0.5942748 -3.1147260
in kB -1.6842354 -2.4547770 -2.6557270 2.3803896 -0.2821137 -1.4786202
external PRESSURE = -2.2649132 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.124E+03 -.573E+02 0.800E+01 0.125E+03 0.551E+02 -.198E+01 -.290E+00 0.207E+01 -.580E+01 0.201E-02 0.787E-03 -.580E-03
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-.724E+02 -.669E+00 0.582E+02 0.753E+02 0.263E+01 -.623E+02 -.290E+01 -.188E+01 0.407E+01 -.709E-04 0.192E-04 0.656E-04
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0.220E+03 -.304E+03 0.872E+02 -.213E+03 0.320E+03 -.585E+02 -.639E+01 -.161E+02 -.286E+02 0.924E-03 -.285E-04 0.676E-04
-----------------------------------------------------------------------------------------------
0.151E+01 -.425E+01 0.349E+02 -.199E-12 0.568E-13 -.178E-12 -.152E+01 0.427E+01 -.349E+02 0.479E-02 -.513E-03 -.876E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.80898 7.96183 7.72572 0.108975 -0.211678 0.217531
8.78201 10.85338 5.91762 -0.115392 -0.126965 0.028480
5.92749 7.23380 8.03952 -0.092611 -0.025995 0.101223
8.69923 6.20661 6.93991 -0.029599 0.126569 -0.080232
9.96795 11.57707 6.27718 -0.101979 0.043470 -0.235241
8.41119 10.87301 4.52138 0.040595 0.078884 0.164462
8.94168 8.44769 9.64278 -0.035043 0.054460 -0.048929
10.39717 8.88191 9.46389 -0.007062 0.018890 -0.062618
8.82733 7.32966 10.69204 -0.086101 -0.007868 -0.082068
5.63197 5.89981 8.49829 -0.070253 -0.051288 0.047292
4.93830 8.21367 8.46703 -0.122653 -0.144808 0.068829
10.12247 5.88182 7.00130 -0.050998 0.120860 0.037453
8.09631 5.60493 5.75806 -0.055259 0.068283 -0.014973
10.04790 11.60916 7.37189 0.122361 0.070520 0.034632
10.83645 11.02954 5.87295 0.236173 0.211525 0.059533
9.99160 12.61825 5.88208 0.121046 0.048244 0.068760
8.39030 11.89391 4.07739 0.034970 -0.004820 -0.053154
7.40032 10.44627 4.40867 0.102851 -0.002088 -0.064027
9.10693 10.25209 3.93635 0.055616 0.026072 -0.208926
6.37090 9.58499 6.08113 0.210155 -0.446967 0.225881
7.95349 10.94078 6.53061 0.622760 0.032965 -0.229356
11.04912 8.04285 9.17267 -0.066193 0.020468 -0.038610
10.51483 9.67439 8.71347 0.017191 0.029860 -0.031712
10.79739 9.26651 10.42143 -0.066511 -0.011692 -0.034877
9.25480 7.69520 11.64621 -0.024909 0.028066 -0.074398
9.39924 6.42484 10.42994 -0.046063 0.055082 -0.133986
7.79253 7.02338 10.90812 -0.010122 0.032705 -0.109197
8.35237 9.30822 9.99955 -0.016186 0.043227 -0.064470
6.40803 5.18872 8.18177 0.017560 -0.008507 0.017400
5.53359 5.84234 9.60472 -0.017039 -0.094378 0.027746
4.66473 5.57298 8.06822 -0.014265 -0.129919 0.055472
3.94465 7.97503 8.04473 -0.102237 -0.098643 0.095704
5.22970 9.19870 8.09284 -0.136574 0.011362 0.090964
4.84899 8.27082 9.57246 -0.151414 -0.115865 0.063304
10.58886 6.21752 7.93941 -0.097556 0.105858 -0.024601
10.24554 4.77836 6.96692 -0.119622 0.081866 0.028771
10.71954 6.27776 6.15314 -0.038907 0.077944 0.008761
8.54568 5.96077 4.80814 -0.038651 0.012032 -0.041236
7.01558 5.80499 5.73846 -0.038006 0.026126 -0.058091
8.23374 4.50388 5.77864 -0.000488 0.064889 0.068520
6.80018 9.62610 6.95801 0.061443 -0.008747 0.179984
-----------------------------------------------------------------------------------
total drift: -0.005760 0.021460 -0.027696
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -213.8713488174 eV
energy without entropy= -213.8950838230 energy(sigma->0) = -213.87926049
d Force = 0.1041714E+00[ 0.916E-01, 0.117E+00] d Energy = 0.1046444E+00-0.473E-03
d Force =-0.1814599E+02[-0.183E+02,-0.180E+02] d Ewald =-0.1814461E+02-0.139E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.785E-01 g(Stress)= 0.000E+00
retain information from N= 14 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 9.1471
eigenvalue spectrum of G is 54.3353 25.2764 16.4556 16.4556 6.8278 1.7740 1.7740 1.4441 0.5176 0.5176
0.6921 0.6921 0.6486 0.6486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 1) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.8875240E-02 (-0.1200373E+01)
number of electron 98.0000031 magnetization
augmentation part 10.2434610 magnetization
free energy = -0.213862467402E+03 energy without entropy= -0.213887138948E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 2) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.4234782E-01 (-0.4976402E-01)
number of electron 98.0000031 magnetization
augmentation part 10.2512422 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5052
0.5052
free energy = -0.213904815225E+03 energy without entropy= -0.213930511572E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 3) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.5235335E-02 (-0.1038919E-01)
number of electron 98.0000031 magnetization
augmentation part 10.2495398 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5202
0.7262 0.3143
free energy = -0.213899579890E+03 energy without entropy= -0.213924680555E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 4) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1018457E-02 (-0.1024080E-02)
number of electron 98.0000031 magnetization
augmentation part 10.2492274 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0611
1.6547 1.2452 0.2835
free energy = -0.213898561433E+03 energy without entropy= -0.213922070243E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 5) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.3524921E-03 (-0.2517041E-03)
number of electron 98.0000031 magnetization
augmentation part 10.2485984 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1141
2.1403 1.1547 0.8779 0.2835
free energy = -0.213898208941E+03 energy without entropy= -0.213921788869E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 6) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.1118772E-04 (-0.6819671E-04)
number of electron 98.0000031 magnetization
augmentation part 10.2482330 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0616
2.2136 0.2834 0.9925 0.9925 0.8259
free energy = -0.213898197753E+03 energy without entropy= -0.213921776562E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 7) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.9132441E-05 (-0.8066687E-05)
number of electron 98.0000031 magnetization
augmentation part 10.2482330 magnetization
free energy = -0.213898206885E+03 energy without entropy= -0.213921781422E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.6466 2 -71.9084 3 -71.9510 4 -72.6490 5 -58.1791
6 -58.2028 7 -58.7006 8 -58.1408 9 -58.1888 10 -58.1122
11 -57.7688 12 -58.6348 13 -58.5118 14 -41.1590 15 -40.8450
16 -40.7455 17 -40.7830 18 -41.2494 19 -40.9135 20 -43.3945
21 -41.6613 22 -41.4126 23 -41.4235 24 -41.3649 25 -41.4118
26 -41.3756 27 -41.4410 28 -41.5642 29 -40.9803 30 -40.7272
31 -40.8010 32 -40.6419 33 -40.4691 34 -40.5598 35 -41.5397
36 -41.3257 37 -41.1809 38 -41.1154 39 -41.3480 40 -41.2363
41 -78.8153
E-fermi : -3.7185 XC(G=0): -1.3241 alpha+bet : -0.6947
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2478 2.00000
2 -25.1761 2.00000
3 -25.1472 2.00000
4 -25.0343 2.00000
5 -25.0051 2.00000
6 -22.6790 2.00000
7 -21.5375 2.00000
8 -21.4801 2.00000
9 -20.9718 2.00000
10 -19.1069 2.00000
11 -16.8542 2.00000
12 -16.6539 2.00000
13 -16.5928 2.00000
14 -16.3502 2.00000
15 -14.6060 2.00000
16 -14.4662 2.00000
17 -13.9858 2.00000
18 -13.7661 2.00000
19 -11.9506 2.00000
20 -11.3442 2.00000
21 -10.9490 2.00000
22 -10.6195 2.00000
23 -10.5194 2.00000
24 -10.4089 2.00000
25 -10.2037 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 12.14920 12.14920 12.14920
Ewald 2537.50862 2655.15390 1617.44781 433.76596 -459.21127 5.76175
Hartree 3764.23550 4043.32923 3064.86527 398.30167 -458.32233 -48.50939
E(xc) -383.34639 -384.14562 -384.15236 0.12084 0.05699 0.06317
Local -7352.77064 -7768.79884 -5736.57826 -836.67002 927.29463 51.31343
n-local -108.29656 -114.88969 -116.67488 -0.38435 2.92999 2.64194
augment 191.66088 193.21671 191.21386 -0.12240 -0.92373 -0.92122
Kinetic 1335.33055 1358.26147 1346.94745 10.07774 -12.12349 -13.25895
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5288371 -5.7236574 -4.7819039 5.0894325 -0.2992136 -2.9092730
in kB -1.6752068 -2.7171301 -2.2700616 2.4160514 -0.1420424 -1.3810878
external PRESSURE = -2.2207995 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.114E+03 -.640E+02 0.694E+01 0.114E+03 0.625E+02 -.122E+01 -.490E+00 0.183E+01 -.581E+01 0.799E-01 -.787E-01 0.548E-01
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-.422E+02 0.860E+02 0.452E+01 0.427E+02 -.912E+02 -.463E+01 -.639E+00 0.531E+01 0.141E+00 -.226E-03 0.915E-03 0.116E-02
-.726E+02 -.781E+00 0.585E+02 0.754E+02 0.275E+01 -.625E+02 -.290E+01 -.190E+01 0.408E+01 -.419E-03 -.162E-02 0.247E-02
-.216E+02 0.731E+01 0.912E+02 0.237E+02 -.560E+01 -.958E+02 -.215E+01 -.170E+01 0.459E+01 0.155E-02 -.303E-02 0.209E-02
0.690E+02 0.279E+02 0.489E+02 -.746E+02 -.269E+02 -.490E+02 0.555E+01 -.965E+00 0.127E+00 0.348E-02 -.338E-02 0.684E-03
-.144E+01 0.913E+02 0.291E+02 0.205E+01 -.965E+02 -.289E+02 -.624E+00 0.533E+01 -.768E-01 0.168E-02 0.515E-03 0.991E-03
0.215E+03 -.297E+03 0.799E+02 -.209E+03 0.313E+03 -.502E+02 -.637E+01 -.166E+02 -.292E+02 0.309E-02 0.272E-03 0.279E-02
-----------------------------------------------------------------------------------------------
0.113E+01 -.363E+01 0.345E+02 0.540E-12 0.227E-12 0.128E-12 -.140E+01 0.390E+01 -.347E+02 0.261E+00 -.257E+00 0.127E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.82638 7.93592 7.74932 -0.448247 0.268361 -0.037246
8.78793 10.84799 5.90976 -0.026450 0.003240 0.239840
5.92308 7.23113 8.04540 0.124995 -0.013374 -0.018554
8.69994 6.20827 6.93596 -0.023315 0.080433 -0.073295
9.96512 11.58254 6.27400 0.214734 -0.122842 -0.143290
8.41140 10.87588 4.52224 0.189804 -0.005178 -0.079641
8.94260 8.44694 9.64337 -0.036780 0.124173 -0.017637
10.39699 8.88410 9.46058 -0.046836 -0.088020 0.030256
8.82370 7.33065 10.69187 0.121901 -0.023350 -0.121712
5.62768 5.89798 8.49976 0.030374 -0.174029 0.071877
4.93575 8.20759 8.46843 -0.102627 0.195479 0.065126
10.12139 5.88462 7.00199 -0.057781 0.060781 -0.023081
8.09360 5.60660 5.75658 -0.018823 0.060976 -0.025806
10.05633 11.61208 7.37347 0.037905 0.066727 -0.131117
10.84355 11.03763 5.87237 0.115349 0.276459 0.094772
9.99865 12.62256 5.88012 0.041467 0.079167 0.054375
8.39293 11.89574 4.07656 0.009954 0.017630 -0.042474
7.40466 10.44574 4.41180 0.025573 -0.013782 -0.078326
9.10924 10.25560 3.93403 0.000739 0.063925 -0.206844
6.38020 9.56499 6.08437 0.084318 -0.427597 0.001604
7.96252 10.94022 6.52212 0.494090 -0.013558 -0.149670
11.04618 8.04331 9.17027 -0.037939 0.019041 -0.040599
10.51435 9.67464 8.71242 0.014724 0.093163 -0.092252
10.79330 9.26581 10.41946 -0.032138 0.008773 -0.017061
9.25368 7.69551 11.64433 -0.030300 0.013035 -0.047786
9.39761 6.42678 10.42305 -0.077441 0.085956 -0.086839
7.79201 7.02547 10.90287 -0.125726 0.000971 -0.070969
8.35051 9.30963 9.99422 0.000280 0.008782 -0.077803
6.40835 5.18764 8.18293 -0.047770 0.032442 0.036073
5.53249 5.83823 9.60595 -0.032756 -0.103749 0.050773
4.66270 5.56496 8.07179 -0.038846 -0.113767 0.031307
3.94157 7.97023 8.04924 -0.118979 -0.117611 0.054910
5.22550 9.20288 8.09496 -0.169176 -0.239471 0.152251
4.84271 8.26514 9.57328 -0.144722 -0.109739 0.089967
10.58345 6.22343 7.93890 -0.064580 0.109378 0.023171
10.24255 4.78086 6.96876 -0.090157 0.090851 0.030570
10.71680 6.28231 6.15436 -0.019668 0.068544 0.001837
8.54313 5.96222 4.80661 -0.038302 0.008829 -0.032880
7.01373 5.80685 5.73574 -0.054360 0.033439 -0.042021
8.23256 4.50626 5.78016 -0.008413 0.056037 0.055870
6.79228 9.64657 6.96126 0.385929 -0.360524 0.572328
-----------------------------------------------------------------------------------
total drift: -0.010981 0.007963 -0.021785
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -213.8982068852 eV
energy without entropy= -213.9217814217 energy(sigma->0) = -213.90606506
d Force = 0.2812782E-01[ 0.615E-03, 0.556E-01] d Energy = 0.2685807E-01 0.127E-02
d Force = 0.8904559E+01[ 0.870E+01, 0.911E+01] d Ewald = 0.8897570E+01 0.699E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.108E+00 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 9.4161
eigenvalue spectrum of G is 58.5587 34.0868 15.3048 15.3048 7.5158 2.4952 2.4952 1.4108 0.8305 0.8305
0.1395 0.6763 0.6763 0.4583 0.4583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.6675653E-01 (-0.1074738E+02)
number of electron 98.0000006 magnetization
augmentation part 10.2628179 magnetization
free energy = -0.213831441226E+03 energy without entropy= -0.213857132398E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 2) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.3021236E+00 (-0.3387687E+00)
number of electron 98.0000004 magnetization
augmentation part 10.2716805 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7390
0.7390
free energy = -0.214133564819E+03 energy without entropy= -0.214159057786E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 3) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1473951E-01 (-0.3401119E-01)
number of electron 98.0000006 magnetization
augmentation part 10.2626306 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8353
0.8353 0.8353
free energy = -0.214118825310E+03 energy without entropy= -0.214141079354E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 4) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1029337E-01 (-0.6013460E-02)
number of electron 98.0000005 magnetization
augmentation part 10.2558870 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0594
1.7503 0.9025 0.5255
free energy = -0.214108531935E+03 energy without entropy= -0.214132009416E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 5) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1267615E-02 (-0.2831307E-02)
number of electron 98.0000006 magnetization
augmentation part 10.2549235 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1634
2.1661 1.0031 1.0031 0.4811
free energy = -0.214109799550E+03 energy without entropy= -0.214134313578E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 6) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1355778E-02 (-0.1886855E-02)
number of electron 98.0000005 magnetization
augmentation part 10.2571737 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0729
2.2509 0.9315 0.8780 0.8780 0.4260
free energy = -0.214111155328E+03 energy without entropy= -0.214134686706E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 7) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.5555492E-03 (-0.1358286E-02)
number of electron 98.0000006 magnetization
augmentation part 10.2565219 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1732
2.3599 1.3366 1.3366 0.7942 0.7942 0.4175
free energy = -0.214110599779E+03 energy without entropy= -0.214134816359E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 8) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1605433E-03 (-0.4664165E-03)
number of electron 98.0000005 magnetization
augmentation part 10.2567358 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1744
2.4553 1.6414 1.1824 0.9391 0.9391 0.6638 0.3997
free energy = -0.214110760322E+03 energy without entropy= -0.214134222642E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 9) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1762090E-03 (-0.1871183E-03)
number of electron 98.0000005 magnetization
augmentation part 10.2566703 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1996
2.4659 1.9745 1.1659 1.1659 0.8798 0.8798 0.6653 0.3997
free energy = -0.214110584113E+03 energy without entropy= -0.214134318949E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 10) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.8564264E-04 (-0.8625887E-05)
number of electron 98.0000005 magnetization
augmentation part 10.2567334 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1320
2.4391 2.0092 1.2370 1.2370 0.7837 0.7837 0.3994 0.6495 0.6495
free energy = -0.214110669756E+03 energy without entropy= -0.214134363731E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 11) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.1531599E-04 (-0.1873444E-05)
number of electron 98.0000005 magnetization
augmentation part 10.2567143 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2588
2.6130 2.3216 1.4319 1.4319 1.0045 1.0045 0.8544 0.8544 0.6717 0.3997
free energy = -0.214110685072E+03 energy without entropy= -0.214134336846E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 12) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.4283036E-04 (-0.1310784E-05)
number of electron 98.0000005 magnetization
augmentation part 10.2566325 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2596
2.7482 2.3323 1.5806 1.5806 0.3997 0.9320 0.9320 1.0262 0.6877 0.8182
0.8182
free energy = -0.214110727902E+03 energy without entropy= -0.214134396243E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 13) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.2478032E-04 (-0.2394589E-06)
number of electron 98.0000005 magnetization
augmentation part 10.2566425 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3503
3.4125 2.5239 1.8031 1.3247 1.3247 0.3997 1.0470 1.0470 0.6766 0.8647
0.8647 0.9150
free energy = -0.214110752683E+03 energy without entropy= -0.214134418092E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 14) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) :-0.3510233E-04 (-0.7978964E-06)
number of electron 98.0000005 magnetization
augmentation part 10.2566686 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3811
3.7611 2.5872 1.6326 1.6326 1.5661 0.3997 0.9749 0.9749 1.0322 1.0322
0.8458 0.8458 0.6697
free energy = -0.214110787785E+03 energy without entropy= -0.214134428989E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 15) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.1253449E-04 (-0.1455916E-06)
number of electron 98.0000005 magnetization
augmentation part 10.2566790 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4364
4.3416 2.5383 2.0690 1.6254 1.6254 1.1741 1.1741 1.0024 1.0024 0.3997
0.8821 0.8821 0.6872 0.7065
free energy = -0.214110800319E+03 energy without entropy= -0.214134442536E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 16) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.1199512E-04 (-0.1140236E-06)
number of electron 98.0000005 magnetization
augmentation part 10.2566665 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5378
5.8260 2.6813 2.2910 1.7221 1.7221 0.3997 1.0915 1.0915 1.0127 1.0127
0.9454 0.9454 0.6732 0.8262 0.8262
free energy = -0.214110812315E+03 energy without entropy= -0.214134459036E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 17) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.4341233E-05 (-0.7295798E-07)
number of electron 98.0000005 magnetization
augmentation part 10.2566665 magnetization
free energy = -0.214110816656E+03 energy without entropy= -0.214134469953E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.5682 2 -71.9055 3 -71.9650 4 -72.5810 5 -58.1434
6 -58.1848 7 -58.6323 8 -58.1215 9 -58.1692 10 -58.1327
11 -57.8677 12 -58.6045 13 -58.4925 14 -41.1331 15 -40.8237
16 -40.7086 17 -40.7792 18 -41.1696 19 -40.8788 20 -43.4636
21 -41.8122 22 -41.4127 23 -41.3526 24 -41.3480 25 -41.3808
26 -41.4165 27 -41.4065 28 -41.5601 29 -41.0373 30 -40.7765
31 -40.8337 32 -40.6995 33 -40.6627 34 -40.6220 35 -41.5234
36 -41.2930 37 -41.1445 38 -41.0870 39 -41.3395 40 -41.1943
41 -78.9247
E-fermi : -3.7563 XC(G=0): -1.3160 alpha+bet : -0.6947
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2615 2.00000
2 -25.1452 2.00000
3 -25.0861 2.00000
4 -24.9810 2.00000
5 -24.9394 2.00000
6 -22.7449 2.00000
7 -21.5330 2.00000
8 -21.5023 2.00000
9 -20.9484 2.00000
10 -19.1075 2.00000
11 -16.8360 2.00000
12 -16.6319 2.00000
13 -16.5675 2.00000
14 -16.4011 2.00000
15 -14.6094 2.00000
16 -14.4659 2.00000
17 -14.0007 2.00000
18 -13.7950 2.00000
19 -11.9921 2.00000
20 -11.3081 2.00000
21 -10.9852 2.00000
22 -10.6368 2.00000
23 -10.5196 2.00000
24 -10.4054 2.00000
25 -10.1892 2.00000
26 -10.1122 2.00000
27 -9.9930 2.00000
28 -9.9769 2.00000
29 -9.8922 2.00000
30 -9.8298 2.00000
31 -9.5225 2.00000
32 -8.9843 2.00000
33 -8.8058 2.00000
34 -8.7785 2.00000
35 -8.6196 2.00000
36 -8.4334 2.00000
37 -8.3594 2.00000
38 -8.1650 2.00000
39 -8.0751 2.00000
40 -8.0049 2.00000
41 -7.9120 2.00000
42 -7.8772 2.00000
43 -7.1610 2.00000
44 -6.4433 2.00000
45 -6.2317 2.00000
46 -5.5388 2.00000
47 -4.5239 2.00000
48 -3.9417 2.03156
49 -3.9119 1.96844
50 -1.5718 -0.00000
51 -0.3727 -0.00000
52 -0.0186 -0.00000
53 0.0741 -0.00000
54 0.1870 -0.00000
55 0.3602 -0.00000
56 0.3961 -0.00000
57 0.6207 -0.00000
58 0.6591 -0.00000
59 0.6994 -0.00000
60 0.8215 -0.00000
61 0.8333 -0.00000
62 0.9469 -0.00000
63 1.0417 -0.00000
64 1.0919 -0.00000
65 1.1434 -0.00000
66 1.1672 -0.00000
67 1.2792 -0.00000
68 1.3119 -0.00000
69 1.3599 -0.00000
70 1.4571 -0.00000
71 1.4643 -0.00000
72 1.5671 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-24.678 0.022 0.015 0.020 0.016 7.376 -0.011 -0.007
0.022 -24.755 0.014 -0.013 -0.016 -0.011 7.413 -0.006
0.015 0.014 -24.752 0.015 -0.026 -0.007 -0.006 7.412
0.020 -0.013 0.015 -24.700 0.021 -0.009 0.006 -0.007
0.016 -0.016 -0.026 0.021 -24.683 -0.007 0.007 0.012
7.376 -0.011 -0.007 -0.009 -0.007 2.496 0.004 0.002
-0.011 7.413 -0.006 0.006 0.007 0.004 2.482 0.003
-0.007 -0.006 7.412 -0.007 0.012 0.002 0.003 2.485
-0.009 0.006 -0.007 7.387 -0.010 0.005 -0.001 0.003
-0.007 0.007 0.012 -0.010 7.378 0.001 -0.004 -0.006
-0.000 0.002 -0.000 0.002 0.002 0.004 -0.000 0.008
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0.004 0.000 -0.002 -0.010 0.003 -0.002 -0.002 -0.001
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0.006 0.001 -0.002 -0.015 0.004 -0.003 -0.004 -0.003
total augmentation occupancy for first ion, spin component: 1
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0.001 -0.001 -0.001 -0.000 2.002 0.008 -0.002 -0.002 -0.001 0.013 0.006 0.004 0.003 0.064 -0.084 -0.001
0.015 -0.001 -0.000 0.001 0.008 0.114 -0.000 0.013 0.006 0.069 -0.011 -0.007 -0.068 0.291 -0.196 0.026
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0.001 -0.001 0.004 0.013 -0.001 0.006 -0.009 0.021 0.088 -0.003 0.031 0.000 0.268 0.132 0.103 -0.077
0.008 -0.002 -0.002 -0.001 0.013 0.069 0.006 0.007 -0.003 0.093 0.032 -0.004 -0.051 0.193 -0.235 0.020
0.003 0.004 0.001 0.001 0.006 -0.011 0.037 -0.013 0.031 0.032 1.700 0.086 -0.132 0.181 -0.072 0.068
-0.003 0.004 -0.005 0.003 0.004 -0.007 0.001 -0.010 0.000 -0.004 0.086 0.011 -0.023 -0.017 -0.049 0.007
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0.094 -0.003 0.131 0.055 0.064 0.291 0.024 0.155 0.132 0.193 0.181 -0.017 0.330 2.915 0.250 -0.099
-0.086 0.094 0.092 0.106 -0.084 -0.196 0.253 0.263 0.103 -0.235 -0.072 -0.049 -0.303 0.250 3.946 0.161
0.014 0.015 -0.030 -0.057 -0.001 0.026 0.089 -0.030 -0.077 0.020 0.068 0.007 -1.179 -0.099 0.161 0.404
-0.058 0.001 -0.080 -0.031 -0.039 -0.084 -0.011 -0.047 -0.037 -0.061 -0.052 0.004 -0.100 -0.805 -0.081 0.031
0.052 -0.057 -0.056 -0.063 0.052 0.061 -0.076 -0.077 -0.022 0.076 0.072 0.018 0.159 -0.079 -1.220 -0.068
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.14920 12.14920 12.14920
Ewald 2550.79404 2661.05618 1645.32449 451.22858 -439.93862 7.75652
Hartree 3780.75106 4044.45722 3093.92715 421.26895 -444.16403 -53.94299
E(xc) -383.60818 -384.34302 -384.39858 0.08486 0.09536 0.11038
Local -7382.47716 -7775.84454 -5794.42753 -877.64485 895.17094 55.07848
n-local -108.18481 -114.35996 -116.49125 -1.01661 2.89884 3.13183
augment 191.81580 193.25069 191.38180 0.01193 -0.92474 -1.08520
Kinetic 1335.67184 1359.34136 1348.57344 10.29606 -13.98909 -13.49488
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0882005 -4.2928598 -3.9612626 4.2289080 -0.8513589 -2.4458629
in kB -1.4660281 -2.0379030 -1.8804874 2.0075439 -0.4041564 -1.1610981
external PRESSURE = -1.7948062 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.107E+03 -.431E+02 -.113E+02 0.107E+03 0.420E+02 0.170E+02 -.798E-01 0.119E+01 -.558E+01 -.474E-03 -.791E-03 0.522E-03
-.412E+02 -.907E+02 0.513E+02 0.447E+02 0.697E+02 -.453E+02 -.323E+01 0.211E+02 -.583E+01 0.782E-04 0.245E-03 0.553E-05
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0.451E+02 0.174E+03 0.220E+03 -.464E+02 -.175E+03 -.223E+03 0.127E+01 0.135E+01 0.271E+01 0.395E-04 0.266E-04 0.136E-03
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0.264E+02 -.749E+02 -.623E+02 -.294E+02 0.792E+02 0.640E+02 0.290E+01 -.431E+01 -.181E+01 0.163E-04 -.146E-05 -.130E-04
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0.325E+02 0.408E+02 -.807E+02 -.329E+02 -.413E+02 0.860E+02 0.445E+00 0.319E+00 -.525E+01 -.671E-05 0.239E-04 -.631E-04
0.802E+02 0.538E+02 0.164E+02 -.849E+02 -.556E+02 -.185E+02 0.466E+01 0.167E+01 0.210E+01 0.360E-04 0.396E-04 -.146E-05
0.957E+02 0.159E+01 0.160E+02 -.100E+03 -.281E+01 -.180E+02 0.481E+01 0.114E+01 0.203E+01 0.324E-04 -.210E-04 0.569E-05
0.500E+02 -.757E+02 -.120E+01 -.485E+02 0.810E+02 -.747E+00 -.155E+01 -.528E+01 0.198E+01 -.154E-04 -.500E-04 0.166E-04
0.484E+02 -.179E+02 -.821E+02 -.490E+02 0.181E+02 0.874E+02 0.482E+00 -.268E+00 -.522E+01 0.403E-05 -.196E-04 -.358E-04
-.713E+02 0.155E+02 -.440E+02 0.736E+02 -.138E+02 0.487E+02 -.240E+01 -.164E+01 -.472E+01 0.125E-05 0.401E-04 -.219E-05
-.419E+02 0.868E+02 0.418E+01 0.424E+02 -.921E+02 -.426E+01 -.546E+00 0.535E+01 0.110E+00 -.206E-04 0.256E-04 0.279E-05
-.732E+02 -.332E+00 0.585E+02 0.761E+02 0.227E+01 -.626E+02 -.294E+01 -.187E+01 0.407E+01 -.158E-04 0.332E-04 0.233E-04
-.215E+02 0.799E+01 0.915E+02 0.236E+02 -.634E+01 -.962E+02 -.215E+01 -.163E+01 0.462E+01 0.122E-04 0.752E-05 0.424E-04
0.692E+02 0.281E+02 0.493E+02 -.747E+02 -.271E+02 -.495E+02 0.554E+01 -.912E+00 0.165E+00 -.139E-04 0.407E-05 0.492E-04
-.187E+01 0.918E+02 0.282E+02 0.251E+01 -.971E+02 -.280E+02 -.677E+00 0.531E+01 -.201E+00 -.506E-05 -.105E-05 0.284E-04
0.212E+03 -.317E+03 0.881E+02 -.204E+03 0.337E+03 -.604E+02 -.735E+01 -.199E+02 -.275E+02 -.331E-03 -.389E-03 0.170E-03
-----------------------------------------------------------------------------------------------
0.375E+01 -.168E+01 0.315E+02 0.284E-12 -.227E-12 0.135E-12 -.374E+01 0.166E+01 -.315E+02 0.257E-03 0.185E-03 -.441E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.81463 7.91699 7.77985 -0.247162 0.074855 0.058120
8.82644 10.83040 5.89386 0.208115 0.091061 0.118176
5.90615 7.22236 8.05829 -0.094913 -0.073905 0.084965
8.69135 6.23862 6.92039 -0.053015 0.082014 -0.040650
9.98812 11.59071 6.26359 0.319117 -0.026411 -0.133739
8.42974 10.87935 4.51179 0.012804 -0.177637 -0.213100
8.93276 8.45835 9.62712 0.007571 -0.018329 0.026717
10.38945 8.88703 9.45102 -0.023390 0.097702 -0.088940
8.81716 7.33669 10.67032 -0.066403 0.113500 0.040447
5.62009 5.88210 8.51071 -0.032767 0.014713 0.016555
4.90789 8.19578 8.48475 -0.098794 -0.232399 0.135188
10.10650 5.90762 7.00116 -0.036341 0.052682 0.016804
8.08598 5.62175 5.75199 -0.027866 0.001589 -0.012837
10.06076 11.61692 7.36308 0.062960 0.065349 -0.066828
10.89124 11.07485 5.88045 0.048454 0.230650 0.045005
10.00507 12.63838 5.88542 0.015008 0.028405 0.016996
8.39595 11.89876 4.07238 0.027577 0.101256 -0.030037
7.41909 10.44391 4.40693 0.138416 0.044027 -0.024178
9.11186 10.26432 3.89761 0.010328 0.098616 -0.117536
6.43259 9.47206 6.14117 0.092030 -0.315997 0.093279
8.02340 10.97346 6.50947 0.163225 -0.081227 -0.038989
11.03434 8.04507 9.16115 -0.005530 -0.018472 -0.047487
10.52099 9.68396 8.70398 -0.026259 -0.030595 0.014236
10.77999 9.26342 10.41331 -0.005577 0.015963 -0.000408
9.24629 7.70215 11.62212 -0.023981 -0.038722 -0.012629
9.38710 6.43849 10.39377 0.005227 -0.030503 -0.102412
7.78124 7.02966 10.88029 -0.002393 0.032525 -0.079182
8.34773 9.32116 9.98476 -0.033935 0.038337 -0.064799
6.40997 5.19038 8.18739 0.010145 -0.068951 0.017940
5.52841 5.81660 9.61531 -0.036909 -0.103706 0.083687
4.65913 5.53915 8.08169 -0.031154 -0.106957 0.030883
3.91235 7.94745 8.06867 -0.026121 -0.083904 0.035310
5.18739 9.18882 8.12517 -0.066677 0.033279 0.027217
4.80781 8.24056 9.59064 -0.105163 -0.077655 0.055442
10.56618 6.24817 7.93989 -0.080694 0.092324 -0.006689
10.21118 4.80416 6.97451 -0.004448 0.025994 0.028465
10.70986 6.29789 6.15607 -0.002665 0.064951 -0.008579
8.53544 5.96353 4.79725 -0.036282 0.020254 -0.046336
7.00392 5.81289 5.72448 -0.028223 0.040614 -0.027498
8.23458 4.52317 5.79864 -0.040790 0.042710 -0.002239
6.86897 9.58649 7.00419 0.116477 -0.018003 0.219664
-----------------------------------------------------------------------------------
total drift: 0.000512 -0.016365 0.000335
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -214.1108166557 eV
energy without entropy= -214.1344699532 energy(sigma->0) = -214.11870109
d Force = 0.2091621E+00[ 0.156E+00, 0.262E+00] d Energy = 0.2126098E+00-0.345E-02
d Force =-0.4707368E+02[-0.472E+02,-0.469E+02] d Ewald =-0.4706445E+02-0.923E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.469E-01 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 7.7623
eigenvalue spectrum of G is 58.1239 17.2294 17.2294 7.3464 3.7760 3.7760 2.1739 1.2605 1.2605 1.5718
0.1474 0.6355 0.6355 0.6339 0.6339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1897974E-01 (-0.2041689E+01)
number of electron 97.9999976 magnetization
augmentation part 10.2639407 magnetization
free energy = -0.214129792050E+03 energy without entropy= -0.214153815599E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 2) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.4706200E-01 (-0.5394963E-01)
number of electron 97.9999976 magnetization
augmentation part 10.2628666 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8007
0.8007
free energy = -0.214176854052E+03 energy without entropy= -0.214200428361E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 3) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1202646E-03 (-0.6632163E-02)
number of electron 97.9999977 magnetization
augmentation part 10.2602376 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6998
0.9096 0.4900
free energy = -0.214176733787E+03 energy without entropy= -0.214202502071E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 4) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.3835723E-02 (-0.1569095E-02)
number of electron 97.9999976 magnetization
augmentation part 10.2596154 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0779
1.8914 0.9929 0.3494
free energy = -0.214172898064E+03 energy without entropy= -0.214196313658E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 5) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.6995726E-03 (-0.5644839E-03)
number of electron 97.9999976 magnetization
augmentation part 10.2592554 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1350
2.1937 0.9988 0.9988 0.3489
free energy = -0.214173597637E+03 energy without entropy= -0.214197268301E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 6) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.2384773E-03 (-0.1173575E-03)
number of electron 97.9999976 magnetization
augmentation part 10.2598511 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1074
2.2534 0.3486 1.0880 1.0880 0.7588
free energy = -0.214173836114E+03 energy without entropy= -0.214197506911E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 7) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.2059689E-05 (-0.5685298E-05)
number of electron 97.9999976 magnetization
augmentation part 10.2598511 magnetization
free energy = -0.214173838174E+03 energy without entropy= -0.214197504799E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.5325 2 -71.9084 3 -71.9800 4 -72.5428 5 -58.1310
6 -58.1877 7 -58.5985 8 -58.1095 9 -58.1567 10 -58.1417
11 -57.9091 12 -58.5877 13 -58.4786 14 -41.1081 15 -40.8652
16 -40.7415 17 -40.7406 18 -41.1801 19 -40.9015 20 -43.5269
21 -41.8544 22 -41.3896 23 -41.3698 24 -41.3237 25 -41.3832
26 -41.3727 27 -41.4110 28 -41.5418 29 -41.0193 30 -40.7637
31 -40.8305 32 -40.7350 33 -40.6455 34 -40.6591 35 -41.5272
36 -41.2625 37 -41.1094 38 -41.0580 39 -41.3322 40 -41.1826
41 -79.0042
E-fermi : -3.7726 XC(G=0): -1.3202 alpha+bet : -0.6947
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2964 2.00000
2 -25.1246 2.00000
3 -25.0575 2.00000
4 -24.9563 2.00000
5 -24.9093 2.00000
6 -22.7960 2.00000
7 -21.5217 2.00000
8 -21.4922 2.00000
9 -20.9860 2.00000
10 -19.1002 2.00000
11 -16.8190 2.00000
12 -16.6347 2.00000
13 -16.5587 2.00000
14 -16.4143 2.00000
15 -14.5998 2.00000
16 -14.4720 2.00000
17 -13.9958 2.00000
18 -13.7917 2.00000
19 -12.0098 2.00000
20 -11.2930 2.00000
21 -11.0082 2.00000
22 -10.6379 2.00000
23 -10.5137 2.00000
24 -10.4048 2.00000
25 -10.1778 2.00000
26 -10.1333 2.00000
27 -10.0084 2.00000
28 -9.9616 2.00000
29 -9.9092 2.00000
30 -9.8711 2.00000
31 -9.5057 2.00000
32 -8.9704 2.00000
33 -8.8049 2.00000
34 -8.7610 2.00000
35 -8.6456 2.00000
36 -8.4493 2.00000
37 -8.3517 2.00000
38 -8.1535 2.00000
39 -8.0701 2.00000
40 -7.9822 2.00000
41 -7.9020 2.00000
42 -7.8749 2.00000
43 -7.1900 2.00000
44 -6.4895 2.00000
45 -6.2174 2.00000
46 -5.6396 2.00000
47 -4.4878 2.00001
48 -3.9582 2.03192
49 -3.9281 1.96808
50 -1.4267 -0.00000
51 -0.3636 -0.00000
52 -0.0213 -0.00000
53 0.0822 -0.00000
54 0.1915 -0.00000
55 0.3569 -0.00000
56 0.3892 -0.00000
57 0.6260 -0.00000
58 0.6603 -0.00000
59 0.7106 -0.00000
60 0.8166 -0.00000
61 0.8248 -0.00000
62 0.9531 -0.00000
63 1.0431 -0.00000
64 1.0971 -0.00000
65 1.1307 -0.00000
66 1.1644 -0.00000
67 1.2788 -0.00000
68 1.3047 -0.00000
69 1.3573 -0.00000
70 1.4507 -0.00000
71 1.4712 -0.00000
72 1.5772 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-24.648 0.023 0.017 0.019 0.016 7.360 -0.011 -0.008
0.023 -24.723 0.013 -0.015 -0.014 -0.011 7.397 -0.006
0.017 0.013 -24.723 0.016 -0.023 -0.008 -0.006 7.397
0.019 -0.015 0.016 -24.673 0.023 -0.009 0.007 -0.007
0.016 -0.014 -0.023 0.023 -24.652 -0.007 0.007 0.011
7.360 -0.011 -0.008 -0.009 -0.007 2.504 0.005 0.003
-0.011 7.397 -0.006 0.007 0.007 0.005 2.491 0.002
-0.008 -0.006 7.397 -0.007 0.011 0.003 0.002 2.493
-0.009 0.007 -0.007 7.373 -0.011 0.004 -0.002 0.003
-0.007 0.007 0.011 -0.011 7.362 0.001 -0.004 -0.005
-0.000 0.002 -0.001 0.002 0.002 0.004 -0.001 0.008
0.002 -0.005 0.004 -0.005 -0.006 -0.007 0.002 -0.013
0.003 -0.010 -0.002 0.000 -0.003 -0.001 0.005 0.000
0.000 0.003 -0.011 0.004 0.000 -0.002 -0.003 0.002
0.003 0.000 -0.002 -0.009 0.003 -0.001 -0.002 -0.001
0.005 -0.016 -0.002 0.001 -0.005 -0.002 0.008 0.001
0.001 0.005 -0.016 0.006 0.001 -0.004 -0.005 0.002
0.004 0.001 -0.002 -0.014 0.004 -0.001 -0.004 -0.002
total augmentation occupancy for first ion, spin component: 1
2.002 -0.000 -0.000 0.000 0.001 0.017 -0.000 0.000 0.001 0.009 0.003 -0.003 -0.022 0.098 -0.078 0.016
-0.000 2.003 0.000 0.000 -0.001 0.000 0.014 0.002 -0.001 -0.001 0.004 0.003 -0.033 0.004 0.098 0.021
-0.000 0.000 2.003 0.001 -0.001 0.000 0.002 0.013 0.004 -0.002 0.001 -0.006 0.046 0.129 0.094 -0.027
0.000 0.000 0.001 2.003 -0.000 0.001 -0.001 0.004 0.015 -0.001 0.001 0.004 0.099 0.056 0.103 -0.060
0.001 -0.001 -0.001 -0.000 2.002 0.009 -0.001 -0.002 -0.001 0.014 0.006 0.003 -0.007 0.067 -0.080 0.005
0.017 0.000 0.000 0.001 0.009 0.119 0.001 0.015 0.005 0.071 -0.016 -0.008 -0.086 0.305 -0.183 0.032
-0.000 0.014 0.002 -0.001 -0.001 0.001 0.075 0.010 -0.011 0.009 0.034 0.000 -0.291 0.038 0.265 0.098
0.000 0.002 0.013 0.004 -0.002 0.015 0.010 0.057 0.021 0.008 -0.015 -0.010 0.113 0.155 0.270 -0.025
0.001 -0.001 0.004 0.015 -0.001 0.005 -0.011 0.021 0.091 -0.004 0.034 0.001 0.280 0.135 0.098 -0.082
0.009 -0.001 -0.002 -0.001 0.014 0.071 0.009 0.008 -0.004 0.097 0.028 -0.004 -0.075 0.206 -0.227 0.029
0.003 0.004 0.001 0.001 0.006 -0.016 0.034 -0.015 0.034 0.028 1.703 0.090 -0.095 0.162 -0.081 0.050
-0.003 0.003 -0.006 0.004 0.003 -0.008 0.000 -0.010 0.001 -0.004 0.090 0.011 -0.015 -0.022 -0.051 0.004
-0.022 -0.033 0.046 0.099 -0.007 -0.086 -0.291 0.113 0.280 -0.075 -0.095 -0.015 3.815 0.275 -0.368 -1.254
0.098 0.004 0.129 0.056 0.067 0.305 0.038 0.155 0.135 0.206 0.162 -0.022 0.275 3.015 0.287 -0.079
-0.078 0.098 0.094 0.103 -0.080 -0.183 0.265 0.270 0.098 -0.227 -0.081 -0.051 -0.368 0.287 4.019 0.186
0.016 0.021 -0.027 -0.060 0.005 0.032 0.098 -0.025 -0.082 0.029 0.050 0.004 -1.254 -0.079 0.186 0.433
-0.060 -0.003 -0.079 -0.032 -0.041 -0.089 -0.015 -0.048 -0.038 -0.065 -0.041 0.006 -0.079 -0.842 -0.094 0.023
0.047 -0.059 -0.057 -0.061 0.050 0.057 -0.080 -0.080 -0.020 0.073 0.075 0.019 0.185 -0.092 -1.249 -0.079
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.14920 12.14920 12.14920
Ewald 2556.90820 2663.59970 1653.71913 461.51413 -434.00354 6.65573
Hartree 3787.73378 4043.62657 3104.26447 433.20952 -439.09235 -57.72031
E(xc) -383.70362 -384.40577 -384.49529 0.07094 0.10819 0.12682
Local -7395.36922 -7777.53289 -5813.87017 -899.96743 884.68802 60.17335
n-local -108.13337 -113.98738 -116.32581 -1.30628 2.74216 3.33047
augment 191.87803 193.22901 191.44905 0.07677 -0.88590 -1.16503
Kinetic 1335.67196 1359.65146 1349.30014 10.21751 -14.73355 -13.47577
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8650447 -3.6700891 -3.8092859 3.8151632 -1.1769654 -2.0747345
in kB -1.3600918 -1.7422618 -1.8083412 1.8111313 -0.5587281 -0.9849163
external PRESSURE = -1.6368982 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.104E+03 -.331E+02 -.194E+02 0.104E+03 0.321E+02 0.250E+02 0.426E-01 0.851E+00 -.543E+01 -.560E-01 0.398E-01 -.855E-02
-.418E+02 -.881E+02 0.528E+02 0.455E+02 0.665E+02 -.470E+02 -.358E+01 0.216E+02 -.587E+01 0.941E-02 0.282E-02 0.970E-03
0.235E+03 0.919E+02 0.121E+02 -.229E+03 -.896E+02 -.270E+02 -.593E+01 -.233E+01 0.150E+02 -.129E-01 0.167E-02 0.407E-02
-.868E+02 0.187E+03 0.692E+02 0.784E+02 -.187E+03 -.555E+02 0.831E+01 -.832E-01 -.136E+02 -.161E-01 0.191E-01 -.172E-02
-.170E+03 -.165E+03 -.480E+01 0.172E+03 0.167E+03 0.500E+01 -.205E+01 -.183E+01 -.113E+00 0.378E-02 0.603E-02 -.229E-02
0.286E+02 -.743E+02 0.228E+03 -.288E+02 0.749E+02 -.230E+03 0.255E+00 -.552E+00 0.250E+01 -.211E-02 -.692E-03 -.934E-02
-.521E+02 -.848E+02 -.161E+03 0.523E+02 0.846E+02 0.160E+03 -.140E+00 0.235E+00 0.680E+00 -.149E-01 -.658E-03 -.721E-02
-.208E+03 -.861E+02 -.868E+02 0.208E+03 0.863E+02 0.867E+02 -.114E+00 -.225E+00 0.228E+00 -.933E-02 0.217E-02 -.393E-02
-.312E+02 0.915E+02 -.232E+03 0.312E+02 -.916E+02 0.232E+03 0.986E-01 0.983E-01 -.411E-01 -.119E-01 0.382E-02 -.772E-02
0.153E+03 0.236E+03 -.810E+02 -.154E+03 -.239E+03 0.820E+02 0.710E+00 0.262E+01 -.948E+00 -.675E-02 0.122E-01 0.138E-02
0.265E+03 -.967E+02 -.841E+02 -.267E+03 0.997E+02 0.847E+02 0.196E+01 -.289E+01 -.535E+00 -.833E-02 -.836E-02 0.431E-02
-.240E+03 0.134E+03 0.312E+02 0.243E+03 -.134E+03 -.315E+02 -.307E+01 0.686E+00 0.181E+00 -.106E-01 0.679E-02 0.351E-02
0.453E+02 0.174E+03 0.221E+03 -.466E+02 -.175E+03 -.224E+03 0.125E+01 0.140E+01 0.269E+01 -.929E-02 0.999E-02 0.669E-02
-.310E+02 -.388E+02 -.590E+02 0.315E+02 0.390E+02 0.643E+02 -.324E+00 -.134E+00 -.544E+01 -.441E-03 0.135E-02 -.419E-03
-.810E+02 0.214E+01 0.267E+02 0.856E+02 -.450E+01 -.285E+02 -.447E+01 0.253E+01 0.182E+01 -.678E-03 0.168E-02 -.247E-03
-.226E+02 -.814E+02 0.204E+02 0.226E+02 0.866E+02 -.222E+02 -.318E-01 -.499E+01 0.174E+01 0.302E-03 -.497E-03 0.400E-03
0.760E+01 -.691E+02 0.549E+02 -.776E+01 0.739E+02 -.570E+02 0.203E+00 -.479E+01 0.206E+01 -.691E-03 0.376E-03 -.947E-03
0.617E+02 0.285E+01 0.515E+02 -.665E+02 -.494E+01 -.521E+02 0.495E+01 0.211E+01 0.578E+00 -.274E-02 -.775E-03 -.785E-03
-.388E+02 0.214E+02 0.724E+02 0.422E+02 -.243E+02 -.756E+02 -.333E+01 0.305E+01 0.308E+01 -.684E-03 0.243E-03 -.899E-03
0.776E+02 -.166E+02 0.106E+03 -.812E+02 0.155E+02 -.113E+03 0.378E+01 0.897E+00 0.706E+01 -.292E-02 -.243E-02 0.759E-03
0.520E+02 -.600E+02 -.333E+02 -.576E+02 0.607E+02 0.377E+02 0.578E+01 -.745E+00 -.448E+01 -.509E-02 -.143E-03 0.414E-02
-.805E+02 0.331E+02 -.402E+01 0.838E+02 -.372E+02 0.256E+01 -.325E+01 0.414E+01 0.141E+01 -.918E-03 0.317E-03 -.132E-03
-.495E+02 -.589E+02 0.159E+02 0.503E+02 0.630E+02 -.197E+02 -.747E+00 -.403E+01 0.376E+01 -.166E-02 -.512E-03 0.723E-03
-.535E+02 -.359E+02 -.696E+02 0.554E+02 0.378E+02 0.742E+02 -.193E+01 -.181E+01 -.466E+01 -.641E-03 0.609E-03 -.874E-04
-.280E+02 -.746E+01 -.893E+02 0.301E+02 0.916E+01 0.940E+02 -.209E+01 -.173E+01 -.466E+01 -.154E-02 0.487E-03 -.528E-04
-.436E+02 0.715E+02 -.314E+02 0.463E+02 -.759E+02 0.301E+02 -.280E+01 0.447E+01 0.132E+01 -.184E-02 -.205E-03 -.848E-03
0.497E+02 0.316E+02 -.637E+02 -.549E+02 -.332E+02 0.647E+02 0.516E+01 0.160E+01 -.109E+01 -.253E-02 0.712E-03 -.187E-02
0.262E+02 -.753E+02 -.624E+02 -.292E+02 0.796E+02 0.642E+02 0.288E+01 -.431E+01 -.181E+01 -.280E-02 -.958E-03 -.194E-02
-.861E+01 0.873E+02 0.696E+00 0.126E+02 -.908E+02 -.230E+01 -.399E+01 0.350E+01 0.164E+01 -.249E-02 0.247E-02 0.106E-02
0.323E+02 0.412E+02 -.806E+02 -.327E+02 -.417E+02 0.859E+02 0.434E+00 0.351E+00 -.522E+01 -.125E-02 0.232E-02 -.211E-02
0.799E+02 0.542E+02 0.165E+02 -.846E+02 -.560E+02 -.185E+02 0.464E+01 0.170E+01 0.210E+01 0.528E-03 0.323E-02 0.103E-02
0.956E+02 0.149E+01 0.162E+02 -.101E+03 -.273E+01 -.183E+02 0.483E+01 0.113E+01 0.205E+01 0.145E-02 0.251E-03 0.115E-02
0.498E+02 -.758E+02 -.907E+00 -.485E+02 0.808E+02 -.897E+00 -.149E+01 -.517E+01 0.190E+01 -.610E-03 0.674E-03 -.279E-03
0.485E+02 -.179E+02 -.821E+02 -.491E+02 0.181E+02 0.874E+02 0.499E+00 -.284E+00 -.524E+01 -.900E-03 -.527E-03 -.224E-02
-.715E+02 0.156E+02 -.440E+02 0.738E+02 -.138E+02 0.488E+02 -.240E+01 -.166E+01 -.475E+01 -.161E-02 0.422E-03 0.692E-03
-.417E+02 0.869E+02 0.407E+01 0.422E+02 -.922E+02 -.414E+01 -.513E+00 0.534E+01 0.103E+00 -.922E-03 -.686E-03 0.833E-03
-.733E+02 -.109E+00 0.585E+02 0.762E+02 0.200E+01 -.625E+02 -.293E+01 -.185E+01 0.405E+01 -.887E-03 0.801E-03 0.789E-04
-.214E+02 0.824E+01 0.915E+02 0.235E+02 -.663E+01 -.962E+02 -.214E+01 -.161E+01 0.461E+01 -.219E-02 0.111E-02 0.138E-02
0.692E+02 0.281E+02 0.495E+02 -.748E+02 -.271E+02 -.498E+02 0.554E+01 -.898E+00 0.181E+00 -.133E-02 0.242E-02 0.179E-02
-.206E+01 0.920E+02 0.279E+02 0.272E+01 -.973E+02 -.277E+02 -.698E+00 0.532E+01 -.246E+00 -.186E-02 0.114E-02 0.666E-03
0.210E+03 -.327E+03 0.923E+02 -.202E+03 0.348E+03 -.656E+02 -.780E+01 -.214E+02 -.267E+02 0.338E-01 -.450E-01 0.536E-01
-----------------------------------------------------------------------------------------------
0.465E+01 -.375E+00 0.301E+02 -.284E-13 0.114E-12 0.711E-13 -.450E+01 0.310E+00 -.301E+02 -.148E+00 0.636E-01 0.356E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.80524 7.91199 7.79169 -0.040742 -0.145177 0.181967
8.84652 10.82717 5.88969 0.106980 0.014931 -0.079362
5.89590 7.21708 8.06525 -0.084109 -0.063649 0.080419
8.68639 6.25189 6.91388 -0.029432 0.076960 -0.022824
10.00278 11.59585 6.25595 0.219228 -0.027653 0.084069
8.43784 10.87693 4.50596 0.027706 0.033776 -0.148416
8.92884 8.46180 9.62186 0.007647 0.025372 0.013814
10.38648 8.89085 9.44478 -0.009977 -0.031216 0.040273
8.81258 7.34216 10.66387 0.033528 -0.038550 -0.023249
5.61631 5.87795 8.51479 -0.013736 -0.151195 0.053376
4.89508 8.18306 8.49447 -0.004491 0.088109 0.007090
10.10030 5.91776 7.00212 -0.061145 0.012280 -0.072856
8.08245 5.62717 5.75036 -0.018876 0.036772 -0.041711
10.06292 11.61949 7.35812 0.105581 0.073995 -0.108196
10.91154 11.09177 5.88317 0.120445 0.167064 -0.018731
10.00662 12.64277 5.88807 0.037549 0.133142 -0.051588
8.39738 11.90256 4.07032 0.038271 -0.013707 0.014197
7.42694 10.44410 4.40488 0.111806 0.016797 0.002771
9.11351 10.26897 3.88098 0.050510 0.063593 -0.102509
6.45458 9.43198 6.16608 0.078507 -0.248061 0.116646
8.04670 10.98517 6.50400 0.135109 -0.099002 -0.024051
11.02996 8.04531 9.15678 -0.023585 0.020983 -0.040846
10.52273 9.68616 8.70172 -0.029816 0.039019 -0.055834
10.77517 9.26296 10.41123 -0.010763 0.009980 -0.046313
9.24306 7.70355 11.61372 -0.004925 -0.029988 0.057110
9.38372 6.44158 10.38070 -0.055245 0.066405 -0.052430
7.77777 7.03205 10.87020 -0.027868 0.034260 -0.059522
8.34604 9.32625 9.98015 -0.034635 0.035688 -0.064223
6.41131 5.18925 8.18925 -0.040608 -0.030104 0.037513
5.52606 5.80624 9.62108 -0.034613 -0.090543 0.035360
4.65720 5.52752 8.08587 -0.020052 -0.096088 0.036808
3.90133 7.93745 8.07647 -0.062079 -0.105661 0.016644
5.17222 9.18595 8.13645 -0.114431 -0.175049 0.095564
4.79277 8.23012 9.59836 -0.098011 -0.091684 0.104231
10.55791 6.25904 7.93959 -0.063106 0.104920 0.035860
10.19971 4.81292 6.97713 0.017743 0.048768 0.032786
10.70756 6.30501 6.15619 -0.023996 0.047159 0.027857
8.53196 5.96449 4.79252 -0.047890 0.008620 -0.019572
6.99994 5.81600 5.71986 -0.026224 0.036768 -0.024121
8.23439 4.53035 5.80524 -0.047082 0.009039 -0.018090
6.90141 9.56291 7.02181 -0.063176 0.232926 0.000088
-----------------------------------------------------------------------------------
total drift: -0.000474 -0.001361 0.010355
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -214.1738381738 eV
energy without entropy= -214.1975047993 energy(sigma->0) = -214.18172705
d Force = 0.6275907E-01[ 0.475E-01, 0.781E-01] d Energy = 0.6302152E-01-0.262E-03
d Force =-0.1705308E+02[-0.171E+02,-0.170E+02] d Ewald =-0.1705227E+02-0.814E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.345E-01 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 7.6117
eigenvalue spectrum of G is 46.6150 16.9581 16.9581 13.9162 5.8720 5.8720 1.3560 1.3560 1.4896 0.5043
0.5043 0.8022 0.8022 0.5844 0.5844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 1) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1276216E-01 (-0.1253775E+01)
number of electron 98.0000025 magnetization
augmentation part 10.2498617 magnetization
free energy = -0.214161073952E+03 energy without entropy= -0.214184658968E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 2) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.3604312E-01 (-0.4027086E-01)
number of electron 98.0000024 magnetization
augmentation part 10.2565038 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8288
0.8288
free energy = -0.214197117069E+03 energy without entropy= -0.214220548616E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 3) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1498632E-02 (-0.4014665E-02)
number of electron 98.0000025 magnetization
augmentation part 10.2560620 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6231
0.8343 0.4119
free energy = -0.214198615701E+03 energy without entropy= -0.214223789484E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 4) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2254401E-02 (-0.1635235E-02)
number of electron 98.0000024 magnetization
augmentation part 10.2558896 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9482
1.2905 1.2905 0.2637
free energy = -0.214196361300E+03 energy without entropy= -0.214219735022E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 5) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.3542912E-04 (-0.3193868E-03)
number of electron 98.0000024 magnetization
augmentation part 10.2549649 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1485
2.1909 1.0693 1.0693 0.2644
free energy = -0.214196325871E+03 energy without entropy= -0.214219733071E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 6) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.1177200E-03 (-0.7669131E-04)
number of electron 98.0000024 magnetization
augmentation part 10.2546718 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1623
2.2772 1.2167 1.2167 0.8369 0.2642
free energy = -0.214196443591E+03 energy without entropy= -0.214219852592E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 7) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2564506E-04 (-0.9688251E-05)
number of electron 98.0000024 magnetization
augmentation part 10.2547249 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2511
2.4669 0.2642 1.4405 1.4405 0.9474 0.9474
free energy = -0.214196469236E+03 energy without entropy= -0.214219876310E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 8) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.3418640E-04 (-0.1987305E-05)
number of electron 98.0000024 magnetization
augmentation part 10.2547724 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2819
2.5015 0.2642 1.5874 1.3997 1.3997 0.9103 0.9103
free energy = -0.214196503422E+03 energy without entropy= -0.214219906991E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 9) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.4906263E-04 (-0.1155252E-05)
number of electron 98.0000024 magnetization
augmentation part 10.2547724 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3236
2.8470 2.0009 0.2642 1.3446 1.3446 0.8835 0.9519 0.9519
free energy = -0.214196552485E+03 energy without entropy= -0.214219955070E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 10) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.4336508E-04 (-0.6554410E-06)
number of electron 98.0000024 magnetization
augmentation part 10.2547892 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4600
3.3124 2.4191 0.2642 1.5469 1.5469 1.1544 1.1544 0.8708 0.8708
free energy = -0.214196595850E+03 energy without entropy= -0.214219997728E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 11) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.5373698E-04 (-0.7717565E-06)
number of electron 98.0000024 magnetization
augmentation part 10.2548086 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5326
4.1251 2.5518 0.2642 1.4864 1.4864 1.3142 1.3142 0.9356 0.9356 0.9128
free energy = -0.214196649587E+03 energy without entropy= -0.214220051389E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 12) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.2404504E-04 (-0.3476694E-06)
number of electron 98.0000024 magnetization
augmentation part 10.2547977 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5851
4.9400 2.5885 0.2642 1.8551 1.5218 1.5218 1.0767 1.0767 0.9469 0.8220
0.8220
free energy = -0.214196673632E+03 energy without entropy= -0.214220075811E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 13) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) :-0.1666786E-04 (-0.1653878E-06)
number of electron 98.0000024 magnetization
augmentation part 10.2547940 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6847
5.8066 2.7027 2.2780 0.2642 1.5689 1.5689 1.1435 1.1435 0.8960 0.8960
0.9738 0.9738
free energy = -0.214196690300E+03 energy without entropy= -0.214220092478E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 14) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.8692699E-05 (-0.9224047E-07)
number of electron 98.0000024 magnetization
augmentation part 10.2547940 magnetization
free energy = -0.214196698992E+03 energy without entropy= -0.214220101091E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.5693 2 -71.9000 3 -71.9921 4 -72.5832 5 -58.1296
6 -58.1713 7 -58.6347 8 -58.1349 9 -58.1913 10 -58.1586
11 -57.8929 12 -58.6163 13 -58.4997 14 -41.1454 15 -40.9048
16 -40.7358 17 -40.7593 18 -41.1733 19 -40.8918 20 -43.3957
21 -41.8784 22 -41.4300 23 -41.3713 24 -41.3646 25 -41.4052
26 -41.4387 27 -41.4475 28 -41.5856 29 -41.0592 30 -40.7646
31 -40.8385 32 -40.6957 33 -40.6497 34 -40.6134 35 -41.5349
36 -41.2892 37 -41.1386 38 -41.0838 39 -41.3474 40 -41.2011
41 -78.8875
E-fermi : -3.7673 XC(G=0): -1.3173 alpha+bet : -0.6947
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2434 2.00000
2 -25.1527 2.00000
3 -25.0919 2.00000
4 -24.9876 2.00000
5 -24.9410 2.00000
6 -22.7039 2.00000
7 -21.5399 2.00000
8 -21.4741 2.00000
9 -21.0018 2.00000
10 -19.1474 2.00000
11 -16.8462 2.00000
12 -16.6394 2.00000
13 -16.5931 2.00000
14 -16.4275 2.00000
15 -14.6219 2.00000
16 -14.4965 2.00000
17 -14.0059 2.00000
18 -13.8071 2.00000
19 -11.9830 2.00000
20 -11.2839 2.00000
21 -10.9611 2.00000
22 -10.6453 2.00000
23 -10.5390 2.00000
24 -10.4001 2.00000
25 -10.2021 2.00000
26 -10.1038 2.00000
27 -9.9837 2.00000
28 -9.9606 2.00000
29 -9.9060 2.00000
30 -9.8625 2.00000
31 -9.5407 2.00000
32 -9.0195 2.00000
33 -8.8298 2.00000
34 -8.7910 2.00000
35 -8.6449 2.00000
36 -8.4348 2.00000
37 -8.3711 2.00000
38 -8.1748 2.00000
39 -8.0841 2.00000
40 -8.0215 2.00000
41 -7.9281 2.00000
42 -7.8893 2.00000
43 -7.1871 2.00000
44 -6.4538 2.00000
45 -6.2452 2.00000
46 -5.5277 2.00000
47 -4.5203 2.00000
48 -3.9465 2.02138
49 -3.9268 1.97862
50 -1.4739 -0.00000
51 -0.3756 -0.00000
52 -0.0365 -0.00000
53 0.0795 -0.00000
54 0.1826 -0.00000
55 0.3589 -0.00000
56 0.3921 -0.00000
57 0.6244 -0.00000
58 0.6536 -0.00000
59 0.6948 -0.00000
60 0.8143 -0.00000
61 0.8212 -0.00000
62 0.9395 -0.00000
63 1.0367 -0.00000
64 1.0946 -0.00000
65 1.1316 -0.00000
66 1.1746 -0.00000
67 1.2649 -0.00000
68 1.3281 -0.00000
69 1.3664 -0.00000
70 1.4535 -0.00000
71 1.4740 -0.00000
72 1.5622 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-24.679 0.021 0.013 0.026 0.016 7.377 -0.010 -0.006
0.021 -24.755 0.017 -0.011 -0.020 -0.010 7.414 -0.008
0.013 0.017 -24.753 0.014 -0.025 -0.006 -0.008 7.412
0.026 -0.011 0.014 -24.701 0.020 -0.012 0.005 -0.007
0.016 -0.020 -0.025 0.020 -24.682 -0.007 0.010 0.012
7.377 -0.010 -0.006 -0.012 -0.007 2.496 0.004 0.002
-0.010 7.414 -0.008 0.005 0.010 0.004 2.483 0.003
-0.006 -0.008 7.412 -0.007 0.012 0.002 0.003 2.485
-0.012 0.005 -0.007 7.388 -0.010 0.006 -0.001 0.003
-0.007 0.010 0.012 -0.010 7.378 0.001 -0.005 -0.006
-0.000 0.003 -0.000 0.002 0.002 0.004 -0.001 0.008
0.001 -0.007 0.004 -0.005 -0.006 -0.006 0.003 -0.013
0.003 -0.010 -0.002 0.000 -0.003 -0.000 0.006 0.001
0.000 0.003 -0.011 0.003 0.000 -0.002 -0.004 0.002
0.003 0.000 -0.001 -0.009 0.003 -0.002 -0.002 -0.002
0.005 -0.016 -0.002 0.001 -0.005 -0.000 0.010 0.002
0.001 0.005 -0.016 0.006 0.001 -0.004 -0.007 0.003
0.004 0.001 -0.002 -0.014 0.004 -0.003 -0.004 -0.003
total augmentation occupancy for first ion, spin component: 1
2.002 -0.000 -0.001 0.000 0.000 0.015 -0.001 -0.000 0.002 0.008 0.003 -0.002 -0.011 0.095 -0.080 0.010
-0.000 2.002 0.000 0.000 -0.001 -0.001 0.013 0.002 -0.000 -0.002 0.005 0.005 -0.026 0.001 0.095 0.017
-0.001 0.000 2.003 0.001 -0.001 -0.000 0.002 0.012 0.004 -0.002 0.001 -0.005 0.047 0.127 0.092 -0.027
0.000 0.000 0.001 2.002 -0.000 0.002 -0.001 0.004 0.014 -0.000 0.001 0.003 0.095 0.062 0.105 -0.058
0.000 -0.001 -0.001 -0.000 2.002 0.008 -0.002 -0.002 -0.000 0.013 0.006 0.004 -0.003 0.065 -0.083 0.004
0.015 -0.001 -0.000 0.002 0.008 0.111 -0.002 0.012 0.010 0.069 -0.008 -0.006 -0.046 0.292 -0.200 0.017
-0.001 0.013 0.002 -0.001 -0.002 -0.002 0.070 0.010 -0.009 0.005 0.044 0.002 -0.266 0.014 0.256 0.089
-0.000 0.002 0.012 0.004 -0.002 0.012 0.010 0.055 0.021 0.006 -0.012 -0.009 0.124 0.150 0.264 -0.030
0.002 -0.000 0.004 0.014 -0.000 0.010 -0.009 0.021 0.090 -0.002 0.031 0.000 0.269 0.155 0.105 -0.078
0.008 -0.002 -0.002 -0.000 0.013 0.069 0.005 0.006 -0.002 0.094 0.034 -0.003 -0.049 0.195 -0.236 0.019
0.003 0.005 0.001 0.001 0.006 -0.008 0.044 -0.012 0.031 0.034 1.703 0.087 -0.134 0.185 -0.047 0.070
-0.002 0.005 -0.005 0.003 0.004 -0.006 0.002 -0.009 0.000 -0.003 0.087 0.011 -0.027 -0.017 -0.042 0.009
-0.011 -0.026 0.047 0.095 -0.003 -0.046 -0.266 0.124 0.269 -0.049 -0.134 -0.027 3.599 0.427 -0.263 -1.163
0.095 0.001 0.127 0.062 0.065 0.292 0.014 0.150 0.155 0.195 0.185 -0.017 0.427 2.977 0.241 -0.138
-0.080 0.095 0.092 0.105 -0.083 -0.200 0.256 0.264 0.105 -0.236 -0.047 -0.042 -0.263 0.241 3.960 0.144
0.010 0.017 -0.027 -0.058 0.004 0.017 0.089 -0.030 -0.078 0.019 0.070 0.009 -1.163 -0.138 0.144 0.396
-0.058 -0.002 -0.078 -0.035 -0.040 -0.084 -0.007 -0.047 -0.045 -0.061 -0.051 0.004 -0.138 -0.828 -0.076 0.045
0.048 -0.057 -0.057 -0.062 0.052 0.064 -0.077 -0.077 -0.023 0.076 0.058 0.016 0.143 -0.073 -1.223 -0.061
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.14920 12.14920 12.14920
Ewald 2556.61075 2640.60225 1653.32807 470.81693 -410.51439 2.07547
Hartree 3785.99905 4025.99201 3099.74934 436.19518 -426.70353 -59.16776
E(xc) -383.67240 -384.38694 -384.45766 0.10025 0.14791 0.11111
Local -7393.54974 -7736.56294 -5808.92580 -911.57425 849.88121 65.48505
n-local -108.18191 -114.40558 -116.32173 -0.86302 3.27187 3.21157
augment 191.77422 193.20774 191.30993 -0.06626 -1.05399 -1.11955
Kinetic 1336.05554 1359.03632 1349.55163 9.22028 -15.81568 -13.07037
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8152755 -4.3679354 -3.6170210 3.8291154 -0.7865863 -2.4744735
in kB -1.3364654 -2.0735428 -1.7170693 1.8177546 -0.3734076 -1.1746801
external PRESSURE = -1.7090259 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.952E+02 -.410E+02 -.182E+02 0.950E+02 0.405E+02 0.237E+02 -.178E+00 0.839E+00 -.559E+01 -.113E-02 0.102E-02 -.767E-03
-.429E+02 -.868E+02 0.527E+02 0.468E+02 0.657E+02 -.473E+02 -.346E+01 0.211E+02 -.576E+01 -.368E-03 -.135E-03 -.429E-04
0.234E+03 0.902E+02 0.133E+02 -.228E+03 -.880E+02 -.283E+02 -.558E+01 -.225E+01 0.150E+02 -.193E-03 0.456E-03 -.236E-03
-.865E+02 0.186E+03 0.726E+02 0.783E+02 -.185E+03 -.593E+02 0.817E+01 -.239E+00 -.133E+02 0.143E-03 0.148E-03 -.128E-03
-.169E+03 -.164E+03 -.481E+01 0.171E+03 0.165E+03 0.496E+01 -.212E+01 -.177E+01 -.202E+00 0.211E-03 0.106E-03 0.976E-06
0.284E+02 -.735E+02 0.227E+03 -.287E+02 0.740E+02 -.229E+03 0.368E+00 -.547E+00 0.257E+01 -.342E-04 -.128E-03 -.181E-03
-.530E+02 -.866E+02 -.162E+03 0.532E+02 0.864E+02 0.161E+03 -.198E+00 0.162E+00 0.546E+00 0.181E-04 0.302E-03 -.584E-04
-.209E+03 -.866E+02 -.862E+02 0.209E+03 0.869E+02 0.860E+02 -.194E+00 -.200E+00 0.190E+00 -.155E-03 0.183E-03 0.350E-04
-.319E+02 0.913E+02 -.233E+03 0.318E+02 -.914E+02 0.233E+03 0.473E-01 0.163E+00 -.931E-01 -.305E-04 0.246E-03 0.122E-04
0.153E+03 0.236E+03 -.802E+02 -.154E+03 -.239E+03 0.812E+02 0.705E+00 0.267E+01 -.912E+00 -.159E-03 0.185E-03 -.489E-04
0.264E+03 -.975E+02 -.834E+02 -.266E+03 0.101E+03 0.840E+02 0.185E+01 -.316E+01 -.430E+00 0.200E-03 -.667E-04 -.129E-03
-.241E+03 0.134E+03 0.319E+02 0.244E+03 -.135E+03 -.322E+02 -.307E+01 0.763E+00 0.263E+00 -.785E-04 0.424E-04 -.199E-03
0.455E+02 0.173E+03 0.221E+03 -.468E+02 -.175E+03 -.224E+03 0.127E+01 0.143E+01 0.274E+01 -.441E-04 0.161E-03 -.715E-04
-.312E+02 -.386E+02 -.591E+02 0.316E+02 0.389E+02 0.646E+02 -.349E+00 -.151E+00 -.550E+01 0.245E-04 0.192E-04 0.386E-04
-.810E+02 0.206E+01 0.268E+02 0.858E+02 -.450E+01 -.287E+02 -.453E+01 0.253E+01 0.186E+01 0.454E-04 0.737E-06 -.266E-04
-.224E+02 -.812E+02 0.205E+02 0.225E+02 0.863E+02 -.222E+02 -.204E-01 -.497E+01 0.175E+01 0.444E-04 0.412E-04 -.131E-04
0.761E+01 -.692E+02 0.548E+02 -.779E+01 0.741E+02 -.568E+02 0.202E+00 -.483E+01 0.205E+01 0.365E-04 -.670E-04 0.264E-07
0.617E+02 0.323E+01 0.512E+02 -.666E+02 -.536E+01 -.517E+02 0.498E+01 0.214E+01 0.535E+00 0.481E-04 -.328E-04 0.166E-04
-.389E+02 0.213E+02 0.722E+02 0.422E+02 -.243E+02 -.754E+02 -.334E+01 0.303E+01 0.308E+01 -.346E-05 -.795E-05 -.152E-04
0.754E+02 -.120E+02 0.107E+03 -.789E+02 0.105E+02 -.114E+03 0.360E+01 0.133E+01 0.706E+01 0.181E-04 -.329E-04 -.469E-04
0.517E+02 -.586E+02 -.332E+02 -.577E+02 0.592E+02 0.380E+02 0.594E+01 -.654E+00 -.457E+01 -.292E-04 -.306E-04 0.612E-05
-.806E+02 0.330E+02 -.375E+01 0.839E+02 -.371E+02 0.227E+01 -.326E+01 0.416E+01 0.144E+01 0.762E-05 0.578E-04 0.902E-05
-.493E+02 -.589E+02 0.161E+02 0.499E+02 0.629E+02 -.198E+02 -.722E+00 -.400E+01 0.374E+01 -.117E-04 0.280E-04 0.663E-05
-.535E+02 -.361E+02 -.696E+02 0.555E+02 0.380E+02 0.743E+02 -.193E+01 -.184E+01 -.468E+01 0.750E-05 0.430E-04 0.145E-04
-.280E+02 -.734E+01 -.893E+02 0.300E+02 0.900E+01 0.940E+02 -.208E+01 -.171E+01 -.466E+01 0.164E-04 0.420E-04 0.697E-04
-.438E+02 0.717E+02 -.313E+02 0.466E+02 -.762E+02 0.299E+02 -.281E+01 0.450E+01 0.138E+01 0.129E-04 -.903E-05 0.277E-04
0.498E+02 0.315E+02 -.637E+02 -.550E+02 -.331E+02 0.648E+02 0.517E+01 0.157E+01 -.106E+01 -.567E-04 0.111E-04 0.323E-04
0.264E+02 -.757E+02 -.619E+02 -.293E+02 0.801E+02 0.637E+02 0.291E+01 -.433E+01 -.174E+01 0.235E-04 -.109E-05 -.343E-04
-.872E+01 0.873E+02 0.906E+00 0.127E+02 -.909E+02 -.253E+01 -.401E+01 0.351E+01 0.165E+01 -.514E-05 -.114E-04 -.254E-04
0.323E+02 0.412E+02 -.805E+02 -.328E+02 -.417E+02 0.858E+02 0.436E+00 0.342E+00 -.522E+01 -.335E-04 0.164E-04 0.499E-04
0.798E+02 0.542E+02 0.165E+02 -.845E+02 -.560E+02 -.185E+02 0.464E+01 0.171E+01 0.209E+01 -.429E-04 0.155E-04 -.202E-04
0.954E+02 0.171E+01 0.163E+02 -.100E+03 -.293E+01 -.183E+02 0.480E+01 0.115E+01 0.203E+01 0.790E-04 -.246E-04 0.693E-05
0.497E+02 -.757E+02 -.681E+00 -.483E+02 0.808E+02 -.120E+01 -.148E+01 -.524E+01 0.193E+01 0.527E-04 -.710E-04 -.144E-04
0.487E+02 -.177E+02 -.818E+02 -.493E+02 0.179E+02 0.870E+02 0.526E+00 -.249E+00 -.519E+01 0.325E-04 -.243E-04 -.381E-04
-.714E+02 0.154E+02 -.438E+02 0.737E+02 -.136E+02 0.484E+02 -.236E+01 -.168E+01 -.471E+01 0.332E-05 -.260E-04 -.814E-04
-.419E+02 0.868E+02 0.395E+01 0.425E+02 -.921E+02 -.401E+01 -.544E+00 0.534E+01 0.808E-01 0.223E-04 0.621E-05 -.287E-04
-.733E+02 -.405E+00 0.585E+02 0.762E+02 0.232E+01 -.625E+02 -.294E+01 -.188E+01 0.405E+01 -.175E-04 -.950E-05 -.265E-05
-.213E+02 0.800E+01 0.915E+02 0.234E+02 -.637E+01 -.962E+02 -.214E+01 -.162E+01 0.462E+01 0.975E-05 0.317E-04 -.678E-04
0.692E+02 0.276E+02 0.496E+02 -.748E+02 -.267E+02 -.498E+02 0.554E+01 -.914E+00 0.180E+00 -.500E-04 0.393E-04 -.183E-04
-.194E+01 0.919E+02 0.280E+02 0.259E+01 -.972E+02 -.278E+02 -.687E+00 0.532E+01 -.242E+00 0.767E-05 -.444E-04 -.329E-04
0.206E+03 -.320E+03 0.847E+02 -.199E+03 0.342E+03 -.575E+02 -.743E+01 -.222E+02 -.269E+02 -.215E-03 0.394E-03 -.606E-04
-----------------------------------------------------------------------------------------------
0.429E+01 0.633E+00 0.300E+02 -.114E-12 -.114E-12 -.995E-13 -.429E+01 -.648E+00 -.300E+02 -.159E-02 0.287E-02 -.206E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.80830 7.89534 7.81204 -0.415778 0.349521 -0.137916
8.85223 10.83035 5.88667 0.440494 0.020163 -0.316354
5.89059 7.21203 8.07230 0.116525 -0.021804 -0.038731
8.68554 6.25287 6.91097 -0.025695 0.013063 -0.037093
10.01132 11.59989 6.25501 0.016257 0.030845 -0.056783
8.44127 10.87974 4.50124 0.126452 -0.014404 -0.024988
8.93067 8.46182 9.62677 0.031993 0.017844 -0.003639
10.38671 8.89040 9.44473 -0.051788 0.056465 -0.049240
8.81365 7.34156 10.66605 -0.018162 0.065170 0.042373
5.61360 5.87095 8.51746 -0.085048 -0.095439 0.117802
4.89516 8.18201 8.49617 -0.211575 -0.096466 0.164676
10.09848 5.91802 7.00046 -0.012725 0.074835 0.032134
8.08012 5.62790 5.74796 -0.041006 0.045071 -0.018013
10.07503 11.62578 7.35283 0.086652 0.065883 0.012459
10.91829 11.10346 5.88013 0.209123 0.083803 -0.061808
10.01279 12.64741 5.88460 0.025091 0.100763 -0.028831
8.40112 11.90485 4.07046 0.021929 0.035172 -0.017649
7.43290 10.44428 4.40722 0.066577 0.009916 -0.021581
9.11877 10.27398 3.87577 0.038034 0.064511 -0.106014
6.45857 9.41316 6.16691 0.039737 -0.191557 0.098214
8.05509 10.97192 6.49674 -0.104108 -0.058857 0.195229
11.02829 8.04648 9.15353 0.008426 -0.010413 -0.037366
10.51921 9.68714 8.69887 -0.037362 -0.015324 -0.000452
10.77390 9.26398 10.40885 0.029377 0.026304 -0.000452
9.24272 7.70044 11.61903 -0.019092 -0.058097 0.021967
9.38098 6.44451 10.37601 -0.002874 -0.012554 -0.045524
7.77637 7.03507 10.86560 -0.019465 0.020481 -0.033013
8.34321 9.32711 9.97264 -0.029727 0.043459 -0.020394
6.40904 5.18528 8.19177 -0.010379 -0.056992 0.022238
5.52324 5.79984 9.62421 -0.035569 -0.109746 0.026918
4.65445 5.51876 8.08929 -0.008729 -0.085888 0.030621
3.90026 7.93034 8.07810 -0.011069 -0.067559 0.031480
5.16798 9.18184 8.13889 -0.051211 -0.074143 0.050520
4.78662 8.22366 9.60264 -0.084367 -0.059705 0.031194
10.55170 6.26643 7.94031 -0.072977 0.063196 -0.027274
10.20353 4.81372 6.97978 0.005483 0.052545 0.024555
10.70567 6.30975 6.15760 -0.012971 0.034497 0.007908
8.52822 5.96632 4.79082 -0.032166 0.010642 -0.030166
6.99820 5.81918 5.71794 -0.031244 0.033868 -0.020721
8.22992 4.53065 5.80236 -0.043824 0.018936 -0.016261
6.88539 9.59533 7.02393 0.206758 -0.308006 0.239977
-----------------------------------------------------------------------------------
total drift: -0.003257 -0.011951 0.009347
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -214.1966989925 eV
energy without entropy= -214.2201010909 energy(sigma->0) = -214.20449969
d Force = 0.2343408E-01[-0.119E-02, 0.481E-01] d Energy = 0.2286082E-01 0.573E-03
d Force = 0.2369196E+02[ 0.235E+02, 0.239E+02] d Ewald = 0.2368592E+02 0.604E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.616E-01 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 5.4881
eigenvalue spectrum of G is 17.8271 17.8271 13.5213 13.5213 5.6943 5.6943 1.2940 1.2940 1.4414 0.8178
0.8178 0.9006 0.3919 0.6396 0.6396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1836982E-01 (-0.2878087E+01)
number of electron 97.9999968 magnetization
augmentation part 10.2585598 magnetization
free energy = -0.214215060123E+03 energy without entropy= -0.214238807681E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 2) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.6162511E-01 (-0.7226607E-01)
number of electron 97.9999968 magnetization
augmentation part 10.2575854 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8061
0.8061
free energy = -0.214276685234E+03 energy without entropy= -0.214300771659E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 3) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.6985720E-03 (-0.1269663E-01)
number of electron 97.9999968 magnetization
augmentation part 10.2552448 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7090
0.9513 0.4668
free energy = -0.214277383806E+03 energy without entropy= -0.214302980858E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 4) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.6092772E-02 (-0.2372778E-02)
number of electron 97.9999968 magnetization
augmentation part 10.2547075 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0860
1.9027 1.0032 0.3520
free energy = -0.214271291034E+03 energy without entropy= -0.214294603260E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 5) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.9948350E-03 (-0.7798355E-03)
number of electron 97.9999968 magnetization
augmentation part 10.2542830 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1406
2.2208 0.9938 0.9938 0.3538
free energy = -0.214272285869E+03 energy without entropy= -0.214295644543E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 6) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.2836268E-03 (-0.1530743E-03)
number of electron 97.9999968 magnetization
augmentation part 10.2549786 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1110
2.2749 0.3537 1.0782 1.0782 0.7699
free energy = -0.214272569496E+03 energy without entropy= -0.214295959216E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 7) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.5298562E-05 (-0.8973748E-05)
number of electron 97.9999968 magnetization
augmentation part 10.2549786 magnetization
free energy = -0.214272564198E+03 energy without entropy= -0.214295929171E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.5268 2 -71.9141 3 -72.0105 4 -72.5319 5 -58.1364
6 -58.1703 7 -58.5940 8 -58.1173 9 -58.1745 10 -58.1725
11 -57.9430 12 -58.5885 13 -58.4793 14 -41.1154 15 -40.8722
16 -40.7268 17 -40.7544 18 -41.1747 19 -40.9153 20 -43.4610
21 -41.8642 22 -41.4074 23 -41.3608 24 -41.3484 25 -41.4021
26 -41.4216 27 -41.4394 28 -41.5550 29 -41.0521 30 -40.8062
31 -40.8621 32 -40.7513 33 -40.7028 34 -40.6718 35 -41.5277
36 -41.2480 37 -41.1068 38 -41.0592 39 -41.3419 40 -41.1604
41 -78.9837
E-fermi : -3.7986 XC(G=0): -1.3245 alpha+bet : -0.6947
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2736 2.00000
2 -25.1245 2.00000
3 -25.0584 2.00000
4 -24.9571 2.00000
5 -24.9040 2.00000
6 -22.7674 2.00000
7 -21.5108 2.00000
8 -21.4710 2.00000
9 -20.9891 2.00000
10 -19.1345 2.00000
11 -16.8235 2.00000
12 -16.6358 2.00000
13 -16.5820 2.00000
14 -16.4461 2.00000
15 -14.6063 2.00000
16 -14.4756 2.00000
17 -14.0071 2.00000
18 -13.8149 2.00000
19 -11.9811 2.00000
20 -11.2636 2.00000
21 -10.9684 2.00000
22 -10.6422 2.00000
23 -10.5255 2.00000
24 -10.3876 2.00000
25 -10.1844 2.00000
26 -10.1275 2.00000
27 -9.9927 2.00000
28 -9.9503 2.00000
29 -9.9256 2.00000
30 -9.8896 2.00000
31 -9.5238 2.00000
32 -9.0126 2.00000
33 -8.8437 2.00000
34 -8.7647 2.00000
35 -8.6521 2.00000
36 -8.4768 2.00000
37 -8.3591 2.00000
38 -8.1597 2.00000
39 -8.0607 2.00000
40 -8.0034 2.00000
41 -7.9166 2.00000
42 -7.8849 2.00000
43 -7.2189 2.00000
44 -6.5319 2.00000
45 -6.2233 2.00000
46 -5.6414 2.00000
47 -4.4752 2.00002
48 -3.9764 2.01888
49 -3.9590 1.98111
50 -1.3210 -0.00000
51 -0.3624 -0.00000
52 -0.0392 -0.00000
53 0.0902 -0.00000
54 0.1897 -0.00000
55 0.3456 -0.00000
56 0.3900 -0.00000
57 0.6265 -0.00000
58 0.6651 -0.00000
59 0.7038 -0.00000
60 0.8056 -0.00000
61 0.8170 -0.00000
62 0.9414 -0.00000
63 1.0445 -0.00000
64 1.0904 -0.00000
65 1.1344 -0.00000
66 1.1621 -0.00000
67 1.2655 -0.00000
68 1.2967 -0.00000
69 1.3519 -0.00000
70 1.4449 -0.00000
71 1.4730 -0.00000
72 1.5850 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-24.643 0.022 0.014 0.024 0.016 7.358 -0.010 -0.007
0.022 -24.718 0.016 -0.012 -0.019 -0.010 7.394 -0.007
0.014 0.016 -24.719 0.014 -0.022 -0.007 -0.007 7.395
0.024 -0.012 0.014 -24.669 0.022 -0.011 0.006 -0.007
0.016 -0.019 -0.022 0.022 -24.646 -0.007 0.009 0.011
7.358 -0.010 -0.007 -0.011 -0.007 2.506 0.005 0.002
-0.010 7.394 -0.007 0.006 0.009 0.005 2.492 0.003
-0.007 -0.007 7.395 -0.007 0.011 0.002 0.003 2.494
-0.011 0.006 -0.007 7.371 -0.010 0.005 -0.001 0.003
-0.007 0.009 0.011 -0.010 7.359 0.001 -0.005 -0.005
-0.000 0.002 -0.000 0.002 0.002 0.004 -0.001 0.008
0.002 -0.006 0.004 -0.005 -0.006 -0.006 0.004 -0.013
0.003 -0.009 -0.001 0.000 -0.002 -0.001 0.005 0.001
0.000 0.002 -0.010 0.003 0.000 -0.002 -0.003 0.002
0.002 0.000 -0.001 -0.009 0.003 -0.001 -0.002 -0.002
0.004 -0.015 -0.002 0.001 -0.004 -0.001 0.009 0.001
0.001 0.004 -0.016 0.006 0.001 -0.004 -0.005 0.003
0.003 0.001 -0.001 -0.014 0.004 -0.002 -0.004 -0.003
total augmentation occupancy for first ion, spin component: 1
2.002 -0.000 -0.000 0.000 0.001 0.017 -0.000 0.000 0.001 0.009 0.003 -0.003 -0.015 0.099 -0.074 0.012
-0.000 2.003 0.000 0.000 -0.001 -0.000 0.014 0.002 -0.001 -0.001 0.004 0.004 -0.035 0.008 0.099 0.022
-0.000 0.000 2.003 0.001 -0.001 0.000 0.002 0.013 0.004 -0.002 0.001 -0.005 0.041 0.124 0.094 -0.023
0.000 0.000 0.001 2.003 -0.000 0.001 -0.001 0.004 0.016 -0.000 0.002 0.003 0.100 0.065 0.104 -0.060
0.001 -0.001 -0.001 -0.000 2.002 0.009 -0.001 -0.002 -0.000 0.015 0.006 0.003 -0.015 0.068 -0.079 0.011
0.017 -0.000 0.000 0.001 0.009 0.116 -0.001 0.013 0.010 0.071 -0.011 -0.007 -0.067 0.305 -0.191 0.025
-0.000 0.014 0.002 -0.001 -0.001 -0.001 0.076 0.011 -0.010 0.008 0.041 0.002 -0.291 0.028 0.268 0.097
0.000 0.002 0.013 0.004 -0.002 0.013 0.011 0.056 0.020 0.007 -0.014 -0.009 0.109 0.149 0.273 -0.025
0.001 -0.001 0.004 0.016 -0.000 0.010 -0.010 0.020 0.093 -0.002 0.035 0.000 0.280 0.158 0.102 -0.082
0.009 -0.001 -0.002 -0.000 0.015 0.071 0.008 0.007 -0.002 0.099 0.031 -0.004 -0.079 0.208 -0.228 0.030
0.003 0.004 0.001 0.002 0.006 -0.011 0.041 -0.014 0.035 0.031 1.707 0.091 -0.095 0.166 -0.059 0.050
-0.003 0.004 -0.005 0.003 0.003 -0.007 0.002 -0.009 0.000 -0.004 0.091 0.011 -0.018 -0.022 -0.045 0.005
-0.015 -0.035 0.041 0.100 -0.015 -0.067 -0.291 0.109 0.280 -0.079 -0.095 -0.018 3.783 0.365 -0.305 -1.235
0.099 0.008 0.124 0.065 0.068 0.305 0.028 0.149 0.158 0.208 0.166 -0.022 0.365 3.075 0.277 -0.116
-0.074 0.099 0.094 0.104 -0.079 -0.191 0.268 0.273 0.102 -0.228 -0.059 -0.045 -0.305 0.277 4.050 0.160
0.012 0.022 -0.023 -0.060 0.011 0.025 0.097 -0.025 -0.082 0.030 0.050 0.005 -1.235 -0.116 0.160 0.425
-0.060 -0.005 -0.076 -0.037 -0.042 -0.089 -0.012 -0.047 -0.045 -0.065 -0.041 0.006 -0.116 -0.864 -0.088 0.037
0.044 -0.060 -0.057 -0.061 0.049 0.061 -0.081 -0.081 -0.021 0.074 0.063 0.017 0.159 -0.086 -1.259 -0.069
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.14920 12.14920 12.14920
Ewald 2560.52894 2636.01027 1664.52364 486.15612 -403.87217 0.32231
Hartree 3791.45111 4019.60944 3110.91854 450.90667 -421.07075 -64.48922
E(xc) -383.71991 -384.40052 -384.49635 0.09412 0.16546 0.13049
Local -7403.11793 -7725.76025 -5831.66488 -941.25791 838.25429 72.95950
n-local -107.87629 -113.83494 -116.04190 -1.05022 3.05068 3.40252
augment 191.81774 193.18069 191.36909 -0.03516 -1.01051 -1.20054
Kinetic 1335.92995 1358.94854 1349.79595 8.66836 -16.74170 -12.99731
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8371912 -4.0975566 -3.4466967 3.4819830 -1.2247027 -1.8722469
in kB -1.3468691 -1.9451888 -1.6362131 1.6529642 -0.5813899 -0.8887916
external PRESSURE = -1.6427570 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.904E+02 -.304E+02 -.273E+02 0.904E+02 0.299E+02 0.328E+02 -.902E-01 0.464E+00 -.546E+01 -.502E-01 0.545E-01 -.671E-02
-.443E+02 -.825E+02 0.546E+02 0.484E+02 0.608E+02 -.492E+02 -.386E+01 0.218E+02 -.554E+01 0.177E-01 -.679E-02 -.103E-01
0.236E+03 0.903E+02 0.134E+02 -.230E+03 -.881E+02 -.285E+02 -.565E+01 -.228E+01 0.151E+02 -.136E-01 0.175E-02 0.879E-02
-.871E+02 0.183E+03 0.770E+02 0.791E+02 -.183E+03 -.644E+02 0.790E+01 -.610E+00 -.127E+02 -.179E-01 0.241E-01 -.289E-02
-.168E+03 -.163E+03 -.426E+01 0.170E+03 0.165E+03 0.441E+01 -.200E+01 -.175E+01 -.140E+00 -.310E-02 0.374E-02 -.738E-02
0.294E+02 -.733E+02 0.225E+03 -.297E+02 0.739E+02 -.228E+03 0.354E+00 -.509E+00 0.259E+01 0.477E-02 0.152E-02 -.324E-02
-.547E+02 -.882E+02 -.163E+03 0.549E+02 0.881E+02 0.162E+03 -.225E+00 0.172E+00 0.639E+00 -.162E-01 0.102E-02 -.774E-02
-.209E+03 -.870E+02 -.861E+02 0.209E+03 0.873E+02 0.858E+02 -.175E+00 -.235E+00 0.209E+00 -.111E-01 0.338E-02 -.325E-02
-.327E+02 0.914E+02 -.235E+03 0.327E+02 -.914E+02 0.235E+03 0.934E-02 0.923E-01 -.149E+00 -.133E-01 0.245E-02 -.677E-02
0.152E+03 0.236E+03 -.799E+02 -.153E+03 -.239E+03 0.809E+02 0.764E+00 0.268E+01 -.980E+00 -.127E-01 0.100E-02 0.849E-02
0.264E+03 -.970E+02 -.828E+02 -.266E+03 0.999E+02 0.834E+02 0.196E+01 -.297E+01 -.541E+00 -.189E-01 -.130E-02 0.960E-02
-.241E+03 0.134E+03 0.322E+02 0.244E+03 -.135E+03 -.325E+02 -.307E+01 0.749E+00 0.235E+00 -.108E-01 0.889E-02 0.392E-02
0.457E+02 0.173E+03 0.222E+03 -.469E+02 -.175E+03 -.224E+03 0.125E+01 0.142E+01 0.273E+01 -.123E-01 0.124E-01 0.511E-02
-.307E+02 -.386E+02 -.589E+02 0.311E+02 0.388E+02 0.643E+02 -.314E+00 -.147E+00 -.545E+01 -.111E-02 0.149E-02 -.785E-03
-.810E+02 0.120E+01 0.262E+02 0.857E+02 -.350E+01 -.280E+02 -.456E+01 0.242E+01 0.179E+01 -.184E-02 0.182E-02 -.747E-03
-.216E+02 -.812E+02 0.200E+02 0.216E+02 0.863E+02 -.217E+02 0.268E-01 -.497E+01 0.169E+01 -.221E-03 -.973E-03 0.640E-05
0.825E+01 -.693E+02 0.542E+02 -.846E+01 0.742E+02 -.562E+02 0.247E+00 -.484E+01 0.201E+01 0.314E-04 -.771E-03 -.171E-03
0.619E+02 0.329E+01 0.504E+02 -.669E+02 -.544E+01 -.509E+02 0.500E+01 0.214E+01 0.499E+00 -.137E-02 -.574E-04 -.277E-03
-.383E+02 0.210E+02 0.726E+02 0.417E+02 -.240E+02 -.759E+02 -.332E+01 0.302E+01 0.317E+01 -.127E-02 0.179E-02 0.809E-03
0.757E+02 -.105E+02 0.107E+03 -.793E+02 0.890E+01 -.114E+03 0.364E+01 0.157E+01 0.696E+01 -.252E-02 -.190E-02 0.112E-02
0.515E+02 -.586E+02 -.334E+02 -.572E+02 0.592E+02 0.380E+02 0.579E+01 -.753E+00 -.457E+01 -.352E-02 -.824E-03 0.286E-02
-.807E+02 0.330E+02 -.375E+01 0.839E+02 -.371E+02 0.228E+01 -.324E+01 0.415E+01 0.144E+01 -.934E-03 0.411E-03 0.190E-03
-.494E+02 -.589E+02 0.161E+02 0.501E+02 0.630E+02 -.198E+02 -.745E+00 -.401E+01 0.375E+01 -.212E-02 0.323E-04 0.693E-03
-.536E+02 -.360E+02 -.698E+02 0.556E+02 0.379E+02 0.745E+02 -.193E+01 -.182E+01 -.469E+01 -.709E-03 0.884E-03 0.204E-03
-.281E+02 -.712E+01 -.896E+02 0.302E+02 0.877E+01 0.943E+02 -.209E+01 -.171E+01 -.469E+01 -.179E-02 0.402E-03 0.271E-03
-.439E+02 0.718E+02 -.312E+02 0.467E+02 -.763E+02 0.297E+02 -.279E+01 0.448E+01 0.142E+01 -.227E-02 -.275E-03 -.429E-03
0.497E+02 0.316E+02 -.640E+02 -.549E+02 -.332E+02 0.650E+02 0.517E+01 0.158E+01 -.103E+01 -.319E-02 0.448E-03 -.146E-02
0.262E+02 -.761E+02 -.620E+02 -.291E+02 0.804E+02 0.637E+02 0.289E+01 -.432E+01 -.173E+01 -.341E-02 -.388E-03 -.207E-02
-.910E+01 0.871E+02 0.120E+01 0.131E+02 -.906E+02 -.283E+01 -.402E+01 0.344E+01 0.167E+01 -.375E-02 0.140E-02 0.226E-02
0.320E+02 0.415E+02 -.805E+02 -.325E+02 -.420E+02 0.859E+02 0.424E+00 0.368E+00 -.525E+01 -.241E-02 0.130E-02 -.162E-02
0.795E+02 0.545E+02 0.167E+02 -.842E+02 -.564E+02 -.188E+02 0.463E+01 0.174E+01 0.211E+01 -.349E-03 0.227E-02 0.230E-02
0.953E+02 0.192E+01 0.166E+02 -.100E+03 -.317E+01 -.186E+02 0.481E+01 0.118E+01 0.207E+01 0.244E-03 0.831E-03 0.211E-02
0.493E+02 -.759E+02 -.192E+00 -.479E+02 0.811E+02 -.164E+01 -.146E+01 -.522E+01 0.190E+01 -.158E-02 0.167E-02 0.272E-03
0.488E+02 -.174E+02 -.817E+02 -.494E+02 0.176E+02 0.870E+02 0.538E+00 -.236E+00 -.523E+01 -.229E-02 -.893E-04 -.161E-02
-.715E+02 0.154E+02 -.437E+02 0.738E+02 -.136E+02 0.484E+02 -.235E+01 -.170E+01 -.473E+01 -.164E-02 0.562E-03 0.966E-03
-.418E+02 0.869E+02 0.374E+01 0.424E+02 -.922E+02 -.378E+01 -.523E+00 0.533E+01 0.623E-01 -.767E-03 -.105E-02 0.102E-02
-.735E+02 -.177E+00 0.584E+02 0.765E+02 0.207E+01 -.624E+02 -.296E+01 -.186E+01 0.404E+01 -.863E-03 0.992E-03 0.530E-04
-.212E+02 0.832E+01 0.916E+02 0.233E+02 -.673E+01 -.962E+02 -.214E+01 -.158E+01 0.463E+01 -.278E-02 0.139E-02 0.129E-02
0.693E+02 0.276E+02 0.497E+02 -.749E+02 -.267E+02 -.500E+02 0.555E+01 -.895E+00 0.196E+00 -.155E-02 0.254E-02 0.143E-02
-.211E+01 0.919E+02 0.276E+02 0.275E+01 -.972E+02 -.274E+02 -.701E+00 0.529E+01 -.290E+00 -.241E-02 0.102E-02 0.496E-03
0.205E+03 -.332E+03 0.888E+02 -.197E+03 0.356E+03 -.630E+02 -.774E+01 -.241E+02 -.259E+02 0.373E-01 -.378E-01 0.587E-01
-----------------------------------------------------------------------------------------------
0.519E+01 0.232E+01 0.281E+02 0.142E-12 -.398E-12 -.213E-12 -.503E+01 -.241E+01 -.282E+02 -.167E+00 0.838E-01 0.556E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.79418 7.89139 7.82720 -0.128454 0.092980 -0.034198
8.87864 10.82308 5.87323 0.256290 0.074373 -0.117275
5.88049 7.20452 8.08086 -0.075224 -0.058694 0.061993
8.67931 6.26904 6.90282 -0.047100 0.031060 -0.022280
10.02741 11.60750 6.24697 0.155189 0.039043 -0.002517
8.45388 10.88004 4.49114 0.073195 0.079567 0.007408
8.92704 8.46686 9.62087 -0.008829 0.032939 0.044244
10.38278 8.89394 9.43888 -0.023613 0.008352 -0.034983
8.81003 7.34640 10.65958 -0.029020 0.028943 -0.010634
5.60661 5.85950 8.52654 0.031528 -0.059773 -0.013099
4.87643 8.17004 8.50965 -0.029256 -0.088273 0.053148
10.09006 5.93133 7.00069 -0.035914 0.018017 -0.010036
8.07454 5.63629 5.74473 -0.003051 -0.014628 -0.002304
10.08396 11.63232 7.34851 0.077245 0.048973 -0.081689
10.95020 11.12637 5.88052 0.094092 0.117493 -0.047526
10.01806 12.65946 5.88518 0.014626 0.052072 -0.044204
8.40440 11.90832 4.06770 0.030809 0.024612 -0.012346
7.44532 10.44470 4.40455 0.052469 -0.007169 -0.009328
9.12277 10.28196 3.85347 0.091221 0.023337 -0.121429
6.48397 9.36116 6.19815 0.027804 -0.069129 0.141705
8.08598 10.97925 6.49316 0.002512 -0.136871 0.021873
11.02275 8.04778 9.14734 -0.001337 0.012861 -0.028716
10.51935 9.69044 8.69473 -0.043582 0.003251 -0.019003
10.76915 9.26416 10.40473 0.036122 0.030036 -0.006877
9.23875 7.69967 11.61232 0.000819 -0.052280 0.077280
9.37546 6.45006 10.36051 -0.009059 0.000685 -0.012785
7.77147 7.03887 10.85312 -0.005523 0.023209 -0.010865
8.33995 9.33452 9.96613 -0.004721 0.011916 -0.016177
6.40933 5.18201 8.19514 -0.058796 -0.047004 0.052298
5.51926 5.78439 9.63101 -0.041822 -0.102449 0.073855
4.65161 5.50207 8.09532 -0.023890 -0.081531 0.030699
3.88632 7.91558 8.08745 -0.055095 -0.076412 0.014514
5.14814 9.17236 8.15438 -0.065717 -0.087916 0.064989
4.76660 8.20890 9.61420 -0.078390 -0.059472 0.065857
10.53962 6.28167 7.93981 -0.053783 0.075042 0.010340
10.19206 4.82563 6.98390 0.018666 0.076002 0.025948
10.70194 6.31892 6.15902 -0.013729 0.033636 0.009462
8.52258 5.96767 4.78487 -0.031098 0.014656 -0.027888
6.99274 5.82395 5.71184 -0.051783 0.040448 -0.016053
8.22752 4.53835 5.80831 -0.058593 0.051843 -0.035909
6.91839 9.57308 7.04611 0.014791 -0.103742 -0.017492
-----------------------------------------------------------------------------------
total drift: -0.001177 -0.001635 0.006338
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -214.2725641976 eV
energy without entropy= -214.2959291706 energy(sigma->0) = -214.28035252
d Force = 0.7561840E-01[ 0.580E-01, 0.933E-01] d Energy = 0.7586521E-01-0.247E-03
d Force =-0.1052295E+02[-0.105E+02,-0.106E+02] d Ewald =-0.1052169E+02-0.127E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.212E-01 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 5.4195
eigenvalue spectrum of G is 17.0520 17.0520 13.2103 13.2103 7.3784 3.3973 3.3973 0.3287 1.0028 1.0028
1.0655 1.0655 0.8349 0.6473 0.6473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1981411E-01 (-0.5658961E+00)
number of electron 97.9999967 magnetization
augmentation part 10.2564811 magnetization
free energy = -0.214292383611E+03 energy without entropy= -0.214315847619E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 2) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1013692E-01 (-0.1279783E-01)
number of electron 97.9999967 magnetization
augmentation part 10.2555967 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8032
0.8032
free energy = -0.214302520531E+03 energy without entropy= -0.214325906379E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 3) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.6953060E-03 (-0.2814099E-02)
number of electron 97.9999968 magnetization
augmentation part 10.2549190 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6862
1.0580 0.3144
free energy = -0.214303215837E+03 energy without entropy= -0.214328228908E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 4) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2021003E-02 (-0.6743799E-03)
number of electron 97.9999967 magnetization
augmentation part 10.2550563 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1263
2.1039 1.0122 0.2629
free energy = -0.214301194834E+03 energy without entropy= -0.214324471066E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 5) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.6104122E-03 (-0.1906213E-03)
number of electron 97.9999967 magnetization
augmentation part 10.2548409 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1272
2.2319 1.0067 1.0067 0.2637
free energy = -0.214301805246E+03 energy without entropy= -0.214325127121E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 6) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.4439008E-04 (-0.3615304E-04)
number of electron 97.9999967 magnetization
augmentation part 10.2551366 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1194
2.2772 0.2637 1.1558 1.1558 0.7446
free energy = -0.214301849636E+03 energy without entropy= -0.214325202785E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 7) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.1009544E-04 (-0.2316749E-05)
number of electron 97.9999967 magnetization
augmentation part 10.2550577 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2237
2.3869 0.2637 1.6274 0.9676 1.0482 1.0482
free energy = -0.214301859731E+03 energy without entropy= -0.214325201721E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 8) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.2080345E-04 (-0.1207819E-05)
number of electron 97.9999967 magnetization
augmentation part 10.2550196 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2720
2.5162 1.9071 0.2637 0.8287 1.0771 1.1557 1.1557
free energy = -0.214301880535E+03 energy without entropy= -0.214325219451E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 9) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.1806422E-04 (-0.4038601E-06)
number of electron 97.9999967 magnetization
augmentation part 10.2550206 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3016
2.3261 2.3261 0.2637 1.3930 1.3930 0.8287 0.9412 0.9412
free energy = -0.214301898599E+03 energy without entropy= -0.214325235774E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 10) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.2097354E-04 (-0.2155305E-06)
number of electron 97.9999967 magnetization
augmentation part 10.2550198 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3805
2.7823 2.3699 0.2637 1.5548 1.5548 1.0605 1.0605 0.8498 0.9278
free energy = -0.214301919573E+03 energy without entropy= -0.214325256328E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 11) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.1971587E-04 (-0.1661117E-06)
number of electron 97.9999967 magnetization
augmentation part 10.2550035 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4179
2.8506 2.4404 1.7816 1.7816 0.2637 1.0222 1.0222 1.1662 0.8339 1.0165
free energy = -0.214301939289E+03 energy without entropy= -0.214325275641E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 12) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.1346186E-04 (-0.1100584E-06)
number of electron 97.9999967 magnetization
augmentation part 10.2550059 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5477
4.1996 2.5581 2.0560 0.2637 1.5523 1.5523 1.0628 1.0628 0.8350 0.9411
0.9411
free energy = -0.214301952750E+03 energy without entropy= -0.214325289335E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 13) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.7482781E-05 (-0.6875625E-07)
number of electron 97.9999967 magnetization
augmentation part 10.2550059 magnetization
free energy = -0.214301960233E+03 energy without entropy= -0.214325296624E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.5237 2 -71.9215 3 -72.0272 4 -72.5177 5 -58.1389
6 -58.1735 7 -58.5852 8 -58.1131 9 -58.1725 10 -58.1872
11 -57.9731 12 -58.5757 13 -58.4726 14 -41.1319 15 -40.8782
16 -40.7359 17 -40.7518 18 -41.1552 19 -40.8752 20 -43.4959
21 -41.8400 22 -41.4004 23 -41.3593 24 -41.3293 25 -41.3826
26 -41.4094 27 -41.4427 28 -41.5620 29 -41.0889 30 -40.7861
31 -40.8579 32 -40.7595 33 -40.7391 34 -40.6857 35 -41.5072
36 -41.2462 37 -41.0900 38 -41.0407 39 -41.3205 40 -41.1679
41 -79.0366
E-fermi : -3.8072 XC(G=0): -1.3160 alpha+bet : -0.6947
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2999 2.00000
2 -25.1240 2.00000
3 -25.0573 2.00000
4 -24.9576 2.00000
5 -24.9022 2.00000
6 -22.8030 2.00000
7 -21.5038 2.00000
8 -21.4685 2.00000
9 -21.0194 2.00000
10 -19.1338 2.00000
11 -16.8122 2.00000
12 -16.6368 2.00000
13 -16.5780 2.00000
14 -16.4717 2.00000
15 -14.6015 2.00000
16 -14.4609 2.00000
17 -14.0067 2.00000
18 -13.8185 2.00000
19 -11.9872 2.00000
20 -11.2586 2.00000
21 -10.9738 2.00000
22 -10.6426 2.00000
23 -10.5298 2.00000
24 -10.3857 2.00000
25 -10.1786 2.00000
26 -10.1415 2.00000
27 -9.9994 2.00000
28 -9.9541 2.00000
29 -9.9388 2.00000
30 -9.9100 2.00000
31 -9.5219 2.00000
32 -9.0052 2.00000
33 -8.8537 2.00000
34 -8.7585 2.00000
35 -8.6484 2.00000
36 -8.4808 2.00000
37 -8.3448 2.00000
38 -8.1641 2.00000
39 -8.0610 2.00000
40 -8.0056 2.00000
41 -7.9289 2.00000
42 -7.8893 2.00000
43 -7.2382 2.00000
44 -6.5595 2.00000
45 -6.2135 2.00000
46 -5.6973 2.00000
47 -4.4620 2.00004
48 -3.9838 2.01655
49 -3.9686 1.98341
50 -1.2787 -0.00000
51 -0.3589 -0.00000
52 -0.0459 -0.00000
53 0.0891 -0.00000
54 0.1884 -0.00000
55 0.3528 -0.00000
56 0.3946 -0.00000
57 0.6325 -0.00000
58 0.6599 -0.00000
59 0.7045 -0.00000
60 0.8099 -0.00000
61 0.8335 -0.00000
62 0.9452 -0.00000
63 1.0453 -0.00000
64 1.0949 -0.00000
65 1.1472 -0.00000
66 1.1644 -0.00000
67 1.2732 -0.00000
68 1.3134 -0.00000
69 1.3638 -0.00000
70 1.4577 -0.00000
71 1.4711 -0.00000
72 1.6087 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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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0.022 -24.714 0.016 -0.012 -0.018 -0.010 7.392 -0.007
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total augmentation occupancy for first ion, spin component: 1
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0.043 -0.060 -0.057 -0.062 0.048 0.060 -0.082 -0.081 -0.020 0.072 0.062 0.017 0.167 -0.089 -1.261 -0.072
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.14920 12.14920 12.14920
Ewald 2559.69017 2634.47705 1667.06791 492.78803 -400.36989 -1.55142
Hartree 3792.59568 4015.39475 3113.80239 457.88151 -417.92950 -67.44647
E(xc) -383.73088 -384.39102 -384.49888 0.08992 0.17281 0.13743
Local -7403.75010 -7719.58692 -5837.45543 -954.82160 831.68546 77.88610
n-local -107.82588 -113.61037 -115.89553 -1.10391 2.98153 3.46766
augment 191.84151 193.14119 191.38095 -0.02088 -0.99392 -1.23016
Kinetic 1335.95274 1358.68787 1350.03067 8.39839 -17.05787 -12.95569
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0775524 -3.7382464 -3.4187192 3.2114601 -1.5113857 -1.6925548
in kB -1.4609732 -1.7746174 -1.6229317 1.5245418 -0.7174838 -0.8034883
external PRESSURE = -1.6195074 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.873E+02 -.267E+02 -.309E+02 0.874E+02 0.263E+02 0.363E+02 -.128E+00 0.306E+00 -.542E+01 0.480E-03 -.150E-03 -.168E-03
-.452E+02 -.809E+02 0.547E+02 0.495E+02 0.591E+02 -.492E+02 -.410E+01 0.218E+02 -.544E+01 -.124E-03 -.111E-03 -.481E-03
0.236E+03 0.900E+02 0.135E+02 -.230E+03 -.877E+02 -.286E+02 -.564E+01 -.229E+01 0.151E+02 0.364E-04 0.149E-03 0.264E-05
-.872E+02 0.182E+03 0.789E+02 0.794E+02 -.181E+03 -.666E+02 0.779E+01 -.817E+00 -.124E+02 0.420E-03 0.248E-03 0.174E-03
-.167E+03 -.163E+03 -.417E+01 0.169E+03 0.165E+03 0.428E+01 -.204E+01 -.176E+01 -.180E+00 0.163E-03 0.611E-04 -.103E-04
0.300E+02 -.731E+02 0.225E+03 -.303E+02 0.736E+02 -.227E+03 0.378E+00 -.562E+00 0.252E+01 0.756E-05 0.805E-04 -.668E-04
-.553E+02 -.891E+02 -.163E+03 0.556E+02 0.889E+02 0.163E+03 -.236E+00 0.148E+00 0.618E+00 0.594E-04 -.143E-04 -.639E-04
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0.152E+03 0.237E+03 -.798E+02 -.153E+03 -.240E+03 0.808E+02 0.669E+00 0.271E+01 -.912E+00 -.259E-04 0.928E-04 -.265E-04
0.264E+03 -.973E+02 -.828E+02 -.266E+03 0.100E+03 0.834E+02 0.194E+01 -.292E+01 -.569E+00 -.973E-04 -.147E-03 0.752E-04
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0.457E+02 0.173E+03 0.222E+03 -.469E+02 -.175E+03 -.224E+03 0.118E+01 0.148E+01 0.270E+01 0.128E-03 0.808E-04 0.161E-03
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0.856E+01 -.693E+02 0.541E+02 -.880E+01 0.741E+02 -.561E+02 0.270E+00 -.484E+01 0.201E+01 -.378E-05 -.558E-04 0.527E-04
0.619E+02 0.339E+01 0.501E+02 -.668E+02 -.552E+01 -.506E+02 0.497E+01 0.214E+01 0.493E+00 0.484E-04 0.632E-04 0.713E-05
-.379E+02 0.208E+02 0.726E+02 0.412E+02 -.237E+02 -.759E+02 -.326E+01 0.298E+01 0.318E+01 -.455E-04 0.663E-04 0.880E-04
0.758E+02 -.970E+01 0.107E+03 -.794E+02 0.800E+01 -.114E+03 0.365E+01 0.169E+01 0.691E+01 -.360E-04 0.498E-05 -.800E-04
0.512E+02 -.581E+02 -.333E+02 -.569E+02 0.586E+02 0.378E+02 0.572E+01 -.724E+00 -.454E+01 -.375E-04 0.507E-04 -.354E-05
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-.536E+02 -.360E+02 -.697E+02 0.556E+02 0.378E+02 0.744E+02 -.192E+01 -.181E+01 -.468E+01 0.474E-05 0.149E-04 -.485E-04
-.281E+02 -.687E+01 -.895E+02 0.302E+02 0.848E+01 0.943E+02 -.209E+01 -.167E+01 -.468E+01 -.169E-04 -.251E-05 -.611E-04
-.440E+02 0.718E+02 -.311E+02 0.467E+02 -.763E+02 0.297E+02 -.278E+01 0.447E+01 0.143E+01 -.129E-04 0.199E-04 -.130E-04
0.497E+02 0.317E+02 -.641E+02 -.549E+02 -.332E+02 0.651E+02 0.517E+01 0.158E+01 -.102E+01 0.597E-05 0.761E-05 -.204E-04
0.261E+02 -.763E+02 -.620E+02 -.290E+02 0.807E+02 0.637E+02 0.290E+01 -.434E+01 -.172E+01 -.115E-04 0.393E-04 0.205E-05
-.937E+01 0.872E+02 0.130E+01 0.134E+02 -.907E+02 -.296E+01 -.406E+01 0.346E+01 0.168E+01 0.396E-04 -.502E-04 -.196E-04
0.320E+02 0.417E+02 -.803E+02 -.324E+02 -.421E+02 0.855E+02 0.429E+00 0.379E+00 -.520E+01 -.257E-04 -.529E-05 0.833E-04
0.793E+02 0.547E+02 0.166E+02 -.839E+02 -.565E+02 -.187E+02 0.461E+01 0.175E+01 0.209E+01 -.838E-04 -.266E-04 -.272E-04
0.951E+02 0.195E+01 0.167E+02 -.999E+02 -.319E+01 -.187E+02 0.479E+01 0.118E+01 0.207E+01 -.708E-04 0.446E-05 -.553E-06
0.492E+02 -.760E+02 -.173E-01 -.479E+02 0.812E+02 -.181E+01 -.144E+01 -.523E+01 0.189E+01 -.539E-04 0.575E-04 0.139E-04
0.489E+02 -.173E+02 -.816E+02 -.495E+02 0.175E+02 0.868E+02 0.554E+00 -.234E+00 -.521E+01 -.446E-04 0.945E-05 0.497E-04
-.715E+02 0.153E+02 -.436E+02 0.738E+02 -.135E+02 0.483E+02 -.233E+01 -.171E+01 -.472E+01 -.505E-04 0.103E-04 -.758E-04
-.419E+02 0.870E+02 0.361E+01 0.425E+02 -.923E+02 -.363E+01 -.533E+00 0.535E+01 0.483E-01 -.287E-04 0.923E-04 0.115E-04
-.736E+02 -.140E+00 0.583E+02 0.766E+02 0.203E+01 -.623E+02 -.297E+01 -.186E+01 0.403E+01 -.779E-04 0.145E-04 0.861E-04
-.211E+02 0.838E+01 0.916E+02 0.232E+02 -.680E+01 -.962E+02 -.213E+01 -.157E+01 0.462E+01 0.300E-04 0.318E-04 0.125E-04
0.693E+02 0.275E+02 0.498E+02 -.748E+02 -.266E+02 -.501E+02 0.552E+01 -.894E+00 0.203E+00 -.423E-04 0.279E-05 0.244E-04
-.212E+01 0.921E+02 0.275E+02 0.277E+01 -.974E+02 -.273E+02 -.702E+00 0.532E+01 -.301E+00 0.880E-05 -.420E-04 0.316E-04
0.204E+03 -.337E+03 0.903E+02 -.196E+03 0.361E+03 -.649E+02 -.784E+01 -.249E+02 -.255E+02 0.453E-03 -.177E-04 0.313E-03
-----------------------------------------------------------------------------------------------
0.567E+01 0.328E+01 0.274E+02 -.284E-13 0.114E-12 0.853E-13 -.567E+01 -.329E+01 -.274E+02 0.104E-02 0.937E-03 -.192E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.78802 7.88944 7.83387 -0.051736 -0.034355 0.022745
8.89266 10.82279 5.86632 0.166378 0.088604 0.037852
5.87268 7.19937 8.08696 0.036288 -0.028454 0.014206
8.67546 6.27607 6.89917 -0.025732 0.005970 -0.023550
10.03866 11.61294 6.24386 0.093933 0.019864 -0.071552
8.46104 10.88277 4.48879 0.090596 -0.003858 -0.142602
8.92521 8.46960 9.62063 0.008000 0.013231 0.010992
10.38098 8.89528 9.43572 -0.014286 0.011542 0.019966
8.80793 7.34900 10.65694 0.018211 -0.000628 0.041550
5.60557 5.85367 8.52875 -0.120608 -0.062893 0.115913
4.86998 8.16265 8.51562 -0.118227 -0.086400 0.071295
10.08563 5.93642 7.00019 -0.018162 0.088065 0.030472
8.07246 5.63855 5.74344 -0.085210 0.079062 -0.035995
10.09028 11.63631 7.34388 0.087273 0.048325 -0.030177
10.96535 11.13866 5.87885 0.087178 0.113416 -0.050743
10.02090 12.66493 5.88401 0.026253 0.060420 -0.048498
8.40673 11.91086 4.06617 0.032270 0.038042 -0.010047
7.45173 10.44459 4.40370 0.095348 0.013070 0.009151
9.12754 10.28553 3.84109 0.031312 0.085682 -0.045133
6.49315 9.33939 6.21119 0.016318 -0.012646 0.148067
8.09868 10.97641 6.49016 0.098850 -0.160311 -0.045366
11.02050 8.04886 9.14410 -0.004425 0.012480 -0.029561
10.51785 9.69180 8.69246 -0.044799 0.013781 -0.031404
10.76839 9.26516 10.40280 0.026443 0.019431 -0.041456
9.23738 7.69764 11.61268 -0.016091 -0.061280 0.040250
9.37302 6.45228 10.35434 -0.024357 0.025337 0.000886
7.76949 7.04114 10.84809 -0.018522 0.018875 0.000300
8.33859 9.33746 9.96287 -0.015512 0.035213 0.006461
6.40736 5.17917 8.19821 0.006487 -0.085428 0.020593
5.51637 5.77540 9.63620 -0.027792 -0.095403 -0.012167
4.64955 5.49305 8.09861 0.012149 -0.070408 0.040203
3.87924 7.90749 8.09126 -0.022950 -0.061348 0.034528
5.13865 9.16633 8.16211 -0.052767 -0.080304 0.058805
4.75667 8.20140 9.62080 -0.070143 -0.061169 0.042203
10.53334 6.28994 7.94016 -0.061453 0.060958 -0.014656
10.18876 4.83234 6.98633 0.015602 0.031089 0.024042
10.70007 6.32356 6.15989 -0.021780 0.031018 0.009380
8.51941 5.96875 4.78176 -0.033698 0.007009 -0.007150
6.98904 5.82711 5.70906 -0.001465 0.025496 -0.015513
8.22456 4.54289 5.80910 -0.047434 -0.010370 -0.029333
6.93021 9.56653 7.05451 -0.051738 -0.030725 -0.114957
-----------------------------------------------------------------------------------
total drift: 0.001676 -0.010479 0.008386
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -214.3019602332 eV
energy without entropy= -214.3252966239 energy(sigma->0) = -214.30973903
d Force = 0.2926022E-01[ 0.252E-01, 0.333E-01] d Energy = 0.2939604E-01-0.136E-03
d Force =-0.1723913E+00[-0.151E+00,-0.194E+00] d Ewald =-0.1723798E+00-0.115E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.192E-01 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 5.3763
eigenvalue spectrum of G is 19.9600 19.9600 12.0365 12.0365 4.4899 4.4899 0.7599 0.7599 1.0110 1.0110
1.1960 0.9607 0.6414 0.6414 0.6906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1873961E-01 (-0.3228215E+00)
number of electron 97.9999969 magnetization
augmentation part 10.2568413 magnetization
free energy = -0.214320692356E+03 energy without entropy= -0.214343974347E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 2) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.4613164E-02 (-0.6017423E-02)
number of electron 97.9999969 magnetization
augmentation part 10.2553878 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9961
0.9961
free energy = -0.214325305520E+03 energy without entropy= -0.214348704787E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 3) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1004629E-03 (-0.9610612E-03)
number of electron 97.9999969 magnetization
augmentation part 10.2557091 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8035
1.1851 0.4219
free energy = -0.214325405983E+03 energy without entropy= -0.214348888593E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 4) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.4214637E-03 (-0.1347828E-02)
number of electron 97.9999969 magnetization
augmentation part 10.2555407 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0955
2.0363 1.0182 0.2321
free energy = -0.214324984519E+03 energy without entropy= -0.214348660689E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 5) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.3909949E-04 (-0.1115279E-03)
number of electron 97.9999969 magnetization
augmentation part 10.2556224 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1483
2.3037 1.0279 1.0279 0.2338
free energy = -0.214325023618E+03 energy without entropy= -0.214348341985E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 6) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.7675750E-04 (-0.1850998E-04)
number of electron 97.9999969 magnetization
augmentation part 10.2556758 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1207
2.3241 0.2340 1.1434 1.1434 0.7585
free energy = -0.214325100376E+03 energy without entropy= -0.214348396796E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 7) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.4952938E-05 (-0.9867221E-06)
number of electron 97.9999969 magnetization
augmentation part 10.2556758 magnetization
free energy = -0.214325105329E+03 energy without entropy= -0.214348407446E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.5156 2 -71.9294 3 -72.0279 4 -72.5070 5 -58.1443
6 -58.1763 7 -58.5764 8 -58.1092 9 -58.1684 10 -58.1873
11 -57.9824 12 -58.5692 13 -58.4673 14 -41.1315 15 -40.8877
16 -40.7310 17 -40.7585 18 -41.1576 19 -40.8943 20 -43.5411
21 -41.8408 22 -41.3930 23 -41.3489 24 -41.3295 25 -41.3804
26 -41.4109 27 -41.4371 28 -41.5534 29 -41.0694 30 -40.8081
31 -40.8731 32 -40.7770 33 -40.7521 34 -40.6968 35 -41.5127
36 -41.2300 37 -41.0840 38 -41.0388 39 -41.3320 40 -41.1466
41 -79.0640
E-fermi : -3.8133 XC(G=0): -1.3240 alpha+bet : -0.6947
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3107 2.00000
2 -25.1181 2.00000
3 -25.0508 2.00000
4 -24.9515 2.00000
5 -24.8952 2.00000
6 -22.8311 2.00000
7 -21.4958 2.00000
8 -21.4647 2.00000
9 -21.0073 2.00000
10 -19.1296 2.00000
11 -16.8111 2.00000
12 -16.6420 2.00000
13 -16.5763 2.00000
14 -16.4716 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 12.14920 12.14920 12.14920
Ewald 2561.09021 2627.74357 1669.22122 500.22989 -397.41106 -3.49420
Hartree 3793.33329 4009.51833 3115.61723 463.81583 -415.65022 -69.91271
E(xc) -383.74454 -384.40472 -384.51495 0.09387 0.17787 0.14060
Local -7405.68837 -7707.17602 -5841.49090 -967.85083 826.61938 82.40937
n-local -107.79782 -113.52468 -115.91014 -1.10291 2.92261 3.45617
augment 191.84214 193.13260 191.40244 -0.02728 -0.98354 -1.24145
Kinetic 1335.76758 1358.83098 1350.19051 7.97528 -17.16609 -12.86046
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0483201 -3.7307363 -3.3353950 3.1338551 -1.4910567 -1.5026857
in kB -1.4470961 -1.7710522 -1.5833761 1.4877012 -0.7078333 -0.7133538
external PRESSURE = -1.6005081 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.851E+02 -.249E+02 -.335E+02 0.852E+02 0.246E+02 0.389E+02 -.140E+00 0.238E+00 -.537E+01 -.566E-02 0.106E-01 -.212E-02
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0.792E+02 0.548E+02 0.167E+02 -.839E+02 -.567E+02 -.188E+02 0.462E+01 0.177E+01 0.211E+01 -.233E-03 0.359E-03 0.985E-03
0.951E+02 0.202E+01 0.169E+02 -.999E+02 -.327E+01 -.189E+02 0.480E+01 0.118E+01 0.209E+01 -.428E-03 -.131E-03 0.729E-03
0.491E+02 -.761E+02 0.103E+00 -.477E+02 0.812E+02 -.192E+01 -.144E+01 -.523E+01 0.188E+01 -.599E-03 0.774E-03 0.543E-04
0.488E+02 -.172E+02 -.815E+02 -.495E+02 0.174E+02 0.868E+02 0.557E+00 -.235E+00 -.522E+01 -.948E-03 -.369E-03 0.709E-04
-.715E+02 0.152E+02 -.436E+02 0.738E+02 -.135E+02 0.483E+02 -.233E+01 -.172E+01 -.474E+01 -.130E-03 0.317E-03 0.211E-03
-.420E+02 0.870E+02 0.353E+01 0.425E+02 -.922E+02 -.355E+01 -.539E+00 0.533E+01 0.408E-01 0.146E-03 -.328E-03 0.260E-03
-.737E+02 -.652E-01 0.583E+02 0.766E+02 0.195E+01 -.623E+02 -.298E+01 -.185E+01 0.403E+01 0.386E-04 0.557E-03 -.113E-03
-.211E+02 0.848E+01 0.916E+02 0.232E+02 -.690E+01 -.962E+02 -.213E+01 -.156E+01 0.463E+01 -.822E-03 0.560E-03 0.218E-03
0.694E+02 0.274E+02 0.499E+02 -.749E+02 -.265E+02 -.501E+02 0.554E+01 -.892E+00 0.205E+00 0.677E-04 0.716E-03 -.660E-04
-.214E+01 0.920E+02 0.275E+02 0.279E+01 -.973E+02 -.272E+02 -.702E+00 0.530E+01 -.308E+00 -.640E-03 0.414E-03 -.189E-03
0.203E+03 -.339E+03 0.912E+02 -.195E+03 0.365E+03 -.660E+02 -.796E+01 -.254E+02 -.253E+02 0.100E-01 -.779E-02 0.880E-02
-----------------------------------------------------------------------------------------------
0.581E+01 0.394E+01 0.268E+02 -.568E-13 -.114E-12 -.568E-13 -.578E+01 -.396E+01 -.268E+02 -.210E-01 0.162E-01 -.705E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.78285 7.88721 7.83883 0.014166 -0.095331 0.075664
8.90457 10.82468 5.86247 0.074143 0.028932 -0.033945
5.86925 7.19560 8.09075 -0.043681 -0.060580 0.060377
8.67255 6.28056 6.89639 -0.032400 0.013971 -0.020157
10.04742 11.61668 6.24004 0.078511 0.086092 -0.036058
8.46777 10.88397 4.48394 0.074618 0.037100 -0.049297
8.92443 8.47152 9.62057 -0.010934 0.009339 0.023040
10.37952 8.89640 9.43451 0.006717 0.016482 -0.019336
8.80733 7.35044 10.65658 -0.013473 0.004908 0.033250
5.60146 5.84817 8.53356 0.008949 -0.064197 0.021583
4.86271 8.15643 8.52120 -0.033259 -0.066469 0.041310
10.08247 5.94186 7.00060 -0.032450 0.040336 -0.004118
8.06889 5.64220 5.74159 -0.018325 0.009157 -0.015280
10.09655 11.64007 7.34054 0.095675 0.047434 -0.039111
10.97737 11.14896 5.87645 0.091083 0.097981 -0.061025
10.02341 12.66996 5.88207 0.037984 0.045834 -0.045123
8.40900 11.91323 4.06514 0.036150 0.036718 -0.016635
7.45847 10.44505 4.40356 0.097350 0.009974 0.010986
9.13102 10.29008 3.83250 0.062967 0.060967 -0.059983
6.49857 9.32510 6.22108 -0.043856 -0.000138 0.056880
8.10891 10.97065 6.48720 0.129794 -0.158500 -0.053691
11.01900 8.04982 9.14134 -0.014210 0.023346 -0.022740
10.51580 9.69300 8.69025 -0.046216 0.001383 -0.017554
10.76850 9.26620 10.40046 0.029771 0.023943 -0.029639
9.23609 7.69483 11.61384 -0.012053 -0.052982 0.041601
9.37082 6.45442 10.35051 -0.015937 0.012040 0.004622
7.76777 7.04303 10.84490 -0.005699 0.018467 0.007228
8.33723 9.34028 9.96098 -0.005599 0.023185 0.012052
6.40649 5.17524 8.20049 -0.041244 -0.054893 0.044494
5.51394 5.76754 9.63884 -0.034523 -0.086915 0.038650
4.64864 5.48576 8.10162 -0.025299 -0.072806 0.026931
3.87446 7.90097 8.09444 -0.051387 -0.070633 0.026069
5.13149 9.16044 8.16832 -0.058854 -0.070710 0.060119
4.74884 8.19525 9.62592 -0.069334 -0.066243 0.045429
10.52790 6.29653 7.93996 -0.049256 0.072347 0.010874
10.18723 4.83704 6.98842 0.009944 0.051276 0.025311
10.69836 6.32716 6.16072 -0.020903 0.038199 0.005557
8.51658 5.96956 4.77972 -0.031661 0.016902 -0.016795
6.98691 5.82965 5.70697 -0.048723 0.037332 -0.016259
8.22159 4.54512 5.80885 -0.056469 0.028990 -0.033369
6.93693 9.56289 7.05853 -0.032077 0.027761 -0.081914
-----------------------------------------------------------------------------------
total drift: 0.009585 -0.005986 0.020857
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -214.3251053287 eV
energy without entropy= -214.3484074462 energy(sigma->0) = -214.33287270
d Force = 0.2311971E-01[ 0.212E-01, 0.251E-01] d Energy = 0.2314510E-01-0.254E-04
d Force = 0.3180232E+01[ 0.320E+01, 0.316E+01] d Ewald = 0.3180188E+01 0.443E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.140E-01 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 5.2011
eigenvalue spectrum of G is 18.4658 14.1094 14.1094 7.6777 7.7243 7.7243 0.8044 0.8044 1.1717 1.1717
0.9538 0.9538 1.0050 0.6702 0.6702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 1) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1803625E-01 (-0.2749243E+00)
number of electron 97.9999961 magnetization
augmentation part 10.2539387 magnetization
free energy = -0.214343136628E+03 energy without entropy= -0.214366495422E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 2) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.4559041E-02 (-0.6199489E-02)
number of electron 97.9999961 magnetization
augmentation part 10.2553014 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6421
0.6421
free energy = -0.214347695669E+03 energy without entropy= -0.214371332603E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 3) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.5349242E-04 (-0.2824508E-02)
number of electron 97.9999961 magnetization
augmentation part 10.2549876 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7198
1.1845 0.2551
free energy = -0.214347749161E+03 energy without entropy= -0.214371844703E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 4) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.9216872E-03 (-0.4483594E-03)
number of electron 97.9999961 magnetization
augmentation part 10.2553992 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1478
2.1017 1.1017 0.2400
free energy = -0.214346827474E+03 energy without entropy= -0.214370084819E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 5) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.3353638E-03 (-0.8550002E-04)
number of electron 97.9999961 magnetization
augmentation part 10.2553219 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1614
2.2212 1.1666 1.0177 0.2403
free energy = -0.214347162838E+03 energy without entropy= -0.214370422482E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 6) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.1217268E-04 (-0.1220886E-04)
number of electron 97.9999961 magnetization
augmentation part 10.2552128 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1984
2.3281 0.2403 0.8450 1.2894 1.2894
free energy = -0.214347175011E+03 energy without entropy= -0.214370442089E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 7) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.3078486E-05 (-0.1848009E-05)
number of electron 97.9999961 magnetization
augmentation part 10.2552128 magnetization
free energy = -0.214347178089E+03 energy without entropy= -0.214370441255E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.5247 2 -71.9324 3 -72.0309 4 -72.5128 5 -58.1479
6 -58.1716 7 -58.5876 8 -58.1140 9 -58.1766 10 -58.1930
11 -57.9861 12 -58.5725 13 -58.4707 14 -41.1238 15 -40.8833
16 -40.7500 17 -40.7639 18 -41.1570 19 -40.8974 20 -43.5159
21 -41.8629 22 -41.4046 23 -41.3633 24 -41.3326 25 -41.3940
26 -41.4193 27 -41.4546 28 -41.5596 29 -41.0968 30 -40.8063
31 -40.8630 32 -40.7749 33 -40.7570 34 -40.7014 35 -41.5160
36 -41.2304 37 -41.0857 38 -41.0410 39 -41.3184 40 -41.1563
41 -79.0407
E-fermi : -3.8157 XC(G=0): -1.3253 alpha+bet : -0.6947
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2953 2.00000
2 -25.1262 2.00000
3 -25.0587 2.00000
4 -24.9594 2.00000
5 -24.9033 2.00000
6 -22.8139 2.00000
7 -21.5017 2.00000
8 -21.4689 2.00000
9 -21.0039 2.00000
10 -19.1348 2.00000
11 -16.8178 2.00000
12 -16.6453 2.00000
13 -16.5887 2.00000
14 -16.4756 2.00000
15 -14.6020 2.00000
16 -14.4749 2.00000
17 -14.0135 2.00000
18 -13.8287 2.00000
19 -11.9801 2.00000
20 -11.2617 2.00000
21 -10.9637 2.00000
22 -10.6393 2.00000
23 -10.5267 2.00000
24 -10.3777 2.00000
25 -10.1831 2.00000
26 -10.1397 2.00000
27 -10.0098 2.00000
28 -9.9572 2.00000
29 -9.9412 2.00000
30 -9.9128 2.00000
31 -9.5326 2.00000
32 -9.0165 2.00000
33 -8.8614 2.00000
34 -8.7555 2.00000
35 -8.6576 2.00000
36 -8.4953 2.00000
37 -8.3507 2.00000
38 -8.1640 2.00000
39 -8.0639 2.00000
40 -8.0103 2.00000
41 -7.9287 2.00000
42 -7.8966 2.00000
43 -7.2442 2.00000
44 -6.5858 2.00000
45 -6.2155 2.00000
46 -5.7175 2.00000
47 -4.4555 2.00006
48 -3.9886 2.00957
49 -3.9798 1.99037
50 -1.2488 -0.00000
51 -0.3602 -0.00000
52 -0.0538 -0.00000
53 0.0928 -0.00000
54 0.1887 -0.00000
55 0.3458 -0.00000
56 0.3955 -0.00000
57 0.6211 -0.00000
58 0.6633 -0.00000
59 0.7029 -0.00000
60 0.8043 -0.00000
61 0.8268 -0.00000
62 0.9404 -0.00000
63 1.0349 -0.00000
64 1.0897 -0.00000
65 1.1296 -0.00000
66 1.1712 -0.00000
67 1.2634 -0.00000
68 1.3123 -0.00000
69 1.3491 -0.00000
70 1.4476 -0.00000
71 1.4716 -0.00000
72 1.5983 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-24.641 0.021 0.012 0.026 0.016 7.357 -0.010 -0.006
0.021 -24.715 0.017 -0.011 -0.020 -0.010 7.393 -0.008
0.012 0.017 -24.717 0.013 -0.021 -0.006 -0.008 7.394
0.026 -0.011 0.013 -24.668 0.021 -0.012 0.005 -0.006
0.016 -0.020 -0.021 0.021 -24.643 -0.007 0.009 0.010
7.357 -0.010 -0.006 -0.012 -0.007 2.507 0.005 0.002
-0.010 7.393 -0.008 0.005 0.009 0.005 2.493 0.003
-0.006 -0.008 7.394 -0.006 0.010 0.002 0.003 2.495
-0.012 0.005 -0.006 7.371 -0.010 0.005 -0.001 0.003
-0.007 0.009 0.010 -0.010 7.358 0.001 -0.005 -0.005
-0.000 0.002 -0.000 0.002 0.002 0.004 -0.002 0.008
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0.002 0.001 -0.001 -0.013 0.003 -0.001 -0.004 -0.003
total augmentation occupancy for first ion, spin component: 1
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-0.000 2.003 0.000 0.000 -0.001 -0.000 0.015 0.002 -0.001 -0.001 0.004 0.005 -0.038 0.009 0.101 0.024
-0.000 0.000 2.003 0.001 -0.001 0.000 0.002 0.013 0.004 -0.002 0.001 -0.005 0.038 0.122 0.094 -0.021
0.000 0.000 0.001 2.003 0.000 0.002 -0.001 0.004 0.016 -0.000 0.002 0.003 0.101 0.070 0.104 -0.061
0.001 -0.001 -0.001 0.000 2.002 0.009 -0.001 -0.002 -0.000 0.015 0.006 0.003 -0.020 0.070 -0.075 0.014
0.017 -0.000 0.000 0.002 0.009 0.116 -0.001 0.012 0.011 0.072 -0.009 -0.007 -0.066 0.309 -0.190 0.024
-0.000 0.015 0.002 -0.001 -0.001 -0.001 0.079 0.012 -0.010 0.009 0.042 0.002 -0.300 0.029 0.274 0.100
0.000 0.002 0.013 0.004 -0.002 0.012 0.012 0.056 0.019 0.008 -0.015 -0.009 0.101 0.142 0.275 -0.023
0.002 -0.001 0.004 0.016 -0.000 0.011 -0.010 0.019 0.094 -0.002 0.035 0.000 0.284 0.166 0.101 -0.084
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0.002 0.004 0.001 0.002 0.006 -0.009 0.042 -0.015 0.035 0.030 1.709 0.092 -0.083 0.156 -0.052 0.045
-0.003 0.005 -0.005 0.003 0.003 -0.007 0.002 -0.009 0.000 -0.004 0.092 0.011 -0.017 -0.024 -0.043 0.005
-0.013 -0.038 0.038 0.101 -0.020 -0.066 -0.300 0.101 0.284 -0.090 -0.083 -0.017 3.822 0.374 -0.295 -1.248
0.101 0.009 0.122 0.070 0.070 0.309 0.029 0.142 0.166 0.212 0.156 -0.024 0.374 3.119 0.273 -0.119
-0.072 0.101 0.094 0.104 -0.075 -0.190 0.274 0.275 0.101 -0.223 -0.052 -0.043 -0.295 0.273 4.065 0.156
0.011 0.024 -0.021 -0.061 0.014 0.024 0.100 -0.023 -0.084 0.034 0.045 0.005 -1.248 -0.119 0.156 0.429
-0.061 -0.006 -0.074 -0.040 -0.043 -0.090 -0.012 -0.045 -0.048 -0.066 -0.036 0.007 -0.119 -0.881 -0.085 0.038
0.043 -0.061 -0.057 -0.061 0.047 0.061 -0.083 -0.081 -0.021 0.073 0.058 0.016 0.155 -0.084 -1.264 -0.067
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.14920 12.14920 12.14920
Ewald 2560.06837 2616.18766 1671.03854 507.92668 -390.25078 -6.10903
Hartree 3791.69470 4000.00017 3115.81618 468.65739 -411.25096 -71.99055
E(xc) -383.74081 -384.40665 -384.50762 0.10496 0.18733 0.13989
Local -7403.02179 -7685.99954 -5843.54855 -979.97428 815.14915 86.98053
n-local -107.83784 -113.70579 -115.91573 -0.93483 3.06936 3.41638
augment 191.80887 193.13481 191.38725 -0.07906 -1.02258 -1.22966
Kinetic 1335.74460 1358.76785 1350.27709 7.38325 -17.22926 -12.77094
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1346864 -3.8722988 -3.3036281 3.0841026 -1.3477470 -1.5633858
in kB -1.4880959 -1.8382546 -1.5682957 1.4640827 -0.6398014 -0.7421693
external PRESSURE = -1.6315487 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.818E+02 -.269E+02 -.347E+02 0.820E+02 0.267E+02 0.401E+02 -.201E+00 0.266E+00 -.539E+01 0.424E-02 -.205E-01 0.124E-01
-.459E+02 -.787E+02 0.547E+02 0.504E+02 0.573E+02 -.496E+02 -.429E+01 0.214E+02 -.519E+01 0.952E-02 -.570E-03 -.377E-02
0.236E+03 0.894E+02 0.134E+02 -.230E+03 -.871E+02 -.285E+02 -.556E+01 -.228E+01 0.152E+02 0.486E-03 -.474E-02 0.357E-02
-.871E+02 0.181E+03 0.820E+02 0.795E+02 -.180E+03 -.700E+02 0.765E+01 -.960E+00 -.120E+02 0.106E-02 -.158E-02 0.177E-02
-.167E+03 -.162E+03 -.439E+01 0.169E+03 0.164E+03 0.456E+01 -.206E+01 -.178E+01 -.152E+00 0.613E-02 0.249E-02 -.202E-02
0.302E+02 -.723E+02 0.223E+03 -.305E+02 0.729E+02 -.226E+03 0.399E+00 -.511E+00 0.259E+01 0.532E-02 0.893E-03 -.452E-02
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0.151E+03 0.236E+03 -.794E+02 -.152E+03 -.239E+03 0.804E+02 0.690E+00 0.270E+01 -.943E+00 0.164E-02 0.874E-03 0.909E-03
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0.458E+02 0.173E+03 0.222E+03 -.471E+02 -.174E+03 -.225E+03 0.118E+01 0.148E+01 0.272E+01 0.452E-03 -.422E-03 0.216E-02
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0.905E+01 -.693E+02 0.537E+02 -.933E+01 0.742E+02 -.557E+02 0.308E+00 -.486E+01 0.199E+01 0.929E-03 0.492E-03 -.110E-02
0.619E+02 0.367E+01 0.495E+02 -.668E+02 -.583E+01 -.499E+02 0.498E+01 0.217E+01 0.442E+00 0.372E-04 -.436E-03 -.114E-02
-.377E+02 0.207E+02 0.727E+02 0.410E+02 -.236E+02 -.761E+02 -.327E+01 0.297E+01 0.324E+01 0.786E-03 0.292E-04 -.794E-03
0.758E+02 -.805E+01 0.107E+03 -.795E+02 0.615E+01 -.114E+03 0.368E+01 0.190E+01 0.690E+01 -.386E-03 -.146E-02 0.566E-05
0.509E+02 -.561E+02 -.333E+02 -.567E+02 0.565E+02 0.379E+02 0.578E+01 -.577E+00 -.458E+01 0.517E-03 -.203E-03 0.643E-03
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-.491E+02 -.590E+02 0.162E+02 0.498E+02 0.631E+02 -.201E+02 -.728E+00 -.402E+01 0.377E+01 0.460E-03 -.807E-03 0.862E-03
-.538E+02 -.360E+02 -.696E+02 0.558E+02 0.379E+02 0.742E+02 -.194E+01 -.181E+01 -.467E+01 0.772E-04 -.422E-03 0.301E-03
-.282E+02 -.650E+01 -.896E+02 0.303E+02 0.809E+01 0.944E+02 -.209E+01 -.163E+01 -.471E+01 -.648E-04 -.341E-03 -.142E-03
-.440E+02 0.719E+02 -.309E+02 0.468E+02 -.763E+02 0.295E+02 -.277E+01 0.446E+01 0.147E+01 -.207E-04 -.210E-03 0.516E-04
0.497E+02 0.316E+02 -.641E+02 -.550E+02 -.331E+02 0.651E+02 0.519E+01 0.157E+01 -.985E+00 0.369E-03 -.310E-03 0.157E-03
0.261E+02 -.766E+02 -.617E+02 -.290E+02 0.810E+02 0.634E+02 0.290E+01 -.434E+01 -.168E+01 0.382E-03 -.794E-03 0.834E-03
-.964E+01 0.870E+02 0.151E+01 0.137E+02 -.906E+02 -.319E+01 -.407E+01 0.345E+01 0.170E+01 0.923E-04 0.220E-03 0.469E-03
0.318E+02 0.419E+02 -.803E+02 -.323E+02 -.424E+02 0.855E+02 0.434E+00 0.403E+00 -.523E+01 0.358E-03 -.336E-04 -.120E-03
0.791E+02 0.548E+02 0.167E+02 -.836E+02 -.566E+02 -.188E+02 0.460E+01 0.177E+01 0.210E+01 0.487E-03 0.556E-04 0.436E-03
0.949E+02 0.210E+01 0.170E+02 -.997E+02 -.336E+01 -.190E+02 0.479E+01 0.119E+01 0.210E+01 0.148E-03 -.877E-03 0.614E-03
0.489E+02 -.760E+02 0.195E+00 -.475E+02 0.812E+02 -.202E+01 -.144E+01 -.524E+01 0.188E+01 -.278E-03 -.123E-02 0.806E-03
0.489E+02 -.171E+02 -.814E+02 -.495E+02 0.173E+02 0.867E+02 0.570E+00 -.231E+00 -.523E+01 0.115E-03 -.936E-03 0.276E-03
-.715E+02 0.151E+02 -.435E+02 0.738E+02 -.133E+02 0.482E+02 -.232E+01 -.173E+01 -.473E+01 -.285E-03 -.922E-04 0.454E-03
-.422E+02 0.869E+02 0.344E+01 0.427E+02 -.922E+02 -.345E+01 -.556E+00 0.533E+01 0.293E-01 -.193E-03 0.769E-04 0.425E-03
-.737E+02 -.116E+00 0.583E+02 0.766E+02 0.201E+01 -.623E+02 -.298E+01 -.185E+01 0.403E+01 -.186E-03 -.298E-03 0.594E-03
-.211E+02 0.840E+01 0.916E+02 0.232E+02 -.682E+01 -.962E+02 -.213E+01 -.156E+01 0.464E+01 0.263E-04 -.477E-03 0.546E-03
0.693E+02 0.272E+02 0.499E+02 -.748E+02 -.263E+02 -.501E+02 0.551E+01 -.896E+00 0.206E+00 0.404E-03 -.374E-03 0.444E-03
-.205E+01 0.920E+02 0.276E+02 0.270E+01 -.973E+02 -.273E+02 -.693E+00 0.532E+01 -.305E+00 0.140E-03 0.213E-03 0.398E-03
0.201E+03 -.338E+03 0.902E+02 -.193E+03 0.363E+03 -.650E+02 -.800E+01 -.256E+02 -.252E+02 -.144E-02 -.630E-02 0.331E-02
-----------------------------------------------------------------------------------------------
0.596E+01 0.438E+01 0.264E+02 -.284E-12 -.341E-12 -.256E-12 -.599E+01 -.432E+01 -.264E+02 0.368E-01 -.514E-01 0.302E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.78112 7.88045 7.84722 -0.064763 0.055711 -0.022595
8.91400 10.82692 5.85785 0.170122 0.008029 -0.123903
5.86674 7.19081 8.09558 -0.049613 -0.055128 0.059203
8.67015 6.28210 6.89388 -0.025407 0.016748 0.002158
10.05386 11.62278 6.23586 0.095060 0.030881 0.013923
8.47419 10.88676 4.48012 0.078518 0.039793 -0.015007
8.92424 8.47255 9.62270 0.001077 0.015350 0.040265
10.37937 8.89777 9.43268 -0.031416 -0.000326 0.027030
8.80640 7.35117 10.65895 0.012205 0.007530 -0.008857
5.60033 5.84187 8.53669 -0.094141 -0.024913 0.048001
4.85824 8.15106 8.52573 -0.038404 -0.101371 0.025448
10.07990 5.94554 7.00057 -0.016103 0.036935 0.005557
8.06665 5.64365 5.73996 -0.092502 0.047095 -0.027447
10.10581 11.64491 7.33748 0.081003 0.049754 -0.075883
10.98619 11.15900 5.87214 0.081182 0.096378 -0.062859
10.02755 12.67457 5.87865 0.024962 0.086476 -0.054666
8.41223 11.91639 4.06377 0.033397 0.043566 -0.020812
7.46629 10.44568 4.40435 0.078245 0.005086 -0.000238
9.13630 10.29546 3.82637 0.076122 0.049430 -0.074106
6.49743 9.31756 6.22470 -0.058299 0.008282 0.041176
8.12015 10.95843 6.48287 0.026270 -0.134880 0.039987
11.01761 8.05142 9.13884 -0.000097 0.008997 -0.028334
10.51215 9.69335 8.68842 -0.038015 0.025934 -0.040744
10.76993 9.26800 10.39808 0.028695 0.023365 -0.037566
9.23499 7.69072 11.61710 -0.004743 -0.036704 0.056232
9.36908 6.45588 10.34886 -0.018463 0.007658 0.015568
7.76678 7.04500 10.84370 -0.029570 0.006358 0.021962
8.33608 9.34230 9.95971 0.002146 0.014101 0.017939
6.40366 5.17067 8.20387 0.014637 -0.095723 0.021746
5.51095 5.75974 9.64216 -0.027624 -0.084839 0.026070
4.64631 5.47829 8.10439 0.014273 -0.052845 0.037176
3.87053 7.89433 8.09705 -0.034566 -0.067766 0.030854
5.12615 9.15488 8.17322 -0.048912 -0.052717 0.053944
4.74208 8.18899 9.62997 -0.065527 -0.065281 0.050605
10.52268 6.30332 7.94040 -0.049072 0.065399 0.000845
10.18799 4.84105 6.99079 0.006731 0.048162 0.024630
10.69645 6.33107 6.16140 -0.020542 0.039054 0.003796
8.51351 5.97109 4.77795 -0.025905 0.018407 -0.018940
6.98323 5.83290 5.70517 0.003376 0.026386 -0.013627
8.21700 4.54735 5.80652 -0.047751 -0.003202 -0.027810
6.93478 9.56777 7.05891 0.053414 -0.105171 -0.010720
-----------------------------------------------------------------------------------
total drift: 0.012757 0.005705 0.010356
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -214.3471780891 eV
energy without entropy= -214.3704412555 energy(sigma->0) = -214.35493248
d Force = 0.2211325E-01[ 0.197E-01, 0.245E-01] d Energy = 0.2207276E-01 0.405E-04
d Force = 0.1076055E+02[ 0.108E+02, 0.108E+02] d Ewald = 0.1076041E+02 0.145E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.150E-01 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 4.4945
eigenvalue spectrum of G is 16.4575 16.4575 10.2193 10.2193 2.8037 2.8037 1.1944 1.1944 0.9915 0.9915
1.0700 1.0700 0.6935 0.6935 0.5578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1574731E-01 (-0.2448079E+00)
number of electron 97.9999957 magnetization
augmentation part 10.2554038 magnetization
free energy = -0.214362922321E+03 energy without entropy= -0.214386186103E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 2) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.3504416E-02 (-0.4688570E-02)
number of electron 97.9999957 magnetization
augmentation part 10.2545520 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9892
0.9892
free energy = -0.214366426737E+03 energy without entropy= -0.214389684466E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 3) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1172604E-03 (-0.5543096E-03)
number of electron 97.9999957 magnetization
augmentation part 10.2545375 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7855
1.1422 0.4289
free energy = -0.214366543997E+03 energy without entropy= -0.214390214721E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 4) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.3512628E-03 (-0.9229196E-03)
number of electron 97.9999957 magnetization
augmentation part 10.2548691 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1221
2.0916 1.0407 0.2339
free energy = -0.214366192734E+03 energy without entropy= -0.214389540358E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 5) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2975175E-04 (-0.1706477E-03)
number of electron 97.9999957 magnetization
augmentation part 10.2547841 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1660
2.3068 1.0613 1.0613 0.2345
free energy = -0.214366222486E+03 energy without entropy= -0.214389475555E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 6) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.6423866E-04 (-0.1502613E-04)
number of electron 97.9999957 magnetization
augmentation part 10.2548023 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0889
2.3144 1.1397 1.1397 0.2345 0.6164
free energy = -0.214366286725E+03 energy without entropy= -0.214389540728E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 7) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.2600640E-05 (-0.7945607E-06)
number of electron 97.9999957 magnetization
augmentation part 10.2548023 magnetization
free energy = -0.214366289325E+03 energy without entropy= -0.214389541016E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.5252 2 -71.9331 3 -72.0352 4 -72.5123 5 -58.1483
6 -58.1688 7 -58.5881 8 -58.1163 9 -58.1799 10 -58.1955
11 -57.9956 12 -58.5732 13 -58.4716 14 -41.1384 15 -40.8732
16 -40.7433 17 -40.7568 18 -41.1508 19 -40.8823 20 -43.5090
21 -41.8423 22 -41.4042 23 -41.3521 24 -41.3410 25 -41.3895
26 -41.4287 27 -41.4509 28 -41.5637 29 -41.0728 30 -40.8079
31 -40.8786 32 -40.7772 33 -40.7595 34 -40.6935 35 -41.5196
36 -41.2312 37 -41.0846 38 -41.0389 39 -41.3409 40 -41.1456
41 -79.0564
E-fermi : -3.8167 XC(G=0): -1.3271 alpha+bet : -0.6947
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3027 2.00000
2 -25.1275 2.00000
3 -25.0592 2.00000
4 -24.9610 2.00000
5 -24.9043 2.00000
6 -22.8155 2.00000
7 -21.4962 2.00000
8 -21.4596 2.00000
9 -21.0177 2.00000
10 -19.1401 2.00000
11 -16.8224 2.00000
12 -16.6425 2.00000
13 -16.5902 2.00000
14 -16.4789 2.00000
15 -14.6030 2.00000
16 -14.4645 2.00000
17 -14.0138 2.00000
18 -13.8314 2.00000
19 -11.9845 2.00000
20 -11.2555 2.00000
21 -10.9659 2.00000
22 -10.6430 2.00000
23 -10.5251 2.00000
24 -10.3759 2.00000
25 -10.1833 2.00000
26 -10.1453 2.00000
27 -10.0066 2.00000
28 -9.9585 2.00000
29 -9.9424 2.00000
30 -9.9177 2.00000
31 -9.5385 2.00000
32 -9.0217 2.00000
33 -8.8615 2.00000
34 -8.7541 2.00000
35 -8.6504 2.00000
36 -8.4986 2.00000
37 -8.3613 2.00000
38 -8.1642 2.00000
39 -8.0582 2.00000
40 -8.0113 2.00000
41 -7.9307 2.00000
42 -7.8919 2.00000
43 -7.2460 2.00000
44 -6.5947 2.00000
45 -6.2162 2.00000
46 -5.7354 2.00000
47 -4.4532 2.00007
48 -3.9888 2.00774
49 -3.9817 1.99219
50 -1.2302 -0.00000
51 -0.3594 -0.00000
52 -0.0602 -0.00000
53 0.0924 -0.00000
54 0.1871 -0.00000
55 0.3463 -0.00000
56 0.3972 -0.00000
57 0.6253 -0.00000
58 0.6631 -0.00000
59 0.7004 -0.00000
60 0.7988 -0.00000
61 0.8200 -0.00000
62 0.9375 -0.00000
63 1.0344 -0.00000
64 1.0883 -0.00000
65 1.1334 -0.00000
66 1.1691 -0.00000
67 1.2622 -0.00000
68 1.3058 -0.00000
69 1.3510 -0.00000
70 1.4453 -0.00000
71 1.4678 -0.00000
72 1.5999 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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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0.021 -24.714 0.017 -0.011 -0.020 -0.010 7.392 -0.008
0.012 0.017 -24.717 0.013 -0.020 -0.006 -0.008 7.394
0.026 -0.011 0.013 -24.669 0.021 -0.012 0.005 -0.006
0.016 -0.020 -0.020 0.021 -24.644 -0.007 0.009 0.010
7.357 -0.010 -0.006 -0.012 -0.007 2.507 0.005 0.002
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.14920 12.14920 12.14920
Ewald 2558.80104 2610.83932 1673.79599 513.73266 -387.91141 -7.16358
Hartree 3790.89829 3994.49405 3118.08703 473.86281 -409.19903 -73.74039
E(xc) -383.72502 -384.38365 -384.48833 0.10610 0.18842 0.14267
Local -7400.92939 -7675.13861 -5848.77094 -990.80414 810.67412 89.93346
n-local -107.86131 -113.60100 -115.83193 -0.94168 3.07599 3.42572
augment 191.81660 193.11951 191.39675 -0.07779 -1.02281 -1.24369
Kinetic 1335.53604 1358.59420 1350.30805 7.05640 -17.17953 -12.80672
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3145452 -3.9269706 -3.3541861 2.9343603 -1.3742572 -1.4525393
in kB -1.5734783 -1.8642084 -1.5922966 1.3929972 -0.6523863 -0.6895483
external PRESSURE = -1.6766611 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.793E+02 -.257E+02 -.370E+02 0.794E+02 0.255E+02 0.424E+02 -.262E+00 0.206E+00 -.533E+01 0.349E-02 0.106E-03 0.117E-02
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0.200E+03 -.339E+03 0.912E+02 -.192E+03 0.365E+03 -.663E+02 -.820E+01 -.258E+02 -.250E+02 0.119E-01 -.124E-01 0.124E-01
-----------------------------------------------------------------------------------------------
0.627E+01 0.466E+01 0.260E+02 -.341E-12 -.171E-12 -.426E-13 -.628E+01 -.464E+01 -.260E+02 0.202E-01 -.167E-01 0.163E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.77904 7.87727 7.85218 -0.086517 0.031026 -0.007786
8.92354 10.82661 5.85308 0.142953 0.035721 -0.048894
5.86234 7.18653 8.10030 0.004837 -0.041344 0.031968
8.66775 6.28529 6.89210 -0.040287 0.007343 -0.015482
10.06095 11.62741 6.23363 0.078302 0.019005 -0.075246
8.48023 10.88906 4.47723 0.087103 0.030325 -0.048375
8.92342 8.47397 9.62374 0.003095 0.012058 0.034911
10.37803 8.89863 9.43204 -0.016001 0.022915 -0.035936
8.80579 7.35219 10.65841 -0.020273 0.008729 0.040539
5.59665 5.83790 8.53987 0.025486 -0.105544 0.037504
4.85376 8.14452 8.52931 -0.063424 -0.033628 0.055309
10.07733 5.94957 7.00069 -0.019036 0.038719 -0.001720
8.06252 5.64649 5.73825 0.016711 0.004613 -0.010201
10.11203 11.64842 7.33360 0.081829 0.051577 -0.026971
10.99615 11.16788 5.86881 0.053734 0.106706 -0.050895
10.03028 12.67996 5.87600 0.023179 0.059024 -0.040855
8.41458 11.91944 4.06217 0.036050 0.034560 -0.011962
7.47296 10.44611 4.40464 0.076213 0.005788 -0.005390
9.14090 10.29941 3.81890 0.061881 0.065754 -0.055768
6.49820 9.30910 6.23000 -0.031709 0.038485 0.097999
8.12858 10.95158 6.48086 0.082354 -0.141541 -0.000111
11.01628 8.05248 9.13644 -0.006991 0.015264 -0.022440
10.50995 9.69472 8.68606 -0.043660 -0.004456 -0.010313
10.77051 9.26923 10.39556 0.034423 0.030571 -0.014954
9.23396 7.68837 11.61872 -0.009642 -0.037025 0.035650
9.36723 6.45735 10.34682 -0.008991 -0.007134 0.011546
7.76499 7.04628 10.84244 -0.003511 0.011194 0.019561
8.33552 9.34429 9.95926 -0.000784 0.014023 0.024986
6.40317 5.16604 8.20613 -0.049769 -0.039944 0.045786
5.50867 5.75272 9.64504 -0.033417 -0.077821 0.033449
4.64551 5.47211 8.10719 -0.029380 -0.060056 0.018956
3.86598 7.88823 8.10018 -0.030907 -0.068450 0.027176
5.12015 9.15055 8.17866 -0.049905 -0.079523 0.056497
4.73524 8.18304 9.63432 -0.059199 -0.068193 0.026625
10.51804 6.30954 7.94065 -0.045831 0.062691 -0.000939
10.18656 4.84553 6.99281 0.009261 0.036951 0.023812
10.69467 6.33477 6.16186 -0.022035 0.038876 0.005029
8.51105 5.97235 4.77603 -0.035130 0.019957 -0.008271
6.98130 5.83538 5.70336 -0.060397 0.040276 -0.013363
8.21386 4.54920 5.80587 -0.057367 0.027606 -0.031381
6.94140 9.56404 7.06143 0.006751 -0.105102 -0.090050
-----------------------------------------------------------------------------------
total drift: 0.010196 -0.000377 0.013965
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -214.3662893253 eV
energy without entropy= -214.3895410161 energy(sigma->0) = -214.37403989
d Force = 0.1900633E-01[ 0.178E-01, 0.202E-01] d Energy = 0.1911124E-01-0.105E-03
d Force = 0.3858206E+01[ 0.387E+01, 0.385E+01] d Ewald = 0.3858196E+01 0.928E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.134E-01 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 4.9410
eigenvalue spectrum of G is 18.1332 18.1332 11.8627 11.8627 2.9545 2.9545 1.0853 1.0853 0.8847 0.8847
0.9159 0.9159 1.0137 0.7143 0.7143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.2443729E-01 (-0.1883915E+01)
number of electron 97.9999974 magnetization
augmentation part 10.2593442 magnetization
free energy = -0.214390724013E+03 energy without entropy= -0.214414115331E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 2) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2803663E-01 (-0.3672757E-01)
number of electron 97.9999974 magnetization
augmentation part 10.2583464 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8348
0.8348
free energy = -0.214418760644E+03 energy without entropy= -0.214443151558E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 3) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1724688E-02 (-0.1158394E-01)
number of electron 97.9999974 magnetization
augmentation part 10.2569807 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7582
1.1657 0.3508
free energy = -0.214420485332E+03 energy without entropy= -0.214446324502E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 4) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.6059477E-02 (-0.2873976E-02)
number of electron 97.9999974 magnetization
augmentation part 10.2574909 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1596
2.1544 1.0267 0.2978
free energy = -0.214414425854E+03 energy without entropy= -0.214437793233E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 5) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1022428E-02 (-0.5348530E-03)
number of electron 97.9999974 magnetization
augmentation part 10.2576606 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1476
2.2400 1.0258 1.0258 0.2987
free energy = -0.214415448283E+03 energy without entropy= -0.214438708192E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 6) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.7654088E-04 (-0.9599133E-04)
number of electron 97.9999974 magnetization
augmentation part 10.2578799 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1547
2.3044 0.2987 1.1971 1.1971 0.7763
free energy = -0.214415524824E+03 energy without entropy= -0.214438788351E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 7) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1021660E-04 (-0.1016489E-04)
number of electron 97.9999974 magnetization
augmentation part 10.2575534 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2012
2.3045 0.2988 1.5997 1.0091 0.9976 0.9976
free energy = -0.214415514607E+03 energy without entropy= -0.214438771108E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 8) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.6695268E-05 (-0.2555268E-05)
number of electron 97.9999974 magnetization
augmentation part 10.2575534 magnetization
free energy = -0.214415521302E+03 energy without entropy= -0.214438778863E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.5143 2 -71.9396 3 -72.0389 4 -72.4912 5 -58.1542
6 -58.1650 7 -58.5831 8 -58.1137 9 -58.1774 10 -58.2029
11 -58.0253 12 -58.5603 13 -58.4653 14 -41.1227 15 -40.8940
16 -40.7301 17 -40.7562 18 -41.1397 19 -40.8760 20 -43.6160
21 -41.8311 22 -41.3964 23 -41.3527 24 -41.3286 25 -41.3819
26 -41.4231 27 -41.4541 28 -41.5601 29 -41.0904 30 -40.8173
31 -40.8827 32 -40.7990 33 -40.8071 34 -40.7108 35 -41.5166
36 -41.2116 37 -41.0750 38 -41.0339 39 -41.3195 40 -41.1322
41 -79.1237
E-fermi : -3.8208 XC(G=0): -1.3305 alpha+bet : -0.6947
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3406 2.00000
2 -25.1208 2.00000
3 -25.0486 2.00000
4 -24.9527 2.00000
5 -24.8967 2.00000
6 -22.8788 2.00000
7 -21.4800 2.00000
8 -21.4520 2.00000
9 -21.0107 2.00000
10 -19.1314 2.00000
11 -16.8147 2.00000
12 -16.6429 2.00000
13 -16.5914 2.00000
14 -16.4938 2.00000
15 -14.5974 2.00000
16 -14.4588 2.00000
17 -14.0168 2.00000
18 -13.8367 2.00000
19 -11.9948 2.00000
20 -11.2545 2.00000
21 -10.9795 2.00000
22 -10.6468 2.00000
23 -10.5196 2.00000
24 -10.3821 2.00000
25 -10.1791 2.00000
26 -10.1649 2.00000
27 -10.0152 2.00000
28 -9.9665 2.00000
29 -9.9462 2.00000
30 -9.9184 2.00000
31 -9.5445 2.00000
32 -9.0181 2.00000
33 -8.8585 2.00000
34 -8.7471 2.00000
35 -8.6548 2.00000
36 -8.5127 2.00000
37 -8.3524 2.00000
38 -8.1602 2.00000
39 -8.0615 2.00000
40 -8.0092 2.00000
41 -7.9316 2.00000
42 -7.8995 2.00000
43 -7.2553 2.00000
44 -6.6348 2.00000
45 -6.2102 2.00000
46 -5.8215 2.00000
47 -4.4358 2.00012
48 -3.9910 2.00395
49 -3.9874 1.99593
50 -1.1716 -0.00000
51 -0.3519 -0.00000
52 -0.0667 -0.00000
53 0.0974 -0.00000
54 0.1895 -0.00000
55 0.3405 -0.00000
56 0.4015 -0.00000
57 0.6261 -0.00000
58 0.6689 -0.00000
59 0.7018 -0.00000
60 0.7980 -0.00000
61 0.8123 -0.00000
62 0.9361 -0.00000
63 1.0362 -0.00000
64 1.0867 -0.00000
65 1.1409 -0.00000
66 1.1563 -0.00000
67 1.2592 -0.00000
68 1.2904 -0.00000
69 1.3481 -0.00000
70 1.4366 -0.00000
71 1.4694 -0.00000
72 1.6080 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-24.633 0.021 0.012 0.025 0.016 7.353 -0.010 -0.006
0.021 -24.703 0.016 -0.011 -0.019 -0.010 7.387 -0.007
0.012 0.016 -24.707 0.013 -0.019 -0.006 -0.007 7.389
0.025 -0.011 0.013 -24.660 0.021 -0.012 0.005 -0.006
0.016 -0.019 -0.019 0.021 -24.635 -0.007 0.009 0.009
7.353 -0.010 -0.006 -0.012 -0.007 2.509 0.005 0.002
-0.010 7.387 -0.007 0.005 0.009 0.005 2.497 0.003
-0.006 -0.007 7.389 -0.006 0.009 0.002 0.003 2.498
-0.012 0.005 -0.006 7.367 -0.010 0.005 -0.001 0.003
-0.007 0.009 0.009 -0.010 7.354 0.001 -0.005 -0.004
-0.000 0.002 -0.000 0.002 0.002 0.003 -0.002 0.008
0.002 -0.006 0.004 -0.005 -0.005 -0.005 0.005 -0.013
0.002 -0.009 -0.001 0.000 -0.002 -0.001 0.005 0.000
0.000 0.002 -0.009 0.002 0.000 -0.002 -0.002 0.002
0.001 0.000 -0.001 -0.008 0.002 -0.000 -0.002 -0.002
0.003 -0.014 -0.001 0.001 -0.003 -0.001 0.007 0.000
0.001 0.003 -0.014 0.004 0.001 -0.004 -0.004 0.002
0.002 0.001 -0.001 -0.012 0.003 -0.000 -0.004 -0.003
total augmentation occupancy for first ion, spin component: 1
2.003 0.000 -0.000 0.000 0.001 0.018 0.000 0.000 0.002 0.009 0.002 -0.003 -0.014 0.104 -0.069 0.011
0.000 2.004 0.000 -0.000 -0.000 0.000 0.016 0.002 -0.002 -0.001 0.004 0.004 -0.046 0.012 0.104 0.029
-0.000 0.000 2.004 0.001 -0.001 0.000 0.002 0.014 0.004 -0.002 0.001 -0.005 0.035 0.118 0.092 -0.020
0.000 -0.000 0.001 2.003 0.000 0.002 -0.002 0.004 0.017 -0.000 0.002 0.003 0.105 0.072 0.100 -0.063
0.001 -0.000 -0.001 0.000 2.003 0.009 -0.001 -0.002 -0.000 0.015 0.005 0.003 -0.025 0.072 -0.070 0.016
0.018 0.000 0.000 0.002 0.009 0.118 -0.000 0.013 0.011 0.072 -0.012 -0.007 -0.073 0.317 -0.182 0.027
0.000 0.016 0.002 -0.002 -0.001 -0.000 0.084 0.012 -0.011 0.012 0.040 0.001 -0.321 0.039 0.283 0.108
0.000 0.002 0.014 0.004 -0.002 0.013 0.012 0.056 0.018 0.008 -0.016 -0.009 0.091 0.135 0.274 -0.019
0.002 -0.002 0.004 0.017 -0.000 0.011 -0.011 0.018 0.096 -0.002 0.035 0.000 0.292 0.167 0.095 -0.087
0.009 -0.001 -0.002 -0.000 0.015 0.072 0.012 0.008 -0.002 0.102 0.026 -0.004 -0.107 0.221 -0.212 0.040
0.002 0.004 0.001 0.002 0.005 -0.012 0.040 -0.016 0.035 0.026 1.711 0.094 -0.061 0.134 -0.049 0.033
-0.003 0.004 -0.005 0.003 0.003 -0.007 0.001 -0.009 0.000 -0.004 0.094 0.012 -0.011 -0.029 -0.043 0.002
-0.014 -0.046 0.035 0.105 -0.025 -0.073 -0.321 0.091 0.292 -0.107 -0.061 -0.011 3.936 0.335 -0.331 -1.294
0.104 0.012 0.118 0.072 0.072 0.317 0.039 0.135 0.167 0.221 0.134 -0.029 0.335 3.183 0.279 -0.104
-0.069 0.104 0.092 0.100 -0.070 -0.182 0.283 0.274 0.095 -0.212 -0.049 -0.043 -0.331 0.279 4.068 0.169
0.011 0.029 -0.020 -0.063 0.016 0.027 0.108 -0.019 -0.087 0.040 0.033 0.002 -1.294 -0.104 0.169 0.448
-0.063 -0.008 -0.071 -0.041 -0.044 -0.093 -0.014 -0.043 -0.048 -0.069 -0.024 0.008 -0.104 -0.905 -0.087 0.032
0.042 -0.062 -0.056 -0.059 0.044 0.059 -0.086 -0.081 -0.019 0.069 0.057 0.016 0.168 -0.086 -1.267 -0.072
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.14920 12.14920 12.14920
Ewald 2555.44230 2597.40529 1681.50814 529.52390 -387.37221 -11.42867
Hartree 3788.32853 3980.73905 3124.85365 488.16245 -406.96363 -79.55741
E(xc) -383.75058 -384.39797 -384.50497 0.10912 0.18455 0.15469
Local -7394.72197 -7648.05071 -5863.52057 -1020.38643 807.47955 100.39265
n-local -107.99427 -113.38190 -115.82203 -0.99408 2.90266 3.43952
augment 191.84736 193.09603 191.46593 -0.06247 -0.96720 -1.27884
Kinetic 1335.17288 1358.73606 1350.54624 6.16870 -16.67181 -12.86687
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5265431 -3.7049639 -3.3243974 2.5211832 -1.4080940 -1.1449366
in kB -1.6741177 -1.7588175 -1.5781553 1.1968541 -0.6684493 -0.5435234
external PRESSURE = -1.6703635 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.745E+02 -.219E+02 -.440E+02 0.748E+02 0.217E+02 0.493E+02 -.291E+00 0.946E-01 -.516E+01 -.296E-01 0.520E-03 0.574E-02
-.475E+02 -.751E+02 0.544E+02 0.524E+02 0.541E+02 -.496E+02 -.477E+01 0.211E+02 -.473E+01 -.878E-02 -.821E-03 0.187E-02
0.235E+03 0.888E+02 0.122E+02 -.229E+03 -.866E+02 -.273E+02 -.566E+01 -.227E+01 0.151E+02 -.517E-02 0.762E-02 -.162E-02
-.872E+02 0.180E+03 0.861E+02 0.797E+02 -.179E+03 -.746E+02 0.746E+01 -.113E+01 -.115E+02 -.384E-02 0.151E-02 0.524E-02
-.165E+03 -.162E+03 -.476E+01 0.167E+03 0.164E+03 0.493E+01 -.211E+01 -.176E+01 -.166E+00 0.347E-02 0.498E-02 0.286E-02
0.309E+02 -.722E+02 0.222E+03 -.312E+02 0.727E+02 -.225E+03 0.413E+00 -.538E+00 0.260E+01 -.608E-02 0.711E-03 -.469E-02
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-.209E+03 -.878E+02 -.851E+02 0.209E+03 0.880E+02 0.849E+02 -.177E+00 -.237E+00 0.234E+00 -.232E-02 -.836E-03 0.179E-02
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0.149E+03 0.236E+03 -.789E+02 -.150E+03 -.239E+03 0.799E+02 0.716E+00 0.269E+01 -.951E+00 -.204E-02 0.709E-02 -.427E-03
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0.993E+01 -.693E+02 0.530E+02 -.103E+02 0.742E+02 -.550E+02 0.378E+00 -.486E+01 0.195E+01 -.896E-03 0.186E-03 -.739E-03
0.618E+02 0.403E+01 0.486E+02 -.667E+02 -.622E+01 -.490E+02 0.497E+01 0.220E+01 0.377E+00 -.203E-02 -.278E-03 0.869E-04
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0.777E+02 -.829E+01 0.106E+03 -.818E+02 0.633E+01 -.113E+03 0.392E+01 0.196E+01 0.686E+01 -.184E-02 -.363E-03 0.191E-02
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0.260E+02 -.770E+02 -.614E+02 -.289E+02 0.813E+02 0.631E+02 0.289E+01 -.435E+01 -.166E+01 -.137E-02 -.772E-04 -.145E-03
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0.315E+02 0.422E+02 -.801E+02 -.320E+02 -.427E+02 0.854E+02 0.435E+00 0.441E+00 -.523E+01 -.556E-03 0.103E-02 0.209E-03
0.787E+02 0.550E+02 0.170E+02 -.833E+02 -.569E+02 -.191E+02 0.460E+01 0.179E+01 0.213E+01 -.676E-03 0.123E-02 -.120E-04
0.946E+02 0.223E+01 0.172E+02 -.994E+02 -.350E+01 -.193E+02 0.478E+01 0.120E+01 0.211E+01 0.823E-03 0.692E-03 0.321E-04
0.483E+02 -.762E+02 0.366E+00 -.470E+02 0.814E+02 -.216E+01 -.140E+01 -.524E+01 0.184E+01 -.367E-03 -.162E-03 -.367E-03
0.490E+02 -.169E+02 -.811E+02 -.496E+02 0.171E+02 0.864E+02 0.599E+00 -.228E+00 -.521E+01 -.144E-03 0.314E-03 -.112E-02
-.715E+02 0.149E+02 -.434E+02 0.737E+02 -.130E+02 0.481E+02 -.228E+01 -.177E+01 -.474E+01 -.711E-03 -.304E-03 0.355E-03
-.424E+02 0.869E+02 0.313E+01 0.430E+02 -.922E+02 -.310E+01 -.579E+00 0.533E+01 -.559E-02 -.406E-03 0.188E-03 0.507E-03
-.738E+02 -.210E-01 0.583E+02 0.768E+02 0.191E+01 -.623E+02 -.300E+01 -.184E+01 0.402E+01 -.412E-03 -.520E-03 0.698E-03
-.210E+02 0.853E+01 0.915E+02 0.232E+02 -.696E+01 -.962E+02 -.214E+01 -.154E+01 0.464E+01 -.604E-03 0.468E-04 0.998E-04
0.694E+02 0.268E+02 0.500E+02 -.749E+02 -.259E+02 -.503E+02 0.552E+01 -.900E+00 0.210E+00 -.148E-02 0.879E-03 0.854E-03
-.199E+01 0.919E+02 0.275E+02 0.262E+01 -.972E+02 -.272E+02 -.681E+00 0.530E+01 -.315E+00 -.426E-03 -.926E-04 0.543E-03
0.198E+03 -.343E+03 0.956E+02 -.189E+03 0.370E+03 -.712E+02 -.895E+01 -.263E+02 -.245E+02 -.121E-01 -.600E-02 0.812E-02
-----------------------------------------------------------------------------------------------
0.754E+01 0.536E+01 0.245E+02 -.853E-13 0.568E-13 0.426E-13 -.743E+01 -.539E+01 -.245E+02 -.981E-01 0.202E-01 0.305E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.76922 7.87289 7.86121 -0.002128 -0.166456 0.113926
8.95111 10.82798 5.83983 0.079161 0.007079 0.014455
5.85290 7.17508 8.11212 0.005654 -0.066526 0.049395
8.65947 6.29399 6.88714 0.006406 -0.004432 -0.021374
10.08077 11.63873 6.22281 -0.010782 0.109839 0.010648
8.49804 10.89548 4.46790 0.046630 0.014974 -0.043325
8.92105 8.47811 9.62671 -0.013712 -0.004952 0.020572
10.37463 8.90209 9.42785 0.011665 0.005526 0.000893
8.80268 7.35480 10.65963 0.010027 -0.006863 0.044961
5.59160 5.82235 8.54897 -0.017328 -0.028464 0.021682
4.83928 8.12865 8.54104 -0.028488 -0.058821 0.054988
10.07009 5.96152 7.00093 -0.052734 0.011228 -0.003293
8.05576 5.65289 5.73422 -0.055041 0.012410 0.005012
10.12987 11.65893 7.32501 0.082031 0.046582 -0.092178
11.02053 11.19358 5.85951 0.107253 0.069226 -0.080892
10.03714 12.69401 5.86880 0.026235 0.007613 -0.026854
8.42179 11.92725 4.05826 0.042797 0.037954 -0.005655
7.49216 10.44747 4.40397 0.081141 0.008273 -0.017304
9.15392 10.31197 3.79957 0.071562 0.066318 -0.053384
6.49768 9.29217 6.24682 -0.133265 0.006553 -0.077949
8.15710 10.92980 6.47572 0.136739 -0.129074 -0.046134
11.01276 8.05593 9.13015 -0.020454 0.024963 -0.021045
10.50290 9.69714 8.68081 -0.042532 0.006184 -0.020924
10.77393 9.27363 10.38934 0.014904 0.024348 -0.035993
9.23097 7.68108 11.62342 -0.008730 -0.015067 0.023776
9.36269 6.46028 10.34293 -0.018572 -0.001763 0.017197
7.76143 7.04980 10.84057 -0.013426 0.005275 0.026028
8.33431 9.34993 9.96034 -0.001555 0.008749 0.034281
6.39880 5.15439 8.21381 -0.013327 -0.058134 0.031119
5.50185 5.73302 9.65333 -0.027599 -0.069205 0.037386
4.64173 5.45540 8.11387 -0.021318 -0.056022 0.021261
3.85355 7.87107 8.10841 -0.032127 -0.068096 0.022678
5.10368 9.13579 8.19422 -0.043151 -0.043114 0.040310
4.71681 8.16624 9.64576 -0.053142 -0.071274 0.021334
10.50551 6.32645 7.94103 -0.036416 0.064759 0.003924
10.18337 4.85768 6.99843 0.006399 0.037312 0.021603
10.68970 6.34470 6.16313 -0.025913 0.048484 -0.000124
8.50374 5.97592 4.77139 -0.024672 0.032249 -0.015637
6.97294 5.84302 5.69862 -0.006278 0.030927 -0.014300
8.20393 4.55536 5.80301 -0.049636 0.022237 -0.026386
6.95770 9.54700 7.06403 0.023721 0.139202 -0.034675
-----------------------------------------------------------------------------------
total drift: 0.008641 -0.012487 0.015575
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -214.4155213023 eV
energy without entropy= -214.4387788625 energy(sigma->0) = -214.42327382
d Force = 0.4939291E-01[ 0.437E-01, 0.551E-01] d Energy = 0.4923198E-01 0.161E-03
d Force = 0.9081107E+01[ 0.915E+01, 0.901E+01] d Ewald = 0.9080623E+01 0.484E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.144E-01 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 6.0063
eigenvalue spectrum of G is 20.1597 20.1597 16.1933 16.1933 4.6924 4.6924 1.0160 1.0160 0.8176 0.8176
0.9390 0.9390 0.8361 0.8361 0.7866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.3119685E-01 (-0.2026899E+01)
number of electron 97.9999983 magnetization
augmentation part 10.2570843 magnetization
free energy = -0.214446711455E+03 energy without entropy= -0.214469993434E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 2) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.2474233E-01 (-0.3374743E-01)
number of electron 97.9999983 magnetization
augmentation part 10.2583023 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0891
1.0891
free energy = -0.214471453782E+03 energy without entropy= -0.214495132119E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 3) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.5315951E-03 (-0.5685035E-02)
number of electron 97.9999984 magnetization
augmentation part 10.2579999 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8882
1.3008 0.4757
free energy = -0.214471985377E+03 energy without entropy= -0.214497173298E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 4) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2395197E-02 (-0.8147603E-02)
number of electron 97.9999983 magnetization
augmentation part 10.2590763 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1491
2.1353 1.0502 0.2616
free energy = -0.214469590181E+03 energy without entropy= -0.214494367744E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 5) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.8992672E-03 (-0.3950227E-03)
number of electron 97.9999983 magnetization
augmentation part 10.2587228 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1959
2.3182 1.1010 1.1010 0.2631
free energy = -0.214468690914E+03 energy without entropy= -0.214492015953E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 6) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.4011418E-03 (-0.1056523E-03)
number of electron 97.9999983 magnetization
augmentation part 10.2584896 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1214
2.3219 0.2634 1.1858 1.1858 0.6499
free energy = -0.214469092056E+03 energy without entropy= -0.214492385307E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 7) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1914083E-04 (-0.6069515E-05)
number of electron 97.9999983 magnetization
augmentation part 10.2584753 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2166
2.3295 1.6438 0.2634 0.9613 1.0509 1.0509
free energy = -0.214469111196E+03 energy without entropy= -0.214492419294E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 8) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2200880E-04 (-0.2638805E-05)
number of electron 97.9999983 magnetization
augmentation part 10.2584529 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2667
2.4894 2.0301 0.2634 1.1192 1.1192 1.0256 0.8202
free energy = -0.214469133205E+03 energy without entropy= -0.214492441735E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 9) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.1740243E-04 (-0.4746711E-06)
number of electron 97.9999983 magnetization
augmentation part 10.2584650 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2752
2.4726 2.1515 0.2634 1.1973 1.1973 0.8837 1.0178 1.0178
free energy = -0.214469150608E+03 energy without entropy= -0.214492463885E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 10) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.1681576E-04 (-0.1494368E-06)
number of electron 97.9999983 magnetization
augmentation part 10.2584842 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3219
2.5926 2.2564 0.2634 1.4779 1.1507 1.1507 1.1964 0.9047 0.9047
free energy = -0.214469167423E+03 energy without entropy= -0.214492480221E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 11) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.2066778E-04 (-0.1128663E-06)
number of electron 97.9999983 magnetization
augmentation part 10.2584867 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3749
2.6999 2.2564 2.1892 0.2634 1.1931 1.1931 1.0675 1.0675 0.9096 0.9096
free energy = -0.214469188091E+03 energy without entropy= -0.214492503088E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 12) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.1581811E-04 (-0.9891350E-07)
number of electron 97.9999983 magnetization
augmentation part 10.2584887 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4652
3.1945 2.5145 1.9857 1.9857 0.2634 1.1160 1.1160 1.0619 1.0619 0.9086
0.9086
free energy = -0.214469203909E+03 energy without entropy= -0.214492518620E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 13) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.1277074E-04 (-0.8345111E-07)
number of electron 97.9999983 magnetization
augmentation part 10.2584859 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5451
4.2981 2.5991 2.2843 0.2634 1.6265 1.2849 1.2849 1.0605 1.0605 0.9606
0.9093 0.9093
free energy = -0.214469216680E+03 energy without entropy= -0.214492531856E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 14) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.4941043E-05 (-0.3343269E-07)
number of electron 97.9999983 magnetization
augmentation part 10.2584859 magnetization
free energy = -0.214469221621E+03 energy without entropy= -0.214492536774E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.5185 2 -71.9536 3 -72.0497 4 -72.4777 5 -58.1576
6 -58.1649 7 -58.5915 8 -58.1163 9 -58.1839 10 -58.2121
11 -58.0539 12 -58.5512 13 -58.4579 14 -41.1458 15 -40.8616
16 -40.7433 17 -40.7606 18 -41.1307 19 -40.8610 20 -43.6386
21 -41.8102 22 -41.4002 23 -41.3499 24 -41.3286 25 -41.3861
26 -41.4294 27 -41.4553 28 -41.5665 29 -41.0962 30 -40.8153
31 -40.8877 32 -40.8176 33 -40.8391 34 -40.7388 35 -41.5072
36 -41.2020 37 -41.0524 38 -41.0128 39 -41.3210 40 -41.1230
41 -79.1550
E-fermi : -3.8261 XC(G=0): -1.3269 alpha+bet : -0.6947
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3489 2.00000
2 -25.1253 2.00000
3 -25.0500 2.00000
4 -24.9553 2.00000
5 -24.9019 2.00000
6 -22.8983 2.00000
7 -21.4736 2.00000
8 -21.4464 2.00000
9 -21.0115 2.00000
10 -19.1279 2.00000
11 -16.8158 2.00000
12 -16.6466 2.00000
13 -16.5997 2.00000
14 -16.5046 2.00000
15 -14.5901 2.00000
16 -14.4563 2.00000
17 -14.0228 2.00000
18 -13.8463 2.00000
19 -11.9996 2.00000
20 -11.2638 2.00000
21 -10.9775 2.00000
22 -10.6462 2.00000
23 -10.5152 2.00000
24 -10.3802 2.00000
25 -10.1805 2.00000
26 -10.1707 2.00000
27 -10.0276 2.00000
28 -9.9788 2.00000
29 -9.9455 2.00000
30 -9.9179 2.00000
31 -9.5585 2.00000
32 -9.0255 2.00000
33 -8.8507 2.00000
34 -8.7383 2.00000
35 -8.6426 2.00000
36 -8.5252 2.00000
37 -8.3560 2.00000
38 -8.1627 2.00000
39 -8.0652 2.00000
40 -8.0126 2.00000
41 -7.9390 2.00000
42 -7.9057 2.00000
43 -7.2488 2.00000
44 -6.6703 2.00000
45 -6.2106 2.00000
46 -5.8692 2.00000
47 -4.4206 2.00022
48 -3.9978 2.00704
49 -3.9913 1.99274
50 -1.1503 -0.00000
51 -0.3510 -0.00000
52 -0.0793 -0.00000
53 0.0976 -0.00000
54 0.1894 -0.00000
55 0.3364 -0.00000
56 0.3980 -0.00000
57 0.6250 -0.00000
58 0.6725 -0.00000
59 0.7032 -0.00000
60 0.8012 -0.00000
61 0.8275 -0.00000
62 0.9318 -0.00000
63 1.0389 -0.00000
64 1.0879 -0.00000
65 1.1350 -0.00000
66 1.1602 -0.00000
67 1.2624 -0.00000
68 1.3025 -0.00000
69 1.3527 -0.00000
70 1.4442 -0.00000
71 1.4696 -0.00000
72 1.6136 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-24.638 0.019 0.010 0.026 0.016 7.355 -0.009 -0.005
0.019 -24.706 0.016 -0.009 -0.020 -0.009 7.388 -0.008
0.010 0.016 -24.710 0.012 -0.018 -0.005 -0.008 7.390
0.026 -0.009 0.012 -24.663 0.019 -0.012 0.004 -0.006
0.016 -0.020 -0.018 0.019 -24.640 -0.007 0.009 0.009
7.355 -0.009 -0.005 -0.012 -0.007 2.508 0.004 0.001
-0.009 7.388 -0.008 0.004 0.009 0.004 2.496 0.003
-0.005 -0.008 7.390 -0.006 0.009 0.001 0.003 2.497
-0.012 0.004 -0.006 7.368 -0.009 0.005 -0.001 0.003
-0.007 0.009 0.009 -0.009 7.356 0.001 -0.005 -0.004
-0.000 0.002 -0.000 0.002 0.002 0.003 -0.002 0.008
0.001 -0.006 0.004 -0.005 -0.005 -0.004 0.005 -0.012
0.002 -0.008 -0.001 0.000 -0.002 -0.001 0.004 0.000
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0.001 0.000 -0.001 -0.008 0.002 -0.000 -0.002 -0.002
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0.002 0.001 -0.001 -0.012 0.002 -0.000 -0.004 -0.003
total augmentation occupancy for first ion, spin component: 1
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0.000 2.004 0.000 -0.000 -0.000 0.000 0.017 0.002 -0.002 -0.001 0.004 0.004 -0.047 0.011 0.104 0.030
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0.001 -0.000 -0.001 0.000 2.003 0.009 -0.001 -0.002 -0.000 0.015 0.005 0.002 -0.025 0.073 -0.068 0.017
0.018 0.000 0.000 0.002 0.009 0.117 -0.001 0.012 0.011 0.072 -0.010 -0.007 -0.070 0.317 -0.185 0.027
0.000 0.017 0.002 -0.002 -0.001 -0.001 0.086 0.012 -0.011 0.012 0.041 0.001 -0.325 0.039 0.286 0.110
0.000 0.002 0.013 0.004 -0.002 0.012 0.012 0.055 0.017 0.008 -0.016 -0.009 0.090 0.127 0.273 -0.019
0.002 -0.002 0.004 0.017 -0.000 0.011 -0.011 0.017 0.096 -0.002 0.034 0.000 0.294 0.168 0.094 -0.087
0.009 -0.001 -0.002 -0.000 0.015 0.072 0.012 0.008 -0.002 0.101 0.026 -0.004 -0.111 0.221 -0.211 0.042
0.002 0.004 0.001 0.002 0.005 -0.010 0.041 -0.016 0.034 0.026 1.711 0.093 -0.062 0.126 -0.045 0.034
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-0.012 -0.047 0.035 0.105 -0.025 -0.070 -0.325 0.090 0.294 -0.111 -0.062 -0.011 3.929 0.334 -0.309 -1.291
0.105 0.011 0.114 0.073 0.073 0.317 0.039 0.127 0.168 0.221 0.126 -0.031 0.334 3.193 0.258 -0.103
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0.043 -0.063 -0.055 -0.059 0.043 0.061 -0.087 -0.081 -0.018 0.069 0.055 0.016 0.160 -0.078 -1.263 -0.069
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.14920 12.14920 12.14920
Ewald 2550.36999 2576.10295 1686.28264 550.59094 -384.10505 -17.74387
Hartree 3782.62002 3960.86752 3128.48881 504.03272 -403.07425 -86.48177
E(xc) -383.71582 -384.36733 -384.47063 0.12802 0.18095 0.16157
Local -7383.62217 -7606.74134 -5872.42793 -1056.35942 799.72391 114.06143
n-local -108.07495 -113.37244 -115.82890 -0.80936 2.85351 3.33258
augment 191.81878 193.08277 191.52778 -0.11644 -0.94498 -1.28219
Kinetic 1334.56518 1358.44694 1350.77282 4.81070 -15.94158 -12.99680
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.8897749 -3.8317203 -3.5062090 2.2771584 -1.3074852 -0.9490461
in kB -1.8465509 -1.8189912 -1.6644647 1.0810109 -0.6206883 -0.4505304
external PRESSURE = -1.7766689 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.683E+02 -.225E+02 -.498E+02 0.687E+02 0.222E+02 0.549E+02 -.398E+00 0.118E+00 -.505E+01 -.319E-03 -.318E-03 -.198E-03
-.487E+02 -.721E+02 0.538E+02 0.538E+02 0.516E+02 -.495E+02 -.511E+01 0.205E+02 -.432E+01 0.115E-03 0.145E-03 -.165E-03
0.234E+03 0.881E+02 0.110E+02 -.228E+03 -.859E+02 -.260E+02 -.564E+01 -.225E+01 0.151E+02 -.236E-03 -.183E-03 0.112E-04
-.870E+02 0.180E+03 0.889E+02 0.796E+02 -.178E+03 -.777E+02 0.732E+01 -.127E+01 -.112E+02 -.113E-03 0.128E-03 -.232E-04
-.163E+03 -.162E+03 -.538E+01 0.165E+03 0.164E+03 0.555E+01 -.206E+01 -.184E+01 -.238E+00 0.277E-03 0.155E-03 0.214E-04
0.313E+02 -.719E+02 0.220E+03 -.317E+02 0.724E+02 -.223E+03 0.453E+00 -.546E+00 0.263E+01 -.273E-04 0.388E-04 -.225E-03
-.562E+02 -.930E+02 -.164E+03 0.565E+02 0.929E+02 0.163E+03 -.292E+00 0.445E-01 0.520E+00 0.301E-04 0.487E-04 -.224E-04
-.209E+03 -.880E+02 -.845E+02 0.209E+03 0.882E+02 0.843E+02 -.184E+00 -.223E+00 0.231E+00 0.343E-04 0.367E-04 -.279E-04
-.351E+02 0.891E+02 -.237E+03 0.352E+02 -.891E+02 0.237E+03 -.594E-01 -.661E-01 -.223E+00 -.281E-04 0.445E-04 0.520E-05
0.148E+03 0.236E+03 -.785E+02 -.149E+03 -.239E+03 0.795E+02 0.726E+00 0.269E+01 -.944E+00 -.632E-04 0.312E-03 -.516E-04
0.261E+03 -.959E+02 -.811E+02 -.263E+03 0.983E+02 0.819E+02 0.209E+01 -.255E+01 -.714E+00 0.191E-04 -.363E-03 0.178E-04
-.242E+03 0.134E+03 0.339E+02 0.245E+03 -.135E+03 -.342E+02 -.307E+01 0.774E+00 0.254E+00 0.616E-04 0.100E-03 0.174E-04
0.460E+02 0.172E+03 0.223E+03 -.472E+02 -.173E+03 -.225E+03 0.121E+01 0.148E+01 0.272E+01 -.139E-03 0.764E-04 -.641E-04
-.300E+02 -.375E+02 -.590E+02 0.304E+02 0.376E+02 0.644E+02 -.306E+00 -.119E+00 -.549E+01 0.385E-04 0.175E-04 0.385E-04
-.808E+02 -.826E+00 0.256E+02 0.856E+02 -.124E+01 -.274E+02 -.467E+01 0.216E+01 0.178E+01 0.583E-04 0.536E-05 0.478E-05
-.187E+02 -.811E+02 0.193E+02 0.185E+02 0.861E+02 -.210E+02 0.234E+00 -.497E+01 0.165E+01 0.273E-04 0.209E-04 -.926E-06
0.106E+02 -.692E+02 0.525E+02 -.110E+02 0.741E+02 -.544E+02 0.430E+00 -.486E+01 0.193E+01 -.134E-04 0.154E-04 -.187E-04
0.617E+02 0.441E+01 0.479E+02 -.666E+02 -.664E+01 -.483E+02 0.496E+01 0.224E+01 0.326E+00 -.533E-04 -.351E-05 -.265E-04
-.368E+02 0.199E+02 0.730E+02 0.401E+02 -.227E+02 -.763E+02 -.320E+01 0.288E+01 0.334E+01 -.319E-05 0.372E-05 -.961E-05
0.792E+02 -.829E+01 0.105E+03 -.835E+02 0.629E+01 -.112E+03 0.409E+01 0.200E+01 0.677E+01 -.365E-04 -.124E-04 -.269E-04
0.487E+02 -.501E+02 -.331E+02 -.542E+02 0.501E+02 0.377E+02 0.565E+01 -.948E-01 -.459E+01 -.832E-04 0.324E-04 0.537E-04
-.806E+02 0.326E+02 -.309E+01 0.838E+02 -.367E+02 0.158E+01 -.323E+01 0.414E+01 0.149E+01 0.220E-04 0.153E-04 0.392E-05
-.482E+02 -.590E+02 0.166E+02 0.488E+02 0.630E+02 -.204E+02 -.665E+00 -.399E+01 0.378E+01 0.226E-04 -.230E-05 0.615E-05
-.544E+02 -.361E+02 -.689E+02 0.565E+02 0.380E+02 0.735E+02 -.202E+01 -.183E+01 -.462E+01 0.222E-04 0.923E-05 0.119E-05
-.283E+02 -.541E+01 -.895E+02 0.303E+02 0.693E+01 0.943E+02 -.208E+01 -.150E+01 -.475E+01 0.107E-04 0.760E-05 0.230E-04
-.442E+02 0.719E+02 -.306E+02 0.469E+02 -.764E+02 0.290E+02 -.275E+01 0.446E+01 0.153E+01 0.191E-04 -.247E-04 0.790E-05
0.496E+02 0.312E+02 -.642E+02 -.548E+02 -.327E+02 0.651E+02 0.518E+01 0.155E+01 -.943E+00 -.464E-04 -.735E-05 0.686E-05
0.260E+02 -.772E+02 -.610E+02 -.289E+02 0.816E+02 0.627E+02 0.289E+01 -.437E+01 -.164E+01 0.511E-05 -.248E-05 0.713E-05
-.105E+02 0.867E+02 0.183E+01 0.145E+02 -.901E+02 -.350E+01 -.406E+01 0.341E+01 0.170E+01 -.408E-04 0.565E-04 0.637E-05
0.314E+02 0.424E+02 -.799E+02 -.319E+02 -.429E+02 0.851E+02 0.444E+00 0.470E+00 -.522E+01 -.172E-04 0.351E-04 -.231E-04
0.784E+02 0.551E+02 0.171E+02 -.830E+02 -.570E+02 -.192E+02 0.459E+01 0.180E+01 0.214E+01 0.691E-05 0.504E-04 0.899E-05
0.943E+02 0.239E+01 0.175E+02 -.991E+02 -.366E+01 -.196E+02 0.477E+01 0.120E+01 0.214E+01 -.109E-04 -.194E-04 0.150E-04
0.479E+02 -.762E+02 0.490E+00 -.466E+02 0.814E+02 -.226E+01 -.138E+01 -.523E+01 0.181E+01 -.327E-04 -.991E-05 0.785E-05
0.491E+02 -.167E+02 -.809E+02 -.497E+02 0.169E+02 0.862E+02 0.628E+00 -.223E+00 -.523E+01 -.267E-04 -.248E-04 0.124E-06
-.714E+02 0.145E+02 -.431E+02 0.736E+02 -.126E+02 0.479E+02 -.225E+01 -.181E+01 -.473E+01 0.753E-05 0.108E-04 -.339E-05
-.428E+02 0.867E+02 0.287E+01 0.435E+02 -.921E+02 -.282E+01 -.623E+00 0.533E+01 -.363E-01 0.519E-05 0.148E-04 0.925E-05
-.738E+02 -.104E+00 0.582E+02 0.768E+02 0.198E+01 -.622E+02 -.300E+01 -.184E+01 0.401E+01 -.115E-04 0.203E-04 0.222E-04
-.210E+02 0.847E+01 0.914E+02 0.231E+02 -.691E+01 -.960E+02 -.214E+01 -.153E+01 0.463E+01 -.269E-04 0.155E-04 0.131E-04
0.695E+02 0.264E+02 0.502E+02 -.751E+02 -.254E+02 -.504E+02 0.552E+01 -.918E+00 0.217E+00 -.132E-04 0.182E-04 0.112E-04
-.183E+01 0.918E+02 0.277E+02 0.245E+01 -.971E+02 -.274E+02 -.664E+00 0.531E+01 -.303E+00 -.193E-04 0.266E-04 -.454E-05
0.194E+03 -.344E+03 0.984E+02 -.184E+03 0.370E+03 -.746E+02 -.983E+01 -.265E+02 -.239E+02 -.287E-04 -.142E-03 -.361E-04
-----------------------------------------------------------------------------------------------
0.849E+01 0.598E+01 0.234E+02 -.227E-12 -.171E-12 0.995E-13 -.847E+01 -.601E+01 -.234E+02 -.607E-03 0.349E-03 -.607E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.75844 7.86375 7.87378 0.013047 -0.170827 0.114519
8.98182 10.83124 5.82665 -0.032673 -0.014914 0.017679
5.84509 7.16049 8.12617 -0.038647 -0.033616 0.052787
8.65191 6.29953 6.88216 -0.030265 0.006623 -0.000071
10.09951 11.65456 6.21229 0.088185 0.050442 -0.068945
8.51830 10.90381 4.45790 0.045606 -0.012570 -0.026464
8.91937 8.48148 9.63354 -0.016400 -0.028969 -0.013168
10.37169 8.90542 9.42450 0.007639 0.021363 -0.000563
8.80075 7.35663 10.66471 -0.013901 -0.020385 0.041889
5.58530 5.80541 8.55890 -0.005042 -0.031132 0.033882
4.82529 8.11019 8.55432 0.021445 -0.049332 -0.005045
10.06185 5.97234 7.00124 -0.005793 0.039637 -0.009016
8.04615 5.65893 5.73030 -0.005391 0.026271 -0.026894
10.15354 11.67258 7.31187 0.068548 0.048703 -0.020173
11.04680 11.22200 5.84497 0.047603 0.095004 -0.054926
10.04599 12.70876 5.85900 0.000980 0.028152 -0.024772
8.43148 11.93730 4.05397 0.046042 0.029361 0.012416
7.51490 10.44924 4.40314 0.082538 0.010617 -0.033438
9.17167 10.32778 3.77934 0.060773 0.077704 -0.038836
6.48693 9.28222 6.25715 -0.144129 0.003917 -0.089691
8.18747 10.89585 6.46961 0.183862 -0.103871 -0.069510
11.00921 8.06050 9.12300 -0.020627 0.016672 -0.021499
10.49251 9.69950 8.67450 -0.040242 -0.003266 -0.010827
10.77943 9.27984 10.38161 0.001225 0.021796 -0.037609
9.22818 7.67193 11.63240 -0.001918 0.011454 0.014491
9.35780 6.46231 10.34209 -0.019378 -0.005359 0.022971
7.75750 7.05346 10.84182 0.008822 0.005153 0.030686
8.33318 9.35486 9.96306 -0.005462 0.007494 0.050352
6.39338 5.13850 8.22314 -0.010672 -0.047033 0.028194
5.49345 5.71041 9.66321 -0.021681 -0.055771 0.020576
4.63697 5.43674 8.12151 -0.018165 -0.042572 0.015362
3.84189 7.85121 8.11675 -0.021289 -0.068751 0.020809
5.08778 9.11945 8.20974 -0.042625 -0.047421 0.042024
4.69759 8.14679 9.65727 -0.046705 -0.073032 0.048802
10.49149 6.34571 7.94144 -0.037690 0.049099 -0.014443
10.18357 4.87010 7.00515 0.000349 0.012829 0.017786
10.68364 6.35663 6.16435 -0.041751 0.038396 0.013634
8.49522 5.98139 4.76647 -0.035487 0.027471 0.012532
6.96459 5.85230 5.69379 -0.025538 0.034780 -0.008308
8.19047 4.56115 5.79674 -0.043635 0.008697 -0.016229
6.96697 9.54123 7.06108 0.048443 0.137186 -0.020963
-----------------------------------------------------------------------------------
total drift: 0.013157 -0.026706 0.010526
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -214.4692216210 eV
energy without entropy= -214.4925367743 energy(sigma->0) = -214.47699334
d Force = 0.5385837E-01[ 0.496E-01, 0.581E-01] d Energy = 0.5370032E-01 0.158E-03
d Force = 0.2160044E+02[ 0.218E+02, 0.214E+02] d Ewald = 0.2160015E+02 0.288E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.136E-01 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 6.5686
eigenvalue spectrum of G is 30.6385 30.6385 9.2103 9.2103 4.7922 4.7922 1.4211 1.4211 0.9146 0.9146
0.6699 1.0304 1.0304 0.9229 0.9229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1901284E-01 (-0.2123874E+01)
number of electron 98.0000017 magnetization
augmentation part 10.2580056 magnetization
free energy = -0.214488229518E+03 energy without entropy= -0.214511583414E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 2) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2838335E-01 (-0.3728914E-01)
number of electron 98.0000017 magnetization
augmentation part 10.2590679 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9969
0.9969
free energy = -0.214516612866E+03 energy without entropy= -0.214540865918E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 3) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1797429E-02 (-0.8411264E-02)
number of electron 98.0000018 magnetization
augmentation part 10.2578727 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8107
1.2106 0.4109
free energy = -0.214518410294E+03 energy without entropy= -0.214543871422E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 4) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.4346789E-02 (-0.7689012E-02)
number of electron 98.0000016 magnetization
augmentation part 10.2590288 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1508
2.1342 1.0523 0.2659
free energy = -0.214514063506E+03 energy without entropy= -0.214538680439E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 5) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1139966E-03 (-0.4743150E-03)
number of electron 98.0000017 magnetization
augmentation part 10.2588806 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1831
2.2939 1.0858 1.0858 0.2672
free energy = -0.214514177502E+03 energy without entropy= -0.214537670058E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 6) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2293046E-03 (-0.9883489E-04)
number of electron 98.0000017 magnetization
augmentation part 10.2588534 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1326
2.3059 0.2673 1.1949 1.1949 0.7002
free energy = -0.214514406807E+03 energy without entropy= -0.214537838783E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 7) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.5758024E-05 (-0.7655197E-05)
number of electron 98.0000017 magnetization
augmentation part 10.2588534 magnetization
free energy = -0.214514412565E+03 energy without entropy= -0.214537869503E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.5128 2 -71.9681 3 -72.0627 4 -72.4593 5 -58.1643
6 -58.1644 7 -58.5912 8 -58.1157 9 -58.1849 10 -58.2255
11 -58.0855 12 -58.5404 13 -58.4496 14 -41.1431 15 -40.8711
16 -40.7589 17 -40.7529 18 -41.1135 19 -40.8453 20 -43.6195
21 -41.8173 22 -41.3940 23 -41.3487 24 -41.3310 25 -41.3820
26 -41.4310 27 -41.4638 28 -41.5516 29 -41.0990 30 -40.8302
31 -40.8950 32 -40.8288 33 -40.8827 34 -40.7368 35 -41.5141
36 -41.1779 37 -41.0523 38 -41.0175 39 -41.3083 40 -41.1022
41 -79.1828
E-fermi : -3.8338 XC(G=0): -1.3353 alpha+bet : -0.6947
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3593 2.00000
2 -25.1227 2.00000
3 -25.0435 2.00000
4 -24.9501 2.00000
5 -24.8986 2.00000
6 -22.8967 2.00000
7 -21.4691 2.00000
8 -21.4325 2.00000
9 -21.0209 2.00000
10 -19.1175 2.00000
11 -16.8144 2.00000
12 -16.6461 2.00000
13 -16.6037 2.00000
14 -16.5199 2.00000
15 -14.5850 2.00000
16 -14.4611 2.00000
17 -14.0268 2.00000
18 -13.8480 2.00000
19 -12.0029 2.00000
20 -11.2689 2.00000
21 -10.9732 2.00000
22 -10.6456 2.00000
23 -10.5117 2.00000
24 -10.3775 2.00000
25 -10.1842 2.00000
26 -10.1722 2.00000
27 -10.0363 2.00000
28 -9.9917 2.00000
29 -9.9503 2.00000
30 -9.9180 2.00000
31 -9.5639 2.00000
32 -9.0307 2.00000
33 -8.8403 2.00000
34 -8.7372 2.00000
35 -8.6416 2.00000
36 -8.5323 2.00000
37 -8.3520 2.00000
38 -8.1624 2.00000
39 -8.0676 2.00000
40 -8.0072 2.00000
41 -7.9483 2.00000
42 -7.9021 2.00000
43 -7.2429 2.00000
44 -6.7031 2.00000
45 -6.2133 2.00000
46 -5.9166 2.00000
47 -4.4055 2.00040
48 -4.0088 2.01375
49 -3.9961 1.98585
50 -1.1079 -0.00000
51 -0.3471 -0.00000
52 -0.0919 -0.00000
53 0.1000 -0.00000
54 0.1934 -0.00000
55 0.3324 -0.00000
56 0.4007 -0.00000
57 0.6154 -0.00000
58 0.6796 -0.00000
59 0.7036 -0.00000
60 0.7911 -0.00000
61 0.8174 -0.00000
62 0.9265 -0.00000
63 1.0335 -0.00000
64 1.0833 -0.00000
65 1.1353 -0.00000
66 1.1592 -0.00000
67 1.2536 -0.00000
68 1.2850 -0.00000
69 1.3404 -0.00000
70 1.4218 -0.00000
71 1.4707 -0.00000
72 1.6057 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-24.635 0.018 0.009 0.026 0.016 7.354 -0.009 -0.004
0.018 -24.699 0.016 -0.008 -0.020 -0.009 7.385 -0.008
0.009 0.016 -24.704 0.011 -0.018 -0.004 -0.008 7.387
0.026 -0.008 0.011 -24.659 0.018 -0.012 0.004 -0.005
0.016 -0.020 -0.018 0.018 -24.636 -0.007 0.009 0.008
7.354 -0.009 -0.004 -0.012 -0.007 2.509 0.004 0.001
-0.009 7.385 -0.008 0.004 0.009 0.004 2.498 0.003
-0.004 -0.008 7.387 -0.005 0.008 0.001 0.003 2.499
-0.012 0.004 -0.005 7.366 -0.009 0.005 -0.001 0.003
-0.007 0.009 0.008 -0.009 7.354 0.001 -0.005 -0.004
-0.000 0.002 -0.000 0.002 0.002 0.002 -0.003 0.007
0.001 -0.006 0.004 -0.005 -0.005 -0.004 0.005 -0.011
0.002 -0.008 -0.001 0.000 -0.001 -0.001 0.004 0.000
0.000 0.001 -0.009 0.002 0.000 -0.002 -0.002 0.001
0.001 0.000 -0.001 -0.007 0.001 -0.000 -0.002 -0.002
0.002 -0.013 -0.001 0.001 -0.003 -0.001 0.007 0.000
0.001 0.002 -0.013 0.004 0.001 -0.004 -0.003 0.001
0.001 0.001 -0.000 -0.011 0.002 -0.000 -0.004 -0.003
total augmentation occupancy for first ion, spin component: 1
2.003 0.000 -0.000 0.000 0.001 0.018 -0.000 0.000 0.002 0.009 0.002 -0.002 -0.010 0.106 -0.070 0.008
0.000 2.004 0.000 -0.000 -0.000 0.000 0.017 0.003 -0.002 -0.000 0.004 0.004 -0.053 0.013 0.106 0.033
-0.000 0.000 2.004 0.001 -0.001 0.000 0.002 0.013 0.004 -0.002 0.001 -0.005 0.034 0.108 0.089 -0.019
0.000 -0.000 0.001 2.003 0.000 0.002 -0.002 0.004 0.017 -0.000 0.002 0.003 0.107 0.075 0.096 -0.064
0.001 -0.000 -0.001 0.000 2.003 0.009 -0.000 -0.002 -0.000 0.016 0.005 0.002 -0.028 0.074 -0.065 0.019
0.018 0.000 0.000 0.002 0.009 0.117 -0.001 0.011 0.012 0.072 -0.009 -0.007 -0.069 0.319 -0.188 0.026
-0.000 0.017 0.002 -0.002 -0.000 -0.001 0.089 0.012 -0.012 0.013 0.040 0.001 -0.334 0.042 0.291 0.113
0.000 0.003 0.013 0.004 -0.002 0.011 0.012 0.055 0.016 0.008 -0.016 -0.008 0.087 0.119 0.273 -0.018
0.002 -0.002 0.004 0.017 -0.000 0.012 -0.012 0.016 0.097 -0.003 0.032 -0.000 0.298 0.170 0.093 -0.089
0.009 -0.000 -0.002 -0.000 0.016 0.072 0.013 0.008 -0.003 0.102 0.025 -0.004 -0.120 0.225 -0.208 0.046
0.002 0.004 0.001 0.002 0.005 -0.009 0.040 -0.016 0.032 0.025 1.712 0.094 -0.057 0.114 -0.043 0.031
-0.002 0.004 -0.005 0.003 0.002 -0.007 0.001 -0.008 -0.000 -0.004 0.094 0.012 -0.009 -0.033 -0.042 0.002
-0.010 -0.053 0.034 0.107 -0.028 -0.069 -0.334 0.087 0.298 -0.120 -0.057 -0.009 3.961 0.323 -0.297 -1.303
0.106 0.013 0.108 0.075 0.074 0.319 0.042 0.119 0.170 0.225 0.114 -0.033 0.323 3.227 0.244 -0.098
-0.070 0.106 0.089 0.096 -0.065 -0.188 0.291 0.273 0.093 -0.208 -0.043 -0.042 -0.297 0.244 4.071 0.155
0.008 0.033 -0.019 -0.064 0.019 0.026 0.113 -0.018 -0.089 0.046 0.031 0.002 -1.303 -0.098 0.155 0.451
-0.064 -0.008 -0.066 -0.044 -0.045 -0.094 -0.015 -0.039 -0.049 -0.071 -0.013 0.010 -0.098 -0.923 -0.074 0.029
0.042 -0.064 -0.054 -0.057 0.041 0.062 -0.088 -0.081 -0.018 0.068 0.053 0.016 0.154 -0.073 -1.268 -0.067
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.14920 12.14920 12.14920
Ewald 2546.35469 2556.42014 1694.08236 571.39763 -381.92364 -24.82273
Hartree 3778.39201 3942.46062 3135.01257 520.57569 -399.83603 -93.74133
E(xc) -383.69098 -384.33735 -384.44000 0.14230 0.17772 0.16917
Local -7375.08792 -7568.65093 -5887.27152 -1092.93582 793.69166 128.61879
n-local -108.06300 -113.22161 -115.71631 -0.64888 2.80645 3.27224
augment 191.78621 193.06273 191.59455 -0.15546 -0.91156 -1.29491
Kinetic 1333.99517 1358.15179 1350.97541 3.54785 -15.32732 -13.09339
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.1646180 -3.9653953 -3.6137459 1.9233211 -1.3227099 -0.8921612
in kB -1.9770242 -1.8824493 -1.7155146 0.9130375 -0.6279158 -0.4235261
external PRESSURE = -1.8583294 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.617E+02 -.209E+02 -.566E+02 0.622E+02 0.207E+02 0.616E+02 -.468E+00 0.677E-01 -.488E+01 -.127E-01 0.976E-02 0.232E-02
-.504E+02 -.690E+02 0.533E+02 0.558E+02 0.489E+02 -.492E+02 -.544E+01 0.201E+02 -.397E+01 0.272E-01 -.400E-02 -.149E-01
0.233E+03 0.878E+02 0.990E+01 -.228E+03 -.857E+02 -.249E+02 -.563E+01 -.220E+01 0.151E+02 -.102E-01 -.557E-02 0.104E-01
-.870E+02 0.179E+03 0.918E+02 0.799E+02 -.178E+03 -.810E+02 0.718E+01 -.140E+01 -.108E+02 -.728E-02 0.769E-02 -.105E-02
-.162E+03 -.162E+03 -.572E+01 0.164E+03 0.163E+03 0.593E+01 -.208E+01 -.187E+01 -.210E+00 0.114E-01 0.785E-02 -.885E-02
0.319E+02 -.717E+02 0.219E+03 -.324E+02 0.722E+02 -.222E+03 0.467E+00 -.550E+00 0.263E+01 0.118E-01 0.555E-02 -.810E-02
-.565E+02 -.941E+02 -.164E+03 0.568E+02 0.940E+02 0.163E+03 -.306E+00 0.377E-01 0.536E+00 -.469E-02 0.137E-02 0.282E-02
-.208E+03 -.883E+02 -.841E+02 0.208E+03 0.886E+02 0.838E+02 -.183E+00 -.244E+00 0.214E+00 -.277E-02 0.275E-02 -.440E-03
-.359E+02 0.884E+02 -.237E+03 0.360E+02 -.883E+02 0.237E+03 -.624E-01 -.965E-01 -.247E+00 -.486E-02 0.107E-02 0.245E-02
0.147E+03 0.236E+03 -.782E+02 -.148E+03 -.238E+03 0.791E+02 0.736E+00 0.269E+01 -.969E+00 -.573E-02 0.374E-02 0.446E-02
0.261E+03 -.958E+02 -.806E+02 -.263E+03 0.982E+02 0.813E+02 0.211E+01 -.245E+01 -.711E+00 -.763E-02 -.103E-01 0.399E-02
-.242E+03 0.134E+03 0.345E+02 0.245E+03 -.135E+03 -.348E+02 -.309E+01 0.738E+00 0.255E+00 0.398E-02 0.489E-02 0.411E-02
0.460E+02 0.171E+03 0.223E+03 -.472E+02 -.172E+03 -.226E+03 0.116E+01 0.146E+01 0.275E+01 -.883E-02 0.284E-02 -.378E-02
-.299E+02 -.371E+02 -.589E+02 0.302E+02 0.373E+02 0.643E+02 -.311E+00 -.115E+00 -.547E+01 0.142E-02 0.124E-02 -.456E-03
-.808E+02 -.141E+01 0.255E+02 0.856E+02 -.613E+00 -.274E+02 -.471E+01 0.210E+01 0.180E+01 -.869E-03 0.225E-02 -.182E-03
-.178E+02 -.811E+02 0.190E+02 0.175E+02 0.861E+02 -.207E+02 0.296E+00 -.498E+01 0.163E+01 0.218E-02 -.128E-02 -.263E-03
0.112E+02 -.692E+02 0.520E+02 -.116E+02 0.741E+02 -.539E+02 0.479E+00 -.486E+01 0.190E+01 0.149E-02 0.338E-03 -.120E-02
0.615E+02 0.472E+01 0.474E+02 -.664E+02 -.696E+01 -.477E+02 0.495E+01 0.226E+01 0.290E+00 -.183E-02 -.222E-03 -.103E-02
-.365E+02 0.194E+02 0.731E+02 0.397E+02 -.222E+02 -.765E+02 -.318E+01 0.283E+01 0.339E+01 0.832E-03 0.150E-02 -.199E-03
0.809E+02 -.858E+01 0.104E+03 -.852E+02 0.663E+01 -.110E+03 0.424E+01 0.200E+01 0.657E+01 -.134E-02 -.810E-03 0.875E-03
0.475E+02 -.475E+02 -.334E+02 -.530E+02 0.473E+02 0.379E+02 0.561E+01 0.101E+00 -.464E+01 -.281E-02 -.566E-03 0.303E-02
-.805E+02 0.325E+02 -.287E+01 0.837E+02 -.366E+02 0.135E+01 -.322E+01 0.413E+01 0.150E+01 0.116E-03 -.279E-03 0.502E-04
-.478E+02 -.591E+02 0.168E+02 0.484E+02 0.631E+02 -.206E+02 -.636E+00 -.398E+01 0.379E+01 -.280E-03 -.145E-03 0.900E-03
-.547E+02 -.362E+02 -.685E+02 0.568E+02 0.381E+02 0.731E+02 -.206E+01 -.184E+01 -.461E+01 -.144E-03 0.508E-03 0.622E-03
-.283E+02 -.510E+01 -.894E+02 0.304E+02 0.659E+01 0.942E+02 -.208E+01 -.146E+01 -.476E+01 -.958E-03 -.113E-03 -.394E-03
-.442E+02 0.719E+02 -.304E+02 0.469E+02 -.763E+02 0.289E+02 -.274E+01 0.445E+01 0.156E+01 -.774E-03 0.115E-03 0.526E-03
0.496E+02 0.310E+02 -.642E+02 -.548E+02 -.325E+02 0.652E+02 0.519E+01 0.154E+01 -.931E+00 0.146E-03 0.411E-03 0.124E-03
0.259E+02 -.774E+02 -.608E+02 -.287E+02 0.817E+02 0.625E+02 0.287E+01 -.436E+01 -.163E+01 -.602E-03 -.338E-03 0.219E-03
-.108E+02 0.865E+02 0.198E+01 0.148E+02 -.899E+02 -.365E+01 -.405E+01 0.339E+01 0.170E+01 -.218E-02 0.896E-03 0.160E-02
0.312E+02 0.427E+02 -.797E+02 -.317E+02 -.432E+02 0.850E+02 0.453E+00 0.501E+00 -.523E+01 -.885E-03 0.657E-03 -.165E-02
0.781E+02 0.552E+02 0.173E+02 -.827E+02 -.571E+02 -.195E+02 0.458E+01 0.181E+01 0.215E+01 0.568E-03 0.139E-02 0.163E-02
0.940E+02 0.255E+01 0.177E+02 -.988E+02 -.382E+01 -.198E+02 0.476E+01 0.121E+01 0.214E+01 -.212E-03 -.200E-03 0.791E-03
0.475E+02 -.763E+02 0.586E+00 -.462E+02 0.815E+02 -.234E+01 -.135E+01 -.524E+01 0.178E+01 -.776E-03 0.151E-02 -.574E-03
0.492E+02 -.165E+02 -.806E+02 -.499E+02 0.166E+02 0.859E+02 0.658E+00 -.210E+00 -.520E+01 -.105E-02 -.724E-03 -.408E-03
-.714E+02 0.141E+02 -.430E+02 0.736E+02 -.122E+02 0.478E+02 -.223E+01 -.186E+01 -.474E+01 0.227E-03 0.516E-03 0.111E-02
-.431E+02 0.866E+02 0.261E+01 0.437E+02 -.919E+02 -.254E+01 -.641E+00 0.532E+01 -.666E-01 0.579E-03 -.136E-02 0.754E-03
-.739E+02 -.167E+00 0.582E+02 0.768E+02 0.206E+01 -.623E+02 -.302E+01 -.185E+01 0.402E+01 0.742E-03 0.513E-03 0.141E-03
-.210E+02 0.843E+01 0.915E+02 0.231E+02 -.685E+01 -.961E+02 -.214E+01 -.153E+01 0.465E+01 -.143E-02 -.156E-03 0.441E-03
0.695E+02 0.260E+02 0.503E+02 -.751E+02 -.251E+02 -.505E+02 0.551E+01 -.924E+00 0.217E+00 -.154E-03 0.531E-03 0.145E-04
-.167E+01 0.917E+02 0.277E+02 0.227E+01 -.970E+02 -.274E+02 -.641E+00 0.530E+01 -.306E+00 -.965E-03 0.152E-03 -.313E-03
0.190E+03 -.345E+03 0.102E+03 -.180E+03 0.372E+03 -.795E+02 -.109E+02 -.268E+02 -.230E+02 0.101E-01 -.161E-01 0.101E-01
-----------------------------------------------------------------------------------------------
0.993E+01 0.669E+01 0.219E+02 -.853E-13 0.171E-12 0.568E-13 -.990E+01 -.674E+01 -.219E+02 -.920E-02 0.178E-01 0.974E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.74674 7.85389 7.88708 0.075917 -0.195120 0.122165
9.01099 10.83171 5.81228 0.031582 0.021256 0.073606
5.83600 7.14739 8.14006 -0.039919 -0.070482 0.046569
8.64330 6.30659 6.87747 0.005409 0.008198 0.005453
10.12016 11.66912 6.19996 0.015177 0.013279 -0.007533
8.53843 10.91090 4.44904 -0.018570 -0.022272 -0.083077
8.91685 8.48395 9.63743 -0.037673 -0.009821 0.013884
10.36823 8.90938 9.42086 0.004069 -0.019512 -0.014720
8.79782 7.35810 10.66847 0.018931 -0.011870 0.033532
5.57897 5.78912 8.56949 0.015979 -0.033413 -0.012406
4.81226 8.09205 8.56585 -0.013353 -0.042959 0.058348
10.05479 5.98471 7.00146 -0.070302 -0.026597 -0.021282
8.03808 5.66619 5.72555 -0.049088 -0.011709 0.019118
10.17518 11.68583 7.30057 0.061595 0.041366 -0.052680
11.07232 11.25094 5.83169 0.070746 0.077353 -0.068691
10.05300 12.72327 5.85044 -0.014102 0.032077 -0.033689
8.44125 11.94663 4.05080 0.048983 0.012123 0.035115
7.53637 10.45053 4.40034 0.109377 0.020594 -0.042617
9.18879 10.34389 3.75899 0.054489 0.080478 -0.022997
6.47753 9.26873 6.26926 -0.070596 0.050596 0.029132
8.22174 10.86783 6.46363 0.168550 -0.085815 -0.076678
11.00506 8.06462 9.11574 -0.027448 0.028298 -0.014717
10.48315 9.70188 8.66851 -0.039842 0.002215 -0.014312
10.78320 9.28567 10.37379 -0.009812 0.023183 -0.025538
9.22546 7.66572 11.63875 -0.000652 0.024250 0.001770
9.35259 6.46410 10.34044 -0.021510 -0.008082 0.034111
7.75399 7.05676 10.84271 -0.004029 -0.002593 0.040361
8.33203 9.35979 9.96689 0.004834 -0.028127 0.040733
6.38908 5.12385 8.23190 -0.027498 -0.020654 0.035250
5.48563 5.68857 9.67253 -0.019309 -0.042627 0.036070
4.63244 5.41863 8.12885 -0.010673 -0.030783 0.017229
3.82998 7.83100 8.12567 -0.003991 -0.063373 0.013798
5.07091 9.10360 8.22593 -0.031911 -0.030119 0.029354
4.67797 8.12661 9.66982 -0.029794 -0.069972 0.004261
10.47746 6.36450 7.94076 -0.014567 0.055423 0.014500
10.18143 4.88205 7.01160 0.002626 0.039989 0.012756
10.67664 6.36866 6.16601 -0.027783 0.047445 -0.009990
8.48638 5.98689 4.76252 -0.011757 0.044068 -0.018101
6.95605 5.86156 5.68887 -0.004101 0.031214 -0.008141
8.17813 4.56707 5.79246 -0.038620 0.026746 -0.019226
6.98272 9.53127 7.06016 -0.051361 0.145749 -0.170723
-----------------------------------------------------------------------------------
total drift: 0.020691 -0.029264 0.001376
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -214.5144125649 eV
energy without entropy= -214.5378695026 energy(sigma->0) = -214.52223154
d Force = 0.4534867E-01[ 0.413E-01, 0.494E-01] d Energy = 0.4519094E-01 0.158E-03
d Force = 0.1589881E+02[ 0.161E+02, 0.157E+02] d Ewald = 0.1589839E+02 0.420E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.148E-01 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 8.1785
eigenvalue spectrum of G is 40.3784 40.3784 9.9301 9.9301 5.6971 5.6971 1.9844 1.9844 0.9427 0.9427
1.0165 1.0165 1.0609 0.8590 0.8590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.2050301E-01 (-0.1412866E+01)
number of electron 98.0000055 magnetization
augmentation part 10.2559785 magnetization
free energy = -0.214534909820E+03 energy without entropy= -0.214558511307E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 2) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1858920E-01 (-0.2482079E-01)
number of electron 98.0000056 magnetization
augmentation part 10.2582240 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1658
1.1658
free energy = -0.214553499022E+03 energy without entropy= -0.214577084832E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 3) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.1138975E-02 (-0.1111817E-02)
number of electron 98.0000055 magnetization
augmentation part 10.2587648 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4894
1.0548 1.9240
free energy = -0.214552360047E+03 energy without entropy= -0.214576254460E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 4) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2006248E-02 (-0.2553618E-02)
number of electron 98.0000056 magnetization
augmentation part 10.2588292 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1558
2.1000 1.0848 0.2826
free energy = -0.214554366294E+03 energy without entropy= -0.214578434632E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 5) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2199826E-02 (-0.2065853E-02)
number of electron 98.0000055 magnetization
augmentation part 10.2592569 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1797
2.2938 1.0934 1.0934 0.2383
free energy = -0.214552166469E+03 energy without entropy= -0.214575987552E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 6) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.5683222E-03 (-0.4831344E-04)
number of electron 98.0000055 magnetization
augmentation part 10.2586139 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1718
2.3496 1.2308 1.2308 0.8078 0.2403
free energy = -0.214552734791E+03 energy without entropy= -0.214576424657E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 7) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.2034229E-04 (-0.7287822E-05)
number of electron 98.0000056 magnetization
augmentation part 10.2585266 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2333
2.3628 1.7597 1.0385 1.0385 0.9605 0.2400
free energy = -0.214552755133E+03 energy without entropy= -0.214576409723E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 8) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1494107E-04 (-0.1449310E-05)
number of electron 98.0000056 magnetization
augmentation part 10.2586663 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2723
2.5538 2.0985 0.2401 1.0586 1.0586 1.0207 0.8756
free energy = -0.214552770074E+03 energy without entropy= -0.214576440731E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 9) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.1476340E-04 (-0.3675844E-06)
number of electron 98.0000056 magnetization
augmentation part 10.2586716 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2607
2.5923 2.1362 0.2401 1.0574 1.0574 1.0621 1.0621 0.8780
free energy = -0.214552784838E+03 energy without entropy= -0.214576450328E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 10) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.1260250E-04 (-0.1241891E-06)
number of electron 98.0000056 magnetization
augmentation part 10.2586664 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3379
2.5881 2.1874 1.8277 0.2401 1.0627 1.0627 1.2017 0.9351 0.9351
free energy = -0.214552797440E+03 energy without entropy= -0.214576464566E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 11) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.1691282E-04 (-0.1266638E-06)
number of electron 98.0000056 magnetization
augmentation part 10.2586699 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3857
2.7850 2.4426 2.0192 0.2401 1.0729 1.0729 1.2489 0.8726 1.0516 1.0516
free energy = -0.214552814353E+03 energy without entropy= -0.214576482262E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 12) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.9651792E-05 (-0.6296093E-07)
number of electron 98.0000056 magnetization
augmentation part 10.2586699 magnetization
free energy = -0.214552824005E+03 energy without entropy= -0.214576493652E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.5211 2 -71.9853 3 -72.0741 4 -72.4503 5 -58.1774
6 -58.1603 7 -58.6030 8 -58.1210 9 -58.1958 10 -58.2359
11 -58.1028 12 -58.5351 13 -58.4467 14 -41.1533 15 -40.8672
16 -40.7479 17 -40.7472 18 -41.1409 19 -40.8388 20 -43.5731
21 -41.8159 22 -41.4052 23 -41.3495 24 -41.3340 25 -41.3929
26 -41.4447 27 -41.4691 28 -41.5611 29 -41.1137 30 -40.8220
31 -40.8995 32 -40.8368 33 -40.8980 34 -40.7560 35 -41.4965
36 -41.1839 37 -41.0400 38 -41.0020 39 -41.3168 40 -41.1011
41 -79.1632
E-fermi : -3.8347 XC(G=0): -1.3331 alpha+bet : -0.6947
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3387 2.00000
2 -25.1305 2.00000
3 -25.0481 2.00000
4 -24.9554 2.00000
5 -24.9065 2.00000
6 -22.8711 2.00000
7 -21.4745 2.00000
8 -21.4285 2.00000
9 -21.0295 2.00000
10 -19.1182 2.00000
11 -16.8172 2.00000
12 -16.6538 2.00000
13 -16.6145 2.00000
14 -16.5306 2.00000
15 -14.5828 2.00000
16 -14.4682 2.00000
17 -14.0315 2.00000
18 -13.8569 2.00000
19 -12.0016 2.00000
20 -11.2873 2.00000
21 -10.9593 2.00000
22 -10.6381 2.00000
23 -10.5132 2.00000
24 -10.3691 2.00000
25 -10.1808 2.00000
26 -10.1750 2.00000
27 -10.0449 2.00000
28 -10.0033 2.00000
29 -9.9507 2.00000
30 -9.9137 2.00000
31 -9.5754 2.00000
32 -9.0445 2.00000
33 -8.8281 2.00000
34 -8.7371 2.00000
35 -8.6348 2.00000
36 -8.5377 2.00000
37 -8.3539 2.00000
38 -8.1661 2.00000
39 -8.0780 2.00000
40 -8.0140 2.00000
41 -7.9558 2.00000
42 -7.9143 2.00000
43 -7.2233 2.00000
44 -6.7116 2.00000
45 -6.2278 2.00000
46 -5.9159 2.00000
47 -4.3984 2.00050
48 -4.0152 2.02374
49 -3.9930 1.97576
50 -1.1014 -0.00000
51 -0.3482 -0.00000
52 -0.1056 -0.00000
53 0.0995 -0.00000
54 0.1902 -0.00000
55 0.3286 -0.00000
56 0.4022 -0.00000
57 0.6144 -0.00000
58 0.6848 -0.00000
59 0.7045 -0.00000
60 0.7921 -0.00000
61 0.8255 -0.00000
62 0.9220 -0.00000
63 1.0330 -0.00000
64 1.0822 -0.00000
65 1.1277 -0.00000
66 1.1635 -0.00000
67 1.2577 -0.00000
68 1.2926 -0.00000
69 1.3421 -0.00000
70 1.4298 -0.00000
71 1.4700 -0.00000
72 1.6022 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-24.643 0.017 0.006 0.028 0.016 7.358 -0.008 -0.003
0.017 -24.706 0.017 -0.006 -0.021 -0.008 7.388 -0.008
0.006 0.017 -24.710 0.010 -0.018 -0.003 -0.008 7.390
0.028 -0.006 0.010 -24.664 0.017 -0.013 0.003 -0.005
0.016 -0.021 -0.018 0.017 -24.645 -0.007 0.010 0.009
7.358 -0.008 -0.003 -0.013 -0.007 2.507 0.004 0.001
-0.008 7.388 -0.008 0.003 0.010 0.004 2.496 0.003
-0.003 -0.008 7.390 -0.005 0.009 0.001 0.003 2.497
-0.013 0.003 -0.005 7.369 -0.008 0.006 -0.001 0.003
-0.007 0.010 0.009 -0.008 7.359 0.001 -0.005 -0.004
0.000 0.003 -0.000 0.002 0.002 0.002 -0.003 0.007
0.001 -0.007 0.004 -0.004 -0.005 -0.003 0.005 -0.011
0.001 -0.008 -0.001 0.000 -0.002 -0.000 0.004 0.000
0.000 0.001 -0.008 0.002 0.000 -0.002 -0.003 0.001
0.001 0.000 -0.001 -0.007 0.001 -0.001 -0.002 -0.002
0.002 -0.013 -0.001 0.001 -0.003 -0.000 0.007 0.000
0.001 0.002 -0.012 0.003 0.001 -0.004 -0.004 0.002
0.001 0.001 -0.000 -0.011 0.001 -0.001 -0.004 -0.003
total augmentation occupancy for first ion, spin component: 1
2.003 -0.000 -0.000 0.000 0.001 0.018 -0.000 -0.000 0.002 0.009 0.002 -0.002 -0.006 0.106 -0.073 0.006
-0.000 2.004 0.000 -0.000 -0.000 -0.000 0.017 0.002 -0.002 -0.000 0.004 0.005 -0.052 0.011 0.106 0.033
-0.000 0.000 2.003 0.001 -0.001 -0.000 0.002 0.013 0.004 -0.002 0.001 -0.005 0.035 0.105 0.088 -0.020
0.000 -0.000 0.001 2.003 0.000 0.002 -0.002 0.004 0.017 -0.000 0.002 0.003 0.106 0.077 0.096 -0.064
0.001 -0.000 -0.001 0.000 2.003 0.009 -0.000 -0.002 -0.000 0.016 0.005 0.003 -0.027 0.073 -0.066 0.018
0.018 -0.000 -0.000 0.002 0.009 0.115 -0.002 0.009 0.013 0.071 -0.005 -0.006 -0.056 0.316 -0.196 0.022
-0.000 0.017 0.002 -0.002 -0.000 -0.002 0.089 0.012 -0.011 0.012 0.043 0.001 -0.329 0.037 0.291 0.111
-0.000 0.002 0.013 0.004 -0.002 0.009 0.012 0.054 0.016 0.006 -0.016 -0.008 0.090 0.112 0.271 -0.020
0.002 -0.002 0.004 0.017 -0.000 0.013 -0.011 0.016 0.098 -0.003 0.030 -0.000 0.297 0.174 0.094 -0.088
0.009 -0.000 -0.002 -0.000 0.016 0.071 0.012 0.006 -0.003 0.101 0.027 -0.004 -0.115 0.221 -0.211 0.044
0.002 0.004 0.001 0.002 0.005 -0.005 0.043 -0.016 0.030 0.027 1.711 0.093 -0.070 0.115 -0.034 0.037
-0.002 0.005 -0.005 0.003 0.003 -0.006 0.001 -0.008 -0.000 -0.004 0.093 0.012 -0.013 -0.033 -0.040 0.003
-0.006 -0.052 0.035 0.106 -0.027 -0.056 -0.329 0.090 0.297 -0.115 -0.070 -0.013 3.894 0.358 -0.250 -1.275
0.106 0.011 0.105 0.077 0.073 0.316 0.037 0.112 0.174 0.221 0.115 -0.033 0.358 3.225 0.216 -0.111
-0.073 0.106 0.088 0.096 -0.066 -0.196 0.291 0.271 0.094 -0.211 -0.034 -0.040 -0.250 0.216 4.061 0.136
0.006 0.033 -0.020 -0.064 0.018 0.022 0.111 -0.020 -0.088 0.044 0.037 0.003 -1.275 -0.111 0.136 0.440
-0.064 -0.008 -0.063 -0.045 -0.045 -0.094 -0.013 -0.037 -0.050 -0.070 -0.013 0.010 -0.111 -0.922 -0.063 0.034
0.044 -0.064 -0.054 -0.056 0.041 0.065 -0.088 -0.080 -0.019 0.069 0.048 0.015 0.135 -0.062 -1.264 -0.059
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.14920 12.14920 12.14920
Ewald 2542.97483 2534.60212 1698.60251 590.41106 -377.05923 -31.16872
Hartree 3772.88299 3923.49748 3138.63007 533.94856 -396.08575 -99.63487
E(xc) -383.64917 -384.30697 -384.40288 0.16437 0.17858 0.17200
Local -7365.61960 -7527.73573 -5896.11052 -1124.44470 784.66920 141.05551
n-local -108.15293 -113.41316 -115.73726 -0.38919 2.93282 3.16604
augment 191.71973 193.06811 191.63533 -0.23410 -0.92939 -1.28262
Kinetic 1333.46310 1357.79434 1351.31284 2.31939 -14.79456 -13.24091
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.2318459 -4.3446143 -3.9206956 1.7753955 -1.0883336 -0.9335692
in kB -2.0089385 -2.0624719 -1.8612295 0.8428144 -0.5166528 -0.4431832
external PRESSURE = -1.9775466 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.552E+02 -.237E+02 -.607E+02 0.558E+02 0.235E+02 0.655E+02 -.594E+00 0.154E+00 -.482E+01 -.117E-02 -.127E-03 0.598E-03
-.515E+02 -.667E+02 0.527E+02 0.572E+02 0.471E+02 -.490E+02 -.560E+01 0.195E+02 -.363E+01 0.702E-03 0.156E-03 -.361E-03
0.232E+03 0.870E+02 0.923E+01 -.227E+03 -.848E+02 -.243E+02 -.553E+01 -.217E+01 0.151E+02 -.513E-03 -.320E-03 0.375E-03
-.868E+02 0.178E+03 0.942E+02 0.797E+02 -.177E+03 -.836E+02 0.705E+01 -.152E+01 -.105E+02 -.524E-03 0.266E-03 0.275E-03
-.161E+03 -.161E+03 -.629E+01 0.163E+03 0.163E+03 0.650E+01 -.206E+01 -.187E+01 -.257E+00 0.487E-03 0.268E-04 -.131E-03
0.324E+02 -.712E+02 0.218E+03 -.329E+02 0.718E+02 -.221E+03 0.612E+00 -.479E+00 0.266E+01 0.232E-03 0.615E-04 -.203E-03
-.566E+02 -.950E+02 -.164E+03 0.568E+02 0.950E+02 0.163E+03 -.299E+00 0.518E-02 0.515E+00 -.105E-03 -.438E-04 0.480E-03
-.207E+03 -.886E+02 -.836E+02 0.208E+03 0.888E+02 0.833E+02 -.203E+00 -.223E+00 0.209E+00 0.185E-03 0.956E-04 0.401E-03
-.366E+02 0.876E+02 -.237E+03 0.366E+02 -.875E+02 0.238E+03 -.104E+00 -.112E+00 -.275E+00 -.805E-04 -.443E-04 0.479E-03
0.146E+03 0.236E+03 -.778E+02 -.147E+03 -.239E+03 0.788E+02 0.733E+00 0.271E+01 -.942E+00 -.176E-03 0.550E-03 0.159E-03
0.260E+03 -.958E+02 -.801E+02 -.262E+03 0.982E+02 0.809E+02 0.213E+01 -.240E+01 -.758E+00 -.268E-03 -.420E-03 0.225E-03
-.242E+03 0.134E+03 0.351E+02 0.246E+03 -.134E+03 -.354E+02 -.307E+01 0.801E+00 0.305E+00 -.669E-04 0.279E-04 0.415E-03
0.461E+02 0.170E+03 0.223E+03 -.472E+02 -.172E+03 -.226E+03 0.119E+01 0.148E+01 0.275E+01 -.376E-03 0.172E-03 0.276E-03
-.299E+02 -.369E+02 -.589E+02 0.303E+02 0.371E+02 0.643E+02 -.341E+00 -.128E+00 -.548E+01 0.117E-03 -.138E-04 0.669E-04
-.807E+02 -.199E+01 0.256E+02 0.855E+02 0.359E-01 -.274E+02 -.473E+01 0.203E+01 0.182E+01 0.560E-04 0.586E-04 0.303E-04
-.171E+02 -.809E+02 0.189E+02 0.168E+02 0.858E+02 -.205E+02 0.339E+00 -.495E+01 0.162E+01 0.123E-03 -.112E-04 -.274E-04
0.116E+02 -.692E+02 0.515E+02 -.120E+02 0.741E+02 -.533E+02 0.498E+00 -.485E+01 0.186E+01 0.496E-04 0.201E-04 -.744E-04
0.615E+02 0.513E+01 0.470E+02 -.665E+02 -.748E+01 -.473E+02 0.500E+01 0.232E+01 0.270E+00 -.831E-04 -.374E-04 -.304E-04
-.365E+02 0.190E+02 0.732E+02 0.397E+02 -.217E+02 -.766E+02 -.318E+01 0.277E+01 0.342E+01 0.150E-05 0.728E-04 -.146E-04
0.822E+02 -.845E+01 0.102E+03 -.866E+02 0.649E+01 -.109E+03 0.437E+01 0.202E+01 0.641E+01 -.500E-04 -.292E-04 0.752E-04
0.463E+02 -.448E+02 -.334E+02 -.518E+02 0.444E+02 0.380E+02 0.560E+01 0.318E+00 -.467E+01 -.787E-04 -.518E-04 0.947E-04
-.805E+02 0.323E+02 -.261E+01 0.837E+02 -.364E+02 0.107E+01 -.323E+01 0.413E+01 0.153E+01 0.794E-04 -.128E-04 0.113E-03
-.472E+02 -.591E+02 0.170E+02 0.478E+02 0.631E+02 -.208E+02 -.600E+00 -.397E+01 0.380E+01 0.640E-04 0.337E-04 0.850E-04
-.549E+02 -.364E+02 -.682E+02 0.570E+02 0.383E+02 0.727E+02 -.209E+01 -.185E+01 -.458E+01 0.739E-04 0.257E-04 0.130E-03
-.284E+02 -.495E+01 -.894E+02 0.305E+02 0.642E+01 0.941E+02 -.207E+01 -.144E+01 -.478E+01 -.100E-04 -.165E-04 0.263E-04
-.442E+02 0.719E+02 -.303E+02 0.469E+02 -.764E+02 0.287E+02 -.272E+01 0.446E+01 0.158E+01 -.114E-06 -.109E-04 0.122E-03
0.496E+02 0.307E+02 -.643E+02 -.547E+02 -.323E+02 0.652E+02 0.519E+01 0.153E+01 -.921E+00 -.901E-06 0.292E-06 0.815E-04
0.258E+02 -.775E+02 -.606E+02 -.287E+02 0.819E+02 0.622E+02 0.287E+01 -.437E+01 -.163E+01 -.142E-04 -.247E-04 0.107E-03
-.111E+02 0.865E+02 0.208E+01 0.152E+02 -.899E+02 -.376E+01 -.406E+01 0.339E+01 0.171E+01 -.585E-04 0.109E-03 0.714E-04
0.311E+02 0.428E+02 -.795E+02 -.316E+02 -.434E+02 0.848E+02 0.463E+00 0.520E+00 -.521E+01 -.130E-04 0.915E-04 0.228E-04
0.780E+02 0.553E+02 0.175E+02 -.825E+02 -.571E+02 -.196E+02 0.457E+01 0.182E+01 0.216E+01 -.264E-04 0.114E-03 0.346E-04
0.938E+02 0.270E+01 0.179E+02 -.986E+02 -.399E+01 -.201E+02 0.475E+01 0.123E+01 0.216E+01 -.125E-03 -.195E-04 0.882E-05
0.471E+02 -.763E+02 0.685E+00 -.458E+02 0.814E+02 -.242E+01 -.132E+01 -.523E+01 0.177E+01 -.784E-04 0.153E-04 0.233E-04
0.493E+02 -.162E+02 -.805E+02 -.500E+02 0.164E+02 0.858E+02 0.688E+00 -.196E+00 -.522E+01 -.700E-04 -.232E-04 0.103E-03
-.714E+02 0.138E+02 -.427E+02 0.736E+02 -.119E+02 0.474E+02 -.219E+01 -.189E+01 -.471E+01 0.184E-04 0.643E-08 0.143E-03
-.435E+02 0.865E+02 0.239E+01 0.442E+02 -.919E+02 -.229E+01 -.683E+00 0.533E+01 -.978E-01 0.169E-04 -.480E-04 0.101E-03
-.738E+02 -.391E+00 0.582E+02 0.768E+02 0.229E+01 -.622E+02 -.301E+01 -.187E+01 0.400E+01 0.322E-05 -.104E-04 0.950E-04
-.209E+02 0.824E+01 0.913E+02 0.230E+02 -.668E+01 -.960E+02 -.214E+01 -.154E+01 0.463E+01 -.106E-03 -.198E-04 0.998E-04
0.696E+02 0.255E+02 0.504E+02 -.752E+02 -.245E+02 -.507E+02 0.552E+01 -.951E+00 0.223E+00 -.226E-04 0.238E-04 0.602E-04
-.151E+01 0.916E+02 0.279E+02 0.210E+01 -.969E+02 -.277E+02 -.626E+00 0.531E+01 -.294E+00 -.523E-04 0.692E-04 0.441E-04
0.187E+03 -.342E+03 0.104E+03 -.175E+03 0.369E+03 -.814E+02 -.118E+02 -.267E+02 -.224E+02 -.259E-03 -.387E-03 -.184E-04
-----------------------------------------------------------------------------------------------
0.107E+02 0.684E+01 0.208E+02 -.284E-13 0.114E-12 0.114E-12 -.107E+02 -.686E+01 -.208E+02 -.212E-02 0.320E-03 0.456E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73846 7.84216 7.90025 -0.014958 -0.024946 0.012761
9.03526 10.83403 5.80119 0.026720 -0.003176 0.047904
5.82961 7.13475 8.15181 -0.037005 -0.038805 0.031367
8.63736 6.30974 6.87500 -0.050995 -0.009987 -0.011046
10.13562 11.68015 6.19014 0.047379 0.085032 -0.047636
8.55330 10.91590 4.44149 0.124051 0.068223 -0.084339
8.91457 8.48480 9.64285 -0.005899 -0.018396 0.018078
10.36529 8.91154 9.41801 -0.024175 0.005476 -0.012187
8.79683 7.35855 10.67424 -0.013700 -0.007938 0.024189
5.57417 5.77503 8.57738 -0.004685 -0.033408 0.038556
4.80270 8.07679 8.57657 -0.011407 -0.035292 0.013240
10.04779 5.99177 7.00083 -0.003929 0.059094 0.034541
8.02961 5.67065 5.72243 0.016794 0.025358 0.007060
10.19588 11.69850 7.29003 0.047816 0.026450 -0.043403
11.09269 11.27559 5.81711 0.053461 0.074297 -0.058943
10.05809 12.73629 5.84118 -0.023855 -0.029189 -0.012198
8.45125 11.95493 4.04991 0.039575 -0.017082 0.050757
7.55718 10.45240 4.39681 0.002249 -0.032975 -0.050482
9.20549 10.35969 3.74379 0.040559 0.070696 -0.019594
6.46297 9.26527 6.27479 -0.022663 0.058861 0.091797
8.25033 10.83856 6.45773 0.133007 -0.070046 -0.044187
11.00159 8.06872 9.10960 -0.013253 0.007070 -0.017777
10.47323 9.70338 8.66339 -0.038989 -0.006505 -0.008756
10.78670 9.29168 10.36695 -0.023191 0.013626 -0.028452
9.22384 7.66127 11.64603 0.008698 0.034658 -0.000962
9.34818 6.46429 10.34247 -0.009764 -0.018508 0.039226
7.75138 7.05903 10.84672 0.017663 -0.000870 0.045278
8.33140 9.36149 9.97180 -0.005581 -0.027670 0.041598
6.38436 5.11066 8.24021 -0.010381 -0.024425 0.024082
5.47863 5.67028 9.68097 -0.012687 -0.033869 0.005008
4.62857 5.40403 8.13514 -0.008537 -0.026034 0.011133
3.82264 7.81325 8.13233 0.001721 -0.056759 0.012495
5.05879 9.09042 8.23806 -0.027351 -0.043883 0.035503
4.66307 8.10876 9.67882 -0.022169 -0.062448 0.033018
10.46631 6.38061 7.94066 -0.025952 0.019031 -0.035168
10.18224 4.89182 7.01712 0.004140 -0.009429 0.004928
10.67006 6.37961 6.16692 -0.034312 0.029528 -0.009891
8.47908 5.99332 4.75917 -0.022403 0.029951 0.016049
6.94955 5.87016 5.68527 -0.037316 0.033349 -0.002912
8.16616 4.57157 5.78675 -0.033423 0.012265 -0.015119
6.98884 9.53213 7.05272 -0.025252 -0.021321 -0.135517
-----------------------------------------------------------------------------------
total drift: -0.002297 -0.024226 0.000102
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -214.5528240050 eV
energy without entropy= -214.5764936523 energy(sigma->0) = -214.56071389
d Force = 0.3842743E-01[ 0.341E-01, 0.428E-01] d Energy = 0.3841144E-01 0.160E-04
d Force = 0.2067772E+02[ 0.208E+02, 0.205E+02] d Ewald = 0.2067773E+02-0.118E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.916E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 8.7524
eigenvalue spectrum of G is 42.3338 42.3338 14.8248 14.8248 3.5908 3.5908 1.7072 1.7072 0.9630 0.9630
0.9243 0.9243 0.9593 0.9593 0.6790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1604888E-01 (-0.1043883E+01)
number of electron 98.0000071 magnetization
augmentation part 10.2584548 magnetization
free energy = -0.214568863235E+03 energy without entropy= -0.214592557039E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 2) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1284642E-01 (-0.1746682E-01)
number of electron 98.0000071 magnetization
augmentation part 10.2591874 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1114
1.1114
free energy = -0.214581709658E+03 energy without entropy= -0.214605836953E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 3) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1932430E-03 (-0.1931951E-02)
number of electron 98.0000071 magnetization
augmentation part 10.2589539 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9466
1.3241 0.5690
free energy = -0.214581516415E+03 energy without entropy= -0.214605166545E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 4) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.8152805E-05 (-0.2843945E-02)
number of electron 98.0000070 magnetization
augmentation part 10.2598442 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1584
2.1832 1.0257 0.2664
free energy = -0.214581508263E+03 energy without entropy= -0.214606954469E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 5) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.8176553E-03 (-0.2208167E-03)
number of electron 98.0000071 magnetization
augmentation part 10.2596880 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2044
2.3385 1.1007 1.1007 0.2775
free energy = -0.214580690607E+03 energy without entropy= -0.214604806963E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 6) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1563416E-03 (-0.1070582E-03)
number of electron 98.0000071 magnetization
augmentation part 10.2592794 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0912
2.3354 1.1516 1.1516 0.2800 0.5375
free energy = -0.214580846949E+03 energy without entropy= -0.214604529355E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 7) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.5099408E-04 (-0.1026623E-04)
number of electron 98.0000071 magnetization
augmentation part 10.2592909 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1147
2.3301 1.3575 0.2791 0.9964 0.8624 0.8624
free energy = -0.214580897943E+03 energy without entropy= -0.214604663856E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 8) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.5607781E-05 (-0.1380531E-05)
number of electron 98.0000071 magnetization
augmentation part 10.2592909 magnetization
free energy = -0.214580903551E+03 energy without entropy= -0.214604655913E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.5270 2 -71.9918 3 -72.0754 4 -72.4455 5 -58.1792
6 -58.1555 7 -58.6131 8 -58.1254 9 -58.2013 10 -58.2394
11 -58.1161 12 -58.5333 13 -58.4447 14 -41.1554 15 -40.8527
16 -40.7686 17 -40.7861 18 -41.1079 19 -40.8521 20 -43.5685
21 -41.8024 22 -41.4115 23 -41.3509 24 -41.3391 25 -41.3941
26 -41.4531 27 -41.4798 28 -41.5677 29 -41.1189 30 -40.8245
31 -40.9014 32 -40.8418 33 -40.9181 34 -40.7566 35 -41.5136
36 -41.1676 37 -41.0321 38 -40.9960 39 -41.3068 40 -41.0950
41 -79.1623
E-fermi : -3.8329 XC(G=0): -1.3407 alpha+bet : -0.6947
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3342 2.00000
2 -25.1358 2.00000
3 -25.0502 2.00000
4 -24.9589 2.00000
5 -24.9128 2.00000
6 -22.8671 2.00000
7 -21.4629 2.00000
8 -21.4240 2.00000
9 -21.0407 2.00000
10 -19.1183 2.00000
11 -16.8214 2.00000
12 -16.6542 2.00000
13 -16.6195 2.00000
14 -16.5406 2.00000
15 -14.5786 2.00000
16 -14.4757 2.00000
17 -14.0322 2.00000
18 -13.8620 2.00000
19 -12.0075 2.00000
20 -11.2829 2.00000
21 -10.9569 2.00000
22 -10.6365 2.00000
23 -10.5136 2.00000
24 -10.3697 2.00000
25 -10.1830 2.00000
26 -10.1773 2.00000
27 -10.0454 2.00000
28 -10.0102 2.00000
29 -9.9559 2.00000
30 -9.9202 2.00000
31 -9.5855 2.00000
32 -9.0535 2.00000
33 -8.8141 2.00000
34 -8.7349 2.00000
35 -8.6377 2.00000
36 -8.5406 2.00000
37 -8.3582 2.00000
38 -8.1676 2.00000
39 -8.0822 2.00000
40 -8.0154 2.00000
41 -7.9640 2.00000
42 -7.9164 2.00000
43 -7.2086 2.00000
44 -6.7156 2.00000
45 -6.2370 2.00000
46 -5.9287 2.00000
47 -4.3923 2.00056
48 -4.0149 2.02626
49 -3.9902 1.97319
50 -1.0977 -0.00000
51 -0.3495 -0.00000
52 -0.1148 -0.00000
53 0.1000 -0.00000
54 0.1903 -0.00000
55 0.3242 -0.00000
56 0.4024 -0.00000
57 0.6098 -0.00000
58 0.6851 -0.00000
59 0.7036 -0.00000
60 0.7871 -0.00000
61 0.8165 -0.00000
62 0.9141 -0.00000
63 1.0297 -0.00000
64 1.0779 -0.00000
65 1.1201 -0.00000
66 1.1604 -0.00000
67 1.2505 -0.00000
68 1.2835 -0.00000
69 1.3365 -0.00000
70 1.4179 -0.00000
71 1.4684 -0.00000
72 1.5897 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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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0.016 -24.710 0.017 -0.004 -0.022 -0.008 7.390 -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 12.14920 12.14920 12.14920
Ewald 2537.70190 2519.05763 1702.76536 604.65090 -375.86566 -36.37997
Hartree 3767.33695 3908.86082 3141.93319 544.91684 -394.50323 -104.60633
E(xc) -383.63342 -384.29198 -384.38654 0.17771 0.17394 0.17496
Local -7354.58199 -7497.29850 -5903.97303 -1149.10519 781.36261 151.46944
n-local -108.28586 -113.52508 -115.73725 -0.22710 2.95175 3.08836
augment 191.68743 193.06905 191.67064 -0.27177 -0.92141 -1.27935
Kinetic 1333.15354 1357.59865 1351.52840 1.41554 -14.11149 -13.37275
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.4722366 -4.3802045 -4.0500235 1.5569218 -0.9134829 -0.9056405
in kB -2.1230566 -2.0793672 -1.9226240 0.7391007 -0.4336479 -0.4299250
external PRESSURE = -2.0416826 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.505E+02 -.254E+02 -.642E+02 0.511E+02 0.253E+02 0.689E+02 -.670E+00 0.241E+00 -.475E+01 -.829E-01 -.716E-01 0.323E-01
-.522E+02 -.646E+02 0.522E+02 0.580E+02 0.454E+02 -.488E+02 -.578E+01 0.192E+02 -.337E+01 0.410E-03 0.190E-01 -.473E-02
0.231E+03 0.865E+02 0.850E+01 -.226E+03 -.843E+02 -.235E+02 -.549E+01 -.213E+01 0.150E+02 -.100E-01 -.104E-01 -.207E-02
-.866E+02 0.178E+03 0.956E+02 0.797E+02 -.177E+03 -.852E+02 0.699E+01 -.154E+01 -.103E+02 -.153E-01 -.314E-02 0.816E-02
-.160E+03 -.161E+03 -.681E+01 0.162E+03 0.163E+03 0.703E+01 -.204E+01 -.193E+01 -.264E+00 0.373E-01 0.309E-01 0.115E-01
0.327E+02 -.709E+02 0.217E+03 -.332E+02 0.714E+02 -.220E+03 0.572E+00 -.544E+00 0.273E+01 -.124E-01 0.551E-02 -.469E-01
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0.461E+02 0.170E+03 0.224E+03 -.473E+02 -.171E+03 -.226E+03 0.117E+01 0.149E+01 0.275E+01 -.660E-02 0.356E-02 0.113E-01
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0.121E+02 -.695E+02 0.512E+02 -.126E+02 0.745E+02 -.530E+02 0.543E+00 -.491E+01 0.185E+01 -.128E-02 0.389E-02 -.625E-02
0.612E+02 0.542E+01 0.466E+02 -.661E+02 -.774E+01 -.469E+02 0.495E+01 0.233E+01 0.235E+00 -.715E-02 -.218E-02 -.499E-02
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0.835E+02 -.889E+01 0.101E+03 -.881E+02 0.694E+01 -.107E+03 0.453E+01 0.199E+01 0.633E+01 -.469E-02 -.519E-02 0.271E-02
0.452E+02 -.425E+02 -.334E+02 -.506E+02 0.419E+02 0.380E+02 0.555E+01 0.503E+00 -.468E+01 -.140E-01 -.693E-03 0.123E-01
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-.468E+02 -.591E+02 0.171E+02 0.473E+02 0.631E+02 -.209E+02 -.570E+00 -.397E+01 0.381E+01 0.379E-03 -.206E-02 0.350E-02
-.551E+02 -.365E+02 -.679E+02 0.572E+02 0.384E+02 0.724E+02 -.212E+01 -.187E+01 -.456E+01 -.399E-03 -.825E-03 0.114E-02
-.285E+02 -.482E+01 -.892E+02 0.305E+02 0.628E+01 0.940E+02 -.207E+01 -.142E+01 -.478E+01 -.118E-02 -.563E-03 -.964E-03
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0.496E+02 0.306E+02 -.643E+02 -.548E+02 -.321E+02 0.653E+02 0.520E+01 0.152E+01 -.922E+00 -.114E-02 -.699E-04 -.165E-02
0.258E+02 -.776E+02 -.604E+02 -.287E+02 0.820E+02 0.621E+02 0.286E+01 -.438E+01 -.164E+01 -.117E-02 -.262E-02 0.102E-02
-.113E+02 0.864E+02 0.215E+01 0.154E+02 -.898E+02 -.383E+01 -.406E+01 0.339E+01 0.171E+01 -.278E-02 0.625E-02 0.809E-03
0.311E+02 0.430E+02 -.794E+02 -.315E+02 -.436E+02 0.847E+02 0.472E+00 0.539E+00 -.521E+01 0.637E-03 0.417E-02 -.499E-02
0.778E+02 0.553E+02 0.176E+02 -.824E+02 -.572E+02 -.197E+02 0.457E+01 0.182E+01 0.217E+01 0.409E-02 0.565E-02 0.115E-02
0.937E+02 0.282E+01 0.181E+02 -.984E+02 -.410E+01 -.203E+02 0.474E+01 0.124E+01 0.217E+01 0.548E-02 -.259E-02 0.850E-03
0.469E+02 -.763E+02 0.697E+00 -.456E+02 0.815E+02 -.241E+01 -.130E+01 -.523E+01 0.175E+01 0.427E-03 -.602E-02 0.492E-03
0.494E+02 -.161E+02 -.804E+02 -.501E+02 0.162E+02 0.856E+02 0.708E+00 -.186E+00 -.521E+01 0.241E-02 -.358E-02 -.394E-02
-.714E+02 0.134E+02 -.426E+02 0.736E+02 -.115E+02 0.474E+02 -.218E+01 -.193E+01 -.472E+01 -.154E-02 -.720E-03 0.808E-03
-.437E+02 0.864E+02 0.227E+01 0.444E+02 -.916E+02 -.215E+01 -.707E+00 0.531E+01 -.113E+00 -.120E-02 0.160E-03 0.974E-03
-.738E+02 -.470E+00 0.582E+02 0.767E+02 0.236E+01 -.622E+02 -.300E+01 -.187E+01 0.400E+01 -.877E-03 -.125E-02 0.135E-02
-.209E+02 0.812E+01 0.913E+02 0.230E+02 -.655E+01 -.959E+02 -.214E+01 -.154E+01 0.463E+01 -.151E-02 -.104E-02 0.216E-02
0.696E+02 0.252E+02 0.505E+02 -.752E+02 -.242E+02 -.508E+02 0.550E+01 -.963E+00 0.226E+00 -.677E-03 0.681E-03 0.338E-02
-.134E+01 0.915E+02 0.281E+02 0.192E+01 -.968E+02 -.278E+02 -.606E+00 0.531E+01 -.280E+00 -.105E-02 0.151E-02 0.146E-02
0.184E+03 -.341E+03 0.106E+03 -.171E+03 0.367E+03 -.839E+02 -.127E+02 -.265E+02 -.219E+02 -.305E-01 -.370E-01 0.163E-01
-----------------------------------------------------------------------------------------------
0.119E+02 0.713E+01 0.198E+02 0.000E+00 0.171E-12 -.142E-13 -.118E+02 -.706E+01 -.199E+02 -.139E+00 -.738E-01 0.391E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73158 7.83482 7.90854 -0.060217 0.053473 -0.031554
9.05635 10.83557 5.79234 0.004427 -0.005108 0.009376
5.82315 7.12387 8.16197 0.022115 -0.008865 0.004218
8.63086 6.31193 6.87271 -0.015816 0.001859 0.027199
10.14896 11.69180 6.18141 0.063486 0.005403 -0.034233
8.56919 10.92323 4.43287 0.002670 -0.063643 0.065109
8.91281 8.48547 9.64780 -0.002868 -0.030790 0.005162
10.36246 8.91346 9.41569 -0.036189 0.010268 -0.017027
8.79534 7.35868 10.67897 0.009619 0.006227 0.032175
5.57012 5.76341 8.58464 -0.015299 -0.057948 0.036189
4.79483 8.06344 8.58486 -0.030095 -0.016470 0.031340
10.04269 5.99970 7.00185 -0.028282 -0.002383 -0.035203
8.02352 5.67504 5.72012 -0.018203 0.023632 -0.015704
10.21308 11.70869 7.28106 0.043529 0.027439 -0.043303
11.10958 11.29620 5.80443 0.030339 0.086184 -0.044372
10.06173 12.74565 5.83356 -0.036400 0.012961 -0.019755
8.45965 11.96055 4.05006 0.032914 0.074439 0.019319
7.57300 10.45275 4.39329 0.080740 0.007231 -0.062455
9.21935 10.37326 3.73158 0.077128 0.044087 -0.060296
6.44998 9.26546 6.27964 -0.018799 0.038071 0.082745
8.27441 10.81348 6.45340 0.149679 -0.041422 -0.073093
10.99883 8.07211 9.10454 -0.010190 -0.001657 -0.017485
10.46451 9.70446 8.65911 -0.038839 -0.010426 -0.006782
10.78948 9.29663 10.36081 -0.030890 0.009950 -0.021223
9.22277 7.65778 11.65212 0.008977 0.040553 -0.015061
9.34471 6.46417 10.34544 -0.004214 -0.026419 0.038170
7.74992 7.06085 10.85120 0.001542 -0.007102 0.048367
8.33091 9.36248 9.97687 -0.015792 -0.023976 0.040960
6.38047 5.09928 8.24727 -0.004086 -0.015960 0.019274
5.47285 5.65505 9.68742 -0.011568 -0.028778 0.017308
4.62560 5.39220 8.14028 -0.012751 -0.028000 0.009650
3.81646 7.79836 8.13781 -0.003101 -0.052437 0.009525
5.04866 9.07869 8.24865 -0.021233 -0.046711 0.033487
4.65093 8.09372 9.68698 -0.016890 -0.057662 0.025139
10.45701 6.39330 7.93963 -0.006452 0.031577 0.006234
10.18302 4.89926 7.02149 -0.000695 0.025528 0.003463
10.66440 6.38844 6.16721 -0.043282 0.022530 0.002116
8.47296 5.99866 4.75699 -0.018255 0.028518 0.020754
6.94317 5.87755 5.68246 -0.013841 0.026462 -0.000617
8.15596 4.57530 5.78170 -0.025930 0.010520 -0.011112
6.99387 9.52877 7.04585 0.013014 -0.061153 -0.078005
-----------------------------------------------------------------------------------
total drift: -0.010703 -0.009825 -0.000454
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -214.5809035508 eV
energy without entropy= -214.6046559128 energy(sigma->0) = -214.58882100
d Force = 0.2808529E-01[ 0.252E-01, 0.309E-01] d Energy = 0.2807955E-01 0.574E-05
d Force = 0.1665463E+02[ 0.168E+02, 0.166E+02] d Ewald = 0.1665462E+02 0.184E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.794E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 9.8476
eigenvalue spectrum of G is 47.4016 47.4016 17.3627 17.3627 4.2250 4.2250 1.5730 1.5730 0.9149 0.9149
1.0207 1.0207 0.8886 0.9144 0.9144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.9862569E-02 (-0.1487974E+01)
number of electron 98.0000074 magnetization
augmentation part 10.2605461 magnetization
free energy = -0.214590760512E+03 energy without entropy= -0.214614479913E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 2) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1977352E-01 (-0.2590041E-01)
number of electron 98.0000074 magnetization
augmentation part 10.2607105 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9848
0.9848
free energy = -0.214610534033E+03 energy without entropy= -0.214635612225E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 3) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1219598E-02 (-0.5820169E-02)
number of electron 98.0000074 magnetization
augmentation part 10.2592987 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8069
1.2266 0.3873
free energy = -0.214611753630E+03 energy without entropy= -0.214636242106E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 4) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.2867376E-02 (-0.5873536E-02)
number of electron 98.0000074 magnetization
augmentation part 10.2602110 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1600
2.1818 1.0346 0.2635
free energy = -0.214608886254E+03 energy without entropy= -0.214634203891E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 5) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.2627181E-03 (-0.3836619E-03)
number of electron 98.0000074 magnetization
augmentation part 10.2604163 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1679
2.2878 1.0583 1.0583 0.2672
free energy = -0.214609148972E+03 energy without entropy= -0.214633493988E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 6) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.6629050E-04 (-0.8589768E-04)
number of electron 98.0000074 magnetization
augmentation part 10.2604147 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1245
2.3010 0.2674 1.1716 1.1716 0.7107
free energy = -0.214609215263E+03 energy without entropy= -0.214633243991E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 7) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.3402441E-04 (-0.1065767E-04)
number of electron 98.0000074 magnetization
augmentation part 10.2601855 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1606
2.3031 0.2674 1.4289 0.9553 1.0044 1.0044
free energy = -0.214609249287E+03 energy without entropy= -0.214633320035E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 8) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.8809509E-05 (-0.1616770E-05)
number of electron 98.0000074 magnetization
augmentation part 10.2601855 magnetization
free energy = -0.214609258097E+03 energy without entropy= -0.214633323271E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.5183 2 -71.9995 3 -72.0896 4 -72.4246 5 -58.1853
6 -58.1543 7 -58.6102 8 -58.1240 9 -58.2017 10 -58.2508
11 -58.1411 12 -58.5210 13 -58.4358 14 -41.1723 15 -40.8483
16 -40.7857 17 -40.7721 18 -41.1218 19 -40.8232 20 -43.5687
21 -41.8374 22 -41.4030 23 -41.3547 24 -41.3399 25 -41.3965
26 -41.4499 27 -41.4896 28 -41.5557 29 -41.1244 30 -40.8416
31 -40.9147 32 -40.8587 33 -40.9532 34 -40.7717 35 -41.4955
36 -41.1539 37 -41.0228 38 -40.9912 39 -41.3022 40 -41.0771
41 -79.1738
E-fermi : -3.8390 XC(G=0): -1.3398 alpha+bet : -0.6947
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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6 -22.8670 2.00000
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30 -9.9140 2.00000
31 -9.5871 2.00000
32 -9.0571 2.00000
33 -8.8038 2.00000
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55 0.3232 -0.00000
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57 0.6077 -0.00000
58 0.6949 -0.00000
59 0.7101 -0.00000
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61 0.8191 -0.00000
62 0.9112 -0.00000
63 1.0302 -0.00000
64 1.0771 -0.00000
65 1.1275 -0.00000
66 1.1579 -0.00000
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68 1.2761 -0.00000
69 1.3355 -0.00000
70 1.4115 -0.00000
71 1.4712 -0.00000
72 1.5925 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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 12.14920 12.14920 12.14920
Ewald 2534.76161 2503.45455 1710.81793 622.29147 -375.41729 -42.21956
Hartree 3763.96588 3894.59860 3149.07285 558.89701 -392.59285 -110.60361
E(xc) -383.63513 -384.29243 -384.38745 0.18834 0.16967 0.18117
Local -7347.77501 -7467.51708 -5919.65400 -1180.09090 778.40939 163.48957
n-local -108.34921 -113.43838 -115.67358 -0.12135 2.90086 3.04014
augment 191.66085 193.06776 191.73220 -0.29716 -0.89287 -1.29009
Kinetic 1332.72197 1357.50866 1351.94877 0.47746 -13.56115 -13.43773
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.4998322 -4.4691102 -3.9940795 1.3448686 -0.9842528 -0.8401198
in kB -2.1361568 -2.1215725 -1.8960663 0.6384349 -0.4672437 -0.3988210
external PRESSURE = -2.0512652 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.449E+02 -.243E+02 -.701E+02 0.456E+02 0.242E+02 0.747E+02 -.729E+00 0.204E+00 -.459E+01 -.308E-01 -.158E-01 0.106E-01
-.541E+02 -.621E+02 0.521E+02 0.603E+02 0.431E+02 -.490E+02 -.609E+01 0.190E+02 -.308E+01 0.314E-02 0.783E-02 -.355E-02
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0.852E+02 -.944E+01 0.997E+02 -.899E+02 0.752E+01 -.106E+03 0.470E+01 0.197E+01 0.619E+01 -.281E-02 -.169E-02 0.881E-03
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0.258E+02 -.777E+02 -.603E+02 -.286E+02 0.820E+02 0.620E+02 0.284E+01 -.437E+01 -.164E+01 -.879E-03 -.683E-03 0.296E-03
-.117E+02 0.863E+02 0.227E+01 0.157E+02 -.897E+02 -.396E+01 -.406E+01 0.338E+01 0.171E+01 -.167E-02 0.207E-02 0.916E-03
0.309E+02 0.432E+02 -.794E+02 -.314E+02 -.438E+02 0.846E+02 0.476E+00 0.559E+00 -.522E+01 -.461E-03 0.154E-02 -.158E-02
0.776E+02 0.554E+02 0.178E+02 -.822E+02 -.572E+02 -.200E+02 0.456E+01 0.183E+01 0.218E+01 0.853E-03 0.222E-02 0.958E-03
0.935E+02 0.300E+01 0.183E+02 -.982E+02 -.430E+01 -.205E+02 0.473E+01 0.125E+01 0.219E+01 0.137E-02 -.249E-03 0.630E-03
0.465E+02 -.764E+02 0.756E+00 -.453E+02 0.816E+02 -.245E+01 -.128E+01 -.524E+01 0.173E+01 -.709E-03 -.111E-02 0.107E-03
0.495E+02 -.158E+02 -.802E+02 -.502E+02 0.159E+02 0.854E+02 0.730E+00 -.168E+00 -.521E+01 0.246E-04 -.832E-03 -.144E-02
-.714E+02 0.132E+02 -.424E+02 0.736E+02 -.112E+02 0.471E+02 -.216E+01 -.195E+01 -.470E+01 -.705E-03 -.575E-04 0.730E-03
-.440E+02 0.863E+02 0.206E+01 0.447E+02 -.916E+02 -.192E+01 -.728E+00 0.531E+01 -.140E+00 -.420E-03 -.342E-03 0.683E-03
-.738E+02 -.566E+00 0.583E+02 0.768E+02 0.246E+01 -.623E+02 -.301E+01 -.188E+01 0.400E+01 -.271E-03 -.323E-03 0.690E-03
-.209E+02 0.806E+01 0.913E+02 0.230E+02 -.649E+01 -.959E+02 -.214E+01 -.154E+01 0.463E+01 -.103E-02 -.271E-03 0.898E-03
0.697E+02 0.249E+02 0.507E+02 -.752E+02 -.239E+02 -.509E+02 0.550E+01 -.973E+00 0.230E+00 -.696E-03 0.608E-03 0.139E-02
-.123E+01 0.915E+02 0.282E+02 0.180E+01 -.968E+02 -.279E+02 -.593E+00 0.530E+01 -.283E+00 -.734E-03 0.365E-03 0.656E-03
0.180E+03 -.342E+03 0.110E+03 -.167E+03 0.368E+03 -.886E+02 -.137E+02 -.266E+02 -.211E+02 -.818E-02 -.154E-01 0.105E-01
-----------------------------------------------------------------------------------------------
0.129E+02 0.750E+01 0.185E+02 0.568E-13 -.398E-12 -.853E-13 -.128E+02 -.751E+01 -.186E+02 -.771E-01 0.871E-02 0.321E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.72230 7.82663 7.91914 -0.008717 0.046563 -0.030631
9.08086 10.83455 5.78135 0.125147 0.032470 -0.030350
5.81601 7.11278 8.17284 -0.007859 -0.028788 0.019085
8.62382 6.31754 6.86998 -0.031424 -0.002533 0.015834
10.16565 11.70396 6.17212 0.038473 -0.058267 -0.087221
8.58393 10.92777 4.42642 0.121451 -0.015446 -0.022227
8.91004 8.48603 9.65032 -0.033976 -0.006550 0.021472
10.35796 8.91631 9.41194 -0.019783 -0.038670 -0.014929
8.79292 7.35971 10.68211 0.049317 -0.009233 0.016684
5.56471 5.74964 8.59349 0.017823 -0.026684 -0.002974
4.78364 8.04861 8.59537 -0.022770 -0.032419 0.029934
10.03524 6.00897 7.00118 -0.007468 0.010190 0.017770
8.01610 5.68135 5.71695 -0.013161 0.005063 0.015448
10.23044 11.71937 7.27046 0.046044 0.023306 -0.006182
11.13130 11.32117 5.79199 0.001403 0.092035 -0.032745
10.06445 12.75651 5.82641 -0.043249 0.022834 -0.025870
8.46876 11.96864 4.05020 0.027791 0.033774 0.041994
7.59227 10.45351 4.38769 0.016999 -0.025944 -0.056149
9.23525 10.38764 3.71447 0.030030 0.071113 -0.008107
6.44209 9.25652 6.29139 0.001952 0.047572 0.100042
8.30692 10.79346 6.44653 0.045676 -0.038501 -0.000647
10.99476 8.07528 9.09836 -0.020810 0.014415 -0.009858
10.45612 9.70599 8.65428 -0.043963 0.001351 -0.020658
10.78983 9.30128 10.35387 -0.036056 0.009959 -0.010913
9.22129 7.65659 11.65495 0.016491 0.043435 -0.002931
9.34037 6.46430 10.34603 -0.008255 -0.015915 0.049922
7.74779 7.06280 10.85426 -0.015925 -0.009270 0.054214
8.32968 9.36421 9.98208 -0.011449 -0.048002 0.023069
6.37731 5.08838 8.25469 -0.013161 -0.010488 0.022832
5.46677 5.63783 9.69509 -0.012740 -0.022303 0.032527
4.62216 5.37782 8.14633 -0.018783 -0.028154 0.007315
3.80752 7.78068 8.14524 -0.003460 -0.046061 0.004681
5.03470 9.06556 8.26245 -0.018070 -0.035368 0.028855
4.63548 8.07555 9.69710 -0.009131 -0.051232 0.019743
10.44650 6.40873 7.93919 -0.015453 0.009700 -0.026237
10.18023 4.90959 7.02627 0.004894 0.012561 -0.003463
10.65714 6.39895 6.16785 -0.038634 0.019295 -0.012152
8.46599 6.00461 4.75447 -0.009461 0.032493 0.012865
6.93627 5.88573 5.67864 -0.018875 0.026350 0.001114
8.14605 4.58083 5.77878 -0.026535 0.022074 -0.017547
7.00847 9.51816 7.04237 -0.034324 -0.026726 -0.113610
-----------------------------------------------------------------------------------
total drift: 0.000507 -0.001575 0.000128
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -214.6092580969 eV
energy without entropy= -214.6333232708 energy(sigma->0) = -214.61727982
d Force = 0.2835654E-01[ 0.255E-01, 0.312E-01] d Energy = 0.2835455E-01 0.199E-05
d Force = 0.1049112E+02[ 0.107E+02, 0.103E+02] d Ewald = 0.1049077E+02 0.348E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.754E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 8.9567
eigenvalue spectrum of G is 35.8658 35.8658 19.2825 19.2825 7.0653 7.0653 1.6381 1.6381 0.9935 0.9935
1.1495 1.1495 0.4996 0.9304 0.9304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.8036801E-02 (-0.1708783E+00)
number of electron 98.0000071 magnetization
augmentation part 10.2610426 magnetization
free energy = -0.214617286088E+03 energy without entropy= -0.214641482594E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 2) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2001370E-02 (-0.2868111E-02)
number of electron 98.0000071 magnetization
augmentation part 10.2609993 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0705
1.0705
free energy = -0.214619287459E+03 energy without entropy= -0.214643249594E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 3) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.5550285E-04 (-0.1880463E-03)
number of electron 98.0000071 magnetization
augmentation part 10.2611607 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9322
1.3853 0.4790
free energy = -0.214619342962E+03 energy without entropy= -0.214644187075E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 4) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1996280E-03 (-0.1532726E-03)
number of electron 98.0000071 magnetization
augmentation part 10.2610235 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1702
2.2462 0.9920 0.2725
free energy = -0.214619143334E+03 energy without entropy= -0.214643011568E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 5) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.3836849E-05 (-0.6460409E-04)
number of electron 98.0000071 magnetization
augmentation part 10.2612985 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1517
2.2989 1.0188 1.0188 0.2703
free energy = -0.214619147171E+03 energy without entropy= -0.214643338559E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 6) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.3904048E-04 (-0.8040973E-05)
number of electron 98.0000071 magnetization
augmentation part 10.2611852 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1995
2.3657 0.2703 0.7594 1.3010 1.3010
free energy = -0.214619186211E+03 energy without entropy= -0.214643349598E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 7) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.5637899E-05 (-0.1010871E-05)
number of electron 98.0000071 magnetization
augmentation part 10.2611852 magnetization
free energy = -0.214619191849E+03 energy without entropy= -0.214643341646E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.5215 2 -72.0064 3 -72.0905 4 -72.4217 5 -58.1889
6 -58.1559 7 -58.6130 8 -58.1242 9 -58.2022 10 -58.2526
11 -58.1484 12 -58.5173 13 -58.4327 14 -41.1696 15 -40.8581
16 -40.7833 17 -40.7435 18 -41.0971 19 -40.8469 20 -43.5919
21 -41.8177 22 -41.4115 23 -41.3475 24 -41.3408 25 -41.4064
26 -41.4557 27 -41.4659 28 -41.5620 29 -41.1255 30 -40.8285
31 -40.9051 32 -40.8587 33 -40.9645 34 -40.7754 35 -41.4994
36 -41.1513 37 -41.0194 38 -40.9858 39 -41.3009 40 -41.0755
41 -79.1822
E-fermi : -3.8358 XC(G=0): -1.3369 alpha+bet : -0.6947
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3427 2.00000
2 -25.1327 2.00000
3 -25.0424 2.00000
4 -24.9527 2.00000
5 -24.9100 2.00000
6 -22.8796 2.00000
7 -21.4738 2.00000
8 -21.4090 2.00000
9 -21.0472 2.00000
10 -19.1131 2.00000
11 -16.8153 2.00000
12 -16.6562 2.00000
13 -16.6224 2.00000
14 -16.5548 2.00000
15 -14.5716 2.00000
16 -14.4807 2.00000
17 -14.0359 2.00000
18 -13.8633 2.00000
19 -12.0146 2.00000
20 -11.2997 2.00000
21 -10.9524 2.00000
22 -10.6414 2.00000
23 -10.5099 2.00000
24 -10.3701 2.00000
25 -10.1878 2.00000
26 -10.1733 2.00000
27 -10.0564 2.00000
28 -10.0209 2.00000
29 -9.9591 2.00000
30 -9.9173 2.00000
31 -9.5892 2.00000
32 -9.0630 2.00000
33 -8.8012 2.00000
34 -8.7266 2.00000
35 -8.6344 2.00000
36 -8.5516 2.00000
37 -8.3505 2.00000
38 -8.1682 2.00000
39 -8.0851 2.00000
40 -8.0077 2.00000
41 -7.9804 2.00000
42 -7.9098 2.00000
43 -7.1965 2.00000
44 -6.7433 2.00000
45 -6.2504 2.00000
46 -5.9694 2.00000
47 -4.3739 2.00095
48 -4.0232 2.03467
49 -3.9899 1.96438
50 -1.0656 -0.00000
51 -0.3432 -0.00000
52 -0.1215 -0.00000
53 0.1033 -0.00000
54 0.1920 -0.00000
55 0.3279 -0.00000
56 0.4053 -0.00000
57 0.6092 -0.00000
58 0.6975 -0.00000
59 0.7086 -0.00000
60 0.7903 -0.00000
61 0.8182 -0.00000
62 0.9143 -0.00000
63 1.0343 -0.00000
64 1.0815 -0.00000
65 1.1307 -0.00000
66 1.1598 -0.00000
67 1.2527 -0.00000
68 1.2853 -0.00000
69 1.3392 -0.00000
70 1.4160 -0.00000
71 1.4723 -0.00000
72 1.5923 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-24.647 0.015 0.003 0.029 0.016 7.360 -0.007 -0.002
0.015 -24.703 0.017 -0.003 -0.022 -0.007 7.387 -0.008
0.003 0.017 -24.707 0.009 -0.017 -0.002 -0.008 7.389
0.029 -0.003 0.009 -24.664 0.015 -0.013 0.001 -0.004
0.016 -0.022 -0.017 0.015 -24.648 -0.007 0.010 0.008
7.360 -0.007 -0.002 -0.013 -0.007 2.507 0.003 0.000
-0.007 7.387 -0.008 0.001 0.010 0.003 2.496 0.003
-0.002 -0.008 7.389 -0.004 0.008 0.000 0.003 2.497
-0.013 0.001 -0.004 7.369 -0.007 0.006 -0.000 0.002
-0.007 0.010 0.008 -0.007 7.360 0.001 -0.005 -0.004
0.000 0.003 -0.000 0.002 0.002 0.002 -0.003 0.006
0.000 -0.007 0.003 -0.004 -0.005 -0.002 0.005 -0.010
0.001 -0.007 -0.001 0.000 -0.002 -0.000 0.004 0.000
0.000 0.002 -0.007 0.001 0.000 -0.002 -0.003 0.001
0.001 0.000 -0.000 -0.006 0.001 -0.001 -0.002 -0.002
0.001 -0.011 -0.001 0.001 -0.003 -0.000 0.007 0.000
0.001 0.003 -0.011 0.003 0.001 -0.004 -0.004 0.002
0.001 0.001 0.000 -0.009 0.001 -0.001 -0.004 -0.003
total augmentation occupancy for first ion, spin component: 1
2.003 -0.000 -0.000 0.000 0.000 0.018 -0.001 -0.001 0.002 0.008 0.002 -0.002 -0.002 0.107 -0.076 0.004
-0.000 2.004 0.000 -0.000 -0.000 -0.000 0.018 0.003 -0.002 -0.000 0.004 0.005 -0.057 0.011 0.107 0.036
-0.000 0.000 2.003 0.001 -0.001 -0.001 0.002 0.013 0.004 -0.002 0.001 -0.004 0.036 0.096 0.085 -0.020
0.000 -0.000 0.001 2.003 0.000 0.002 -0.002 0.004 0.017 -0.000 0.002 0.002 0.108 0.079 0.092 -0.065
0.000 -0.000 -0.001 0.000 2.003 0.008 -0.000 -0.002 -0.000 0.015 0.005 0.002 -0.028 0.074 -0.062 0.019
0.018 -0.000 -0.001 0.002 0.008 0.113 -0.003 0.007 0.014 0.070 -0.003 -0.006 -0.048 0.317 -0.203 0.019
-0.001 0.018 0.002 -0.002 -0.000 -0.003 0.092 0.011 -0.011 0.013 0.044 0.001 -0.337 0.039 0.296 0.114
-0.001 0.003 0.013 0.004 -0.002 0.007 0.011 0.053 0.014 0.005 -0.015 -0.008 0.090 0.098 0.267 -0.020
0.002 -0.002 0.004 0.017 -0.000 0.014 -0.011 0.014 0.099 -0.003 0.027 -0.001 0.300 0.177 0.093 -0.089
0.008 -0.000 -0.002 -0.000 0.015 0.070 0.013 0.005 -0.003 0.100 0.027 -0.004 -0.119 0.223 -0.207 0.046
0.002 0.004 0.001 0.002 0.005 -0.003 0.044 -0.015 0.027 0.027 1.711 0.093 -0.073 0.100 -0.025 0.038
-0.002 0.005 -0.004 0.002 0.002 -0.006 0.001 -0.008 -0.001 -0.004 0.093 0.012 -0.013 -0.036 -0.038 0.003
-0.002 -0.057 0.036 0.108 -0.028 -0.048 -0.337 0.090 0.300 -0.119 -0.073 -0.013 3.888 0.356 -0.218 -1.272
0.107 0.011 0.096 0.079 0.074 0.317 0.039 0.098 0.177 0.223 0.100 -0.036 0.356 3.263 0.184 -0.108
-0.076 0.107 0.085 0.092 -0.062 -0.203 0.296 0.267 0.093 -0.207 -0.025 -0.038 -0.218 0.184 4.040 0.122
0.004 0.036 -0.020 -0.065 0.019 0.019 0.114 -0.020 -0.089 0.046 0.038 0.003 -1.272 -0.108 0.122 0.439
-0.065 -0.008 -0.058 -0.046 -0.045 -0.094 -0.014 -0.033 -0.051 -0.071 -0.004 0.011 -0.108 -0.937 -0.051 0.032
0.045 -0.064 -0.052 -0.054 0.039 0.068 -0.089 -0.079 -0.018 0.068 0.043 0.014 0.122 -0.050 -1.256 -0.054
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.14920 12.14920 12.14920
Ewald 2531.95992 2498.09441 1713.08107 627.23527 -376.11586 -44.03668
Hartree 3761.49223 3889.39015 3150.66997 562.95885 -392.87150 -112.67615
E(xc) -383.62759 -384.28578 -384.37853 0.19307 0.16618 0.18379
Local -7342.44058 -7456.87937 -5923.61421 -1188.99242 779.27203 167.56927
n-local -108.40681 -113.44598 -115.68595 -0.08135 2.87391 2.99478
augment 191.65460 193.06806 191.75378 -0.30467 -0.88290 -1.28934
Kinetic 1332.53988 1357.41663 1352.06168 0.19733 -13.29356 -13.51585
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.6791421 -4.4926669 -3.9629822 1.2060830 -0.8516905 -0.7701882
in kB -2.2212787 -2.1327553 -1.8813038 0.5725508 -0.4043138 -0.3656231
external PRESSURE = -2.0784459 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.433E+02 -.254E+02 -.712E+02 0.440E+02 0.252E+02 0.757E+02 -.766E+00 0.264E+00 -.457E+01 -.694E-02 0.472E-02 0.713E-03
-.542E+02 -.614E+02 0.513E+02 0.603E+02 0.427E+02 -.481E+02 -.609E+01 0.187E+02 -.303E+01 0.352E-02 -.141E-03 -.325E-02
0.230E+03 0.860E+02 0.724E+01 -.225E+03 -.839E+02 -.222E+02 -.549E+01 -.210E+01 0.150E+02 -.285E-02 0.151E-02 0.162E-02
-.864E+02 0.178E+03 0.979E+02 0.795E+02 -.176E+03 -.878E+02 0.689E+01 -.165E+01 -.101E+02 -.152E-02 0.211E-02 0.163E-02
-.158E+03 -.161E+03 -.732E+01 0.160E+03 0.163E+03 0.756E+01 -.205E+01 -.196E+01 -.285E+00 0.142E-02 0.643E-04 -.116E-02
0.335E+02 -.705E+02 0.216E+03 -.341E+02 0.711E+02 -.219E+03 0.607E+00 -.453E+00 0.271E+01 0.290E-02 -.383E-03 -.165E-03
-.563E+02 -.963E+02 -.163E+03 0.566E+02 0.963E+02 0.162E+03 -.295E+00 -.204E-01 0.497E+00 -.105E-02 0.132E-02 0.916E-03
-.206E+03 -.892E+02 -.826E+02 0.207E+03 0.894E+02 0.824E+02 -.212E+00 -.200E+00 0.188E+00 -.445E-03 0.323E-03 0.298E-03
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0.144E+03 0.236E+03 -.774E+02 -.145E+03 -.239E+03 0.784E+02 0.719E+00 0.273E+01 -.951E+00 -.109E-02 0.299E-02 0.432E-03
0.258E+03 -.957E+02 -.795E+02 -.261E+03 0.979E+02 0.803E+02 0.216E+01 -.225E+01 -.807E+00 -.173E-02 -.614E-03 0.657E-03
-.243E+03 0.133E+03 0.361E+02 0.246E+03 -.134E+03 -.364E+02 -.308E+01 0.774E+00 0.307E+00 0.832E-03 0.140E-02 0.154E-02
0.462E+02 0.169E+03 0.224E+03 -.473E+02 -.171E+03 -.227E+03 0.116E+01 0.148E+01 0.277E+01 -.203E-02 0.146E-02 0.263E-03
-.299E+02 -.363E+02 -.589E+02 0.303E+02 0.364E+02 0.643E+02 -.373E+00 -.121E+00 -.549E+01 0.206E-03 0.381E-05 0.692E-03
-.805E+02 -.321E+01 0.256E+02 0.853E+02 0.140E+01 -.275E+02 -.475E+01 0.188E+01 0.185E+01 0.264E-03 0.134E-03 -.181E-04
-.154E+02 -.810E+02 0.185E+02 0.148E+02 0.860E+02 -.201E+02 0.475E+00 -.498E+01 0.161E+01 0.420E-03 0.117E-04 -.289E-04
0.128E+02 -.694E+02 0.504E+02 -.133E+02 0.742E+02 -.521E+02 0.586E+00 -.486E+01 0.178E+01 0.230E-03 0.521E-04 -.246E-03
0.610E+02 0.574E+01 0.463E+02 -.659E+02 -.810E+01 -.466E+02 0.494E+01 0.235E+01 0.233E+00 -.795E-03 -.381E-03 0.112E-03
-.362E+02 0.180E+02 0.735E+02 0.395E+02 -.207E+02 -.771E+02 -.319E+01 0.268E+01 0.353E+01 0.191E-03 0.119E-03 0.112E-04
0.860E+02 -.976E+01 0.992E+02 -.908E+02 0.782E+01 -.105E+03 0.479E+01 0.196E+01 0.618E+01 0.175E-03 0.338E-03 0.161E-02
0.438E+02 -.395E+02 -.336E+02 -.492E+02 0.388E+02 0.383E+02 0.550E+01 0.710E+00 -.473E+01 -.103E-02 -.608E-03 0.952E-03
-.805E+02 0.320E+02 -.218E+01 0.837E+02 -.361E+02 0.600E+00 -.324E+01 0.412E+01 0.156E+01 -.498E-04 0.591E-04 0.134E-03
-.463E+02 -.592E+02 0.172E+02 0.468E+02 0.632E+02 -.211E+02 -.537E+00 -.396E+01 0.381E+01 -.138E-03 -.963E-04 0.336E-03
-.553E+02 -.367E+02 -.675E+02 0.575E+02 0.386E+02 0.720E+02 -.216E+01 -.189E+01 -.454E+01 -.679E-04 0.742E-04 0.163E-03
-.286E+02 -.479E+01 -.892E+02 0.307E+02 0.626E+01 0.941E+02 -.208E+01 -.141E+01 -.480E+01 -.806E-04 0.121E-03 -.234E-03
-.442E+02 0.719E+02 -.300E+02 0.469E+02 -.764E+02 0.285E+02 -.269E+01 0.447E+01 0.160E+01 0.802E-04 0.298E-03 0.206E-03
0.494E+02 0.303E+02 -.644E+02 -.545E+02 -.318E+02 0.653E+02 0.517E+01 0.151E+01 -.918E+00 -.614E-05 0.386E-03 0.633E-04
0.258E+02 -.777E+02 -.603E+02 -.287E+02 0.821E+02 0.620E+02 0.285E+01 -.438E+01 -.165E+01 -.250E-03 0.805E-04 0.162E-04
-.118E+02 0.863E+02 0.226E+01 0.158E+02 -.897E+02 -.395E+01 -.407E+01 0.338E+01 0.171E+01 -.411E-03 0.550E-03 0.252E-03
0.309E+02 0.432E+02 -.793E+02 -.314E+02 -.438E+02 0.845E+02 0.481E+00 0.565E+00 -.520E+01 -.234E-03 0.504E-03 -.259E-03
0.775E+02 0.554E+02 0.178E+02 -.821E+02 -.572E+02 -.199E+02 0.455E+01 0.182E+01 0.218E+01 -.248E-04 0.690E-03 0.211E-03
0.934E+02 0.305E+01 0.184E+02 -.981E+02 -.434E+01 -.206E+02 0.472E+01 0.125E+01 0.219E+01 0.122E-03 0.391E-03 0.130E-03
0.465E+02 -.764E+02 0.738E+00 -.452E+02 0.816E+02 -.243E+01 -.127E+01 -.524E+01 0.172E+01 -.113E-03 0.471E-03 -.238E-03
0.495E+02 -.157E+02 -.802E+02 -.502E+02 0.158E+02 0.854E+02 0.736E+00 -.164E+00 -.521E+01 -.183E-03 0.202E-03 -.410E-03
-.714E+02 0.131E+02 -.423E+02 0.736E+02 -.111E+02 0.470E+02 -.216E+01 -.196E+01 -.471E+01 -.866E-06 0.245E-03 0.234E-03
-.441E+02 0.863E+02 0.202E+01 0.448E+02 -.916E+02 -.188E+01 -.741E+00 0.531E+01 -.145E+00 0.156E-03 0.310E-04 0.257E-03
-.738E+02 -.606E+00 0.583E+02 0.767E+02 0.251E+01 -.623E+02 -.300E+01 -.188E+01 0.400E+01 0.755E-04 0.116E-03 0.358E-03
-.209E+02 0.800E+01 0.913E+02 0.230E+02 -.643E+01 -.959E+02 -.214E+01 -.155E+01 0.463E+01 -.306E-03 0.129E-03 0.149E-03
0.697E+02 0.247E+02 0.507E+02 -.753E+02 -.237E+02 -.509E+02 0.550E+01 -.981E+00 0.231E+00 -.207E-03 0.446E-03 0.202E-03
-.117E+01 0.914E+02 0.283E+02 0.173E+01 -.967E+02 -.280E+02 -.587E+00 0.531E+01 -.274E+00 -.133E-03 0.124E-03 0.621E-04
0.180E+03 -.341E+03 0.111E+03 -.165E+03 0.368E+03 -.898E+02 -.141E+02 -.266E+02 -.209E+02 -.351E-02 -.493E-03 0.120E-03
-----------------------------------------------------------------------------------------------
0.135E+02 0.744E+01 0.183E+02 -.512E-12 0.000E+00 0.853E-13 -.134E+02 -.746E+01 -.183E+02 -.141E-01 0.203E-01 0.941E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.71951 7.82582 7.92049 -0.020720 0.033887 -0.020052
9.08941 10.83585 5.77678 0.062704 -0.010697 0.083814
5.81417 7.10839 8.17661 0.004065 0.004568 0.009274
8.62116 6.31809 6.86995 -0.024308 -0.006189 0.019924
10.17095 11.70723 6.16784 0.032716 -0.013840 -0.047441
8.59256 10.92842 4.42471 -0.055238 0.083144 -0.055541
8.90863 8.48582 9.65249 -0.001697 -0.019610 0.005806
10.35677 8.91621 9.41114 -0.049505 0.011843 -0.029643
8.79427 7.35985 10.68462 -0.073140 -0.030145 0.007019
5.56373 5.74547 8.59579 -0.020222 -0.051067 0.028014
4.78068 8.04326 8.59881 -0.028353 -0.044175 0.021655
10.03328 6.01154 7.00149 -0.020519 0.007065 -0.005321
8.01332 5.68299 5.71629 -0.003497 0.016419 0.009013
10.23743 11.72327 7.26668 0.042427 0.017639 -0.024698
11.13727 11.32987 5.78657 0.025826 0.079751 -0.042722
10.06475 12.76004 5.82310 -0.040880 0.015447 -0.024165
8.47212 11.97260 4.05069 0.041607 -0.033855 0.060127
7.59851 10.45330 4.38551 0.089022 -0.001739 -0.051490
9.24076 10.39388 3.71007 0.086897 0.026894 -0.056026
6.43626 9.25855 6.29360 -0.030094 0.023706 0.052100
8.31558 10.78330 6.44499 0.113468 -0.026419 -0.063205
10.99347 8.07676 9.09648 -0.008084 -0.009125 -0.015965
10.45194 9.70634 8.65232 -0.042504 -0.017087 -0.004134
10.79025 9.30319 10.35142 -0.036826 0.007247 -0.007382
9.22124 7.65595 11.65708 0.034815 0.055663 0.019896
9.33915 6.46376 10.34854 0.007629 -0.028231 0.041872
7.74652 7.06307 10.85740 0.056089 0.007985 0.044813
8.32914 9.36373 9.98466 -0.019332 -0.036987 0.027630
6.37586 5.08382 8.25756 -0.004752 -0.010444 0.017818
5.46444 5.63207 9.69828 -0.007619 -0.016634 0.002338
4.62054 5.37315 8.14812 0.003164 -0.019010 0.014796
3.80498 7.77468 8.14702 0.006646 -0.041628 0.011713
5.03096 9.06065 8.26673 -0.016781 -0.031529 0.027763
4.63127 8.06947 9.70042 -0.008917 -0.050997 0.018008
10.44316 6.41323 7.93851 -0.006952 0.014500 -0.009398
10.18084 4.91263 7.02766 0.001969 0.009340 -0.003634
10.65429 6.40217 6.16780 -0.038007 0.018534 -0.012278
8.46373 6.00709 4.75416 -0.011004 0.031070 0.016623
6.93393 5.88876 5.67781 -0.024253 0.025884 0.001585
8.14186 4.58248 5.77639 -0.023976 0.015287 -0.013103
7.01041 9.51680 7.03807 0.008136 -0.006463 -0.055402
-----------------------------------------------------------------------------------
total drift: 0.000359 0.000444 0.002042
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -214.6191918489 eV
energy without entropy= -214.6433416458 energy(sigma->0) = -214.62724178
d Force = 0.9891970E-02[ 0.874E-02, 0.110E-01] d Energy = 0.9933752E-02-0.418E-04
d Force = 0.5898707E+01[ 0.592E+01, 0.588E+01] d Ewald = 0.5898707E+01-0.447E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.722E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 8.9956
eigenvalue spectrum of G is 38.9108 38.9108 16.4644 16.4644 7.0627 7.0627 1.8149 1.8149 0.9369 0.9369
1.1463 1.1463 0.8986 0.8986 0.4652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1163222E-01 (-0.1071091E+01)
number of electron 98.0000052 magnetization
augmentation part 10.2625394 magnetization
free energy = -0.214630818428E+03 energy without entropy= -0.214654835727E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 2) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1304761E-01 (-0.1754059E-01)
number of electron 98.0000052 magnetization
augmentation part 10.2625429 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0183
1.0183
free energy = -0.214643866037E+03 energy without entropy= -0.214669026873E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 3) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.7441470E-03 (-0.3757276E-02)
number of electron 98.0000052 magnetization
augmentation part 10.2613047 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8482
1.3079 0.3885
free energy = -0.214644610185E+03 energy without entropy= -0.214668873301E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 4) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2025587E-02 (-0.4045672E-02)
number of electron 98.0000052 magnetization
augmentation part 10.2623411 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1768
2.2609 1.0044 0.2651
free energy = -0.214642584597E+03 energy without entropy= -0.214668050277E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 5) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1982917E-03 (-0.2701426E-03)
number of electron 98.0000052 magnetization
augmentation part 10.2624247 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1804
2.3063 1.0728 1.0728 0.2696
free energy = -0.214642782889E+03 energy without entropy= -0.214667410483E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 6) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.2235085E-04 (-0.6737674E-04)
number of electron 98.0000052 magnetization
augmentation part 10.2623111 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1366
2.3160 0.2698 1.2096 1.2096 0.6780
free energy = -0.214642805240E+03 energy without entropy= -0.214667103252E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 7) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2834895E-04 (-0.8054101E-05)
number of electron 98.0000052 magnetization
augmentation part 10.2621712 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1654
2.2933 1.6107 0.2698 0.9643 0.9272 0.9272
free energy = -0.214642833589E+03 energy without entropy= -0.214667162843E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 8) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.6715695E-05 (-0.1172458E-05)
number of electron 98.0000052 magnetization
augmentation part 10.2621712 magnetization
free energy = -0.214642840304E+03 energy without entropy= -0.214667168917E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.5195 2 -72.0160 3 -72.0947 4 -72.4068 5 -58.1926
6 -58.1530 7 -58.6143 8 -58.1254 9 -58.2019 10 -58.2580
11 -58.1665 12 -58.5080 13 -58.4257 14 -41.1637 15 -40.8556
16 -40.7800 17 -40.7700 18 -41.1000 19 -40.8216 20 -43.6013
21 -41.8351 22 -41.4088 23 -41.3517 24 -41.3380 25 -41.3933
26 -41.4544 27 -41.4851 28 -41.5620 29 -41.1284 30 -40.8372
31 -40.9160 32 -40.8752 33 -40.9865 34 -40.7872 35 -41.4971
36 -41.1403 37 -41.0095 38 -40.9769 39 -41.2944 40 -41.0653
41 -79.2000
E-fermi : -3.8377 XC(G=0): -1.3392 alpha+bet : -0.6947
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3485 2.00000
2 -25.1319 2.00000
3 -25.0386 2.00000
4 -24.9498 2.00000
5 -24.9097 2.00000
6 -22.8866 2.00000
7 -21.4791 2.00000
8 -21.3999 2.00000
9 -21.0506 2.00000
10 -19.1100 2.00000
11 -16.8118 2.00000
12 -16.6569 2.00000
13 -16.6228 2.00000
14 -16.5631 2.00000
15 -14.5675 2.00000
16 -14.4889 2.00000
17 -14.0383 2.00000
18 -13.8635 2.00000
19 -12.0198 2.00000
20 -11.3080 2.00000
21 -10.9516 2.00000
22 -10.6454 2.00000
23 -10.5084 2.00000
24 -10.3741 2.00000
25 -10.1896 2.00000
26 -10.1702 2.00000
27 -10.0580 2.00000
28 -10.0258 2.00000
29 -9.9636 2.00000
30 -9.9213 2.00000
31 -9.5920 2.00000
32 -9.0635 2.00000
33 -8.7914 2.00000
34 -8.7201 2.00000
35 -8.6284 2.00000
36 -8.5634 2.00000
37 -8.3462 2.00000
38 -8.1685 2.00000
39 -8.0889 2.00000
40 -8.0121 2.00000
41 -7.9830 2.00000
42 -7.9114 2.00000
43 -7.1900 2.00000
44 -6.7594 2.00000
45 -6.2601 2.00000
46 -5.9937 2.00000
47 -4.3636 2.00128
48 -4.0263 2.03627
49 -3.9912 1.96245
50 -1.0526 -0.00000
51 -0.3414 -0.00000
52 -0.1245 -0.00000
53 0.1036 -0.00000
54 0.1928 -0.00000
55 0.3236 -0.00000
56 0.4087 -0.00000
57 0.6089 -0.00000
58 0.6995 -0.00000
59 0.7118 -0.00000
60 0.7884 -0.00000
61 0.8172 -0.00000
62 0.9086 -0.00000
63 1.0328 -0.00000
64 1.0788 -0.00000
65 1.1283 -0.00000
66 1.1570 -0.00000
67 1.2516 -0.00000
68 1.2801 -0.00000
69 1.3388 -0.00000
70 1.4134 -0.00000
71 1.4729 -0.00000
72 1.5912 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-24.647 0.015 0.003 0.028 0.016 7.360 -0.007 -0.001
0.015 -24.700 0.017 -0.002 -0.022 -0.007 7.385 -0.008
0.003 0.017 -24.704 0.008 -0.017 -0.001 -0.008 7.387
0.028 -0.002 0.008 -24.662 0.014 -0.013 0.001 -0.004
0.016 -0.022 -0.017 0.014 -24.648 -0.007 0.010 0.008
7.360 -0.007 -0.001 -0.013 -0.007 2.507 0.003 0.000
-0.007 7.385 -0.008 0.001 0.010 0.003 2.497 0.003
-0.001 -0.008 7.387 -0.004 0.008 0.000 0.003 2.498
-0.013 0.001 -0.004 7.368 -0.007 0.006 -0.000 0.002
-0.007 0.010 0.008 -0.007 7.360 0.001 -0.005 -0.004
0.000 0.003 -0.000 0.001 0.002 0.001 -0.003 0.006
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0.002 0.001 0.000 -0.009 0.000 -0.001 -0.004 -0.003
total augmentation occupancy for first ion, spin component: 1
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0.000 -0.000 0.001 2.003 0.000 0.002 -0.002 0.003 0.017 -0.000 0.002 0.002 0.108 0.080 0.090 -0.065
0.000 -0.000 -0.001 0.000 2.003 0.008 -0.000 -0.002 -0.000 0.016 0.005 0.002 -0.028 0.074 -0.060 0.019
0.018 -0.001 -0.001 0.002 0.008 0.112 -0.004 0.007 0.014 0.070 -0.002 -0.006 -0.047 0.317 -0.205 0.019
-0.001 0.018 0.002 -0.002 -0.000 -0.004 0.094 0.011 -0.011 0.013 0.043 0.001 -0.343 0.041 0.299 0.116
-0.001 0.003 0.013 0.003 -0.002 0.007 0.011 0.053 0.014 0.005 -0.015 -0.008 0.090 0.094 0.266 -0.020
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0.001 0.004 0.001 0.002 0.005 -0.002 0.043 -0.015 0.027 0.026 1.711 0.094 -0.072 0.093 -0.022 0.037
-0.001 0.005 -0.004 0.002 0.002 -0.006 0.001 -0.008 -0.001 -0.004 0.094 0.012 -0.012 -0.037 -0.038 0.003
-0.000 -0.060 0.036 0.108 -0.028 -0.047 -0.343 0.090 0.302 -0.122 -0.072 -0.012 3.901 0.345 -0.211 -1.278
0.108 0.011 0.094 0.080 0.074 0.317 0.041 0.094 0.177 0.224 0.093 -0.037 0.345 3.282 0.175 -0.103
-0.077 0.108 0.084 0.090 -0.060 -0.205 0.299 0.266 0.092 -0.204 -0.022 -0.038 -0.211 0.175 4.033 0.119
0.003 0.038 -0.021 -0.065 0.019 0.019 0.116 -0.020 -0.090 0.048 0.037 0.003 -1.278 -0.103 0.119 0.441
-0.065 -0.008 -0.056 -0.047 -0.046 -0.094 -0.015 -0.032 -0.051 -0.072 -0.001 0.012 -0.103 -0.944 -0.048 0.030
0.046 -0.065 -0.051 -0.053 0.038 0.068 -0.090 -0.079 -0.018 0.067 0.042 0.014 0.119 -0.047 -1.254 -0.053
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.14920 12.14920 12.14920
Ewald 2528.08013 2485.94374 1717.99796 641.48982 -378.30779 -49.30754
Hartree 3756.67129 3877.72883 3155.90130 574.28559 -393.28572 -117.96738
E(xc) -383.62520 -384.28451 -384.38162 0.20242 0.15952 0.18872
Local -7333.10086 -7432.99367 -5934.44641 -1214.02991 781.29174 178.33070
n-local -108.54289 -113.43361 -115.64390 -0.00111 2.80570 2.94474
augment 191.62954 193.06558 191.80582 -0.32234 -0.85108 -1.29366
Kinetic 1332.10432 1357.36378 1352.49214 -0.57533 -12.62472 -13.62342
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.6344624 -4.4606547 -4.1255019 1.0491378 -0.8123566 -0.7278239
in kB -2.2000683 -2.1175585 -1.9584550 0.4980459 -0.3856413 -0.3455120
external PRESSURE = -2.0920273 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.387E+02 -.262E+02 -.750E+02 0.395E+02 0.260E+02 0.794E+02 -.856E+00 0.291E+00 -.446E+01 -.368E-01 -.177E-01 0.114E-01
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0.698E+02 0.244E+02 0.508E+02 -.753E+02 -.234E+02 -.511E+02 0.550E+01 -.993E+00 0.236E+00 -.645E-03 0.664E-03 0.133E-02
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0.177E+03 -.341E+03 0.114E+03 -.162E+03 0.368E+03 -.939E+02 -.151E+02 -.265E+02 -.201E+02 -.136E-01 -.120E-01 0.742E-02
-----------------------------------------------------------------------------------------------
0.144E+02 0.753E+01 0.172E+02 -.369E-12 -.171E-12 0.156E-12 -.144E+02 -.755E+01 -.172E+02 -.879E-01 0.107E-01 0.219E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.71193 7.82178 7.92629 -0.014980 0.002339 0.006344
9.11191 10.83576 5.76820 0.037740 -0.047037 0.001676
5.80855 7.09868 8.18587 0.006035 -0.013346 0.012492
8.61431 6.32102 6.86935 -0.016361 -0.011721 0.022761
10.18441 11.71638 6.15805 0.043252 0.029819 -0.003428
8.60633 10.93461 4.41829 0.043838 -0.018674 -0.046286
8.90567 8.48516 9.65576 -0.021791 -0.030672 0.000860
10.35187 8.91767 9.40779 -0.027771 -0.003000 -0.012976
8.79197 7.35927 10.68863 0.029100 0.007051 0.035385
5.55935 5.73360 8.60312 0.012922 -0.021371 0.007916
4.77179 8.02922 8.60780 -0.009324 -0.011373 0.020598
10.02713 6.01885 7.00160 -0.019033 -0.000442 -0.017484
8.00670 5.68817 5.71460 -0.006359 0.016893 0.005597
10.25388 11.73282 7.25753 0.043124 0.011664 -0.049080
11.15467 11.35235 5.77344 0.021229 0.074964 -0.041658
10.06470 12.76910 5.81564 -0.037288 0.001862 -0.019316
8.48129 11.97858 4.05363 0.026509 0.031574 0.039495
7.61643 10.45324 4.37851 0.064402 -0.008761 -0.040672
9.25666 10.40783 3.69620 0.044902 0.059741 -0.014608
6.42444 9.25784 6.30146 -0.017703 0.017189 0.055798
8.34345 10.76329 6.43903 0.075232 -0.009886 -0.034508
10.98995 8.07954 9.09123 -0.016744 -0.002413 -0.011674
10.44247 9.70689 8.64799 -0.045171 -0.009426 -0.014697
10.78959 9.30760 10.34530 -0.044580 0.000748 -0.011511
9.22166 7.65695 11.66107 0.018954 0.040289 -0.017167
9.33603 6.46231 10.35311 0.006213 -0.024017 0.040975
7.74630 7.06441 10.86379 -0.004729 -0.007172 0.051100
8.32760 9.36260 9.99113 -0.026785 -0.032879 0.017878
6.37290 5.07378 8.26447 -0.005820 -0.008394 0.017114
5.45911 5.61779 9.70499 -0.007740 -0.010604 0.006620
4.61772 5.36150 8.15321 -0.007663 -0.022938 0.010183
3.79877 7.75899 8.15262 -0.010491 -0.039951 0.008015
5.02026 9.04868 8.27829 -0.023064 -0.040613 0.032530
4.61968 8.05312 9.70911 -0.009133 -0.047544 0.015281
10.43478 6.42530 7.93714 -0.001322 0.013032 -0.000204
10.18012 4.92076 7.03113 -0.000285 0.008205 -0.007468
10.64676 6.41097 6.16751 -0.038570 0.013988 -0.014006
8.45795 6.01352 4.75315 -0.008802 0.030110 0.019998
6.92769 5.89649 5.67529 -0.021150 0.022874 0.003342
8.13228 4.58713 5.77227 -0.020458 0.016260 -0.011592
7.02002 9.50999 7.03107 -0.010332 0.023632 -0.063622
-----------------------------------------------------------------------------------
total drift: -0.005766 -0.007534 0.009119
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -214.6428403042 eV
energy without entropy= -214.6671689173 energy(sigma->0) = -214.65094984
d Force = 0.2367592E-01[ 0.218E-01, 0.256E-01] d Energy = 0.2364846E-01 0.275E-04
d Force = 0.1111377E+02[ 0.112E+02, 0.110E+02] d Ewald = 0.1111360E+02 0.169E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.444E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 9.8612
eigenvalue spectrum of G is 42.8093 42.8093 18.4173 18.4173 6.2855 6.2855 3.0737 3.0737 0.8673 0.8673
1.1706 1.1706 0.9063 0.8822 0.8822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.8605794E-02 (-0.1189262E+01)
number of electron 98.0000023 magnetization
augmentation part 10.2622267 magnetization
free energy = -0.214651439382E+03 energy without entropy= -0.214675680382E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 2) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1495906E-01 (-0.1984905E-01)
number of electron 98.0000023 magnetization
augmentation part 10.2623493 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0067
1.0067
free energy = -0.214666398439E+03 energy without entropy= -0.214691812157E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 3) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.4295985E-03 (-0.3646417E-02)
number of electron 98.0000023 magnetization
augmentation part 10.2613223 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8514
1.2885 0.4142
free energy = -0.214666828038E+03 energy without entropy= -0.214691342486E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 4) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1848266E-02 (-0.4081450E-02)
number of electron 98.0000023 magnetization
augmentation part 10.2622799 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1707
2.2184 1.0190 0.2747
free energy = -0.214664979772E+03 energy without entropy= -0.214690775615E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 5) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1727333E-03 (-0.2781668E-03)
number of electron 98.0000023 magnetization
augmentation part 10.2622049 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2065
2.3090 1.1518 1.0843 0.2811
free energy = -0.214665152505E+03 energy without entropy= -0.214690185287E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 6) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1556764E-05 (-0.8409877E-04)
number of electron 98.0000023 magnetization
augmentation part 10.2620791 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1478
2.3192 1.4385 1.0881 0.2818 0.6112
free energy = -0.214665154062E+03 energy without entropy= -0.214689727603E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 7) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.4140482E-04 (-0.1022431E-04)
number of electron 98.0000023 magnetization
augmentation part 10.2620094 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1553
2.3029 1.6195 0.2815 0.9692 0.8793 0.8793
free energy = -0.214665195467E+03 energy without entropy= -0.214689802054E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 8) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.4433617E-05 (-0.1352525E-05)
number of electron 98.0000023 magnetization
augmentation part 10.2620094 magnetization
free energy = -0.214665199900E+03 energy without entropy= -0.214689833962E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.5189 2 -72.0221 3 -72.1087 4 -72.3895 5 -58.1934
6 -58.1485 7 -58.6140 8 -58.1256 9 -58.2032 10 -58.2687
11 -58.1894 12 -58.4970 13 -58.4167 14 -41.1736 15 -40.8582
16 -40.7881 17 -40.7708 18 -41.0990 19 -40.8249 20 -43.5921
21 -41.8442 22 -41.4067 23 -41.3528 24 -41.3389 25 -41.4028
26 -41.4514 27 -41.4793 28 -41.5602 29 -41.1380 30 -40.8437
31 -40.9205 32 -40.8870 33 -41.0200 34 -40.8015 35 -41.4864
36 -41.1289 37 -41.0020 38 -40.9702 39 -41.2851 40 -41.0525
41 -79.2061
E-fermi : -3.8438 XC(G=0): -1.3402 alpha+bet : -0.6947
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3493 2.00000
2 -25.1322 2.00000
3 -25.0365 2.00000
4 -24.9486 2.00000
5 -24.9104 2.00000
6 -22.8829 2.00000
7 -21.4703 2.00000
8 -21.3909 2.00000
9 -21.0614 2.00000
10 -19.1088 2.00000
11 -16.8063 2.00000
12 -16.6560 2.00000
13 -16.6199 2.00000
14 -16.5758 2.00000
15 -14.5635 2.00000
16 -14.4979 2.00000
17 -14.0420 2.00000
18 -13.8639 2.00000
19 -12.0212 2.00000
20 -11.3068 2.00000
21 -10.9445 2.00000
22 -10.6476 2.00000
23 -10.5070 2.00000
24 -10.3712 2.00000
25 -10.1907 2.00000
26 -10.1682 2.00000
27 -10.0557 2.00000
28 -10.0299 2.00000
29 -9.9693 2.00000
30 -9.9210 2.00000
31 -9.5927 2.00000
32 -9.0697 2.00000
33 -8.7868 2.00000
34 -8.7143 2.00000
35 -8.6306 2.00000
36 -8.5718 2.00000
37 -8.3387 2.00000
38 -8.1660 2.00000
39 -8.0948 2.00000
40 -8.0101 2.00000
41 -7.9903 2.00000
42 -7.9082 2.00000
43 -7.1831 2.00000
44 -6.7760 2.00000
45 -6.2755 2.00000
46 -6.0059 2.00000
47 -4.3527 2.00189
48 -4.0340 2.03848
49 -3.9963 1.95963
50 -1.0381 -0.00000
51 -0.3400 -0.00000
52 -0.1272 -0.00000
53 0.1042 -0.00000
54 0.1926 -0.00000
55 0.3217 -0.00000
56 0.4078 -0.00000
57 0.6051 -0.00000
58 0.7005 -0.00000
59 0.7214 -0.00000
60 0.7878 -0.00000
61 0.8206 -0.00000
62 0.9057 -0.00000
63 1.0306 -0.00000
64 1.0772 -0.00000
65 1.1279 -0.00000
66 1.1584 -0.00000
67 1.2492 -0.00000
68 1.2772 -0.00000
69 1.3354 -0.00000
70 1.4084 -0.00000
71 1.4758 -0.00000
72 1.5878 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-24.648 0.014 0.002 0.029 0.016 7.360 -0.007 -0.001
0.014 -24.698 0.017 -0.001 -0.022 -0.007 7.384 -0.008
0.002 0.017 -24.702 0.008 -0.016 -0.001 -0.008 7.386
0.029 -0.001 0.008 -24.661 0.014 -0.013 0.001 -0.004
0.016 -0.022 -0.016 0.014 -24.649 -0.007 0.010 0.008
7.360 -0.007 -0.001 -0.013 -0.007 2.507 0.003 -0.000
-0.007 7.384 -0.008 0.001 0.010 0.003 2.497 0.003
-0.001 -0.008 7.386 -0.004 0.008 -0.000 0.003 2.499
-0.013 0.001 -0.004 7.367 -0.006 0.006 0.000 0.002
-0.007 0.010 0.008 -0.006 7.361 0.001 -0.005 -0.004
0.000 0.003 -0.000 0.001 0.002 0.001 -0.003 0.006
-0.000 -0.007 0.003 -0.004 -0.004 -0.002 0.005 -0.009
0.000 -0.006 -0.001 0.000 -0.002 0.000 0.004 0.000
0.000 0.002 -0.007 0.001 0.000 -0.002 -0.003 0.001
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0.001 -0.011 -0.001 0.001 -0.003 0.000 0.006 0.000
0.001 0.003 -0.010 0.002 0.001 -0.004 -0.004 0.001
0.002 0.001 0.001 -0.009 -0.000 -0.001 -0.004 -0.003
total augmentation occupancy for first ion, spin component: 1
2.003 -0.000 -0.000 0.000 0.000 0.018 -0.001 -0.001 0.003 0.008 0.001 -0.001 0.002 0.108 -0.078 0.001
-0.000 2.004 0.000 -0.000 -0.000 -0.001 0.018 0.003 -0.002 -0.000 0.004 0.005 -0.062 0.011 0.108 0.039
-0.000 0.000 2.003 0.001 -0.001 -0.001 0.002 0.013 0.003 -0.002 0.001 -0.004 0.036 0.090 0.083 -0.021
0.000 -0.000 0.001 2.003 0.000 0.003 -0.002 0.003 0.017 -0.000 0.002 0.002 0.109 0.083 0.089 -0.065
0.000 -0.000 -0.001 0.000 2.003 0.008 -0.000 -0.002 -0.000 0.016 0.005 0.002 -0.029 0.075 -0.058 0.020
0.018 -0.001 -0.001 0.003 0.008 0.111 -0.004 0.006 0.014 0.070 -0.001 -0.006 -0.044 0.317 -0.209 0.018
-0.001 0.018 0.002 -0.002 -0.000 -0.004 0.095 0.011 -0.011 0.014 0.043 0.001 -0.345 0.043 0.300 0.117
-0.001 0.003 0.013 0.003 -0.002 0.006 0.011 0.053 0.014 0.005 -0.014 -0.008 0.091 0.090 0.265 -0.020
0.003 -0.002 0.003 0.017 -0.000 0.014 -0.011 0.014 0.100 -0.004 0.026 -0.001 0.303 0.180 0.093 -0.090
0.008 -0.000 -0.002 -0.000 0.016 0.070 0.014 0.005 -0.004 0.100 0.026 -0.004 -0.125 0.225 -0.203 0.049
0.001 0.004 0.001 0.002 0.005 -0.001 0.043 -0.014 0.026 0.026 1.711 0.094 -0.073 0.089 -0.018 0.037
-0.001 0.005 -0.004 0.002 0.002 -0.006 0.001 -0.008 -0.001 -0.004 0.094 0.012 -0.012 -0.038 -0.037 0.003
0.002 -0.062 0.036 0.109 -0.029 -0.044 -0.345 0.091 0.303 -0.125 -0.073 -0.012 3.900 0.343 -0.193 -1.277
0.108 0.011 0.090 0.083 0.075 0.317 0.043 0.090 0.180 0.225 0.089 -0.038 0.343 3.302 0.165 -0.102
-0.078 0.108 0.083 0.089 -0.058 -0.209 0.300 0.265 0.093 -0.203 -0.018 -0.037 -0.193 0.165 4.030 0.111
0.001 0.039 -0.021 -0.065 0.020 0.018 0.117 -0.020 -0.090 0.049 0.037 0.003 -1.277 -0.102 0.111 0.441
-0.065 -0.008 -0.054 -0.049 -0.046 -0.095 -0.015 -0.030 -0.052 -0.072 0.001 0.012 -0.101 -0.952 -0.044 0.030
0.047 -0.065 -0.050 -0.052 0.037 0.070 -0.090 -0.079 -0.019 0.067 0.039 0.013 0.111 -0.043 -1.253 -0.049
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.14920 12.14920 12.14920
Ewald 2523.86319 2472.19964 1724.37202 656.49834 -378.45967 -55.67405
Hartree 3752.08289 3864.71547 3161.85245 586.20456 -392.61279 -123.82951
E(xc) -383.61468 -384.27165 -384.37400 0.21223 0.15630 0.19169
Local -7323.90221 -7406.10216 -5947.35343 -1240.49655 780.35772 190.60815
n-local -108.58773 -113.41426 -115.56454 0.12549 2.76956 2.90397
augment 191.59188 193.06127 191.84954 -0.35318 -0.83332 -1.29761
Kinetic 1331.70573 1357.11889 1352.90850 -1.35161 -12.15191 -13.62783
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.7117290 -4.5435885 -4.1602515 0.8392855 -0.7741242 -0.7251859
in kB -2.2367483 -2.1569287 -1.9749513 0.3984250 -0.3674917 -0.3442597
external PRESSURE = -2.1228761 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.334E+02 -.271E+02 -.787E+02 0.344E+02 0.269E+02 0.830E+02 -.994E+00 0.294E+00 -.435E+01 -.478E-01 -.312E-01 0.187E-01
-.569E+02 -.562E+02 0.510E+02 0.636E+02 0.378E+02 -.485E+02 -.658E+01 0.184E+02 -.253E+01 0.773E-05 0.108E-01 -.114E-02
0.229E+03 0.855E+02 0.570E+01 -.223E+03 -.835E+02 -.206E+02 -.553E+01 -.205E+01 0.149E+02 -.676E-02 -.272E-02 0.786E-03
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0.345E+02 -.701E+02 0.214E+03 -.352E+02 0.706E+02 -.217E+03 0.745E+00 -.491E+00 0.271E+01 -.807E-02 0.483E-02 -.250E-01
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0.136E+02 -.698E+02 0.494E+02 -.143E+02 0.748E+02 -.510E+02 0.641E+00 -.493E+01 0.170E+01 -.890E-03 0.239E-02 -.327E-02
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0.258E+02 -.777E+02 -.603E+02 -.287E+02 0.821E+02 0.620E+02 0.283E+01 -.438E+01 -.168E+01 -.116E-02 -.987E-03 0.518E-03
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0.460E+02 -.764E+02 0.704E+00 -.448E+02 0.817E+02 -.235E+01 -.123E+01 -.524E+01 0.168E+01 -.777E-04 -.218E-02 0.711E-04
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-.715E+02 0.125E+02 -.420E+02 0.737E+02 -.105E+02 0.466E+02 -.213E+01 -.201E+01 -.469E+01 -.996E-03 -.217E-03 0.742E-03
-.446E+02 0.861E+02 0.179E+01 0.454E+02 -.914E+02 -.162E+01 -.791E+00 0.530E+01 -.180E+00 -.766E-03 -.189E-03 0.649E-03
-.737E+02 -.816E+00 0.585E+02 0.766E+02 0.273E+01 -.625E+02 -.299E+01 -.191E+01 0.400E+01 -.523E-03 -.609E-03 0.773E-03
-.209E+02 0.777E+01 0.913E+02 0.230E+02 -.617E+01 -.959E+02 -.215E+01 -.156E+01 0.462E+01 -.117E-02 -.486E-03 0.127E-02
0.698E+02 0.241E+02 0.510E+02 -.753E+02 -.231E+02 -.512E+02 0.549E+01 -.100E+01 0.242E+00 -.720E-03 0.552E-03 0.194E-02
-.903E+00 0.913E+02 0.286E+02 0.144E+01 -.966E+02 -.284E+02 -.559E+00 0.531E+01 -.254E+00 -.829E-03 0.762E-03 0.900E-03
0.174E+03 -.341E+03 0.117E+03 -.158E+03 0.367E+03 -.976E+02 -.161E+02 -.265E+02 -.193E+02 -.155E-01 -.167E-01 0.116E-01
-----------------------------------------------------------------------------------------------
0.157E+02 0.769E+01 0.161E+02 0.313E-12 -.114E-12 0.711E-13 -.156E+02 -.770E+01 -.162E+02 -.102E+00 -.282E-02 0.379E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.70374 7.81649 7.93434 -0.023593 0.000245 -0.012782
9.13570 10.83314 5.75824 0.080107 -0.028379 -0.025927
5.80276 7.08876 8.19565 0.003303 -0.015499 0.011553
8.60732 6.32419 6.86887 -0.019355 -0.011114 0.028141
10.19944 11.72690 6.14871 0.002497 -0.002613 -0.039912
8.62204 10.93890 4.41062 0.060856 0.009709 0.000681
8.90179 8.48371 9.65836 -0.013078 -0.014145 0.007996
10.34659 8.91903 9.40408 -0.031262 -0.013881 -0.009634
8.79157 7.35963 10.69331 -0.008388 -0.024550 0.005490
5.55549 5.72195 8.61033 0.005465 -0.018287 0.004698
4.76277 8.01518 8.61730 -0.020891 -0.021053 0.017567
10.02064 6.02623 7.00106 -0.016270 0.007099 0.009637
7.99995 5.69398 5.71284 -0.025706 0.011702 0.013833
10.27124 11.74246 7.24703 0.044900 0.007586 -0.019075
11.17316 11.37702 5.76016 0.020524 0.070335 -0.040477
10.06411 12.77805 5.80829 -0.038090 0.005865 -0.019371
8.49068 11.98596 4.05718 0.021551 0.025053 0.036101
7.63535 10.45281 4.37096 0.047348 -0.019689 -0.035650
9.27271 10.42338 3.68192 0.054898 0.048100 -0.027972
6.41462 9.25286 6.31146 0.013792 0.034382 0.080128
8.37262 10.74527 6.43247 0.043560 -0.000049 -0.027054
10.98565 8.08214 9.08559 -0.020496 0.002677 -0.006856
10.43229 9.70742 8.64309 -0.046239 -0.006102 -0.019573
10.78708 9.31161 10.33908 -0.043936 -0.000845 -0.008158
9.22228 7.65895 11.66358 0.034512 0.042276 0.009388
9.33297 6.46068 10.35720 0.006830 -0.008394 0.049712
7.74491 7.06561 10.87021 0.023706 0.000420 0.052735
8.32495 9.36107 9.99663 -0.028301 -0.035918 0.007603
6.37010 5.06396 8.27154 0.001205 -0.010149 0.013277
5.45365 5.60333 9.71197 -0.003498 -0.002846 -0.000637
4.61452 5.34867 8.15868 0.007102 -0.013179 0.012875
3.79167 7.74228 8.15869 -0.003105 -0.030334 0.013216
5.00835 9.03611 8.29082 -0.020017 -0.025806 0.029422
4.60727 8.03558 9.71835 -0.005609 -0.041622 0.009149
10.42606 6.43790 7.93582 -0.000567 0.000595 -0.012411
10.17873 4.92912 7.03437 0.001311 0.002477 -0.012325
10.63831 6.42020 6.16698 -0.030337 0.012098 -0.025715
8.45191 6.02052 4.75248 -0.001461 0.032439 0.014377
6.92106 5.90462 5.67264 -0.011604 0.019210 0.005832
8.12268 4.59243 5.76855 -0.018136 0.017258 -0.013847
7.03034 9.50543 7.02521 -0.043530 -0.005075 -0.076038
-----------------------------------------------------------------------------------
total drift: -0.020290 -0.012975 0.007907
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -214.6651999001 eV
energy without entropy= -214.6898339620 energy(sigma->0) = -214.67341125
d Force = 0.2230063E-01[ 0.209E-01, 0.237E-01] d Energy = 0.2235960E-01-0.590E-04
d Force = 0.1158706E+02[ 0.117E+02, 0.114E+02] d Ewald = 0.1158702E+02 0.443E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.431E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 11.1376
eigenvalue spectrum of G is 49.0064 49.0064 20.1614 20.1614 7.4988 7.4988 3.4586 3.4586 0.9247 0.9247
1.1518 1.1518 0.8805 0.8900 0.8900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.8456174E-02 (-0.4533101E+00)
number of electron 98.0000012 magnetization
augmentation part 10.2629060 magnetization
free energy = -0.214673651641E+03 energy without entropy= -0.214698194119E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 2) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.5552428E-02 (-0.7477219E-02)
number of electron 98.0000012 magnetization
augmentation part 10.2626721 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9415
0.9415
free energy = -0.214679204069E+03 energy without entropy= -0.214704638079E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 3) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.2851940E-03 (-0.1369475E-02)
number of electron 98.0000011 magnetization
augmentation part 10.2618094 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8334
1.3139 0.3529
free energy = -0.214679489263E+03 energy without entropy= -0.214703921999E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 4) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1104062E-02 (-0.1189028E-02)
number of electron 98.0000012 magnetization
augmentation part 10.2624056 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1758
2.2436 1.0125 0.2714
free energy = -0.214678385200E+03 energy without entropy= -0.214703766823E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 5) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.3085714E-03 (-0.1281828E-03)
number of electron 98.0000012 magnetization
augmentation part 10.2625426 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1743
2.3069 1.0586 1.0586 0.2732
free energy = -0.214678693772E+03 energy without entropy= -0.214703656673E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 6) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1184388E-04 (-0.2172472E-04)
number of electron 98.0000012 magnetization
augmentation part 10.2624907 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1741
2.3378 0.2730 1.2799 1.2799 0.6999
free energy = -0.214678705616E+03 energy without entropy= -0.214703544412E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 7) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.9889006E-05 (-0.3922167E-05)
number of electron 98.0000012 magnetization
augmentation part 10.2624907 magnetization
free energy = -0.214678715505E+03 energy without entropy= -0.214703547910E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.5185 2 -72.0241 3 -72.1179 4 -72.3838 5 -58.1937
6 -58.1446 7 -58.6142 8 -58.1256 9 -58.2031 10 -58.2758
11 -58.2036 12 -58.4912 13 -58.4126 14 -41.1712 15 -40.8574
16 -40.7912 17 -40.7640 18 -41.0927 19 -40.8179 20 -43.6094
21 -41.8426 22 -41.4053 23 -41.3531 24 -41.3403 25 -41.3939
26 -41.4526 27 -41.4900 28 -41.5579 29 -41.1427 30 -40.8508
31 -40.9270 32 -40.8986 33 -41.0399 34 -40.8118 35 -41.4854
36 -41.1194 37 -40.9929 38 -40.9636 39 -41.2851 40 -41.0463
41 -79.2073
E-fermi : -3.8478 XC(G=0): -1.3384 alpha+bet : -0.6947
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3501 2.00000
2 -25.1331 2.00000
3 -25.0353 2.00000
4 -24.9478 2.00000
5 -24.9108 2.00000
6 -22.8893 2.00000
7 -21.4741 2.00000
8 -21.3872 2.00000
9 -21.0692 2.00000
10 -19.1081 2.00000
11 -16.8038 2.00000
12 -16.6562 2.00000
13 -16.6166 2.00000
14 -16.5846 2.00000
15 -14.5632 2.00000
16 -14.4967 2.00000
17 -14.0461 2.00000
18 -13.8631 2.00000
19 -12.0242 2.00000
20 -11.3079 2.00000
21 -10.9426 2.00000
22 -10.6506 2.00000
23 -10.5068 2.00000
24 -10.3720 2.00000
25 -10.1908 2.00000
26 -10.1665 2.00000
27 -10.0592 2.00000
28 -10.0311 2.00000
29 -9.9746 2.00000
30 -9.9222 2.00000
31 -9.5940 2.00000
32 -9.0711 2.00000
33 -8.7825 2.00000
34 -8.7086 2.00000
35 -8.6263 2.00000
36 -8.5795 2.00000
37 -8.3374 2.00000
38 -8.1662 2.00000
39 -8.0981 2.00000
40 -8.0078 2.00000
41 -7.9923 2.00000
42 -7.9040 2.00000
43 -7.1797 2.00000
44 -6.7863 2.00000
45 -6.2825 2.00000
46 -6.0114 2.00000
47 -4.3489 2.00226
48 -4.0393 2.04030
49 -3.9995 1.95745
50 -1.0304 -0.00000
51 -0.3388 -0.00000
52 -0.1259 -0.00000
53 0.1051 -0.00000
54 0.1929 -0.00000
55 0.3227 -0.00000
56 0.4090 -0.00000
57 0.6053 -0.00000
58 0.7007 -0.00000
59 0.7264 -0.00000
60 0.7893 -0.00000
61 0.8243 -0.00000
62 0.9065 -0.00000
63 1.0313 -0.00000
64 1.0777 -0.00000
65 1.1301 -0.00000
66 1.1604 -0.00000
67 1.2496 -0.00000
68 1.2799 -0.00000
69 1.3370 -0.00000
70 1.4102 -0.00000
71 1.4775 0.00000
72 1.5888 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-24.648 0.014 0.001 0.029 0.016 7.360 -0.006 -0.001
0.014 -24.697 0.017 -0.001 -0.022 -0.006 7.384 -0.008
0.001 0.017 -24.701 0.008 -0.016 -0.001 -0.008 7.386
0.029 -0.001 0.008 -24.661 0.013 -0.013 0.001 -0.004
0.016 -0.022 -0.016 0.013 -24.649 -0.007 0.010 0.007
7.360 -0.006 -0.001 -0.013 -0.007 2.507 0.003 -0.000
-0.006 7.384 -0.008 0.001 0.010 0.003 2.498 0.003
-0.001 -0.008 7.386 -0.004 0.007 -0.000 0.003 2.499
-0.013 0.001 -0.004 7.367 -0.006 0.006 0.000 0.002
-0.007 0.010 0.007 -0.006 7.361 0.001 -0.005 -0.004
0.000 0.003 -0.000 0.001 0.002 0.001 -0.002 0.005
-0.000 -0.007 0.003 -0.004 -0.004 -0.001 0.005 -0.009
0.000 -0.006 -0.001 0.000 -0.002 0.000 0.004 0.000
0.000 0.002 -0.007 0.001 0.000 -0.002 -0.003 0.001
0.001 0.000 0.000 -0.006 0.000 -0.001 -0.002 -0.002
0.000 -0.010 -0.001 0.001 -0.003 0.000 0.006 0.000
0.001 0.003 -0.010 0.001 0.001 -0.004 -0.005 0.001
0.002 0.001 0.001 -0.008 -0.000 -0.001 -0.004 -0.003
total augmentation occupancy for first ion, spin component: 1
2.003 -0.000 -0.000 0.000 0.000 0.018 -0.001 -0.001 0.003 0.008 0.001 -0.001 0.003 0.108 -0.079 0.000
-0.000 2.004 0.000 -0.000 -0.000 -0.001 0.018 0.003 -0.002 -0.000 0.005 0.005 -0.063 0.011 0.108 0.040
-0.000 0.000 2.003 0.001 -0.001 -0.001 0.002 0.013 0.003 -0.002 0.001 -0.004 0.037 0.089 0.082 -0.021
0.000 -0.000 0.001 2.003 0.000 0.003 -0.002 0.003 0.017 -0.000 0.002 0.002 0.109 0.084 0.089 -0.065
0.000 -0.000 -0.001 0.000 2.003 0.008 -0.000 -0.002 -0.000 0.016 0.005 0.002 -0.029 0.075 -0.057 0.020
0.018 -0.001 -0.001 0.003 0.008 0.111 -0.005 0.006 0.014 0.070 -0.000 -0.006 -0.042 0.317 -0.212 0.017
-0.001 0.018 0.002 -0.002 -0.000 -0.005 0.096 0.011 -0.011 0.014 0.044 0.001 -0.347 0.043 0.301 0.117
-0.001 0.003 0.013 0.003 -0.002 0.006 0.011 0.053 0.013 0.005 -0.014 -0.007 0.091 0.088 0.265 -0.021
0.003 -0.002 0.003 0.017 -0.000 0.014 -0.011 0.013 0.100 -0.004 0.025 -0.001 0.303 0.180 0.093 -0.090
0.008 -0.000 -0.002 -0.000 0.016 0.070 0.014 0.005 -0.004 0.100 0.026 -0.004 -0.125 0.226 -0.203 0.049
0.001 0.005 0.001 0.002 0.005 -0.000 0.044 -0.014 0.025 0.026 1.711 0.094 -0.075 0.086 -0.015 0.038
-0.001 0.005 -0.004 0.002 0.002 -0.006 0.001 -0.007 -0.001 -0.004 0.094 0.012 -0.012 -0.038 -0.037 0.003
0.003 -0.063 0.037 0.109 -0.029 -0.042 -0.347 0.091 0.303 -0.125 -0.075 -0.012 3.902 0.342 -0.184 -1.277
0.108 0.011 0.089 0.084 0.075 0.317 0.043 0.088 0.180 0.226 0.086 -0.038 0.342 3.311 0.157 -0.101
-0.079 0.108 0.082 0.089 -0.057 -0.212 0.301 0.265 0.093 -0.203 -0.015 -0.037 -0.184 0.157 4.031 0.107
0.000 0.040 -0.021 -0.065 0.020 0.017 0.117 -0.021 -0.090 0.049 0.038 0.003 -1.277 -0.101 0.107 0.441
-0.065 -0.008 -0.053 -0.049 -0.046 -0.095 -0.015 -0.030 -0.052 -0.073 0.003 0.012 -0.100 -0.955 -0.041 0.029
0.047 -0.065 -0.050 -0.052 0.036 0.071 -0.091 -0.079 -0.019 0.067 0.038 0.013 0.107 -0.040 -1.254 -0.048
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.14920 12.14920 12.14920
Ewald 2521.82389 2464.34202 1727.94226 665.04435 -379.21932 -59.77228
Hartree 3749.53822 3857.27676 3165.42091 593.01839 -392.70198 -127.70777
E(xc) -383.61607 -384.27360 -384.37896 0.21683 0.15375 0.19354
Local -7318.96703 -7390.76751 -5954.88450 -1255.59909 780.95664 198.70057
n-local -108.63112 -113.39296 -115.54185 0.18854 2.73585 2.85607
augment 191.56795 193.06049 191.88036 -0.36640 -0.82267 -1.29581
Kinetic 1331.45249 1357.01735 1353.24941 -1.73425 -11.82627 -13.61526
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.6824657 -4.5882527 -4.1631738 0.7683643 -0.7239957 -0.6409524
in kB -2.2228564 -2.1781317 -1.9763386 0.3647573 -0.3436947 -0.3042724
external PRESSURE = -2.1257756 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.304E+02 -.284E+02 -.806E+02 0.315E+02 0.280E+02 0.849E+02 -.105E+01 0.323E+00 -.431E+01 -.160E-01 0.715E-02 0.574E-02
-.581E+02 -.542E+02 0.508E+02 0.649E+02 0.358E+02 -.484E+02 -.677E+01 0.184E+02 -.240E+01 0.762E-02 -.546E-03 -.441E-02
0.228E+03 0.853E+02 0.516E+01 -.223E+03 -.833E+02 -.200E+02 -.554E+01 -.205E+01 0.148E+02 -.524E-02 0.135E-02 0.395E-02
-.858E+02 0.179E+03 0.100E+03 0.790E+02 -.177E+03 -.903E+02 0.679E+01 -.164E+01 -.981E+01 -.329E-02 0.702E-03 0.240E-02
-.156E+03 -.161E+03 -.826E+01 0.158E+03 0.163E+03 0.852E+01 -.202E+01 -.200E+01 -.287E+00 0.439E-02 0.509E-02 -.177E-02
0.348E+02 -.701E+02 0.214E+03 -.356E+02 0.706E+02 -.217E+03 0.770E+00 -.494E+00 0.269E+01 0.250E-02 0.328E-02 -.428E-02
-.561E+02 -.966E+02 -.163E+03 0.563E+02 0.966E+02 0.162E+03 -.311E+00 -.614E-02 0.508E+00 -.249E-02 0.962E-03 0.195E-02
-.206E+03 -.900E+02 -.817E+02 0.206E+03 0.901E+02 0.815E+02 -.205E+00 -.196E+00 0.196E+00 -.159E-02 0.110E-02 0.709E-03
-.390E+02 0.857E+02 -.237E+03 0.392E+02 -.856E+02 0.237E+03 -.135E+00 -.125E+00 -.280E+00 -.233E-02 0.628E-03 0.200E-02
0.142E+03 0.236E+03 -.768E+02 -.143E+03 -.238E+03 0.778E+02 0.718E+00 0.277E+01 -.955E+00 -.248E-02 0.632E-02 0.482E-03
0.257E+03 -.953E+02 -.792E+02 -.260E+03 0.974E+02 0.801E+02 0.223E+01 -.207E+01 -.866E+00 -.878E-04 -.488E-02 0.219E-03
-.243E+03 0.133E+03 0.373E+02 0.247E+03 -.134E+03 -.376E+02 -.308E+01 0.765E+00 0.337E+00 0.272E-02 0.449E-03 0.209E-02
0.465E+02 0.168E+03 0.225E+03 -.476E+02 -.170E+03 -.228E+03 0.112E+01 0.147E+01 0.278E+01 -.517E-02 -.732E-03 -.227E-02
-.300E+02 -.358E+02 -.588E+02 0.305E+02 0.359E+02 0.643E+02 -.413E+00 -.121E+00 -.548E+01 0.388E-03 0.709E-03 0.445E-03
-.803E+02 -.492E+01 0.258E+02 0.852E+02 0.329E+01 -.277E+02 -.480E+01 0.170E+01 0.190E+01 0.119E-03 0.101E-02 -.154E-04
-.131E+02 -.810E+02 0.180E+02 0.124E+02 0.860E+02 -.196E+02 0.658E+00 -.496E+01 0.158E+01 0.755E-03 0.888E-04 -.105E-03
0.139E+02 -.699E+02 0.490E+02 -.146E+02 0.748E+02 -.506E+02 0.661E+00 -.493E+01 0.166E+01 0.287E-03 0.461E-03 -.572E-03
0.605E+02 0.670E+01 0.459E+02 -.654E+02 -.917E+01 -.462E+02 0.494E+01 0.245E+01 0.244E+00 -.111E-02 0.177E-03 -.279E-03
-.361E+02 0.167E+02 0.738E+02 0.393E+02 -.192E+02 -.774E+02 -.318E+01 0.254E+01 0.360E+01 0.129E-03 0.777E-03 -.363E-03
0.903E+02 -.112E+02 0.955E+02 -.955E+02 0.933E+01 -.101E+03 0.523E+01 0.190E+01 0.585E+01 -.293E-04 0.481E-03 0.201E-02
0.415E+02 -.348E+02 -.339E+02 -.469E+02 0.338E+02 0.386E+02 0.544E+01 0.101E+01 -.480E+01 -.224E-02 -.465E-03 0.209E-02
-.806E+02 0.316E+02 -.186E+01 0.838E+02 -.357E+02 0.270E+00 -.325E+01 0.409E+01 0.158E+01 0.762E-04 -.925E-04 0.272E-03
-.454E+02 -.594E+02 0.175E+02 0.458E+02 0.634E+02 -.213E+02 -.477E+00 -.395E+01 0.384E+01 -.245E-03 0.208E-03 0.459E-03
-.556E+02 -.372E+02 -.669E+02 0.578E+02 0.391E+02 0.714E+02 -.220E+01 -.193E+01 -.450E+01 -.233E-04 0.330E-03 0.577E-03
-.290E+02 -.523E+01 -.888E+02 0.312E+02 0.669E+01 0.936E+02 -.210E+01 -.144E+01 -.476E+01 -.512E-03 -.205E-04 -.132E-03
-.441E+02 0.719E+02 -.300E+02 0.468E+02 -.764E+02 0.284E+02 -.267E+01 0.448E+01 0.159E+01 -.382E-03 0.187E-03 0.489E-03
0.494E+02 0.299E+02 -.647E+02 -.546E+02 -.314E+02 0.657E+02 0.520E+01 0.150E+01 -.960E+00 -.272E-03 0.300E-03 0.165E-03
0.259E+02 -.777E+02 -.603E+02 -.287E+02 0.821E+02 0.620E+02 0.283E+01 -.437E+01 -.169E+01 -.656E-03 0.169E-03 0.271E-03
-.125E+02 0.860E+02 0.238E+01 0.166E+02 -.894E+02 -.409E+01 -.409E+01 0.336E+01 0.172E+01 -.104E-02 0.651E-03 0.541E-03
0.306E+02 0.435E+02 -.790E+02 -.311E+02 -.441E+02 0.842E+02 0.498E+00 0.600E+00 -.521E+01 -.555E-03 0.722E-03 -.352E-03
0.770E+02 0.555E+02 0.181E+02 -.816E+02 -.574E+02 -.203E+02 0.454E+01 0.183E+01 0.220E+01 -.184E-03 0.973E-03 0.435E-03
0.930E+02 0.348E+01 0.189E+02 -.977E+02 -.479E+01 -.211E+02 0.470E+01 0.129E+01 0.224E+01 0.193E-03 0.212E-04 0.285E-03
0.458E+02 -.765E+02 0.655E+00 -.446E+02 0.817E+02 -.229E+01 -.122E+01 -.524E+01 0.167E+01 -.181E-03 0.328E-03 -.210E-03
0.496E+02 -.151E+02 -.799E+02 -.504E+02 0.151E+02 0.851E+02 0.771E+00 -.121E+00 -.521E+01 -.265E-03 -.149E-03 -.364E-03
-.716E+02 0.124E+02 -.418E+02 0.737E+02 -.104E+02 0.465E+02 -.213E+01 -.203E+01 -.469E+01 0.175E-03 0.184E-03 0.648E-03
-.448E+02 0.860E+02 0.176E+01 0.456E+02 -.913E+02 -.159E+01 -.807E+00 0.530E+01 -.187E+00 0.275E-03 -.604E-03 0.350E-03
-.736E+02 -.867E+00 0.586E+02 0.765E+02 0.278E+01 -.626E+02 -.298E+01 -.191E+01 0.401E+01 0.387E-03 -.456E-04 0.242E-03
-.209E+02 0.768E+01 0.913E+02 0.231E+02 -.608E+01 -.959E+02 -.215E+01 -.156E+01 0.462E+01 -.683E-03 -.263E-03 -.150E-03
0.699E+02 0.239E+02 0.511E+02 -.754E+02 -.229E+02 -.513E+02 0.549E+01 -.101E+01 0.246E+00 -.807E-03 0.112E-03 0.116E-03
-.840E+00 0.913E+02 0.288E+02 0.138E+01 -.966E+02 -.285E+02 -.553E+00 0.531E+01 -.244E+00 -.546E-03 -.358E-03 -.125E-03
0.172E+03 -.341E+03 0.119E+03 -.155E+03 0.367E+03 -.997E+02 -.167E+02 -.265E+02 -.188E+02 -.362E-02 -.190E-02 0.239E-02
-----------------------------------------------------------------------------------------------
0.163E+02 0.760E+01 0.156E+02 0.284E-12 0.568E-13 -.995E-13 -.163E+02 -.762E+01 -.156E+02 -.320E-01 0.249E-01 0.159E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.69854 7.81368 7.93798 0.010968 0.017866 -0.023767
9.15094 10.83087 5.75162 0.067620 -0.031205 0.011209
5.79964 7.08277 8.20145 -0.009518 -0.016573 0.012832
8.60276 6.32548 6.86966 -0.023851 -0.016578 0.021995
10.20783 11.73293 6.14227 0.010567 -0.006279 -0.025723
8.63251 10.94164 4.40698 0.055453 0.016662 -0.037837
8.89938 8.48231 9.66003 -0.035663 -0.015359 0.006794
10.34267 8.91957 9.40179 -0.025986 -0.020151 -0.011019
8.79063 7.35893 10.69613 0.044704 0.006979 0.029882
5.55336 5.71509 8.61455 0.009833 -0.015270 0.000435
4.75728 8.00641 8.62294 -0.012601 -0.021216 0.020482
10.01659 6.03065 7.00111 -0.012276 -0.001626 -0.006449
7.99530 5.69760 5.71221 -0.009524 0.013277 0.013571
10.28231 11.74800 7.24071 0.040580 0.004026 -0.027418
11.18405 11.39273 5.75130 0.017670 0.068007 -0.041077
10.06253 12.78313 5.80348 -0.041010 0.008402 -0.019604
8.49660 11.99097 4.06024 0.020579 0.009771 0.039442
7.64761 10.45203 4.36568 0.049199 -0.020440 -0.027936
9.28359 10.43340 3.67307 0.049715 0.052444 -0.024072
6.40838 9.25199 6.31782 -0.026120 0.018385 0.028047
8.39007 10.73483 6.42792 0.046445 0.004239 -0.037127
10.98272 8.08364 9.08227 -0.024294 0.006011 -0.003786
10.42508 9.70740 8.63985 -0.047232 -0.006329 -0.019158
10.78445 9.31383 10.33525 -0.040563 0.000559 -0.003464
9.22379 7.66131 11.66550 0.021471 0.027638 -0.013219
9.33158 6.45942 10.36137 0.008246 -0.011574 0.046130
7.74523 7.06631 10.87570 -0.008950 -0.009402 0.057062
8.32260 9.35917 10.00029 -0.026955 -0.038674 0.000943
6.36869 5.05795 8.27587 0.001111 -0.008717 0.012588
5.45052 5.59520 9.71578 -0.002202 -0.000916 0.003776
4.61303 5.34127 8.16208 0.006663 -0.011630 0.009985
3.78763 7.73213 8.16241 -0.007661 -0.028297 0.012806
5.00125 9.02837 8.29867 -0.020470 -0.018383 0.027051
4.60032 8.02462 9.72387 -0.006743 -0.039732 0.006720
10.42130 6.44481 7.93470 0.003792 0.001132 -0.004558
10.17811 4.93384 7.03577 -0.000963 0.007485 -0.013090
10.63264 6.42560 6.16588 -0.034804 0.008086 -0.018795
8.44854 6.02541 4.75265 -0.004685 0.031332 0.020329
6.91702 5.90974 5.67142 -0.020558 0.019563 0.007285
8.11671 4.59584 5.76590 -0.019056 0.015924 -0.013523
7.03533 9.50265 7.02047 -0.002934 0.000563 -0.017743
-----------------------------------------------------------------------------------
total drift: 0.002537 0.000105 -0.003482
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -214.6787155048 eV
energy without entropy= -214.7035479100 energy(sigma->0) = -214.68699297
d Force = 0.1354164E-01[ 0.129E-01, 0.142E-01] d Energy = 0.1351560E-01 0.260E-04
d Force = 0.6326709E+01[ 0.638E+01, 0.627E+01] d Ewald = 0.6326671E+01 0.379E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.358E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 13.1714
eigenvalue spectrum of G is 58.4967 58.4967 28.5588 28.5588 5.0461 5.0461 2.9499 2.9499 1.1843 1.1843
1.1633 1.1633 0.9600 0.9061 0.9061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.9982196E-02 (-0.8458178E+00)
number of electron 98.0000017 magnetization
augmentation part 10.2632938 magnetization
free energy = -0.214688687812E+03 energy without entropy= -0.214713220535E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 2) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1108812E-01 (-0.1418414E-01)
number of electron 98.0000017 magnetization
augmentation part 10.2637509 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8071
0.8071
free energy = -0.214699775932E+03 energy without entropy= -0.214725948427E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 3) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1466570E-02 (-0.2282385E-02)
number of electron 98.0000017 magnetization
augmentation part 10.2625266 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8952
1.3996 0.3908
free energy = -0.214698309362E+03 energy without entropy= -0.214722891320E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 4) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.8150178E-03 (-0.1828338E-02)
number of electron 98.0000017 magnetization
augmentation part 10.2631673 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2081
2.2992 1.0097 0.3155
free energy = -0.214697494344E+03 energy without entropy= -0.214723251718E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 5) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.6456812E-04 (-0.2545936E-03)
number of electron 98.0000017 magnetization
augmentation part 10.2629981 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1859
2.3079 1.0611 1.0611 0.3136
free energy = -0.214697558912E+03 energy without entropy= -0.214722439966E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 6) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.6216281E-04 (-0.3929676E-04)
number of electron 98.0000017 magnetization
augmentation part 10.2630842 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1595
2.3017 0.3130 1.3069 1.1750 0.7009
free energy = -0.214697621075E+03 energy without entropy= -0.214722530238E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 7) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.7225252E-05 (-0.6336865E-05)
number of electron 98.0000017 magnetization
augmentation part 10.2630842 magnetization
free energy = -0.214697628300E+03 energy without entropy= -0.214722522832E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.5205 2 -72.0197 3 -72.1275 4 -72.3826 5 -58.1868
6 -58.1352 7 -58.6134 8 -58.1246 9 -58.2011 10 -58.2817
11 -58.2211 12 -58.4880 13 -58.4106 14 -41.1642 15 -40.8522
16 -40.7824 17 -40.7647 18 -41.0782 19 -40.8118 20 -43.6186
21 -41.8638 22 -41.4101 23 -41.3479 24 -41.3394 25 -41.4017
26 -41.4540 27 -41.4754 28 -41.5630 29 -41.1522 30 -40.8602
31 -40.9363 32 -40.9117 33 -41.0701 34 -40.8282 35 -41.4812
36 -41.1162 37 -40.9905 38 -40.9626 39 -41.2816 40 -41.0428
41 -79.2163
E-fermi : -3.8529 XC(G=0): -1.3414 alpha+bet : -0.6947
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3533 2.00000
2 -25.1373 2.00000
3 -25.0361 2.00000
4 -24.9490 2.00000
5 -24.9143 2.00000
6 -22.8936 2.00000
7 -21.4776 2.00000
8 -21.3892 2.00000
9 -21.0811 2.00000
10 -19.1069 2.00000
11 -16.8031 2.00000
12 -16.6516 2.00000
13 -16.6035 2.00000
14 -16.5969 2.00000
15 -14.5668 2.00000
16 -14.5018 2.00000
17 -14.0521 2.00000
18 -13.8642 2.00000
19 -12.0313 2.00000
20 -11.3066 2.00000
21 -10.9383 2.00000
22 -10.6600 2.00000
23 -10.5076 2.00000
24 -10.3752 2.00000
25 -10.1958 2.00000
26 -10.1679 2.00000
27 -10.0644 2.00000
28 -10.0231 2.00000
29 -9.9822 2.00000
30 -9.9231 2.00000
31 -9.5938 2.00000
32 -9.0756 2.00000
33 -8.7787 2.00000
34 -8.7064 2.00000
35 -8.6170 2.00000
36 -8.5887 2.00000
37 -8.3351 2.00000
38 -8.1550 2.00000
39 -8.1049 2.00000
40 -8.0065 2.00000
41 -7.9853 2.00000
42 -7.9016 2.00000
43 -7.1794 2.00000
44 -6.7977 2.00000
45 -6.2998 2.00000
46 -6.0215 2.00000
47 -4.3499 2.00248
48 -4.0442 2.03994
49 -4.0047 1.95758
50 -1.0275 -0.00000
51 -0.3388 -0.00000
52 -0.1225 -0.00000
53 0.1060 -0.00000
54 0.1908 -0.00000
55 0.3219 -0.00000
56 0.4116 -0.00000
57 0.6077 -0.00000
58 0.6988 -0.00000
59 0.7276 -0.00000
60 0.7891 -0.00000
61 0.8197 -0.00000
62 0.9041 -0.00000
63 1.0314 -0.00000
64 1.0748 -0.00000
65 1.1283 -0.00000
66 1.1577 -0.00000
67 1.2476 -0.00000
68 1.2763 -0.00000
69 1.3372 -0.00000
70 1.4095 -0.00000
71 1.4754 0.00000
72 1.5842 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-24.651 0.013 0.001 0.028 0.016 7.362 -0.006 -0.000
0.013 -24.697 0.016 -0.001 -0.021 -0.006 7.384 -0.008
0.001 0.016 -24.701 0.008 -0.015 -0.000 -0.008 7.386
0.028 -0.001 0.008 -24.663 0.013 -0.013 0.000 -0.003
0.016 -0.021 -0.015 0.013 -24.652 -0.007 0.010 0.007
7.362 -0.006 -0.000 -0.013 -0.007 2.506 0.003 -0.000
-0.006 7.384 -0.008 0.000 0.010 0.003 2.497 0.003
-0.000 -0.008 7.386 -0.003 0.007 -0.000 0.003 2.499
-0.013 0.000 -0.003 7.368 -0.006 0.006 0.000 0.002
-0.007 0.010 0.007 -0.006 7.362 0.001 -0.005 -0.004
0.000 0.003 -0.000 0.001 0.002 0.001 -0.002 0.005
-0.000 -0.007 0.003 -0.004 -0.004 -0.001 0.005 -0.008
0.000 -0.006 -0.001 0.000 -0.002 0.000 0.004 0.000
0.000 0.002 -0.006 0.000 0.000 -0.002 -0.003 0.001
0.002 0.000 0.000 -0.006 -0.000 -0.001 -0.002 -0.002
0.000 -0.010 -0.001 0.001 -0.003 0.000 0.006 0.000
0.001 0.003 -0.010 0.001 0.001 -0.004 -0.005 0.001
0.002 0.001 0.001 -0.008 -0.001 -0.001 -0.004 -0.003
total augmentation occupancy for first ion, spin component: 1
2.003 -0.000 -0.000 0.000 0.000 0.018 -0.001 -0.001 0.003 0.008 0.001 -0.001 0.005 0.109 -0.081 -0.001
-0.000 2.004 0.000 -0.000 -0.000 -0.001 0.018 0.003 -0.002 -0.000 0.005 0.005 -0.064 0.010 0.109 0.041
-0.000 0.000 2.003 0.001 -0.001 -0.001 0.002 0.013 0.003 -0.002 0.001 -0.004 0.038 0.088 0.080 -0.022
0.000 -0.000 0.001 2.003 0.000 0.003 -0.002 0.003 0.017 -0.000 0.001 0.002 0.109 0.086 0.088 -0.066
0.000 -0.000 -0.001 0.000 2.003 0.008 -0.000 -0.002 -0.000 0.016 0.004 0.002 -0.028 0.075 -0.055 0.019
0.018 -0.001 -0.001 0.003 0.008 0.111 -0.005 0.006 0.014 0.069 -0.001 -0.005 -0.039 0.317 -0.215 0.016
-0.001 0.018 0.002 -0.002 -0.000 -0.005 0.097 0.010 -0.012 0.014 0.043 0.001 -0.350 0.044 0.303 0.119
-0.001 0.003 0.013 0.003 -0.002 0.006 0.010 0.054 0.014 0.005 -0.013 -0.007 0.094 0.086 0.263 -0.021
0.003 -0.002 0.003 0.017 -0.000 0.014 -0.012 0.014 0.100 -0.004 0.025 -0.001 0.304 0.181 0.094 -0.091
0.008 -0.000 -0.002 -0.000 0.016 0.069 0.014 0.005 -0.004 0.099 0.025 -0.004 -0.125 0.227 -0.201 0.049
0.001 0.005 0.001 0.001 0.004 -0.001 0.043 -0.013 0.025 0.025 1.711 0.094 -0.078 0.084 -0.010 0.040
-0.001 0.005 -0.004 0.002 0.002 -0.005 0.001 -0.007 -0.001 -0.004 0.094 0.012 -0.013 -0.039 -0.036 0.003
0.005 -0.064 0.038 0.109 -0.028 -0.039 -0.350 0.094 0.304 -0.125 -0.078 -0.013 3.912 0.337 -0.180 -1.281
0.109 0.010 0.088 0.086 0.075 0.317 0.044 0.086 0.181 0.227 0.084 -0.039 0.337 3.326 0.149 -0.098
-0.081 0.109 0.080 0.088 -0.055 -0.215 0.303 0.263 0.094 -0.201 -0.010 -0.036 -0.180 0.149 4.022 0.105
-0.001 0.041 -0.022 -0.066 0.019 0.016 0.119 -0.021 -0.091 0.049 0.040 0.003 -1.281 -0.098 0.105 0.442
-0.066 -0.007 -0.052 -0.050 -0.046 -0.095 -0.016 -0.029 -0.052 -0.073 0.004 0.012 -0.098 -0.961 -0.038 0.028
0.049 -0.065 -0.049 -0.052 0.034 0.072 -0.091 -0.078 -0.019 0.067 0.036 0.013 0.105 -0.037 -1.251 -0.047
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.14920 12.14920 12.14920
Ewald 2517.04464 2456.31487 1732.89490 674.54438 -381.91113 -65.90270
Hartree 3744.70874 3848.98313 3170.62171 601.25313 -394.15871 -133.13784
E(xc) -383.62702 -384.28270 -384.39610 0.21902 0.14815 0.19576
Local -7308.87536 -7374.29964 -5965.59700 -1273.14256 784.72764 210.28181
n-local -108.78389 -113.37631 -115.51582 0.22330 2.67864 2.80112
augment 191.54507 193.06008 191.92407 -0.36967 -0.80598 -1.29359
Kinetic 1331.16952 1356.93866 1353.80687 -2.07802 -11.27022 -13.59566
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.6690999 -4.5127052 -4.1121544 0.6495779 -0.5916086 -0.6510943
in kB -2.2165114 -2.1422679 -1.9521187 0.3083671 -0.2808480 -0.3090870
external PRESSURE = -2.1036327 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.266E+02 -.308E+02 -.822E+02 0.278E+02 0.304E+02 0.864E+02 -.116E+01 0.394E+00 -.425E+01 0.212E-01 0.370E-01 -.757E-02
-.598E+02 -.510E+02 0.507E+02 0.670E+02 0.325E+02 -.485E+02 -.706E+01 0.185E+02 -.222E+01 0.194E-01 -.967E-02 -.783E-02
0.227E+03 0.851E+02 0.433E+01 -.222E+03 -.831E+02 -.190E+02 -.559E+01 -.204E+01 0.147E+02 -.393E-02 0.280E-02 0.823E-02
-.856E+02 0.180E+03 0.996E+02 0.788E+02 -.179E+03 -.896E+02 0.682E+01 -.147E+01 -.993E+01 0.213E-02 0.288E-02 -.439E-03
-.155E+03 -.161E+03 -.867E+01 0.157E+03 0.163E+03 0.895E+01 -.197E+01 -.201E+01 -.273E+00 -.629E-02 -.425E-02 -.106E-01
0.352E+02 -.700E+02 0.213E+03 -.360E+02 0.706E+02 -.216E+03 0.786E+00 -.525E+00 0.268E+01 0.131E-01 0.444E-02 0.831E-02
-.556E+02 -.962E+02 -.162E+03 0.559E+02 0.962E+02 0.162E+03 -.294E+00 0.976E-03 0.514E+00 0.794E-03 0.500E-02 0.186E-02
-.205E+03 -.903E+02 -.814E+02 0.206E+03 0.905E+02 0.812E+02 -.217E+00 -.168E+00 0.198E+00 -.209E-03 0.378E-02 -.227E-02
-.393E+02 0.856E+02 -.236E+03 0.395E+02 -.855E+02 0.237E+03 -.178E+00 -.110E+00 -.271E+00 0.223E-02 0.285E-02 0.544E-02
0.141E+03 0.236E+03 -.767E+02 -.142E+03 -.239E+03 0.776E+02 0.701E+00 0.280E+01 -.949E+00 -.426E-02 -.698E-02 0.427E-02
0.257E+03 -.952E+02 -.792E+02 -.259E+03 0.972E+02 0.801E+02 0.225E+01 -.203E+01 -.885E+00 -.107E-01 0.565E-02 0.411E-02
-.244E+03 0.133E+03 0.377E+02 0.247E+03 -.133E+03 -.380E+02 -.308E+01 0.757E+00 0.354E+00 0.121E-01 0.122E-02 0.818E-03
0.466E+02 0.168E+03 0.226E+03 -.477E+02 -.169E+03 -.228E+03 0.111E+01 0.145E+01 0.279E+01 -.496E-02 -.232E-02 -.110E-01
-.302E+02 -.356E+02 -.588E+02 0.307E+02 0.357E+02 0.643E+02 -.440E+00 -.121E+00 -.548E+01 -.942E-03 -.200E-03 -.212E-02
-.803E+02 -.566E+01 0.259E+02 0.852E+02 0.409E+01 -.279E+02 -.482E+01 0.163E+01 0.192E+01 -.314E-02 0.498E-03 -.316E-03
-.122E+02 -.811E+02 0.178E+02 0.114E+02 0.860E+02 -.194E+02 0.730E+00 -.495E+01 0.157E+01 0.438E-05 -.260E-02 -.537E-03
0.144E+02 -.701E+02 0.484E+02 -.151E+02 0.751E+02 -.500E+02 0.692E+00 -.495E+01 0.161E+01 0.156E-02 -.100E-02 0.123E-02
0.602E+02 0.706E+01 0.459E+02 -.650E+02 -.955E+01 -.462E+02 0.492E+01 0.248E+01 0.263E+00 0.112E-02 0.126E-02 0.984E-03
-.362E+02 0.162E+02 0.739E+02 0.394E+02 -.186E+02 -.776E+02 -.319E+01 0.248E+01 0.363E+01 0.118E-03 0.182E-02 0.258E-02
0.918E+02 -.120E+02 0.941E+02 -.973E+02 0.102E+02 -.998E+02 0.539E+01 0.184E+01 0.574E+01 0.178E-02 0.282E-02 0.112E-02
0.411E+02 -.336E+02 -.340E+02 -.466E+02 0.325E+02 0.388E+02 0.545E+01 0.108E+01 -.483E+01 0.226E-02 0.165E-03 -.166E-02
-.807E+02 0.314E+02 -.177E+01 0.839E+02 -.355E+02 0.174E+00 -.327E+01 0.409E+01 0.159E+01 0.516E-03 0.229E-03 -.301E-03
-.450E+02 -.595E+02 0.175E+02 0.454E+02 0.634E+02 -.213E+02 -.449E+00 -.395E+01 0.384E+01 -.335E-03 0.111E-02 -.976E-03
-.557E+02 -.375E+02 -.668E+02 0.578E+02 0.394E+02 0.713E+02 -.220E+01 -.194E+01 -.450E+01 0.280E-03 0.846E-03 0.633E-03
-.293E+02 -.564E+01 -.887E+02 0.314E+02 0.714E+01 0.935E+02 -.212E+01 -.148E+01 -.476E+01 -.962E-04 0.199E-03 0.458E-04
-.440E+02 0.719E+02 -.300E+02 0.467E+02 -.764E+02 0.285E+02 -.266E+01 0.450E+01 0.158E+01 0.603E-03 0.465E-03 0.971E-03
0.492E+02 0.297E+02 -.647E+02 -.544E+02 -.312E+02 0.658E+02 0.517E+01 0.149E+01 -.983E+00 0.789E-03 0.773E-03 0.127E-02
0.260E+02 -.776E+02 -.604E+02 -.289E+02 0.820E+02 0.621E+02 0.283E+01 -.437E+01 -.172E+01 -.379E-04 0.136E-02 0.184E-03
-.127E+02 0.860E+02 0.235E+01 0.168E+02 -.894E+02 -.406E+01 -.410E+01 0.336E+01 0.172E+01 -.270E-03 -.167E-02 0.485E-03
0.306E+02 0.436E+02 -.790E+02 -.311E+02 -.442E+02 0.842E+02 0.507E+00 0.603E+00 -.521E+01 -.103E-02 -.819E-03 0.125E-02
0.769E+02 0.556E+02 0.182E+02 -.815E+02 -.574E+02 -.204E+02 0.454E+01 0.183E+01 0.221E+01 -.183E-02 -.105E-02 0.255E-03
0.929E+02 0.364E+01 0.190E+02 -.976E+02 -.496E+01 -.213E+02 0.469E+01 0.130E+01 0.225E+01 -.255E-02 0.107E-02 -.635E-04
0.457E+02 -.765E+02 0.543E+00 -.445E+02 0.818E+02 -.217E+01 -.121E+01 -.525E+01 0.165E+01 -.537E-03 0.397E-02 -.847E-03
0.496E+02 -.148E+02 -.799E+02 -.504E+02 0.148E+02 0.851E+02 0.778E+00 -.100E+00 -.521E+01 -.168E-02 0.125E-02 0.152E-02
-.717E+02 0.122E+02 -.417E+02 0.738E+02 -.102E+02 0.463E+02 -.213E+01 -.205E+01 -.468E+01 0.147E-02 0.718E-03 0.580E-03
-.451E+02 0.859E+02 0.177E+01 0.459E+02 -.912E+02 -.159E+01 -.831E+00 0.529E+01 -.193E+00 0.150E-02 -.115E-02 0.296E-04
-.734E+02 -.977E+00 0.587E+02 0.764E+02 0.290E+01 -.628E+02 -.296E+01 -.192E+01 0.402E+01 0.140E-02 0.524E-03 -.232E-03
-.210E+02 0.749E+01 0.913E+02 0.231E+02 -.588E+01 -.959E+02 -.216E+01 -.158E+01 0.461E+01 -.211E-03 0.551E-04 -.143E-02
0.699E+02 0.237E+02 0.512E+02 -.754E+02 -.226E+02 -.514E+02 0.548E+01 -.102E+01 0.250E+00 -.398E-03 -.691E-04 -.181E-02
-.714E+00 0.912E+02 0.291E+02 0.124E+01 -.965E+02 -.288E+02 -.542E+00 0.531E+01 -.223E+00 -.344E-04 -.139E-02 -.121E-02
0.170E+03 -.340E+03 0.121E+03 -.153E+03 0.367E+03 -.103E+03 -.176E+02 -.264E+02 -.181E+02 0.809E-02 0.123E-01 -.841E-02
-----------------------------------------------------------------------------------------------
0.174E+02 0.716E+01 0.150E+02 0.284E-13 -.568E-13 0.426E-13 -.174E+02 -.723E+01 -.150E+02 0.489E-01 0.639E-01 -.135E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.69260 7.81198 7.93987 -0.010167 0.015973 0.001734
9.17185 10.82584 5.74415 0.100795 -0.035293 -0.064701
5.79600 7.07487 8.20882 0.004401 -0.002778 -0.000313
8.59590 6.32519 6.87277 -0.002696 -0.033144 0.009590
10.21812 11.74019 6.13317 0.026971 0.017862 -0.003218
8.64766 10.94577 4.40155 0.043915 -0.016595 -0.025138
8.89440 8.47873 9.66235 -0.015367 -0.033066 0.001628
10.33614 8.91914 9.39857 -0.044681 0.015262 -0.008993
8.79185 7.35793 10.70197 -0.025687 0.002233 0.012646
5.55137 5.70619 8.61976 0.005396 0.004381 -0.000422
4.75092 7.99468 8.63033 -0.012070 -0.036727 0.015072
10.01124 6.03541 7.00054 -0.011748 0.002856 0.002844
7.98925 5.70275 5.71228 -0.021662 0.005625 0.009684
10.29791 11.75500 7.23130 0.038889 0.001229 -0.027793
11.19721 11.41512 5.73716 0.021118 0.060404 -0.043305
10.05707 12.78909 5.79631 -0.040561 0.001944 -0.012763
8.50548 11.99760 4.06722 0.015558 0.022097 0.030157
7.66559 10.44992 4.35640 0.060937 -0.014128 -0.017736
9.30053 10.44888 3.66173 0.051177 0.054601 -0.028343
6.39583 9.25592 6.32465 -0.029132 0.005858 0.015925
8.41452 10.72195 6.42041 -0.020820 0.005550 0.014107
10.97794 8.08567 9.07814 -0.017702 -0.007658 -0.006238
10.41312 9.70664 8.63508 -0.044683 -0.015632 -0.010479
10.77869 9.31676 10.33020 -0.035171 -0.000938 -0.004528
9.22731 7.66705 11.66709 0.035084 0.025587 0.013101
9.33059 6.45627 10.37084 0.019681 -0.012878 0.035069
7.74578 7.06620 10.88738 0.030890 -0.000249 0.049778
8.31833 9.35374 10.00655 -0.036604 -0.019989 -0.004747
6.36718 5.05008 8.28187 0.012700 -0.013496 0.006430
5.44671 5.58585 9.72043 0.001351 -0.002731 0.013680
4.61167 5.33248 8.16647 0.002081 -0.016133 0.003402
3.78317 7.71820 8.16721 -0.012639 -0.021205 0.015181
4.99235 9.01789 8.30932 -0.018385 -0.001775 0.022296
4.59254 8.00892 9.73081 -0.010846 -0.032603 0.013887
10.41637 6.45266 7.93283 0.002943 -0.004558 -0.011670
10.17771 4.93951 7.03649 -0.002715 0.003697 -0.016445
10.62320 6.43247 6.16339 -0.033643 0.007010 -0.019055
8.44426 6.03359 4.75475 -0.003001 0.032770 0.017569
6.91111 5.91721 5.67073 -0.010689 0.015464 0.008155
8.10820 4.60054 5.76159 -0.017355 0.015352 -0.013457
7.04143 9.49967 7.01218 0.004136 0.005824 0.007409
-----------------------------------------------------------------------------------
total drift: -0.006426 0.001445 -0.002849
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -214.6976283000 eV
energy without entropy= -214.7225228319 energy(sigma->0) = -214.70592648
d Force = 0.1911998E-01[ 0.179E-01, 0.204E-01] d Energy = 0.1891280E-01 0.207E-03
d Force = 0.7853809E+01[ 0.798E+01, 0.773E+01] d Ewald = 0.7853749E+01 0.595E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.356E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 14.2152
eigenvalue spectrum of G is 63.4054 63.4054 31.1803 31.1803 5.2837 5.2837 3.0836 3.0836 1.2640 1.2640
1.0677 1.0677 0.8927 0.8927 0.8733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.6990241E-02 (-0.7185178E+00)
number of electron 98.0000007 magnetization
augmentation part 10.2625779 magnetization
free energy = -0.214704611316E+03 energy without entropy= -0.214729381792E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 2) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.8693458E-02 (-0.1156174E-01)
number of electron 98.0000007 magnetization
augmentation part 10.2624346 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9541
0.9541
free energy = -0.214713304774E+03 energy without entropy= -0.214738970811E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 3) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.4995073E-03 (-0.2679332E-02)
number of electron 98.0000007 magnetization
augmentation part 10.2614080 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8295
1.2934 0.3657
free energy = -0.214713804281E+03 energy without entropy= -0.214738834484E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 4) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1662736E-02 (-0.2556780E-02)
number of electron 98.0000007 magnetization
augmentation part 10.2622101 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1805
2.2691 1.0037 0.2687
free energy = -0.214712141545E+03 energy without entropy= -0.214737873280E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 5) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.3517774E-03 (-0.2017061E-03)
number of electron 98.0000007 magnetization
augmentation part 10.2622477 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1800
2.3092 1.0697 1.0697 0.2715
free energy = -0.214712493322E+03 energy without entropy= -0.214737751941E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 6) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.2008285E-04 (-0.4029245E-04)
number of electron 98.0000007 magnetization
augmentation part 10.2622141 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1636
2.3104 1.4356 0.2715 1.1288 0.6719
free energy = -0.214712513405E+03 energy without entropy= -0.214737588794E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 7) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1692938E-04 (-0.6063725E-05)
number of electron 98.0000007 magnetization
augmentation part 10.2620899 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1745
2.3257 1.6525 0.2715 0.9678 0.9146 0.9146
free energy = -0.214712530334E+03 energy without entropy= -0.214737592922E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 8) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.7890334E-05 (-0.9092686E-06)
number of electron 98.0000007 magnetization
augmentation part 10.2620899 magnetization
free energy = -0.214712538225E+03 energy without entropy= -0.214737619193E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.5226 2 -72.0223 3 -72.1405 4 -72.3714 5 -58.1854
6 -58.1297 7 -58.6138 8 -58.1250 9 -58.2018 10 -58.2890
11 -58.2376 12 -58.4816 13 -58.4058 14 -41.1621 15 -40.8496
16 -40.7841 17 -40.7526 18 -41.0750 19 -40.8127 20 -43.6110
21 -41.8449 22 -41.4031 23 -41.3556 24 -41.3382 25 -41.4003
26 -41.4448 27 -41.4839 28 -41.5592 29 -41.1547 30 -40.8647
31 -40.9403 32 -40.9248 33 -41.0807 34 -40.8423 35 -41.4799
36 -41.1064 37 -40.9832 38 -40.9569 39 -41.2789 40 -41.0385
41 -79.2284
E-fermi : -3.8599 XC(G=0): -1.3393 alpha+bet : -0.6947
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3563 2.00000
2 -25.1399 2.00000
3 -25.0373 2.00000
4 -24.9506 2.00000
5 -24.9173 2.00000
6 -22.8934 2.00000
7 -21.4719 2.00000
8 -21.3885 2.00000
9 -21.0933 2.00000
10 -19.1076 2.00000
11 -16.8021 2.00000
12 -16.6519 2.00000
13 -16.6045 2.00000
14 -16.5948 2.00000
15 -14.5653 2.00000
16 -14.4961 2.00000
17 -14.0554 2.00000
18 -13.8631 2.00000
19 -12.0336 2.00000
20 -11.3006 2.00000
21 -10.9354 2.00000
22 -10.6644 2.00000
23 -10.5071 2.00000
24 -10.3768 2.00000
25 -10.1979 2.00000
26 -10.1678 2.00000
27 -10.0724 2.00000
28 -10.0158 2.00000
29 -9.9870 2.00000
30 -9.9216 2.00000
31 -9.5956 2.00000
32 -9.0739 2.00000
33 -8.7760 2.00000
34 -8.7020 2.00000
35 -8.6136 2.00000
36 -8.5953 2.00000
37 -8.3341 2.00000
38 -8.1544 2.00000
39 -8.1080 2.00000
40 -8.0018 2.00000
41 -7.9826 2.00000
42 -7.8965 2.00000
43 -7.1771 2.00000
44 -6.8101 2.00000
45 -6.3136 2.00000
46 -6.0284 2.00000
47 -4.3447 2.00324
48 -4.0498 2.03811
49 -4.0121 1.95865
50 -1.0240 -0.00000
51 -0.3368 -0.00000
52 -0.1216 -0.00000
53 0.1063 -0.00000
54 0.1929 -0.00000
55 0.3232 -0.00000
56 0.4124 -0.00000
57 0.6077 -0.00000
58 0.6999 -0.00000
59 0.7324 -0.00000
60 0.7919 -0.00000
61 0.8224 -0.00000
62 0.9044 -0.00000
63 1.0324 -0.00000
64 1.0762 -0.00000
65 1.1288 -0.00000
66 1.1598 -0.00000
67 1.2466 -0.00000
68 1.2801 -0.00000
69 1.3391 -0.00000
70 1.4100 -0.00000
71 1.4786 0.00000
72 1.5844 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-24.654 0.013 0.000 0.028 0.016 7.363 -0.006 -0.000
0.013 -24.698 0.016 -0.001 -0.021 -0.006 7.384 -0.008
0.000 0.016 -24.702 0.007 -0.014 -0.000 -0.008 7.386
0.028 -0.001 0.007 -24.664 0.012 -0.013 0.000 -0.003
0.016 -0.021 -0.014 0.012 -24.655 -0.007 0.010 0.007
7.363 -0.006 -0.000 -0.013 -0.007 2.506 0.003 -0.000
-0.006 7.384 -0.008 0.000 0.010 0.003 2.497 0.003
-0.000 -0.008 7.386 -0.003 0.007 -0.000 0.003 2.498
-0.013 0.000 -0.003 7.369 -0.006 0.006 0.000 0.002
-0.007 0.010 0.007 -0.006 7.364 0.001 -0.005 -0.004
0.000 0.003 -0.000 0.001 0.002 0.001 -0.002 0.005
-0.000 -0.007 0.003 -0.004 -0.004 -0.001 0.005 -0.008
-0.000 -0.006 -0.001 0.000 -0.002 0.000 0.004 0.000
0.000 0.002 -0.006 0.000 0.000 -0.002 -0.003 0.001
0.002 0.000 0.000 -0.005 -0.000 -0.001 -0.002 -0.002
-0.000 -0.010 -0.001 0.001 -0.003 0.000 0.006 0.000
0.001 0.003 -0.010 0.001 0.001 -0.004 -0.005 0.001
0.002 0.001 0.001 -0.008 -0.001 -0.001 -0.004 -0.003
total augmentation occupancy for first ion, spin component: 1
2.003 -0.000 -0.000 0.000 0.000 0.018 -0.001 -0.001 0.003 0.008 0.001 -0.001 0.007 0.109 -0.082 -0.002
-0.000 2.004 0.000 -0.000 -0.000 -0.001 0.018 0.003 -0.002 -0.000 0.005 0.005 -0.065 0.010 0.109 0.041
-0.000 0.000 2.003 0.001 -0.001 -0.001 0.002 0.013 0.003 -0.002 0.001 -0.004 0.038 0.087 0.080 -0.022
0.000 -0.000 0.001 2.004 0.000 0.003 -0.002 0.004 0.017 -0.000 0.001 0.002 0.109 0.087 0.088 -0.066
0.000 -0.000 -0.001 0.000 2.003 0.008 -0.000 -0.002 -0.000 0.016 0.004 0.002 -0.028 0.076 -0.054 0.019
0.018 -0.001 -0.001 0.003 0.008 0.110 -0.005 0.005 0.015 0.069 -0.000 -0.005 -0.038 0.317 -0.217 0.016
-0.001 0.018 0.002 -0.002 -0.000 -0.005 0.098 0.010 -0.012 0.014 0.043 0.001 -0.352 0.045 0.303 0.119
-0.001 0.003 0.013 0.004 -0.002 0.005 0.010 0.054 0.014 0.005 -0.013 -0.007 0.094 0.085 0.262 -0.022
0.003 -0.002 0.003 0.017 -0.000 0.015 -0.012 0.014 0.100 -0.004 0.025 -0.001 0.305 0.182 0.095 -0.091
0.008 -0.000 -0.002 -0.000 0.016 0.069 0.014 0.005 -0.004 0.099 0.025 -0.004 -0.126 0.228 -0.199 0.049
0.001 0.005 0.001 0.001 0.004 -0.000 0.043 -0.013 0.025 0.025 1.712 0.094 -0.079 0.082 -0.006 0.040
-0.001 0.005 -0.004 0.002 0.002 -0.005 0.001 -0.007 -0.001 -0.004 0.094 0.012 -0.013 -0.039 -0.035 0.003
0.007 -0.065 0.038 0.109 -0.028 -0.038 -0.352 0.094 0.305 -0.126 -0.079 -0.013 3.913 0.334 -0.171 -1.282
0.109 0.010 0.087 0.087 0.076 0.317 0.045 0.085 0.182 0.228 0.082 -0.039 0.334 3.339 0.145 -0.097
-0.082 0.109 0.080 0.088 -0.054 -0.217 0.303 0.262 0.095 -0.199 -0.006 -0.035 -0.171 0.145 4.015 0.101
-0.002 0.041 -0.022 -0.066 0.019 0.016 0.119 -0.022 -0.091 0.049 0.040 0.003 -1.282 -0.097 0.101 0.442
-0.066 -0.007 -0.052 -0.051 -0.047 -0.095 -0.016 -0.029 -0.052 -0.074 0.005 0.012 -0.096 -0.965 -0.036 0.027
0.049 -0.065 -0.049 -0.052 0.034 0.073 -0.091 -0.078 -0.020 0.066 0.034 0.013 0.101 -0.036 -1.248 -0.045
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.14920 12.14920 12.14920
Ewald 2513.34958 2447.20779 1737.46007 684.19902 -382.58075 -71.12577
Hartree 3740.50097 3840.21203 3175.15777 609.22162 -394.13704 -137.98427
E(xc) -383.60627 -384.26118 -384.37984 0.22273 0.14461 0.19732
Local -7300.59483 -7356.40382 -5975.20498 -1290.50265 785.07063 220.40081
n-local -108.81849 -113.29979 -115.39724 0.27703 2.64840 2.77914
augment 191.51676 193.05708 191.95152 -0.38345 -0.79251 -1.29630
Kinetic 1330.75010 1356.73683 1354.07213 -2.49644 -10.87479 -13.54874
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.7529790 -4.6018705 -4.1913687 0.5378561 -0.5214528 -0.5778108
in kB -2.2563304 -2.1845963 -1.9897232 0.2553306 -0.2475437 -0.2742979
external PRESSURE = -2.1435500 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.230E+02 -.321E+02 -.839E+02 0.243E+02 0.317E+02 0.881E+02 -.127E+01 0.427E+00 -.420E+01 -.191E-01 -.576E-02 0.769E-02
-.613E+02 -.483E+02 0.504E+02 0.688E+02 0.297E+02 -.483E+02 -.737E+01 0.186E+02 -.207E+01 0.669E-03 0.310E-02 -.805E-03
0.226E+03 0.848E+02 0.388E+01 -.221E+03 -.827E+02 -.185E+02 -.563E+01 -.205E+01 0.146E+02 -.496E-02 0.925E-03 0.124E-02
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0.356E+02 -.700E+02 0.212E+03 -.363E+02 0.705E+02 -.215E+03 0.814E+00 -.504E+00 0.266E+01 -.270E-02 0.290E-02 -.832E-02
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0.141E+03 0.236E+03 -.765E+02 -.141E+03 -.239E+03 0.775E+02 0.695E+00 0.281E+01 -.947E+00 -.175E-02 0.806E-02 -.454E-03
0.257E+03 -.950E+02 -.791E+02 -.259E+03 0.970E+02 0.800E+02 0.227E+01 -.196E+01 -.911E+00 0.969E-03 -.461E-02 -.573E-03
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0.468E+02 0.168E+03 0.226E+03 -.480E+02 -.169E+03 -.229E+03 0.110E+01 0.145E+01 0.279E+01 -.336E-02 0.114E-02 0.197E-02
-.303E+02 -.354E+02 -.588E+02 0.308E+02 0.355E+02 0.643E+02 -.459E+00 -.115E+00 -.548E+01 0.532E-03 0.903E-03 0.128E-02
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-.113E+02 -.811E+02 0.176E+02 0.105E+02 0.860E+02 -.192E+02 0.797E+00 -.494E+01 0.156E+01 0.756E-03 0.107E-02 0.580E-06
0.148E+02 -.702E+02 0.478E+02 -.155E+02 0.752E+02 -.493E+02 0.719E+00 -.495E+01 0.155E+01 -.346E-03 0.873E-03 -.107E-02
0.600E+02 0.737E+01 0.458E+02 -.649E+02 -.990E+01 -.461E+02 0.491E+01 0.250E+01 0.266E+00 -.180E-02 -.603E-04 -.668E-03
-.362E+02 0.156E+02 0.741E+02 0.394E+02 -.180E+02 -.778E+02 -.320E+01 0.243E+01 0.367E+01 -.123E-03 0.415E-03 -.133E-02
0.929E+02 -.125E+02 0.928E+02 -.984E+02 0.107E+02 -.984E+02 0.549E+01 0.182E+01 0.561E+01 -.149E-02 -.498E-03 0.953E-03
0.405E+02 -.326E+02 -.339E+02 -.458E+02 0.315E+02 0.386E+02 0.540E+01 0.112E+01 -.480E+01 -.322E-02 -.329E-03 0.294E-02
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-.447E+02 -.596E+02 0.176E+02 0.451E+02 0.635E+02 -.215E+02 -.430E+00 -.395E+01 0.386E+01 -.278E-03 -.129E-03 0.868E-03
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-.295E+02 -.585E+01 -.886E+02 0.317E+02 0.736E+01 0.933E+02 -.214E+01 -.149E+01 -.474E+01 -.444E-03 0.462E-04 -.212E-03
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0.492E+02 0.296E+02 -.648E+02 -.544E+02 -.311E+02 0.659E+02 0.518E+01 0.149E+01 -.101E+01 -.455E-03 0.377E-03 -.153E-03
0.261E+02 -.776E+02 -.604E+02 -.289E+02 0.819E+02 0.621E+02 0.283E+01 -.436E+01 -.172E+01 -.720E-03 -.140E-03 0.211E-03
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0.305E+02 0.436E+02 -.789E+02 -.310E+02 -.442E+02 0.841E+02 0.514E+00 0.611E+00 -.521E+01 -.417E-03 0.106E-02 -.851E-03
0.768E+02 0.557E+02 0.182E+02 -.813E+02 -.575E+02 -.204E+02 0.453E+01 0.184E+01 0.221E+01 0.237E-03 0.139E-02 0.398E-03
0.928E+02 0.375E+01 0.191E+02 -.975E+02 -.508E+01 -.214E+02 0.469E+01 0.131E+01 0.227E+01 0.653E-03 0.107E-03 0.247E-03
0.456E+02 -.765E+02 0.441E+00 -.444E+02 0.817E+02 -.203E+01 -.118E+01 -.524E+01 0.162E+01 -.295E-03 -.237E-03 -.889E-04
0.497E+02 -.146E+02 -.798E+02 -.505E+02 0.146E+02 0.851E+02 0.787E+00 -.884E-01 -.522E+01 -.427E-04 -.108E-03 -.738E-03
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-.453E+02 0.858E+02 0.177E+01 0.461E+02 -.911E+02 -.159E+01 -.850E+00 0.529E+01 -.199E+00 -.173E-03 -.215E-03 0.305E-03
-.733E+02 -.105E+01 0.589E+02 0.762E+02 0.298E+01 -.629E+02 -.295E+01 -.193E+01 0.402E+01 -.172E-03 -.310E-03 0.472E-03
-.210E+02 0.733E+01 0.913E+02 0.232E+02 -.570E+01 -.958E+02 -.217E+01 -.159E+01 0.460E+01 -.666E-03 -.232E-03 0.431E-03
0.700E+02 0.234E+02 0.513E+02 -.755E+02 -.224E+02 -.515E+02 0.548E+01 -.103E+01 0.254E+00 -.567E-03 0.345E-03 0.667E-03
-.609E+00 0.912E+02 0.293E+02 0.113E+01 -.965E+02 -.291E+02 -.534E+00 0.532E+01 -.209E+00 -.422E-03 0.130E-03 0.257E-03
0.168E+03 -.340E+03 0.123E+03 -.150E+03 0.367E+03 -.106E+03 -.183E+02 -.263E+02 -.175E+02 -.784E-02 -.444E-02 0.522E-02
-----------------------------------------------------------------------------------------------
0.184E+02 0.697E+01 0.144E+02 0.000E+00 0.114E-12 -.853E-13 -.183E+02 -.699E+01 -.144E+02 -.557E-01 0.188E-01 0.221E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.68707 7.80944 7.94376 0.000694 0.013491 -0.009624
9.19192 10.82163 5.73590 0.039986 -0.044227 -0.006693
5.79210 7.06786 8.21556 0.006950 -0.004220 -0.003217
8.59022 6.32534 6.87406 -0.011636 -0.018368 0.029090
10.22877 11.74775 6.12523 0.025121 0.003835 -0.007737
8.66140 10.94848 4.39589 0.051631 0.033071 -0.019831
8.89035 8.47587 9.66424 -0.023671 -0.000440 0.007729
10.33013 8.92015 9.39547 -0.028620 -0.031354 0.011826
8.79120 7.35790 10.70651 0.026332 -0.023889 0.006318
5.54934 5.69827 8.62463 0.010824 -0.012672 -0.002207
4.74421 7.98320 8.63752 -0.000778 0.018622 -0.002410
10.00624 6.04048 7.00028 -0.003730 -0.015598 -0.010196
7.98359 5.70726 5.71189 -0.020748 0.006193 0.000680
10.31224 11.76135 7.22307 0.035614 -0.000979 -0.027263
11.21074 11.43565 5.72521 0.009000 0.060645 -0.039573
10.05360 12.79496 5.79040 -0.040959 0.001452 -0.008452
8.51287 12.00390 4.07193 0.015392 -0.011493 0.033984
7.68226 10.44842 4.34983 0.046141 -0.025967 -0.016601
9.31515 10.46268 3.65012 0.052917 0.049017 -0.034031
6.38712 9.25465 6.33235 0.009302 0.023427 0.048300
8.43490 10.71032 6.41448 0.033986 0.021820 -0.041747
10.97362 8.08729 9.07421 -0.030625 0.010314 0.000790
10.40291 9.70594 8.63093 -0.044162 0.002776 -0.024371
10.77432 9.31930 10.32581 -0.036013 0.001332 -0.009470
9.23016 7.67030 11.66925 0.029290 0.022041 0.008601
9.32980 6.45440 10.37697 0.004846 0.011618 0.040377
7.74662 7.06680 10.89578 0.004920 -0.007353 0.054677
8.31408 9.35070 10.01019 -0.031975 -0.028842 -0.014013
6.36602 5.04270 8.28708 0.009738 -0.004853 0.007139
5.44322 5.57654 9.72522 0.005188 0.001576 0.008689
4.61020 5.32345 8.17049 0.007245 -0.011183 0.002680
3.77800 7.70575 8.17216 -0.018593 -0.022106 0.013755
4.98336 9.00909 8.31921 -0.026647 -0.028895 0.030896
4.58407 7.99504 9.73760 -0.010589 -0.032662 0.018830
10.41112 6.46040 7.93125 0.004574 -0.004666 -0.007891
10.17690 4.94508 7.03738 -0.001976 0.006936 -0.017304
10.61524 6.43882 6.16149 -0.032091 0.006233 -0.016195
8.44013 6.04050 4.75589 -0.004938 0.031129 0.016344
6.90574 5.92374 5.66973 -0.006833 0.013266 0.009998
8.10059 4.60501 5.75799 -0.016708 0.005021 -0.015352
7.04757 9.49713 7.00768 -0.038396 -0.014047 -0.016523
-----------------------------------------------------------------------------------
total drift: 0.007733 0.003346 -0.010954
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -214.7125382247 eV
energy without entropy= -214.7376191931 energy(sigma->0) = -214.72089855
d Force = 0.1499577E-01[ 0.139E-01, 0.161E-01] d Energy = 0.1490992E-01 0.858E-04
d Force = 0.8236963E+01[ 0.833E+01, 0.815E+01] d Ewald = 0.8236983E+01-0.201E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.321E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 14.3525
eigenvalue spectrum of G is 63.2594 63.2594 32.6774 32.6774 4.2535 4.2535 3.2955 3.2955 1.6421 1.6421
1.1738 1.1738 0.7512 0.9667 0.9667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.8839394E-02 (-0.5204249E+00)
number of electron 98.0000001 magnetization
augmentation part 10.2624322 magnetization
free energy = -0.214721369728E+03 energy without entropy= -0.214746307247E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 2) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.7268509E-02 (-0.9178874E-02)
number of electron 98.0000001 magnetization
augmentation part 10.2624183 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6747
0.6747
free energy = -0.214728638237E+03 energy without entropy= -0.214754972194E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 3) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.2215079E-02 (-0.1293241E-02)
number of electron 98.0000001 magnetization
augmentation part 10.2614942 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9286
1.4677 0.3895
free energy = -0.214726423158E+03 energy without entropy= -0.214751378603E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 4) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.2116829E-03 (-0.7082705E-03)
number of electron 98.0000001 magnetization
augmentation part 10.2617152 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2105
2.2570 1.0333 0.3412
free energy = -0.214726211475E+03 energy without entropy= -0.214751811318E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 5) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1112286E-03 (-0.1678399E-03)
number of electron 98.0000001 magnetization
augmentation part 10.2615199 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2131
2.2331 1.2434 1.0395 0.3363
free energy = -0.214726322704E+03 energy without entropy= -0.214751445232E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 6) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1591033E-04 (-0.4191778E-04)
number of electron 98.0000001 magnetization
augmentation part 10.2617270 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2793
2.3618 1.7336 1.1179 0.8481 0.3348
free energy = -0.214726338614E+03 energy without entropy= -0.214751597706E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 7) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2733615E-05 (-0.6749019E-05)
number of electron 98.0000001 magnetization
augmentation part 10.2617270 magnetization
free energy = -0.214726341348E+03 energy without entropy= -0.214751498573E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.5239 2 -72.0122 3 -72.1514 4 -72.3707 5 -58.1772
6 -58.1197 7 -58.6131 8 -58.1240 9 -58.2006 10 -58.2973
11 -58.2534 12 -58.4777 13 -58.4041 14 -41.1585 15 -40.8501
16 -40.7771 17 -40.7515 18 -41.0606 19 -40.8070 20 -43.6286
21 -41.8479 22 -41.4065 23 -41.3463 24 -41.3406 25 -41.3941
26 -41.4516 27 -41.4817 28 -41.5641 29 -41.1613 30 -40.8705
31 -40.9468 32 -40.9338 33 -41.1127 34 -40.8514 35 -41.4765
36 -41.1086 37 -40.9814 38 -40.9568 39 -41.2831 40 -41.0382
41 -79.2346
E-fermi : -3.8688 XC(G=0): -1.3385 alpha+bet : -0.6947
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3606 2.00000
2 -25.1429 2.00000
3 -25.0388 2.00000
4 -24.9521 2.00000
5 -24.9197 2.00000
6 -22.9013 2.00000
7 -21.4649 2.00000
8 -21.3905 2.00000
9 -21.1004 2.00000
10 -19.1108 2.00000
11 -16.8026 2.00000
12 -16.6492 2.00000
13 -16.6124 2.00000
14 -16.5784 2.00000
15 -14.5694 2.00000
16 -14.4945 2.00000
17 -14.0616 2.00000
18 -13.8657 2.00000
19 -12.0378 2.00000
20 -11.2883 2.00000
21 -10.9340 2.00000
22 -10.6727 2.00000
23 -10.5088 2.00000
24 -10.3784 2.00000
25 -10.2027 2.00000
26 -10.1678 2.00000
27 -10.0772 2.00000
28 -10.0057 2.00000
29 -9.9843 2.00000
30 -9.9201 2.00000
31 -9.5968 2.00000
32 -9.0758 2.00000
33 -8.7767 2.00000
34 -8.7017 2.00000
35 -8.6072 2.00000
36 -8.5993 2.00000
37 -8.3360 2.00000
38 -8.1475 2.00000
39 -8.1149 2.00000
40 -7.9987 2.00000
41 -7.9750 2.00000
42 -7.8916 2.00000
43 -7.1801 2.00000
44 -6.8218 2.00000
45 -6.3257 2.00000
46 -6.0333 2.00000
47 -4.3463 2.00378
48 -4.0567 2.03531
49 -4.0218 1.96091
50 -1.0193 -0.00000
51 -0.3368 -0.00000
52 -0.1160 -0.00000
53 0.1070 -0.00000
54 0.1918 -0.00000
55 0.3223 -0.00000
56 0.4124 -0.00000
57 0.6090 -0.00000
58 0.6987 -0.00000
59 0.7347 -0.00000
60 0.7931 -0.00000
61 0.8258 -0.00000
62 0.9052 -0.00000
63 1.0327 -0.00000
64 1.0752 -0.00000
65 1.1305 -0.00000
66 1.1592 -0.00000
67 1.2460 -0.00000
68 1.2828 -0.00000
69 1.3411 -0.00000
70 1.4124 -0.00000
71 1.4785 0.00000
72 1.5850 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-24.656 0.013 0.001 0.028 0.016 7.364 -0.006 -0.000
0.013 -24.698 0.016 -0.001 -0.021 -0.006 7.385 -0.007
0.001 0.016 -24.702 0.007 -0.014 -0.000 -0.007 7.386
0.028 -0.001 0.007 -24.665 0.012 -0.013 0.000 -0.003
0.016 -0.021 -0.014 0.012 -24.657 -0.007 0.010 0.006
7.364 -0.006 -0.000 -0.013 -0.007 2.505 0.003 -0.000
-0.006 7.385 -0.007 0.000 0.010 0.003 2.497 0.003
-0.000 -0.007 7.386 -0.003 0.006 -0.000 0.003 2.498
-0.013 0.000 -0.003 7.370 -0.006 0.006 0.000 0.002
-0.007 0.010 0.006 -0.006 7.365 0.001 -0.005 -0.003
0.000 0.003 -0.000 0.001 0.002 0.001 -0.002 0.005
-0.000 -0.007 0.002 -0.004 -0.004 -0.001 0.005 -0.008
-0.000 -0.006 -0.001 0.000 -0.002 0.000 0.004 0.000
0.000 0.002 -0.006 -0.000 0.000 -0.002 -0.003 0.001
0.002 0.000 0.000 -0.005 -0.001 -0.000 -0.002 -0.002
-0.001 -0.010 -0.001 0.001 -0.003 0.000 0.006 0.000
0.001 0.003 -0.010 0.000 0.001 -0.004 -0.005 0.001
0.002 0.001 0.001 -0.008 -0.001 -0.000 -0.004 -0.004
total augmentation occupancy for first ion, spin component: 1
2.003 -0.000 -0.000 0.000 0.000 0.018 -0.001 -0.001 0.003 0.008 0.001 -0.001 0.008 0.109 -0.083 -0.003
-0.000 2.004 0.000 -0.000 -0.000 -0.001 0.019 0.003 -0.002 -0.000 0.005 0.005 -0.066 0.010 0.109 0.042
-0.000 0.000 2.003 0.001 -0.001 -0.001 0.002 0.013 0.004 -0.002 0.001 -0.004 0.039 0.087 0.079 -0.023
0.000 -0.000 0.001 2.004 0.000 0.003 -0.002 0.004 0.017 -0.000 0.001 0.002 0.110 0.089 0.088 -0.066
0.000 -0.000 -0.001 0.000 2.003 0.008 -0.000 -0.002 -0.000 0.016 0.004 0.002 -0.028 0.076 -0.051 0.019
0.018 -0.001 -0.001 0.003 0.008 0.110 -0.006 0.005 0.015 0.069 -0.000 -0.005 -0.037 0.317 -0.219 0.015
-0.001 0.019 0.002 -0.002 -0.000 -0.006 0.099 0.010 -0.012 0.014 0.043 0.001 -0.354 0.047 0.304 0.120
-0.001 0.003 0.013 0.004 -0.002 0.005 0.010 0.054 0.014 0.005 -0.012 -0.007 0.096 0.085 0.262 -0.022
0.003 -0.002 0.004 0.017 -0.000 0.015 -0.012 0.014 0.100 -0.004 0.025 -0.001 0.305 0.183 0.096 -0.091
0.008 -0.000 -0.002 -0.000 0.016 0.069 0.014 0.005 -0.004 0.099 0.024 -0.004 -0.126 0.230 -0.198 0.049
0.001 0.005 0.001 0.001 0.004 -0.000 0.043 -0.012 0.025 0.024 1.712 0.094 -0.079 0.082 -0.003 0.040
-0.001 0.005 -0.004 0.002 0.002 -0.005 0.001 -0.007 -0.001 -0.004 0.094 0.012 -0.013 -0.039 -0.035 0.003
0.008 -0.066 0.039 0.110 -0.028 -0.037 -0.354 0.096 0.305 -0.126 -0.079 -0.013 3.924 0.331 -0.169 -1.286
0.109 0.010 0.087 0.089 0.076 0.317 0.047 0.085 0.183 0.230 0.082 -0.039 0.331 3.352 0.146 -0.095
-0.083 0.109 0.079 0.088 -0.051 -0.219 0.304 0.262 0.096 -0.198 -0.003 -0.035 -0.169 0.146 4.012 0.100
-0.003 0.042 -0.023 -0.066 0.019 0.015 0.120 -0.022 -0.091 0.049 0.040 0.003 -1.286 -0.095 0.100 0.444
-0.066 -0.007 -0.052 -0.052 -0.047 -0.095 -0.017 -0.029 -0.052 -0.074 0.004 0.012 -0.094 -0.970 -0.036 0.027
0.050 -0.065 -0.048 -0.052 0.032 0.073 -0.091 -0.077 -0.020 0.066 0.033 0.012 0.099 -0.036 -1.248 -0.045
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.14920 12.14920 12.14920
Ewald 2510.24204 2441.97749 1741.30197 689.80953 -383.86683 -75.75907
Hartree 3737.20565 3834.66477 3179.40683 614.48933 -394.79749 -142.06317
E(xc) -383.61353 -384.26662 -384.39186 0.22081 0.14176 0.19819
Local -7293.83391 -7345.53847 -5983.75737 -1301.35526 786.84144 229.03611
n-local -108.87092 -113.24559 -115.31480 0.29512 2.60487 2.76799
augment 191.49601 193.05460 191.97077 -0.38493 -0.78415 -1.29991
Kinetic 1330.52591 1356.66438 1354.44918 -2.61012 -10.56783 -13.42914
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.6995450 -4.5402408 -4.1860735 0.4644802 -0.4282316 -0.5490158
in kB -2.2309643 -2.1553395 -1.9872095 0.2204977 -0.2032898 -0.2606283
external PRESSURE = -2.1245044 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.205E+02 -.338E+02 -.844E+02 0.219E+02 0.333E+02 0.886E+02 -.137E+01 0.454E+00 -.417E+01 -.130E-01 0.405E-02 0.241E-02
-.632E+02 -.453E+02 0.504E+02 0.710E+02 0.264E+02 -.485E+02 -.770E+01 0.189E+02 -.197E+01 -.250E-02 0.522E-03 0.789E-03
0.226E+03 0.846E+02 0.348E+01 -.220E+03 -.825E+02 -.180E+02 -.568E+01 -.206E+01 0.146E+02 -.350E-02 0.103E-02 0.224E-02
-.850E+02 0.182E+03 0.987E+02 0.781E+02 -.181E+03 -.886E+02 0.686E+01 -.117E+01 -.101E+02 -.265E-02 0.595E-03 0.222E-02
-.153E+03 -.161E+03 -.933E+01 0.155E+03 0.163E+03 0.959E+01 -.190E+01 -.203E+01 -.276E+00 -.564E-03 0.305E-02 0.165E-03
0.358E+02 -.700E+02 0.212E+03 -.366E+02 0.706E+02 -.215E+03 0.823E+00 -.536E+00 0.264E+01 -.929E-03 0.212E-02 0.135E-03
-.551E+02 -.956E+02 -.163E+03 0.554E+02 0.956E+02 0.162E+03 -.302E+00 0.421E-01 0.523E+00 -.245E-02 0.920E-03 0.106E-02
-.205E+03 -.911E+02 -.810E+02 0.205E+03 0.913E+02 0.807E+02 -.222E+00 -.178E+00 0.197E+00 0.425E-03 0.111E-02 0.489E-03
-.399E+02 0.854E+02 -.236E+03 0.401E+02 -.853E+02 0.236E+03 -.158E+00 -.749E-01 -.245E+00 -.109E-02 -.515E-03 0.235E-02
0.140E+03 0.236E+03 -.764E+02 -.141E+03 -.239E+03 0.774E+02 0.679E+00 0.283E+01 -.939E+00 -.171E-02 0.435E-02 0.231E-03
0.257E+03 -.947E+02 -.791E+02 -.259E+03 0.966E+02 0.801E+02 0.228E+01 -.195E+01 -.910E+00 -.701E-03 -.247E-02 0.350E-03
-.244E+03 0.132E+03 0.384E+02 0.247E+03 -.133E+03 -.387E+02 -.309E+01 0.732E+00 0.368E+00 0.276E-02 -.626E-03 0.978E-03
0.471E+02 0.167E+03 0.226E+03 -.482E+02 -.169E+03 -.229E+03 0.112E+01 0.143E+01 0.280E+01 -.385E-02 -.780E-03 -.241E-02
-.304E+02 -.353E+02 -.588E+02 0.310E+02 0.354E+02 0.643E+02 -.478E+00 -.109E+00 -.548E+01 -.213E-03 0.468E-03 0.118E-02
-.802E+02 -.697E+01 0.262E+02 0.851E+02 0.552E+01 -.282E+02 -.485E+01 0.150E+01 0.197E+01 0.752E-03 0.524E-03 -.228E-03
-.105E+02 -.811E+02 0.174E+02 0.957E+01 0.860E+02 -.190E+02 0.869E+00 -.493E+01 0.155E+01 -.119E-03 0.987E-03 -.218E-03
0.153E+02 -.705E+02 0.473E+02 -.160E+02 0.754E+02 -.488E+02 0.750E+00 -.497E+01 0.150E+01 -.295E-03 0.875E-03 -.169E-03
0.597E+02 0.770E+01 0.459E+02 -.646E+02 -.103E+02 -.462E+02 0.490E+01 0.253E+01 0.278E+00 -.126E-02 0.709E-04 0.252E-03
-.362E+02 0.151E+02 0.742E+02 0.395E+02 -.174E+02 -.779E+02 -.321E+01 0.238E+01 0.369E+01 0.449E-04 0.251E-03 -.563E-03
0.939E+02 -.129E+02 0.919E+02 -.995E+02 0.111E+02 -.975E+02 0.560E+01 0.181E+01 0.555E+01 0.104E-03 0.597E-03 0.152E-02
0.404E+02 -.321E+02 -.339E+02 -.458E+02 0.310E+02 0.387E+02 0.542E+01 0.111E+01 -.481E+01 -.128E-02 -.156E-05 0.826E-03
-.808E+02 0.311E+02 -.168E+01 0.841E+02 -.352E+02 0.810E-01 -.328E+01 0.407E+01 0.160E+01 0.266E-03 -.174E-03 0.211E-03
-.445E+02 -.596E+02 0.176E+02 0.449E+02 0.635E+02 -.215E+02 -.409E+00 -.393E+01 0.385E+01 -.177E-03 0.345E-03 0.265E-03
-.557E+02 -.378E+02 -.666E+02 0.579E+02 0.398E+02 0.711E+02 -.221E+01 -.196E+01 -.449E+01 0.202E-03 0.298E-03 0.503E-03
-.297E+02 -.623E+01 -.884E+02 0.319E+02 0.776E+01 0.931E+02 -.215E+01 -.152E+01 -.471E+01 -.253E-03 -.905E-04 0.417E-04
-.440E+02 0.718E+02 -.301E+02 0.467E+02 -.763E+02 0.286E+02 -.266E+01 0.452E+01 0.155E+01 -.104E-03 0.208E-04 0.376E-03
0.491E+02 0.295E+02 -.650E+02 -.543E+02 -.310E+02 0.661E+02 0.518E+01 0.148E+01 -.104E+01 -.331E-03 0.198E-03 0.148E-03
0.262E+02 -.776E+02 -.605E+02 -.291E+02 0.819E+02 0.623E+02 0.283E+01 -.436E+01 -.173E+01 -.958E-03 0.744E-03 0.278E-03
-.131E+02 0.859E+02 0.229E+01 0.172E+02 -.892E+02 -.400E+01 -.411E+01 0.336E+01 0.171E+01 -.891E-03 0.674E-03 0.314E-03
0.305E+02 0.436E+02 -.789E+02 -.310E+02 -.442E+02 0.841E+02 0.520E+00 0.610E+00 -.520E+01 -.464E-03 0.549E-03 -.481E-03
0.767E+02 0.557E+02 0.182E+02 -.812E+02 -.576E+02 -.204E+02 0.453E+01 0.184E+01 0.221E+01 -.280E-04 0.777E-03 0.323E-03
0.926E+02 0.391E+01 0.192E+02 -.973E+02 -.524E+01 -.214E+02 0.468E+01 0.132E+01 0.227E+01 0.179E-03 0.185E-03 0.247E-03
0.455E+02 -.766E+02 0.313E+00 -.443E+02 0.818E+02 -.190E+01 -.117E+01 -.526E+01 0.161E+01 -.204E-03 0.269E-03 -.138E-03
0.497E+02 -.143E+02 -.798E+02 -.505E+02 0.143E+02 0.850E+02 0.790E+00 -.662E-01 -.521E+01 -.266E-03 0.445E-04 -.435E-03
-.719E+02 0.119E+02 -.414E+02 0.740E+02 -.985E+01 0.460E+02 -.214E+01 -.207E+01 -.467E+01 0.175E-03 0.119E-04 0.396E-03
-.455E+02 0.858E+02 0.184E+01 0.463E+02 -.911E+02 -.166E+01 -.867E+00 0.530E+01 -.199E+00 0.265E-03 -.409E-03 0.138E-03
-.731E+02 -.115E+01 0.591E+02 0.760E+02 0.309E+01 -.631E+02 -.293E+01 -.194E+01 0.404E+01 0.177E-03 -.296E-03 0.234E-03
-.211E+02 0.713E+01 0.913E+02 0.233E+02 -.549E+01 -.958E+02 -.218E+01 -.161E+01 0.459E+01 -.463E-03 -.194E-03 -.194E-03
0.700E+02 0.233E+02 0.514E+02 -.755E+02 -.222E+02 -.517E+02 0.548E+01 -.104E+01 0.256E+00 -.681E-03 0.166E-03 0.527E-04
-.534E+00 0.912E+02 0.295E+02 0.105E+01 -.965E+02 -.294E+02 -.530E+00 0.532E+01 -.193E+00 -.323E-03 -.421E-03 -.168E-03
0.167E+03 -.341E+03 0.125E+03 -.148E+03 0.367E+03 -.108E+03 -.189E+02 -.264E+02 -.170E+02 -.430E-02 0.107E-02 0.347E-02
-----------------------------------------------------------------------------------------------
0.192E+02 0.656E+01 0.140E+02 -.284E-13 0.114E-12 -.341E-12 -.192E+02 -.657E+01 -.140E+02 -.402E-01 0.209E-01 0.192E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.68315 7.80899 7.94517 0.000239 -0.006531 0.002873
9.20932 10.81481 5.72944 0.067466 -0.023658 -0.020726
5.79005 7.06300 8.22000 -0.014349 0.000148 0.002179
8.58518 6.32389 6.87752 -0.022291 -0.019398 0.021185
10.23725 11.75312 6.11848 -0.001541 0.005610 -0.018216
8.67418 10.95117 4.39123 0.046344 0.003445 -0.012540
8.88553 8.47227 9.66526 -0.023180 -0.014183 0.014293
10.32331 8.91930 9.39317 -0.031335 0.007083 -0.015041
8.79204 7.35658 10.71071 0.012079 0.018729 0.034095
5.54867 5.69242 8.62793 0.005586 -0.002742 0.003429
4.73937 7.97516 8.64280 -0.011712 -0.032663 0.014437
10.00217 6.04327 6.99948 -0.002271 0.000005 -0.006304
7.97842 5.71129 5.71227 0.004361 0.002774 0.006492
10.32458 11.76543 7.21558 0.036302 -0.001649 -0.013940
11.22089 11.45462 5.71384 0.016401 0.051981 -0.043928
10.04686 12.79850 5.78555 -0.036596 -0.003123 -0.000355
8.51942 12.00860 4.07895 0.011203 -0.000020 0.024607
7.69771 10.44551 4.34249 0.054151 -0.021865 -0.016017
9.32946 10.47601 3.64003 0.049946 0.052582 -0.032252
6.38040 9.25524 6.33972 -0.022768 0.014441 0.009415
8.45210 10.70521 6.40733 0.013396 0.019210 -0.024305
10.96852 8.08852 9.07136 -0.025520 -0.000022 0.000059
10.39223 9.70486 8.62667 -0.042494 -0.015888 -0.002295
10.76703 9.32073 10.32222 -0.024838 0.007019 -0.002103
9.23485 7.67625 11.67012 0.019281 0.007329 -0.005333
9.33009 6.45254 10.38510 0.017569 -0.007023 0.023141
7.74832 7.06658 10.90639 0.007311 -0.011299 0.052232
8.30835 9.34546 10.01278 -0.033409 -0.017309 -0.011687
6.36613 5.03766 8.29117 0.012486 -0.003884 0.005606
5.44121 5.57088 9.72875 0.009631 0.002346 -0.000896
4.60972 5.31664 8.17358 0.014589 -0.006679 0.001619
3.77375 7.69538 8.17637 -0.005591 -0.013696 0.018167
4.97565 9.00145 8.32815 -0.018469 0.010507 0.017350
4.57820 7.98268 9.74340 -0.007655 -0.027852 0.001097
10.40830 6.46492 7.92935 0.003831 -0.009196 -0.014210
10.17596 4.94908 7.03639 0.003138 -0.013686 -0.017856
10.60669 6.44350 6.15857 -0.025900 0.007652 -0.017110
8.43719 6.04791 4.75863 -0.008341 0.029834 0.011721
6.90128 5.92945 5.66991 -0.016786 0.013647 0.009830
8.09441 4.60899 5.75473 -0.018625 -0.000753 -0.019572
7.05116 9.49568 7.00405 -0.011635 -0.001223 0.020858
-----------------------------------------------------------------------------------
total drift: 0.013405 0.009088 -0.012676
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -214.7263413480 eV
energy without entropy= -214.7514985727 energy(sigma->0) = -214.73472709
d Force = 0.1384682E-01[ 0.131E-01, 0.146E-01] d Energy = 0.1380312E-01 0.437E-04
d Force = 0.4495914E+01[ 0.458E+01, 0.441E+01] d Ewald = 0.4495899E+01 0.153E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.253E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 17.6599
eigenvalue spectrum of G is 77.8325 77.8325 39.2658 39.2658 8.6558 8.6558 2.8539 2.8539 1.2298 1.2298
1.2154 1.2154 0.8368 0.9778 0.9778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.9000020E-02 (-0.5286511E+00)
number of electron 98.0000003 magnetization
augmentation part 10.2612891 magnetization
free energy = -0.214735338634E+03 energy without entropy= -0.214760485915E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 2) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.8077426E-02 (-0.1049784E-01)
number of electron 98.0000003 magnetization
augmentation part 10.2617257 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6276
0.6276
free energy = -0.214743416061E+03 energy without entropy= -0.214769693635E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 3) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.3308736E-02 (-0.1346420E-02)
number of electron 98.0000003 magnetization
augmentation part 10.2608817 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9455
1.4861 0.4048
free energy = -0.214740107325E+03 energy without entropy= -0.214765095914E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 4) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.2812633E-04 (-0.6196546E-03)
number of electron 98.0000003 magnetization
augmentation part 10.2608329 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2109
2.2153 1.0530 0.3644
free energy = -0.214740079198E+03 energy without entropy= -0.214765443576E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 5) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1539685E-03 (-0.1770556E-03)
number of electron 98.0000003 magnetization
augmentation part 10.2605218 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2272
2.2037 1.3236 1.0241 0.3574
free energy = -0.214740233167E+03 energy without entropy= -0.214765223065E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 6) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1602311E-04 (-0.7825503E-04)
number of electron 98.0000003 magnetization
augmentation part 10.2608494 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2856
2.4435 1.5906 1.1728 0.8667 0.3546
free energy = -0.214740249190E+03 energy without entropy= -0.214765452826E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 7) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1913956E-04 (-0.2329880E-04)
number of electron 98.0000003 magnetization
augmentation part 10.2607343 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3273
2.3588 2.1319 1.1729 1.1729 0.3543 0.7729
free energy = -0.214740230051E+03 energy without entropy= -0.214765257019E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 8) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.1466631E-04 (-0.2989879E-05)
number of electron 98.0000003 magnetization
augmentation part 10.2607694 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3614
2.5914 2.2365 1.2902 1.2902 0.3542 1.0042 0.7630
free energy = -0.214740244717E+03 energy without entropy= -0.214765317194E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 9) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.9234210E-05 (-0.2777853E-06)
number of electron 98.0000003 magnetization
augmentation part 10.2607694 magnetization
free energy = -0.214740253951E+03 energy without entropy= -0.214765317319E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.5280 2 -72.0001 3 -72.1645 4 -72.3749 5 -58.1620
6 -58.1047 7 -58.6118 8 -58.1222 9 -58.2006 10 -58.3042
11 -58.2659 12 -58.4788 13 -58.4069 14 -41.1501 15 -40.8435
16 -40.7687 17 -40.7448 18 -41.0486 19 -40.7970 20 -43.6451
21 -41.8373 22 -41.4052 23 -41.3511 24 -41.3375 25 -41.4024
26 -41.4440 27 -41.4752 28 -41.5695 29 -41.1620 30 -40.8793
31 -40.9551 32 -40.9442 33 -41.1203 34 -40.8612 35 -41.4777
36 -41.1107 37 -40.9884 38 -40.9640 39 -41.2799 40 -41.0423
41 -79.2423
E-fermi : -3.8800 XC(G=0): -1.3375 alpha+bet : -0.6947
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3651 2.00000
2 -25.1490 2.00000
3 -25.0430 2.00000
4 -24.9562 2.00000
5 -24.9249 2.00000
6 -22.9093 2.00000
7 -21.4624 2.00000
8 -21.3969 2.00000
9 -21.1132 2.00000
10 -19.1159 2.00000
11 -16.8035 2.00000
12 -16.6465 2.00000
13 -16.6180 2.00000
14 -16.5587 2.00000
15 -14.5766 2.00000
16 -14.4850 2.00000
17 -14.0682 2.00000
18 -13.8690 2.00000
19 -12.0428 2.00000
20 -11.2732 2.00000
21 -10.9342 2.00000
22 -10.6809 2.00000
23 -10.5111 2.00000
24 -10.3840 2.00000
25 -10.2103 2.00000
26 -10.1705 2.00000
27 -10.0850 2.00000
28 -10.0081 2.00000
29 -9.9702 2.00000
30 -9.9174 2.00000
31 -9.5980 2.00000
32 -9.0728 2.00000
33 -8.7769 2.00000
34 -8.7056 2.00000
35 -8.6053 2.00000
36 -8.5939 2.00000
37 -8.3349 2.00000
38 -8.1417 2.00000
39 -8.1167 2.00000
40 -7.9906 2.00000
41 -7.9625 2.00000
42 -7.8835 2.00000
43 -7.1860 2.00000
44 -6.8290 2.00000
45 -6.3369 2.00000
46 -6.0381 2.00000
47 -4.3552 2.00395
48 -4.0648 2.03071
49 -4.0345 1.96534
50 -1.0209 -0.00000
51 -0.3367 -0.00000
52 -0.1090 -0.00000
53 0.1078 -0.00000
54 0.1924 -0.00000
55 0.3226 -0.00000
56 0.4111 -0.00000
57 0.6124 -0.00000
58 0.6977 -0.00000
59 0.7344 -0.00000
60 0.7972 -0.00000
61 0.8291 -0.00000
62 0.9067 -0.00000
63 1.0349 -0.00000
64 1.0763 -0.00000
65 1.1282 -0.00000
66 1.1576 -0.00000
67 1.2453 -0.00000
68 1.2897 -0.00000
69 1.3434 -0.00000
70 1.4176 -0.00000
71 1.4784 0.00000
72 1.5855 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-24.660 0.013 0.001 0.027 0.016 7.366 -0.006 -0.001
0.013 -24.700 0.016 -0.001 -0.021 -0.006 7.386 -0.007
0.001 0.016 -24.704 0.008 -0.013 -0.001 -0.007 7.388
0.027 -0.001 0.008 -24.669 0.013 -0.013 0.001 -0.004
0.016 -0.021 -0.013 0.013 -24.661 -0.007 0.010 0.006
7.366 -0.006 -0.001 -0.013 -0.007 2.504 0.003 -0.000
-0.006 7.386 -0.007 0.001 0.010 0.003 2.497 0.003
-0.001 -0.007 7.388 -0.004 0.006 -0.000 0.003 2.498
-0.013 0.001 -0.004 7.371 -0.006 0.006 0.000 0.002
-0.007 0.010 0.006 -0.006 7.367 0.001 -0.005 -0.003
0.000 0.003 -0.000 0.001 0.002 0.001 -0.002 0.005
-0.000 -0.007 0.002 -0.004 -0.004 -0.001 0.005 -0.007
-0.001 -0.006 -0.001 0.000 -0.002 0.000 0.004 0.000
0.000 0.002 -0.006 -0.000 0.000 -0.002 -0.003 0.001
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.14920 12.14920 12.14920
Ewald 2506.60914 2438.01759 1745.04019 692.75680 -384.75804 -80.35216
Hartree 3733.67824 3830.31672 3183.26201 617.89194 -395.31770 -146.16099
E(xc) -383.61960 -384.27069 -384.40190 0.21422 0.13927 0.19853
Local -7286.40264 -7337.21471 -5991.66439 -1307.76109 788.09882 237.69231
n-local -108.91162 -113.16246 -115.22321 0.27757 2.57140 2.75239
augment 191.47879 193.05105 191.97808 -0.37891 -0.78120 -1.30073
Kinetic 1330.35274 1356.61697 1354.74600 -2.51062 -10.26280 -13.28138
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.6657373 -4.4963128 -4.1140311 0.4899005 -0.3102462 -0.4520280
in kB -2.2149151 -2.1344861 -1.9530096 0.2325652 -0.1472798 -0.2145864
external PRESSURE = -2.1008036 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.189E+02 -.358E+02 -.839E+02 0.203E+02 0.353E+02 0.881E+02 -.146E+01 0.494E+00 -.416E+01 -.769E-02 -.163E-02 0.222E-02
-.652E+02 -.418E+02 0.504E+02 0.733E+02 0.223E+02 -.485E+02 -.812E+01 0.194E+02 -.190E+01 -.594E-02 0.321E-02 0.239E-02
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0.948E+02 -.134E+02 0.912E+02 -.101E+03 0.116E+02 -.967E+02 0.569E+01 0.178E+01 0.551E+01 -.521E-03 -.945E-04 0.273E-03
0.405E+02 -.319E+02 -.338E+02 -.459E+02 0.309E+02 0.385E+02 0.543E+01 0.106E+01 -.478E+01 -.663E-03 0.193E-03 0.309E-03
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0.265E+02 -.775E+02 -.606E+02 -.293E+02 0.819E+02 0.623E+02 0.285E+01 -.435E+01 -.174E+01 -.296E-03 0.562E-04 0.214E-04
-.132E+02 0.858E+02 0.219E+01 0.173E+02 -.892E+02 -.388E+01 -.411E+01 0.335E+01 0.170E+01 -.168E-03 0.331E-03 -.760E-04
0.304E+02 0.436E+02 -.789E+02 -.309E+02 -.442E+02 0.841E+02 0.524E+00 0.605E+00 -.520E+01 -.991E-04 0.273E-03 -.120E-03
0.766E+02 0.558E+02 0.182E+02 -.811E+02 -.577E+02 -.205E+02 0.453E+01 0.185E+01 0.221E+01 -.143E-04 0.298E-03 -.718E-04
0.926E+02 0.401E+01 0.192E+02 -.973E+02 -.535E+01 -.214E+02 0.468E+01 0.132E+01 0.227E+01 0.283E-03 0.315E-03 -.567E-05
0.455E+02 -.766E+02 0.978E-01 -.443E+02 0.818E+02 -.166E+01 -.115E+01 -.526E+01 0.158E+01 -.157E-03 -.271E-03 0.438E-04
0.497E+02 -.140E+02 -.798E+02 -.505E+02 0.140E+02 0.850E+02 0.792E+00 -.486E-01 -.521E+01 0.211E-04 0.251E-03 -.362E-03
-.720E+02 0.118E+02 -.412E+02 0.742E+02 -.976E+01 0.459E+02 -.215E+01 -.207E+01 -.466E+01 -.140E-03 -.172E-03 0.658E-04
-.456E+02 0.858E+02 0.199E+01 0.465E+02 -.911E+02 -.182E+01 -.881E+00 0.529E+01 -.192E+00 -.717E-04 -.222E-04 -.248E-05
-.729E+02 -.128E+01 0.593E+02 0.758E+02 0.324E+01 -.634E+02 -.290E+01 -.195E+01 0.406E+01 -.201E-03 -.349E-03 0.179E-03
-.211E+02 0.683E+01 0.913E+02 0.233E+02 -.517E+01 -.959E+02 -.219E+01 -.164E+01 0.458E+01 -.114E-03 -.192E-03 0.143E-03
0.701E+02 0.231E+02 0.515E+02 -.755E+02 -.220E+02 -.517E+02 0.547E+01 -.105E+01 0.254E+00 -.217E-03 0.634E-04 0.178E-03
-.411E+00 0.911E+02 0.299E+02 0.916E+00 -.965E+02 -.297E+02 -.520E+00 0.533E+01 -.168E+00 -.192E-04 -.576E-05 0.184E-04
0.166E+03 -.341E+03 0.126E+03 -.147E+03 0.368E+03 -.109E+03 -.193E+02 -.263E+02 -.166E+02 -.337E-02 -.605E-03 0.246E-02
-----------------------------------------------------------------------------------------------
0.200E+02 0.594E+01 0.140E+02 -.142E-12 -.171E-12 0.284E-13 -.199E+02 -.596E+01 -.140E+02 -.285E-01 0.982E-02 0.903E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.68023 7.80920 7.94508 -0.021721 -0.019640 0.024521
9.22700 10.80631 5.72318 0.027130 -0.020638 0.005689
5.78829 7.05965 8.22312 -0.006240 -0.022858 -0.001528
8.57977 6.32020 6.88296 0.002406 -0.032693 0.000246
10.24381 11.75756 6.11195 0.017471 0.006133 -0.023396
8.68747 10.95316 4.38717 0.054961 -0.018548 -0.031689
8.87977 8.46744 9.66688 -0.021196 -0.007289 0.009985
10.31496 8.91874 9.39063 -0.016466 -0.005713 0.013004
8.79361 7.35607 10.71680 -0.010931 -0.014540 0.011696
5.54900 5.68812 8.63039 0.021310 -0.003090 -0.002020
4.73551 7.96707 8.64737 -0.013365 0.006944 0.017800
9.99890 6.04468 6.99813 -0.021070 -0.007765 0.003581
7.97425 5.71472 5.71327 -0.028096 0.004679 0.013447
10.33710 11.76810 7.20831 0.033991 -0.002553 -0.005595
11.22890 11.47369 5.70101 0.018578 0.049371 -0.042290
10.03735 12.80042 5.78147 -0.035517 0.006739 0.006307
8.52561 12.01267 4.08736 0.005689 0.011538 0.017069
7.71465 10.44133 4.33479 0.049095 -0.026468 -0.018893
9.34541 10.49086 3.62998 0.041393 0.056412 -0.024301
6.37233 9.25928 6.34587 -0.053737 -0.001488 -0.024491
8.46634 10.70331 6.39931 0.030039 0.014712 -0.030843
10.96239 8.08932 9.06933 -0.027852 0.002943 0.000372
10.37973 9.70252 8.62286 -0.038181 0.000821 -0.012905
10.75832 9.32208 10.31926 -0.019815 0.011344 -0.012531
9.24113 7.68282 11.67065 0.025550 0.012323 0.019675
9.33215 6.45010 10.39512 0.006255 0.014362 0.018177
7.75108 7.06536 10.92039 0.023439 -0.007116 0.045685
8.30066 9.33894 10.01437 -0.034155 -0.003566 -0.005753
6.36750 5.03349 8.29468 0.004715 0.009775 0.007677
5.44058 5.56760 9.73117 0.011775 0.000906 -0.000322
4.61067 5.31145 8.17595 0.010818 -0.008571 -0.001919
3.77035 7.68640 8.18076 -0.008225 -0.014156 0.012765
4.96871 8.99601 8.33640 -0.022570 -0.007926 0.020298
4.57395 7.97086 9.74802 -0.006376 -0.026054 0.001272
10.40724 6.46686 7.92675 0.006014 -0.009307 -0.015876
10.17572 4.95091 7.03365 0.005230 -0.010639 -0.020060
10.59733 6.44728 6.15449 -0.019855 0.012423 -0.020261
8.43461 6.05654 4.76263 -0.006489 0.028671 0.004232
6.89677 5.93498 5.67130 0.004526 0.006308 0.006960
8.08818 4.61209 5.75043 -0.015121 0.000374 -0.022929
7.05176 9.49536 7.00136 0.026594 0.013839 0.057143
-----------------------------------------------------------------------------------
total drift: 0.008780 -0.003196 -0.003458
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -214.7402539510 eV
energy without entropy= -214.7653173194 energy(sigma->0) = -214.74860841
d Force = 0.1390186E-01[ 0.130E-01, 0.148E-01] d Energy = 0.1391260E-01-0.107E-04
d Force = 0.3854599E+01[ 0.396E+01, 0.375E+01] d Ewald = 0.3854580E+01 0.193E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.265E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 16.8419
eigenvalue spectrum of G is 79.3954 79.3954 33.6719 33.6719 6.6333 6.6333 2.7738 2.7738 1.3404 1.3404
0.9583 1.0099 1.0099 1.0101 1.0101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.6672458E-02 (-0.4281982E+00)
number of electron 98.0000005 magnetization
augmentation part 10.2597090 magnetization
free energy = -0.214746917174E+03 energy without entropy= -0.214772042057E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 2) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.5830141E-02 (-0.7426853E-02)
number of electron 98.0000005 magnetization
augmentation part 10.2599762 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6437
0.6437
free energy = -0.214752747315E+03 energy without entropy= -0.214778963006E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 3) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.1162868E-02 (-0.2346255E-02)
number of electron 98.0000005 magnetization
augmentation part 10.2591736 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8530
1.3920 0.3140
free energy = -0.214751584447E+03 energy without entropy= -0.214776935742E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 4) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.6639239E-03 (-0.1257524E-02)
number of electron 98.0000005 magnetization
augmentation part 10.2596282 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1921
2.2739 1.0181 0.2843
free energy = -0.214750920524E+03 energy without entropy= -0.214776355465E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 5) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.2155437E-03 (-0.1349213E-03)
number of electron 98.0000005 magnetization
augmentation part 10.2594781 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2041
2.2574 1.2330 1.0423 0.2836
free energy = -0.214751136067E+03 energy without entropy= -0.214776374305E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 6) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1608102E-04 (-0.1874497E-04)
number of electron 98.0000005 magnetization
augmentation part 10.2595755 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2179
2.2941 1.6788 0.2833 1.0765 0.7570
free energy = -0.214751152148E+03 energy without entropy= -0.214776365720E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 7) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.6700093E-05 (-0.2858138E-05)
number of electron 98.0000005 magnetization
augmentation part 10.2595755 magnetization
free energy = -0.214751158848E+03 energy without entropy= -0.214776356047E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.5307 2 -71.9941 3 -72.1752 4 -72.3756 5 -58.1559
6 -58.0971 7 -58.6128 8 -58.1222 9 -58.2002 10 -58.3112
11 -58.2802 12 -58.4767 13 -58.4059 14 -41.1420 15 -40.8400
16 -40.7582 17 -40.7326 18 -41.0397 19 -40.8018 20 -43.6258
21 -41.8382 22 -41.4058 23 -41.3458 24 -41.3396 25 -41.3977
26 -41.4449 27 -41.4783 28 -41.5717 29 -41.1703 30 -40.8879
31 -40.9617 32 -40.9559 33 -41.1402 34 -40.8785 35 -41.4766
36 -41.1060 37 -40.9796 38 -40.9576 39 -41.2867 40 -41.0391
41 -79.2459
E-fermi : -3.8881 XC(G=0): -1.3368 alpha+bet : -0.6947
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3662 2.00000
2 -25.1523 2.00000
3 -25.0452 2.00000
4 -24.9585 2.00000
5 -24.9282 2.00000
6 -22.9007 2.00000
7 -21.4560 2.00000
8 -21.4010 2.00000
9 -21.1228 2.00000
10 -19.1174 2.00000
11 -16.8041 2.00000
12 -16.6456 2.00000
13 -16.6274 2.00000
14 -16.5421 2.00000
15 -14.5782 2.00000
16 -14.4825 2.00000
17 -14.0739 2.00000
18 -13.8710 2.00000
19 -12.0457 2.00000
20 -11.2617 2.00000
21 -10.9326 2.00000
22 -10.6859 2.00000
23 -10.5130 2.00000
24 -10.3842 2.00000
25 -10.2131 2.00000
26 -10.1715 2.00000
27 -10.0920 2.00000
28 -10.0138 2.00000
29 -9.9560 2.00000
30 -9.9116 2.00000
31 -9.5992 2.00000
32 -9.0727 2.00000
33 -8.7746 2.00000
34 -8.7018 2.00000
35 -8.6129 2.00000
36 -8.5870 2.00000
37 -8.3377 2.00000
38 -8.1428 2.00000
39 -8.1210 2.00000
40 -7.9900 2.00000
41 -7.9542 2.00000
42 -7.8765 2.00000
43 -7.1862 2.00000
44 -6.8356 2.00000
45 -6.3459 2.00000
46 -6.0390 2.00000
47 -4.3566 2.00454
48 -4.0718 2.02892
49 -4.0430 1.96654
50 -1.0233 -0.00000
51 -0.3361 -0.00000
52 -0.1077 -0.00000
53 0.1068 -0.00000
54 0.1938 -0.00000
55 0.3232 -0.00000
56 0.4130 -0.00000
57 0.6121 -0.00000
58 0.6968 -0.00000
59 0.7359 -0.00000
60 0.7955 -0.00000
61 0.8307 -0.00000
62 0.9069 -0.00000
63 1.0356 -0.00000
64 1.0775 -0.00000
65 1.1285 -0.00000
66 1.1591 -0.00000
67 1.2447 -0.00000
68 1.2888 -0.00000
69 1.3431 -0.00000
70 1.4162 -0.00000
71 1.4799 0.00000
72 1.5838 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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 12.14920 12.14920 12.14920
Ewald 2503.53988 2432.31894 1747.75256 697.74716 -385.38086 -84.98767
Hartree 3730.20651 3824.63937 3186.34843 622.38943 -395.25747 -150.05320
E(xc) -383.60408 -384.25468 -384.39128 0.21291 0.13528 0.19874
Local -7279.53443 -7325.83474 -5997.88000 -1317.23649 788.45840 246.10218
n-local -108.91260 -113.07828 -115.13011 0.30433 2.52707 2.74478
augment 191.45011 193.04670 191.99167 -0.38437 -0.77005 -1.29762
Kinetic 1330.03226 1356.46345 1354.95518 -2.59431 -9.93314 -13.17542
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.6731392 -4.5500365 -4.2043460 0.4386560 -0.2207687 -0.4682132
in kB -2.2184290 -2.1599897 -1.9958838 0.2082385 -0.1048031 -0.2222698
external PRESSURE = -2.1247675 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.170E+02 -.373E+02 -.842E+02 0.185E+02 0.368E+02 0.884E+02 -.153E+01 0.521E+00 -.414E+01 0.667E-02 0.279E-01 -.395E-02
-.666E+02 -.392E+02 0.502E+02 0.750E+02 0.195E+02 -.484E+02 -.838E+01 0.197E+02 -.182E+01 0.550E-02 -.735E-02 -.940E-03
0.225E+03 0.841E+02 0.314E+01 -.219E+03 -.820E+02 -.176E+02 -.575E+01 -.210E+01 0.144E+02 -.228E-02 0.387E-02 0.300E-02
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0.954E+02 -.140E+02 0.902E+02 -.101E+03 0.122E+02 -.956E+02 0.573E+01 0.174E+01 0.540E+01 0.126E-02 0.182E-02 0.825E-03
0.405E+02 -.314E+02 -.337E+02 -.459E+02 0.304E+02 0.385E+02 0.543E+01 0.107E+01 -.478E+01 0.178E-02 0.269E-03 -.177E-02
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0.489E+02 0.294E+02 -.652E+02 -.541E+02 -.309E+02 0.663E+02 0.516E+01 0.148E+01 -.110E+01 0.254E-03 0.372E-03 0.719E-03
0.266E+02 -.775E+02 -.606E+02 -.295E+02 0.818E+02 0.623E+02 0.286E+01 -.435E+01 -.174E+01 -.370E-03 0.115E-02 0.116E-03
-.133E+02 0.858E+02 0.214E+01 0.174E+02 -.892E+02 -.384E+01 -.412E+01 0.336E+01 0.170E+01 -.267E-03 -.928E-03 0.224E-03
0.304E+02 0.436E+02 -.789E+02 -.309E+02 -.442E+02 0.841E+02 0.530E+00 0.605E+00 -.520E+01 -.608E-03 -.409E-03 0.882E-03
0.766E+02 0.559E+02 0.183E+02 -.811E+02 -.578E+02 -.205E+02 0.452E+01 0.185E+01 0.221E+01 -.113E-02 -.539E-03 0.242E-05
0.926E+02 0.414E+01 0.192E+02 -.972E+02 -.548E+01 -.215E+02 0.467E+01 0.133E+01 0.227E+01 -.129E-02 0.815E-03 -.105E-03
0.454E+02 -.766E+02 -.190E-01 -.443E+02 0.818E+02 -.153E+01 -.114E+01 -.527E+01 0.157E+01 -.264E-03 0.209E-02 -.468E-03
0.497E+02 -.137E+02 -.798E+02 -.505E+02 0.138E+02 0.850E+02 0.797E+00 -.301E-01 -.521E+01 -.897E-03 0.946E-03 0.730E-03
-.721E+02 0.117E+02 -.411E+02 0.743E+02 -.961E+01 0.458E+02 -.216E+01 -.208E+01 -.466E+01 0.978E-03 0.443E-03 0.546E-03
-.458E+02 0.857E+02 0.209E+01 0.467E+02 -.910E+02 -.192E+01 -.898E+00 0.529E+01 -.189E+00 0.962E-03 -.793E-03 0.569E-05
-.727E+02 -.139E+01 0.595E+02 0.756E+02 0.335E+01 -.635E+02 -.288E+01 -.196E+01 0.406E+01 0.865E-03 0.243E-03 -.207E-03
-.212E+02 0.661E+01 0.912E+02 0.234E+02 -.494E+01 -.958E+02 -.220E+01 -.165E+01 0.457E+01 -.170E-03 0.591E-04 -.109E-02
0.701E+02 0.229E+02 0.516E+02 -.756E+02 -.218E+02 -.518E+02 0.548E+01 -.106E+01 0.256E+00 -.656E-03 0.325E-04 -.111E-02
-.323E+00 0.911E+02 0.302E+02 0.820E+00 -.964E+02 -.300E+02 -.513E+00 0.533E+01 -.147E+00 -.127E-03 -.105E-02 -.817E-03
0.165E+03 -.341E+03 0.127E+03 -.145E+03 0.367E+03 -.111E+03 -.198E+02 -.262E+02 -.162E+02 0.396E-02 0.948E-02 -.224E-02
-----------------------------------------------------------------------------------------------
0.206E+02 0.549E+01 0.137E+02 0.568E-13 0.568E-13 0.284E-13 -.205E+02 -.553E+01 -.137E+02 0.865E-02 0.429E-01 0.122E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.67608 7.80798 7.94693 -0.007369 -0.032321 0.024966
9.24261 10.80075 5.71773 0.036063 -0.005314 -0.027274
5.78607 7.05487 8.22693 -0.017789 -0.001918 -0.000752
8.57539 6.31766 6.88600 -0.018260 -0.018475 0.009742
10.25112 11.76235 6.10565 0.014466 0.017182 -0.016499
8.69982 10.95481 4.38245 0.028260 0.007607 0.005024
8.87535 8.46430 9.66894 -0.022419 -0.006557 0.009026
10.30874 8.91851 9.38898 -0.016928 0.008497 -0.005071
8.79404 7.35527 10.72159 0.006045 0.003105 0.027828
5.54883 5.68299 8.63333 0.007317 -0.003797 0.001077
4.73107 7.95978 8.65242 -0.007517 -0.009770 0.004437
9.99514 6.04674 6.99745 -0.001763 -0.012404 -0.014843
7.96943 5.71795 5.71379 0.010648 -0.006263 -0.003705
10.34895 11.77174 7.20181 0.033619 -0.003521 -0.011095
11.23757 11.49087 5.68963 0.012652 0.044622 -0.040691
10.03114 12.80382 5.77753 -0.031180 -0.006770 0.014722
8.53129 12.01697 4.09310 0.006484 -0.009742 0.017557
7.72956 10.43829 4.32856 0.050802 -0.029276 -0.026054
9.35904 10.50406 3.62079 0.054469 0.042714 -0.035203
6.36382 9.26172 6.35098 0.008104 0.015101 0.030321
8.48102 10.69776 6.39275 0.024452 0.015794 -0.023140
10.95744 8.09048 9.06702 -0.026822 0.000601 0.001427
10.36940 9.70140 8.61925 -0.036462 -0.008410 -0.000176
10.75278 9.32412 10.31591 -0.014340 0.015775 -0.007090
9.24550 7.68692 11.67257 0.016264 0.005262 0.007876
9.33282 6.44882 10.40245 0.006522 0.011335 0.008973
7.75306 7.06479 10.93105 0.011715 -0.011477 0.043778
8.29500 9.33488 10.01643 -0.032605 0.000342 -0.002701
6.36772 5.02898 8.29842 0.012723 0.008602 0.003244
5.43930 5.56263 9.73394 0.013388 -0.000574 0.001674
4.61090 5.30571 8.17842 0.011691 -0.010460 -0.002303
3.76691 7.67746 8.18481 -0.009834 -0.010412 0.011069
4.96188 8.98995 8.34413 -0.020874 -0.004563 0.018157
4.56885 7.95986 9.75249 -0.006218 -0.022077 0.012809
10.40496 6.47041 7.92465 0.004410 -0.010464 -0.013887
10.17575 4.95342 7.03234 0.005625 -0.006619 -0.021209
10.58987 6.45170 6.15153 -0.026218 0.005291 -0.006749
8.43170 6.06366 4.76481 -0.016133 0.020600 0.014762
6.89305 5.94000 5.67175 -0.016745 0.009146 0.007605
8.08205 4.61482 5.74635 -0.016300 0.007123 -0.025479
7.05406 9.49436 6.99897 -0.029946 -0.007512 0.007846
-----------------------------------------------------------------------------------
total drift: 0.022438 -0.003469 0.006975
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -214.7511588484 eV
energy without entropy= -214.7763560467 energy(sigma->0) = -214.75955791
d Force = 0.1095614E-01[ 0.104E-01, 0.115E-01] d Energy = 0.1090490E-01 0.512E-04
d Force = 0.6055515E+01[ 0.612E+01, 0.599E+01] d Ewald = 0.6055551E+01-0.365E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.205E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 18.2503
eigenvalue spectrum of G is 84.3960 84.3960 32.5707 32.5707 12.3410 12.3410 2.7960 2.7960 1.9279 1.9279
1.2474 1.2474 1.1185 1.1185 0.9592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.2604574E-02 (-0.9204993E+00)
number of electron 97.9999991 magnetization
augmentation part 10.2573827 magnetization
free energy = -0.214753756723E+03 energy without entropy= -0.214779112680E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 2) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1158089E-01 (-0.1527176E-01)
number of electron 97.9999991 magnetization
augmentation part 10.2578678 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9080
0.9080
free energy = -0.214765337613E+03 energy without entropy= -0.214791293911E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 3) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.7947089E-03 (-0.5391078E-02)
number of electron 97.9999991 magnetization
augmentation part 10.2568192 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8121
1.2890 0.3351
free energy = -0.214766132322E+03 energy without entropy= -0.214792914531E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 4) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.2806840E-02 (-0.4310088E-02)
number of electron 97.9999991 magnetization
augmentation part 10.2577819 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1729
2.2289 1.0270 0.2629
free energy = -0.214763325482E+03 energy without entropy= -0.214789207238E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 5) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.5602666E-03 (-0.2740768E-03)
number of electron 97.9999991 magnetization
augmentation part 10.2577140 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1907
2.2825 1.1859 1.0296 0.2647
free energy = -0.214763885749E+03 energy without entropy= -0.214789527660E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 6) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.3442980E-04 (-0.4387201E-04)
number of electron 97.9999991 magnetization
augmentation part 10.2576763 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1847
2.2792 1.6346 0.2647 1.0544 0.6906
free energy = -0.214763920179E+03 energy without entropy= -0.214789438296E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 7) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1598645E-04 (-0.8111652E-05)
number of electron 97.9999991 magnetization
augmentation part 10.2575381 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1960
2.3039 1.6977 0.2647 0.9398 0.9849 0.9849
free energy = -0.214763936165E+03 energy without entropy= -0.214789418567E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 8) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.7239847E-05 (-0.1421461E-05)
number of electron 97.9999991 magnetization
augmentation part 10.2575381 magnetization
free energy = -0.214763943405E+03 energy without entropy= -0.214789467391E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.5333 2 -71.9985 3 -72.1935 4 -72.3655 5 -58.1554
6 -58.0924 7 -58.6152 8 -58.1226 9 -58.2018 10 -58.3207
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16 -40.7569 17 -40.7263 18 -41.0312 19 -40.7848 20 -43.5920
21 -41.8229 22 -41.4083 23 -41.3474 24 -41.3405 25 -41.4017
26 -41.4483 27 -41.4798 28 -41.5714 29 -41.1822 30 -40.8959
31 -40.9685 32 -40.9684 33 -41.1640 34 -40.8931 35 -41.4698
36 -41.1022 37 -40.9757 38 -40.9566 39 -41.2747 40 -41.0398
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E-fermi : -3.8985 XC(G=0): -1.3389 alpha+bet : -0.6947
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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68 1.2826 -0.00000
69 1.3401 -0.00000
70 1.4104 -0.00000
71 1.4814 0.00000
72 1.5799 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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 12.14920 12.14920 12.14920
Ewald 2499.00334 2421.04413 1751.96745 706.82841 -383.60925 -91.03020
Hartree 3725.46213 3813.74761 3190.31911 630.06894 -393.16067 -155.46196
E(xc) -383.56682 -384.21667 -384.35539 0.21485 0.13221 0.19958
Local -7270.05944 -7303.57955 -6006.52425 -1333.83976 784.24294 257.52655
n-local -108.84274 -113.00727 -114.97034 0.38416 2.53102 2.72244
augment 191.41255 193.04524 192.00971 -0.40154 -0.75885 -1.29141
Kinetic 1329.55558 1356.18394 1355.06041 -2.89891 -9.52228 -13.05827
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.8862052 -4.6333614 -4.3441032 0.3561482 -0.1448845 -0.3932811
in kB -2.3195755 -2.1995457 -2.0622292 0.1690704 -0.0687794 -0.1866981
external PRESSURE = -2.1937835 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.138E+02 -.383E+02 -.861E+02 0.154E+02 0.378E+02 0.901E+02 -.161E+01 0.537E+00 -.409E+01 -.131E-01 -.765E-02 0.800E-02
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0.267E+02 -.775E+02 -.605E+02 -.296E+02 0.818E+02 0.622E+02 0.286E+01 -.435E+01 -.173E+01 -.602E-03 -.284E-03 0.324E-03
-.136E+02 0.858E+02 0.213E+01 0.177E+02 -.891E+02 -.383E+01 -.413E+01 0.336E+01 0.170E+01 -.923E-03 0.788E-03 0.481E-03
0.303E+02 0.437E+02 -.788E+02 -.308E+02 -.443E+02 0.840E+02 0.535E+00 0.611E+00 -.520E+01 -.336E-03 0.627E-03 -.579E-03
0.764E+02 0.560E+02 0.184E+02 -.809E+02 -.579E+02 -.206E+02 0.452E+01 0.186E+01 0.221E+01 0.189E-03 0.853E-03 0.509E-03
0.924E+02 0.430E+01 0.193E+02 -.971E+02 -.565E+01 -.216E+02 0.467E+01 0.134E+01 0.228E+01 0.242E-03 0.102E-03 0.407E-03
0.453E+02 -.766E+02 -.139E+00 -.442E+02 0.819E+02 -.139E+01 -.111E+01 -.528E+01 0.155E+01 -.486E-03 -.276E-04 0.143E-03
0.497E+02 -.134E+02 -.798E+02 -.505E+02 0.134E+02 0.850E+02 0.808E+00 -.856E-02 -.521E+01 -.228E-03 -.630E-04 -.365E-03
-.722E+02 0.115E+02 -.409E+02 0.744E+02 -.938E+01 0.455E+02 -.216E+01 -.210E+01 -.464E+01 -.331E-03 -.508E-04 0.552E-03
-.461E+02 0.856E+02 0.212E+01 0.470E+02 -.909E+02 -.195E+01 -.924E+00 0.529E+01 -.194E+00 -.220E-03 -.318E-03 0.306E-03
-.726E+02 -.159E+01 0.596E+02 0.754E+02 0.357E+01 -.637E+02 -.286E+01 -.198E+01 0.407E+01 -.229E-03 -.429E-03 0.460E-03
-.212E+02 0.631E+01 0.912E+02 0.234E+02 -.461E+01 -.958E+02 -.220E+01 -.168E+01 0.456E+01 -.563E-03 -.377E-03 0.473E-03
0.702E+02 0.226E+02 0.517E+02 -.756E+02 -.215E+02 -.519E+02 0.546E+01 -.107E+01 0.254E+00 -.333E-03 0.815E-04 0.616E-03
-.150E+00 0.910E+02 0.305E+02 0.639E+00 -.964E+02 -.304E+02 -.497E+00 0.534E+01 -.123E+00 -.337E-03 0.369E-04 0.310E-03
0.163E+03 -.341E+03 0.129E+03 -.143E+03 0.367E+03 -.114E+03 -.203E+02 -.261E+02 -.156E+02 -.602E-02 -.461E-02 0.604E-02
-----------------------------------------------------------------------------------------------
0.215E+02 0.525E+01 0.131E+02 0.284E-12 0.000E+00 0.000E+00 -.215E+02 -.525E+01 -.131E+02 -.431E-01 0.385E-02 0.284E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.66956 7.80298 7.95321 -0.002169 -0.008356 -0.013585
9.26567 10.79644 5.70830 -0.016236 0.002106 0.019501
5.78113 7.04709 8.23365 -0.024275 0.009474 0.000882
8.56877 6.31620 6.88762 -0.008243 -0.010139 0.031639
10.26327 11.77101 6.09656 0.023075 0.001327 -0.006561
8.71656 10.95854 4.37614 0.044444 -0.008394 -0.031175
8.86978 8.46204 9.67238 -0.007210 0.005045 0.018241
10.30177 8.91959 9.38636 -0.040404 0.005824 0.002232
8.79424 7.35525 10.72811 -0.005859 0.009095 0.016452
5.54739 5.67411 8.63848 -0.015845 -0.000276 0.005127
4.72338 7.94845 8.66024 -0.014756 -0.025253 0.005017
9.98977 6.05074 6.99610 -0.000020 0.001640 0.001357
7.96359 5.72206 5.71294 -0.037890 0.014779 -0.005674
10.36640 11.77812 7.19259 0.032170 -0.006302 -0.021831
11.25231 11.51512 5.67440 -0.018531 0.046585 -0.029023
10.02623 12.81019 5.77254 -0.026794 -0.013678 0.020650
8.53900 12.02254 4.09804 0.002801 -0.019335 0.020826
7.75043 10.43464 4.32131 0.050618 -0.031215 -0.032509
9.37782 10.52146 3.60599 0.024513 0.055254 0.006270
6.35436 9.26118 6.35935 0.101929 0.043411 0.107327
8.50322 10.68608 6.38446 0.084322 0.033041 -0.067469
10.95088 8.09263 9.06325 -0.021620 -0.003213 0.001649
10.35637 9.70068 8.61460 -0.031254 -0.003650 -0.002413
10.74843 9.32820 10.31069 -0.016386 0.015544 -0.007730
9.24922 7.68890 11.67631 0.020363 0.011146 0.014846
9.33229 6.44878 10.40871 0.010111 0.004275 0.006333
7.75424 7.06458 10.94249 0.014249 -0.012498 0.043467
8.28837 9.33263 10.01900 -0.026559 -0.007594 -0.000767
6.36726 5.02181 8.30411 0.025542 0.005934 -0.003295
5.43678 5.55260 9.73906 0.015160 0.001420 -0.003557
4.61036 5.29548 8.18231 0.016532 -0.010367 0.001220
3.76043 7.66410 8.19099 -0.006009 -0.006086 0.010257
4.95080 8.98042 8.35570 -0.015896 -0.002154 0.014657
4.55916 7.94423 9.76010 -0.000463 -0.018855 0.010431
10.39965 6.47790 7.92220 0.000538 -0.021803 -0.023836
10.17563 4.95864 7.03188 0.008160 -0.014984 -0.023547
10.58042 6.45885 6.14914 -0.021550 0.002519 -0.012291
8.42618 6.07215 4.76628 -0.007947 0.020173 0.002939
6.88683 5.94714 5.67120 0.008838 -0.000836 0.007135
8.07277 4.61919 5.74038 -0.008289 -0.013641 -0.025204
7.05838 9.49083 6.99744 -0.109160 -0.049963 -0.057991
-----------------------------------------------------------------------------------
total drift: 0.012250 0.010029 -0.007827
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -214.7639434049 eV
energy without entropy= -214.7894673907 energy(sigma->0) = -214.77245140
d Force = 0.1283350E-01[ 0.115E-01, 0.142E-01] d Energy = 0.1278456E-01 0.489E-04
d Force = 0.1159637E+02[ 0.117E+02, 0.115E+02] d Ewald = 0.1159646E+02-0.866E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.452E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 17.5073
eigenvalue spectrum of G is 79.0025 79.0025 32.6102 32.6102 12.4884 12.4884 2.5486 2.5486 1.7033 1.7033
1.3614 1.3614 0.9876 1.0967 1.0967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.2835067E-02 (-0.2585211E-01)
number of electron 97.9999988 magnetization
augmentation part 10.2585674 magnetization
free energy = -0.214766771232E+03 energy without entropy= -0.214792299827E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 2) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.7359443E-03 (-0.7984429E-03)
number of electron 97.9999988 magnetization
augmentation part 10.2590078 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3432
0.3432
free energy = -0.214767507176E+03 energy without entropy= -0.214793457831E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 3) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.6911468E-03 (-0.2219754E-03)
number of electron 97.9999988 magnetization
augmentation part 10.2584605 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8578
1.4288 0.2868
free energy = -0.214766816029E+03 energy without entropy= -0.214792265218E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 4) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1500317E-03 (-0.2862152E-04)
number of electron 97.9999988 magnetization
augmentation part 10.2582081 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1302
0.2873 0.9580 2.1454
free energy = -0.214766966061E+03 energy without entropy= -0.214792384504E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 5) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.2159392E-04 (-0.5318544E-05)
number of electron 97.9999988 magnetization
augmentation part 10.2582966 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1786
2.3682 0.2875 1.0293 1.0293
free energy = -0.214766987655E+03 energy without entropy= -0.214792429631E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 6) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.5221305E-05 (-0.7094603E-06)
number of electron 97.9999988 magnetization
augmentation part 10.2582966 magnetization
free energy = -0.214766992876E+03 energy without entropy= -0.214792433260E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.5337 2 -71.9923 3 -72.1938 4 -72.3694 5 -58.1496
6 -58.0871 7 -58.6147 8 -58.1221 9 -58.2014 10 -58.3210
11 -58.2995 12 -58.4713 13 -58.4017 14 -41.1337 15 -40.8384
16 -40.7528 17 -40.7237 18 -41.0309 19 -40.7923 20 -43.6118
21 -41.8414 22 -41.4062 23 -41.3483 24 -41.3410 25 -41.4018
26 -41.4455 27 -41.4793 28 -41.5715 29 -41.1796 30 -40.8982
31 -40.9717 32 -40.9722 33 -41.1624 34 -40.8964 35 -41.4731
36 -41.1034 37 -40.9771 38 -40.9576 39 -41.2822 40 -41.0395
41 -79.2454
E-fermi : -3.9003 XC(G=0): -1.3367 alpha+bet : -0.6947
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3660 2.00000
2 -25.1564 2.00000
3 -25.0473 2.00000
4 -24.9610 2.00000
5 -24.9322 2.00000
6 -22.8916 2.00000
7 -21.4545 2.00000
8 -21.4040 2.00000
9 -21.1382 2.00000
10 -19.1168 2.00000
11 -16.8038 2.00000
12 -16.6468 2.00000
13 -16.6391 2.00000
14 -16.5232 2.00000
15 -14.5813 2.00000
16 -14.4793 2.00000
17 -14.0811 2.00000
18 -13.8739 2.00000
19 -12.0489 2.00000
20 -11.2490 2.00000
21 -10.9304 2.00000
22 -10.6925 2.00000
23 -10.5147 2.00000
24 -10.3842 2.00000
25 -10.2182 2.00000
26 -10.1732 2.00000
27 -10.1018 2.00000
28 -10.0230 2.00000
29 -9.9410 2.00000
30 -9.9077 2.00000
31 -9.5997 2.00000
32 -9.0750 2.00000
33 -8.7703 2.00000
34 -8.7017 2.00000
35 -8.6242 2.00000
36 -8.5761 2.00000
37 -8.3347 2.00000
38 -8.1495 2.00000
39 -8.1215 2.00000
40 -7.9866 2.00000
41 -7.9447 2.00000
42 -7.8683 2.00000
43 -7.1855 2.00000
44 -6.8400 2.00000
45 -6.3604 2.00000
46 -6.0398 2.00000
47 -4.3579 2.00566
48 -4.0817 2.02520
49 -4.0562 1.96914
50 -1.0227 -0.00000
51 -0.3361 -0.00000
52 -0.1085 -0.00000
53 0.1054 -0.00000
54 0.1937 -0.00000
55 0.3213 -0.00000
56 0.4120 -0.00000
57 0.6108 -0.00000
58 0.6954 -0.00000
59 0.7389 -0.00000
60 0.7963 -0.00000
61 0.8369 -0.00000
62 0.9056 -0.00000
63 1.0337 -0.00000
64 1.0783 -0.00000
65 1.1252 -0.00000
66 1.1586 -0.00000
67 1.2437 -0.00000
68 1.2911 -0.00000
69 1.3418 -0.00000
70 1.4177 -0.00000
71 1.4801 0.00000
72 1.5832 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-24.666 0.013 0.001 0.027 0.016 7.370 -0.006 -0.000
0.013 -24.703 0.016 -0.001 -0.021 -0.006 7.388 -0.007
0.001 0.016 -24.707 0.008 -0.013 -0.000 -0.007 7.389
0.027 -0.001 0.008 -24.673 0.012 -0.013 0.001 -0.004
0.016 -0.021 -0.013 0.012 -24.667 -0.007 0.010 0.006
7.370 -0.006 -0.000 -0.013 -0.007 2.503 0.003 -0.000
-0.006 7.388 -0.007 0.001 0.010 0.003 2.496 0.003
-0.000 -0.007 7.389 -0.004 0.006 -0.000 0.003 2.497
-0.013 0.001 -0.004 7.374 -0.006 0.006 0.000 0.002
-0.007 0.010 0.006 -0.006 7.370 0.001 -0.005 -0.003
0.000 0.003 -0.000 0.001 0.002 0.001 -0.002 0.004
-0.000 -0.007 0.002 -0.004 -0.004 -0.001 0.004 -0.007
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0.002 0.001 0.002 -0.008 -0.002 -0.000 -0.004 -0.004
total augmentation occupancy for first ion, spin component: 1
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-0.000 2.004 0.000 -0.000 -0.000 -0.001 0.019 0.003 -0.002 -0.000 0.005 0.005 -0.067 0.009 0.109 0.042
-0.000 0.000 2.003 0.001 -0.001 -0.001 0.002 0.013 0.004 -0.002 0.001 -0.003 0.041 0.087 0.077 -0.024
0.000 -0.000 0.001 2.004 0.000 0.003 -0.002 0.004 0.017 -0.000 0.001 0.002 0.109 0.092 0.089 -0.066
0.000 -0.000 -0.001 0.000 2.003 0.008 -0.000 -0.002 -0.000 0.016 0.004 0.002 -0.026 0.077 -0.049 0.018
0.018 -0.001 -0.001 0.003 0.008 0.109 -0.006 0.005 0.015 0.069 -0.000 -0.005 -0.034 0.315 -0.225 0.014
-0.001 0.019 0.002 -0.002 -0.000 -0.006 0.100 0.010 -0.012 0.014 0.043 0.000 -0.356 0.049 0.304 0.121
-0.001 0.003 0.013 0.004 -0.002 0.005 0.010 0.055 0.015 0.005 -0.011 -0.007 0.101 0.087 0.261 -0.024
0.003 -0.002 0.004 0.017 -0.000 0.015 -0.012 0.015 0.100 -0.003 0.025 -0.001 0.305 0.185 0.100 -0.090
0.008 -0.000 -0.002 -0.000 0.016 0.069 0.014 0.005 -0.003 0.099 0.024 -0.004 -0.125 0.232 -0.196 0.049
0.001 0.005 0.001 0.001 0.004 -0.000 0.043 -0.011 0.025 0.024 1.712 0.095 -0.084 0.085 0.004 0.043
-0.001 0.005 -0.003 0.002 0.002 -0.005 0.000 -0.007 -0.001 -0.004 0.095 0.012 -0.014 -0.038 -0.035 0.003
0.011 -0.067 0.041 0.109 -0.026 -0.034 -0.356 0.101 0.305 -0.125 -0.084 -0.014 3.931 0.326 -0.154 -1.289
0.109 0.009 0.087 0.092 0.077 0.315 0.049 0.087 0.185 0.232 0.085 -0.038 0.326 3.374 0.145 -0.092
-0.086 0.109 0.077 0.089 -0.049 -0.225 0.304 0.261 0.100 -0.196 0.004 -0.035 -0.154 0.145 3.997 0.092
-0.004 0.042 -0.024 -0.066 0.018 0.014 0.121 -0.024 -0.090 0.049 0.043 0.003 -1.289 -0.092 0.092 0.445
-0.066 -0.007 -0.052 -0.054 -0.047 -0.094 -0.018 -0.029 -0.053 -0.075 0.003 0.012 -0.091 -0.976 -0.036 0.025
0.052 -0.065 -0.047 -0.052 0.030 0.075 -0.091 -0.077 -0.022 0.066 0.030 0.012 0.092 -0.035 -1.242 -0.041
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.14920 12.14920 12.14920
Ewald 2498.73309 2421.20365 1752.89354 705.81879 -383.83440 -91.72312
Hartree 3725.02200 3813.99288 3191.23551 629.63399 -393.39322 -156.02038
E(xc) -383.59247 -384.24266 -384.38168 0.21076 0.13206 0.20007
Local -7269.18759 -7304.07195 -6008.33495 -1332.47407 784.72015 258.73429
n-local -108.90780 -113.03728 -115.00792 0.36053 2.51696 2.72446
augment 191.41405 193.05037 192.00960 -0.39515 -0.75834 -1.29158
Kinetic 1329.66682 1356.36774 1355.18843 -2.75579 -9.49691 -13.03397
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.7026942 -4.5880499 -4.2482494 0.3990538 -0.1136897 -0.4102327
in kB -2.2324592 -2.1780354 -2.0167256 0.1894385 -0.0539707 -0.1947454
external PRESSURE = -2.1424068 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.141E+02 -.389E+02 -.855E+02 0.157E+02 0.383E+02 0.896E+02 -.161E+01 0.552E+00 -.409E+01 -.803E-02 -.568E-02 0.242E-02
-.687E+02 -.353E+02 0.498E+02 0.775E+02 0.153E+02 -.482E+02 -.882E+01 0.200E+02 -.168E+01 0.889E-03 0.172E-02 -.621E-03
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-.151E+03 -.162E+03 -.106E+02 0.152E+03 0.164E+03 0.109E+02 -.175E+01 -.205E+01 -.258E+00 0.185E-02 0.262E-02 -.795E-03
0.362E+02 -.696E+02 0.210E+03 -.370E+02 0.702E+02 -.213E+03 0.845E+00 -.567E+00 0.255E+01 0.957E-03 0.760E-03 -.438E-02
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0.476E+02 0.166E+03 0.228E+03 -.487E+02 -.167E+03 -.231E+03 0.109E+01 0.138E+01 0.283E+01 -.137E-02 0.709E-03 0.173E-02
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0.169E+02 -.709E+02 0.454E+02 -.177E+02 0.759E+02 -.467E+02 0.860E+00 -.499E+01 0.132E+01 0.165E-03 0.118E-03 -.461E-03
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0.268E+02 -.774E+02 -.606E+02 -.297E+02 0.818E+02 0.623E+02 0.286E+01 -.434E+01 -.173E+01 -.113E-03 -.165E-03 0.430E-04
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0.303E+02 0.437E+02 -.789E+02 -.308E+02 -.443E+02 0.841E+02 0.532E+00 0.608E+00 -.520E+01 -.620E-04 0.451E-03 -.175E-03
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-.461E+02 0.855E+02 0.221E+01 0.470E+02 -.908E+02 -.205E+01 -.927E+00 0.529E+01 -.188E+00 -.223E-03 0.143E-04 -.718E-04
-.725E+02 -.164E+01 0.597E+02 0.753E+02 0.362E+01 -.638E+02 -.285E+01 -.198E+01 0.407E+01 -.178E-03 -.381E-03 0.111E-03
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0.702E+02 0.226E+02 0.517E+02 -.757E+02 -.215E+02 -.520E+02 0.547E+01 -.108E+01 0.254E+00 -.186E-04 0.880E-04 0.238E-03
-.147E+00 0.910E+02 0.306E+02 0.635E+00 -.963E+02 -.305E+02 -.498E+00 0.534E+01 -.113E+00 -.106E-03 0.487E-04 0.172E-03
0.163E+03 -.341E+03 0.129E+03 -.142E+03 0.367E+03 -.114E+03 -.204E+02 -.260E+02 -.156E+02 -.825E-02 -.139E-02 -.179E-02
-----------------------------------------------------------------------------------------------
0.216E+02 0.504E+01 0.132E+02 0.227E-12 0.114E-12 -.995E-13 -.215E+02 -.503E+01 -.132E+02 -.243E-01 -.175E-02 -.484E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.66937 7.80350 7.95215 -0.008594 -0.015137 -0.001485
9.26784 10.79437 5.70791 0.034808 -0.001315 -0.033972
5.78106 7.04726 8.23322 -0.017009 0.006540 -0.001444
8.56804 6.31415 6.88975 -0.015650 -0.011998 0.023559
10.26370 11.77087 6.09561 0.004695 0.012780 -0.002887
8.71894 10.95799 4.37542 0.036069 0.009523 -0.006709
8.86808 8.46042 9.67263 -0.012566 0.010960 0.020853
10.29935 8.91924 9.38618 -0.031275 -0.001404 0.000787
8.79475 7.35494 10.72980 -0.001657 0.002366 0.015682
5.54788 5.67450 8.63829 0.000285 -0.007761 0.002473
4.72333 7.94760 8.66058 -0.010309 -0.005753 0.003098
9.98937 6.04985 6.99566 -0.001331 -0.004894 -0.008603
7.96260 5.72254 5.71361 -0.008059 0.002489 -0.005884
10.36830 11.77758 7.19139 0.034692 -0.007466 -0.018762
11.25179 11.51845 5.67134 0.001813 0.040931 -0.035608
10.02222 12.80926 5.77273 -0.021404 -0.005776 0.020759
8.53993 12.02254 4.10111 -0.001540 -0.014025 0.012541
7.75399 10.43268 4.31829 0.044237 -0.035713 -0.030520
9.38129 10.52517 3.60529 0.042113 0.042035 -0.011878
6.35308 9.26445 6.36015 0.044383 0.017726 0.056148
8.50574 10.68869 6.38213 0.023277 0.018083 -0.013653
10.94914 8.09240 9.06336 -0.024721 0.002633 0.003480
10.35328 9.69986 8.61415 -0.030932 0.000213 -0.006893
10.74551 9.32858 10.31027 -0.012728 0.016997 -0.005112
9.25147 7.69183 11.67609 0.018622 0.006760 0.015473
9.33331 6.44803 10.41173 0.006987 0.011760 0.006012
7.75563 7.06355 10.94725 0.013159 -0.010079 0.040026
8.28599 9.33040 10.01977 -0.025045 -0.006141 -0.002647
6.36844 5.02238 8.30426 0.017282 0.010829 -0.001169
5.43767 5.55366 9.73888 0.012710 -0.000724 -0.001496
4.61125 5.29558 8.18218 0.010444 -0.014942 0.000023
3.76058 7.66326 8.19147 -0.013659 -0.007297 0.008509
4.95019 8.98026 8.35673 -0.018219 -0.011179 0.017210
4.55989 7.94236 9.76043 -0.003564 -0.017724 0.014182
10.40072 6.47634 7.92099 0.002851 -0.016922 -0.014202
10.17584 4.95780 7.03008 0.008497 -0.014380 -0.024039
10.57795 6.45898 6.14777 -0.019969 0.002616 -0.012253
8.42598 6.07442 4.76788 -0.011121 0.018586 0.004376
6.88659 5.94780 5.67212 -0.011285 0.003057 0.006387
8.07202 4.61938 5.73907 -0.010264 -0.004665 -0.026446
7.05699 9.49060 6.99692 -0.046018 -0.021590 -0.005915
-----------------------------------------------------------------------------------
total drift: 0.010744 0.005549 0.003871
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -214.7669928761 eV
energy without entropy= -214.7924332602 energy(sigma->0) = -214.77547300
d Force = 0.3010930E-02[ 0.269E-02, 0.333E-02] d Energy = 0.3049471E-02-0.385E-04
d Force =-0.8153586E+00[-0.808E+00,-0.823E+00] d Ewald =-0.8153641E+00 0.559E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.203E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 16.8887
eigenvalue spectrum of G is 73.5013 73.5013 35.9593 35.9593 11.1716 11.1716 2.1273 2.1273 0.7902 1.4069
1.4069 1.1469 1.1469 0.9567 0.9567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.5882345E-02 (-0.2956985E+00)
number of electron 97.9999976 magnetization
augmentation part 10.2580475 magnetization
free energy = -0.214772870000E+03 energy without entropy= -0.214798441170E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 2) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.4661600E-02 (-0.6011058E-02)
number of electron 97.9999976 magnetization
augmentation part 10.2584673 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5255
0.5255
free energy = -0.214777531600E+03 energy without entropy= -0.214803854189E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 3) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1855113E-02 (-0.1805219E-02)
number of electron 97.9999976 magnetization
augmentation part 10.2575709 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8697
1.4381 0.3014
free energy = -0.214775676487E+03 energy without entropy= -0.214801228747E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 4) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.1535923E-03 (-0.6272042E-03)
number of electron 97.9999976 magnetization
augmentation part 10.2576585 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1955
2.2542 1.0447 0.2878
free energy = -0.214775522895E+03 energy without entropy= -0.214800946798E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 5) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1519476E-03 (-0.7489964E-04)
number of electron 97.9999976 magnetization
augmentation part 10.2575337 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2081
2.3066 0.2870 1.1195 1.1195
free energy = -0.214775674842E+03 energy without entropy= -0.214801027702E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 6) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.8723969E-05 (-0.1153225E-04)
number of electron 97.9999976 magnetization
augmentation part 10.2576795 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2517
2.3930 0.2868 1.5780 1.1583 0.8425
free energy = -0.214775683566E+03 energy without entropy= -0.214801018249E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 7) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.4007007E-05 (-0.1433637E-05)
number of electron 97.9999976 magnetization
augmentation part 10.2576795 magnetization
free energy = -0.214775687573E+03 energy without entropy= -0.214801017927E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.5355 2 -71.9841 3 -72.2006 4 -72.3784 5 -58.1414
6 -58.0793 7 -58.6145 8 -58.1211 9 -58.2015 10 -58.3246
11 -58.3063 12 -58.4741 13 -58.4057 14 -41.1323 15 -40.8334
16 -40.7484 17 -40.7185 18 -41.0257 19 -40.7932 20 -43.6235
21 -41.8329 22 -41.4067 23 -41.3436 24 -41.3371 25 -41.3998
26 -41.4434 27 -41.4794 28 -41.5777 29 -41.1857 30 -40.9064
31 -40.9773 32 -40.9761 33 -41.1745 34 -40.9023 35 -41.4726
36 -41.1034 37 -40.9809 38 -40.9639 39 -41.2858 40 -41.0416
41 -79.2451
E-fermi : -3.9079 XC(G=0): -1.3381 alpha+bet : -0.6947
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3678 2.00000
2 -25.1595 2.00000
3 -25.0492 2.00000
4 -24.9629 2.00000
5 -24.9346 2.00000
6 -22.8948 2.00000
7 -21.4550 2.00000
8 -21.4100 2.00000
9 -21.1453 2.00000
10 -19.1190 2.00000
11 -16.8051 2.00000
12 -16.6492 2.00000
13 -16.6400 2.00000
14 -16.5129 2.00000
15 -14.5863 2.00000
16 -14.4732 2.00000
17 -14.0860 2.00000
18 -13.8768 2.00000
19 -12.0525 2.00000
20 -11.2381 2.00000
21 -10.9312 2.00000
22 -10.6985 2.00000
23 -10.5176 2.00000
24 -10.3866 2.00000
25 -10.2225 2.00000
26 -10.1761 2.00000
27 -10.1056 2.00000
28 -10.0282 2.00000
29 -9.9331 2.00000
30 -9.9041 2.00000
31 -9.5985 2.00000
32 -9.0718 2.00000
33 -8.7695 2.00000
34 -8.7034 2.00000
35 -8.6294 2.00000
36 -8.5696 2.00000
37 -8.3352 2.00000
38 -8.1555 2.00000
39 -8.1203 2.00000
40 -7.9841 2.00000
41 -7.9398 2.00000
42 -7.8614 2.00000
43 -7.1906 2.00000
44 -6.8399 2.00000
45 -6.3627 2.00000
46 -6.0402 2.00000
47 -4.3669 2.00550
48 -4.0878 2.02264
49 -4.0647 1.97186
50 -1.0246 -0.00000
51 -0.3361 -0.00000
52 -0.1058 -0.00000
53 0.1057 -0.00000
54 0.1940 -0.00000
55 0.3226 -0.00000
56 0.4115 -0.00000
57 0.6127 -0.00000
58 0.6936 -0.00000
59 0.7395 -0.00000
60 0.7966 -0.00000
61 0.8349 -0.00000
62 0.9060 -0.00000
63 1.0347 -0.00000
64 1.0793 -0.00000
65 1.1227 -0.00000
66 1.1577 -0.00000
67 1.2426 -0.00000
68 1.2923 -0.00000
69 1.3402 -0.00000
70 1.4184 0.00000
71 1.4782 0.00000
72 1.5813 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-24.668 0.013 0.001 0.027 0.016 7.371 -0.006 -0.001
0.013 -24.704 0.016 -0.001 -0.020 -0.006 7.388 -0.007
0.001 0.016 -24.708 0.008 -0.012 -0.001 -0.007 7.390
0.027 -0.001 0.008 -24.675 0.012 -0.013 0.001 -0.004
0.016 -0.020 -0.012 0.012 -24.668 -0.007 0.010 0.006
7.371 -0.006 -0.001 -0.013 -0.007 2.503 0.003 -0.000
-0.006 7.388 -0.007 0.001 0.010 0.003 2.496 0.003
-0.001 -0.007 7.390 -0.004 0.006 -0.000 0.003 2.497
-0.013 0.001 -0.004 7.375 -0.006 0.006 0.000 0.002
-0.007 0.010 0.006 -0.006 7.371 0.001 -0.005 -0.003
0.000 0.003 -0.000 0.001 0.002 0.001 -0.002 0.004
-0.000 -0.007 0.002 -0.004 -0.004 -0.001 0.004 -0.007
-0.001 -0.006 -0.001 0.000 -0.002 0.000 0.004 0.000
0.000 0.002 -0.006 -0.001 0.000 -0.002 -0.003 0.001
0.002 0.000 0.001 -0.005 -0.001 -0.001 -0.002 -0.002
-0.001 -0.010 -0.001 0.001 -0.004 0.001 0.006 0.000
0.001 0.004 -0.009 -0.000 0.001 -0.004 -0.005 0.001
0.002 0.001 0.002 -0.008 -0.002 -0.001 -0.004 -0.004
total augmentation occupancy for first ion, spin component: 1
2.003 -0.000 -0.000 0.000 0.000 0.018 -0.001 -0.001 0.003 0.008 0.001 -0.001 0.011 0.109 -0.086 -0.005
-0.000 2.004 0.000 -0.000 -0.000 -0.001 0.019 0.003 -0.002 -0.000 0.005 0.005 -0.067 0.009 0.109 0.042
-0.000 0.000 2.003 0.001 -0.001 -0.001 0.002 0.013 0.004 -0.002 0.001 -0.003 0.041 0.088 0.077 -0.024
0.000 -0.000 0.001 2.004 0.000 0.003 -0.002 0.004 0.017 -0.000 0.001 0.002 0.109 0.092 0.089 -0.066
0.000 -0.000 -0.001 0.000 2.003 0.008 -0.000 -0.002 -0.000 0.016 0.004 0.002 -0.026 0.077 -0.048 0.018
0.018 -0.001 -0.001 0.003 0.008 0.109 -0.007 0.005 0.014 0.069 -0.001 -0.005 -0.034 0.315 -0.226 0.014
-0.001 0.019 0.002 -0.002 -0.000 -0.007 0.100 0.010 -0.012 0.014 0.043 0.000 -0.356 0.050 0.304 0.121
-0.001 0.003 0.013 0.004 -0.002 0.005 0.010 0.055 0.015 0.005 -0.011 -0.008 0.101 0.089 0.261 -0.024
0.003 -0.002 0.004 0.017 -0.000 0.014 -0.012 0.015 0.100 -0.003 0.025 -0.001 0.305 0.185 0.100 -0.090
0.008 -0.000 -0.002 -0.000 0.016 0.069 0.014 0.005 -0.003 0.099 0.023 -0.004 -0.125 0.232 -0.197 0.049
0.001 0.005 0.001 0.001 0.004 -0.001 0.043 -0.011 0.025 0.023 1.713 0.095 -0.085 0.085 0.005 0.043
-0.001 0.005 -0.003 0.002 0.002 -0.005 0.000 -0.008 -0.001 -0.004 0.095 0.012 -0.014 -0.038 -0.035 0.004
0.011 -0.067 0.041 0.109 -0.026 -0.034 -0.356 0.101 0.305 -0.125 -0.085 -0.014 3.938 0.326 -0.157 -1.292
0.109 0.009 0.088 0.092 0.077 0.315 0.050 0.089 0.185 0.232 0.085 -0.038 0.326 3.376 0.145 -0.092
-0.086 0.109 0.077 0.089 -0.048 -0.226 0.304 0.261 0.100 -0.197 0.005 -0.035 -0.157 0.145 3.995 0.093
-0.005 0.042 -0.024 -0.066 0.018 0.014 0.121 -0.024 -0.090 0.049 0.043 0.004 -1.292 -0.092 0.093 0.447
-0.066 -0.007 -0.052 -0.054 -0.047 -0.094 -0.018 -0.029 -0.052 -0.075 0.003 0.012 -0.091 -0.977 -0.035 0.026
0.052 -0.065 -0.047 -0.052 0.030 0.075 -0.091 -0.077 -0.022 0.066 0.029 0.012 0.093 -0.035 -1.241 -0.042
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.14920 12.14920 12.14920
Ewald 2495.84087 2417.89547 1755.15439 706.57894 -382.08120 -95.31414
Hartree 3722.26893 3810.50103 3193.46993 631.13983 -391.87067 -159.08594
E(xc) -383.59970 -384.24813 -384.38893 0.20419 0.13200 0.20023
Local -7263.39981 -7297.29670 -6012.95591 -1334.86037 781.39193 265.33115
n-local -108.91751 -112.98542 -114.95114 0.34012 2.50617 2.70752
augment 191.40345 193.04677 192.00795 -0.38844 -0.75744 -1.28681
Kinetic 1329.62258 1356.39940 1355.29544 -2.59198 -9.38360 -12.92048
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.6319851 -4.5383803 -4.2190691 0.4223043 -0.0628197 -0.3684536
in kB -2.1988923 -2.1544563 -2.0028731 0.2004760 -0.0298217 -0.1749120
external PRESSURE = -2.1187406 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.137E+02 -.397E+02 -.851E+02 0.153E+02 0.391E+02 0.892E+02 -.163E+01 0.556E+00 -.411E+01 0.677E-02 0.923E-02 -.430E-02
-.698E+02 -.328E+02 0.497E+02 0.789E+02 0.125E+02 -.481E+02 -.910E+01 0.203E+02 -.163E+01 0.269E-02 -.368E-02 -.131E-02
0.225E+03 0.833E+02 0.325E+01 -.219E+03 -.812E+02 -.177E+02 -.575E+01 -.214E+01 0.144E+02 -.149E-02 0.427E-03 0.125E-02
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-.150E+03 -.162E+03 -.111E+02 0.152E+03 0.164E+03 0.113E+02 -.170E+01 -.205E+01 -.276E+00 -.376E-02 -.139E-02 -.255E-02
0.363E+02 -.694E+02 0.210E+03 -.371E+02 0.700E+02 -.213E+03 0.850E+00 -.576E+00 0.252E+01 0.280E-02 0.667E-03 0.337E-02
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0.476E+02 0.165E+03 0.228E+03 -.487E+02 -.167E+03 -.231E+03 0.108E+01 0.136E+01 0.285E+01 -.129E-02 -.396E-03 -.356E-02
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0.173E+02 -.710E+02 0.450E+02 -.182E+02 0.760E+02 -.462E+02 0.892E+00 -.500E+01 0.127E+01 0.281E-03 -.171E-03 0.436E-03
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0.270E+02 -.774E+02 -.605E+02 -.299E+02 0.818E+02 0.623E+02 0.288E+01 -.435E+01 -.173E+01 -.201E-03 0.661E-03 0.110E-03
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0.303E+02 0.437E+02 -.789E+02 -.308E+02 -.443E+02 0.841E+02 0.532E+00 0.603E+00 -.521E+01 -.239E-03 -.377E-03 0.373E-03
0.763E+02 0.562E+02 0.184E+02 -.809E+02 -.581E+02 -.206E+02 0.452E+01 0.186E+01 0.222E+01 -.449E-03 -.454E-03 -.265E-04
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-.463E+02 0.854E+02 0.239E+01 0.472E+02 -.907E+02 -.224E+01 -.942E+00 0.528E+01 -.178E+00 0.322E-03 -.329E-03 -.255E-03
-.723E+02 -.179E+01 0.599E+02 0.751E+02 0.379E+01 -.640E+02 -.283E+01 -.200E+01 0.408E+01 0.120E-03 -.140E-03 -.172E-03
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0.702E+02 0.224E+02 0.518E+02 -.757E+02 -.214E+02 -.520E+02 0.547E+01 -.108E+01 0.249E+00 0.139E-03 -.616E-04 -.668E-03
-.701E-01 0.909E+02 0.309E+02 0.553E+00 -.962E+02 -.309E+02 -.492E+00 0.533E+01 -.873E-01 0.542E-04 -.344E-03 -.452E-03
0.162E+03 -.342E+03 0.130E+03 -.141E+03 0.368E+03 -.114E+03 -.206E+02 -.260E+02 -.155E+02 0.215E-02 0.374E-02 -.183E-02
-----------------------------------------------------------------------------------------------
0.219E+02 0.466E+01 0.133E+02 0.369E-12 0.114E-12 0.853E-13 -.218E+02 -.467E+01 -.133E+02 0.726E-02 0.102E-01 -.706E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.66677 7.80200 7.95297 -0.014970 -0.008366 0.011579
9.28057 10.78941 5.70273 0.004232 -0.009788 0.006392
5.77872 7.04515 8.23476 -0.005001 -0.004720 -0.004038
8.56423 6.31017 6.89397 -0.010093 -0.027750 -0.002020
10.26847 11.77418 6.09129 0.022933 0.009799 -0.029696
8.72928 10.95881 4.37174 0.032483 0.011575 -0.014801
8.86320 8.45813 9.67510 -0.012443 -0.013066 0.012038
10.29244 8.91894 9.38517 -0.015946 0.021926 -0.001673
8.79557 7.35480 10.73496 0.007045 0.004994 0.018009
5.54864 5.67157 8.63972 -0.008581 0.011685 -0.003222
4.72011 7.94290 8.66396 -0.022248 -0.021908 0.009001
9.98677 6.04968 6.99396 0.004707 -0.010820 0.004708
7.95917 5.72462 5.71404 -0.011924 -0.003783 0.003418
10.37847 11.77844 7.18598 0.033238 -0.011242 -0.002302
11.25680 11.53307 5.66070 -0.004000 0.041273 -0.028908
10.01457 12.81037 5.77214 -0.018177 0.008722 0.023475
8.54333 12.02428 4.10688 -0.008749 -0.006587 0.004047
7.76815 10.42735 4.31148 0.038965 -0.039130 -0.033581
9.39429 10.53762 3.59807 0.046641 0.034506 -0.014663
6.34910 9.26733 6.36511 0.011052 0.003136 0.024428
8.51589 10.68907 6.37588 0.038681 0.008280 -0.022570
10.94333 8.09301 9.06250 -0.024238 0.000809 0.004079
10.34325 9.69857 8.61136 -0.029110 -0.007711 0.002314
10.73952 9.33093 10.30796 -0.013326 0.014762 -0.012699
9.25669 7.69595 11.67789 0.012715 0.003914 0.011901
9.33506 6.44796 10.41788 0.003322 0.015521 0.003013
7.75844 7.06190 10.95887 0.007949 -0.008734 0.036264
8.27904 9.32663 10.02036 -0.029555 0.010917 0.010254
6.37049 5.02122 8.30631 0.022426 0.007820 -0.004697
5.43857 5.55178 9.74019 0.010284 -0.005254 0.004736
4.61277 5.29141 8.18337 0.007895 -0.020199 0.001783
3.75752 7.65752 8.19474 -0.010957 -0.003554 0.010491
4.94454 8.97640 8.36290 -0.013153 0.001555 0.011932
4.55715 7.93404 9.76394 -0.004384 -0.013717 0.012844
10.40062 6.47609 7.91840 0.000436 -0.019449 -0.017081
10.17649 4.95778 7.02635 0.004447 -0.003093 -0.025314
10.57082 6.46153 6.14437 -0.019925 0.003656 -0.012407
8.42347 6.08109 4.77064 -0.010916 0.018536 0.002905
6.88338 5.95119 5.67350 -0.012195 0.000814 0.004287
8.06745 4.62093 5.73415 -0.008977 0.006968 -0.025508
7.05597 9.48972 6.99834 -0.000584 -0.002297 0.021282
-----------------------------------------------------------------------------------
total drift: 0.019456 0.003901 -0.007218
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -214.7756875733 eV
energy without entropy= -214.8010179271 energy(sigma->0) = -214.78413102
d Force = 0.8682366E-02[ 0.820E-02, 0.916E-02] d Energy = 0.8694697E-02-0.123E-04
d Force = 0.3939583E+01[ 0.399E+01, 0.389E+01] d Ewald = 0.3939573E+01 0.100E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.165E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 16.9380
eigenvalue spectrum of G is 72.3593 72.3593 36.2346 36.2346 13.0115 13.0115 2.0125 2.0125 1.2797 1.2797
1.1330 1.1330 0.9764 0.7186 0.3138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.5208380E-02 (-0.2719858E+00)
number of electron 97.9999973 magnetization
augmentation part 10.2573957 magnetization
free energy = -0.214780891946E+03 energy without entropy= -0.214806504272E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 2) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.4282375E-02 (-0.5652139E-02)
number of electron 97.9999973 magnetization
augmentation part 10.2578040 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5028
0.5028
free energy = -0.214785174321E+03 energy without entropy= -0.214811417781E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 3) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1798787E-02 (-0.1886994E-02)
number of electron 97.9999973 magnetization
augmentation part 10.2568770 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8750
1.4601 0.2900
free energy = -0.214783375534E+03 energy without entropy= -0.214809032095E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 4) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.1118689E-03 (-0.6024857E-03)
number of electron 97.9999973 magnetization
augmentation part 10.2570496 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1909
2.2439 1.0501 0.2786
free energy = -0.214783263665E+03 energy without entropy= -0.214808719058E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 5) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1420678E-03 (-0.6508493E-04)
number of electron 97.9999973 magnetization
augmentation part 10.2569803 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2023
2.3122 0.2782 1.1094 1.1094
free energy = -0.214783405733E+03 energy without entropy= -0.214808833422E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 6) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.9346726E-05 (-0.7776021E-05)
number of electron 97.9999973 magnetization
augmentation part 10.2569803 magnetization
free energy = -0.214783415080E+03 energy without entropy= -0.214808814430E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.5374 2 -71.9792 3 -72.2105 4 -72.3812 5 -58.1333
6 -58.0729 7 -58.6139 8 -58.1205 9 -58.2006 10 -58.3292
11 -58.3158 12 -58.4744 13 -58.4066 14 -41.1238 15 -40.8349
16 -40.7428 17 -40.7160 18 -41.0167 19 -40.7885 20 -43.6306
21 -41.8430 22 -41.4057 23 -41.3463 24 -41.3382 25 -41.3998
26 -41.4454 27 -41.4741 28 -41.5736 29 -41.1819 30 -40.9089
31 -40.9845 32 -40.9875 33 -41.1808 34 -40.9115 35 -41.4770
36 -41.1084 37 -40.9794 38 -40.9619 39 -41.2884 40 -41.0465
41 -79.2471
E-fermi : -3.9164 XC(G=0): -1.3382 alpha+bet : -0.6947
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3704 2.00000
2 -25.1622 2.00000
3 -25.0509 2.00000
4 -24.9648 2.00000
5 -24.9370 2.00000
6 -22.8971 2.00000
7 -21.4554 2.00000
8 -21.4139 2.00000
9 -21.1537 2.00000
10 -19.1195 2.00000
11 -16.8069 2.00000
12 -16.6527 2.00000
13 -16.6393 2.00000
14 -16.4997 2.00000
15 -14.5898 2.00000
16 -14.4729 2.00000
17 -14.0906 2.00000
18 -13.8768 2.00000
19 -12.0553 2.00000
20 -11.2284 2.00000
21 -10.9318 2.00000
22 -10.7037 2.00000
23 -10.5200 2.00000
24 -10.3882 2.00000
25 -10.2260 2.00000
26 -10.1784 2.00000
27 -10.1106 2.00000
28 -10.0331 2.00000
29 -9.9260 2.00000
30 -9.8988 2.00000
31 -9.5970 2.00000
32 -9.0717 2.00000
33 -8.7690 2.00000
34 -8.7040 2.00000
35 -8.6365 2.00000
36 -8.5624 2.00000
37 -8.3369 2.00000
38 -8.1549 2.00000
39 -8.1183 2.00000
40 -7.9820 2.00000
41 -7.9327 2.00000
42 -7.8534 2.00000
43 -7.1945 2.00000
44 -6.8436 2.00000
45 -6.3680 2.00000
46 -6.0414 2.00000
47 -4.3719 2.00590
48 -4.0950 2.02033
49 -4.0740 1.97377
50 -1.0262 -0.00000
51 -0.3359 -0.00000
52 -0.1046 -0.00000
53 0.1053 -0.00000
54 0.1943 -0.00000
55 0.3223 -0.00000
56 0.4127 -0.00000
57 0.6137 -0.00000
58 0.6933 -0.00000
59 0.7404 -0.00000
60 0.7956 -0.00000
61 0.8340 -0.00000
62 0.9063 -0.00000
63 1.0350 -0.00000
64 1.0782 -0.00000
65 1.1229 -0.00000
66 1.1577 -0.00000
67 1.2418 -0.00000
68 1.2907 -0.00000
69 1.3410 -0.00000
70 1.4174 0.00000
71 1.4779 0.00000
72 1.5804 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-24.670 0.013 0.001 0.027 0.016 7.372 -0.006 -0.001
0.013 -24.705 0.015 -0.002 -0.020 -0.006 7.389 -0.007
0.001 0.015 -24.709 0.008 -0.012 -0.001 -0.007 7.391
0.027 -0.002 0.008 -24.676 0.013 -0.012 0.001 -0.004
0.016 -0.020 -0.012 0.013 -24.670 -0.007 0.010 0.006
7.372 -0.006 -0.001 -0.012 -0.007 2.502 0.003 -0.000
-0.006 7.389 -0.007 0.001 0.010 0.003 2.495 0.003
-0.001 -0.007 7.391 -0.004 0.006 -0.000 0.003 2.497
-0.012 0.001 -0.004 7.376 -0.006 0.006 0.000 0.002
-0.007 0.010 0.006 -0.006 7.372 0.001 -0.005 -0.003
0.000 0.003 -0.000 0.001 0.002 0.001 -0.002 0.004
-0.000 -0.007 0.002 -0.004 -0.004 -0.001 0.004 -0.007
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0.002 0.001 0.002 -0.008 -0.002 -0.000 -0.004 -0.004
total augmentation occupancy for first ion, spin component: 1
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-0.000 2.004 0.000 -0.000 -0.000 -0.001 0.019 0.003 -0.002 -0.000 0.005 0.004 -0.068 0.009 0.109 0.043
-0.000 0.000 2.003 0.001 -0.001 -0.001 0.002 0.013 0.004 -0.002 0.001 -0.003 0.041 0.088 0.077 -0.024
0.000 -0.000 0.001 2.004 0.000 0.003 -0.002 0.004 0.017 -0.000 0.001 0.002 0.109 0.093 0.089 -0.065
0.000 -0.000 -0.001 0.000 2.003 0.008 -0.000 -0.002 -0.000 0.016 0.004 0.002 -0.027 0.077 -0.048 0.018
0.018 -0.001 -0.001 0.003 0.008 0.109 -0.007 0.005 0.014 0.069 -0.001 -0.005 -0.034 0.315 -0.227 0.014
-0.001 0.019 0.002 -0.002 -0.000 -0.007 0.100 0.010 -0.012 0.014 0.042 0.000 -0.357 0.051 0.303 0.121
-0.001 0.003 0.013 0.004 -0.002 0.005 0.010 0.055 0.015 0.006 -0.010 -0.008 0.102 0.089 0.262 -0.025
0.003 -0.002 0.004 0.017 -0.000 0.014 -0.012 0.015 0.100 -0.003 0.025 -0.001 0.304 0.185 0.100 -0.090
0.008 -0.000 -0.002 -0.000 0.016 0.069 0.014 0.006 -0.003 0.099 0.023 -0.004 -0.125 0.233 -0.197 0.049
0.001 0.005 0.001 0.001 0.004 -0.001 0.042 -0.010 0.025 0.023 1.713 0.095 -0.085 0.086 0.005 0.043
-0.001 0.004 -0.003 0.002 0.002 -0.005 0.000 -0.008 -0.001 -0.004 0.095 0.012 -0.014 -0.038 -0.035 0.003
0.012 -0.068 0.041 0.109 -0.027 -0.034 -0.357 0.102 0.304 -0.125 -0.085 -0.014 3.941 0.322 -0.156 -1.294
0.109 0.009 0.088 0.093 0.077 0.315 0.051 0.089 0.185 0.233 0.086 -0.038 0.322 3.377 0.145 -0.090
-0.087 0.109 0.077 0.089 -0.048 -0.227 0.303 0.262 0.100 -0.197 0.005 -0.035 -0.156 0.145 3.994 0.092
-0.005 0.043 -0.024 -0.065 0.018 0.014 0.121 -0.025 -0.090 0.049 0.043 0.003 -1.294 -0.090 0.092 0.447
-0.066 -0.007 -0.052 -0.055 -0.047 -0.094 -0.019 -0.029 -0.052 -0.076 0.002 0.012 -0.090 -0.977 -0.036 0.025
0.052 -0.065 -0.047 -0.052 0.030 0.076 -0.091 -0.077 -0.022 0.066 0.030 0.012 0.092 -0.035 -1.241 -0.041
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.14920 12.14920 12.14920
Ewald 2492.88329 2414.25026 1757.30039 708.74712 -381.07498 -98.69054
Hartree 3719.42494 3806.69845 3195.61511 633.44487 -390.66580 -162.06583
E(xc) -383.60108 -384.24722 -384.39016 0.20023 0.13032 0.20051
Local -7257.46146 -7289.84862 -6017.38914 -1339.38110 779.07364 271.65563
n-local -108.92148 -112.94543 -114.90084 0.33732 2.48091 2.69143
augment 191.38919 193.04761 192.01349 -0.38721 -0.74985 -1.28411
Kinetic 1329.51734 1356.39625 1355.38404 -2.53533 -9.21901 -12.82496
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.6200561 -4.4995005 -4.2178978 0.4258883 -0.0247770 -0.3178783
in kB -2.1932294 -2.1359993 -2.0023171 0.2021774 -0.0117621 -0.1509029
external PRESSURE = -2.1105153 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.131E+02 -.403E+02 -.850E+02 0.148E+02 0.398E+02 0.891E+02 -.167E+01 0.551E+00 -.410E+01 0.186E-01 0.194E-01 -.445E-02
-.709E+02 -.306E+02 0.496E+02 0.803E+02 0.101E+02 -.480E+02 -.934E+01 0.205E+02 -.159E+01 0.244E-01 -.642E-02 -.125E-01
0.225E+03 0.829E+02 0.340E+01 -.219E+03 -.808E+02 -.178E+02 -.577E+01 -.218E+01 0.144E+02 -.478E-02 -.339E-02 0.612E-02
-.834E+02 0.189E+03 0.930E+02 0.762E+02 -.189E+03 -.820E+02 0.711E+01 -.455E-01 -.110E+02 -.159E-02 -.328E-02 0.302E-03
-.150E+03 -.162E+03 -.113E+02 0.151E+03 0.165E+03 0.116E+02 -.168E+01 -.205E+01 -.260E+00 -.232E-02 -.306E-02 -.119E-01
0.364E+02 -.693E+02 0.210E+03 -.372E+02 0.699E+02 -.212E+03 0.843E+00 -.601E+00 0.250E+01 0.151E-01 0.350E-02 0.229E-02
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-.205E+03 -.932E+02 -.800E+02 0.205E+03 0.934E+02 0.798E+02 -.239E+00 -.206E+00 0.208E+00 -.350E-02 0.269E-02 -.156E-02
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0.138E+03 0.237E+03 -.763E+02 -.139E+03 -.240E+03 0.772E+02 0.633E+00 0.289E+01 -.923E+00 -.302E-02 -.640E-02 0.363E-02
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0.478E+02 0.165E+03 0.229E+03 -.488E+02 -.166E+03 -.231E+03 0.109E+01 0.135E+01 0.285E+01 -.402E-02 0.122E-03 -.456E-02
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0.177E+02 -.711E+02 0.446E+02 -.187E+02 0.761E+02 -.458E+02 0.924E+00 -.501E+01 0.123E+01 0.199E-02 -.699E-03 0.465E-03
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0.272E+02 -.774E+02 -.605E+02 -.301E+02 0.817E+02 0.622E+02 0.288E+01 -.434E+01 -.172E+01 0.359E-03 0.259E-03 0.101E-03
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0.302E+02 0.437E+02 -.789E+02 -.307E+02 -.444E+02 0.841E+02 0.527E+00 0.603E+00 -.520E+01 -.665E-03 -.608E-03 0.716E-03
0.763E+02 0.563E+02 0.184E+02 -.808E+02 -.582E+02 -.206E+02 0.451E+01 0.188E+01 0.222E+01 -.108E-02 -.747E-03 0.252E-03
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0.453E+02 -.766E+02 -.473E+00 -.442E+02 0.819E+02 -.102E+01 -.109E+01 -.528E+01 0.151E+01 -.737E-03 0.258E-02 -.187E-03
0.496E+02 -.129E+02 -.799E+02 -.504E+02 0.129E+02 0.851E+02 0.797E+00 0.276E-01 -.522E+01 -.143E-02 0.333E-03 0.107E-02
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-.464E+02 0.854E+02 0.257E+01 0.474E+02 -.907E+02 -.242E+01 -.957E+00 0.529E+01 -.167E+00 0.736E-03 -.801E-03 -.212E-03
-.721E+02 -.195E+01 0.600E+02 0.749E+02 0.396E+01 -.641E+02 -.281E+01 -.201E+01 0.409E+01 0.820E-03 0.829E-04 -.358E-03
-.212E+02 0.568E+01 0.912E+02 0.234E+02 -.393E+01 -.957E+02 -.222E+01 -.173E+01 0.453E+01 -.360E-03 -.124E-05 -.756E-03
0.702E+02 0.223E+02 0.518E+02 -.757E+02 -.212E+02 -.520E+02 0.547E+01 -.109E+01 0.247E+00 0.343E-03 -.130E-03 -.112E-02
-.117E-01 0.908E+02 0.313E+02 0.493E+00 -.961E+02 -.312E+02 -.489E+00 0.534E+01 -.620E-01 -.809E-04 -.613E-03 -.612E-03
0.161E+03 -.343E+03 0.130E+03 -.140E+03 0.369E+03 -.115E+03 -.209E+02 -.259E+02 -.154E+02 0.422E-02 0.296E-02 -.258E-02
-----------------------------------------------------------------------------------------------
0.222E+02 0.432E+01 0.132E+02 -.284E-13 -.171E-12 -.995E-13 -.223E+02 -.434E+01 -.132E+02 0.380E-01 0.140E-01 -.140E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.66374 7.80044 7.95427 -0.010439 -0.022944 0.023821
9.29241 10.78502 5.69818 0.030586 0.007765 -0.015087
5.77669 7.04253 8.23646 -0.026493 0.001511 0.000438
8.56057 6.30639 6.89718 -0.007913 -0.024701 0.003207
10.27372 11.77767 6.08634 0.010730 0.009392 -0.006696
8.73920 10.96012 4.36817 0.016313 -0.014150 -0.018101
8.85872 8.45560 9.67746 -0.020165 0.008173 0.010905
10.28631 8.91941 9.38403 -0.018193 0.005701 0.004300
8.79664 7.35472 10.73980 -0.016390 0.005639 0.022149
5.54860 5.66895 8.64113 0.021063 -0.015578 0.003592
4.71626 7.93749 8.66762 -0.000050 0.001630 0.004196
9.98437 6.04953 6.99282 -0.005168 0.000486 -0.018260
7.95549 5.72643 5.71452 0.000617 0.007508 -0.010964
10.38846 11.77948 7.18092 0.033562 -0.012882 -0.013228
11.26172 11.54728 5.65053 0.005619 0.035992 -0.033792
10.00785 12.81218 5.77171 -0.013197 0.012878 0.024213
8.54647 12.02609 4.11191 -0.014685 0.002500 -0.002521
7.78154 10.42204 4.30427 0.049476 -0.031501 -0.034448
9.40706 10.54934 3.59119 0.044239 0.034911 -0.007490
6.34505 9.27010 6.37014 -0.005451 -0.005711 0.006858
8.52723 10.68823 6.37009 0.011534 -0.001366 0.001757
10.93784 8.09376 9.06156 -0.023234 0.005670 0.004674
10.33388 9.69733 8.60897 -0.026629 0.003051 -0.007675
10.73417 9.33347 10.30525 -0.009166 0.018178 -0.008763
9.26114 7.69979 11.67961 0.013349 0.002729 0.013622
9.33620 6.44806 10.42344 0.008792 0.008826 -0.001261
7.76066 7.06037 10.96971 0.023049 -0.001854 0.028045
8.27273 9.32371 10.02209 -0.020038 0.001598 0.009200
6.37256 5.01979 8.30828 0.005069 0.019496 -0.000245
5.43911 5.54914 9.74200 0.008356 -0.003914 -0.005028
4.61387 5.28675 8.18474 0.002799 -0.021199 -0.000050
3.75444 7.65171 8.19795 -0.018758 -0.006307 0.007136
4.93910 8.97255 8.36888 -0.016385 -0.011674 0.014979
4.55416 7.92584 9.76764 -0.005530 -0.013217 0.011990
10.40002 6.47622 7.91581 0.003715 -0.015975 -0.005364
10.17691 4.95852 7.02296 0.006695 -0.013661 -0.024711
10.56397 6.46431 6.14130 -0.020362 0.000303 -0.005535
8.42086 6.08743 4.77285 -0.017072 0.012948 0.010721
6.88011 5.95446 5.67450 -0.016130 -0.000892 0.003742
8.06296 4.62290 5.72938 -0.007614 0.000029 -0.024995
7.05630 9.48839 6.99899 0.023500 0.010612 0.034666
-----------------------------------------------------------------------------------
total drift: 0.003827 -0.007065 0.003729
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -214.7834150798 eV
energy without entropy= -214.8088144301 energy(sigma->0) = -214.79188153
d Force = 0.7685844E-02[ 0.730E-02, 0.807E-02] d Energy = 0.7727507E-02-0.417E-04
d Force = 0.4456782E+01[ 0.450E+01, 0.441E+01] d Ewald = 0.4456779E+01 0.328E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.158E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 16.5893
eigenvalue spectrum of G is 66.8707 66.8707 36.7061 36.7061 15.0154 15.0154 2.2010 2.2010 1.0491 1.3121
1.3121 0.8600 0.8600 0.9296 0.9296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.2731761E-02 (-0.5446968E+00)
number of electron 97.9999985 magnetization
augmentation part 10.2556463 magnetization
free energy = -0.214786137494E+03 energy without entropy= -0.214811724148E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 2) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.6679716E-02 (-0.9008345E-02)
number of electron 97.9999985 magnetization
augmentation part 10.2559448 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9720
0.9720
free energy = -0.214792817209E+03 energy without entropy= -0.214818437588E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 3) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.7828935E-03 (-0.3191167E-02)
number of electron 97.9999985 magnetization
augmentation part 10.2550624 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8226
1.3156 0.3296
free energy = -0.214793600103E+03 energy without entropy= -0.214820438546E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 4) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.1830957E-02 (-0.2625553E-02)
number of electron 97.9999985 magnetization
augmentation part 10.2559551 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1731
2.2418 1.0246 0.2530
free energy = -0.214791769146E+03 energy without entropy= -0.214817509808E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 5) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.4285977E-03 (-0.1735512E-03)
number of electron 97.9999985 magnetization
augmentation part 10.2559217 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1792
2.3015 1.0804 1.0804 0.2545
free energy = -0.214792197744E+03 energy without entropy= -0.214817900627E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 6) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.2038285E-04 (-0.2452620E-04)
number of electron 97.9999985 magnetization
augmentation part 10.2558814 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1721
2.3153 0.2545 1.4581 1.1156 0.7170
free energy = -0.214792218126E+03 energy without entropy= -0.214817856324E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 7) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.7583006E-05 (-0.4269066E-05)
number of electron 97.9999985 magnetization
augmentation part 10.2558814 magnetization
free energy = -0.214792225709E+03 energy without entropy= -0.214817829887E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.5386 2 -71.9830 3 -72.2183 4 -72.3773 5 -58.1360
6 -58.0723 7 -58.6149 8 -58.1197 9 -58.2015 10 -58.3360
11 -58.3278 12 -58.4709 13 -58.4046 14 -41.1198 15 -40.8362
16 -40.7369 17 -40.7087 18 -41.0124 19 -40.7880 20 -43.6060
21 -41.8455 22 -41.4060 23 -41.3440 24 -41.3386 25 -41.4008
26 -41.4422 27 -41.4801 28 -41.5731 29 -41.1924 30 -40.9185
31 -40.9867 32 -40.9926 33 -41.1969 34 -40.9167 35 -41.4766
36 -41.0988 37 -40.9821 38 -40.9666 39 -41.2848 40 -41.0388
41 -79.2459
E-fermi : -3.9220 XC(G=0): -1.3406 alpha+bet : -0.6947
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3699 2.00000
2 -25.1631 2.00000
3 -25.0509 2.00000
4 -24.9654 2.00000
5 -24.9385 2.00000
6 -22.8846 2.00000
7 -21.4525 2.00000
8 -21.4121 2.00000
9 -21.1604 2.00000
10 -19.1165 2.00000
11 -16.8062 2.00000
12 -16.6616 2.00000
13 -16.6400 2.00000
14 -16.4906 2.00000
15 -14.5890 2.00000
16 -14.4730 2.00000
17 -14.0936 2.00000
18 -13.8773 2.00000
19 -12.0550 2.00000
20 -11.2233 2.00000
21 -10.9288 2.00000
22 -10.7064 2.00000
23 -10.5194 2.00000
24 -10.3847 2.00000
25 -10.2272 2.00000
26 -10.1795 2.00000
27 -10.1134 2.00000
28 -10.0388 2.00000
29 -9.9224 2.00000
30 -9.8932 2.00000
31 -9.5958 2.00000
32 -9.0731 2.00000
33 -8.7670 2.00000
34 -8.7027 2.00000
35 -8.6426 2.00000
36 -8.5576 2.00000
37 -8.3354 2.00000
38 -8.1644 2.00000
39 -8.1185 2.00000
40 -7.9814 2.00000
41 -7.9302 2.00000
42 -7.8496 2.00000
43 -7.1936 2.00000
44 -6.8452 2.00000
45 -6.3758 2.00000
46 -6.0401 2.00000
47 -4.3711 2.00669
48 -4.0998 2.01893
49 -4.0798 1.97438
50 -1.0257 -0.00000
51 -0.3350 -0.00000
52 -0.1092 -0.00000
53 0.1039 -0.00000
54 0.1958 -0.00000
55 0.3223 -0.00000
56 0.4133 -0.00000
57 0.6116 -0.00000
58 0.6913 -0.00000
59 0.7444 -0.00000
60 0.7934 -0.00000
61 0.8319 -0.00000
62 0.9028 -0.00000
63 1.0324 -0.00000
64 1.0776 -0.00000
65 1.1211 -0.00000
66 1.1584 -0.00000
67 1.2393 -0.00000
68 1.2864 -0.00000
69 1.3355 -0.00000
70 1.4121 0.00000
71 1.4798 0.00000
72 1.5778 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-24.671 0.012 0.001 0.027 0.016 7.373 -0.006 -0.001
0.012 -24.706 0.015 -0.001 -0.020 -0.006 7.389 -0.007
0.001 0.015 -24.710 0.008 -0.012 -0.001 -0.007 7.391
0.027 -0.001 0.008 -24.677 0.012 -0.013 0.001 -0.004
0.016 -0.020 -0.012 0.012 -24.672 -0.007 0.010 0.006
7.373 -0.006 -0.001 -0.013 -0.007 2.502 0.003 -0.000
-0.006 7.389 -0.007 0.001 0.010 0.003 2.495 0.003
-0.001 -0.007 7.391 -0.004 0.006 -0.000 0.003 2.496
-0.013 0.001 -0.004 7.376 -0.006 0.006 0.000 0.002
-0.007 0.010 0.006 -0.006 7.373 0.001 -0.005 -0.003
0.000 0.003 -0.000 0.001 0.002 0.001 -0.002 0.004
-0.000 -0.007 0.002 -0.003 -0.004 -0.001 0.004 -0.006
-0.001 -0.006 -0.001 0.000 -0.002 0.000 0.004 0.000
0.000 0.002 -0.006 -0.001 0.000 -0.002 -0.003 0.001
0.002 0.000 0.001 -0.005 -0.001 -0.001 -0.002 -0.002
-0.002 -0.010 -0.001 0.001 -0.004 0.001 0.006 0.000
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0.002 0.001 0.002 -0.008 -0.002 -0.000 -0.004 -0.004
total augmentation occupancy for first ion, spin component: 1
2.003 -0.000 -0.000 0.000 0.000 0.018 -0.001 -0.001 0.003 0.008 0.001 -0.001 0.012 0.108 -0.087 -0.005
-0.000 2.004 0.000 -0.000 -0.000 -0.001 0.019 0.003 -0.002 -0.000 0.005 0.004 -0.068 0.010 0.109 0.043
-0.000 0.000 2.003 0.001 -0.001 -0.001 0.002 0.013 0.004 -0.002 0.001 -0.003 0.041 0.086 0.076 -0.024
0.000 -0.000 0.001 2.004 0.000 0.003 -0.002 0.004 0.017 -0.000 0.001 0.002 0.109 0.094 0.088 -0.065
0.000 -0.000 -0.001 0.000 2.003 0.008 -0.000 -0.002 -0.000 0.016 0.004 0.002 -0.028 0.077 -0.047 0.019
0.018 -0.001 -0.001 0.003 0.008 0.108 -0.007 0.005 0.015 0.069 0.000 -0.005 -0.033 0.314 -0.228 0.013
-0.001 0.019 0.002 -0.002 -0.000 -0.007 0.100 0.010 -0.011 0.014 0.042 0.000 -0.357 0.052 0.303 0.121
-0.001 0.003 0.013 0.004 -0.002 0.005 0.010 0.055 0.015 0.005 -0.010 -0.008 0.102 0.088 0.261 -0.025
0.003 -0.002 0.004 0.017 -0.000 0.015 -0.011 0.015 0.100 -0.003 0.025 -0.001 0.304 0.185 0.100 -0.090
0.008 -0.000 -0.002 -0.000 0.016 0.069 0.014 0.005 -0.003 0.099 0.023 -0.004 -0.127 0.233 -0.197 0.050
0.001 0.005 0.001 0.001 0.004 0.000 0.042 -0.010 0.025 0.023 1.713 0.095 -0.084 0.084 0.006 0.043
-0.001 0.004 -0.003 0.002 0.002 -0.005 0.000 -0.008 -0.001 -0.004 0.095 0.012 -0.014 -0.038 -0.035 0.003
0.012 -0.068 0.041 0.109 -0.028 -0.033 -0.357 0.102 0.304 -0.127 -0.084 -0.014 3.937 0.321 -0.146 -1.292
0.108 0.010 0.086 0.094 0.077 0.314 0.052 0.088 0.185 0.233 0.084 -0.038 0.321 3.381 0.140 -0.089
-0.087 0.109 0.076 0.088 -0.047 -0.228 0.303 0.261 0.100 -0.197 0.006 -0.035 -0.146 0.140 3.988 0.088
-0.005 0.043 -0.024 -0.065 0.019 0.013 0.121 -0.025 -0.090 0.050 0.043 0.003 -1.292 -0.089 0.088 0.447
-0.065 -0.007 -0.051 -0.055 -0.047 -0.094 -0.019 -0.029 -0.052 -0.076 0.003 0.012 -0.089 -0.978 -0.034 0.025
0.052 -0.065 -0.046 -0.052 0.030 0.076 -0.091 -0.077 -0.022 0.066 0.029 0.012 0.087 -0.033 -1.238 -0.039
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.14920 12.14920 12.14920
Ewald 2488.86019 2405.17828 1760.58776 715.74653 -378.90125 -103.93827
Hartree 3715.13275 3798.16131 3198.53417 639.34066 -388.29608 -166.35420
E(xc) -383.57481 -384.22009 -384.36393 0.20190 0.12827 0.19997
Local -7248.94537 -7272.28951 -6023.85799 -1352.13633 774.28158 281.06799
n-local -108.88811 -112.87045 -114.79181 0.40470 2.46725 2.66904
augment 191.35763 193.04555 192.02474 -0.39805 -0.73669 -1.27515
Kinetic 1329.17640 1356.23261 1355.38666 -2.80022 -8.94099 -12.72090
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.7321155 -4.6130941 -4.3311827 0.3591770 0.0020951 -0.3515159
in kB -2.2464261 -2.1899244 -2.0560956 0.1705082 0.0009946 -0.1668713
external PRESSURE = -2.1641487 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.109E+02 -.404E+02 -.866E+02 0.127E+02 0.399E+02 0.907E+02 -.172E+01 0.528E+00 -.405E+01 -.147E-01 0.167E-02 0.368E-02
-.718E+02 -.286E+02 0.493E+02 0.814E+02 0.812E+01 -.478E+02 -.956E+01 0.205E+02 -.146E+01 0.863E-02 -.134E-02 -.532E-02
0.225E+03 0.826E+02 0.343E+01 -.219E+03 -.805E+02 -.178E+02 -.573E+01 -.218E+01 0.144E+02 -.297E-02 -.470E-04 0.250E-02
-.831E+02 0.189E+03 0.928E+02 0.760E+02 -.189E+03 -.817E+02 0.712E+01 0.879E-01 -.110E+02 -.298E-02 -.564E-03 0.131E-02
-.149E+03 -.162E+03 -.116E+02 0.150E+03 0.164E+03 0.118E+02 -.166E+01 -.205E+01 -.259E+00 0.349E-02 0.418E-02 -.256E-02
0.366E+02 -.690E+02 0.209E+03 -.374E+02 0.696E+02 -.212E+03 0.864E+00 -.596E+00 0.248E+01 0.304E-02 0.219E-02 -.477E-02
-.525E+02 -.936E+02 -.164E+03 0.528E+02 0.935E+02 0.163E+03 -.299E+00 0.122E+00 0.471E+00 -.251E-02 0.464E-03 0.203E-02
-.204E+03 -.936E+02 -.797E+02 0.204E+03 0.938E+02 0.795E+02 -.244E+00 -.203E+00 0.200E+00 -.191E-02 0.347E-03 0.658E-03
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0.137E+03 0.237E+03 -.762E+02 -.138E+03 -.240E+03 0.771E+02 0.610E+00 0.291E+01 -.927E+00 -.595E-03 0.747E-02 -.859E-03
0.256E+03 -.935E+02 -.794E+02 -.258E+03 0.953E+02 0.804E+02 0.233E+01 -.182E+01 -.957E+00 0.254E-02 -.630E-02 -.922E-03
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0.479E+02 0.165E+03 0.229E+03 -.490E+02 -.166E+03 -.232E+03 0.107E+01 0.133E+01 0.286E+01 -.438E-02 -.554E-03 -.292E-02
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0.183E+02 -.711E+02 0.441E+02 -.192E+02 0.761E+02 -.453E+02 0.961E+00 -.501E+01 0.119E+01 0.317E-03 0.309E-03 -.671E-03
0.579E+02 0.104E+02 0.461E+02 -.626E+02 -.131E+02 -.465E+02 0.479E+01 0.274E+01 0.355E+00 -.874E-03 -.612E-04 -.407E-03
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0.975E+02 -.163E+02 0.874E+02 -.103E+03 0.148E+02 -.925E+02 0.595E+01 0.158E+01 0.516E+01 -.322E-03 -.784E-04 0.103E-02
0.403E+02 -.289E+02 -.337E+02 -.458E+02 0.279E+02 0.384E+02 0.544E+01 0.107E+01 -.476E+01 -.177E-02 -.590E-03 0.168E-02
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0.484E+02 0.293E+02 -.656E+02 -.536E+02 -.308E+02 0.669E+02 0.513E+01 0.151E+01 -.122E+01 -.159E-03 0.205E-03 0.949E-04
0.273E+02 -.774E+02 -.604E+02 -.302E+02 0.817E+02 0.622E+02 0.289E+01 -.433E+01 -.172E+01 -.462E-03 -.104E-03 0.268E-03
-.140E+02 0.857E+02 0.194E+01 0.182E+02 -.890E+02 -.364E+01 -.416E+01 0.332E+01 0.169E+01 -.852E-03 0.841E-03 0.327E-03
0.301E+02 0.438E+02 -.789E+02 -.306E+02 -.444E+02 0.841E+02 0.529E+00 0.608E+00 -.521E+01 -.274E-03 0.727E-03 -.508E-03
0.761E+02 0.564E+02 0.185E+02 -.806E+02 -.583E+02 -.207E+02 0.450E+01 0.188E+01 0.222E+01 0.110E-03 0.958E-03 0.269E-03
0.923E+02 0.456E+01 0.193E+02 -.970E+02 -.592E+01 -.216E+02 0.466E+01 0.136E+01 0.229E+01 0.440E-03 -.177E-03 0.166E-03
0.452E+02 -.767E+02 -.551E+00 -.442E+02 0.820E+02 -.935E+00 -.107E+01 -.529E+01 0.150E+01 0.358E-04 0.986E-04 -.258E-03
0.496E+02 -.127E+02 -.798E+02 -.504E+02 0.127E+02 0.850E+02 0.801E+00 0.428E-01 -.521E+01 0.411E-05 -.274E-03 -.374E-03
-.725E+02 0.111E+02 -.406E+02 0.747E+02 -.903E+01 0.452E+02 -.219E+01 -.211E+01 -.463E+01 0.220E-03 0.115E-03 0.514E-03
-.466E+02 0.852E+02 0.265E+01 0.476E+02 -.905E+02 -.251E+01 -.975E+00 0.527E+01 -.166E+00 0.291E-03 -.599E-03 0.109E-03
-.720E+02 -.212E+01 0.601E+02 0.747E+02 0.415E+01 -.642E+02 -.280E+01 -.203E+01 0.410E+01 0.257E-03 -.218E-03 0.428E-04
-.212E+02 0.543E+01 0.912E+02 0.234E+02 -.366E+01 -.958E+02 -.222E+01 -.175E+01 0.454E+01 -.507E-03 -.305E-03 -.204E-03
0.703E+02 0.221E+02 0.518E+02 -.757E+02 -.210E+02 -.521E+02 0.546E+01 -.110E+01 0.243E+00 -.504E-03 0.378E-04 0.224E-04
0.890E-01 0.907E+02 0.315E+02 0.384E+00 -.960E+02 -.315E+02 -.479E+00 0.533E+01 -.410E-01 -.374E-03 -.284E-03 -.239E-03
0.159E+03 -.343E+03 0.132E+03 -.138E+03 0.369E+03 -.117E+03 -.213E+02 -.258E+02 -.150E+02 -.176E-02 -.397E-02 0.509E-02
-----------------------------------------------------------------------------------------------
0.229E+02 0.423E+01 0.127E+02 -.284E-12 0.171E-12 0.853E-13 -.229E+02 -.424E+01 -.127E+02 -.174E-01 0.630E-02 0.356E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.65815 7.79594 7.95941 -0.010283 -0.009362 0.017173
9.30914 10.78336 5.69115 0.034818 0.013093 -0.028570
5.77164 7.03700 8.24140 -0.006329 -0.016160 -0.002866
8.55543 6.30452 6.89843 -0.002647 -0.014671 0.011641
10.28307 11.78415 6.07938 -0.002428 0.023125 -0.000356
8.75194 10.96249 4.36259 0.019160 0.002840 -0.019602
8.85422 8.45499 9.68105 -0.019102 0.003161 0.015714
10.28044 8.92077 9.38251 -0.027794 0.008693 -0.003194
8.79628 7.35527 10.74529 0.009925 0.004349 0.005824
5.54748 5.66199 8.64509 -0.005061 -0.002189 -0.007683
4.71012 7.92892 8.67359 -0.026225 -0.005764 0.024555
9.98052 6.05247 6.99137 -0.019972 -0.027089 -0.010403
7.95053 5.72984 5.71318 -0.019842 -0.013644 0.007549
10.40268 11.78337 7.17374 0.033161 -0.016004 -0.021845
11.27182 11.56612 5.63824 -0.009192 0.032833 -0.031372
10.00451 12.81779 5.77008 -0.004469 -0.008882 0.029663
8.55079 12.02969 4.11469 -0.014292 -0.020541 -0.000446
7.79845 10.41730 4.29649 0.052227 -0.030917 -0.034879
9.42231 10.56329 3.58133 0.038208 0.035754 0.004810
6.33956 9.26978 6.37731 0.062218 0.015349 0.059947
8.54547 10.67930 6.36425 0.018486 0.008524 -0.006947
10.93210 8.09571 9.05916 -0.020548 0.003376 0.005025
10.32378 9.69731 8.60549 -0.025881 -0.002020 -0.003279
10.73129 9.33782 10.30077 -0.011676 0.017512 -0.002994
9.26388 7.70111 11.68318 0.014461 0.005032 0.014003
9.33575 6.44879 10.42709 0.004672 0.015842 0.005979
7.76206 7.05994 10.97891 0.004968 -0.004311 0.030431
8.26759 9.32274 10.02535 -0.020624 0.001918 0.009167
6.37293 5.01576 8.31206 0.017349 0.010619 -0.005712
5.43770 5.54123 9.74556 0.008323 -0.003493 0.000875
4.61352 5.27790 8.18766 0.013717 -0.018645 0.006698
3.74886 7.64195 8.20258 -0.011438 -0.000617 0.012660
4.93057 8.96505 8.37768 -0.012908 -0.002344 0.011087
4.54699 7.91422 9.77391 -0.003485 -0.010247 -0.001066
10.39602 6.48063 7.91356 0.005994 -0.016206 -0.000603
10.17731 4.96162 7.02135 0.004341 0.002610 -0.026822
10.55653 6.46956 6.13942 -0.010650 0.006019 -0.019060
8.41597 6.09387 4.77365 -0.007038 0.021400 -0.006173
6.87507 5.95917 5.67403 -0.007065 -0.003355 0.003086
8.05616 4.62567 5.72359 -0.005799 0.010682 -0.025043
7.06045 9.48513 6.99908 -0.037282 -0.016270 -0.016973
-----------------------------------------------------------------------------------
total drift: -0.004406 -0.003465 -0.005850
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -214.7922257094 eV
energy without entropy= -214.8178298870 energy(sigma->0) = -214.80076044
d Force = 0.8834053E-02[ 0.843E-02, 0.924E-02] d Energy = 0.8810630E-02 0.234E-04
d Force = 0.9807708E+01[ 0.987E+01, 0.975E+01] d Ewald = 0.9807734E+01-0.258E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.200E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 16.6226
eigenvalue spectrum of G is 65.4089 65.4089 38.9950 38.9950 13.7260 13.7260 2.4357 2.4357 1.2435 1.2435
1.3319 1.3319 1.0142 1.0216 1.0216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.3999734E-02 (-0.1567947E+00)
number of electron 97.9999990 magnetization
augmentation part 10.2558927 magnetization
free energy = -0.214796217860E+03 energy without entropy= -0.214822018434E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 2) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2203261E-02 (-0.2931648E-02)
number of electron 97.9999990 magnetization
augmentation part 10.2560344 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5571
0.5571
free energy = -0.214798421121E+03 energy without entropy= -0.214824320193E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 3) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.5308736E-03 (-0.1269632E-02)
number of electron 97.9999990 magnetization
augmentation part 10.2552344 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8556
1.4432 0.2680
free energy = -0.214797890248E+03 energy without entropy= -0.214823887690E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 4) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.2270965E-03 (-0.4522931E-03)
number of electron 97.9999990 magnetization
augmentation part 10.2554874 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1905
2.2748 1.0392 0.2575
free energy = -0.214797663151E+03 energy without entropy= -0.214823381201E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 5) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1324724E-03 (-0.3895547E-04)
number of electron 97.9999990 magnetization
augmentation part 10.2555105 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1817
2.3182 0.2575 1.0756 1.0756
free energy = -0.214797795624E+03 energy without entropy= -0.214823521978E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 6) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.4862027E-05 (-0.4347697E-05)
number of electron 97.9999990 magnetization
augmentation part 10.2555105 magnetization
free energy = -0.214797800486E+03 energy without entropy= -0.214823494972E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.5396 2 -71.9817 3 -72.2270 4 -72.3764 5 -58.1315
6 -58.0694 7 -58.6143 8 -58.1195 9 -58.2009 10 -58.3379
11 -58.3341 12 -58.4702 13 -58.4039 14 -41.1168 15 -40.8349
16 -40.7355 17 -40.7073 18 -41.0134 19 -40.7886 20 -43.6145
21 -41.8487 22 -41.4059 23 -41.3438 24 -41.3373 25 -41.4000
26 -41.4430 27 -41.4782 28 -41.5736 29 -41.1952 30 -40.9209
31 -40.9904 32 -40.9983 33 -41.2046 34 -40.9268 35 -41.4721
36 -41.1013 37 -40.9792 38 -40.9643 39 -41.2856 40 -41.0418
41 -79.2483
E-fermi : -3.9271 XC(G=0): -1.3398 alpha+bet : -0.6947
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3718 2.00000
2 -25.1642 2.00000
3 -25.0517 2.00000
4 -24.9664 2.00000
5 -24.9399 2.00000
6 -22.8884 2.00000
7 -21.4531 2.00000
8 -21.4138 2.00000
9 -21.1647 2.00000
10 -19.1164 2.00000
11 -16.8053 2.00000
12 -16.6661 2.00000
13 -16.6387 2.00000
14 -16.4854 2.00000
15 -14.5901 2.00000
16 -14.4731 2.00000
17 -14.0962 2.00000
18 -13.8781 2.00000
19 -12.0563 2.00000
20 -11.2189 2.00000
21 -10.9284 2.00000
22 -10.7105 2.00000
23 -10.5203 2.00000
24 -10.3850 2.00000
25 -10.2286 2.00000
26 -10.1813 2.00000
27 -10.1161 2.00000
28 -10.0417 2.00000
29 -9.9222 2.00000
30 -9.8881 2.00000
31 -9.5943 2.00000
32 -9.0723 2.00000
33 -8.7666 2.00000
34 -8.7019 2.00000
35 -8.6483 2.00000
36 -8.5542 2.00000
37 -8.3343 2.00000
38 -8.1675 2.00000
39 -8.1172 2.00000
40 -7.9809 2.00000
41 -7.9261 2.00000
42 -7.8483 2.00000
43 -7.1957 2.00000
44 -6.8478 2.00000
45 -6.3801 2.00000
46 -6.0412 2.00000
47 -4.3731 2.00709
48 -4.1042 2.01770
49 -4.0852 1.97521
50 -1.0265 -0.00000
51 -0.3348 -0.00000
52 -0.1095 -0.00000
53 0.1037 -0.00000
54 0.1955 -0.00000
55 0.3214 -0.00000
56 0.4134 -0.00000
57 0.6126 -0.00000
58 0.6914 -0.00000
59 0.7452 -0.00000
60 0.7940 -0.00000
61 0.8337 -0.00000
62 0.9028 -0.00000
63 1.0330 -0.00000
64 1.0778 -0.00000
65 1.1212 -0.00000
66 1.1582 -0.00000
67 1.2391 -0.00000
68 1.2881 -0.00000
69 1.3367 -0.00000
70 1.4143 0.00000
71 1.4799 0.00000
72 1.5781 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-24.673 0.012 0.001 0.027 0.016 7.373 -0.006 -0.001
0.012 -24.706 0.015 -0.001 -0.020 -0.006 7.390 -0.007
0.001 0.015 -24.710 0.008 -0.012 -0.001 -0.007 7.391
0.027 -0.001 0.008 -24.678 0.012 -0.012 0.001 -0.004
0.016 -0.020 -0.012 0.012 -24.673 -0.007 0.010 0.006
7.373 -0.006 -0.001 -0.012 -0.007 2.502 0.003 -0.000
-0.006 7.390 -0.007 0.001 0.010 0.003 2.495 0.003
-0.001 -0.007 7.391 -0.004 0.006 -0.000 0.003 2.496
-0.012 0.001 -0.004 7.376 -0.006 0.006 0.000 0.002
-0.007 0.010 0.006 -0.006 7.373 0.001 -0.005 -0.003
0.000 0.003 -0.000 0.001 0.002 0.001 -0.002 0.004
-0.000 -0.007 0.002 -0.003 -0.004 -0.001 0.004 -0.006
-0.001 -0.006 -0.001 0.000 -0.002 0.000 0.004 0.000
0.000 0.002 -0.006 -0.001 0.000 -0.002 -0.003 0.001
0.002 0.000 0.001 -0.005 -0.001 -0.000 -0.002 -0.002
-0.002 -0.010 -0.001 0.001 -0.004 0.001 0.006 0.000
0.001 0.004 -0.009 -0.000 0.001 -0.004 -0.005 0.001
0.002 0.001 0.002 -0.008 -0.002 -0.000 -0.004 -0.004
total augmentation occupancy for first ion, spin component: 1
2.003 -0.000 -0.000 0.000 0.000 0.018 -0.001 -0.001 0.003 0.008 0.001 -0.001 0.012 0.108 -0.087 -0.005
-0.000 2.004 0.000 -0.000 -0.000 -0.001 0.019 0.003 -0.002 -0.000 0.005 0.004 -0.068 0.010 0.109 0.043
-0.000 0.000 2.003 0.001 -0.001 -0.001 0.002 0.013 0.004 -0.002 0.001 -0.003 0.041 0.087 0.076 -0.024
0.000 -0.000 0.001 2.004 0.000 0.003 -0.002 0.004 0.017 -0.000 0.001 0.002 0.109 0.094 0.088 -0.065
0.000 -0.000 -0.001 0.000 2.003 0.008 -0.000 -0.002 -0.000 0.016 0.004 0.002 -0.028 0.077 -0.047 0.019
0.018 -0.001 -0.001 0.003 0.008 0.108 -0.007 0.005 0.015 0.069 0.000 -0.004 -0.033 0.313 -0.229 0.013
-0.001 0.019 0.002 -0.002 -0.000 -0.007 0.100 0.010 -0.011 0.014 0.042 0.000 -0.357 0.052 0.303 0.121
-0.001 0.003 0.013 0.004 -0.002 0.005 0.010 0.055 0.015 0.005 -0.010 -0.008 0.102 0.088 0.262 -0.025
0.003 -0.002 0.004 0.017 -0.000 0.015 -0.011 0.015 0.099 -0.003 0.025 -0.001 0.303 0.185 0.100 -0.090
0.008 -0.000 -0.002 -0.000 0.016 0.069 0.014 0.005 -0.003 0.099 0.023 -0.004 -0.128 0.233 -0.197 0.050
0.001 0.005 0.001 0.001 0.004 0.000 0.042 -0.010 0.025 0.023 1.713 0.095 -0.084 0.085 0.005 0.043
-0.001 0.004 -0.003 0.002 0.002 -0.004 0.000 -0.008 -0.001 -0.004 0.095 0.012 -0.013 -0.038 -0.035 0.003
0.012 -0.068 0.041 0.109 -0.028 -0.033 -0.357 0.102 0.303 -0.128 -0.084 -0.013 3.937 0.318 -0.143 -1.292
0.108 0.010 0.087 0.094 0.077 0.313 0.052 0.088 0.185 0.233 0.085 -0.038 0.318 3.381 0.141 -0.088
-0.087 0.109 0.076 0.088 -0.047 -0.229 0.303 0.262 0.100 -0.197 0.005 -0.035 -0.143 0.141 3.986 0.086
-0.005 0.043 -0.024 -0.065 0.019 0.013 0.121 -0.025 -0.090 0.050 0.043 0.003 -1.292 -0.088 0.086 0.447
-0.065 -0.008 -0.052 -0.055 -0.047 -0.094 -0.019 -0.029 -0.052 -0.076 0.003 0.012 -0.088 -0.978 -0.034 0.024
0.052 -0.065 -0.046 -0.052 0.029 0.076 -0.090 -0.077 -0.022 0.066 0.029 0.012 0.086 -0.034 -1.238 -0.039
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.14920 12.14920 12.14920
Ewald 2486.22069 2402.10772 1762.23949 717.96947 -377.43396 -106.46137
Hartree 3712.60724 3794.98919 3200.14055 641.43803 -386.84059 -168.58646
E(xc) -383.57715 -384.22108 -384.36604 0.20035 0.12768 0.20022
Local -7243.67074 -7266.02550 -6027.22500 -1356.45875 771.28878 285.80167
n-local -108.91180 -112.86911 -114.77034 0.41455 2.45546 2.65780
augment 191.34749 193.04685 192.02880 -0.39939 -0.73049 -1.27335
Kinetic 1329.12889 1356.24214 1355.46473 -2.80303 -8.85031 -12.65611
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.7061926 -4.5805935 -4.3386078 0.3612227 0.0165702 -0.3175997
in kB -2.2341200 -2.1744957 -2.0596205 0.1714793 0.0078662 -0.1507707
external PRESSURE = -2.1560787 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.104E+02 -.406E+02 -.868E+02 0.121E+02 0.401E+02 0.909E+02 -.173E+01 0.521E+00 -.405E+01 -.343E-03 0.106E-02 0.136E-02
-.725E+02 -.272E+02 0.492E+02 0.822E+02 0.656E+01 -.479E+02 -.973E+01 0.207E+02 -.141E+01 0.188E-01 0.923E-04 -.105E-01
0.225E+03 0.823E+02 0.361E+01 -.219E+03 -.801E+02 -.180E+02 -.572E+01 -.220E+01 0.144E+02 -.441E-02 -.424E-02 0.442E-02
-.829E+02 0.190E+03 0.921E+02 0.757E+02 -.190E+03 -.809E+02 0.714E+01 0.208E+00 -.111E+02 -.459E-02 -.397E-02 0.171E-02
-.148E+03 -.162E+03 -.118E+02 0.150E+03 0.165E+03 0.120E+02 -.164E+01 -.206E+01 -.259E+00 0.317E-02 0.252E-02 -.702E-02
0.367E+02 -.688E+02 0.209E+03 -.375E+02 0.694E+02 -.211E+03 0.876E+00 -.599E+00 0.248E+01 0.872E-02 0.267E-02 -.596E-02
-.522E+02 -.935E+02 -.164E+03 0.525E+02 0.934E+02 0.163E+03 -.292E+00 0.126E+00 0.465E+00 -.301E-02 0.118E-02 0.247E-02
-.204E+03 -.938E+02 -.796E+02 0.204E+03 0.940E+02 0.794E+02 -.240E+00 -.204E+00 0.203E+00 -.421E-02 0.108E-02 0.415E-03
-.415E+02 0.841E+02 -.234E+03 0.416E+02 -.841E+02 0.234E+03 -.137E+00 -.325E-01 -.214E+00 -.643E-03 0.284E-02 0.367E-02
0.137E+03 0.237E+03 -.761E+02 -.138E+03 -.240E+03 0.771E+02 0.606E+00 0.292E+01 -.922E+00 -.185E-02 -.120E-02 0.223E-02
0.256E+03 -.934E+02 -.795E+02 -.258E+03 0.952E+02 0.805E+02 0.234E+01 -.181E+01 -.976E+00 -.648E-02 -.283E-02 0.507E-02
-.244E+03 0.131E+03 0.409E+02 0.248E+03 -.131E+03 -.414E+02 -.313E+01 0.650E+00 0.456E+00 -.138E-02 -.132E-02 -.941E-03
0.480E+02 0.164E+03 0.229E+03 -.491E+02 -.166E+03 -.232E+03 0.107E+01 0.132E+01 0.286E+01 -.368E-02 0.130E-02 0.795E-03
-.319E+02 -.336E+02 -.586E+02 0.326E+02 0.337E+02 0.640E+02 -.659E+00 -.321E-01 -.546E+01 0.206E-03 0.513E-03 -.522E-03
-.795E+02 -.114E+02 0.276E+02 0.844E+02 0.104E+02 -.298E+02 -.489E+01 0.106E+01 0.217E+01 -.115E-02 0.517E-03 -.346E-03
-.492E+01 -.812E+02 0.154E+02 0.360E+01 0.861E+02 -.168E+02 0.132E+01 -.486E+01 0.142E+01 0.916E-03 -.715E-03 -.676E-03
0.186E+02 -.711E+02 0.438E+02 -.196E+02 0.761E+02 -.449E+02 0.986E+00 -.501E+01 0.116E+01 0.110E-02 0.257E-03 -.781E-03
0.577E+02 0.108E+02 0.462E+02 -.624E+02 -.136E+02 -.466E+02 0.478E+01 0.277E+01 0.370E+00 -.496E-03 -.606E-04 -.833E-03
-.370E+02 0.110E+02 0.748E+02 0.403E+02 -.129E+02 -.786E+02 -.331E+01 0.197E+01 0.387E+01 0.251E-03 0.709E-03 0.235E-03
0.977E+02 -.166E+02 0.871E+02 -.104E+03 0.151E+02 -.922E+02 0.599E+01 0.157E+01 0.515E+01 -.104E-02 -.441E-03 -.214E-03
0.404E+02 -.286E+02 -.337E+02 -.458E+02 0.276E+02 0.384E+02 0.544E+01 0.107E+01 -.476E+01 -.805E-03 -.276E-03 0.128E-02
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-.428E+02 -.600E+02 0.181E+02 0.431E+02 0.638E+02 -.220E+02 -.272E+00 -.389E+01 0.392E+01 -.425E-03 0.243E-03 0.147E-03
-.560E+02 -.393E+02 -.657E+02 0.582E+02 0.413E+02 0.701E+02 -.225E+01 -.205E+01 -.444E+01 -.105E-03 0.372E-03 0.101E-02
-.316E+02 -.797E+01 -.872E+02 0.339E+02 0.963E+01 0.918E+02 -.229E+01 -.166E+01 -.461E+01 -.683E-03 -.173E-03 -.482E-03
-.443E+02 0.713E+02 -.299E+02 0.469E+02 -.758E+02 0.284E+02 -.267E+01 0.452E+01 0.151E+01 -.214E-03 0.472E-03 0.693E-03
0.483E+02 0.293E+02 -.657E+02 -.534E+02 -.308E+02 0.669E+02 0.512E+01 0.151E+01 -.124E+01 0.185E-03 0.557E-03 0.259E-03
0.274E+02 -.773E+02 -.604E+02 -.303E+02 0.817E+02 0.621E+02 0.289E+01 -.433E+01 -.172E+01 -.717E-04 -.451E-03 0.221E-03
-.141E+02 0.857E+02 0.191E+01 0.183E+02 -.890E+02 -.361E+01 -.417E+01 0.332E+01 0.169E+01 -.871E-03 0.221E-03 0.423E-03
0.300E+02 0.439E+02 -.789E+02 -.306E+02 -.445E+02 0.841E+02 0.527E+00 0.607E+00 -.520E+01 -.418E-03 0.183E-03 -.333E-03
0.760E+02 0.565E+02 0.185E+02 -.805E+02 -.584E+02 -.207E+02 0.450E+01 0.189E+01 0.222E+01 -.234E-04 0.308E-03 0.520E-03
0.923E+02 0.461E+01 0.194E+02 -.969E+02 -.597E+01 -.216E+02 0.466E+01 0.136E+01 0.229E+01 -.452E-03 -.111E-03 0.718E-03
0.452E+02 -.767E+02 -.612E+00 -.441E+02 0.820E+02 -.867E+00 -.107E+01 -.529E+01 0.149E+01 -.634E-03 0.755E-03 0.248E-03
0.496E+02 -.126E+02 -.798E+02 -.504E+02 0.125E+02 0.851E+02 0.799E+00 0.534E-01 -.522E+01 -.696E-03 -.167E-03 0.832E-04
-.726E+02 0.111E+02 -.405E+02 0.748E+02 -.898E+01 0.451E+02 -.220E+01 -.211E+01 -.462E+01 0.484E-04 0.728E-04 0.398E-03
-.467E+02 0.852E+02 0.278E+01 0.477E+02 -.905E+02 -.264E+01 -.989E+00 0.528E+01 -.159E+00 -.776E-04 -.409E-03 -.801E-04
-.718E+02 -.225E+01 0.602E+02 0.746E+02 0.429E+01 -.643E+02 -.278E+01 -.204E+01 0.410E+01 0.414E-04 -.348E-03 -.520E-04
-.212E+02 0.523E+01 0.912E+02 0.234E+02 -.345E+01 -.957E+02 -.222E+01 -.176E+01 0.452E+01 -.648E-03 -.201E-03 0.179E-03
0.703E+02 0.220E+02 0.519E+02 -.758E+02 -.209E+02 -.521E+02 0.546E+01 -.110E+01 0.241E+00 0.302E-03 0.129E-04 0.663E-04
0.121E+00 0.906E+02 0.318E+02 0.352E+00 -.960E+02 -.318E+02 -.478E+00 0.534E+01 -.217E-01 -.322E-03 0.189E-03 0.822E-04
0.159E+03 -.343E+03 0.132E+03 -.137E+03 0.369E+03 -.117E+03 -.215E+02 -.257E+02 -.148E+02 -.126E-02 -.540E-02 0.447E-02
-----------------------------------------------------------------------------------------------
0.231E+02 0.404E+01 0.126E+02 0.114E-12 -.227E-12 -.369E-12 -.231E+02 -.404E+01 -.126E+02 -.709E-02 -.484E-02 0.433E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.65554 7.79427 7.96122 -0.001022 -0.013005 0.015764
9.31822 10.78141 5.68744 0.020191 0.007796 -0.034660
5.76943 7.03466 8.24291 -0.016659 -0.006783 0.001146
8.55274 6.30188 6.90049 -0.013765 -0.012711 0.012736
10.28697 11.78716 6.07580 0.010155 0.022637 0.003699
8.75897 10.96331 4.35945 0.030357 0.005878 -0.007268
8.85070 8.45392 9.68312 -0.015278 0.003221 0.013666
10.27583 8.92131 9.38171 -0.024228 0.009047 0.002357
8.79685 7.35550 10.74883 0.001513 0.004476 0.007262
5.54746 5.65937 8.64626 -0.003620 -0.001122 -0.001388
4.70686 7.92502 8.67680 -0.011406 -0.007137 0.003879
9.97830 6.05231 6.99008 -0.005694 -0.005439 -0.002347
7.94762 5.73116 5.71321 -0.012617 -0.002981 -0.001091
10.41063 11.78389 7.16968 0.032174 -0.017257 -0.020347
11.27550 11.57685 5.63055 -0.009736 0.031707 -0.031529
10.00051 12.81958 5.77061 -0.004266 -0.000416 0.028200
8.55239 12.03075 4.11750 -0.018475 -0.020374 -0.005342
7.80903 10.41296 4.29046 0.043805 -0.034954 -0.032452
9.43202 10.57203 3.57674 0.038962 0.033967 0.002623
6.33782 9.27102 6.38167 0.039758 0.008741 0.037932
8.55446 10.67785 6.36041 0.011640 0.003575 -0.003166
10.92789 8.09653 9.05853 -0.019923 0.003552 0.004613
10.31699 9.69678 8.60362 -0.025551 -0.000471 -0.005751
10.72781 9.34027 10.29863 -0.013063 0.016345 -0.004273
9.26685 7.70349 11.68482 0.013716 0.003613 0.012308
9.33640 6.44930 10.43040 0.006934 0.013069 0.004934
7.76366 7.05902 10.98641 0.009560 -0.001411 0.026492
8.26322 9.32112 10.02715 -0.021091 0.003929 0.010928
6.37437 5.01510 8.31341 0.017809 0.006199 -0.006960
5.43800 5.53869 9.74687 0.007816 -0.004993 -0.001694
4.61425 5.27365 8.18891 0.011988 -0.020023 0.005522
3.74609 7.63760 8.20508 -0.012294 0.000393 0.015086
4.92628 8.96181 8.38224 -0.013427 -0.002879 0.011819
4.54443 7.90820 9.77676 -0.006416 -0.009468 0.008916
10.39534 6.48077 7.91196 0.000164 -0.022428 -0.010691
10.17771 4.96231 7.01859 0.003960 -0.009138 -0.027014
10.55163 6.47176 6.13722 -0.012914 0.003503 -0.014868
8.41364 6.09843 4.77486 -0.011461 0.018301 0.000458
6.87237 5.96131 5.67453 -0.009221 -0.004642 0.003309
8.05289 4.62724 5.71967 -0.005169 0.002994 -0.023521
7.06144 9.48392 7.00001 -0.013207 -0.005311 0.000710
-----------------------------------------------------------------------------------
total drift: 0.000578 -0.000030 -0.005748
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -214.7978004857 eV
energy without entropy= -214.8234949719 energy(sigma->0) = -214.80636531
d Force = 0.5548770E-02[ 0.534E-02, 0.576E-02] d Energy = 0.5574776E-02-0.260E-04
d Force = 0.4058357E+01[ 0.408E+01, 0.403E+01] d Ewald = 0.4058352E+01 0.559E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.147E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 18.8767
eigenvalue spectrum of G is 73.2875 73.2875 45.2265 45.2265 17.0377 17.0377 2.4667 2.4667 0.9065 0.9065
1.2992 1.2992 0.7888 0.9568 0.9568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.3901745E-02 (-0.1230770E+00)
number of electron 97.9999986 magnetization
augmentation part 10.2556180 magnetization
free energy = -0.214801697369E+03 energy without entropy= -0.214827498367E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 2) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1751167E-02 (-0.2305703E-02)
number of electron 97.9999986 magnetization
augmentation part 10.2558214 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5784
0.5784
free energy = -0.214803448536E+03 energy without entropy= -0.214829241325E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 3) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.3322508E-03 (-0.1017848E-02)
number of electron 97.9999986 magnetization
augmentation part 10.2550752 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8480
1.4327 0.2633
free energy = -0.214803116285E+03 energy without entropy= -0.214829087704E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 4) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.2057933E-03 (-0.3700123E-03)
number of electron 97.9999986 magnetization
augmentation part 10.2553026 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1892
2.2851 1.0289 0.2536
free energy = -0.214802910492E+03 energy without entropy= -0.214828601049E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 5) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1169190E-03 (-0.3065899E-04)
number of electron 97.9999986 magnetization
augmentation part 10.2553195 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1757
2.3246 1.0624 1.0624 0.2535
free energy = -0.214803027411E+03 energy without entropy= -0.214828728423E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 6) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.3325548E-05 (-0.3501991E-05)
number of electron 97.9999986 magnetization
augmentation part 10.2553195 magnetization
free energy = -0.214803030737E+03 energy without entropy= -0.214828705482E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.5407 2 -71.9798 3 -72.2304 4 -72.3792 5 -58.1270
6 -58.0663 7 -58.6147 8 -58.1191 9 -58.2012 10 -58.3390
11 -58.3371 12 -58.4713 13 -58.4051 14 -41.1169 15 -40.8408
16 -40.7378 17 -40.7115 18 -41.0087 19 -40.7938 20 -43.6208
21 -41.8483 22 -41.4061 23 -41.3428 24 -41.3372 25 -41.3985
26 -41.4444 27 -41.4796 28 -41.5731 29 -41.1947 30 -40.9233
31 -40.9930 32 -41.0022 33 -41.2084 34 -40.9280 35 -41.4778
36 -41.0993 37 -40.9790 38 -40.9652 39 -41.2868 40 -41.0434
41 -79.2462
E-fermi : -3.9300 XC(G=0): -1.3410 alpha+bet : -0.6947
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3727 2.00000
2 -25.1648 2.00000
3 -25.0525 2.00000
4 -24.9676 2.00000
5 -24.9410 2.00000
6 -22.8896 2.00000
7 -21.4541 2.00000
8 -21.4151 2.00000
9 -21.1688 2.00000
10 -19.1170 2.00000
11 -16.8058 2.00000
12 -16.6699 2.00000
13 -16.6382 2.00000
14 -16.4841 2.00000
15 -14.5906 2.00000
16 -14.4743 2.00000
17 -14.0977 2.00000
18 -13.8792 2.00000
19 -12.0571 2.00000
20 -11.2145 2.00000
21 -10.9288 2.00000
22 -10.7130 2.00000
23 -10.5219 2.00000
24 -10.3843 2.00000
25 -10.2292 2.00000
26 -10.1826 2.00000
27 -10.1176 2.00000
28 -10.0448 2.00000
29 -9.9241 2.00000
30 -9.8870 2.00000
31 -9.5932 2.00000
32 -9.0716 2.00000
33 -8.7657 2.00000
34 -8.7012 2.00000
35 -8.6518 2.00000
36 -8.5547 2.00000
37 -8.3360 2.00000
38 -8.1697 2.00000
39 -8.1172 2.00000
40 -7.9806 2.00000
41 -7.9256 2.00000
42 -7.8467 2.00000
43 -7.1974 2.00000
44 -6.8454 2.00000
45 -6.3811 2.00000
46 -6.0411 2.00000
47 -4.3761 2.00709
48 -4.1066 2.01667
49 -4.0886 1.97624
50 -1.0268 -0.00000
51 -0.3347 -0.00000
52 -0.1113 -0.00000
53 0.1035 -0.00000
54 0.1957 -0.00000
55 0.3201 -0.00000
56 0.4119 -0.00000
57 0.6122 -0.00000
58 0.6902 -0.00000
59 0.7461 -0.00000
60 0.7953 -0.00000
61 0.8339 -0.00000
62 0.9020 -0.00000
63 1.0317 -0.00000
64 1.0789 -0.00000
65 1.1167 -0.00000
66 1.1567 -0.00000
67 1.2379 -0.00000
68 1.2905 -0.00000
69 1.3343 -0.00000
70 1.4162 0.00000
71 1.4792 0.00000
72 1.5779 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-24.674 0.012 0.001 0.027 0.016 7.374 -0.006 -0.001
0.012 -24.707 0.015 -0.001 -0.020 -0.006 7.390 -0.007
0.001 0.015 -24.711 0.008 -0.012 -0.001 -0.007 7.392
0.027 -0.001 0.008 -24.679 0.012 -0.013 0.001 -0.004
0.016 -0.020 -0.012 0.012 -24.674 -0.007 0.010 0.005
7.374 -0.006 -0.001 -0.013 -0.007 2.501 0.003 -0.000
-0.006 7.390 -0.007 0.001 0.010 0.003 2.495 0.003
-0.001 -0.007 7.392 -0.004 0.005 -0.000 0.003 2.496
-0.013 0.001 -0.004 7.377 -0.006 0.006 0.000 0.002
-0.007 0.010 0.005 -0.006 7.374 0.001 -0.005 -0.003
0.000 0.003 -0.000 0.001 0.002 0.001 -0.002 0.004
-0.000 -0.007 0.002 -0.003 -0.004 -0.001 0.004 -0.006
-0.001 -0.006 -0.001 0.000 -0.002 0.000 0.004 0.000
0.000 0.002 -0.006 -0.001 0.000 -0.002 -0.003 0.001
0.002 0.000 0.001 -0.005 -0.001 -0.000 -0.002 -0.002
-0.002 -0.010 -0.001 0.001 -0.004 0.001 0.006 0.000
0.001 0.003 -0.009 -0.000 0.001 -0.004 -0.005 0.001
0.002 0.001 0.002 -0.008 -0.002 -0.000 -0.004 -0.004
total augmentation occupancy for first ion, spin component: 1
2.003 -0.000 -0.000 0.000 0.000 0.018 -0.001 -0.001 0.003 0.008 0.001 -0.001 0.012 0.108 -0.086 -0.005
-0.000 2.004 0.000 -0.000 -0.000 -0.001 0.019 0.003 -0.002 -0.000 0.005 0.004 -0.068 0.011 0.108 0.043
-0.000 0.000 2.003 0.001 -0.001 -0.001 0.002 0.013 0.004 -0.002 0.001 -0.003 0.041 0.087 0.076 -0.024
0.000 -0.000 0.001 2.004 0.000 0.003 -0.002 0.004 0.017 -0.000 0.001 0.002 0.109 0.094 0.088 -0.065
0.000 -0.000 -0.001 0.000 2.003 0.008 -0.000 -0.002 -0.000 0.016 0.004 0.002 -0.029 0.077 -0.047 0.020
0.018 -0.001 -0.001 0.003 0.008 0.108 -0.007 0.005 0.015 0.069 0.000 -0.004 -0.032 0.313 -0.228 0.013
-0.001 0.019 0.002 -0.002 -0.000 -0.007 0.100 0.010 -0.011 0.014 0.042 0.000 -0.357 0.053 0.302 0.121
-0.001 0.003 0.013 0.004 -0.002 0.005 0.010 0.055 0.015 0.005 -0.010 -0.008 0.102 0.088 0.262 -0.025
0.003 -0.002 0.004 0.017 -0.000 0.015 -0.011 0.015 0.099 -0.003 0.025 -0.001 0.302 0.185 0.100 -0.089
0.008 -0.000 -0.002 -0.000 0.016 0.069 0.014 0.005 -0.003 0.099 0.023 -0.004 -0.128 0.233 -0.198 0.050
0.001 0.005 0.001 0.001 0.004 0.000 0.042 -0.010 0.025 0.023 1.713 0.094 -0.082 0.085 0.005 0.042
-0.001 0.004 -0.003 0.002 0.002 -0.004 0.000 -0.008 -0.001 -0.004 0.094 0.012 -0.013 -0.038 -0.035 0.003
0.012 -0.068 0.041 0.109 -0.029 -0.032 -0.357 0.102 0.302 -0.128 -0.082 -0.013 3.937 0.319 -0.142 -1.292
0.108 0.011 0.087 0.094 0.077 0.313 0.053 0.088 0.185 0.233 0.085 -0.038 0.319 3.380 0.141 -0.089
-0.086 0.108 0.076 0.088 -0.047 -0.228 0.302 0.262 0.100 -0.198 0.005 -0.035 -0.142 0.141 3.981 0.086
-0.005 0.043 -0.024 -0.065 0.020 0.013 0.121 -0.025 -0.089 0.050 0.042 0.003 -1.292 -0.089 0.086 0.447
-0.065 -0.008 -0.052 -0.055 -0.047 -0.093 -0.019 -0.029 -0.052 -0.076 0.003 0.012 -0.088 -0.977 -0.034 0.024
0.052 -0.065 -0.047 -0.051 0.030 0.076 -0.090 -0.077 -0.022 0.066 0.029 0.012 0.085 -0.034 -1.236 -0.038
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.14920 12.14920 12.14920
Ewald 2483.32339 2399.56202 1763.98322 719.21197 -374.63061 -108.40688
Hartree 3710.10525 3792.41469 3201.43702 642.80958 -384.46853 -170.33948
E(xc) -383.58685 -384.22823 -384.37202 0.19800 0.12847 0.20019
Local -7238.26165 -7260.91681 -6030.23852 -1359.11082 766.09585 289.48815
n-local -108.93429 -112.86749 -114.74936 0.42225 2.45204 2.64253
augment 191.34201 193.04631 192.02251 -0.39945 -0.72901 -1.27211
Kinetic 1329.18088 1356.31122 1355.46664 -2.76586 -8.84559 -12.61019
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.6820558 -4.5290853 -4.3013098 0.3656616 0.0026189 -0.2977823
in kB -2.2226618 -2.1500438 -2.0419144 0.1735866 0.0012432 -0.1413630
external PRESSURE = -2.1382067 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.102E+02 -.402E+02 -.870E+02 0.119E+02 0.397E+02 0.910E+02 -.172E+01 0.491E+00 -.405E+01 -.107E-02 -.868E-03 0.173E-02
-.728E+02 -.261E+02 0.491E+02 0.826E+02 0.535E+01 -.477E+02 -.985E+01 0.208E+02 -.137E+01 0.164E-01 0.181E-02 -.107E-01
0.225E+03 0.820E+02 0.403E+01 -.219E+03 -.797E+02 -.185E+02 -.569E+01 -.222E+01 0.144E+02 -.421E-02 -.413E-02 0.249E-02
-.827E+02 0.190E+03 0.915E+02 0.755E+02 -.191E+03 -.802E+02 0.716E+01 0.338E+00 -.112E+02 -.461E-02 -.588E-02 0.125E-02
-.148E+03 -.162E+03 -.120E+02 0.150E+03 0.165E+03 0.123E+02 -.163E+01 -.206E+01 -.264E+00 0.429E-02 0.307E-02 -.554E-02
0.368E+02 -.685E+02 0.209E+03 -.376E+02 0.691E+02 -.211E+03 0.870E+00 -.615E+00 0.247E+01 0.839E-02 0.218E-02 -.705E-02
-.518E+02 -.936E+02 -.164E+03 0.521E+02 0.935E+02 0.163E+03 -.284E+00 0.124E+00 0.458E+00 -.260E-02 0.127E-02 0.265E-02
-.204E+03 -.941E+02 -.795E+02 0.204E+03 0.943E+02 0.793E+02 -.237E+00 -.207E+00 0.198E+00 -.394E-02 0.118E-02 0.109E-02
-.416E+02 0.839E+02 -.234E+03 0.418E+02 -.839E+02 0.234E+03 -.131E+00 -.332E-01 -.212E+00 -.467E-03 0.279E-02 0.341E-02
0.137E+03 0.237E+03 -.761E+02 -.138E+03 -.240E+03 0.770E+02 0.603E+00 0.293E+01 -.920E+00 -.607E-03 -.492E-03 0.118E-02
0.256E+03 -.933E+02 -.795E+02 -.258E+03 0.951E+02 0.805E+02 0.235E+01 -.181E+01 -.976E+00 -.440E-02 -.352E-02 0.366E-02
-.244E+03 0.130E+03 0.411E+02 0.247E+03 -.131E+03 -.416E+02 -.313E+01 0.631E+00 0.451E+00 -.139E-02 -.193E-02 -.132E-02
0.481E+02 0.164E+03 0.229E+03 -.491E+02 -.165E+03 -.232E+03 0.107E+01 0.132E+01 0.286E+01 -.247E-02 0.990E-03 0.125E-02
-.321E+02 -.334E+02 -.586E+02 0.329E+02 0.334E+02 0.640E+02 -.680E+00 -.148E-01 -.546E+01 0.406E-03 0.572E-03 -.449E-03
-.794E+02 -.117E+02 0.278E+02 0.843E+02 0.107E+02 -.301E+02 -.490E+01 0.103E+01 0.220E+01 -.859E-03 0.517E-03 -.219E-03
-.450E+01 -.813E+02 0.151E+02 0.314E+01 0.862E+02 -.165E+02 0.136E+01 -.486E+01 0.140E+01 0.102E-02 -.517E-03 -.588E-03
0.190E+02 -.711E+02 0.436E+02 -.200E+02 0.762E+02 -.447E+02 0.102E+01 -.502E+01 0.114E+01 0.114E-02 0.228E-03 -.919E-03
0.574E+02 0.112E+02 0.463E+02 -.621E+02 -.140E+02 -.467E+02 0.476E+01 0.279E+01 0.385E+00 -.319E-03 -.140E-03 -.104E-02
-.371E+02 0.106E+02 0.748E+02 0.405E+02 -.125E+02 -.787E+02 -.333E+01 0.193E+01 0.388E+01 0.207E-03 0.584E-03 0.843E-04
0.978E+02 -.169E+02 0.870E+02 -.104E+03 0.153E+02 -.922E+02 0.601E+01 0.156E+01 0.516E+01 -.105E-02 -.751E-03 -.306E-03
0.404E+02 -.284E+02 -.337E+02 -.458E+02 0.273E+02 0.385E+02 0.543E+01 0.106E+01 -.476E+01 -.786E-03 -.279E-03 0.131E-02
-.811E+02 0.305E+02 -.143E+01 0.844E+02 -.345E+02 -.177E+00 -.332E+01 0.404E+01 0.161E+01 0.243E-03 -.739E-03 -.829E-04
-.427E+02 -.599E+02 0.182E+02 0.429E+02 0.638E+02 -.221E+02 -.263E+00 -.389E+01 0.393E+01 -.312E-03 0.166E-03 0.279E-03
-.561E+02 -.394E+02 -.655E+02 0.583E+02 0.415E+02 0.700E+02 -.225E+01 -.206E+01 -.443E+01 -.168E-03 0.290E-03 0.913E-03
-.318E+02 -.803E+01 -.871E+02 0.341E+02 0.970E+01 0.917E+02 -.230E+01 -.167E+01 -.460E+01 -.594E-03 -.134E-03 -.484E-03
-.443E+02 0.713E+02 -.298E+02 0.470E+02 -.758E+02 0.283E+02 -.267E+01 0.452E+01 0.152E+01 -.135E-03 0.363E-03 0.571E-03
0.483E+02 0.293E+02 -.657E+02 -.534E+02 -.309E+02 0.670E+02 0.512E+01 0.152E+01 -.126E+01 0.287E-03 0.501E-03 0.190E-03
0.275E+02 -.773E+02 -.604E+02 -.304E+02 0.816E+02 0.621E+02 0.290E+01 -.433E+01 -.171E+01 0.166E-03 -.605E-03 0.224E-03
-.142E+02 0.856E+02 0.189E+01 0.184E+02 -.889E+02 -.359E+01 -.418E+01 0.330E+01 0.169E+01 -.555E-03 0.301E-03 0.220E-03
0.300E+02 0.439E+02 -.789E+02 -.305E+02 -.445E+02 0.841E+02 0.523E+00 0.608E+00 -.521E+01 -.156E-03 0.148E-03 -.366E-03
0.760E+02 0.567E+02 0.185E+02 -.805E+02 -.586E+02 -.207E+02 0.450E+01 0.190E+01 0.222E+01 0.176E-03 0.299E-03 0.331E-03
0.922E+02 0.463E+01 0.193E+02 -.969E+02 -.599E+01 -.216E+02 0.466E+01 0.136E+01 0.229E+01 -.526E-04 -.222E-03 0.665E-03
0.452E+02 -.767E+02 -.666E+00 -.441E+02 0.820E+02 -.806E+00 -.106E+01 -.530E+01 0.148E+01 -.477E-03 0.126E-03 0.341E-03
0.495E+02 -.125E+02 -.798E+02 -.503E+02 0.124E+02 0.851E+02 0.795E+00 0.618E-01 -.521E+01 -.430E-03 -.271E-03 -.148E-03
-.726E+02 0.110E+02 -.405E+02 0.748E+02 -.895E+01 0.451E+02 -.221E+01 -.211E+01 -.463E+01 0.460E-04 -.908E-04 0.227E-03
-.468E+02 0.851E+02 0.296E+01 0.478E+02 -.904E+02 -.284E+01 -.999E+00 0.527E+01 -.146E+00 -.152E-03 -.267E-03 -.138E-03
-.717E+02 -.237E+01 0.603E+02 0.744E+02 0.442E+01 -.644E+02 -.277E+01 -.205E+01 0.411E+01 -.256E-04 -.475E-03 -.730E-04
-.212E+02 0.502E+01 0.912E+02 0.234E+02 -.322E+01 -.957E+02 -.222E+01 -.178E+01 0.452E+01 -.479E-03 -.290E-03 0.296E-03
0.703E+02 0.219E+02 0.519E+02 -.758E+02 -.208E+02 -.521E+02 0.546E+01 -.110E+01 0.237E+00 0.589E-03 -.969E-04 0.114E-03
0.134E+00 0.906E+02 0.320E+02 0.340E+00 -.959E+02 -.320E+02 -.478E+00 0.534E+01 -.136E-02 -.158E-03 0.350E-03 0.155E-03
0.158E+03 -.344E+03 0.132E+03 -.136E+03 0.370E+03 -.117E+03 -.216E+02 -.257E+02 -.148E+02 0.100E-02 -.669E-02 0.107E-01
-----------------------------------------------------------------------------------------------
0.233E+02 0.397E+01 0.126E+02 0.853E-13 0.171E-12 -.114E-12 -.233E+02 -.396E+01 -.126E+02 0.193E-02 -.106E-01 0.593E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.65370 7.79200 7.96347 -0.007601 -0.008429 0.014227
9.32516 10.78045 5.68404 0.017466 0.004481 -0.017685
5.76670 7.03312 8.24372 -0.000887 -0.001901 -0.006643
8.55019 6.29880 6.90238 -0.003681 -0.010478 0.012785
10.29030 11.78978 6.07317 -0.005822 0.012086 0.000939
8.76537 10.96402 4.35655 0.011101 -0.015220 0.003032
8.84724 8.45363 9.68551 -0.012623 0.004887 0.014897
10.27146 8.92221 9.38153 -0.022185 0.009958 -0.001138
8.79724 7.35608 10.75214 0.007027 0.008178 0.011319
5.54767 5.65764 8.64692 0.000586 -0.009007 -0.000097
4.70409 7.92225 8.67902 -0.012789 -0.007415 0.014924
9.97680 6.05179 6.98887 -0.015651 -0.022103 -0.024674
7.94515 5.73202 5.71298 -0.012605 0.000687 -0.001194
10.41791 11.78305 7.16626 0.033095 -0.018691 -0.010599
11.27741 11.58610 5.62345 0.007796 0.028114 -0.038034
9.99709 12.82114 5.77298 -0.005432 0.016788 0.023924
8.55222 12.03035 4.11909 -0.023335 0.001466 -0.012945
7.81889 10.40751 4.28448 0.051231 -0.029319 -0.029963
9.44114 10.58010 3.57337 0.049625 0.028708 -0.008218
6.33804 9.27178 6.38569 0.015228 0.002380 0.015252
8.56129 10.67777 6.35718 0.009654 -0.001588 -0.006545
10.92347 8.09732 9.05857 -0.018166 0.003763 0.004399
10.31077 9.69647 8.60209 -0.025278 -0.001311 -0.005486
10.72483 9.34307 10.29681 -0.013979 0.016069 -0.001434
9.26969 7.70500 11.68676 0.011766 0.003912 0.007429
9.33732 6.45078 10.43245 0.008086 0.008637 0.005795
7.76551 7.05803 10.99334 0.004597 -0.001116 0.024196
8.25866 9.32053 10.02859 -0.019371 0.001153 0.012361
6.37652 5.01566 8.31387 0.011331 0.006620 -0.005016
5.43905 5.53692 9.74753 0.005924 -0.006996 0.000751
4.61547 5.26963 8.18978 0.008320 -0.022022 0.004719
3.74330 7.63488 8.20755 -0.015069 -0.000263 0.014321
4.92246 8.95963 8.38602 -0.011237 -0.001061 0.009883
4.54243 7.90368 9.77929 -0.007245 -0.008156 0.003282
10.39509 6.47921 7.91003 0.004574 -0.015130 0.003528
10.17836 4.96181 7.01485 0.000537 -0.000235 -0.025834
10.54739 6.47328 6.13499 -0.015157 0.004295 -0.009966
8.41123 6.10250 4.77586 -0.012247 0.019067 0.002462
6.86995 5.96240 5.67518 -0.010048 -0.005315 0.002757
8.05038 4.62813 5.71534 -0.004212 0.002021 -0.020814
7.06214 9.48300 7.00295 0.016676 0.002485 0.019103
-----------------------------------------------------------------------------------
total drift: -0.001645 -0.002010 -0.007484
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -214.8030307365 eV
energy without entropy= -214.8287054816 energy(sigma->0) = -214.81158898
d Force = 0.5187831E-02[ 0.501E-02, 0.537E-02] d Energy = 0.5230251E-02-0.424E-04
d Force = 0.3699290E+01[ 0.372E+01, 0.368E+01] d Ewald = 0.3699283E+01 0.746E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.128E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 16.6784
eigenvalue spectrum of G is 59.4332 59.4332 42.5211 42.5211 16.8639 16.8639 2.5225 2.5225 0.9475 0.9475
1.3091 1.3091 0.9817 0.9817 1.0179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.3390174E-02 (-0.1475718E+00)
number of electron 97.9999983 magnetization
augmentation part 10.2547718 magnetization
free energy = -0.214806417585E+03 energy without entropy= -0.214832192724E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 2) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1829577E-02 (-0.2510827E-02)
number of electron 97.9999983 magnetization
augmentation part 10.2548649 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7988
0.7988
free energy = -0.214808247161E+03 energy without entropy= -0.214833943601E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 3) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1242387E-03 (-0.1241094E-02)
number of electron 97.9999983 magnetization
augmentation part 10.2541799 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8349
1.3974 0.2724
free energy = -0.214808371400E+03 energy without entropy= -0.214834626851E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 4) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.5585481E-03 (-0.6939695E-03)
number of electron 97.9999983 magnetization
augmentation part 10.2546294 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1850
2.2741 1.0331 0.2479
free energy = -0.214807812852E+03 energy without entropy= -0.214833560410E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 5) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1844950E-03 (-0.4450063E-04)
number of electron 97.9999983 magnetization
augmentation part 10.2546718 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1631
2.3066 1.0488 1.0488 0.2483
free energy = -0.214807997347E+03 energy without entropy= -0.214833766552E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 6) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.2347278E-05 (-0.5042551E-05)
number of electron 97.9999983 magnetization
augmentation part 10.2546718 magnetization
free energy = -0.214807999694E+03 energy without entropy= -0.214833739617E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.5413 2 -71.9820 3 -72.2359 4 -72.3794 5 -58.1280
6 -58.0667 7 -58.6145 8 -58.1191 9 -58.2014 10 -58.3410
11 -58.3423 12 -58.4708 13 -58.4050 14 -41.1178 15 -40.8373
16 -40.7349 17 -40.7039 18 -41.0106 19 -40.7883 20 -43.6147
21 -41.8536 22 -41.4050 23 -41.3420 24 -41.3362 25 -41.3978
26 -41.4450 27 -41.4782 28 -41.5726 29 -41.1941 30 -40.9271
31 -40.9975 32 -41.0061 33 -41.2118 34 -40.9322 35 -41.4720
36 -41.1008 37 -40.9788 38 -40.9657 39 -41.2898 40 -41.0418
41 -79.2457
E-fermi : -3.9342 XC(G=0): -1.3413 alpha+bet : -0.6947
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3731 2.00000
2 -25.1654 2.00000
3 -25.0527 2.00000
4 -24.9681 2.00000
5 -24.9417 2.00000
6 -22.8862 2.00000
7 -21.4571 2.00000
8 -21.4150 2.00000
9 -21.1708 2.00000
10 -19.1171 2.00000
11 -16.8046 2.00000
12 -16.6727 2.00000
13 -16.6375 2.00000
14 -16.4807 2.00000
15 -14.5915 2.00000
16 -14.4738 2.00000
17 -14.1001 2.00000
18 -13.8794 2.00000
19 -12.0566 2.00000
20 -11.2139 2.00000
21 -10.9276 2.00000
22 -10.7145 2.00000
23 -10.5220 2.00000
24 -10.3826 2.00000
25 -10.2299 2.00000
26 -10.1835 2.00000
27 -10.1186 2.00000
28 -10.0467 2.00000
29 -9.9227 2.00000
30 -9.8850 2.00000
31 -9.5925 2.00000
32 -9.0709 2.00000
33 -8.7655 2.00000
34 -8.7003 2.00000
35 -8.6559 2.00000
36 -8.5495 2.00000
37 -8.3346 2.00000
38 -8.1705 2.00000
39 -8.1167 2.00000
40 -7.9807 2.00000
41 -7.9252 2.00000
42 -7.8453 2.00000
43 -7.1993 2.00000
44 -6.8466 2.00000
45 -6.3837 2.00000
46 -6.0406 2.00000
47 -4.3782 2.00737
48 -4.1103 2.01582
49 -4.0929 1.97682
50 -1.0268 -0.00000
51 -0.3342 -0.00000
52 -0.1134 -0.00000
53 0.1029 -0.00000
54 0.1965 -0.00000
55 0.3211 -0.00000
56 0.4119 -0.00000
57 0.6122 -0.00000
58 0.6888 -0.00000
59 0.7475 -0.00000
60 0.7948 -0.00000
61 0.8329 -0.00000
62 0.9014 -0.00000
63 1.0328 -0.00000
64 1.0794 -0.00000
65 1.1154 -0.00000
66 1.1576 -0.00000
67 1.2370 -0.00000
68 1.2914 -0.00000
69 1.3339 -0.00000
70 1.4156 0.00000
71 1.4793 0.00000
72 1.5766 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-24.674 0.012 0.001 0.027 0.016 7.374 -0.006 -0.001
0.012 -24.707 0.015 -0.001 -0.020 -0.006 7.390 -0.007
0.001 0.015 -24.711 0.008 -0.012 -0.001 -0.007 7.392
0.027 -0.001 0.008 -24.680 0.012 -0.013 0.001 -0.004
0.016 -0.020 -0.012 0.012 -24.674 -0.007 0.010 0.005
7.374 -0.006 -0.001 -0.013 -0.007 2.501 0.003 -0.000
-0.006 7.390 -0.007 0.001 0.010 0.003 2.495 0.003
-0.001 -0.007 7.392 -0.004 0.005 -0.000 0.003 2.496
-0.013 0.001 -0.004 7.377 -0.006 0.006 0.000 0.002
-0.007 0.010 0.005 -0.006 7.374 0.001 -0.005 -0.003
0.000 0.003 -0.000 0.001 0.002 0.001 -0.002 0.004
-0.000 -0.007 0.002 -0.003 -0.004 -0.001 0.004 -0.006
-0.001 -0.006 -0.001 0.000 -0.002 0.000 0.004 0.000
0.000 0.002 -0.006 -0.001 0.000 -0.002 -0.003 0.001
0.002 0.000 0.001 -0.005 -0.001 -0.000 -0.002 -0.002
-0.002 -0.010 -0.001 0.001 -0.004 0.001 0.006 0.000
0.001 0.003 -0.009 -0.001 0.001 -0.004 -0.005 0.001
0.002 0.001 0.002 -0.008 -0.002 -0.000 -0.004 -0.004
total augmentation occupancy for first ion, spin component: 1
2.003 -0.000 -0.000 0.000 0.000 0.018 -0.001 -0.001 0.003 0.008 0.001 -0.001 0.013 0.108 -0.086 -0.006
-0.000 2.004 0.000 -0.000 -0.000 -0.001 0.019 0.003 -0.002 -0.000 0.005 0.004 -0.069 0.011 0.108 0.043
-0.000 0.000 2.003 0.001 -0.001 -0.001 0.002 0.013 0.004 -0.002 0.001 -0.003 0.040 0.086 0.076 -0.023
0.000 -0.000 0.001 2.004 0.000 0.003 -0.002 0.004 0.017 -0.000 0.001 0.002 0.109 0.094 0.088 -0.065
0.000 -0.000 -0.001 0.000 2.003 0.008 -0.000 -0.002 -0.000 0.016 0.004 0.002 -0.029 0.077 -0.047 0.020
0.018 -0.001 -0.001 0.003 0.008 0.107 -0.007 0.005 0.015 0.069 0.000 -0.004 -0.032 0.312 -0.229 0.013
-0.001 0.019 0.002 -0.002 -0.000 -0.007 0.100 0.010 -0.011 0.015 0.042 0.000 -0.358 0.054 0.302 0.121
-0.001 0.003 0.013 0.004 -0.002 0.005 0.010 0.055 0.015 0.005 -0.010 -0.008 0.102 0.088 0.262 -0.025
0.003 -0.002 0.004 0.017 -0.000 0.015 -0.011 0.015 0.099 -0.003 0.025 -0.001 0.302 0.186 0.100 -0.089
0.008 -0.000 -0.002 -0.000 0.016 0.069 0.015 0.005 -0.003 0.100 0.023 -0.005 -0.129 0.233 -0.198 0.050
0.001 0.005 0.001 0.001 0.004 0.000 0.042 -0.010 0.025 0.023 1.713 0.094 -0.082 0.085 0.005 0.042
-0.001 0.004 -0.003 0.002 0.002 -0.004 0.000 -0.008 -0.001 -0.005 0.094 0.012 -0.013 -0.038 -0.035 0.003
0.013 -0.069 0.040 0.109 -0.029 -0.032 -0.358 0.102 0.302 -0.129 -0.082 -0.013 3.937 0.319 -0.138 -1.292
0.108 0.011 0.086 0.094 0.077 0.312 0.054 0.088 0.186 0.233 0.085 -0.038 0.319 3.381 0.140 -0.089
-0.086 0.108 0.076 0.088 -0.047 -0.229 0.302 0.262 0.100 -0.198 0.005 -0.035 -0.138 0.140 3.979 0.084
-0.006 0.043 -0.023 -0.065 0.020 0.013 0.121 -0.025 -0.089 0.050 0.042 0.003 -1.292 -0.089 0.084 0.447
-0.065 -0.008 -0.051 -0.055 -0.047 -0.093 -0.019 -0.029 -0.052 -0.076 0.003 0.012 -0.088 -0.977 -0.034 0.024
0.052 -0.065 -0.046 -0.051 0.030 0.076 -0.090 -0.077 -0.022 0.067 0.029 0.012 0.084 -0.033 -1.235 -0.038
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.14920 12.14920 12.14920
Ewald 2480.49470 2395.83134 1765.87053 722.05892 -372.66825 -110.98618
Hartree 3707.36743 3788.87842 3202.99592 645.30361 -382.53942 -172.53381
E(xc) -383.57581 -384.21608 -384.35936 0.19752 0.12770 0.19962
Local -7232.62450 -7253.70165 -6033.75134 -1364.41132 762.09800 294.22980
n-local -108.91782 -112.83072 -114.70379 0.43832 2.45252 2.62658
augment 191.33178 193.04530 192.02369 -0.40252 -0.72412 -1.26827
Kinetic 1329.06576 1356.25344 1355.43104 -2.82921 -8.75678 -12.53857
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.7092546 -4.5907518 -4.3440992 0.3553186 -0.0103410 -0.2708265
in kB -2.2355736 -2.1793180 -2.0622273 0.1686766 -0.0049091 -0.1285665
external PRESSURE = -2.1590397 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.946E+01 -.400E+02 -.876E+02 0.112E+02 0.396E+02 0.916E+02 -.172E+01 0.479E+00 -.405E+01 -.268E-02 -.485E-02 0.477E-03
-.733E+02 -.250E+02 0.489E+02 0.833E+02 0.426E+01 -.476E+02 -.998E+01 0.208E+02 -.132E+01 0.169E-01 0.179E-02 -.111E-01
0.225E+03 0.817E+02 0.426E+01 -.220E+03 -.795E+02 -.187E+02 -.568E+01 -.224E+01 0.145E+02 -.339E-02 -.486E-02 0.382E-02
-.825E+02 0.191E+03 0.911E+02 0.753E+02 -.191E+03 -.798E+02 0.717E+01 0.432E+00 -.113E+02 -.556E-02 -.344E-02 0.152E-02
-.148E+03 -.163E+03 -.122E+02 0.149E+03 0.165E+03 0.124E+02 -.161E+01 -.207E+01 -.276E+00 0.566E-02 0.410E-02 -.537E-02
0.368E+02 -.684E+02 0.208E+03 -.377E+02 0.690E+02 -.211E+03 0.886E+00 -.610E+00 0.245E+01 0.791E-02 0.167E-02 -.759E-02
-.515E+02 -.936E+02 -.164E+03 0.518E+02 0.935E+02 0.163E+03 -.279E+00 0.119E+00 0.450E+00 -.346E-02 0.807E-03 0.244E-02
-.204E+03 -.943E+02 -.793E+02 0.204E+03 0.945E+02 0.791E+02 -.235E+00 -.209E+00 0.196E+00 -.452E-02 0.925E-03 0.830E-03
-.418E+02 0.838E+02 -.234E+03 0.419E+02 -.837E+02 0.234E+03 -.133E+00 -.367E-01 -.206E+00 -.123E-02 0.292E-02 0.296E-02
0.137E+03 0.237E+03 -.761E+02 -.137E+03 -.240E+03 0.770E+02 0.607E+00 0.293E+01 -.923E+00 -.168E-02 -.141E-02 0.224E-02
0.256E+03 -.932E+02 -.795E+02 -.258E+03 0.950E+02 0.805E+02 0.235E+01 -.179E+01 -.984E+00 -.583E-02 -.442E-02 0.492E-02
-.244E+03 0.130E+03 0.414E+02 0.247E+03 -.131E+03 -.419E+02 -.313E+01 0.636E+00 0.472E+00 -.277E-02 -.104E-02 -.143E-02
0.481E+02 0.163E+03 0.229E+03 -.492E+02 -.165E+03 -.232E+03 0.108E+01 0.130E+01 0.287E+01 -.378E-02 0.232E-02 0.179E-02
-.323E+02 -.332E+02 -.585E+02 0.331E+02 0.331E+02 0.640E+02 -.701E+00 -.328E-03 -.547E+01 0.692E-03 0.715E-03 0.317E-03
-.793E+02 -.121E+02 0.280E+02 0.842E+02 0.111E+02 -.302E+02 -.489E+01 0.991E+00 0.222E+01 -.204E-03 0.594E-03 -.327E-03
-.409E+01 -.813E+02 0.148E+02 0.270E+01 0.861E+02 -.162E+02 0.139E+01 -.486E+01 0.138E+01 0.120E-02 0.118E-03 -.612E-03
0.193E+02 -.711E+02 0.433E+02 -.204E+02 0.761E+02 -.445E+02 0.105E+01 -.501E+01 0.112E+01 0.888E-03 0.818E-03 -.123E-02
0.571E+02 0.115E+02 0.463E+02 -.619E+02 -.144E+02 -.467E+02 0.475E+01 0.282E+01 0.401E+00 -.110E-02 -.627E-03 -.117E-02
-.373E+02 0.102E+02 0.748E+02 0.406E+02 -.121E+02 -.786E+02 -.333E+01 0.189E+01 0.388E+01 0.524E-03 0.268E-03 -.482E-03
0.979E+02 -.171E+02 0.867E+02 -.104E+03 0.156E+02 -.918E+02 0.603E+01 0.154E+01 0.513E+01 -.127E-02 -.116E-02 -.164E-03
0.404E+02 -.280E+02 -.337E+02 -.458E+02 0.269E+02 0.385E+02 0.543E+01 0.107E+01 -.476E+01 -.128E-02 -.609E-03 0.182E-02
-.811E+02 0.304E+02 -.140E+01 0.844E+02 -.344E+02 -.202E+00 -.332E+01 0.404E+01 0.161E+01 0.159E-03 -.789E-03 -.958E-04
-.425E+02 -.599E+02 0.182E+02 0.428E+02 0.638E+02 -.222E+02 -.253E+00 -.388E+01 0.394E+01 -.359E-03 -.456E-04 0.469E-03
-.561E+02 -.395E+02 -.654E+02 0.584E+02 0.416E+02 0.698E+02 -.226E+01 -.207E+01 -.442E+01 -.198E-03 0.263E-03 0.944E-03
-.319E+02 -.809E+01 -.870E+02 0.342E+02 0.976E+01 0.916E+02 -.231E+01 -.167E+01 -.459E+01 -.725E-03 -.147E-03 -.593E-03
-.444E+02 0.712E+02 -.298E+02 0.471E+02 -.757E+02 0.283E+02 -.267E+01 0.452E+01 0.152E+01 -.311E-03 0.373E-03 0.481E-03
0.482E+02 0.294E+02 -.658E+02 -.533E+02 -.309E+02 0.671E+02 0.511E+01 0.152E+01 -.128E+01 0.110E-03 0.495E-03 0.710E-05
0.276E+02 -.773E+02 -.603E+02 -.305E+02 0.816E+02 0.621E+02 0.290E+01 -.433E+01 -.171E+01 0.311E-04 -.802E-03 0.180E-03
-.143E+02 0.856E+02 0.189E+01 0.185E+02 -.889E+02 -.358E+01 -.418E+01 0.329E+01 0.169E+01 -.941E-03 0.504E-03 0.412E-03
0.299E+02 0.439E+02 -.789E+02 -.304E+02 -.445E+02 0.841E+02 0.520E+00 0.610E+00 -.521E+01 -.289E-03 0.262E-03 -.751E-03
0.759E+02 0.568E+02 0.185E+02 -.804E+02 -.587E+02 -.207E+02 0.450E+01 0.192E+01 0.223E+01 0.406E-03 0.478E-03 0.644E-03
0.922E+02 0.466E+01 0.193E+02 -.969E+02 -.602E+01 -.216E+02 0.466E+01 0.136E+01 0.229E+01 0.207E-04 -.334E-03 0.824E-03
0.451E+02 -.767E+02 -.714E+00 -.441E+02 0.820E+02 -.748E+00 -.105E+01 -.530E+01 0.147E+01 -.521E-03 0.146E-03 0.355E-03
0.495E+02 -.123E+02 -.798E+02 -.503E+02 0.123E+02 0.850E+02 0.794E+00 0.692E-01 -.521E+01 -.447E-03 -.460E-03 -.254E-03
-.726E+02 0.110E+02 -.404E+02 0.749E+02 -.892E+01 0.450E+02 -.221E+01 -.210E+01 -.462E+01 -.189E-03 -.328E-04 0.222E-03
-.469E+02 0.850E+02 0.307E+01 0.479E+02 -.903E+02 -.296E+01 -.101E+01 0.527E+01 -.141E+00 -.290E-03 -.223E-03 -.109E-03
-.716E+02 -.250E+01 0.603E+02 0.743E+02 0.456E+01 -.645E+02 -.276E+01 -.206E+01 0.411E+01 -.233E-03 -.480E-03 0.363E-04
-.211E+02 0.483E+01 0.911E+02 0.234E+02 -.302E+01 -.956E+02 -.222E+01 -.179E+01 0.451E+01 -.764E-03 -.290E-03 0.600E-03
0.704E+02 0.218E+02 0.519E+02 -.758E+02 -.207E+02 -.521E+02 0.547E+01 -.111E+01 0.234E+00 0.685E-03 0.281E-04 0.348E-03
0.155E+00 0.905E+02 0.322E+02 0.318E+00 -.958E+02 -.323E+02 -.477E+00 0.534E+01 0.157E-01 -.369E-03 0.594E-03 0.228E-03
0.157E+03 -.344E+03 0.133E+03 -.135E+03 0.370E+03 -.118E+03 -.217E+02 -.257E+02 -.147E+02 0.275E-02 -.104E-01 0.104E-01
-----------------------------------------------------------------------------------------------
0.235E+02 0.388E+01 0.125E+02 0.114E-12 -.227E-12 -.568E-13 -.234E+02 -.385E+01 -.125E+02 -.645E-02 -.162E-01 0.805E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.65117 7.78964 7.96616 0.009671 0.008673 0.002709
9.33331 10.77954 5.68021 0.026873 0.011007 -0.006534
5.76413 7.03076 8.24539 -0.005905 -0.009076 -0.003282
8.54748 6.29686 6.90397 -0.009933 -0.016408 -0.000344
10.29438 11.79303 6.07003 0.005147 0.012165 -0.013910
8.77218 10.96469 4.35395 0.024154 0.002459 -0.028243
8.84420 8.45342 9.68792 -0.013657 0.002561 0.012061
10.26730 8.92318 9.38098 -0.019214 0.009510 -0.001832
8.79760 7.35664 10.75530 0.001187 0.006036 0.018581
5.54723 5.65464 8.64840 0.016053 -0.007624 -0.005532
4.70074 7.91822 8.68209 -0.012808 0.002231 0.011513
9.97458 6.05188 6.98735 -0.005353 -0.005259 -0.003191
7.94212 5.73349 5.71251 0.001277 -0.004904 0.007472
10.42603 11.78340 7.16244 0.031813 -0.020159 -0.006257
11.28151 11.59635 5.61585 -0.010420 0.028895 -0.029921
9.99452 12.82401 5.77397 -0.003870 0.007882 0.027070
8.55286 12.03131 4.12024 -0.021610 -0.015833 -0.008814
7.82934 10.40313 4.27899 0.042126 -0.035491 -0.028052
9.45081 10.58833 3.56867 0.037587 0.033115 0.007526
6.33695 9.27194 6.38992 0.029655 0.008134 0.025265
8.57003 10.67507 6.35364 0.003385 -0.003596 -0.002050
10.91949 8.09832 9.05793 -0.019824 0.006264 0.005802
10.30450 9.69630 8.60023 -0.025342 -0.002392 -0.003993
10.72225 9.34588 10.29472 -0.016289 0.014791 -0.002192
9.27201 7.70620 11.68876 0.011372 0.004705 0.005607
9.33777 6.45181 10.43463 0.008644 0.006453 0.006675
7.76670 7.05749 10.99953 0.009121 0.000843 0.021229
8.25471 9.31997 10.03043 -0.018426 -0.000591 0.013630
6.37785 5.01467 8.31506 0.003834 0.008256 -0.001836
5.43917 5.53360 9.74894 0.004810 -0.007129 0.002599
4.61615 5.26475 8.19119 0.002558 -0.022612 0.002435
3.74013 7.63080 8.21041 -0.015660 -0.001611 0.013712
4.91803 8.95651 8.39049 -0.012387 -0.008154 0.011590
4.53921 7.89808 9.78232 -0.006299 -0.008470 0.004250
10.39385 6.47953 7.90863 -0.000846 -0.022914 -0.009685
10.17867 4.96262 7.01219 -0.001622 -0.008015 -0.026903
10.54301 6.47564 6.13323 -0.015455 0.004091 -0.011758
8.40849 6.10666 4.77656 -0.013203 0.019576 0.004331
6.86729 5.96412 5.67537 -0.020438 -0.003549 0.002991
8.04720 4.62937 5.71137 -0.004434 0.009102 -0.018570
7.06414 9.48169 7.00468 0.003730 -0.002963 0.005853
-----------------------------------------------------------------------------------
total drift: 0.006083 0.008041 -0.018019
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -214.8079996942 eV
energy without entropy= -214.8337396165 energy(sigma->0) = -214.81657967
d Force = 0.4911810E-02[ 0.473E-02, 0.509E-02] d Energy = 0.4968958E-02-0.571E-04
d Force = 0.4672065E+01[ 0.469E+01, 0.465E+01] d Ewald = 0.4672068E+01-0.345E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.126E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 18.2212
eigenvalue spectrum of G is 66.7409 66.7409 43.0228 43.0228 19.8588 19.8588 2.8832 2.8832 1.0188 1.0188
1.3749 1.3749 1.2515 1.2515 1.0167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.3719561E-02 (-0.4967092E+00)
number of electron 97.9999978 magnetization
augmentation part 10.2537479 magnetization
free energy = -0.214811716908E+03 energy without entropy= -0.214837755993E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 2) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.6455637E-02 (-0.8820788E-02)
number of electron 97.9999978 magnetization
augmentation part 10.2542736 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6981
0.6981
free energy = -0.214818172545E+03 energy without entropy= -0.214844252397E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 3) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.3461680E-03 (-0.4405407E-02)
number of electron 97.9999978 magnetization
augmentation part 10.2529787 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8388
1.3990 0.2787
free energy = -0.214817826377E+03 energy without entropy= -0.214844948758E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 4) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.1541821E-02 (-0.1786645E-02)
number of electron 97.9999978 magnetization
augmentation part 10.2535113 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1865
2.2659 1.0356 0.2580
free energy = -0.214816284556E+03 energy without entropy= -0.214842144763E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 5) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.4462299E-03 (-0.1432557E-03)
number of electron 97.9999978 magnetization
augmentation part 10.2534686 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1722
2.3108 1.0600 1.0600 0.2581
free energy = -0.214816730786E+03 energy without entropy= -0.214842617000E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 6) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.9141546E-05 (-0.1611300E-04)
number of electron 97.9999978 magnetization
augmentation part 10.2535502 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1853
2.3590 0.2581 1.2537 1.2537 0.8024
free energy = -0.214816739928E+03 energy without entropy= -0.214842552708E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 7) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.4896274E-05 (-0.2876703E-05)
number of electron 97.9999978 magnetization
augmentation part 10.2535502 magnetization
free energy = -0.214816744824E+03 energy without entropy= -0.214842533305E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.5444 2 -71.9800 3 -72.2410 4 -72.3831 5 -58.1259
6 -58.0633 7 -58.6166 8 -58.1186 9 -58.2026 10 -58.3458
11 -58.3520 12 -58.4708 13 -58.4067 14 -41.1083 15 -40.8362
16 -40.7302 17 -40.6946 18 -41.0032 19 -40.7905 20 -43.6168
21 -41.8543 22 -41.4048 23 -41.3436 24 -41.3359 25 -41.3992
26 -41.4437 27 -41.4798 28 -41.5723 29 -41.2017 30 -40.9309
31 -40.9980 32 -41.0137 33 -41.2265 34 -40.9421 35 -41.4744
36 -41.0995 37 -40.9783 38 -40.9654 39 -41.2858 40 -41.0438
41 -79.2478
E-fermi : -3.9402 XC(G=0): -1.3415 alpha+bet : -0.6947
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3772 2.00000
2 -25.1680 2.00000
3 -25.0551 2.00000
4 -24.9711 2.00000
5 -24.9452 2.00000
6 -22.8869 2.00000
7 -21.4552 2.00000
8 -21.4166 2.00000
9 -21.1737 2.00000
10 -19.1181 2.00000
11 -16.8042 2.00000
12 -16.6792 2.00000
13 -16.6373 2.00000
14 -16.4698 2.00000
15 -14.5929 2.00000
16 -14.4717 2.00000
17 -14.1041 2.00000
18 -13.8808 2.00000
19 -12.0580 2.00000
20 -11.2059 2.00000
21 -10.9266 2.00000
22 -10.7202 2.00000
23 -10.5231 2.00000
24 -10.3823 2.00000
25 -10.2320 2.00000
26 -10.1859 2.00000
27 -10.1210 2.00000
28 -10.0506 2.00000
29 -9.9207 2.00000
30 -9.8760 2.00000
31 -9.5917 2.00000
32 -9.0706 2.00000
33 -8.7660 2.00000
34 -8.7001 2.00000
35 -8.6608 2.00000
36 -8.5426 2.00000
37 -8.3341 2.00000
38 -8.1775 2.00000
39 -8.1171 2.00000
40 -7.9799 2.00000
41 -7.9215 2.00000
42 -7.8381 2.00000
43 -7.2030 2.00000
44 -6.8489 2.00000
45 -6.3915 2.00000
46 -6.0424 2.00000
47 -4.3823 2.00763
48 -4.1155 2.01426
49 -4.0994 1.97811
50 -1.0286 -0.00000
51 -0.3334 -0.00000
52 -0.1160 -0.00000
53 0.1021 -0.00000
54 0.1961 -0.00000
55 0.3210 -0.00000
56 0.4140 -0.00000
57 0.6126 -0.00000
58 0.6877 -0.00000
59 0.7490 -0.00000
60 0.7941 -0.00000
61 0.8311 -0.00000
62 0.9002 -0.00000
63 1.0333 -0.00000
64 1.0786 -0.00000
65 1.1154 -0.00000
66 1.1581 -0.00000
67 1.2349 -0.00000
68 1.2898 -0.00000
69 1.3344 -0.00000
70 1.4148 0.00000
71 1.4790 0.00000
72 1.5757 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-24.678 0.012 0.001 0.027 0.016 7.376 -0.006 -0.000
0.012 -24.709 0.015 -0.001 -0.020 -0.006 7.391 -0.007
0.001 0.015 -24.713 0.008 -0.011 -0.000 -0.007 7.393
0.027 -0.001 0.008 -24.682 0.012 -0.013 0.001 -0.004
0.016 -0.020 -0.011 0.012 -24.677 -0.007 0.010 0.005
7.376 -0.006 -0.000 -0.013 -0.007 2.500 0.003 -0.000
-0.006 7.391 -0.007 0.001 0.010 0.003 2.494 0.003
-0.000 -0.007 7.393 -0.004 0.005 -0.000 0.003 2.496
-0.013 0.001 -0.004 7.379 -0.006 0.006 0.000 0.002
-0.007 0.010 0.005 -0.006 7.376 0.001 -0.005 -0.003
0.000 0.003 -0.000 0.001 0.002 0.001 -0.002 0.004
-0.000 -0.007 0.002 -0.003 -0.004 -0.001 0.004 -0.006
-0.001 -0.006 -0.001 0.000 -0.002 0.000 0.004 0.000
0.000 0.002 -0.006 -0.001 0.000 -0.002 -0.003 0.001
0.002 0.000 0.001 -0.005 -0.001 -0.000 -0.002 -0.002
-0.002 -0.010 -0.001 0.001 -0.003 0.001 0.006 0.000
0.001 0.003 -0.009 -0.001 0.001 -0.004 -0.005 0.001
0.002 0.001 0.002 -0.008 -0.002 -0.000 -0.004 -0.004
total augmentation occupancy for first ion, spin component: 1
2.003 -0.000 -0.000 0.000 0.000 0.018 -0.001 -0.001 0.003 0.008 0.001 -0.001 0.013 0.108 -0.086 -0.006
-0.000 2.004 0.000 -0.000 -0.000 -0.001 0.019 0.003 -0.002 -0.000 0.005 0.004 -0.069 0.012 0.108 0.043
-0.000 0.000 2.003 0.001 -0.001 -0.001 0.003 0.013 0.004 -0.002 0.001 -0.003 0.040 0.087 0.076 -0.023
0.000 -0.000 0.001 2.004 0.000 0.003 -0.002 0.004 0.017 -0.000 0.001 0.002 0.108 0.094 0.088 -0.065
0.000 -0.000 -0.001 0.000 2.003 0.008 -0.000 -0.002 -0.000 0.016 0.004 0.001 -0.030 0.077 -0.047 0.020
0.018 -0.001 -0.001 0.003 0.008 0.107 -0.007 0.005 0.015 0.068 0.001 -0.004 -0.031 0.311 -0.229 0.013
-0.001 0.019 0.003 -0.002 -0.000 -0.007 0.101 0.010 -0.011 0.015 0.042 0.000 -0.359 0.055 0.301 0.122
-0.001 0.003 0.013 0.004 -0.002 0.005 0.010 0.055 0.016 0.005 -0.010 -0.008 0.102 0.088 0.262 -0.025
0.003 -0.002 0.004 0.017 -0.000 0.015 -0.011 0.016 0.099 -0.003 0.025 -0.001 0.301 0.186 0.100 -0.089
0.008 -0.000 -0.002 -0.000 0.016 0.068 0.015 0.005 -0.003 0.100 0.023 -0.005 -0.131 0.233 -0.198 0.051
0.001 0.005 0.001 0.001 0.004 0.001 0.042 -0.010 0.025 0.023 1.713 0.094 -0.080 0.084 0.006 0.041
-0.001 0.004 -0.003 0.002 0.001 -0.004 0.000 -0.008 -0.001 -0.005 0.094 0.012 -0.013 -0.038 -0.035 0.003
0.013 -0.069 0.040 0.108 -0.030 -0.031 -0.359 0.102 0.301 -0.131 -0.080 -0.013 3.941 0.317 -0.134 -1.294
0.108 0.012 0.087 0.094 0.077 0.311 0.055 0.088 0.186 0.233 0.084 -0.038 0.317 3.385 0.141 -0.088
-0.086 0.108 0.076 0.088 -0.047 -0.229 0.301 0.262 0.100 -0.198 0.006 -0.035 -0.134 0.141 3.970 0.082
-0.006 0.043 -0.023 -0.065 0.020 0.013 0.122 -0.025 -0.089 0.051 0.041 0.003 -1.294 -0.088 0.082 0.448
-0.065 -0.009 -0.051 -0.056 -0.048 -0.093 -0.020 -0.029 -0.052 -0.076 0.003 0.012 -0.087 -0.979 -0.034 0.024
0.052 -0.065 -0.046 -0.051 0.030 0.076 -0.090 -0.077 -0.022 0.067 0.029 0.012 0.082 -0.034 -1.231 -0.037
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.14920 12.14920 12.14920
Ewald 2474.18853 2390.19166 1769.57892 726.91693 -369.56541 -115.57035
Hartree 3701.70804 3783.07126 3206.13229 649.66226 -379.43362 -176.47250
E(xc) -383.56258 -384.19859 -384.34279 0.19627 0.12618 0.19897
Local -7220.55447 -7242.25909 -6040.76576 -1373.58157 755.72706 302.67402
n-local -108.91924 -112.74833 -114.59526 0.46267 2.42719 2.60812
augment 191.31787 193.04022 192.02366 -0.40442 -0.71353 -1.26485
Kinetic 1328.88196 1356.12085 1355.42076 -2.91042 -8.57926 -12.39765
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.7906928 -4.6328190 -4.3989632 0.3417134 -0.0113808 -0.2242526
in kB -2.2742339 -2.1992882 -2.0882723 0.1622179 -0.0054027 -0.1064570
external PRESSURE = -2.1872648 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.812E+01 -.400E+02 -.884E+02 0.987E+01 0.395E+02 0.924E+02 -.174E+01 0.439E+00 -.404E+01 -.557E-03 0.698E-02 -.167E-03
-.741E+02 -.230E+02 0.487E+02 0.844E+02 0.212E+01 -.474E+02 -.102E+02 0.209E+02 -.124E+01 0.108E-01 -.421E-02 -.586E-02
0.225E+03 0.811E+02 0.463E+01 -.220E+03 -.789E+02 -.191E+02 -.564E+01 -.226E+01 0.145E+02 -.195E-02 0.224E-03 0.258E-02
-.820E+02 0.192E+03 0.901E+02 0.748E+02 -.193E+03 -.787E+02 0.721E+01 0.637E+00 -.114E+02 -.116E-02 -.668E-03 0.574E-03
-.147E+03 -.163E+03 -.125E+02 0.148E+03 0.165E+03 0.127E+02 -.158E+01 -.208E+01 -.266E+00 -.347E-03 -.222E-03 -.475E-02
0.370E+02 -.680E+02 0.208E+03 -.379E+02 0.687E+02 -.210E+03 0.890E+00 -.614E+00 0.244E+01 0.648E-02 0.725E-03 -.225E-04
-.510E+02 -.936E+02 -.164E+03 0.512E+02 0.935E+02 0.164E+03 -.268E+00 0.124E+00 0.440E+00 -.115E-02 0.134E-02 0.187E-02
-.204E+03 -.948E+02 -.790E+02 0.204E+03 0.950E+02 0.789E+02 -.232E+00 -.215E+00 0.198E+00 -.147E-02 0.116E-02 -.160E-03
-.421E+02 0.835E+02 -.233E+03 0.422E+02 -.835E+02 0.234E+03 -.126E+00 -.373E-01 -.211E+00 0.471E-04 0.932E-03 0.345E-02
0.136E+03 0.238E+03 -.760E+02 -.137E+03 -.241E+03 0.769E+02 0.580E+00 0.294E+01 -.915E+00 -.434E-03 0.190E-02 0.387E-03
0.256E+03 -.928E+02 -.796E+02 -.258E+03 0.946E+02 0.806E+02 0.235E+01 -.178E+01 -.991E+00 -.169E-02 -.241E-02 0.161E-02
-.244E+03 0.130E+03 0.418E+02 0.247E+03 -.130E+03 -.423E+02 -.313E+01 0.620E+00 0.481E+00 0.340E-02 -.414E-03 -.631E-03
0.483E+02 0.163E+03 0.230E+03 -.494E+02 -.164E+03 -.232E+03 0.106E+01 0.129E+01 0.287E+01 -.311E-02 -.226E-03 -.377E-02
-.327E+02 -.327E+02 -.584E+02 0.335E+02 0.327E+02 0.639E+02 -.737E+00 0.296E-01 -.545E+01 -.120E-03 0.114E-03 -.412E-03
-.791E+02 -.128E+02 0.283E+02 0.840E+02 0.119E+02 -.306E+02 -.488E+01 0.925E+00 0.225E+01 -.886E-03 0.265E-03 -.200E-03
-.330E+01 -.812E+02 0.143E+02 0.185E+01 0.861E+02 -.156E+02 0.145E+01 -.485E+01 0.134E+01 0.486E-03 -.617E-03 -.474E-03
0.200E+02 -.710E+02 0.428E+02 -.211E+02 0.760E+02 -.439E+02 0.110E+01 -.500E+01 0.108E+01 0.796E-03 -.674E-04 -.159E-03
0.567E+02 0.122E+02 0.464E+02 -.613E+02 -.151E+02 -.469E+02 0.471E+01 0.287E+01 0.426E+00 0.335E-04 -.326E-04 0.631E-05
-.375E+02 0.957E+01 0.747E+02 0.409E+02 -.114E+02 -.786E+02 -.336E+01 0.183E+01 0.389E+01 0.647E-04 0.384E-03 0.583E-03
0.983E+02 -.176E+02 0.862E+02 -.104E+03 0.161E+02 -.912E+02 0.608E+01 0.152E+01 0.508E+01 -.511E-04 0.156E-03 0.217E-03
0.403E+02 -.273E+02 -.337E+02 -.457E+02 0.262E+02 0.385E+02 0.542E+01 0.109E+01 -.476E+01 0.261E-03 -.430E-03 0.554E-04
-.812E+02 0.303E+02 -.137E+01 0.845E+02 -.344E+02 -.230E+00 -.332E+01 0.404E+01 0.160E+01 0.165E-03 -.384E-03 -.881E-04
-.423E+02 -.600E+02 0.184E+02 0.425E+02 0.638E+02 -.223E+02 -.233E+00 -.387E+01 0.395E+01 -.302E-03 0.112E-03 -.229E-04
-.562E+02 -.398E+02 -.652E+02 0.584E+02 0.419E+02 0.696E+02 -.227E+01 -.209E+01 -.441E+01 0.283E-05 0.228E-03 0.574E-03
-.322E+02 -.825E+01 -.868E+02 0.346E+02 0.994E+01 0.914E+02 -.233E+01 -.168E+01 -.457E+01 -.324E-03 -.136E-03 -.142E-03
-.445E+02 0.711E+02 -.297E+02 0.472E+02 -.756E+02 0.281E+02 -.267E+01 0.451E+01 0.153E+01 0.505E-04 0.200E-03 0.508E-03
0.480E+02 0.294E+02 -.659E+02 -.531E+02 -.309E+02 0.672E+02 0.510E+01 0.153E+01 -.131E+01 0.175E-03 0.307E-03 0.401E-03
0.278E+02 -.772E+02 -.603E+02 -.307E+02 0.816E+02 0.620E+02 0.291E+01 -.432E+01 -.171E+01 -.259E-03 0.201E-03 0.292E-03
-.145E+02 0.855E+02 0.188E+01 0.187E+02 -.888E+02 -.358E+01 -.420E+01 0.328E+01 0.170E+01 -.349E-03 0.645E-04 0.204E-03
0.298E+02 0.440E+02 -.789E+02 -.303E+02 -.446E+02 0.841E+02 0.520E+00 0.611E+00 -.520E+01 -.315E-03 0.117E-03 0.148E-03
0.757E+02 0.570E+02 0.185E+02 -.802E+02 -.589E+02 -.207E+02 0.449E+01 0.193E+01 0.222E+01 -.321E-03 0.138E-03 0.204E-03
0.921E+02 0.473E+01 0.193E+02 -.968E+02 -.610E+01 -.216E+02 0.466E+01 0.137E+01 0.229E+01 -.277E-03 0.732E-04 0.431E-03
0.451E+02 -.767E+02 -.802E+00 -.440E+02 0.820E+02 -.650E+00 -.104E+01 -.531E+01 0.146E+01 -.242E-03 0.680E-03 0.158E-04
0.495E+02 -.121E+02 -.798E+02 -.503E+02 0.120E+02 0.850E+02 0.792E+00 0.866E-01 -.522E+01 -.485E-03 0.535E-04 0.923E-04
-.727E+02 0.109E+02 -.403E+02 0.750E+02 -.885E+01 0.449E+02 -.222E+01 -.210E+01 -.462E+01 0.341E-03 0.187E-03 0.297E-03
-.471E+02 0.849E+02 0.332E+01 0.481E+02 -.902E+02 -.322E+01 -.103E+01 0.527E+01 -.126E+00 0.346E-03 -.372E-03 -.916E-04
-.714E+02 -.272E+01 0.605E+02 0.741E+02 0.479E+01 -.646E+02 -.274E+01 -.207E+01 0.411E+01 0.166E-03 -.148E-03 -.434E-04
-.211E+02 0.448E+01 0.911E+02 0.233E+02 -.264E+01 -.956E+02 -.222E+01 -.181E+01 0.450E+01 -.248E-03 -.547E-04 -.386E-03
0.704E+02 0.217E+02 0.519E+02 -.758E+02 -.206E+02 -.521E+02 0.546E+01 -.111E+01 0.230E+00 -.953E-04 0.488E-04 -.416E-03
0.209E+00 0.903E+02 0.326E+02 0.263E+00 -.957E+02 -.327E+02 -.473E+00 0.534E+01 0.498E-01 -.119E-03 -.339E-03 -.374E-03
0.155E+03 -.345E+03 0.134E+03 -.133E+03 0.370E+03 -.119E+03 -.220E+02 -.256E+02 -.145E+02 0.298E-02 -.140E-02 0.368E-02
-----------------------------------------------------------------------------------------------
0.239E+02 0.365E+01 0.123E+02 -.256E-12 -.568E-13 -.284E-13 -.239E+02 -.367E+01 -.123E+02 0.104E-01 0.446E-02 0.447E-05
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.64721 7.78651 7.97014 0.006625 -0.009363 0.007205
9.34859 10.77736 5.67352 0.030435 0.023587 -0.010693
5.75972 7.02638 8.24827 -0.004133 0.002491 -0.003812
8.54222 6.29273 6.90695 -0.000258 -0.013630 0.003211
10.30180 11.79898 6.06361 0.010135 0.004214 0.009092
8.78519 10.96618 4.34828 0.007448 0.010882 -0.025591
8.83832 8.45241 9.69205 -0.012567 0.007309 0.013900
10.25933 8.92486 9.37977 -0.014735 0.007133 0.006184
8.79822 7.35744 10.76156 0.006682 0.003092 0.008367
5.54737 5.64933 8.65073 -0.010224 -0.004312 0.001245
4.69476 7.91133 8.68762 -0.008962 -0.020451 0.011619
9.97079 6.05235 6.98511 -0.009378 -0.011004 -0.013606
7.93712 5.73606 5.71222 -0.021065 0.003591 -0.001278
10.44098 11.78356 7.15552 0.029841 -0.017827 -0.021066
11.28811 11.61540 5.60179 -0.020574 0.027695 -0.027961
9.98913 12.82874 5.77601 -0.002591 0.003253 0.027869
8.55393 12.03273 4.12302 -0.019141 -0.031932 -0.008935
7.84859 10.39451 4.26816 0.048137 -0.031264 -0.026077
9.46868 10.60385 3.56095 0.039814 0.032443 0.005527
6.33514 9.27306 6.39795 0.026384 0.010567 0.017345
8.58576 10.67070 6.34733 -0.000074 -0.003633 -0.004729
10.91192 8.10019 9.05694 -0.018914 0.008261 0.005599
10.29256 9.69570 8.59677 -0.024850 0.001583 -0.006335
10.71645 9.35081 10.29090 -0.016975 0.015714 -0.002281
9.27676 7.70944 11.69194 0.010587 0.006288 0.006498
9.33889 6.45320 10.43955 0.005557 0.009572 0.009766
7.76937 7.05654 11.01157 0.004530 0.001639 0.018747
8.24717 9.31814 10.03437 -0.014711 -0.004666 0.011239
6.38015 5.01320 8.31725 0.013296 -0.003377 -0.005626
5.43942 5.52795 9.75145 0.007146 -0.007432 -0.003322
4.61717 5.25583 8.19370 0.013996 -0.015746 0.005405
3.73435 7.62330 8.21560 -0.011384 0.000456 0.014756
4.91002 8.95046 8.39879 -0.009931 0.003294 0.007747
4.53373 7.88769 9.78782 -0.005726 -0.006020 0.003109
10.39179 6.47931 7.90562 0.000921 -0.019003 -0.002920
10.17907 4.96368 7.00681 -0.005847 -0.003506 -0.027295
10.53452 6.47979 6.12956 -0.017045 0.004721 -0.006830
8.40357 6.11471 4.77836 -0.014286 0.019181 0.007804
6.86182 5.96734 5.67591 -0.003855 -0.007649 0.004819
8.04152 4.63211 5.70418 -0.001644 0.005170 -0.015007
7.06787 9.47968 7.00700 0.007336 -0.001321 0.006312
-----------------------------------------------------------------------------------
total drift: 0.018612 -0.008728 -0.013485
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -214.8167448240 eV
energy without entropy= -214.8425333045 energy(sigma->0) = -214.82534098
d Force = 0.8714830E-02[ 0.838E-02, 0.905E-02] d Energy = 0.8745130E-02-0.303E-04
d Force = 0.8237423E+01[ 0.831E+01, 0.817E+01] d Ewald = 0.8237427E+01-0.334E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.125E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 18.2967
eigenvalue spectrum of G is 72.0837 72.0837 41.4868 41.4868 17.0749 17.0749 2.6105 2.6105 1.0168 1.0168
1.2964 1.2964 1.1602 1.1602 0.9915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.3819355E-02 (-0.1774512E+00)
number of electron 97.9999975 magnetization
augmentation part 10.2532361 magnetization
free energy = -0.214820559283E+03 energy without entropy= -0.214846513295E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 2) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2227716E-02 (-0.3071116E-02)
number of electron 97.9999975 magnetization
augmentation part 10.2534158 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7024
0.7024
free energy = -0.214822786999E+03 energy without entropy= -0.214848585015E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 3) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.6534737E-04 (-0.1659908E-02)
number of electron 97.9999975 magnetization
augmentation part 10.2525653 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8720
1.4804 0.2635
free energy = -0.214822721652E+03 energy without entropy= -0.214849186403E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 4) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.5726718E-03 (-0.6983789E-03)
number of electron 97.9999975 magnetization
augmentation part 10.2529079 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1917
2.3097 1.0165 0.2490
free energy = -0.214822148980E+03 energy without entropy= -0.214847971165E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 5) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.2032995E-03 (-0.4788554E-04)
number of electron 97.9999975 magnetization
augmentation part 10.2528849 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1631
2.3309 1.0361 1.0361 0.2492
free energy = -0.214822352280E+03 energy without entropy= -0.214848196815E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 6) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.2697602E-05 (-0.5383221E-05)
number of electron 97.9999975 magnetization
augmentation part 10.2528849 magnetization
free energy = -0.214822354977E+03 energy without entropy= -0.214848166744E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.5452 2 -71.9809 3 -72.2464 4 -72.3843 5 -58.1224
6 -58.0621 7 -58.6152 8 -58.1186 9 -58.2017 10 -58.3458
11 -58.3557 12 -58.4721 13 -58.4067 14 -41.1065 15 -40.8391
16 -40.7251 17 -40.6982 18 -41.0030 19 -40.7906 20 -43.6196
21 -41.8542 22 -41.4071 23 -41.3418 24 -41.3376 25 -41.3970
26 -41.4462 27 -41.4807 28 -41.5728 29 -41.1992 30 -40.9348
31 -41.0019 32 -41.0171 33 -41.2271 34 -40.9455 35 -41.4750
36 -41.1000 37 -40.9799 38 -40.9672 39 -41.2892 40 -41.0441
41 -79.2497
E-fermi : -3.9443 XC(G=0): -1.3429 alpha+bet : -0.6947
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3786 2.00000
2 -25.1683 2.00000
3 -25.0555 2.00000
4 -24.9720 2.00000
5 -24.9460 2.00000
6 -22.8883 2.00000
7 -21.4573 2.00000
8 -21.4176 2.00000
9 -21.1745 2.00000
10 -19.1188 2.00000
11 -16.8044 2.00000
12 -16.6805 2.00000
13 -16.6368 2.00000
14 -16.4675 2.00000
15 -14.5938 2.00000
16 -14.4714 2.00000
17 -14.1067 2.00000
18 -13.8818 2.00000
19 -12.0579 2.00000
20 -11.2032 2.00000
21 -10.9255 2.00000
22 -10.7224 2.00000
23 -10.5239 2.00000
24 -10.3813 2.00000
25 -10.2334 2.00000
26 -10.1870 2.00000
27 -10.1220 2.00000
28 -10.0525 2.00000
29 -9.9209 2.00000
30 -9.8750 2.00000
31 -9.5907 2.00000
32 -9.0706 2.00000
33 -8.7665 2.00000
34 -8.6999 2.00000
35 -8.6641 2.00000
36 -8.5401 2.00000
37 -8.3352 2.00000
38 -8.1759 2.00000
39 -8.1162 2.00000
40 -7.9813 2.00000
41 -7.9189 2.00000
42 -7.8385 2.00000
43 -7.2058 2.00000
44 -6.8501 2.00000
45 -6.3943 2.00000
46 -6.0429 2.00000
47 -4.3855 2.00778
48 -4.1190 2.01306
49 -4.1039 1.97916
50 -1.0296 -0.00000
51 -0.3333 -0.00000
52 -0.1181 -0.00000
53 0.1016 -0.00000
54 0.1966 -0.00000
55 0.3195 -0.00000
56 0.4133 -0.00000
57 0.6128 -0.00000
58 0.6859 -0.00000
59 0.7490 -0.00000
60 0.7941 -0.00000
61 0.8306 -0.00000
62 0.8989 -0.00000
63 1.0333 -0.00000
64 1.0790 -0.00000
65 1.1115 -0.00000
66 1.1572 -0.00000
67 1.2330 -0.00000
68 1.2908 -0.00000
69 1.3328 -0.00000
70 1.4161 0.00000
71 1.4780 0.00000
72 1.5743 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-24.678 0.012 0.001 0.027 0.016 7.376 -0.006 -0.000
0.012 -24.709 0.016 -0.001 -0.020 -0.006 7.391 -0.007
0.001 0.016 -24.714 0.008 -0.011 -0.000 -0.007 7.393
0.027 -0.001 0.008 -24.683 0.012 -0.013 0.001 -0.004
0.016 -0.020 -0.011 0.012 -24.678 -0.007 0.010 0.005
7.376 -0.006 -0.000 -0.013 -0.007 2.500 0.003 -0.000
-0.006 7.391 -0.007 0.001 0.010 0.003 2.494 0.003
-0.000 -0.007 7.393 -0.004 0.005 -0.000 0.003 2.495
-0.013 0.001 -0.004 7.379 -0.006 0.006 0.000 0.002
-0.007 0.010 0.005 -0.006 7.376 0.001 -0.005 -0.003
0.000 0.003 -0.000 0.001 0.002 0.001 -0.002 0.004
-0.001 -0.007 0.002 -0.003 -0.004 -0.001 0.004 -0.006
-0.001 -0.006 -0.001 0.000 -0.002 0.000 0.004 0.000
0.000 0.002 -0.006 -0.001 0.000 -0.002 -0.003 0.001
0.002 0.000 0.001 -0.005 -0.001 -0.000 -0.002 -0.002
-0.002 -0.010 -0.001 0.001 -0.003 0.001 0.006 0.000
0.001 0.003 -0.009 -0.001 0.001 -0.004 -0.005 0.001
0.002 0.001 0.002 -0.008 -0.002 -0.000 -0.004 -0.004
total augmentation occupancy for first ion, spin component: 1
2.003 -0.000 -0.000 0.000 0.000 0.018 -0.001 -0.001 0.003 0.008 0.001 -0.001 0.013 0.107 -0.085 -0.006
-0.000 2.004 0.000 -0.000 -0.000 -0.001 0.019 0.003 -0.002 -0.000 0.005 0.004 -0.069 0.013 0.108 0.044
-0.000 0.000 2.003 0.001 -0.001 -0.001 0.003 0.013 0.004 -0.002 0.001 -0.003 0.040 0.087 0.076 -0.023
0.000 -0.000 0.001 2.004 0.000 0.003 -0.002 0.004 0.017 -0.000 0.001 0.002 0.108 0.094 0.088 -0.065
0.000 -0.000 -0.001 0.000 2.003 0.008 -0.000 -0.002 -0.000 0.016 0.004 0.001 -0.031 0.077 -0.047 0.021
0.018 -0.001 -0.001 0.003 0.008 0.107 -0.007 0.005 0.015 0.068 0.001 -0.004 -0.031 0.310 -0.229 0.012
-0.001 0.019 0.003 -0.002 -0.000 -0.007 0.101 0.010 -0.011 0.015 0.042 0.000 -0.359 0.056 0.301 0.122
-0.001 0.003 0.013 0.004 -0.002 0.005 0.010 0.055 0.016 0.005 -0.009 -0.008 0.101 0.089 0.262 -0.025
0.003 -0.002 0.004 0.017 -0.000 0.015 -0.011 0.016 0.098 -0.003 0.025 -0.001 0.300 0.186 0.100 -0.089
0.008 -0.000 -0.002 -0.000 0.016 0.068 0.015 0.005 -0.003 0.100 0.022 -0.005 -0.132 0.233 -0.199 0.051
0.001 0.005 0.001 0.001 0.004 0.001 0.042 -0.009 0.025 0.022 1.714 0.094 -0.078 0.084 0.006 0.040
-0.001 0.004 -0.003 0.002 0.001 -0.004 0.000 -0.008 -0.001 -0.005 0.094 0.012 -0.013 -0.038 -0.035 0.003
0.013 -0.069 0.040 0.108 -0.031 -0.031 -0.359 0.101 0.300 -0.132 -0.078 -0.013 3.941 0.317 -0.131 -1.294
0.107 0.013 0.087 0.094 0.077 0.310 0.056 0.089 0.186 0.233 0.084 -0.038 0.317 3.384 0.142 -0.087
-0.085 0.108 0.076 0.088 -0.047 -0.229 0.301 0.262 0.100 -0.199 0.006 -0.035 -0.131 0.142 3.964 0.081
-0.006 0.044 -0.023 -0.065 0.021 0.012 0.122 -0.025 -0.089 0.051 0.040 0.003 -1.294 -0.087 0.081 0.448
-0.065 -0.009 -0.052 -0.056 -0.048 -0.092 -0.020 -0.029 -0.052 -0.076 0.003 0.012 -0.087 -0.978 -0.034 0.024
0.051 -0.065 -0.046 -0.051 0.030 0.076 -0.089 -0.077 -0.022 0.067 0.029 0.012 0.080 -0.034 -1.229 -0.036
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.14920 12.14920 12.14920
Ewald 2470.23612 2387.45058 1771.74454 729.24493 -366.62561 -118.11531
Hartree 3698.02288 3780.35113 3207.94185 651.82096 -376.87322 -178.66447
E(xc) -383.56257 -384.19702 -384.34099 0.19509 0.12616 0.19818
Local -7212.83075 -7236.84270 -6044.78700 -1378.05780 750.19250 307.37626
n-local -108.93489 -112.72483 -114.55190 0.47289 2.42016 2.59959
augment 191.31225 193.03755 192.01945 -0.40457 -0.70994 -1.26324
Kinetic 1328.84257 1356.14075 1355.42658 -2.92399 -8.52850 -12.31605
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.7651945 -4.6353451 -4.3982527 0.3475098 0.0015312 -0.1850328
in kB -2.2621294 -2.2004873 -2.0879350 0.1649696 0.0007269 -0.0878386
external PRESSURE = -2.1835173 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.771E+01 -.396E+02 -.886E+02 0.946E+01 0.392E+02 0.927E+02 -.176E+01 0.397E+00 -.404E+01 -.899E-03 -.238E-02 0.136E-02
-.745E+02 -.218E+02 0.486E+02 0.848E+02 0.842E+00 -.474E+02 -.104E+02 0.210E+02 -.120E+01 0.200E-01 0.162E-02 -.119E-01
0.226E+03 0.807E+02 0.509E+01 -.220E+03 -.785E+02 -.196E+02 -.563E+01 -.229E+01 0.145E+02 -.261E-02 -.427E-02 0.270E-02
-.818E+02 0.193E+03 0.894E+02 0.745E+02 -.193E+03 -.779E+02 0.723E+01 0.791E+00 -.115E+02 -.533E-02 -.677E-02 0.138E-02
-.146E+03 -.163E+03 -.127E+02 0.148E+03 0.165E+03 0.130E+02 -.157E+01 -.208E+01 -.270E+00 0.530E-02 0.266E-02 -.662E-02
0.370E+02 -.678E+02 0.208E+03 -.379E+02 0.684E+02 -.210E+03 0.900E+00 -.626E+00 0.243E+01 0.950E-02 0.165E-02 -.904E-02
-.505E+02 -.936E+02 -.164E+03 0.508E+02 0.935E+02 0.164E+03 -.258E+00 0.115E+00 0.427E+00 -.344E-02 0.148E-02 0.284E-02
-.204E+03 -.951E+02 -.789E+02 0.204E+03 0.953E+02 0.787E+02 -.233E+00 -.217E+00 0.191E+00 -.566E-02 0.102E-02 0.141E-02
-.423E+02 0.834E+02 -.233E+03 0.424E+02 -.833E+02 0.234E+03 -.120E+00 -.316E-01 -.206E+00 -.616E-03 0.381E-02 0.353E-02
0.136E+03 0.238E+03 -.759E+02 -.137E+03 -.241E+03 0.769E+02 0.582E+00 0.295E+01 -.916E+00 -.605E-03 -.132E-02 0.170E-02
0.255E+03 -.926E+02 -.796E+02 -.258E+03 0.944E+02 0.806E+02 0.236E+01 -.176E+01 -.100E+01 -.547E-02 -.455E-02 0.520E-02
-.244E+03 0.130E+03 0.421E+02 0.247E+03 -.130E+03 -.426E+02 -.313E+01 0.609E+00 0.495E+00 -.282E-02 -.234E-02 -.247E-02
0.485E+02 0.162E+03 0.230E+03 -.496E+02 -.164E+03 -.233E+03 0.107E+01 0.127E+01 0.287E+01 -.315E-02 0.212E-02 0.200E-02
-.330E+02 -.324E+02 -.584E+02 0.338E+02 0.324E+02 0.638E+02 -.765E+00 0.523E-01 -.545E+01 0.556E-03 0.519E-03 -.892E-04
-.790E+02 -.132E+02 0.285E+02 0.839E+02 0.123E+02 -.309E+02 -.488E+01 0.884E+00 0.229E+01 -.668E-03 0.403E-03 -.355E-03
-.283E+01 -.812E+02 0.140E+02 0.135E+01 0.861E+02 -.152E+02 0.148E+01 -.484E+01 0.131E+01 0.120E-02 -.253E-03 -.841E-03
0.205E+02 -.710E+02 0.426E+02 -.217E+02 0.760E+02 -.437E+02 0.114E+01 -.500E+01 0.106E+01 0.116E-02 0.546E-03 -.134E-02
0.563E+02 0.128E+02 0.466E+02 -.609E+02 -.157E+02 -.470E+02 0.469E+01 0.291E+01 0.447E+00 -.736E-03 -.561E-03 -.134E-02
-.377E+02 0.913E+01 0.747E+02 0.411E+02 -.109E+02 -.786E+02 -.338E+01 0.178E+01 0.389E+01 0.327E-03 0.379E-03 -.233E-03
0.984E+02 -.179E+02 0.860E+02 -.105E+03 0.164E+02 -.910E+02 0.610E+01 0.151E+01 0.507E+01 -.131E-02 -.113E-02 -.394E-03
0.403E+02 -.270E+02 -.337E+02 -.457E+02 0.259E+02 0.384E+02 0.542E+01 0.109E+01 -.476E+01 -.108E-02 -.723E-03 0.181E-02
-.812E+02 0.303E+02 -.135E+01 0.845E+02 -.344E+02 -.249E+00 -.332E+01 0.404E+01 0.161E+01 0.110E-03 -.912E-03 -.967E-04
-.421E+02 -.600E+02 0.184E+02 0.423E+02 0.638E+02 -.224E+02 -.220E+00 -.386E+01 0.396E+01 -.536E-03 -.103E-03 0.486E-03
-.562E+02 -.400E+02 -.651E+02 0.585E+02 0.421E+02 0.695E+02 -.228E+01 -.210E+01 -.440E+01 -.361E-03 0.208E-03 0.103E-02
-.324E+02 -.835E+01 -.867E+02 0.348E+02 0.100E+02 0.913E+02 -.234E+01 -.169E+01 -.456E+01 -.761E-03 -.145E-03 -.724E-03
-.446E+02 0.710E+02 -.296E+02 0.473E+02 -.755E+02 0.281E+02 -.268E+01 0.451E+01 0.154E+01 -.209E-03 0.528E-03 0.579E-03
0.480E+02 0.294E+02 -.660E+02 -.530E+02 -.309E+02 0.673E+02 0.509E+01 0.154E+01 -.133E+01 0.344E-03 0.673E-03 0.800E-04
0.279E+02 -.772E+02 -.603E+02 -.308E+02 0.815E+02 0.620E+02 0.292E+01 -.432E+01 -.170E+01 0.235E-03 -.954E-03 0.152E-03
-.146E+02 0.855E+02 0.186E+01 0.188E+02 -.887E+02 -.357E+01 -.421E+01 0.326E+01 0.170E+01 -.708E-03 0.463E-03 0.275E-03
0.297E+02 0.440E+02 -.789E+02 -.302E+02 -.446E+02 0.841E+02 0.516E+00 0.612E+00 -.521E+01 -.209E-03 0.186E-03 -.570E-03
0.756E+02 0.571E+02 0.184E+02 -.801E+02 -.591E+02 -.207E+02 0.448E+01 0.195E+01 0.222E+01 0.334E-03 0.348E-03 0.516E-03
0.921E+02 0.475E+01 0.193E+02 -.968E+02 -.611E+01 -.216E+02 0.466E+01 0.136E+01 0.229E+01 -.406E-04 -.333E-03 0.910E-03
0.450E+02 -.767E+02 -.861E+00 -.440E+02 0.820E+02 -.578E+00 -.103E+01 -.530E+01 0.145E+01 -.469E-03 0.200E-03 0.460E-03
0.494E+02 -.119E+02 -.798E+02 -.502E+02 0.118E+02 0.850E+02 0.790E+00 0.939E-01 -.522E+01 -.493E-03 -.402E-03 -.183E-03
-.728E+02 0.109E+02 -.403E+02 0.750E+02 -.886E+01 0.449E+02 -.223E+01 -.209E+01 -.462E+01 -.121E-03 -.868E-04 0.179E-03
-.472E+02 0.848E+02 0.354E+01 0.483E+02 -.901E+02 -.345E+01 -.105E+01 0.527E+01 -.112E+00 -.345E-03 -.105E-03 -.246E-03
-.712E+02 -.288E+01 0.606E+02 0.739E+02 0.497E+01 -.647E+02 -.272E+01 -.209E+01 0.412E+01 -.287E-03 -.651E-03 -.403E-04
-.210E+02 0.422E+01 0.911E+02 0.233E+02 -.237E+01 -.956E+02 -.222E+01 -.183E+01 0.449E+01 -.657E-03 -.309E-03 0.612E-03
0.704E+02 0.216E+02 0.519E+02 -.759E+02 -.205E+02 -.521E+02 0.546E+01 -.111E+01 0.226E+00 0.964E-03 -.140E-04 0.251E-03
0.208E+00 0.903E+02 0.329E+02 0.266E+00 -.956E+02 -.330E+02 -.475E+00 0.534E+01 0.728E-01 -.217E-03 0.709E-03 0.274E-03
0.154E+03 -.345E+03 0.134E+03 -.132E+03 0.371E+03 -.119E+03 -.222E+02 -.256E+02 -.144E+02 0.572E-02 -.871E-02 0.141E-01
-----------------------------------------------------------------------------------------------
0.241E+02 0.354E+01 0.122E+02 0.000E+00 -.114E-12 0.114E-12 -.241E+02 -.353E+01 -.122E+02 0.592E-02 -.175E-01 0.735E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.64535 7.78431 7.97259 -0.005878 -0.018217 0.013501
9.35718 10.77674 5.66979 -0.001283 0.011219 -0.010811
5.75709 7.02462 8.24913 -0.011288 -0.010754 0.001606
8.53929 6.28935 6.90910 -0.005961 -0.010593 0.002144
10.30568 11.80197 6.06037 0.007184 0.024569 0.013670
8.79259 10.96701 4.34476 0.018395 -0.006246 -0.020484
8.83437 8.45223 9.69497 -0.007877 -0.002954 0.010059
10.25409 8.92609 9.37954 -0.017692 0.012645 -0.002844
8.79881 7.35802 10.76544 0.009245 0.014464 0.012573
5.54746 5.64671 8.65172 0.008973 0.001663 -0.006150
4.69133 7.90747 8.69067 0.003038 0.001648 0.002732
9.96862 6.05165 6.98315 -0.007906 -0.012484 -0.008587
7.93376 5.73747 5.71202 -0.006799 -0.003038 -0.000449
10.45028 11.78212 7.15140 0.030798 -0.017088 -0.017792
11.29038 11.62675 5.59281 -0.010547 0.023988 -0.031080
9.98551 12.83142 5.77912 -0.000132 0.000404 0.030039
8.55297 12.03210 4.12412 -0.021736 -0.017386 -0.012293
7.86113 10.38766 4.26068 0.047283 -0.031110 -0.022460
9.48048 10.61366 3.55706 0.036243 0.034590 0.006778
6.33575 9.27385 6.40289 0.019081 0.012073 0.008440
8.59380 10.66966 6.34343 0.007418 -0.005436 -0.011015
10.90658 8.10146 9.05699 -0.013365 0.005156 0.004550
10.28483 9.69538 8.59470 -0.022895 -0.000611 -0.001985
10.71221 9.35424 10.28883 -0.012531 0.018651 0.002872
9.28019 7.71165 11.69399 0.007708 0.004954 0.002417
9.34006 6.45474 10.44248 0.007681 0.002996 0.008110
7.77146 7.05585 11.01945 0.001357 0.000557 0.017045
8.24184 9.31706 10.03675 -0.014916 -0.001778 0.013267
6.38247 5.01323 8.31779 0.005062 -0.002054 -0.001531
5.44037 5.52529 9.75231 0.006944 -0.007599 0.001509
4.61861 5.25044 8.19505 0.007769 -0.014465 0.001076
3.73072 7.61991 8.21901 -0.011190 -0.003144 0.011719
4.90538 8.94774 8.40342 -0.011655 -0.007746 0.010313
4.53097 7.88223 9.79085 -0.003772 -0.007256 0.005743
10.39122 6.47734 7.90362 0.000320 -0.018747 -0.004598
10.17924 4.96341 7.00198 -0.007249 -0.004368 -0.027516
10.52911 6.48183 6.12698 -0.014501 0.007447 -0.007555
8.40033 6.11997 4.77983 -0.014646 0.020344 0.006269
6.85869 5.96841 5.67664 -0.013621 -0.004708 0.005865
8.03867 4.63350 5.69926 -0.001554 0.009159 -0.013312
7.07023 9.47899 7.00999 0.014494 0.001255 0.008166
-----------------------------------------------------------------------------------
total drift: 0.004150 -0.014118 -0.012233
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -214.8223549771 eV
energy without entropy= -214.8481667435 energy(sigma->0) = -214.83095890
d Force = 0.5602438E-02[ 0.541E-02, 0.579E-02] d Energy = 0.5610153E-02-0.772E-05
d Force = 0.4527867E+01[ 0.456E+01, 0.450E+01] d Ewald = 0.4527863E+01 0.457E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.110E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 18.8816
eigenvalue spectrum of G is 78.3236 78.3236 41.4300 41.4300 15.6356 15.6356 2.1631 2.1631 1.0067 1.0067
1.0337 1.2966 1.2966 1.2398 1.2398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.3365507E-02 (-0.1574057E+00)
number of electron 97.9999974 magnetization
augmentation part 10.2525751 magnetization
free energy = -0.214825717786E+03 energy without entropy= -0.214851594279E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 2) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.1846089E-02 (-0.2572181E-02)
number of electron 97.9999974 magnetization
augmentation part 10.2526165 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9171
0.9171
free energy = -0.214827563875E+03 energy without entropy= -0.214853275985E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 3) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.2706869E-03 (-0.1281717E-02)
number of electron 97.9999974 magnetization
augmentation part 10.2519129 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8696
1.4594 0.2798
free energy = -0.214827834562E+03 energy without entropy= -0.214854386800E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 4) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.6963468E-03 (-0.8059930E-03)
number of electron 97.9999974 magnetization
augmentation part 10.2523886 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1877
2.3085 1.0078 0.2468
free energy = -0.214827138215E+03 energy without entropy= -0.214852966033E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 5) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.2159391E-03 (-0.4883446E-04)
number of electron 97.9999974 magnetization
augmentation part 10.2523549 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1615
2.3260 1.0363 1.0363 0.2473
free energy = -0.214827354154E+03 energy without entropy= -0.214853215340E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 6) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1628780E-05 (-0.5584748E-05)
number of electron 97.9999974 magnetization
augmentation part 10.2523549 magnetization
free energy = -0.214827355783E+03 energy without entropy= -0.214853187107E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.5457 2 -71.9816 3 -72.2498 4 -72.3843 5 -58.1220
6 -58.0616 7 -58.6148 8 -58.1187 9 -58.2019 10 -58.3470
11 -58.3599 12 -58.4718 13 -58.4065 14 -41.1116 15 -40.8382
16 -40.7272 17 -40.6969 18 -41.0030 19 -40.7962 20 -43.6140
21 -41.8578 22 -41.4056 23 -41.3441 24 -41.3353 25 -41.3999
26 -41.4436 27 -41.4767 28 -41.5708 29 -41.1992 30 -40.9333
31 -41.0011 32 -41.0166 33 -41.2349 34 -40.9458 35 -41.4738
36 -41.1026 37 -40.9798 38 -40.9680 39 -41.2879 40 -41.0458
41 -79.2507
E-fermi : -3.9464 XC(G=0): -1.3435 alpha+bet : -0.6947
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3795 2.00000
2 -25.1685 2.00000
3 -25.0556 2.00000
4 -24.9725 2.00000
5 -24.9466 2.00000
6 -22.8857 2.00000
7 -21.4555 2.00000
8 -21.4175 2.00000
9 -21.1759 2.00000
10 -19.1204 2.00000
11 -16.8037 2.00000
12 -16.6827 2.00000
13 -16.6363 2.00000
14 -16.4663 2.00000
15 -14.5937 2.00000
16 -14.4740 2.00000
17 -14.1082 2.00000
18 -13.8808 2.00000
19 -12.0577 2.00000
20 -11.2013 2.00000
21 -10.9243 2.00000
22 -10.7247 2.00000
23 -10.5242 2.00000
24 -10.3798 2.00000
25 -10.2349 2.00000
26 -10.1873 2.00000
27 -10.1227 2.00000
28 -10.0536 2.00000
29 -9.9207 2.00000
30 -9.8723 2.00000
31 -9.5900 2.00000
32 -9.0694 2.00000
33 -8.7671 2.00000
34 -8.7003 2.00000
35 -8.6634 2.00000
36 -8.5388 2.00000
37 -8.3342 2.00000
38 -8.1785 2.00000
39 -8.1165 2.00000
40 -7.9814 2.00000
41 -7.9219 2.00000
42 -7.8387 2.00000
43 -7.2077 2.00000
44 -6.8507 2.00000
45 -6.3969 2.00000
46 -6.0428 2.00000
47 -4.3869 2.00788
48 -4.1208 2.01242
49 -4.1063 1.97970
50 -1.0301 -0.00000
51 -0.3328 -0.00000
52 -0.1208 -0.00000
53 0.1010 -0.00000
54 0.1972 -0.00000
55 0.3195 -0.00000
56 0.4117 -0.00000
57 0.6120 -0.00000
58 0.6851 -0.00000
59 0.7495 -0.00000
60 0.7948 -0.00000
61 0.8307 -0.00000
62 0.8977 -0.00000
63 1.0336 -0.00000
64 1.0804 -0.00000
65 1.1090 -0.00000
66 1.1561 -0.00000
67 1.2314 -0.00000
68 1.2915 -0.00000
69 1.3320 -0.00000
70 1.4155 0.00000
71 1.4781 0.00000
72 1.5728 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-24.679 0.012 0.001 0.027 0.016 7.377 -0.006 -0.000
0.012 -24.709 0.016 -0.001 -0.020 -0.006 7.391 -0.007
0.001 0.016 -24.714 0.008 -0.011 -0.000 -0.007 7.393
0.027 -0.001 0.008 -24.684 0.012 -0.013 0.000 -0.004
0.016 -0.020 -0.011 0.012 -24.679 -0.007 0.010 0.005
7.377 -0.006 -0.000 -0.013 -0.007 2.500 0.003 -0.000
-0.006 7.391 -0.007 0.000 0.010 0.003 2.494 0.003
-0.000 -0.007 7.393 -0.004 0.005 -0.000 0.003 2.495
-0.013 0.000 -0.004 7.379 -0.006 0.006 0.000 0.002
-0.007 0.010 0.005 -0.006 7.377 0.001 -0.005 -0.003
0.000 0.003 -0.000 0.001 0.002 0.001 -0.002 0.004
-0.001 -0.007 0.002 -0.003 -0.004 -0.001 0.004 -0.006
-0.001 -0.006 -0.001 0.000 -0.002 0.000 0.004 0.000
0.000 0.002 -0.006 -0.001 0.000 -0.002 -0.003 0.001
0.002 0.000 0.001 -0.005 -0.001 -0.000 -0.002 -0.002
-0.002 -0.010 -0.001 0.001 -0.003 0.000 0.006 0.000
0.001 0.003 -0.009 -0.001 0.001 -0.004 -0.005 0.001
0.002 0.001 0.002 -0.008 -0.002 -0.000 -0.004 -0.004
total augmentation occupancy for first ion, spin component: 1
2.003 -0.000 -0.000 0.000 0.000 0.018 -0.001 -0.001 0.003 0.008 0.001 -0.001 0.013 0.107 -0.085 -0.006
-0.000 2.004 0.000 -0.000 -0.000 -0.001 0.019 0.003 -0.002 -0.000 0.005 0.004 -0.069 0.013 0.107 0.044
-0.000 0.000 2.003 0.001 -0.001 -0.001 0.003 0.013 0.004 -0.002 0.001 -0.003 0.040 0.087 0.076 -0.023
0.000 -0.000 0.001 2.004 0.000 0.003 -0.002 0.004 0.017 -0.000 0.001 0.002 0.108 0.095 0.088 -0.065
0.000 -0.000 -0.001 0.000 2.003 0.008 -0.000 -0.002 -0.000 0.016 0.004 0.001 -0.032 0.077 -0.047 0.021
0.018 -0.001 -0.001 0.003 0.008 0.106 -0.007 0.005 0.015 0.068 0.001 -0.004 -0.030 0.309 -0.229 0.012
-0.001 0.019 0.003 -0.002 -0.000 -0.007 0.101 0.010 -0.011 0.015 0.042 0.000 -0.360 0.057 0.300 0.122
-0.001 0.003 0.013 0.004 -0.002 0.005 0.010 0.056 0.016 0.006 -0.009 -0.008 0.101 0.089 0.262 -0.025
0.003 -0.002 0.004 0.017 -0.000 0.015 -0.011 0.016 0.098 -0.003 0.024 -0.001 0.299 0.187 0.099 -0.088
0.008 -0.000 -0.002 -0.000 0.016 0.068 0.015 0.006 -0.003 0.100 0.022 -0.005 -0.133 0.233 -0.199 0.051
0.001 0.005 0.001 0.001 0.004 0.001 0.042 -0.009 0.024 0.022 1.714 0.094 -0.077 0.084 0.007 0.039
-0.001 0.004 -0.003 0.002 0.001 -0.004 0.000 -0.008 -0.001 -0.005 0.094 0.012 -0.012 -0.038 -0.035 0.003
0.013 -0.069 0.040 0.108 -0.032 -0.030 -0.360 0.101 0.299 -0.133 -0.077 -0.012 3.942 0.317 -0.129 -1.295
0.107 0.013 0.087 0.095 0.077 0.309 0.057 0.089 0.187 0.233 0.084 -0.038 0.317 3.385 0.141 -0.088
-0.085 0.107 0.076 0.088 -0.047 -0.229 0.300 0.262 0.099 -0.199 0.007 -0.035 -0.129 0.141 3.958 0.080
-0.006 0.044 -0.023 -0.065 0.021 0.012 0.122 -0.025 -0.088 0.051 0.039 0.003 -1.295 -0.088 0.080 0.448
-0.065 -0.009 -0.052 -0.056 -0.048 -0.092 -0.020 -0.029 -0.053 -0.076 0.003 0.013 -0.087 -0.978 -0.034 0.024
0.051 -0.064 -0.046 -0.051 0.030 0.076 -0.089 -0.076 -0.022 0.067 0.029 0.012 0.079 -0.033 -1.227 -0.036
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.14920 12.14920 12.14920
Ewald 2465.77605 2384.86443 1774.20503 732.27207 -364.29648 -120.86835
Hartree 3694.18766 3777.56163 3209.93701 654.50447 -374.52178 -180.87769
E(xc) -383.55810 -384.18941 -384.33342 0.19491 0.12481 0.19678
Local -7204.53923 -7231.44453 -6049.29204 -1383.74539 745.37886 312.27613
n-local -108.94828 -112.68116 -114.50268 0.48535 2.41788 2.58477
augment 191.30591 193.03271 192.01830 -0.40528 -0.70441 -1.25988
Kinetic 1328.80123 1356.07800 1355.41547 -2.98512 -8.43568 -12.22900
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.8255431 -4.6291235 -4.4031271 0.3210204 -0.0368094 -0.1772397
in kB -2.2907780 -2.1975339 -2.0902490 0.1523946 -0.0174741 -0.0841391
external PRESSURE = -2.1928536 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.698E+01 -.392E+02 -.892E+02 0.874E+01 0.388E+02 0.933E+02 -.177E+01 0.372E+00 -.403E+01 -.306E-02 -.572E-02 0.726E-03
-.748E+02 -.211E+02 0.484E+02 0.852E+02 0.114E+00 -.472E+02 -.105E+02 0.210E+02 -.116E+01 0.162E-01 0.252E-02 -.114E-01
0.226E+03 0.804E+02 0.541E+01 -.220E+03 -.781E+02 -.200E+02 -.560E+01 -.230E+01 0.146E+02 -.206E-02 -.491E-02 0.254E-02
-.815E+02 0.193E+03 0.889E+02 0.743E+02 -.194E+03 -.774E+02 0.724E+01 0.898E+00 -.116E+02 -.571E-02 -.473E-02 0.945E-03
-.146E+03 -.163E+03 -.129E+02 0.148E+03 0.165E+03 0.132E+02 -.155E+01 -.209E+01 -.296E+00 0.650E-02 0.503E-02 -.473E-02
0.370E+02 -.675E+02 0.207E+03 -.379E+02 0.682E+02 -.210E+03 0.902E+00 -.622E+00 0.244E+01 0.853E-02 0.119E-02 -.102E-01
-.501E+02 -.936E+02 -.164E+03 0.504E+02 0.935E+02 0.164E+03 -.253E+00 0.114E+00 0.422E+00 -.354E-02 0.119E-02 0.253E-02
-.203E+03 -.954E+02 -.787E+02 0.204E+03 0.956E+02 0.785E+02 -.226E+00 -.226E+00 0.195E+00 -.558E-02 0.138E-02 0.864E-03
-.425E+02 0.833E+02 -.233E+03 0.426E+02 -.832E+02 0.233E+03 -.127E+00 -.455E-01 -.207E+00 -.592E-03 0.435E-02 0.304E-02
0.136E+03 0.238E+03 -.759E+02 -.137E+03 -.241E+03 0.768E+02 0.571E+00 0.295E+01 -.909E+00 -.790E-04 0.715E-04 0.997E-03
0.255E+03 -.925E+02 -.796E+02 -.258E+03 0.942E+02 0.806E+02 0.236E+01 -.176E+01 -.100E+01 -.420E-02 -.447E-02 0.445E-02
-.244E+03 0.129E+03 0.424E+02 0.247E+03 -.130E+03 -.429E+02 -.312E+01 0.611E+00 0.507E+00 -.351E-02 -.176E-02 -.214E-02
0.486E+02 0.162E+03 0.230E+03 -.497E+02 -.163E+03 -.233E+03 0.106E+01 0.127E+01 0.288E+01 -.273E-02 0.242E-02 0.269E-02
-.333E+02 -.321E+02 -.584E+02 0.341E+02 0.320E+02 0.638E+02 -.793E+00 0.777E-01 -.546E+01 0.752E-03 0.766E-03 0.292E-03
-.788E+02 -.135E+02 0.288E+02 0.837E+02 0.127E+02 -.311E+02 -.487E+01 0.849E+00 0.231E+01 -.105E-03 0.664E-03 -.296E-03
-.242E+01 -.812E+02 0.136E+02 0.902E+00 0.861E+02 -.149E+02 0.151E+01 -.484E+01 0.129E+01 0.132E-02 0.227E-03 -.660E-03
0.209E+02 -.709E+02 0.424E+02 -.221E+02 0.759E+02 -.434E+02 0.118E+01 -.499E+01 0.104E+01 0.101E-02 0.761E-03 -.153E-02
0.560E+02 0.132E+02 0.467E+02 -.606E+02 -.162E+02 -.471E+02 0.467E+01 0.295E+01 0.462E+00 -.910E-03 -.704E-03 -.144E-02
-.380E+02 0.874E+01 0.747E+02 0.414E+02 -.104E+02 -.786E+02 -.340E+01 0.174E+01 0.390E+01 0.329E-03 0.286E-03 -.559E-03
0.985E+02 -.182E+02 0.857E+02 -.105E+03 0.167E+02 -.907E+02 0.611E+01 0.149E+01 0.504E+01 -.138E-02 -.131E-02 -.256E-03
0.402E+02 -.266E+02 -.336E+02 -.456E+02 0.254E+02 0.384E+02 0.541E+01 0.110E+01 -.476E+01 -.155E-02 -.832E-03 0.215E-02
-.812E+02 0.303E+02 -.134E+01 0.845E+02 -.343E+02 -.256E+00 -.332E+01 0.404E+01 0.160E+01 0.809E-04 -.855E-03 -.169E-03
-.420E+02 -.600E+02 0.185E+02 0.422E+02 0.638E+02 -.225E+02 -.210E+00 -.386E+01 0.397E+01 -.501E-03 -.179E-03 0.583E-03
-.562E+02 -.401E+02 -.650E+02 0.585E+02 0.422E+02 0.694E+02 -.228E+01 -.211E+01 -.439E+01 -.352E-03 0.259E-03 0.965E-03
-.326E+02 -.842E+01 -.866E+02 0.349E+02 0.101E+02 0.912E+02 -.235E+01 -.169E+01 -.456E+01 -.702E-03 -.120E-04 -.685E-03
-.446E+02 0.710E+02 -.295E+02 0.473E+02 -.755E+02 0.280E+02 -.268E+01 0.450E+01 0.154E+01 -.171E-03 0.440E-03 0.399E-03
0.479E+02 0.294E+02 -.660E+02 -.529E+02 -.310E+02 0.674E+02 0.508E+01 0.154E+01 -.134E+01 0.157E-03 0.676E-03 -.259E-04
0.280E+02 -.772E+02 -.603E+02 -.310E+02 0.815E+02 0.620E+02 0.292E+01 -.431E+01 -.170E+01 0.152E-03 -.926E-03 0.129E-03
-.147E+02 0.854E+02 0.186E+01 0.189E+02 -.887E+02 -.356E+01 -.422E+01 0.325E+01 0.170E+01 -.726E-03 0.719E-03 0.232E-03
0.297E+02 0.441E+02 -.789E+02 -.302E+02 -.447E+02 0.841E+02 0.514E+00 0.614E+00 -.520E+01 -.110E-03 0.372E-03 -.804E-03
0.755E+02 0.572E+02 0.184E+02 -.800E+02 -.592E+02 -.206E+02 0.448E+01 0.196E+01 0.222E+01 0.571E-03 0.574E-03 0.487E-03
0.920E+02 0.477E+01 0.192E+02 -.967E+02 -.613E+01 -.215E+02 0.466E+01 0.136E+01 0.229E+01 0.240E-03 -.263E-03 0.812E-03
0.450E+02 -.767E+02 -.896E+00 -.440E+02 0.820E+02 -.539E+00 -.103E+01 -.531E+01 0.144E+01 -.372E-03 0.206E-04 0.419E-03
0.494E+02 -.118E+02 -.798E+02 -.502E+02 0.117E+02 0.850E+02 0.790E+00 0.102E+00 -.521E+01 -.272E-03 -.370E-03 -.399E-03
-.728E+02 0.109E+02 -.403E+02 0.751E+02 -.887E+01 0.449E+02 -.223E+01 -.209E+01 -.461E+01 -.300E-03 -.117E-03 0.580E-04
-.473E+02 0.848E+02 0.372E+01 0.484E+02 -.900E+02 -.365E+01 -.106E+01 0.527E+01 -.101E+00 -.432E-03 -.244E-04 -.198E-03
-.711E+02 -.304E+01 0.606E+02 0.738E+02 0.514E+01 -.648E+02 -.271E+01 -.210E+01 0.412E+01 -.426E-03 -.633E-03 0.581E-04
-.210E+02 0.399E+01 0.911E+02 0.232E+02 -.212E+01 -.956E+02 -.222E+01 -.185E+01 0.449E+01 -.648E-03 -.335E-03 0.793E-03
0.705E+02 0.215E+02 0.518E+02 -.759E+02 -.204E+02 -.521E+02 0.546E+01 -.111E+01 0.223E+00 0.961E-03 0.577E-04 0.461E-03
0.209E+00 0.902E+02 0.332E+02 0.268E+00 -.955E+02 -.333E+02 -.477E+00 0.534E+01 0.922E-01 -.217E-03 0.809E-03 0.342E-03
0.153E+03 -.346E+03 0.134E+03 -.131E+03 0.371E+03 -.120E+03 -.223E+02 -.256E+02 -.143E+02 0.757E-02 -.104E-01 0.136E-01
-----------------------------------------------------------------------------------------------
0.244E+02 0.349E+01 0.121E+02 -.284E-13 0.568E-13 0.199E-12 -.243E+02 -.349E+01 -.121E+02 0.411E-02 -.138E-01 0.499E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.64327 7.78197 7.97523 -0.007545 -0.019910 0.018297
9.36460 10.77669 5.66610 0.018948 0.023664 -0.011437
5.75443 7.02223 8.25051 -0.008146 -0.004006 -0.000882
8.53639 6.28697 6.91063 -0.004850 -0.011931 -0.000830
10.30967 11.80575 6.05775 0.006522 0.001389 -0.018455
8.79974 10.96767 4.34119 0.012987 0.001271 -0.006122
8.83119 8.45209 9.69775 -0.014821 0.002239 0.005747
10.24935 8.92760 9.37901 -0.005381 0.004306 0.008184
8.79950 7.35905 10.76895 -0.005536 -0.008845 0.008782
5.54757 5.64394 8.65277 0.001871 -0.007579 0.004066
4.68830 7.90384 8.69356 -0.011034 -0.012509 0.010272
9.96638 6.05130 6.98142 -0.008665 -0.000004 -0.003305
7.93068 5.73883 5.71168 -0.013246 0.003380 0.001875
10.45934 11.78107 7.14730 0.032352 -0.015051 0.001761
11.29308 11.63732 5.58426 -0.019899 0.024342 -0.024309
9.98322 12.83444 5.78196 -0.003353 0.005877 0.031050
8.55187 12.03170 4.12428 -0.020439 -0.017929 -0.013043
7.87298 10.38151 4.25401 0.044486 -0.033332 -0.023429
9.49142 10.62285 3.55359 0.041324 0.030755 -0.001095
6.33620 9.27448 6.40727 0.036050 0.019648 0.019663
8.60193 10.66698 6.33989 -0.001632 -0.004877 -0.007689
10.90207 8.10279 9.05679 -0.014630 0.010199 0.005720
10.27789 9.69524 8.59279 -0.022872 0.005325 -0.006364
10.70877 9.35776 10.28704 -0.015248 0.016404 -0.004849
9.28281 7.71332 11.69581 0.011894 0.009955 0.011372
9.34091 6.45587 10.44497 0.003403 0.009859 0.011652
7.77278 7.05555 11.02590 0.014399 0.005317 0.013047
8.23746 9.31632 10.03954 -0.012334 -0.005674 0.009712
6.38401 5.01242 8.31860 0.004000 -0.001909 -0.000895
5.44082 5.52185 9.75360 0.008492 -0.005583 -0.005634
4.61954 5.24492 8.19647 0.010124 -0.009127 0.000344
3.72709 7.61623 8.22236 -0.001234 -0.001805 0.012274
4.90083 8.94453 8.40797 -0.006808 0.002045 0.005736
4.52785 7.87692 9.79396 0.000644 -0.006620 -0.000385
10.39005 6.47614 7.90194 -0.000281 -0.020308 -0.006988
10.17901 4.96371 6.99779 -0.007508 -0.011994 -0.027836
10.52422 6.48425 6.12491 -0.013670 0.007246 -0.006782
8.39699 6.12489 4.78091 -0.014256 0.020557 0.004028
6.85535 5.96949 5.67708 -0.008595 -0.005506 0.007256
8.03591 4.63511 5.69496 -0.000361 0.005157 -0.012136
7.07359 9.47798 7.01215 -0.005149 -0.004436 -0.008373
-----------------------------------------------------------------------------------
total drift: 0.011576 -0.016462 -0.008518
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -214.8273557832 eV
energy without entropy= -214.8531871071 energy(sigma->0) = -214.83596622
d Force = 0.4977809E-02[ 0.484E-02, 0.512E-02] d Energy = 0.5000806E-02-0.230E-04
d Force = 0.4585744E+01[ 0.461E+01, 0.456E+01] d Ewald = 0.4585741E+01 0.292E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.113E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 17.7636
eigenvalue spectrum of G is 74.1874 74.1874 45.8526 45.8526 7.2263 7.2263 1.1126 1.1126 1.9295 1.9295
1.2522 1.2522 0.9413 1.1961 1.1961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.3542439E-02 (-0.4327855E+00)
number of electron 97.9999968 magnetization
augmentation part 10.2518163 magnetization
free energy = -0.214830896594E+03 energy without entropy= -0.214856865331E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 2) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.5205911E-02 (-0.7022851E-02)
number of electron 97.9999968 magnetization
augmentation part 10.2525113 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9765
0.9765
free energy = -0.214836102505E+03 energy without entropy= -0.214861880638E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 3) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.8025632E-03 (-0.3153191E-02)
number of electron 97.9999968 magnetization
augmentation part 10.2512071 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8717
1.4480 0.2954
free energy = -0.214836905068E+03 energy without entropy= -0.214864365862E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 4) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1887516E-02 (-0.1968446E-02)
number of electron 97.9999968 magnetization
augmentation part 10.2518558 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1860
2.2813 1.0236 0.2531
free energy = -0.214835017552E+03 energy without entropy= -0.214860896275E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 5) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.4943805E-03 (-0.1248428E-03)
number of electron 97.9999968 magnetization
augmentation part 10.2518003 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1764
2.3260 1.0631 1.0631 0.2535
free energy = -0.214835511932E+03 energy without entropy= -0.214861437362E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 6) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.5427924E-05 (-0.1440657E-04)
number of electron 97.9999968 magnetization
augmentation part 10.2518868 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1866
2.3688 0.2535 0.7940 1.2585 1.2585
free energy = -0.214835517360E+03 energy without entropy= -0.214861397773E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 7) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.3169152E-05 (-0.2301963E-05)
number of electron 97.9999968 magnetization
augmentation part 10.2518868 magnetization
free energy = -0.214835520529E+03 energy without entropy= -0.214861376181E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.5464 2 -71.9861 3 -72.2529 4 -72.3869 5 -58.1232
6 -58.0630 7 -58.6147 8 -58.1174 9 -58.2018 10 -58.3492
11 -58.3655 12 -58.4724 13 -58.4078 14 -41.1028 15 -40.8460
16 -40.7267 17 -40.6957 18 -41.0016 19 -40.7989 20 -43.6177
21 -41.8604 22 -41.4075 23 -41.3416 24 -41.3354 25 -41.3987
26 -41.4452 27 -41.4787 28 -41.5705 29 -41.2006 30 -40.9383
31 -41.0024 32 -41.0222 33 -41.2388 34 -40.9515 35 -41.4763
36 -41.1001 37 -40.9799 38 -40.9685 39 -41.2889 40 -41.0451
41 -79.2457
E-fermi : -3.9504 XC(G=0): -1.3441 alpha+bet : -0.6947
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3801 2.00000
2 -25.1685 2.00000
3 -25.0556 2.00000
4 -24.9733 2.00000
5 -24.9474 2.00000
6 -22.8848 2.00000
7 -21.4624 2.00000
8 -21.4189 2.00000
9 -21.1775 2.00000
10 -19.1201 2.00000
11 -16.8032 2.00000
12 -16.6872 2.00000
13 -16.6354 2.00000
14 -16.4661 2.00000
15 -14.5937 2.00000
16 -14.4751 2.00000
17 -14.1113 2.00000
18 -13.8811 2.00000
19 -12.0576 2.00000
20 -11.2006 2.00000
21 -10.9228 2.00000
22 -10.7274 2.00000
23 -10.5257 2.00000
24 -10.3771 2.00000
25 -10.2360 2.00000
26 -10.1888 2.00000
27 -10.1233 2.00000
28 -10.0566 2.00000
29 -9.9226 2.00000
30 -9.8757 2.00000
31 -9.5877 2.00000
32 -9.0691 2.00000
33 -8.7662 2.00000
34 -8.6989 2.00000
35 -8.6683 2.00000
36 -8.5367 2.00000
37 -8.3350 2.00000
38 -8.1806 2.00000
39 -8.1155 2.00000
40 -7.9831 2.00000
41 -7.9216 2.00000
42 -7.8408 2.00000
43 -7.2094 2.00000
44 -6.8482 2.00000
45 -6.3988 2.00000
46 -6.0412 2.00000
47 -4.3901 2.00801
48 -4.1244 2.01161
49 -4.1106 1.98038
50 -1.0298 -0.00000
51 -0.3318 -0.00000
52 -0.1261 -0.00000
53 0.1001 -0.00000
54 0.1985 -0.00000
55 0.3189 -0.00000
56 0.4117 -0.00000
57 0.6111 -0.00000
58 0.6836 -0.00000
59 0.7519 -0.00000
60 0.7942 -0.00000
61 0.8311 -0.00000
62 0.8962 -0.00000
63 1.0333 -0.00000
64 1.0816 -0.00000
65 1.1063 -0.00000
66 1.1559 -0.00000
67 1.2301 -0.00000
68 1.2910 -0.00000
69 1.3294 -0.00000
70 1.4150 0.00000
71 1.4780 0.00000
72 1.5720 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-24.680 0.012 0.000 0.028 0.016 7.377 -0.005 -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 12.14920 12.14920 12.14920
Ewald 2459.48038 2379.84884 1777.84229 736.69435 -359.08639 -124.94094
Hartree 3688.42157 3772.71957 3212.79743 658.28202 -369.80508 -184.35458
E(xc) -383.55768 -384.18625 -384.32782 0.19462 0.12443 0.19570
Local -7192.41285 -7221.64047 -6055.82136 -1391.90577 735.35108 319.79686
n-local -108.95121 -112.65277 -114.46207 0.51422 2.42587 2.55776
augment 191.29370 193.03013 192.01439 -0.40964 -0.69717 -1.25414
Kinetic 1328.76537 1356.09006 1355.36261 -3.04166 -8.35982 -12.12688
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.8115223 -4.6416825 -4.4453240 0.3281461 -0.0470762 -0.1262096
in kB -2.2841221 -2.2034958 -2.1102807 0.1557773 -0.0223480 -0.0599141
external PRESSURE = -2.1992995 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.638E+01 -.382E+02 -.901E+02 0.814E+01 0.379E+02 0.942E+02 -.176E+01 0.311E+00 -.403E+01 -.439E-02 0.163E-02 0.156E-02
-.750E+02 -.197E+02 0.480E+02 0.856E+02 -.128E+01 -.469E+02 -.106E+02 0.210E+02 -.112E+01 0.969E-02 -.565E-03 -.723E-02
0.226E+03 0.798E+02 0.617E+01 -.221E+03 -.774E+02 -.208E+02 -.553E+01 -.233E+01 0.146E+02 -.162E-02 -.161E-02 0.205E-02
-.812E+02 0.194E+03 0.881E+02 0.740E+02 -.195E+03 -.764E+02 0.726E+01 0.109E+01 -.117E+02 -.198E-02 -.227E-02 0.129E-03
-.145E+03 -.163E+03 -.133E+02 0.147E+03 0.165E+03 0.136E+02 -.153E+01 -.210E+01 -.291E+00 0.283E-02 0.219E-02 -.412E-02
0.371E+02 -.670E+02 0.207E+03 -.380E+02 0.677E+02 -.209E+03 0.915E+00 -.625E+00 0.242E+01 0.550E-02 0.424E-03 -.487E-02
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0.136E+03 0.238E+03 -.759E+02 -.136E+03 -.241E+03 0.768E+02 0.558E+00 0.295E+01 -.909E+00 0.278E-03 0.258E-02 -.422E-05
0.255E+03 -.923E+02 -.796E+02 -.257E+03 0.940E+02 0.806E+02 0.236E+01 -.174E+01 -.102E+01 -.623E-03 -.428E-02 0.178E-02
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0.489E+02 0.161E+03 0.230E+03 -.499E+02 -.162E+03 -.233E+03 0.106E+01 0.125E+01 0.288E+01 -.265E-02 0.400E-03 -.187E-02
-.337E+02 -.316E+02 -.582E+02 0.346E+02 0.315E+02 0.637E+02 -.835E+00 0.117E+00 -.544E+01 0.358E-03 0.384E-03 -.787E-04
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0.217E+02 -.707E+02 0.420E+02 -.230E+02 0.757E+02 -.431E+02 0.124E+01 -.498E+01 0.102E+01 0.699E-03 0.242E-03 -.827E-03
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0.987E+02 -.186E+02 0.855E+02 -.105E+03 0.172E+02 -.905E+02 0.614E+01 0.147E+01 0.504E+01 -.305E-03 -.439E-03 0.126E-03
0.402E+02 -.259E+02 -.336E+02 -.456E+02 0.247E+02 0.383E+02 0.540E+01 0.113E+01 -.476E+01 -.628E-03 -.629E-03 0.756E-03
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-.563E+02 -.404E+02 -.648E+02 0.586E+02 0.425E+02 0.691E+02 -.229E+01 -.213E+01 -.438E+01 -.819E-04 0.156E-03 0.650E-03
-.328E+02 -.851E+01 -.864E+02 0.352E+02 0.102E+02 0.910E+02 -.237E+01 -.170E+01 -.455E+01 -.401E-03 -.117E-03 -.212E-03
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0.477E+02 0.295E+02 -.661E+02 -.528E+02 -.310E+02 0.675E+02 0.508E+01 0.156E+01 -.137E+01 0.104E-04 0.254E-03 0.164E-03
0.282E+02 -.771E+02 -.602E+02 -.312E+02 0.814E+02 0.619E+02 0.293E+01 -.431E+01 -.170E+01 -.156E-03 -.267E-03 0.250E-03
-.149E+02 0.854E+02 0.186E+01 0.191E+02 -.886E+02 -.356E+01 -.423E+01 0.323E+01 0.171E+01 -.460E-03 0.412E-03 0.195E-03
0.295E+02 0.441E+02 -.789E+02 -.300E+02 -.448E+02 0.841E+02 0.508E+00 0.618E+00 -.521E+01 -.140E-03 0.248E-03 -.250E-03
0.753E+02 0.574E+02 0.184E+02 -.798E+02 -.594E+02 -.206E+02 0.447E+01 0.198E+01 0.222E+01 0.146E-03 0.342E-03 0.283E-03
0.920E+02 0.479E+01 0.192E+02 -.967E+02 -.615E+01 -.215E+02 0.466E+01 0.136E+01 0.229E+01 0.168E-03 -.177E-03 0.593E-03
0.449E+02 -.767E+02 -.956E+00 -.439E+02 0.820E+02 -.466E+00 -.101E+01 -.531E+01 0.143E+01 -.231E-03 -.187E-04 0.254E-03
0.493E+02 -.116E+02 -.798E+02 -.501E+02 0.115E+02 0.850E+02 0.787E+00 0.114E+00 -.522E+01 -.253E-03 -.258E-03 -.194E-03
-.729E+02 0.109E+02 -.402E+02 0.751E+02 -.888E+01 0.449E+02 -.224E+01 -.208E+01 -.462E+01 0.135E-03 0.921E-05 0.158E-03
-.475E+02 0.846E+02 0.408E+01 0.485E+02 -.899E+02 -.403E+01 -.107E+01 0.526E+01 -.760E-01 0.714E-04 -.236E-03 -.195E-03
-.709E+02 -.331E+01 0.607E+02 0.735E+02 0.545E+01 -.649E+02 -.269E+01 -.212E+01 0.412E+01 -.527E-04 -.320E-03 -.151E-03
-.209E+02 0.357E+01 0.911E+02 0.231E+02 -.167E+01 -.955E+02 -.222E+01 -.188E+01 0.448E+01 -.264E-03 -.127E-03 -.657E-04
0.705E+02 0.214E+02 0.518E+02 -.760E+02 -.203E+02 -.520E+02 0.546E+01 -.110E+01 0.214E+00 0.224E-03 0.103E-05 -.934E-04
0.196E+00 0.900E+02 0.336E+02 0.285E+00 -.954E+02 -.337E+02 -.481E+00 0.534E+01 0.128E+00 -.132E-03 0.366E-04 -.158E-03
0.152E+03 -.347E+03 0.134E+03 -.129E+03 0.372E+03 -.120E+03 -.225E+02 -.255E+02 -.142E+02 0.391E-02 -.613E-02 0.809E-02
-----------------------------------------------------------------------------------------------
0.246E+02 0.339E+01 0.120E+02 -.142E-12 -.568E-13 -.142E-12 -.246E+02 -.340E+01 -.120E+02 0.603E-02 -.675E-02 -.114E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.63947 7.77708 7.98025 -0.008668 -0.013274 0.016870
9.37663 10.77750 5.66014 0.003121 0.009506 -0.005651
5.74965 7.01895 8.25207 -0.006114 -0.009536 -0.000940
8.53180 6.28206 6.91314 -0.004670 -0.005464 0.001914
10.31573 11.81099 6.05265 0.008026 0.009347 0.021122
8.81123 10.96859 4.33579 0.011131 -0.003088 -0.022584
8.82535 8.45243 9.70269 -0.007689 -0.010466 0.002258
10.24171 8.93006 9.37885 -0.016891 0.016042 -0.000032
8.80025 7.36035 10.77505 0.002981 0.000941 0.009150
5.54791 5.63969 8.65438 -0.002969 -0.009007 -0.001010
4.68290 7.89824 8.69829 -0.004314 -0.003870 0.008650
9.96295 6.05028 6.97844 -0.011626 -0.011055 -0.012843
7.92558 5.74080 5.71103 -0.012056 -0.000766 0.001981
10.47443 11.77858 7.14151 0.029703 -0.013743 -0.022035
11.29619 11.65450 5.57012 -0.009067 0.020353 -0.028492
9.97892 12.83920 5.78823 -0.004380 0.010797 0.028016
8.54922 12.03030 4.12424 -0.020336 -0.015189 -0.013316
7.89289 10.37003 4.24242 0.048164 -0.030844 -0.020162
9.51006 10.63825 3.54793 0.033575 0.032265 0.005040
6.33847 9.27593 6.41462 0.011628 0.016274 -0.003757
8.61432 10.66412 6.33406 -0.000072 -0.005810 -0.008726
10.89398 8.10511 9.05704 -0.005179 0.005623 0.003841
10.26624 9.69529 8.58980 -0.021107 0.000731 -0.000299
10.70328 9.36411 10.28384 -0.014901 0.015691 -0.002818
9.28748 7.71582 11.69956 0.009500 0.011013 0.008454
9.34242 6.45880 10.44849 0.005309 0.001836 0.013748
7.77575 7.05470 11.03711 0.006988 0.003716 0.012850
8.22968 9.31555 10.04366 -0.012014 -0.005838 0.010108
6.38725 5.01239 8.31947 0.001720 -0.005301 0.000586
5.44250 5.51696 9.75507 0.007132 -0.005274 -0.001125
4.62165 5.23619 8.19831 0.010650 -0.004797 0.001224
3.72139 7.61108 8.22775 -0.001692 -0.005304 0.008765
4.89357 8.94013 8.41503 -0.004633 -0.002017 0.005087
4.52346 7.86879 9.79869 0.002974 -0.006926 0.001980
10.38873 6.47285 7.89874 0.001604 -0.016696 0.000759
10.17903 4.96300 6.98983 -0.011007 -0.002867 -0.026763
10.51623 6.48785 6.12130 -0.012487 0.008300 -0.004550
8.39131 6.13304 4.78255 -0.015146 0.020768 0.004259
6.85007 5.97074 5.67818 -0.008903 -0.004789 0.009148
8.03165 4.63718 5.68708 0.000313 0.009566 -0.009325
7.07776 9.47601 7.01724 0.021401 -0.000848 0.008618
-----------------------------------------------------------------------------------
total drift: 0.005471 -0.023295 -0.013705
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -214.8355205295 eV
energy without entropy= -214.8613761809 energy(sigma->0) = -214.84413908
d Force = 0.8134063E-02[ 0.778E-02, 0.849E-02] d Energy = 0.8164746E-02-0.307E-04
d Force = 0.7673992E+01[ 0.775E+01, 0.760E+01] d Ewald = 0.7673987E+01 0.513E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.970E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 17.8475
eigenvalue spectrum of G is 68.8821 68.8821 48.3571 48.3571 9.6581 9.6581 3.0145 3.0145 1.0183 1.0183
1.2460 1.2460 1.0245 1.1679 1.1679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.3175406E-02 (-0.2745688E+00)
number of electron 97.9999967 magnetization
augmentation part 10.2511562 magnetization
free energy = -0.214838692766E+03 energy without entropy= -0.214864666534E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 2) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.3151762E-02 (-0.4370076E-02)
number of electron 97.9999967 magnetization
augmentation part 10.2512704 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0146
1.0146
free energy = -0.214841844528E+03 energy without entropy= -0.214867613582E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 3) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.5383058E-03 (-0.1917757E-02)
number of electron 97.9999967 magnetization
augmentation part 10.2503483 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8792
1.4586 0.2999
free energy = -0.214842382833E+03 energy without entropy= -0.214869470454E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 4) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1195325E-02 (-0.1394571E-02)
number of electron 97.9999967 magnetization
augmentation part 10.2509964 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1876
2.2986 1.0153 0.2490
free energy = -0.214841187508E+03 energy without entropy= -0.214867099436E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 5) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.3231862E-03 (-0.8348062E-04)
number of electron 97.9999967 magnetization
augmentation part 10.2509272 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1814
2.3266 1.0746 1.0746 0.2498
free energy = -0.214841510694E+03 energy without entropy= -0.214867472016E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 6) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.3951495E-05 (-0.1003812E-04)
number of electron 97.9999967 magnetization
augmentation part 10.2509729 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2000
2.3593 0.2498 1.4937 0.7519 1.1453
free energy = -0.214841514646E+03 energy without entropy= -0.214867440892E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 7) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.3968010E-05 (-0.1575008E-05)
number of electron 97.9999967 magnetization
augmentation part 10.2509729 magnetization
free energy = -0.214841518614E+03 energy without entropy= -0.214867424905E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.5467 2 -71.9884 3 -72.2568 4 -72.3861 5 -58.1240
6 -58.0638 7 -58.6141 8 -58.1172 9 -58.2017 10 -58.3507
11 -58.3708 12 -58.4720 13 -58.4073 14 -41.1057 15 -40.8447
16 -40.7189 17 -40.6931 18 -40.9993 19 -40.8002 20 -43.6117
21 -41.8624 22 -41.4032 23 -41.3443 24 -41.3357 25 -41.3959
26 -41.4461 27 -41.4814 28 -41.5670 29 -41.2022 30 -40.9428
31 -41.0077 32 -41.0278 33 -41.2446 34 -40.9564 35 -41.4746
36 -41.0998 37 -40.9802 38 -40.9677 39 -41.2865 40 -41.0462
41 -79.2459
E-fermi : -3.9539 XC(G=0): -1.3430 alpha+bet : -0.6947
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3806 2.00000
2 -25.1686 2.00000
3 -25.0554 2.00000
4 -24.9735 2.00000
5 -24.9478 2.00000
6 -22.8817 2.00000
7 -21.4614 2.00000
8 -21.4180 2.00000
9 -21.1771 2.00000
10 -19.1200 2.00000
11 -16.8011 2.00000
12 -16.6906 2.00000
13 -16.6350 2.00000
14 -16.4621 2.00000
15 -14.5943 2.00000
16 -14.4748 2.00000
17 -14.1141 2.00000
18 -13.8801 2.00000
19 -12.0566 2.00000
20 -11.1980 2.00000
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71 1.4778 0.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.14920 12.14920 12.14920
Ewald 2454.08777 2375.91868 1781.14624 740.89192 -356.12252 -128.40475
Hartree 3683.57232 3768.90211 3215.43403 661.84741 -366.88542 -187.24575
E(xc) -383.54563 -384.17168 -384.31226 0.19468 0.12283 0.19443
Local -7182.12391 -7213.94704 -6061.81806 -1399.61955 729.32049 326.09883
n-local -108.93592 -112.59126 -114.38507 0.54118 2.41757 2.53990
augment 191.28284 193.02746 192.01418 -0.41237 -0.68989 -1.25044
Kinetic 1328.65419 1355.99562 1355.30808 -3.11333 -8.22583 -12.02517
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.8591406 -4.7169031 -4.4636713 0.3299238 -0.0627720 -0.0929549
in kB -2.3067274 -2.2392045 -2.1189905 0.1566212 -0.0297991 -0.0441275
external PRESSURE = -2.2216408 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.544E+01 -.378E+02 -.909E+02 0.720E+01 0.375E+02 0.950E+02 -.176E+01 0.293E+00 -.403E+01 -.651E-02 -.169E-02 0.237E-02
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0.284E+02 -.770E+02 -.602E+02 -.313E+02 0.813E+02 0.619E+02 0.294E+01 -.430E+01 -.170E+01 -.259E-03 -.199E-03 0.206E-03
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0.294E+02 0.442E+02 -.789E+02 -.299E+02 -.448E+02 0.841E+02 0.504E+00 0.620E+00 -.521E+01 -.177E-03 0.382E-03 -.286E-03
0.752E+02 0.576E+02 0.184E+02 -.797E+02 -.596E+02 -.206E+02 0.447E+01 0.200E+01 0.222E+01 0.139E-03 0.491E-03 0.265E-03
0.920E+02 0.483E+01 0.192E+02 -.966E+02 -.620E+01 -.214E+02 0.467E+01 0.136E+01 0.228E+01 0.301E-03 -.132E-03 0.429E-03
0.449E+02 -.767E+02 -.101E+01 -.439E+02 0.820E+02 -.405E+00 -.101E+01 -.531E+01 0.141E+01 -.136E-03 -.142E-03 0.156E-03
0.493E+02 -.115E+02 -.798E+02 -.501E+02 0.113E+02 0.850E+02 0.785E+00 0.125E+00 -.522E+01 -.101E-03 -.216E-03 -.257E-03
-.729E+02 0.110E+02 -.402E+02 0.752E+02 -.890E+01 0.448E+02 -.225E+01 -.207E+01 -.461E+01 0.558E-04 0.212E-04 0.218E-03
-.476E+02 0.845E+02 0.434E+01 0.486E+02 -.898E+02 -.431E+01 -.108E+01 0.526E+01 -.592E-01 0.629E-04 -.224E-03 -.797E-04
-.707E+02 -.352E+01 0.608E+02 0.734E+02 0.567E+01 -.650E+02 -.267E+01 -.214E+01 0.413E+01 -.384E-04 -.256E-03 -.562E-04
-.208E+02 0.326E+01 0.910E+02 0.230E+02 -.133E+01 -.955E+02 -.222E+01 -.190E+01 0.447E+01 -.213E-03 -.137E-03 -.403E-04
0.706E+02 0.213E+02 0.518E+02 -.760E+02 -.202E+02 -.520E+02 0.546E+01 -.110E+01 0.208E+00 0.386E-05 0.297E-04 0.483E-04
0.192E+00 0.899E+02 0.339E+02 0.294E+00 -.953E+02 -.341E+02 -.483E+00 0.534E+01 0.153E+00 -.130E-03 -.228E-04 -.917E-04
0.150E+03 -.347E+03 0.135E+03 -.128E+03 0.372E+03 -.120E+03 -.227E+02 -.254E+02 -.141E+02 0.160E-02 -.429E-02 0.523E-02
-----------------------------------------------------------------------------------------------
0.248E+02 0.322E+01 0.118E+02 -.284E-12 -.568E-13 0.298E-12 -.248E+02 -.324E+01 -.119E+02 -.427E-02 -.497E-02 0.204E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.63644 7.77390 7.98396 -0.007640 -0.004957 0.009644
9.38651 10.77735 5.65543 0.012180 0.018968 -0.006377
5.74631 7.01585 8.25372 -0.012074 -0.013051 0.002738
8.52784 6.27898 6.91522 0.001884 -0.008920 0.002033
10.32094 11.81532 6.04913 0.003170 0.019325 -0.016616
8.82066 10.96961 4.33123 0.006917 -0.006632 -0.020107
8.82105 8.45176 9.70598 -0.014447 -0.002265 0.007547
10.23547 8.93218 9.37828 -0.008970 -0.006026 0.003159
8.80087 7.36101 10.77975 0.016244 0.011668 0.014446
5.54785 5.63564 8.65595 0.007468 0.000553 -0.002621
4.67871 7.89338 8.70221 0.002418 -0.008010 0.008570
9.95997 6.04994 6.97611 -0.015304 -0.008847 -0.006837
7.92152 5.74264 5.71077 -0.022879 0.011578 0.000596
10.48660 11.77720 7.13623 0.031650 -0.012899 -0.007438
11.29952 11.66844 5.55872 -0.023288 0.019718 -0.018509
9.97546 12.84347 5.79220 0.002603 -0.010851 0.035701
8.54771 12.02972 4.12444 -0.017807 -0.020607 -0.011761
7.90887 10.36153 4.23368 0.052163 -0.026860 -0.021883
9.52480 10.65062 3.54313 0.026321 0.033665 0.010633
6.33910 9.27750 6.42000 0.026586 0.021681 0.005360
8.62444 10.66082 6.32922 -0.000994 -0.004758 -0.007874
10.88827 8.10694 9.05684 -0.008732 0.016550 0.007030
10.25687 9.69515 8.58736 -0.020432 0.007844 -0.005085
10.69840 9.36874 10.28129 -0.014349 0.017316 -0.001926
9.29121 7.71849 11.70225 0.003391 0.007605 0.000579
9.34355 6.46023 10.45232 0.005820 -0.002709 0.014257
7.77796 7.05443 11.04569 0.000017 0.000578 0.014458
8.22382 9.31418 10.04711 -0.007227 -0.014245 0.005904
6.38910 5.01115 8.32068 0.001593 -0.007545 0.001071
5.44329 5.51268 9.75655 0.006299 -0.005900 0.001874
4.62311 5.22952 8.20003 0.001901 -0.006072 -0.002469
3.71721 7.60614 8.23210 -0.003635 -0.007050 0.004963
4.88787 8.93618 8.42082 -0.003357 -0.004074 0.004347
4.51984 7.86174 9.80258 0.005394 -0.006362 0.003436
10.38731 6.47100 7.89652 0.000969 -0.018019 -0.001177
10.17844 4.96310 6.98400 -0.012188 -0.001424 -0.026973
10.50971 6.49112 6.11861 -0.010920 0.008590 -0.004313
8.38676 6.13983 4.78406 -0.016024 0.018308 0.005501
6.84567 5.97219 5.67912 -0.002477 -0.006734 0.010375
8.02810 4.63935 5.68153 0.002418 0.006599 -0.007989
7.08198 9.47451 7.01985 0.005337 -0.005727 -0.004268
-----------------------------------------------------------------------------------
total drift: -0.004121 -0.019538 -0.021742
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -214.8415186136 eV
energy without entropy= -214.8674249053 energy(sigma->0) = -214.85015404
d Force = 0.5976741E-02[ 0.578E-02, 0.617E-02] d Energy = 0.5998084E-02-0.213E-04
d Force = 0.6018786E+01[ 0.607E+01, 0.597E+01] d Ewald = 0.6018794E+01-0.829E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.104E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 16.9569
eigenvalue spectrum of G is 64.2736 64.2736 43.8332 43.8332 11.9482 11.9482 2.9695 2.9695 1.0380 1.0380
1.4753 1.4753 1.1678 1.1678 0.9422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.3394242E-02 (-0.2475832E+00)
number of electron 97.9999965 magnetization
augmentation part 10.2505977 magnetization
free energy = -0.214844908887E+03 energy without entropy= -0.214870918489E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 2) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.2773115E-02 (-0.3856406E-02)
number of electron 97.9999965 magnetization
augmentation part 10.2507643 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0827
1.0827
free energy = -0.214847682003E+03 energy without entropy= -0.214873491418E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 3) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.5146961E-03 (-0.1628682E-02)
number of electron 97.9999965 magnetization
augmentation part 10.2498220 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9071
1.5070 0.3072
free energy = -0.214848196699E+03 energy without entropy= -0.214875263464E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 4) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1070633E-02 (-0.1323250E-02)
number of electron 97.9999965 magnetization
augmentation part 10.2504216 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1886
2.3115 1.0059 0.2484
free energy = -0.214847126065E+03 energy without entropy= -0.214873070952E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 5) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.2808101E-03 (-0.7453745E-04)
number of electron 97.9999965 magnetization
augmentation part 10.2503362 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1842
2.3370 1.0754 1.0754 0.2490
free energy = -0.214847406875E+03 energy without entropy= -0.214873409688E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 6) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.4187646E-05 (-0.8666169E-05)
number of electron 97.9999965 magnetization
augmentation part 10.2503362 magnetization
free energy = -0.214847411063E+03 energy without entropy= -0.214873383811E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.5463 2 -71.9912 3 -72.2621 4 -72.3839 5 -58.1240
6 -58.0648 7 -58.6117 8 -58.1171 9 -58.2001 10 -58.3510
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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 12.14920 12.14920 12.14920
Ewald 2448.60706 2372.81742 1784.48663 744.63550 -353.21219 -131.52289
Hartree 3678.61726 3765.78431 3218.20728 665.14918 -364.01384 -189.85093
E(xc) -383.54202 -384.16521 -384.30473 0.19436 0.12068 0.19335
Local -7171.63754 -7207.74885 -6067.99116 -1406.66672 723.40974 331.77854
n-local -108.94306 -112.56112 -114.33880 0.56858 2.41590 2.52868
augment 191.27399 193.02608 192.01248 -0.41425 -0.68159 -1.24781
Kinetic 1328.62168 1355.95090 1355.28391 -3.15403 -8.10054 -11.95358
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.8534245 -4.7472702 -4.4951808 0.3126180 -0.0618413 -0.0746325
in kB -2.3040138 -2.2536203 -2.1339487 0.1484058 -0.0293573 -0.0354295
external PRESSURE = -2.2305276 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.468E+01 -.373E+02 -.917E+02 0.646E+01 0.370E+02 0.957E+02 -.175E+01 0.279E+00 -.403E+01 -.140E-01 -.138E-01 0.333E-02
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-.477E+02 0.845E+02 0.464E+01 0.487E+02 -.897E+02 -.463E+01 -.109E+01 0.526E+01 -.386E-01 -.711E-03 0.791E-05 -.191E-03
-.705E+02 -.375E+01 0.609E+02 0.732E+02 0.592E+01 -.650E+02 -.265E+01 -.216E+01 0.413E+01 -.640E-03 -.836E-03 0.321E-04
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0.706E+02 0.213E+02 0.517E+02 -.761E+02 -.202E+02 -.519E+02 0.547E+01 -.110E+01 0.201E+00 0.101E-02 0.191E-03 0.937E-03
0.154E+00 0.898E+02 0.342E+02 0.337E+00 -.951E+02 -.344E+02 -.490E+00 0.533E+01 0.178E+00 -.438E-03 0.104E-02 0.643E-03
0.149E+03 -.347E+03 0.135E+03 -.126E+03 0.373E+03 -.121E+03 -.229E+02 -.253E+02 -.140E+02 0.721E-02 -.143E-01 0.174E-01
-----------------------------------------------------------------------------------------------
0.251E+02 0.308E+01 0.117E+02 0.341E-12 0.000E+00 0.142E-13 -.250E+02 -.307E+01 -.118E+02 -.146E-01 -.232E-01 0.594E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.63354 7.77090 7.98752 0.015170 -0.003515 0.003134
9.39497 10.77790 5.65108 0.013943 0.022035 -0.001046
5.74300 7.01300 8.25495 -0.008050 -0.010995 0.002606
8.52424 6.27569 6.91732 -0.004816 -0.005478 0.003639
10.32545 11.81966 6.04550 -0.007907 0.004090 0.003880
8.82932 10.97023 4.32696 0.017515 -0.001511 -0.028038
8.81671 8.45117 9.70932 -0.007208 -0.003936 0.008514
10.22947 8.93399 9.37807 -0.016511 0.007181 -0.006757
8.80205 7.36196 10.78451 -0.001636 0.002544 0.009764
5.54818 5.63223 8.65715 0.002408 -0.002141 -0.003280
4.67527 7.88911 8.70562 -0.006361 -0.010247 0.015752
9.95702 6.04906 6.97361 -0.012459 -0.000575 -0.000932
7.91726 5.74465 5.71048 -0.005474 -0.001899 0.007922
10.49869 11.77494 7.13156 0.028845 -0.009989 -0.019989
11.30122 11.68140 5.54761 -0.018349 0.017815 -0.020246
9.97233 12.84717 5.79765 -0.000586 -0.005569 0.033269
8.54500 12.02823 4.12382 -0.017466 -0.023583 -0.009780
7.92506 10.35227 4.22473 0.044339 -0.029670 -0.023721
9.53943 10.66286 3.53937 0.019671 0.033214 0.012990
6.34082 9.27982 6.42464 0.037184 0.025072 0.012055
8.63292 10.65808 6.32465 0.004273 -0.001123 -0.009866
10.88268 8.10919 9.05714 -0.002717 0.011889 0.004932
10.24764 9.69532 8.58503 -0.019500 0.001400 0.002405
10.69332 9.37368 10.27901 -0.014031 0.016631 -0.001002
9.29484 7.72126 11.70473 0.005203 0.010143 0.006532
9.34493 6.46162 10.45625 0.005365 -0.003228 0.015321
7.78009 7.05419 11.05403 0.009803 0.001794 0.013897
8.21808 9.31252 10.05058 -0.008338 -0.013055 0.004885
6.39106 5.01011 8.32153 0.001269 -0.007265 0.001082
5.44448 5.50886 9.75778 0.004678 -0.005701 0.002239
4.62464 5.22330 8.20135 -0.000282 -0.004796 -0.001503
3.71332 7.60189 8.23625 -0.001529 -0.007145 0.003551
4.88280 8.93272 8.42600 -0.000888 -0.005145 0.002351
4.51700 7.85554 9.80620 0.007751 -0.005598 0.000004
10.38626 6.46799 7.89434 -0.001474 -0.020164 -0.004300
10.17748 4.96271 6.97727 -0.012548 -0.004400 -0.026596
10.50340 6.49417 6.11599 -0.010041 0.008305 -0.003640
8.38199 6.14666 4.78574 -0.016856 0.018649 0.001512
6.84151 5.97294 5.68045 -0.015162 -0.003154 0.011280
8.02522 4.64134 5.67609 0.000746 0.015580 -0.008279
7.08640 9.47319 7.02275 -0.007974 -0.006460 -0.014541
-----------------------------------------------------------------------------------
total drift: 0.014272 -0.012798 -0.027517
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -214.8474110630 eV
energy without entropy= -214.8733838114 energy(sigma->0) = -214.85606865
d Force = 0.5850809E-02[ 0.565E-02, 0.605E-02] d Energy = 0.5892449E-02-0.416E-04
d Force = 0.5241552E+01[ 0.529E+01, 0.519E+01] d Ewald = 0.5241550E+01 0.140E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.101E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 16.9123
eigenvalue spectrum of G is 67.4561 67.4561 39.6774 39.6774 13.1392 13.1392 2.6922 2.6922 0.9963 0.9963
0.8999 1.2491 1.2491 1.1823 1.1823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.3218908E-02 (-0.1153596E+00)
number of electron 97.9999962 magnetization
augmentation part 10.2505507 magnetization
free energy = -0.214850625784E+03 energy without entropy= -0.214876578126E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 2) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1219169E-02 (-0.1731179E-02)
number of electron 97.9999962 magnetization
augmentation part 10.2507009 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1343
1.1343
free energy = -0.214851844953E+03 energy without entropy= -0.214877633153E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 3) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.3277851E-03 (-0.8550636E-03)
number of electron 97.9999962 magnetization
augmentation part 10.2499090 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9473
1.5980 0.2965
free energy = -0.214852172738E+03 energy without entropy= -0.214878736795E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 4) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.5722663E-03 (-0.7042472E-03)
number of electron 97.9999962 magnetization
augmentation part 10.2502493 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2026
2.3869 0.9754 0.2455
free energy = -0.214851600472E+03 energy without entropy= -0.214877482403E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 5) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1607467E-03 (-0.3551952E-04)
number of electron 97.9999962 magnetization
augmentation part 10.2502476 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1731
2.3674 1.0396 1.0396 0.2458
free energy = -0.214851761219E+03 energy without entropy= -0.214877686940E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 6) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1055497E-05 (-0.3754610E-05)
number of electron 97.9999962 magnetization
augmentation part 10.2502476 magnetization
free energy = -0.214851762274E+03 energy without entropy= -0.214877662452E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.5463 2 -71.9932 3 -72.2621 4 -72.3860 5 -58.1236
6 -58.0655 7 -58.6108 8 -58.1164 9 -58.2001 10 -58.3505
11 -58.3765 12 -58.4721 13 -58.4061 14 -41.1006 15 -40.8506
16 -40.7228 17 -40.6911 18 -41.0034 19 -40.8083 20 -43.6104
21 -41.8657 22 -41.4043 23 -41.3441 24 -41.3327 25 -41.3963
26 -41.4442 27 -41.4805 28 -41.5659 29 -41.1988 30 -40.9437
31 -41.0067 32 -41.0304 33 -41.2472 34 -40.9607 35 -41.4745
36 -41.0981 37 -40.9789 38 -40.9687 39 -41.2860 40 -41.0465
41 -79.2470
E-fermi : -3.9570 XC(G=0): -1.3432 alpha+bet : -0.6947
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3810 2.00000
2 -25.1677 2.00000
3 -25.0544 2.00000
4 -24.9732 2.00000
5 -24.9477 2.00000
6 -22.8804 2.00000
7 -21.4684 2.00000
8 -21.4200 2.00000
9 -21.1795 2.00000
10 -19.1221 2.00000
11 -16.7985 2.00000
12 -16.6934 2.00000
13 -16.6336 2.00000
14 -16.4645 2.00000
15 -14.5933 2.00000
16 -14.4782 2.00000
17 -14.1156 2.00000
18 -13.8792 2.00000
19 -12.0567 2.00000
20 -11.1992 2.00000
21 -10.9189 2.00000
22 -10.7343 2.00000
23 -10.5270 2.00000
24 -10.3735 2.00000
25 -10.2387 2.00000
26 -10.1911 2.00000
27 -10.1232 2.00000
28 -10.0593 2.00000
29 -9.9220 2.00000
30 -9.8772 2.00000
31 -9.5847 2.00000
32 -9.0645 2.00000
33 -8.7646 2.00000
34 -8.6965 2.00000
35 -8.6761 2.00000
36 -8.5292 2.00000
37 -8.3314 2.00000
38 -8.1840 2.00000
39 -8.1155 2.00000
40 -7.9851 2.00000
41 -7.9255 2.00000
42 -7.8459 2.00000
43 -7.2127 2.00000
44 -6.8458 2.00000
45 -6.4069 2.00000
46 -6.0413 2.00000
47 -4.3949 2.00827
48 -4.1299 2.00946
49 -4.1179 1.98227
50 -1.0284 -0.00000
51 -0.3298 -0.00000
52 -0.1356 -0.00000
53 0.0980 -0.00000
54 0.2004 -0.00000
55 0.3192 -0.00000
56 0.4101 -0.00000
57 0.6101 -0.00000
58 0.6831 -0.00000
59 0.7531 -0.00000
60 0.7940 -0.00000
61 0.8339 -0.00000
62 0.8941 -0.00000
63 1.0364 -0.00000
64 1.0862 -0.00000
65 1.1034 -0.00000
66 1.1542 -0.00000
67 1.2288 -0.00000
68 1.2937 -0.00000
69 1.3311 -0.00000
70 1.4147 0.00000
71 1.4768 0.00000
72 1.5696 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-24.681 0.011 -0.000 0.028 0.016 7.378 -0.005 -0.000
0.011 -24.708 0.016 -0.000 -0.021 -0.005 7.391 -0.007
-0.000 0.016 -24.713 0.008 -0.010 -0.000 -0.007 7.393
0.028 -0.000 0.008 -24.684 0.012 -0.013 0.000 -0.003
0.016 -0.021 -0.010 0.012 -24.680 -0.007 0.010 0.005
7.378 -0.005 -0.000 -0.013 -0.007 2.500 0.003 -0.000
-0.005 7.391 -0.007 0.000 0.010 0.003 2.494 0.003
-0.000 -0.007 7.393 -0.003 0.005 -0.000 0.003 2.495
-0.013 0.000 -0.003 7.380 -0.005 0.006 0.000 0.002
-0.007 0.010 0.005 -0.005 7.377 0.001 -0.005 -0.003
0.000 0.003 -0.000 0.001 0.001 0.001 -0.002 0.004
-0.001 -0.007 0.001 -0.003 -0.003 -0.001 0.005 -0.006
-0.001 -0.006 -0.001 0.000 -0.002 0.000 0.004 0.000
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0.001 0.000 0.001 -0.005 -0.001 -0.000 -0.002 -0.002
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0.001 0.001 0.002 -0.008 -0.002 -0.000 -0.004 -0.004
total augmentation occupancy for first ion, spin component: 1
2.003 -0.000 -0.000 0.000 0.000 0.018 -0.001 -0.001 0.003 0.008 0.001 -0.001 0.014 0.106 -0.084 -0.007
-0.000 2.004 0.000 -0.000 -0.000 -0.001 0.019 0.003 -0.002 0.000 0.005 0.005 -0.070 0.016 0.106 0.044
-0.000 0.000 2.003 0.001 -0.001 -0.001 0.003 0.013 0.004 -0.002 0.001 -0.003 0.038 0.087 0.077 -0.022
0.000 -0.000 0.001 2.004 0.000 0.003 -0.002 0.004 0.017 -0.000 0.001 0.002 0.107 0.095 0.087 -0.064
0.000 -0.000 -0.001 0.000 2.003 0.008 0.000 -0.002 -0.000 0.016 0.004 0.001 -0.036 0.077 -0.049 0.024
0.018 -0.001 -0.001 0.003 0.008 0.104 -0.008 0.004 0.015 0.068 0.002 -0.004 -0.026 0.304 -0.230 0.011
-0.001 0.019 0.003 -0.002 0.000 -0.008 0.102 0.010 -0.010 0.015 0.043 0.000 -0.362 0.060 0.297 0.122
-0.001 0.003 0.013 0.004 -0.002 0.004 0.010 0.056 0.016 0.005 -0.008 -0.008 0.099 0.089 0.263 -0.024
0.003 -0.002 0.004 0.017 -0.000 0.015 -0.010 0.016 0.097 -0.002 0.024 -0.001 0.294 0.189 0.098 -0.087
0.008 0.000 -0.002 -0.000 0.016 0.068 0.015 0.005 -0.002 0.101 0.022 -0.005 -0.139 0.234 -0.202 0.053
0.001 0.005 0.001 0.001 0.004 0.002 0.043 -0.008 0.024 0.022 1.714 0.094 -0.071 0.083 0.007 0.036
-0.001 0.005 -0.003 0.002 0.001 -0.004 0.000 -0.008 -0.001 -0.005 0.094 0.012 -0.011 -0.039 -0.034 0.003
0.014 -0.070 0.038 0.107 -0.036 -0.026 -0.362 0.099 0.294 -0.139 -0.071 -0.011 3.944 0.320 -0.109 -1.296
0.106 0.016 0.087 0.095 0.077 0.304 0.060 0.089 0.189 0.234 0.083 -0.039 0.320 3.388 0.138 -0.089
-0.084 0.106 0.077 0.087 -0.049 -0.230 0.297 0.263 0.098 -0.202 0.007 -0.034 -0.109 0.138 3.940 0.071
-0.007 0.044 -0.022 -0.064 0.024 0.011 0.122 -0.024 -0.087 0.053 0.036 0.003 -1.296 -0.089 0.071 0.449
-0.064 -0.011 -0.052 -0.056 -0.048 -0.091 -0.021 -0.029 -0.053 -0.076 0.004 0.013 -0.088 -0.978 -0.033 0.024
0.050 -0.064 -0.047 -0.051 0.031 0.076 -0.088 -0.077 -0.021 0.068 0.028 0.012 0.070 -0.033 -1.220 -0.032
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.14920 12.14920 12.14920
Ewald 2443.95355 2371.81963 1787.46164 746.90351 -350.30888 -133.42074
Hartree 3674.72142 3764.67365 3220.47856 667.11147 -361.43446 -191.48195
E(xc) -383.55017 -384.17083 -384.30855 0.19408 0.12036 0.19276
Local -7163.10866 -7205.65728 -6073.20169 -1410.88873 717.86689 335.30125
n-local -108.97550 -112.55470 -114.31981 0.57139 2.43288 2.51446
augment 191.27283 193.02261 192.00428 -0.41222 -0.68059 -1.24582
Kinetic 1328.70513 1355.99404 1355.27016 -3.15183 -8.07064 -11.91497
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.8322057 -4.7236800 -4.4661940 0.3276569 -0.0744452 -0.0550079
in kB -2.2939408 -2.2424216 -2.1201881 0.1555450 -0.0353406 -0.0261133
external PRESSURE = -2.2188502 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.436E+01 -.368E+02 -.921E+02 0.610E+01 0.366E+02 0.961E+02 -.174E+01 0.259E+00 -.403E+01 -.463E-02 -.711E-02 -.923E-04
-.754E+02 -.174E+02 0.472E+02 0.863E+02 -.354E+01 -.461E+02 -.109E+02 0.210E+02 -.104E+01 0.943E-02 0.507E-02 -.831E-02
0.227E+03 0.786E+02 0.766E+01 -.222E+03 -.762E+02 -.225E+02 -.541E+01 -.237E+01 0.148E+02 -.852E-03 -.311E-02 -.213E-03
-.806E+02 0.195E+03 0.862E+02 0.732E+02 -.197E+03 -.743E+02 0.731E+01 0.149E+01 -.120E+02 -.449E-02 -.530E-02 0.140E-02
-.144E+03 -.163E+03 -.140E+02 0.146E+03 0.165E+03 0.144E+02 -.149E+01 -.213E+01 -.338E+00 0.471E-02 0.441E-02 -.288E-02
0.370E+02 -.662E+02 0.206E+03 -.379E+02 0.668E+02 -.209E+03 0.934E+00 -.619E+00 0.242E+01 0.566E-02 -.290E-03 -.102E-01
-.484E+02 -.937E+02 -.165E+03 0.486E+02 0.936E+02 0.165E+03 -.214E+00 0.978E-01 0.399E+00 -.294E-02 0.119E-02 0.153E-02
-.203E+03 -.970E+02 -.779E+02 0.203E+03 0.972E+02 0.777E+02 -.227E+00 -.246E+00 0.186E+00 -.529E-02 0.140E-02 0.728E-03
-.436E+02 0.826E+02 -.233E+03 0.437E+02 -.825E+02 0.233E+03 -.108E+00 -.498E-01 -.205E+00 -.768E-03 0.396E-02 0.192E-02
0.135E+03 0.238E+03 -.758E+02 -.136E+03 -.241E+03 0.767E+02 0.541E+00 0.296E+01 -.909E+00 0.116E-02 0.217E-02 -.339E-03
0.255E+03 -.919E+02 -.796E+02 -.257E+03 0.936E+02 0.807E+02 0.237E+01 -.170E+01 -.104E+01 -.101E-02 -.485E-02 0.308E-02
-.244E+03 0.128E+03 0.438E+02 0.247E+03 -.129E+03 -.443E+02 -.311E+01 0.573E+00 0.551E+00 -.402E-02 -.207E-02 -.263E-02
0.494E+02 0.160E+03 0.231E+03 -.505E+02 -.161E+03 -.234E+03 0.106E+01 0.121E+01 0.289E+01 -.141E-02 0.226E-02 0.348E-02
-.349E+02 -.304E+02 -.580E+02 0.358E+02 0.302E+02 0.634E+02 -.944E+00 0.208E+00 -.542E+01 0.590E-03 0.579E-03 0.598E-03
-.780E+02 -.154E+02 0.301E+02 0.829E+02 0.148E+02 -.326E+02 -.483E+01 0.668E+00 0.246E+01 0.321E-03 0.456E-03 -.328E-03
-.376E+00 -.812E+02 0.116E+02 -.129E+01 0.860E+02 -.127E+02 0.165E+01 -.484E+01 0.112E+01 0.885E-03 0.518E-03 -.555E-03
0.234E+02 -.703E+02 0.414E+02 -.248E+02 0.752E+02 -.424E+02 0.139E+01 -.495E+01 0.969E+00 0.571E-03 0.705E-03 -.151E-02
0.540E+02 0.160E+02 0.473E+02 -.585E+02 -.191E+02 -.479E+02 0.452E+01 0.315E+01 0.559E+00 -.907E-03 -.848E-03 -.137E-02
-.392E+02 0.652E+01 0.743E+02 0.427E+02 -.801E+01 -.782E+02 -.352E+01 0.151E+01 0.389E+01 0.631E-04 -.457E-04 -.782E-03
0.989E+02 -.198E+02 0.848E+02 -.105E+03 0.185E+02 -.898E+02 0.618E+01 0.138E+01 0.499E+01 -.131E-02 -.127E-02 -.398E-03
0.401E+02 -.246E+02 -.333E+02 -.455E+02 0.234E+02 0.381E+02 0.539E+01 0.118E+01 -.475E+01 -.164E-02 -.821E-03 0.191E-02
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-.412E+02 -.599E+02 0.190E+02 0.413E+02 0.638E+02 -.230E+02 -.147E+00 -.382E+01 0.401E+01 -.488E-03 -.422E-03 0.692E-03
-.563E+02 -.410E+02 -.644E+02 0.586E+02 0.431E+02 0.687E+02 -.230E+01 -.216E+01 -.435E+01 -.434E-03 0.139E-03 0.617E-03
-.334E+02 -.886E+01 -.860E+02 0.358E+02 0.106E+02 0.906E+02 -.241E+01 -.172E+01 -.451E+01 -.628E-03 0.123E-04 -.654E-03
-.450E+02 0.707E+02 -.292E+02 0.477E+02 -.751E+02 0.276E+02 -.269E+01 0.449E+01 0.156E+01 -.165E-03 0.398E-03 0.159E-03
0.475E+02 0.295E+02 -.663E+02 -.525E+02 -.311E+02 0.677E+02 0.506E+01 0.157E+01 -.142E+01 0.122E-03 0.617E-03 -.174E-03
0.287E+02 -.769E+02 -.602E+02 -.316E+02 0.812E+02 0.619E+02 0.295E+01 -.429E+01 -.170E+01 0.264E-03 -.974E-03 -.403E-04
-.151E+02 0.852E+02 0.184E+01 0.194E+02 -.884E+02 -.354E+01 -.426E+01 0.319E+01 0.171E+01 -.395E-03 0.902E-03 0.202E-04
0.293E+02 0.443E+02 -.789E+02 -.298E+02 -.449E+02 0.841E+02 0.494E+00 0.624E+00 -.521E+01 0.735E-04 0.475E-03 -.695E-03
0.750E+02 0.579E+02 0.184E+02 -.795E+02 -.599E+02 -.206E+02 0.446E+01 0.202E+01 0.222E+01 0.646E-03 0.651E-03 0.272E-03
0.919E+02 0.484E+01 0.190E+02 -.966E+02 -.621E+01 -.213E+02 0.467E+01 0.136E+01 0.228E+01 0.607E-03 -.301E-03 0.708E-03
0.448E+02 -.767E+02 -.106E+01 -.438E+02 0.820E+02 -.334E+00 -.988E+00 -.531E+01 0.140E+01 -.650E-04 -.361E-03 0.412E-03
0.492E+02 -.112E+02 -.798E+02 -.500E+02 0.111E+02 0.850E+02 0.778E+00 0.138E+00 -.522E+01 0.474E-04 -.391E-03 -.574E-03
-.731E+02 0.111E+02 -.402E+02 0.753E+02 -.905E+01 0.448E+02 -.227E+01 -.205E+01 -.462E+01 -.394E-03 -.957E-04 -.690E-04
-.477E+02 0.844E+02 0.492E+01 0.488E+02 -.897E+02 -.492E+01 -.110E+01 0.526E+01 -.177E-01 -.572E-03 0.257E-03 -.250E-03
-.704E+02 -.391E+01 0.609E+02 0.731E+02 0.610E+01 -.651E+02 -.264E+01 -.217E+01 0.413E+01 -.594E-03 -.642E-03 0.363E-04
-.206E+02 0.268E+01 0.910E+02 0.228E+02 -.710E+00 -.955E+02 -.221E+01 -.195E+01 0.445E+01 -.354E-03 -.178E-03 0.733E-03
0.707E+02 0.213E+02 0.517E+02 -.761E+02 -.202E+02 -.519E+02 0.546E+01 -.109E+01 0.194E+00 0.961E-03 0.156E-03 0.567E-03
0.108E+00 0.897E+02 0.345E+02 0.390E+00 -.951E+02 -.347E+02 -.496E+00 0.534E+01 0.198E+00 -.571E-04 0.809E-03 0.474E-03
0.148E+03 -.348E+03 0.135E+03 -.125E+03 0.373E+03 -.121E+03 -.230E+02 -.252E+02 -.141E+02 0.780E-02 -.878E-02 0.132E-01
-----------------------------------------------------------------------------------------------
0.251E+02 0.298E+01 0.118E+02 0.185E-12 0.114E-12 0.284E-13 -.251E+02 -.299E+01 -.118E+02 0.454E-03 -.114E-01 0.251E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.63255 7.76871 7.98976 0.003174 -0.002169 0.009057
9.39970 10.77917 5.64850 -0.001855 0.003484 -0.000652
5.74085 7.01155 8.25515 0.001338 -0.009145 0.000376
8.52181 6.27295 6.91904 -0.001388 -0.004792 0.002405
10.32728 11.82207 6.04374 0.017294 0.005137 0.003932
8.83518 10.97021 4.32392 0.008570 0.005979 -0.022647
8.81370 8.45083 9.71195 -0.008308 -0.006128 0.003826
10.22488 8.93570 9.37786 -0.009377 -0.001129 0.013620
8.80272 7.36275 10.78784 0.012960 -0.004915 0.009735
5.54864 5.63055 8.65750 0.005159 -0.015019 -0.004811
4.67314 7.88646 8.70790 -0.001521 0.012389 0.001783
9.95501 6.04795 6.97172 -0.010545 -0.010837 -0.008539
7.91463 5.74568 5.71060 -0.018234 0.006965 0.004314
10.50728 11.77207 7.12837 0.026396 -0.009687 -0.016362
11.30079 11.68978 5.53957 -0.020208 0.018789 -0.017075
9.97008 12.84947 5.80338 -0.007566 0.007157 0.029404
8.54146 12.02598 4.12260 -0.016001 -0.020533 -0.009446
7.93690 10.34431 4.21763 0.043215 -0.030199 -0.022753
9.55000 10.67169 3.53793 0.028206 0.028327 0.001266
6.34375 9.28207 6.42739 0.029802 0.022696 0.005490
8.63736 10.65743 6.32151 0.003281 -0.003113 -0.008260
10.87868 8.11095 9.05790 -0.001006 0.013601 0.003502
10.24099 9.69539 8.58376 -0.019551 0.010000 -0.006415
10.68916 9.37761 10.27783 -0.015083 0.014427 -0.007978
9.29763 7.72362 11.70643 0.002142 0.008860 0.005177
9.34633 6.46271 10.45917 0.000943 0.002054 0.017562
7.78210 7.05403 11.06005 0.001642 -0.000906 0.016132
8.21371 9.31113 10.05316 -0.009683 -0.010452 0.003668
6.39289 5.00992 8.32154 -0.006107 -0.001785 0.003635
5.44588 5.50681 9.75822 0.003276 -0.004910 0.000896
4.62597 5.21919 8.20195 0.000277 -0.001623 -0.000014
3.71079 7.59984 8.23912 -0.001799 -0.009934 0.002341
4.87983 8.93100 8.42900 -0.002472 -0.019555 0.005594
4.51591 7.85210 9.80827 0.007490 -0.007178 0.009166
10.38600 6.46409 7.89261 0.000812 -0.016007 0.002922
10.17640 4.96156 6.97112 -0.013347 0.002401 -0.025217
10.49894 6.49602 6.11399 -0.010059 0.009165 -0.001272
8.37831 6.15181 4.78708 -0.017515 0.017573 0.001862
6.83825 5.97273 5.68189 -0.004929 -0.004559 0.012597
8.02391 4.64290 5.67209 0.001946 0.008919 -0.007973
7.08972 9.47273 7.02556 -0.001370 -0.003350 -0.010848
-----------------------------------------------------------------------------------
total drift: 0.015507 -0.017495 -0.022384
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -214.8517622741 eV
energy without entropy= -214.8776624516 energy(sigma->0) = -214.86039567
d Force = 0.4327593E-02[ 0.419E-02, 0.447E-02] d Energy = 0.4351211E-02-0.236E-04
d Force = 0.2676325E+01[ 0.270E+01, 0.265E+01] d Ewald = 0.2676320E+01 0.494E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.897E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 17.0410
eigenvalue spectrum of G is 69.3632 69.3632 36.8504 36.8504 14.6190 14.6190 3.0718 3.0718 1.0152 1.0152
1.1564 1.1564 1.0492 1.2071 1.2071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.3654884E-02 (-0.2875585E+00)
number of electron 97.9999958 magnetization
augmentation part 10.2500566 magnetization
free energy = -0.214855416103E+03 energy without entropy= -0.214881371002E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 2) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.3113312E-02 (-0.4359505E-02)
number of electron 97.9999958 magnetization
augmentation part 10.2503365 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9577
0.9577
free energy = -0.214858529415E+03 energy without entropy= -0.214884268743E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 3) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.6756760E-03 (-0.2558555E-02)
number of electron 97.9999958 magnetization
augmentation part 10.2491803 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9214
1.5664 0.2764
free energy = -0.214859205091E+03 energy without entropy= -0.214886410755E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 4) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1508517E-02 (-0.1361154E-02)
number of electron 97.9999958 magnetization
augmentation part 10.2496491 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2065
2.3775 0.9921 0.2499
free energy = -0.214857696574E+03 energy without entropy= -0.214883563199E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 5) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.4070712E-03 (-0.7556373E-04)
number of electron 97.9999958 magnetization
augmentation part 10.2496408 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1722
2.3597 1.0394 1.0394 0.2503
free energy = -0.214858103645E+03 energy without entropy= -0.214884002896E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 6) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2053599E-05 (-0.9494326E-05)
number of electron 97.9999958 magnetization
augmentation part 10.2496408 magnetization
free energy = -0.214858101592E+03 energy without entropy= -0.214883953990E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.5467 2 -71.9937 3 -72.2636 4 -72.3882 5 -58.1228
6 -58.0666 7 -58.6095 8 -58.1164 9 -58.1992 10 -58.3501
11 -58.3800 12 -58.4732 13 -58.4062 14 -41.0992 15 -40.8555
16 -40.7175 17 -40.6902 18 -41.0008 19 -40.8093 20 -43.6115
21 -41.8711 22 -41.4055 23 -41.3390 24 -41.3350 25 -41.3945
26 -41.4482 27 -41.4787 28 -41.5664 29 -41.2009 30 -40.9436
31 -41.0070 32 -41.0317 33 -41.2578 34 -40.9617 35 -41.4733
36 -41.1005 37 -40.9781 38 -40.9681 39 -41.2869 40 -41.0483
41 -79.2465
E-fermi : -3.9593 XC(G=0): -1.3446 alpha+bet : -0.6947
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3810 2.00000
2 -25.1680 2.00000
3 -25.0544 2.00000
4 -24.9736 2.00000
5 -24.9482 2.00000
6 -22.8799 2.00000
7 -21.4698 2.00000
8 -21.4216 2.00000
9 -21.1786 2.00000
10 -19.1239 2.00000
11 -16.7974 2.00000
12 -16.6952 2.00000
13 -16.6326 2.00000
14 -16.4619 2.00000
15 -14.5939 2.00000
16 -14.4796 2.00000
17 -14.1172 2.00000
18 -13.8798 2.00000
19 -12.0573 2.00000
20 -11.1974 2.00000
21 -10.9176 2.00000
22 -10.7378 2.00000
23 -10.5285 2.00000
24 -10.3722 2.00000
25 -10.2396 2.00000
26 -10.1913 2.00000
27 -10.1226 2.00000
28 -10.0592 2.00000
29 -9.9200 2.00000
30 -9.8768 2.00000
31 -9.5839 2.00000
32 -9.0646 2.00000
33 -8.7645 2.00000
34 -8.6959 2.00000
35 -8.6775 2.00000
36 -8.5251 2.00000
37 -8.3311 2.00000
38 -8.1878 2.00000
39 -8.1129 2.00000
40 -7.9877 2.00000
41 -7.9279 2.00000
42 -7.8462 2.00000
43 -7.2141 2.00000
44 -6.8436 2.00000
45 -6.4099 2.00000
46 -6.0416 2.00000
47 -4.3981 2.00814
48 -4.1317 2.00846
49 -4.1206 1.98340
50 -1.0279 -0.00000
51 -0.3296 -0.00000
52 -0.1381 -0.00000
53 0.0971 -0.00000
54 0.2007 -0.00000
55 0.3190 -0.00000
56 0.4100 -0.00000
57 0.6097 -0.00000
58 0.6822 -0.00000
59 0.7531 -0.00000
60 0.7933 -0.00000
61 0.8323 -0.00000
62 0.8919 -0.00000
63 1.0367 -0.00000
64 1.0873 -0.00000
65 1.1007 -0.00000
66 1.1531 -0.00000
67 1.2278 -0.00000
68 1.2909 -0.00000
69 1.3301 -0.00000
70 1.4133 0.00000
71 1.4747 0.00000
72 1.5673 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-24.682 0.011 -0.000 0.028 0.016 7.378 -0.005 0.000
0.011 -24.708 0.016 -0.000 -0.021 -0.005 7.391 -0.007
-0.000 0.016 -24.713 0.008 -0.010 0.000 -0.007 7.393
0.028 -0.000 0.008 -24.685 0.012 -0.013 0.000 -0.003
0.016 -0.021 -0.010 0.012 -24.681 -0.007 0.010 0.004
7.378 -0.005 0.000 -0.013 -0.007 2.500 0.003 -0.000
-0.005 7.391 -0.007 0.000 0.010 0.003 2.494 0.003
0.000 -0.007 7.393 -0.003 0.004 -0.000 0.003 2.495
-0.013 0.000 -0.003 7.380 -0.005 0.006 0.000 0.002
-0.007 0.010 0.004 -0.005 7.378 0.001 -0.005 -0.003
0.000 0.003 -0.000 0.001 0.001 0.001 -0.002 0.004
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0.001 0.001 0.002 -0.008 -0.002 0.000 -0.004 -0.004
total augmentation occupancy for first ion, spin component: 1
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0.000 -0.000 -0.001 0.000 2.003 0.008 0.000 -0.002 -0.000 0.016 0.004 0.001 -0.036 0.077 -0.049 0.024
0.018 -0.001 -0.001 0.003 0.008 0.104 -0.008 0.004 0.016 0.068 0.002 -0.004 -0.025 0.303 -0.230 0.010
-0.001 0.019 0.003 -0.002 0.000 -0.008 0.102 0.010 -0.010 0.016 0.043 0.000 -0.362 0.061 0.296 0.123
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0.001 0.005 0.001 0.001 0.004 0.002 0.043 -0.008 0.024 0.021 1.715 0.094 -0.070 0.084 0.007 0.035
-0.001 0.005 -0.003 0.002 0.001 -0.004 0.000 -0.008 -0.001 -0.005 0.094 0.012 -0.011 -0.039 -0.034 0.003
0.015 -0.070 0.038 0.106 -0.036 -0.025 -0.362 0.099 0.293 -0.140 -0.070 -0.011 3.945 0.322 -0.105 -1.297
0.105 0.016 0.087 0.096 0.077 0.303 0.061 0.090 0.190 0.234 0.084 -0.039 0.322 3.390 0.139 -0.090
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0.050 -0.063 -0.047 -0.051 0.031 0.076 -0.087 -0.077 -0.021 0.068 0.028 0.012 0.068 -0.033 -1.217 -0.031
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.14920 12.14920 12.14920
Ewald 2437.21804 2369.34916 1791.72376 750.41252 -346.88807 -136.56883
Hartree 3668.79849 3762.13291 3223.95541 670.31473 -358.28146 -194.13273
E(xc) -383.54994 -384.16738 -384.30300 0.19292 0.11869 0.19182
Local -7150.41133 -7200.67222 -6080.98040 -1417.63455 711.18732 341.05274
n-local -108.99320 -112.51329 -114.25221 0.58982 2.44534 2.49408
augment 191.26588 193.02054 191.99739 -0.41075 -0.67721 -1.24302
Kinetic 1328.71039 1355.95930 1355.22826 -3.14029 -7.95472 -11.83838
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.8124844 -4.7417821 -4.4815923 0.3243995 -0.0501241 -0.0443169
in kB -2.2845788 -2.2510151 -2.1274979 0.1539987 -0.0237949 -0.0210381
external PRESSURE = -2.2210306 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.366E+01 -.365E+02 -.926E+02 0.540E+01 0.363E+02 0.966E+02 -.175E+01 0.253E+00 -.403E+01 -.373E-02 -.106E-01 -.115E-02
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0.707E+02 0.213E+02 0.516E+02 -.762E+02 -.202E+02 -.518E+02 0.547E+01 -.108E+01 0.184E+00 0.149E-02 0.212E-03 0.803E-03
0.492E-01 0.896E+02 0.349E+02 0.458E+00 -.950E+02 -.351E+02 -.506E+00 0.534E+01 0.228E+00 -.227E-03 0.111E-02 0.691E-03
0.147E+03 -.348E+03 0.135E+03 -.124E+03 0.373E+03 -.121E+03 -.231E+02 -.251E+02 -.140E+02 0.103E-01 -.121E-01 0.167E-01
-----------------------------------------------------------------------------------------------
0.253E+02 0.273E+01 0.118E+02 0.213E-12 0.568E-13 -.284E-13 -.253E+02 -.273E+01 -.118E+02 0.837E-02 -.226E-01 -.654E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.63047 7.76578 7.99311 -0.012849 0.000688 0.014242
9.40814 10.77946 5.64413 0.017093 0.010521 -0.006813
5.73793 7.00878 8.25600 0.001602 -0.003012 0.000662
8.51787 6.26892 6.92192 -0.003526 -0.005102 -0.003142
10.33155 11.82607 6.04037 0.004288 0.013074 0.001583
8.84482 10.97079 4.31915 0.003177 -0.009178 -0.026367
8.80883 8.44958 9.71557 -0.001838 -0.010247 0.006485
10.21783 8.93764 9.37786 -0.009717 0.016711 -0.006922
8.80419 7.36329 10.79315 -0.002718 0.007668 0.018078
5.54935 5.62706 8.65833 -0.006655 -0.004881 0.003040
4.66976 7.88245 8.71140 -0.003259 -0.023565 0.013315
9.95169 6.04649 6.96886 -0.003055 -0.002265 -0.006423
7.91001 5.74782 5.71086 -0.009831 0.007497 -0.000969
10.52078 11.76882 7.12296 0.025681 -0.008486 -0.014020
11.30130 11.70385 5.52700 -0.015449 0.016785 -0.017827
9.96567 12.85329 5.81057 -0.004044 -0.002690 0.030437
8.53765 12.02350 4.12200 -0.015064 -0.019039 -0.009319
7.95544 10.33290 4.20690 0.048113 -0.022201 -0.024899
9.56668 10.68571 3.53427 0.020685 0.030187 0.006136
6.34647 9.28593 6.43173 0.023831 0.018946 -0.001301
8.64562 10.65574 6.31623 -0.006124 -0.004944 0.000993
10.87271 8.11369 9.05855 0.003916 0.011048 0.001902
10.23024 9.69560 8.58127 -0.018173 -0.001210 0.006063
10.68242 9.38321 10.27543 -0.009197 0.017227 -0.000877
9.30204 7.72771 11.70899 -0.001093 0.005005 0.001812
9.34819 6.46397 10.46469 0.007330 -0.008553 0.011931
7.78499 7.05363 11.07009 0.006589 -0.001973 0.014946
8.20688 9.30837 10.05691 -0.009932 -0.008045 0.002960
6.39509 5.00900 8.32230 0.000202 -0.006457 -0.000369
5.44754 5.50334 9.75928 0.002097 -0.005709 -0.003205
4.62769 5.21303 8.20313 0.000239 -0.000240 0.000666
3.70697 7.59542 8.24346 0.003009 -0.008236 0.002701
4.87484 8.92712 8.43432 0.003118 -0.001669 -0.001297
4.51389 7.84561 9.81210 0.008525 -0.004805 0.003070
10.38538 6.45938 7.89018 -0.001520 -0.017606 -0.000797
10.17473 4.96066 6.96249 -0.011758 -0.001665 -0.024729
10.49165 6.49929 6.11093 -0.010109 0.008117 0.002306
8.37275 6.15997 4.78932 -0.020652 0.015060 0.004648
6.83342 5.97326 5.68414 -0.010120 -0.002762 0.013624
8.02123 4.64549 5.66611 0.001483 0.009946 -0.008476
7.09441 9.47192 7.02857 0.005703 -0.003943 -0.003848
-----------------------------------------------------------------------------------
total drift: 0.010656 -0.021893 -0.004523
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -214.8581015915 eV
energy without entropy= -214.8839539898 energy(sigma->0) = -214.86671906
d Force = 0.6299986E-02[ 0.609E-02, 0.651E-02] d Energy = 0.6339317E-02-0.393E-04
d Force = 0.4943870E+01[ 0.501E+01, 0.488E+01] d Ewald = 0.4943874E+01-0.420E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.840E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 16.5095
eigenvalue spectrum of G is 69.9917 69.9917 34.6807 34.6807 12.1394 12.1394 3.2825 3.2825 1.3525 1.3525
0.7036 0.7036 1.0147 1.1635 1.1635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.2862701E-02 (-0.4844931E+00)
number of electron 97.9999962 magnetization
augmentation part 10.2490765 magnetization
free energy = -0.214860966346E+03 energy without entropy= -0.214886862356E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 2) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.5175625E-02 (-0.7182574E-02)
number of electron 97.9999962 magnetization
augmentation part 10.2494525 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1931
1.1931
free energy = -0.214866141971E+03 energy without entropy= -0.214891810249E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 3) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.9458286E-03 (-0.2496697E-02)
number of electron 97.9999963 magnetization
augmentation part 10.2480627 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9499
1.5564 0.3433
free energy = -0.214867087800E+03 energy without entropy= -0.214894605952E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 4) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1792152E-02 (-0.2486955E-02)
number of electron 97.9999962 magnetization
augmentation part 10.2488154 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2013
2.3621 0.9896 0.2521
free energy = -0.214865295648E+03 energy without entropy= -0.214891161359E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 5) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.3597974E-03 (-0.1304118E-03)
number of electron 97.9999962 magnetization
augmentation part 10.2487040 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1986
2.3627 1.0893 1.0893 0.2530
free energy = -0.214865655446E+03 energy without entropy= -0.214891570291E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 6) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1672617E-04 (-0.1778288E-04)
number of electron 97.9999962 magnetization
augmentation part 10.2488403 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1776
2.3732 0.2530 1.3862 1.1422 0.7334
free energy = -0.214865672172E+03 energy without entropy= -0.214891524447E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 7) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.4890967E-05 (-0.2703932E-05)
number of electron 97.9999962 magnetization
augmentation part 10.2488403 magnetization
free energy = -0.214865677063E+03 energy without entropy= -0.214891505064E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.5475 2 -71.9963 3 -72.2641 4 -72.3893 5 -58.1237
6 -58.0685 7 -58.6096 8 -58.1153 9 -58.2000 10 -58.3512
11 -58.3849 12 -58.4729 13 -58.4061 14 -41.0941 15 -40.8600
16 -40.7145 17 -40.6847 18 -41.0000 19 -40.8119 20 -43.6139
21 -41.8675 22 -41.4019 23 -41.3430 24 -41.3345 25 -41.3985
26 -41.4443 27 -41.4796 28 -41.5645 29 -41.2003 30 -40.9477
31 -41.0088 32 -41.0362 33 -41.2596 34 -40.9660 35 -41.4722
36 -41.1013 37 -40.9807 38 -40.9702 39 -41.2843 40 -41.0476
41 -79.2444
E-fermi : -3.9622 XC(G=0): -1.3448 alpha+bet : -0.6947
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3818 2.00000
2 -25.1686 2.00000
3 -25.0547 2.00000
4 -24.9744 2.00000
5 -24.9494 2.00000
6 -22.8794 2.00000
7 -21.4700 2.00000
8 -21.4218 2.00000
9 -21.1781 2.00000
10 -19.1255 2.00000
11 -16.7948 2.00000
12 -16.6967 2.00000
13 -16.6324 2.00000
14 -16.4590 2.00000
15 -14.5945 2.00000
16 -14.4780 2.00000
17 -14.1191 2.00000
18 -13.8797 2.00000
19 -12.0568 2.00000
20 -11.1943 2.00000
21 -10.9160 2.00000
22 -10.7413 2.00000
23 -10.5291 2.00000
24 -10.3715 2.00000
25 -10.2409 2.00000
26 -10.1923 2.00000
27 -10.1224 2.00000
28 -10.0601 2.00000
29 -9.9181 2.00000
30 -9.8752 2.00000
31 -9.5824 2.00000
32 -9.0623 2.00000
33 -8.7643 2.00000
34 -8.6955 2.00000
35 -8.6813 2.00000
36 -8.5206 2.00000
37 -8.3286 2.00000
38 -8.1875 2.00000
39 -8.1144 2.00000
40 -7.9881 2.00000
41 -7.9285 2.00000
42 -7.8490 2.00000
43 -7.2150 2.00000
44 -6.8413 2.00000
45 -6.4136 2.00000
46 -6.0418 2.00000
47 -4.4014 2.00808
48 -4.1343 2.00777
49 -4.1238 1.98415
50 -1.0273 -0.00000
51 -0.3288 -0.00000
52 -0.1416 -0.00000
53 0.0957 -0.00000
54 0.2018 -0.00000
55 0.3188 -0.00000
56 0.4103 -0.00000
57 0.6097 -0.00000
58 0.6813 -0.00000
59 0.7544 -0.00000
60 0.7935 -0.00000
61 0.8320 -0.00000
62 0.8906 -0.00000
63 1.0378 -0.00000
64 1.0877 -0.00000
65 1.0995 -0.00000
66 1.1529 -0.00000
67 1.2266 -0.00000
68 1.2903 -0.00000
69 1.3293 -0.00000
70 1.4123 0.00000
71 1.4737 0.00000
72 1.5656 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-24.683 0.011 -0.001 0.028 0.016 7.379 -0.005 0.000
0.011 -24.709 0.016 0.000 -0.021 -0.005 7.391 -0.007
-0.001 0.016 -24.713 0.008 -0.009 0.000 -0.007 7.393
0.028 0.000 0.008 -24.686 0.012 -0.013 -0.000 -0.004
0.016 -0.021 -0.009 0.012 -24.682 -0.007 0.010 0.004
7.379 -0.005 0.000 -0.013 -0.007 2.499 0.003 -0.000
-0.005 7.391 -0.007 -0.000 0.010 0.003 2.494 0.003
0.000 -0.007 7.393 -0.004 0.004 -0.000 0.003 2.495
-0.013 -0.000 -0.004 7.380 -0.005 0.006 0.000 0.002
-0.007 0.010 0.004 -0.005 7.378 0.001 -0.005 -0.003
0.000 0.003 -0.000 0.001 0.001 0.001 -0.002 0.004
-0.001 -0.007 0.001 -0.003 -0.003 -0.001 0.005 -0.005
-0.001 -0.006 -0.001 0.000 -0.002 0.000 0.004 0.000
0.000 0.001 -0.006 -0.001 0.000 -0.002 -0.003 0.001
0.001 0.000 0.001 -0.005 -0.001 -0.000 -0.002 -0.002
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0.001 0.003 -0.009 -0.001 0.001 -0.004 -0.004 0.001
0.001 0.001 0.002 -0.008 -0.002 0.000 -0.004 -0.004
total augmentation occupancy for first ion, spin component: 1
2.003 -0.000 -0.000 0.000 0.000 0.018 -0.001 -0.001 0.003 0.008 0.001 -0.000 0.015 0.105 -0.084 -0.007
-0.000 2.004 0.000 -0.000 -0.000 -0.001 0.019 0.003 -0.002 0.000 0.005 0.005 -0.070 0.016 0.105 0.044
-0.000 0.000 2.003 0.001 -0.001 -0.001 0.003 0.013 0.004 -0.002 0.001 -0.003 0.038 0.087 0.078 -0.022
0.000 -0.000 0.001 2.004 0.000 0.003 -0.002 0.004 0.017 -0.000 0.001 0.002 0.106 0.096 0.087 -0.063
0.000 -0.000 -0.001 0.000 2.003 0.008 0.000 -0.002 -0.000 0.016 0.004 0.001 -0.037 0.077 -0.049 0.024
0.018 -0.001 -0.001 0.003 0.008 0.103 -0.008 0.004 0.016 0.067 0.003 -0.004 -0.023 0.301 -0.231 0.010
-0.001 0.019 0.003 -0.002 0.000 -0.008 0.102 0.011 -0.009 0.016 0.043 0.000 -0.363 0.063 0.295 0.123
-0.001 0.003 0.013 0.004 -0.002 0.004 0.011 0.056 0.016 0.005 -0.008 -0.008 0.099 0.091 0.264 -0.024
0.003 -0.002 0.004 0.017 -0.000 0.016 -0.009 0.016 0.096 -0.002 0.024 -0.001 0.291 0.191 0.098 -0.086
0.008 0.000 -0.002 -0.000 0.016 0.067 0.016 0.005 -0.002 0.101 0.021 -0.005 -0.141 0.234 -0.204 0.053
0.001 0.005 0.001 0.001 0.004 0.003 0.043 -0.008 0.024 0.021 1.715 0.094 -0.069 0.085 0.007 0.034
-0.000 0.005 -0.003 0.002 0.001 -0.004 0.000 -0.008 -0.001 -0.005 0.094 0.012 -0.011 -0.039 -0.034 0.002
0.015 -0.070 0.038 0.106 -0.037 -0.023 -0.363 0.099 0.291 -0.141 -0.069 -0.011 3.947 0.323 -0.096 -1.298
0.105 0.016 0.087 0.096 0.077 0.301 0.063 0.091 0.191 0.234 0.085 -0.039 0.323 3.394 0.140 -0.090
-0.084 0.105 0.078 0.087 -0.049 -0.231 0.295 0.264 0.098 -0.204 0.007 -0.034 -0.096 0.140 3.930 0.065
-0.007 0.044 -0.022 -0.063 0.024 0.010 0.123 -0.024 -0.086 0.053 0.034 0.002 -1.298 -0.090 0.065 0.449
-0.063 -0.012 -0.052 -0.057 -0.048 -0.090 -0.022 -0.029 -0.054 -0.076 0.003 0.013 -0.089 -0.980 -0.034 0.025
0.051 -0.063 -0.047 -0.051 0.031 0.077 -0.087 -0.077 -0.021 0.068 0.028 0.012 0.065 -0.033 -1.215 -0.030
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.14920 12.14920 12.14920
Ewald 2428.62640 2365.42004 1797.35465 755.53140 -342.58423 -140.68803
Hartree 3661.31363 3758.32582 3228.38241 674.70609 -354.10363 -197.64802
E(xc) -383.54312 -384.15711 -384.28929 0.19210 0.11653 0.19044
Local -7134.32762 -7193.00295 -6091.04128 -1427.14146 702.53348 348.65911
n-local -108.97090 -112.45532 -114.15500 0.63114 2.44716 2.46014
augment 191.25394 193.01883 191.98871 -0.41210 -0.66968 -1.23954
Kinetic 1328.67991 1355.89227 1355.11905 -3.14677 -7.80746 -11.73219
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.8185591 -4.8092215 -4.4915295 0.3604047 -0.0678222 0.0019160
in kB -2.2874626 -2.2830298 -2.1322153 0.1710910 -0.0321965 0.0009096
external PRESSURE = -2.2342359 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.287E+01 -.360E+02 -.935E+02 0.459E+01 0.358E+02 0.975E+02 -.175E+01 0.257E+00 -.403E+01 -.235E-02 0.195E-02 -.377E-03
-.758E+02 -.155E+02 0.464E+02 0.870E+02 -.549E+01 -.454E+02 -.112E+02 0.210E+02 -.101E+01 0.889E-02 -.117E-02 -.719E-02
0.228E+03 0.776E+02 0.903E+01 -.223E+03 -.752E+02 -.240E+02 -.530E+01 -.241E+01 0.150E+02 -.926E-03 -.674E-03 0.152E-02
-.800E+02 0.197E+03 0.842E+02 0.726E+02 -.199E+03 -.720E+02 0.737E+01 0.191E+01 -.122E+02 -.211E-02 -.156E-02 0.703E-03
-.143E+03 -.163E+03 -.147E+02 0.144E+03 0.165E+03 0.151E+02 -.147E+01 -.214E+01 -.367E+00 0.308E-02 0.300E-02 -.333E-02
0.368E+02 -.654E+02 0.206E+03 -.378E+02 0.661E+02 -.208E+03 0.956E+00 -.626E+00 0.241E+01 0.467E-02 0.775E-04 -.617E-02
-.474E+02 -.932E+02 -.165E+03 0.476E+02 0.931E+02 0.165E+03 -.192E+00 0.111E+00 0.389E+00 -.184E-02 0.102E-02 0.157E-02
-.202E+03 -.980E+02 -.774E+02 0.203E+03 0.983E+02 0.772E+02 -.221E+00 -.256E+00 0.178E+00 -.255E-02 0.151E-02 -.940E-05
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0.135E+03 0.238E+03 -.757E+02 -.135E+03 -.241E+03 0.766E+02 0.517E+00 0.297E+01 -.902E+00 0.601E-03 0.372E-02 -.593E-03
0.254E+03 -.915E+02 -.797E+02 -.257E+03 0.931E+02 0.808E+02 0.237E+01 -.168E+01 -.104E+01 0.449E-03 -.402E-02 0.135E-02
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0.500E+02 0.158E+03 0.232E+03 -.511E+02 -.159E+03 -.234E+03 0.107E+01 0.117E+01 0.290E+01 -.271E-02 0.111E-02 -.248E-02
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0.897E+00 -.811E+02 0.102E+02 -.264E+01 0.859E+02 -.112E+02 0.174E+01 -.482E+01 0.100E+01 0.740E-03 -.583E-05 -.571E-03
0.250E+02 -.698E+02 0.408E+02 -.266E+02 0.747E+02 -.417E+02 0.153E+01 -.491E+01 0.923E+00 0.518E-03 0.254E-03 -.894E-03
0.526E+02 0.178E+02 0.478E+02 -.569E+02 -.211E+02 -.485E+02 0.441E+01 0.329E+01 0.626E+00 -.410E-03 -.360E-03 -.626E-03
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0.990E+02 -.210E+02 0.844E+02 -.105E+03 0.197E+02 -.894E+02 0.623E+01 0.130E+01 0.498E+01 -.545E-03 -.312E-03 -.195E-03
0.401E+02 -.236E+02 -.331E+02 -.455E+02 0.224E+02 0.378E+02 0.538E+01 0.122E+01 -.473E+01 -.121E-02 -.829E-03 0.115E-02
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0.291E+02 -.767E+02 -.603E+02 -.321E+02 0.810E+02 0.620E+02 0.297E+01 -.428E+01 -.170E+01 -.963E-04 -.150E-03 0.146E-03
-.154E+02 0.852E+02 0.180E+01 0.197E+02 -.883E+02 -.352E+01 -.428E+01 0.317E+01 0.171E+01 -.494E-03 0.573E-03 0.164E-03
0.291E+02 0.444E+02 -.789E+02 -.295E+02 -.450E+02 0.841E+02 0.482E+00 0.625E+00 -.521E+01 -.108E-03 0.353E-03 -.371E-03
0.748E+02 0.582E+02 0.184E+02 -.792E+02 -.602E+02 -.206E+02 0.444E+01 0.205E+01 0.222E+01 0.264E-03 0.466E-03 0.279E-03
0.918E+02 0.490E+01 0.189E+02 -.965E+02 -.628E+01 -.212E+02 0.468E+01 0.136E+01 0.227E+01 0.289E-03 -.424E-04 0.541E-03
0.447E+02 -.767E+02 -.113E+01 -.437E+02 0.820E+02 -.244E+00 -.970E+00 -.532E+01 0.138E+01 -.401E-04 0.231E-03 0.142E-03
0.490E+02 -.109E+02 -.798E+02 -.498E+02 0.107E+02 0.850E+02 0.762E+00 0.161E+00 -.522E+01 -.142E-03 -.106E-03 -.287E-03
-.732E+02 0.113E+02 -.402E+02 0.755E+02 -.932E+01 0.448E+02 -.230E+01 -.201E+01 -.462E+01 0.289E-03 0.258E-03 0.271E-03
-.479E+02 0.842E+02 0.582E+01 0.490E+02 -.895E+02 -.589E+01 -.112E+01 0.526E+01 0.466E-01 0.202E-03 -.246E-03 -.262E-03
-.700E+02 -.451E+01 0.611E+02 0.726E+02 0.674E+01 -.652E+02 -.260E+01 -.223E+01 0.413E+01 0.438E-04 -.217E-03 -.272E-03
-.203E+02 0.181E+01 0.910E+02 0.225E+02 0.224E+00 -.954E+02 -.220E+01 -.201E+01 0.443E+01 -.151E-03 0.399E-04 -.175E-03
0.708E+02 0.213E+02 0.515E+02 -.763E+02 -.202E+02 -.517E+02 0.547E+01 -.107E+01 0.169E+00 0.363E-03 0.213E-03 -.171E-03
-.214E-01 0.895E+02 0.354E+02 0.539E+00 -.948E+02 -.356E+02 -.516E+00 0.533E+01 0.266E+00 -.178E-04 -.192E-04 -.231E-03
0.145E+03 -.348E+03 0.135E+03 -.122E+03 0.373E+03 -.121E+03 -.234E+02 -.249E+02 -.140E+02 0.582E-02 -.408E-02 0.645E-02
-----------------------------------------------------------------------------------------------
0.255E+02 0.242E+01 0.117E+02 -.853E-13 -.284E-12 0.213E-12 -.256E+02 -.243E+01 -.117E+02 0.122E-01 0.343E-02 -.904E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.62718 7.76197 7.99790 -0.023079 0.011527 0.006102
9.41922 10.78019 5.63828 0.007973 0.014605 0.004595
5.73406 7.00538 8.25714 0.001720 -0.014070 0.002066
8.51265 6.26384 6.92531 0.007918 -0.000728 -0.005948
10.33700 11.83159 6.03600 -0.002530 0.004534 0.004936
8.85689 10.97119 4.31285 0.014382 -0.002153 -0.032151
8.80281 8.44798 9.72038 0.001754 0.002934 0.007001
10.20886 8.94078 9.37745 -0.001541 -0.002629 0.005224
8.80573 7.36445 10.80037 0.002215 -0.008999 0.005605
5.54991 5.62257 8.65964 -0.003760 0.003151 -0.004365
4.66530 7.87648 8.71613 0.003881 -0.007392 0.015600
9.94774 6.04482 6.96513 -0.015523 -0.004743 -0.001689
7.90432 5.75064 5.71088 -0.024556 0.001840 0.005281
10.53823 11.76464 7.11606 0.023122 -0.005769 -0.020276
11.30200 11.72186 5.51088 -0.017819 0.017808 -0.013413
9.96033 12.85817 5.82017 -0.001968 -0.009015 0.029290
8.53256 12.02022 4.12087 -0.011273 -0.031447 -0.008050
7.97956 10.31827 4.19289 0.046140 -0.019840 -0.026897
9.58799 10.70375 3.52967 0.006206 0.032367 0.014462
6.35039 9.29071 6.43734 0.011118 0.013324 -0.013024
8.65607 10.65326 6.30985 0.005394 -0.005021 -0.007277
10.86528 8.11725 9.05935 0.003465 0.017789 0.002023
10.21655 9.69570 8.57845 -0.017740 0.006608 -0.001790
10.67419 9.39070 10.27244 -0.007480 0.017209 -0.001644
9.30734 7.73254 11.71227 0.001151 0.006473 0.011548
9.35067 6.46543 10.47133 0.001293 -0.000101 0.016485
7.78870 7.05305 11.08282 0.004610 -0.003694 0.015991
8.19814 9.30517 10.06175 -0.005001 -0.013403 -0.000983
6.39798 5.00784 8.32316 -0.002686 -0.007026 -0.000432
5.44961 5.49868 9.76052 -0.000912 -0.006487 -0.000032
4.62982 5.20504 8.20467 -0.001612 0.001360 0.001446
3.70212 7.58976 8.24901 0.003254 -0.011320 0.001920
4.86857 8.92239 8.44097 0.002232 -0.010774 0.000027
4.51131 7.83738 9.81704 0.008596 -0.005649 0.001440
10.38441 6.45324 7.88702 -0.001092 -0.016861 0.000713
10.17263 4.95944 6.95132 -0.010726 0.000331 -0.023650
10.48238 6.50351 6.10725 -0.005305 0.010339 0.000807
8.36527 6.17029 4.79212 -0.018892 0.016491 -0.001436
6.82697 5.97389 5.68707 -0.002595 -0.004108 0.013747
8.01781 4.64880 5.65828 0.001267 0.013223 -0.008836
7.10055 9.47067 7.03261 0.018400 -0.000685 0.005588
-----------------------------------------------------------------------------------
total drift: 0.008122 -0.004446 0.000084
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -214.8656770627 eV
energy without entropy= -214.8915050642 energy(sigma->0) = -214.87428640
d Force = 0.7547919E-02[ 0.713E-02, 0.796E-02] d Energy = 0.7575471E-02-0.276E-04
d Force = 0.6889832E+01[ 0.700E+01, 0.678E+01] d Ewald = 0.6889850E+01-0.178E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.875E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 18.4925
eigenvalue spectrum of G is 71.1736 71.1736 44.4391 44.4391 14.4094 14.4094 3.5318 3.5318 2.1463 2.1463
1.1083 1.2570 1.2570 1.1825 1.1825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.2679112E-02 (-0.1065535E+00)
number of electron 97.9999964 magnetization
augmentation part 10.2488845 magnetization
free energy = -0.214868351284E+03 energy without entropy= -0.214894255703E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 2) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1077650E-02 (-0.1556583E-02)
number of electron 97.9999964 magnetization
augmentation part 10.2488878 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0784
1.0784
free energy = -0.214869428934E+03 energy without entropy= -0.214895181828E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 3) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.3415490E-03 (-0.9271622E-03)
number of electron 97.9999964 magnetization
augmentation part 10.2481739 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9557
1.6331 0.2783
free energy = -0.214869770483E+03 energy without entropy= -0.214896357628E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 4) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.6180308E-03 (-0.6341168E-03)
number of electron 97.9999964 magnetization
augmentation part 10.2485323 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2095
2.3997 0.9838 0.2452
free energy = -0.214869152452E+03 energy without entropy= -0.214895019590E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 5) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1758551E-03 (-0.2809697E-04)
number of electron 97.9999964 magnetization
augmentation part 10.2485320 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1664
2.3762 1.0218 1.0218 0.2457
free energy = -0.214869328307E+03 energy without entropy= -0.214895231263E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 6) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.8498528E-06 (-0.3178184E-05)
number of electron 97.9999964 magnetization
augmentation part 10.2485320 magnetization
free energy = -0.214869329157E+03 energy without entropy= -0.214895216398E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.5464 2 -71.9965 3 -72.2682 4 -72.3854 5 -58.1232
6 -58.0688 7 -58.6077 8 -58.1150 9 -58.1989 10 -58.3510
11 -58.3879 12 -58.4712 13 -58.4039 14 -41.0938 15 -40.8609
16 -40.7129 17 -40.6836 18 -41.0012 19 -40.8190 20 -43.6132
21 -41.8733 22 -41.4028 23 -41.3405 24 -41.3345 25 -41.3947
26 -41.4452 27 -41.4817 28 -41.5657 29 -41.1989 30 -40.9482
31 -41.0090 32 -41.0368 33 -41.2644 34 -40.9691 35 -41.4717
36 -41.0989 37 -40.9785 38 -40.9682 39 -41.2852 40 -41.0477
41 -79.2474
E-fermi : -3.9636 XC(G=0): -1.3424 alpha+bet : -0.6947
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3819 2.00000
2 -25.1677 2.00000
3 -25.0535 2.00000
4 -24.9732 2.00000
5 -24.9485 2.00000
6 -22.8797 2.00000
7 -21.4713 2.00000
8 -21.4216 2.00000
9 -21.1792 2.00000
10 -19.1253 2.00000
11 -16.7928 2.00000
12 -16.6977 2.00000
13 -16.6318 2.00000
14 -16.4585 2.00000
15 -14.5939 2.00000
16 -14.4811 2.00000
17 -14.1193 2.00000
18 -13.8798 2.00000
19 -12.0569 2.00000
20 -11.1945 2.00000
21 -10.9152 2.00000
22 -10.7442 2.00000
23 -10.5294 2.00000
24 -10.3712 2.00000
25 -10.2408 2.00000
26 -10.1929 2.00000
27 -10.1212 2.00000
28 -10.0599 2.00000
29 -9.9179 2.00000
30 -9.8750 2.00000
31 -9.5815 2.00000
32 -9.0611 2.00000
33 -8.7630 2.00000
34 -8.6941 2.00000
35 -8.6823 2.00000
36 -8.5186 2.00000
37 -8.3278 2.00000
38 -8.1882 2.00000
39 -8.1145 2.00000
40 -7.9902 2.00000
41 -7.9312 2.00000
42 -7.8504 2.00000
43 -7.2148 2.00000
44 -6.8423 2.00000
45 -6.4155 2.00000
46 -6.0422 2.00000
47 -4.4011 2.00832
48 -4.1352 2.00696
49 -4.1254 1.98472
50 -1.0267 -0.00000
51 -0.3283 -0.00000
52 -0.1426 -0.00000
53 0.0948 -0.00000
54 0.2026 -0.00000
55 0.3189 -0.00000
56 0.4097 -0.00000
57 0.6098 -0.00000
58 0.6828 -0.00000
59 0.7541 -0.00000
60 0.7936 -0.00000
61 0.8356 -0.00000
62 0.8909 -0.00000
63 1.0397 -0.00000
64 1.0896 -0.00000
65 1.1015 -0.00000
66 1.1531 -0.00000
67 1.2282 -0.00000
68 1.2927 -0.00000
69 1.3337 -0.00000
70 1.4129 0.00000
71 1.4737 0.00000
72 1.5660 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-24.683 0.011 -0.001 0.028 0.016 7.378 -0.005 0.000
0.011 -24.707 0.016 0.000 -0.021 -0.005 7.390 -0.007
-0.001 0.016 -24.712 0.008 -0.009 0.000 -0.007 7.392
0.028 0.000 0.008 -24.685 0.012 -0.013 -0.000 -0.004
0.016 -0.021 -0.009 0.012 -24.681 -0.007 0.010 0.004
7.378 -0.005 0.000 -0.013 -0.007 2.499 0.003 -0.000
-0.005 7.390 -0.007 -0.000 0.010 0.003 2.495 0.003
0.000 -0.007 7.392 -0.004 0.004 -0.000 0.003 2.496
-0.013 -0.000 -0.004 7.380 -0.005 0.006 0.000 0.002
-0.007 0.010 0.004 -0.005 7.378 0.001 -0.005 -0.003
0.000 0.003 -0.000 0.001 0.001 0.001 -0.002 0.003
-0.001 -0.007 0.001 -0.003 -0.003 -0.001 0.005 -0.005
-0.001 -0.006 -0.001 0.000 -0.002 0.000 0.004 0.000
0.000 0.001 -0.006 -0.001 0.000 -0.002 -0.003 0.001
0.001 0.000 0.001 -0.005 -0.001 -0.000 -0.002 -0.002
-0.002 -0.010 -0.001 0.001 -0.003 0.000 0.006 0.000
0.001 0.003 -0.009 -0.001 0.001 -0.004 -0.004 0.001
0.001 0.001 0.002 -0.008 -0.002 0.000 -0.004 -0.004
total augmentation occupancy for first ion, spin component: 1
2.003 -0.000 -0.000 0.000 0.000 0.018 -0.001 -0.001 0.003 0.008 0.001 -0.000 0.015 0.105 -0.084 -0.007
-0.000 2.004 0.000 -0.000 -0.000 -0.001 0.019 0.003 -0.002 0.000 0.005 0.005 -0.070 0.016 0.105 0.044
-0.000 0.000 2.003 0.001 -0.001 -0.001 0.003 0.013 0.004 -0.002 0.001 -0.003 0.038 0.087 0.077 -0.022
0.000 -0.000 0.001 2.004 0.000 0.003 -0.002 0.004 0.017 -0.000 0.001 0.002 0.106 0.096 0.087 -0.063
0.000 -0.000 -0.001 0.000 2.003 0.008 0.000 -0.002 -0.000 0.016 0.004 0.001 -0.037 0.078 -0.049 0.025
0.018 -0.001 -0.001 0.003 0.008 0.103 -0.008 0.004 0.016 0.067 0.003 -0.004 -0.023 0.300 -0.232 0.010
-0.001 0.019 0.003 -0.002 0.000 -0.008 0.102 0.011 -0.009 0.016 0.043 0.000 -0.364 0.064 0.294 0.123
-0.001 0.003 0.013 0.004 -0.002 0.004 0.011 0.056 0.016 0.005 -0.008 -0.008 0.099 0.091 0.265 -0.024
0.003 -0.002 0.004 0.017 -0.000 0.016 -0.009 0.016 0.096 -0.002 0.024 -0.001 0.290 0.191 0.098 -0.085
0.008 0.000 -0.002 -0.000 0.016 0.067 0.016 0.005 -0.002 0.102 0.021 -0.005 -0.143 0.235 -0.205 0.054
0.001 0.005 0.001 0.001 0.004 0.003 0.043 -0.008 0.024 0.021 1.715 0.094 -0.068 0.085 0.007 0.034
-0.000 0.005 -0.003 0.002 0.001 -0.004 0.000 -0.008 -0.001 -0.005 0.094 0.012 -0.011 -0.039 -0.034 0.002
0.015 -0.070 0.038 0.106 -0.037 -0.023 -0.364 0.099 0.290 -0.143 -0.068 -0.011 3.949 0.319 -0.091 -1.299
0.105 0.016 0.087 0.096 0.078 0.300 0.064 0.091 0.191 0.235 0.085 -0.039 0.319 3.394 0.141 -0.088
-0.084 0.105 0.077 0.087 -0.049 -0.232 0.294 0.265 0.098 -0.205 0.007 -0.034 -0.091 0.141 3.929 0.063
-0.007 0.044 -0.022 -0.063 0.025 0.010 0.123 -0.024 -0.085 0.054 0.034 0.002 -1.299 -0.088 0.063 0.450
-0.063 -0.011 -0.052 -0.057 -0.048 -0.089 -0.023 -0.030 -0.054 -0.076 0.003 0.013 -0.088 -0.980 -0.034 0.024
0.051 -0.063 -0.047 -0.051 0.031 0.077 -0.087 -0.077 -0.021 0.069 0.028 0.012 0.063 -0.034 -1.215 -0.029
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.14920 12.14920 12.14920
Ewald 2424.65593 2364.05498 1800.21729 758.21509 -341.37576 -142.84894
Hartree 3657.71393 3756.96063 3230.83441 677.03507 -352.76883 -199.37494
E(xc) -383.54650 -384.15922 -384.29022 0.19181 0.11449 0.18981
Local -7126.71277 -7190.30727 -6096.37766 -1432.17742 699.91057 352.49354
n-local -108.98531 -112.43852 -114.13402 0.65428 2.43688 2.45767
augment 191.24679 193.01809 191.98604 -0.41265 -0.66309 -1.23746
Kinetic 1328.71024 1355.89965 1355.11049 -3.14792 -7.70488 -11.68764
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.7684803 -4.8224571 -4.5044625 0.3582453 -0.0506310 -0.0079554
in kB -2.2636892 -2.2893130 -2.1383549 0.1700659 -0.0240355 -0.0037766
external PRESSURE = -2.2304524 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.243E+01 -.360E+02 -.939E+02 0.418E+01 0.358E+02 0.979E+02 -.176E+01 0.267E+00 -.404E+01 -.430E-02 -.438E-02 -.765E-03
-.759E+02 -.150E+02 0.462E+02 0.872E+02 -.594E+01 -.452E+02 -.112E+02 0.210E+02 -.101E+01 0.932E-02 0.261E-02 -.870E-02
0.228E+03 0.775E+02 0.935E+01 -.223E+03 -.750E+02 -.243E+02 -.527E+01 -.241E+01 0.150E+02 -.119E-02 -.241E-02 0.102E-02
-.798E+02 0.198E+03 0.836E+02 0.725E+02 -.200E+03 -.713E+02 0.739E+01 0.202E+01 -.123E+02 -.522E-02 -.264E-02 0.193E-02
-.143E+03 -.163E+03 -.149E+02 0.144E+03 0.165E+03 0.153E+02 -.146E+01 -.214E+01 -.380E+00 0.347E-02 0.274E-02 -.384E-02
0.367E+02 -.652E+02 0.206E+03 -.376E+02 0.658E+02 -.208E+03 0.947E+00 -.623E+00 0.241E+01 0.684E-02 -.275E-03 -.796E-02
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0.502E+02 0.158E+03 0.232E+03 -.513E+02 -.159E+03 -.235E+03 0.108E+01 0.116E+01 0.290E+01 -.326E-02 0.343E-02 0.326E-02
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0.123E+01 -.810E+02 0.983E+01 -.300E+01 0.858E+02 -.108E+02 0.177E+01 -.482E+01 0.971E+00 0.713E-03 0.396E-03 -.640E-03
0.255E+02 -.697E+02 0.406E+02 -.270E+02 0.746E+02 -.415E+02 0.157E+01 -.489E+01 0.910E+00 0.641E-03 0.550E-03 -.126E-02
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0.293E+02 -.766E+02 -.603E+02 -.323E+02 0.809E+02 0.620E+02 0.298E+01 -.427E+01 -.170E+01 -.360E-04 -.661E-03 -.897E-04
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0.748E+02 0.583E+02 0.184E+02 -.792E+02 -.603E+02 -.206E+02 0.444E+01 0.206E+01 0.222E+01 0.456E-03 0.590E-03 0.393E-03
0.918E+02 0.493E+01 0.189E+02 -.965E+02 -.630E+01 -.211E+02 0.467E+01 0.136E+01 0.227E+01 0.296E-03 -.153E-03 0.635E-03
0.447E+02 -.767E+02 -.114E+01 -.437E+02 0.820E+02 -.236E+00 -.965E+00 -.532E+01 0.138E+01 -.113E-03 0.118E-03 0.328E-03
0.490E+02 -.108E+02 -.799E+02 -.497E+02 0.106E+02 0.851E+02 0.758E+00 0.167E+00 -.522E+01 -.101E-03 -.207E-03 -.340E-03
-.733E+02 0.114E+02 -.402E+02 0.756E+02 -.942E+01 0.449E+02 -.231E+01 -.199E+01 -.462E+01 -.382E-03 0.883E-04 0.544E-04
-.479E+02 0.842E+02 0.609E+01 0.490E+02 -.894E+02 -.618E+01 -.112E+01 0.525E+01 0.669E-01 -.445E-03 0.155E-03 -.165E-03
-.699E+02 -.467E+01 0.612E+02 0.725E+02 0.692E+01 -.653E+02 -.259E+01 -.224E+01 0.413E+01 -.522E-03 -.434E-03 0.210E-04
-.203E+02 0.157E+01 0.910E+02 0.224E+02 0.471E+00 -.954E+02 -.219E+01 -.203E+01 0.442E+01 -.566E-03 0.452E-04 0.612E-03
0.709E+02 0.213E+02 0.515E+02 -.764E+02 -.202E+02 -.516E+02 0.547E+01 -.107E+01 0.161E+00 0.764E-03 0.355E-03 0.541E-03
-.801E-01 0.894E+02 0.356E+02 0.605E+00 -.947E+02 -.359E+02 -.525E+00 0.533E+01 0.284E+00 -.311E-03 0.672E-03 0.401E-03
0.144E+03 -.349E+03 0.135E+03 -.121E+03 0.373E+03 -.121E+03 -.235E+02 -.248E+02 -.139E+02 0.709E-02 -.552E-02 0.931E-02
-----------------------------------------------------------------------------------------------
0.257E+02 0.223E+01 0.118E+02 0.199E-12 -.568E-13 -.298E-12 -.257E+02 -.224E+01 -.118E+02 -.719E-02 -.150E-02 0.118E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.62529 7.76083 7.99981 -0.016654 0.000313 0.000759
9.42396 10.78038 5.63584 0.025816 0.017422 -0.010857
5.73272 7.00359 8.25770 -0.005526 -0.012235 0.005938
8.51033 6.26173 6.92706 -0.002511 0.004142 -0.004813
10.33913 11.83390 6.03411 0.000891 0.006339 -0.003527
8.86295 10.97120 4.30972 -0.001215 0.002575 -0.015942
8.80027 8.44684 9.72249 -0.000903 -0.008506 0.008378
10.20469 8.94193 9.37736 -0.004447 0.008920 -0.000181
8.80647 7.36437 10.80375 0.013887 0.008917 0.008853
5.55017 5.62059 8.66017 -0.001938 0.000420 -0.004845
4.66375 7.87370 8.71841 0.003089 -0.012536 0.008698
9.94558 6.04416 6.96349 -0.010954 -0.011594 -0.007276
7.90124 5.75220 5.71120 -0.009204 0.002128 0.005422
10.54676 11.76269 7.11249 0.021790 -0.006529 -0.014183
11.30176 11.73036 5.50317 -0.021816 0.017906 -0.010658
9.95744 12.86015 5.82519 -0.001450 -0.011282 0.028163
8.53001 12.01814 4.12033 -0.010163 -0.033689 -0.007793
7.99170 10.31106 4.18587 0.043125 -0.019614 -0.028562
9.59788 10.71285 3.52781 0.015998 0.027155 0.006434
6.35214 9.29401 6.43900 0.019797 0.012749 -0.006337
8.66066 10.65217 6.30651 -0.005959 -0.007257 0.003309
10.86238 8.11941 9.05972 0.006544 0.014262 0.000526
10.20974 9.69592 8.57711 -0.016357 0.001397 0.003588
10.66980 9.39440 10.27109 -0.004102 0.017488 0.000351
9.30991 7.73548 11.71388 -0.004303 -0.000408 0.004394
9.35192 6.46560 10.47555 0.003211 -0.003414 0.013242
7.79067 7.05274 11.08917 -0.002896 -0.006728 0.016995
8.19407 9.30270 10.06382 -0.005434 -0.006575 0.001891
6.39896 5.00674 8.32369 -0.003789 -0.005309 -0.001098
5.45048 5.49660 9.76108 -0.002441 -0.006195 0.000172
4.63057 5.20193 8.20527 -0.002019 0.001616 0.002547
3.70044 7.58670 8.25143 0.006239 -0.009752 0.005538
4.86610 8.91983 8.44385 0.002867 -0.006588 -0.000304
4.51078 7.83344 9.81933 0.007489 -0.005142 0.003242
10.38400 6.44986 7.88560 -0.000021 -0.014678 0.005454
10.17106 4.95879 6.94553 -0.009624 0.004817 -0.022282
10.47792 6.50576 6.10568 -0.003460 0.010437 0.002300
8.36133 6.17562 4.79358 -0.021668 0.014671 0.000372
6.82388 5.97418 5.68907 -0.010186 -0.002519 0.013934
8.01641 4.65074 5.65482 0.000216 0.012854 -0.009420
7.10376 9.47025 7.03389 0.008083 0.004023 -0.002421
-----------------------------------------------------------------------------------
total drift: 0.000662 -0.006641 -0.003029
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -214.8693291573 eV
energy without entropy= -214.8952163981 energy(sigma->0) = -214.87795824
d Force = 0.3607405E-02[ 0.349E-02, 0.372E-02] d Energy = 0.3652095E-02-0.447E-04
d Force = 0.2472865E+01[ 0.250E+01, 0.245E+01] d Ewald = 0.2472864E+01 0.141E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.777E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 16.8057
eigenvalue spectrum of G is 66.3524 66.3524 39.1479 39.1479 12.2490 12.2490 3.3089 3.3089 2.0192 2.0192
1.2330 1.2330 1.1404 1.1620 1.1620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.2530773E-02 (-0.9405497E-01)
number of electron 97.9999964 magnetization
augmentation part 10.2487713 magnetization
free energy = -0.214871859080E+03 energy without entropy= -0.214897712805E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 2) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.9359747E-03 (-0.1357515E-02)
number of electron 97.9999964 magnetization
augmentation part 10.2487665 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4230
1.4230
free energy = -0.214872795055E+03 energy without entropy= -0.214898563075E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 3) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.6310177E-05 (-0.1593022E-03)
number of electron 97.9999964 magnetization
augmentation part 10.2482761 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2183
1.8023 0.6344
free energy = -0.214872801365E+03 energy without entropy= -0.214898849907E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 4) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.9407905E-04 (-0.3406083E-03)
number of electron 97.9999964 magnetization
augmentation part 10.2486460 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2062
2.3957 0.9736 0.2492
free energy = -0.214872895444E+03 energy without entropy= -0.214898713522E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 5) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1751166E-03 (-0.5831029E-04)
number of electron 97.9999964 magnetization
augmentation part 10.2484597 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2310
2.4045 1.1354 1.1354 0.2489
free energy = -0.214872720328E+03 energy without entropy= -0.214898592549E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 6) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.4642583E-04 (-0.5334003E-05)
number of electron 97.9999964 magnetization
augmentation part 10.2485177 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1399
2.4168 1.2147 1.2147 0.2493 0.6039
free energy = -0.214872766753E+03 energy without entropy= -0.214898609276E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 7) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.3030959E-05 (-0.4931519E-06)
number of electron 97.9999964 magnetization
augmentation part 10.2485177 magnetization
free energy = -0.214872769784E+03 energy without entropy= -0.214898609871E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.5466 2 -71.9999 3 -72.2672 4 -72.3853 5 -58.1230
6 -58.0698 7 -58.6067 8 -58.1135 9 -58.1985 10 -58.3510
11 -58.3892 12 -58.4709 13 -58.4036 14 -41.0907 15 -40.8661
16 -40.7120 17 -40.6871 18 -41.0010 19 -40.8201 20 -43.6129
21 -41.8678 22 -41.3997 23 -41.3417 24 -41.3340 25 -41.3955
26 -41.4449 27 -41.4780 28 -41.5633 29 -41.1994 30 -40.9468
31 -41.0087 32 -41.0387 33 -41.2673 34 -40.9699 35 -41.4681
36 -41.1013 37 -40.9776 38 -40.9668 39 -41.2812 40 -41.0499
41 -79.2485
E-fermi : -3.9635 XC(G=0): -1.3407 alpha+bet : -0.6947
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3822 2.00000
2 -25.1679 2.00000
3 -25.0535 2.00000
4 -24.9733 2.00000
5 -24.9487 2.00000
6 -22.8798 2.00000
7 -21.4759 2.00000
8 -21.4232 2.00000
9 -21.1804 2.00000
10 -19.1259 2.00000
11 -16.7908 2.00000
12 -16.6989 2.00000
13 -16.6311 2.00000
14 -16.4614 2.00000
15 -14.5937 2.00000
16 -14.4811 2.00000
17 -14.1195 2.00000
18 -13.8785 2.00000
19 -12.0568 2.00000
20 -11.1963 2.00000
21 -10.9143 2.00000
22 -10.7467 2.00000
23 -10.5300 2.00000
24 -10.3706 2.00000
25 -10.2418 2.00000
26 -10.1934 2.00000
27 -10.1210 2.00000
28 -10.0598 2.00000
29 -9.9188 2.00000
30 -9.8798 2.00000
31 -9.5805 2.00000
32 -9.0597 2.00000
33 -8.7632 2.00000
34 -8.6942 2.00000
35 -8.6826 2.00000
36 -8.5177 2.00000
37 -8.3250 2.00000
38 -8.1894 2.00000
39 -8.1139 2.00000
40 -7.9899 2.00000
41 -7.9307 2.00000
42 -7.8547 2.00000
43 -7.2154 2.00000
44 -6.8417 2.00000
45 -6.4160 2.00000
46 -6.0428 2.00000
47 -4.4022 2.00815
48 -4.1352 2.00705
49 -4.1254 1.98481
50 -1.0268 -0.00000
51 -0.3275 -0.00000
52 -0.1442 -0.00000
53 0.0945 -0.00000
54 0.2034 -0.00000
55 0.3195 -0.00000
56 0.4096 -0.00000
57 0.6095 -0.00000
58 0.6834 -0.00000
59 0.7548 -0.00000
60 0.7945 -0.00000
61 0.8379 -0.00000
62 0.8921 -0.00000
63 1.0408 -0.00000
64 1.0919 -0.00000
65 1.1014 -0.00000
66 1.1535 -0.00000
67 1.2292 -0.00000
68 1.2958 -0.00000
69 1.3359 -0.00000
70 1.4150 0.00000
71 1.4744 0.00000
72 1.5655 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-24.683 0.011 -0.001 0.028 0.016 7.379 -0.005 0.000
0.011 -24.707 0.016 0.001 -0.021 -0.005 7.390 -0.007
-0.001 0.016 -24.712 0.008 -0.009 0.000 -0.007 7.392
0.028 0.001 0.008 -24.685 0.012 -0.013 -0.000 -0.004
0.016 -0.021 -0.009 0.012 -24.681 -0.007 0.010 0.004
7.379 -0.005 0.000 -0.013 -0.007 2.499 0.003 -0.000
-0.005 7.390 -0.007 -0.000 0.010 0.003 2.495 0.003
0.000 -0.007 7.392 -0.004 0.004 -0.000 0.003 2.496
-0.013 -0.000 -0.004 7.380 -0.005 0.006 0.000 0.002
-0.007 0.010 0.004 -0.005 7.378 0.001 -0.005 -0.003
0.000 0.003 -0.000 0.001 0.001 0.001 -0.002 0.003
-0.001 -0.007 0.001 -0.003 -0.003 -0.001 0.005 -0.005
-0.001 -0.006 -0.001 0.000 -0.002 0.000 0.004 0.000
0.000 0.001 -0.006 -0.001 0.000 -0.002 -0.003 0.001
0.001 0.000 0.001 -0.005 -0.001 -0.000 -0.002 -0.002
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0.001 0.003 -0.009 -0.001 0.001 -0.004 -0.004 0.001
0.001 0.001 0.002 -0.008 -0.002 0.000 -0.004 -0.004
total augmentation occupancy for first ion, spin component: 1
2.003 -0.000 -0.000 0.000 0.000 0.018 -0.001 -0.001 0.003 0.008 0.001 -0.000 0.015 0.104 -0.085 -0.007
-0.000 2.004 0.000 -0.000 -0.000 -0.001 0.019 0.003 -0.002 0.000 0.005 0.005 -0.070 0.016 0.105 0.044
-0.000 0.000 2.003 0.001 -0.001 -0.001 0.003 0.013 0.004 -0.002 0.001 -0.003 0.039 0.088 0.078 -0.022
0.000 -0.000 0.001 2.004 0.000 0.003 -0.002 0.004 0.017 -0.000 0.001 0.002 0.105 0.096 0.087 -0.063
0.000 -0.000 -0.001 0.000 2.003 0.008 0.000 -0.002 -0.000 0.016 0.004 0.001 -0.037 0.078 -0.050 0.025
0.018 -0.001 -0.001 0.003 0.008 0.102 -0.008 0.004 0.016 0.067 0.003 -0.004 -0.023 0.300 -0.233 0.009
-0.001 0.019 0.003 -0.002 0.000 -0.008 0.102 0.011 -0.009 0.016 0.043 0.000 -0.364 0.064 0.293 0.123
-0.001 0.003 0.013 0.004 -0.002 0.004 0.011 0.056 0.016 0.006 -0.008 -0.008 0.099 0.092 0.265 -0.024
0.003 -0.002 0.004 0.017 -0.000 0.016 -0.009 0.016 0.096 -0.002 0.024 -0.001 0.289 0.192 0.098 -0.085
0.008 0.000 -0.002 -0.000 0.016 0.067 0.016 0.006 -0.002 0.102 0.021 -0.005 -0.144 0.235 -0.205 0.054
0.001 0.005 0.001 0.001 0.004 0.003 0.043 -0.008 0.024 0.021 1.715 0.094 -0.068 0.085 0.006 0.034
-0.000 0.005 -0.003 0.002 0.001 -0.004 0.000 -0.008 -0.001 -0.005 0.094 0.012 -0.010 -0.039 -0.034 0.002
0.015 -0.070 0.039 0.105 -0.037 -0.023 -0.364 0.099 0.289 -0.144 -0.068 -0.010 3.952 0.319 -0.088 -1.301
0.104 0.016 0.088 0.096 0.078 0.300 0.064 0.092 0.192 0.235 0.085 -0.039 0.319 3.395 0.140 -0.088
-0.085 0.105 0.078 0.087 -0.050 -0.233 0.293 0.265 0.098 -0.205 0.006 -0.034 -0.088 0.140 3.928 0.062
-0.007 0.044 -0.022 -0.063 0.025 0.009 0.123 -0.024 -0.085 0.054 0.034 0.002 -1.301 -0.088 0.062 0.450
-0.063 -0.011 -0.052 -0.057 -0.048 -0.089 -0.023 -0.030 -0.054 -0.076 0.003 0.013 -0.088 -0.980 -0.034 0.024
0.051 -0.063 -0.047 -0.051 0.031 0.077 -0.086 -0.077 -0.021 0.069 0.028 0.012 0.061 -0.033 -1.214 -0.028
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.14920 12.14920 12.14920
Ewald 2420.15752 2363.70414 1802.90080 760.50900 -339.32407 -144.57812
Hartree 3653.99331 3756.28788 3233.05138 678.99965 -350.81549 -200.86513
E(xc) -383.55256 -384.16253 -384.29217 0.19178 0.11365 0.18930
Local -7118.55318 -7189.23594 -6101.27702 -1436.45364 695.84181 355.72537
n-local -108.99705 -112.42385 -114.11059 0.67726 2.44055 2.43751
augment 191.24399 193.01514 191.98018 -0.41199 -0.65988 -1.23520
Kinetic 1328.80130 1355.91197 1355.09542 -3.13480 -7.66680 -11.66903
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.7574642 -4.7539842 -4.5028032 0.3772589 -0.0702422 0.0047089
in kB -2.2584596 -2.2568076 -2.1375672 0.1790920 -0.0333453 0.0022354
external PRESSURE = -2.2176115 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.212E+01 -.358E+02 -.942E+02 0.387E+01 0.355E+02 0.982E+02 -.175E+01 0.268E+00 -.404E+01 -.566E-02 -.118E-02 -.764E-03
-.758E+02 -.147E+02 0.460E+02 0.870E+02 -.623E+01 -.450E+02 -.113E+02 0.210E+02 -.101E+01 0.273E-02 -.441E-03 -.338E-02
0.228E+03 0.772E+02 0.974E+01 -.223E+03 -.748E+02 -.248E+02 -.523E+01 -.242E+01 0.150E+02 -.843E-03 -.412E-03 -.426E-03
-.798E+02 0.198E+03 0.831E+02 0.724E+02 -.200E+03 -.707E+02 0.740E+01 0.210E+01 -.124E+02 -.206E-02 -.791E-03 0.398E-03
-.142E+03 -.163E+03 -.151E+02 0.144E+03 0.165E+03 0.155E+02 -.145E+01 -.215E+01 -.388E+00 0.255E-02 0.313E-02 -.104E-02
0.366E+02 -.650E+02 0.206E+03 -.376E+02 0.656E+02 -.208E+03 0.959E+00 -.631E+00 0.241E+01 0.846E-03 0.214E-03 -.553E-02
-.470E+02 -.927E+02 -.166E+03 0.472E+02 0.926E+02 0.165E+03 -.190E+00 0.122E+00 0.384E+00 -.131E-02 0.618E-03 0.645E-03
-.202E+03 -.985E+02 -.771E+02 0.203E+03 0.988E+02 0.770E+02 -.224E+00 -.256E+00 0.174E+00 -.176E-02 0.126E-02 0.390E-04
-.446E+02 0.822E+02 -.232E+03 0.448E+02 -.822E+02 0.232E+03 -.111E+00 -.299E-01 -.192E+00 0.175E-03 0.150E-02 0.131E-02
0.135E+03 0.238E+03 -.756E+02 -.135E+03 -.241E+03 0.765E+02 0.505E+00 0.298E+01 -.897E+00 0.874E-03 0.467E-02 -.158E-02
0.254E+03 -.914E+02 -.799E+02 -.256E+03 0.930E+02 0.809E+02 0.237E+01 -.167E+01 -.105E+01 0.234E-02 -.322E-02 -.291E-03
-.244E+03 0.127E+03 0.450E+02 0.247E+03 -.128E+03 -.456E+02 -.310E+01 0.545E+00 0.597E+00 -.354E-03 -.907E-03 -.162E-02
0.504E+02 0.158E+03 0.232E+03 -.515E+02 -.159E+03 -.235E+03 0.107E+01 0.115E+01 0.289E+01 -.131E-02 0.125E-02 0.406E-04
-.367E+02 -.287E+02 -.575E+02 0.379E+02 0.283E+02 0.628E+02 -.112E+01 0.342E+00 -.538E+01 0.184E-03 0.292E-03 0.752E-04
-.772E+02 -.173E+02 0.316E+02 0.819E+02 0.168E+02 -.343E+02 -.477E+01 0.498E+00 0.263E+01 0.338E-04 0.310E-03 -.146E-03
0.151E+01 -.810E+02 0.940E+01 -.330E+01 0.859E+02 -.103E+02 0.178E+01 -.482E+01 0.934E+00 0.334E-03 0.207E-03 -.301E-03
0.259E+02 -.696E+02 0.406E+02 -.275E+02 0.744E+02 -.415E+02 0.161E+01 -.489E+01 0.908E+00 0.109E-03 0.107E-03 -.648E-03
0.517E+02 0.188E+02 0.482E+02 -.560E+02 -.222E+02 -.489E+02 0.435E+01 0.336E+01 0.669E+00 -.312E-03 -.162E-03 -.514E-03
-.406E+02 0.416E+01 0.738E+02 0.442E+02 -.540E+01 -.777E+02 -.364E+01 0.127E+01 0.386E+01 -.274E-03 0.799E-04 -.254E-03
0.990E+02 -.217E+02 0.842E+02 -.105E+03 0.205E+02 -.892E+02 0.623E+01 0.124E+01 0.498E+01 -.710E-03 -.283E-03 -.416E-03
0.402E+02 -.232E+02 -.329E+02 -.455E+02 0.219E+02 0.376E+02 0.538E+01 0.124E+01 -.472E+01 -.131E-02 -.481E-03 0.102E-02
-.815E+02 0.298E+02 -.123E+01 0.848E+02 -.338E+02 -.346E+00 -.334E+01 0.403E+01 0.158E+01 0.102E-03 -.311E-03 -.172E-03
-.404E+02 -.600E+02 0.193E+02 0.405E+02 0.637E+02 -.233E+02 -.801E-01 -.378E+01 0.404E+01 -.255E-03 0.509E-04 0.224E-04
-.562E+02 -.419E+02 -.639E+02 0.585E+02 0.442E+02 0.682E+02 -.231E+01 -.223E+01 -.432E+01 -.965E-04 0.212E-03 0.336E-03
-.341E+02 -.958E+01 -.855E+02 0.366E+02 0.114E+02 0.900E+02 -.246E+01 -.178E+01 -.446E+01 -.217E-03 0.166E-05 -.192E-03
-.453E+02 0.704E+02 -.290E+02 0.480E+02 -.749E+02 0.274E+02 -.270E+01 0.449E+01 0.156E+01 0.116E-04 0.208E-03 0.163E-03
0.471E+02 0.296E+02 -.666E+02 -.521E+02 -.312E+02 0.681E+02 0.503E+01 0.159E+01 -.149E+01 0.670E-05 0.291E-03 0.484E-04
0.294E+02 -.766E+02 -.603E+02 -.324E+02 0.808E+02 0.620E+02 0.299E+01 -.426E+01 -.170E+01 -.142E-03 -.754E-04 0.274E-04
-.155E+02 0.851E+02 0.178E+01 0.198E+02 -.883E+02 -.350E+01 -.429E+01 0.316E+01 0.172E+01 -.218E-03 0.649E-03 -.688E-04
0.290E+02 0.445E+02 -.789E+02 -.294E+02 -.451E+02 0.842E+02 0.475E+00 0.627E+00 -.521E+01 -.403E-05 0.451E-03 -.283E-03
0.747E+02 0.583E+02 0.184E+02 -.792E+02 -.604E+02 -.206E+02 0.444E+01 0.207E+01 0.221E+01 0.211E-03 0.534E-03 -.672E-05
0.918E+02 0.494E+01 0.188E+02 -.965E+02 -.631E+01 -.211E+02 0.468E+01 0.136E+01 0.227E+01 0.391E-03 -.125E-03 0.157E-03
0.447E+02 -.767E+02 -.114E+01 -.437E+02 0.821E+02 -.238E+00 -.960E+00 -.533E+01 0.137E+01 0.203E-03 -.986E-05 -.317E-04
0.489E+02 -.107E+02 -.799E+02 -.497E+02 0.106E+02 0.851E+02 0.752E+00 0.171E+00 -.522E+01 0.140E-03 -.135E-03 -.276E-03
-.733E+02 0.115E+02 -.403E+02 0.756E+02 -.955E+01 0.449E+02 -.231E+01 -.198E+01 -.462E+01 0.541E-04 0.102E-03 0.101E-03
-.479E+02 0.842E+02 0.638E+01 0.490E+02 -.894E+02 -.649E+01 -.112E+01 0.526E+01 0.889E-01 -.336E-04 -.937E-04 -.203E-03
-.698E+02 -.484E+01 0.612E+02 0.724E+02 0.711E+01 -.653E+02 -.258E+01 -.225E+01 0.413E+01 -.977E-04 -.112E-03 -.241E-03
-.201E+02 0.133E+01 0.910E+02 0.223E+02 0.732E+00 -.954E+02 -.218E+01 -.205E+01 0.442E+01 -.954E-04 0.175E-03 -.546E-04
0.709E+02 0.214E+02 0.514E+02 -.764E+02 -.203E+02 -.515E+02 0.547E+01 -.106E+01 0.152E+00 0.149E-03 0.262E-03 0.792E-04
-.144E+00 0.893E+02 0.358E+02 0.678E+00 -.947E+02 -.362E+02 -.533E+00 0.533E+01 0.303E+00 -.268E-04 0.371E-04 -.159E-04
0.143E+03 -.349E+03 0.135E+03 -.120E+03 0.373E+03 -.121E+03 -.235E+02 -.247E+02 -.140E+02 0.382E-02 -.155E-02 0.376E-02
-----------------------------------------------------------------------------------------------
0.258E+02 0.210E+01 0.118E+02 -.242E-12 0.114E-12 -.995E-13 -.258E+02 -.212E+01 -.118E+02 -.183E-02 0.633E-02 -.102E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.62389 7.75926 8.00162 -0.007031 -0.005316 0.009022
9.42765 10.78166 5.63355 -0.002800 0.000041 0.007066
5.73111 7.00214 8.25787 0.003004 -0.004533 -0.000446
8.50805 6.25966 6.92854 0.006550 0.002319 -0.005879
10.34067 11.83583 6.03265 0.002363 0.014338 0.007376
8.86783 10.97124 4.30714 0.009792 -0.014009 -0.031064
8.79783 8.44592 9.72475 -0.004105 0.002943 0.003907
10.20072 8.94364 9.37750 -0.001610 0.000063 0.001232
8.80762 7.36489 10.80688 -0.001962 0.002043 0.012886
5.55067 5.61903 8.66022 -0.009506 -0.005728 0.003511
4.66246 7.87164 8.72014 0.001053 -0.015249 0.014490
9.94366 6.04275 6.96154 -0.008998 0.001086 -0.000765
7.89877 5.75331 5.71156 -0.027681 0.012224 -0.001010
10.55484 11.75971 7.10953 0.018867 -0.007077 -0.016903
11.30018 11.73779 5.49590 -0.009639 0.018048 -0.015184
9.95520 12.86210 5.83147 -0.004124 -0.007253 0.025202
8.52612 12.01498 4.11872 -0.013721 -0.018184 -0.007843
8.00332 10.30311 4.17864 0.042056 -0.017575 -0.025218
9.60773 10.72124 3.52687 0.009639 0.029264 0.009576
6.35542 9.29696 6.44046 0.022791 0.012746 -0.003940
8.66365 10.65156 6.30388 0.010090 -0.006243 -0.007387
10.85952 8.12155 9.06050 0.005200 0.018510 0.001197
10.20343 9.69618 8.57611 -0.016280 0.005491 0.000019
10.66570 9.39837 10.27008 -0.002424 0.017969 0.001106
9.31221 7.73792 11.71543 -0.002550 -0.000020 0.007762
9.35328 6.46626 10.47902 0.005364 -0.005368 0.011878
7.79244 7.05246 11.09490 0.006491 -0.004415 0.014069
8.19011 9.30094 10.06615 -0.001997 -0.010710 -0.000392
6.40015 5.00638 8.32364 -0.001856 -0.006350 -0.002828
5.45165 5.49487 9.76131 -0.003337 -0.006253 -0.002933
4.63158 5.19888 8.20574 -0.003444 0.001653 0.002475
3.69885 7.58470 8.25396 0.003700 -0.010085 0.004845
4.86405 8.91798 8.44617 0.004117 -0.003371 -0.001675
4.51059 7.83054 9.82128 0.007055 -0.004176 0.000855
10.38390 6.44548 7.88437 -0.003201 -0.016635 0.000572
10.16946 4.95775 6.93908 -0.009368 0.000342 -0.021057
10.47396 6.50767 6.10416 -0.003776 0.009653 0.004585
8.35726 6.18070 4.79491 -0.022439 0.013637 0.001220
6.82066 5.97373 5.69111 0.001014 -0.005040 0.014007
8.01559 4.65251 5.65125 0.000956 0.005986 -0.008720
7.10728 9.47027 7.03603 0.001745 0.005232 -0.005613
-----------------------------------------------------------------------------------
total drift: 0.008351 -0.011167 -0.003680
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -214.8727697844 eV
energy without entropy= -214.8986098707 energy(sigma->0) = -214.88138315
d Force = 0.3422020E-02[ 0.330E-02, 0.355E-02] d Energy = 0.3440627E-02-0.186E-04
d Force = 0.2165749E+01[ 0.219E+01, 0.214E+01] d Ewald = 0.2165746E+01 0.213E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.722E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 19.0467
eigenvalue spectrum of G is 73.4265 73.4265 47.9941 47.9941 13.3172 13.3172 3.3575 3.3575 1.7577 1.7577
1.2635 1.2635 1.1648 1.1648 1.1383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.2119629E-02 (-0.6724820E+00)
number of electron 97.9999965 magnetization
augmentation part 10.2478984 magnetization
free energy = -0.214874886382E+03 energy without entropy= -0.214900791907E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 2) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.6773963E-02 (-0.9537745E-02)
number of electron 97.9999965 magnetization
augmentation part 10.2485628 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3117
1.3117
free energy = -0.214881660346E+03 energy without entropy= -0.214907318907E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 3) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.9514870E-03 (-0.2643460E-02)
number of electron 97.9999965 magnetization
augmentation part 10.2468435 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0198
1.6479 0.3917
free energy = -0.214882611833E+03 energy without entropy= -0.214910338767E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 4) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1816526E-02 (-0.3514658E-02)
number of electron 97.9999965 magnetization
augmentation part 10.2477257 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2078
2.3863 0.9821 0.2550
free energy = -0.214880795307E+03 energy without entropy= -0.214906726287E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 5) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1596719E-03 (-0.1477061E-03)
number of electron 97.9999965 magnetization
augmentation part 10.2475491 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2163
2.3852 1.1118 1.1118 0.2562
free energy = -0.214880954978E+03 energy without entropy= -0.214906880550E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 6) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.5134013E-04 (-0.2524539E-04)
number of electron 97.9999965 magnetization
augmentation part 10.2477351 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1827
2.3841 1.4860 0.2564 1.0898 0.6971
free energy = -0.214881006319E+03 energy without entropy= -0.214906862518E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 7) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.7098869E-05 (-0.3902771E-05)
number of electron 97.9999965 magnetization
augmentation part 10.2477351 magnetization
free energy = -0.214881013417E+03 energy without entropy= -0.214906845161E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.5461 2 -72.0027 3 -72.2691 4 -72.3858 5 -58.1238
6 -58.0733 7 -58.6041 8 -58.1124 9 -58.1967 10 -58.3511
11 -58.3942 12 -58.4699 13 -58.4020 14 -41.0865 15 -40.8696
16 -40.7097 17 -40.6827 18 -41.0013 19 -40.8281 20 -43.6132
21 -41.8730 22 -41.3984 23 -41.3386 24 -41.3305 25 -41.3947
26 -41.4411 27 -41.4763 28 -41.5635 29 -41.1999 30 -40.9512
31 -41.0121 32 -41.0437 33 -41.2727 34 -40.9770 35 -41.4652
36 -41.0992 37 -40.9734 38 -40.9642 39 -41.2825 40 -41.0482
41 -79.2483
E-fermi : -3.9666 XC(G=0): -1.3424 alpha+bet : -0.6947
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3809 2.00000
2 -25.1680 2.00000
3 -25.0527 2.00000
4 -24.9726 2.00000
5 -24.9486 2.00000
6 -22.8788 2.00000
7 -21.4774 2.00000
8 -21.4254 2.00000
9 -21.1825 2.00000
10 -19.1242 2.00000
11 -16.7875 2.00000
12 -16.7013 2.00000
13 -16.6285 2.00000
14 -16.4588 2.00000
15 -14.5944 2.00000
16 -14.4839 2.00000
17 -14.1210 2.00000
18 -13.8783 2.00000
19 -12.0566 2.00000
20 -11.1945 2.00000
21 -10.9111 2.00000
22 -10.7514 2.00000
23 -10.5312 2.00000
24 -10.3686 2.00000
25 -10.2423 2.00000
26 -10.1955 2.00000
27 -10.1189 2.00000
28 -10.0602 2.00000
29 -9.9168 2.00000
30 -9.8786 2.00000
31 -9.5771 2.00000
32 -9.0556 2.00000
33 -8.7618 2.00000
34 -8.6964 2.00000
35 -8.6820 2.00000
36 -8.5121 2.00000
37 -8.3225 2.00000
38 -8.1906 2.00000
39 -8.1122 2.00000
40 -7.9933 2.00000
41 -7.9343 2.00000
42 -7.8596 2.00000
43 -7.2158 2.00000
44 -6.8405 2.00000
45 -6.4187 2.00000
46 -6.0426 2.00000
47 -4.4053 2.00815
48 -4.1378 2.00598
49 -4.1289 1.98586
50 -1.0257 -0.00000
51 -0.3270 -0.00000
52 -0.1468 -0.00000
53 0.0933 -0.00000
54 0.2060 -0.00000
55 0.3189 -0.00000
56 0.4094 -0.00000
57 0.6099 -0.00000
58 0.6816 -0.00000
59 0.7557 -0.00000
60 0.7942 -0.00000
61 0.8368 -0.00000
62 0.8885 -0.00000
63 1.0414 -0.00000
64 1.0941 -0.00000
65 1.0991 -0.00000
66 1.1527 -0.00000
67 1.2283 -0.00000
68 1.2888 -0.00000
69 1.3325 -0.00000
70 1.4130 0.00000
71 1.4725 0.00000
72 1.5615 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-24.683 0.011 -0.001 0.028 0.016 7.379 -0.005 0.001
0.011 -24.706 0.016 0.001 -0.021 -0.005 7.390 -0.007
-0.001 0.016 -24.711 0.008 -0.009 0.001 -0.007 7.392
0.028 0.001 0.008 -24.684 0.012 -0.013 -0.000 -0.004
0.016 -0.021 -0.009 0.012 -24.681 -0.007 0.010 0.004
7.379 -0.005 0.001 -0.013 -0.007 2.499 0.003 -0.001
-0.005 7.390 -0.007 -0.000 0.010 0.003 2.495 0.003
0.001 -0.007 7.392 -0.004 0.004 -0.001 0.003 2.496
-0.013 -0.000 -0.004 7.380 -0.005 0.006 0.001 0.002
-0.007 0.010 0.004 -0.005 7.378 0.001 -0.005 -0.003
0.001 0.003 -0.000 0.001 0.001 0.001 -0.002 0.003
-0.001 -0.007 0.001 -0.003 -0.003 -0.001 0.005 -0.005
-0.001 -0.006 -0.001 0.000 -0.002 0.000 0.004 0.000
0.000 0.002 -0.006 -0.001 0.000 -0.002 -0.003 0.001
0.001 0.000 0.001 -0.005 -0.001 -0.000 -0.002 -0.002
-0.002 -0.010 -0.001 0.001 -0.003 0.000 0.006 0.000
0.001 0.003 -0.009 -0.001 0.001 -0.004 -0.004 0.001
0.001 0.001 0.002 -0.008 -0.002 0.000 -0.004 -0.004
total augmentation occupancy for first ion, spin component: 1
2.004 -0.000 -0.000 0.000 0.000 0.018 -0.001 -0.001 0.003 0.008 0.001 -0.000 0.016 0.104 -0.086 -0.008
-0.000 2.004 0.000 -0.000 -0.000 -0.001 0.019 0.003 -0.002 0.000 0.005 0.005 -0.070 0.016 0.104 0.044
-0.000 0.000 2.003 0.001 -0.001 -0.001 0.003 0.013 0.004 -0.002 0.001 -0.003 0.039 0.088 0.078 -0.022
0.000 -0.000 0.001 2.004 0.000 0.003 -0.002 0.004 0.017 -0.000 0.001 0.002 0.105 0.097 0.087 -0.062
0.000 -0.000 -0.001 0.000 2.003 0.008 0.000 -0.002 -0.000 0.016 0.005 0.001 -0.038 0.078 -0.050 0.025
0.018 -0.001 -0.001 0.003 0.008 0.102 -0.009 0.003 0.016 0.067 0.004 -0.003 -0.021 0.297 -0.235 0.009
-0.001 0.019 0.003 -0.002 0.000 -0.009 0.102 0.011 -0.009 0.016 0.043 0.000 -0.365 0.065 0.292 0.123
-0.001 0.003 0.013 0.004 -0.002 0.003 0.011 0.056 0.016 0.005 -0.007 -0.008 0.099 0.092 0.266 -0.025
0.003 -0.002 0.004 0.017 -0.000 0.016 -0.009 0.016 0.095 -0.001 0.023 -0.001 0.287 0.193 0.098 -0.084
0.008 0.000 -0.002 -0.000 0.016 0.067 0.016 0.005 -0.001 0.102 0.021 -0.005 -0.145 0.235 -0.207 0.054
0.001 0.005 0.001 0.001 0.005 0.004 0.043 -0.007 0.023 0.021 1.716 0.094 -0.069 0.086 0.006 0.034
-0.000 0.005 -0.003 0.002 0.001 -0.003 0.000 -0.008 -0.001 -0.005 0.094 0.012 -0.010 -0.039 -0.034 0.002
0.016 -0.070 0.039 0.105 -0.038 -0.021 -0.365 0.099 0.287 -0.145 -0.069 -0.010 3.953 0.320 -0.077 -1.302
0.104 0.016 0.088 0.097 0.078 0.297 0.065 0.092 0.193 0.235 0.086 -0.039 0.320 3.398 0.139 -0.088
-0.086 0.104 0.078 0.087 -0.050 -0.235 0.292 0.266 0.098 -0.207 0.006 -0.034 -0.077 0.139 3.926 0.057
-0.008 0.044 -0.022 -0.062 0.025 0.009 0.123 -0.025 -0.084 0.054 0.034 0.002 -1.302 -0.088 0.057 0.451
-0.062 -0.012 -0.052 -0.057 -0.048 -0.088 -0.023 -0.030 -0.054 -0.077 0.003 0.013 -0.088 -0.980 -0.033 0.024
0.052 -0.062 -0.047 -0.051 0.031 0.078 -0.086 -0.077 -0.021 0.069 0.028 0.012 0.057 -0.033 -1.213 -0.026
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.14920 12.14920 12.14920
Ewald 2409.52108 2360.03876 1810.16327 766.77222 -334.80116 -149.98525
Hartree 3644.61731 3752.69147 3238.99350 684.47723 -346.51829 -205.23754
E(xc) -383.55058 -384.15648 -384.28174 0.19059 0.11076 0.18725
Local -7098.52338 -7182.04916 -6114.47144 -1448.25744 686.85882 365.43956
n-local -109.01010 -112.37507 -114.03353 0.73529 2.44872 2.39744
augment 191.23254 193.01488 191.97112 -0.41281 -0.65272 -1.22754
Kinetic 1328.85763 1355.86366 1354.96095 -3.11608 -7.48118 -11.56359
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.7063151 -4.8227441 -4.5486638 0.3890045 -0.0350575 0.0103282
in kB -2.2341782 -2.2894492 -2.1593381 0.1846679 -0.0166425 0.0049030
external PRESSURE = -2.2276552 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.113E+01 -.358E+02 -.951E+02 0.289E+01 0.355E+02 0.992E+02 -.175E+01 0.290E+00 -.404E+01 -.819E-02 -.895E-03 -.298E-03
-.759E+02 -.137E+02 0.455E+02 0.873E+02 -.725E+01 -.445E+02 -.114E+02 0.210E+02 -.102E+01 0.703E-02 -.713E-03 -.695E-02
0.229E+03 0.768E+02 0.106E+02 -.224E+03 -.743E+02 -.258E+02 -.515E+01 -.243E+01 0.151E+02 -.133E-02 -.797E-03 0.910E-03
-.796E+02 0.199E+03 0.818E+02 0.722E+02 -.201E+03 -.692E+02 0.742E+01 0.235E+01 -.126E+02 -.335E-02 -.828E-03 0.147E-02
-.141E+03 -.163E+03 -.156E+02 0.143E+03 0.166E+03 0.160E+02 -.143E+01 -.216E+01 -.413E+00 0.417E-02 0.549E-02 -.249E-02
0.364E+02 -.644E+02 0.205E+03 -.373E+02 0.650E+02 -.208E+03 0.964E+00 -.621E+00 0.241E+01 0.338E-02 0.193E-03 -.925E-02
-.465E+02 -.921E+02 -.166E+03 0.467E+02 0.920E+02 0.165E+03 -.182E+00 0.136E+00 0.379E+00 -.283E-02 0.427E-03 0.146E-02
-.202E+03 -.991E+02 -.768E+02 0.202E+03 0.994E+02 0.767E+02 -.224E+00 -.249E+00 0.171E+00 -.245E-02 0.146E-02 -.110E-03
-.451E+02 0.820E+02 -.232E+03 0.452E+02 -.820E+02 0.232E+03 -.109E+00 -.280E-01 -.187E+00 -.180E-03 0.178E-02 0.288E-02
0.134E+03 0.239E+03 -.756E+02 -.135E+03 -.242E+03 0.765E+02 0.494E+00 0.299E+01 -.894E+00 0.561E-03 0.658E-02 -.174E-02
0.254E+03 -.912E+02 -.801E+02 -.256E+03 0.928E+02 0.812E+02 0.238E+01 -.164E+01 -.107E+01 0.250E-02 -.582E-02 0.415E-03
-.244E+03 0.127E+03 0.456E+02 0.247E+03 -.128E+03 -.462E+02 -.310E+01 0.527E+00 0.606E+00 0.279E-02 -.121E-02 -.227E-02
0.509E+02 0.157E+03 0.232E+03 -.519E+02 -.158E+03 -.235E+03 0.109E+01 0.112E+01 0.289E+01 -.449E-02 0.127E-02 -.347E-02
-.376E+02 -.279E+02 -.572E+02 0.388E+02 0.275E+02 0.626E+02 -.120E+01 0.403E+00 -.536E+01 0.258E-03 0.641E-03 0.137E-04
-.767E+02 -.181E+02 0.323E+02 0.814E+02 0.177E+02 -.350E+02 -.473E+01 0.421E+00 0.270E+01 -.758E-04 0.574E-03 -.234E-03
0.234E+01 -.810E+02 0.838E+01 -.419E+01 0.858E+02 -.920E+01 0.184E+01 -.481E+01 0.847E+00 0.770E-03 0.229E-03 -.574E-03
0.270E+02 -.692E+02 0.402E+02 -.288E+02 0.740E+02 -.411E+02 0.171E+01 -.485E+01 0.879E+00 0.359E-03 0.330E-03 -.115E-02
0.505E+02 0.201E+02 0.486E+02 -.548E+02 -.236E+02 -.494E+02 0.426E+01 0.346E+01 0.723E+00 -.624E-03 -.349E-03 -.863E-03
-.412E+02 0.302E+01 0.736E+02 0.449E+02 -.415E+01 -.774E+02 -.370E+01 0.115E+01 0.385E+01 -.400E-03 0.992E-04 -.378E-03
0.990E+02 -.226E+02 0.840E+02 -.105E+03 0.214E+02 -.890E+02 0.625E+01 0.117E+01 0.498E+01 -.105E-02 -.405E-03 -.520E-03
0.402E+02 -.226E+02 -.327E+02 -.456E+02 0.213E+02 0.374E+02 0.539E+01 0.126E+01 -.471E+01 -.204E-02 -.857E-03 0.162E-02
-.816E+02 0.297E+02 -.120E+01 0.849E+02 -.337E+02 -.374E+00 -.336E+01 0.402E+01 0.157E+01 0.326E-03 -.806E-03 -.360E-03
-.400E+02 -.600E+02 0.194E+02 0.401E+02 0.638E+02 -.235E+02 -.456E-01 -.377E+01 0.405E+01 -.333E-03 0.747E-04 -.151E-04
-.561E+02 -.424E+02 -.637E+02 0.584E+02 0.447E+02 0.680E+02 -.231E+01 -.226E+01 -.431E+01 0.348E-04 0.368E-03 0.783E-03
-.345E+02 -.993E+01 -.852E+02 0.369E+02 0.117E+02 0.897E+02 -.248E+01 -.181E+01 -.444E+01 -.558E-03 -.206E-03 -.467E-03
-.454E+02 0.702E+02 -.289E+02 0.482E+02 -.747E+02 0.274E+02 -.271E+01 0.448E+01 0.155E+01 -.132E-03 0.454E-03 0.365E-03
0.469E+02 0.296E+02 -.667E+02 -.519E+02 -.312E+02 0.682E+02 0.502E+01 0.160E+01 -.153E+01 0.156E-03 0.475E-03 0.528E-04
0.297E+02 -.764E+02 -.604E+02 -.328E+02 0.807E+02 0.621E+02 0.301E+01 -.425E+01 -.170E+01 -.387E-03 -.676E-04 0.149E-03
-.156E+02 0.851E+02 0.176E+01 0.199E+02 -.883E+02 -.349E+01 -.430E+01 0.314E+01 0.172E+01 -.755E-03 0.912E-03 0.133E-03
0.288E+02 0.445E+02 -.790E+02 -.293E+02 -.452E+02 0.842E+02 0.467E+00 0.627E+00 -.521E+01 -.177E-03 0.599E-03 -.619E-03
0.746E+02 0.585E+02 0.184E+02 -.791E+02 -.606E+02 -.206E+02 0.444E+01 0.208E+01 0.222E+01 0.394E-03 0.800E-03 0.254E-03
0.918E+02 0.499E+01 0.187E+02 -.965E+02 -.636E+01 -.210E+02 0.468E+01 0.136E+01 0.226E+01 0.576E-03 -.174E-03 0.470E-03
0.447E+02 -.767E+02 -.115E+01 -.437E+02 0.820E+02 -.214E+00 -.948E+00 -.532E+01 0.136E+01 0.936E-04 0.588E-04 0.531E-04
0.488E+02 -.105E+02 -.799E+02 -.495E+02 0.104E+02 0.852E+02 0.739E+00 0.184E+00 -.522E+01 0.809E-05 -.235E-03 -.514E-03
-.734E+02 0.118E+02 -.403E+02 0.757E+02 -.984E+01 0.450E+02 -.234E+01 -.194E+01 -.463E+01 0.388E-03 0.330E-03 0.387E-03
-.480E+02 0.840E+02 0.710E+01 0.491E+02 -.893E+02 -.726E+01 -.113E+01 0.525E+01 0.143E+00 0.273E-03 -.425E-03 -.269E-03
-.696E+02 -.526E+01 0.612E+02 0.721E+02 0.756E+01 -.653E+02 -.255E+01 -.229E+01 0.412E+01 0.142E-03 -.143E-03 -.445E-03
-.198E+02 0.731E+00 0.910E+02 0.220E+02 0.137E+01 -.954E+02 -.217E+01 -.209E+01 0.440E+01 -.274E-03 0.183E-03 -.429E-03
0.711E+02 0.214E+02 0.513E+02 -.766E+02 -.204E+02 -.514E+02 0.548E+01 -.104E+01 0.129E+00 0.720E-04 0.349E-03 -.183E-03
-.299E+00 0.891E+02 0.365E+02 0.850E+00 -.944E+02 -.368E+02 -.553E+00 0.532E+01 0.352E+00 -.201E-03 -.242E-03 -.320E-03
0.141E+03 -.349E+03 0.135E+03 -.118E+03 0.373E+03 -.121E+03 -.238E+02 -.244E+02 -.140E+02 0.541E-02 -.311E-02 0.530E-02
-----------------------------------------------------------------------------------------------
0.260E+02 0.167E+01 0.119E+02 -.711E-13 0.114E-12 -.242E-12 -.260E+02 -.170E+01 -.118E+02 -.131E-03 0.640E-02 -.172E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.61964 7.75527 8.00648 0.002159 -0.007662 0.021916
9.43914 10.78244 5.62734 0.013765 0.006444 -0.005603
5.72735 6.99789 8.25898 -0.001177 -0.008439 0.000899
8.50209 6.25449 6.93259 0.005134 -0.000280 -0.010362
10.34589 11.84177 6.02813 0.005004 0.009633 0.002451
8.88229 10.97094 4.29935 0.000955 -0.002167 -0.020500
8.79109 8.44309 9.73022 0.002291 -0.000635 0.002500
10.19030 8.94714 9.37743 0.000119 0.012905 0.002910
8.80989 7.36560 10.81578 -0.001331 -0.003950 0.004857
5.55132 5.61396 8.66136 -0.008353 -0.000305 0.000058
4.65860 7.86485 8.72567 0.007612 -0.007753 0.002796
9.93840 6.04045 6.95714 -0.006777 -0.002828 -0.011732
7.89117 5.75721 5.71236 -0.008475 0.003713 -0.005389
10.57627 11.75393 7.10082 0.014735 -0.005299 -0.018258
11.29868 11.75906 5.47638 -0.019416 0.020599 -0.006665
9.94794 12.86691 5.84534 -0.002274 -0.012204 0.021157
8.51861 12.00882 4.11667 -0.010127 -0.030936 -0.007058
8.03424 10.28397 4.16007 0.041761 -0.009458 -0.025838
9.63319 10.74423 3.52257 0.007567 0.025840 0.009545
6.36137 9.30515 6.44445 0.020766 0.006739 -0.005984
8.67435 10.64911 6.29606 0.003726 -0.009434 -0.001454
10.85236 8.12733 9.06169 0.007692 0.016165 -0.001034
10.18621 9.69676 8.57310 -0.013680 0.002247 0.002902
10.65513 9.40836 10.26694 -0.002316 0.013819 -0.003597
9.31834 7.74458 11.71966 -0.002345 -0.001805 0.010571
9.35670 6.46698 10.48916 0.002954 0.001795 0.010632
7.79740 7.05131 11.11109 0.005585 -0.003950 0.010719
8.17984 9.29533 10.07154 -0.002639 -0.001468 0.001353
6.40274 5.00438 8.32443 -0.000860 -0.008928 -0.006065
5.45392 5.48984 9.76238 -0.006956 -0.007787 0.001750
4.63355 5.19117 8.20723 -0.008680 -0.001186 0.002105
3.69487 7.57754 8.26040 -0.002165 -0.009859 0.006372
4.85821 8.91213 8.45302 0.002299 -0.007359 0.000198
4.50962 7.82120 9.82685 0.003861 -0.002590 0.005602
10.38308 6.43591 7.88096 -0.004834 -0.014365 0.003483
10.16557 4.95585 6.92365 -0.010087 0.007160 -0.017922
10.46309 6.51329 6.10039 -0.002399 0.008132 0.010690
8.34660 6.19419 4.79850 -0.026600 0.012134 0.002593
6.81268 5.97393 5.69651 -0.011665 -0.002396 0.013286
8.01230 4.65721 5.64200 -0.002066 0.014514 -0.007409
7.11506 9.46998 7.03991 0.007238 0.001204 0.003524
-----------------------------------------------------------------------------------
total drift: 0.008152 -0.019767 0.012136
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -214.8810134174 eV
energy without entropy= -214.9068451614 energy(sigma->0) = -214.88962400
d Force = 0.8220085E-02[ 0.774E-02, 0.870E-02] d Energy = 0.8243633E-02-0.235E-04
d Force = 0.7039318E+01[ 0.722E+01, 0.686E+01] d Ewald = 0.7039357E+01-0.395E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.651E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 19.7938
eigenvalue spectrum of G is 75.9225 75.9225 50.5562 50.5562 12.6929 12.6929 3.4697 3.4697 2.5943 2.5943
1.3985 1.3985 1.1754 1.2315 1.2315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1961774E-02 (-0.4785030E-01)
number of electron 97.9999969 magnetization
augmentation part 10.2482348 magnetization
free energy = -0.214882968092E+03 energy without entropy= -0.214908763538E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 2) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.4514838E-03 (-0.6771294E-03)
number of electron 97.9999969 magnetization
augmentation part 10.2481990 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4606
1.4606
free energy = -0.214883419576E+03 energy without entropy= -0.214909244717E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 3) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.9335751E-04 (-0.7618819E-04)
number of electron 97.9999969 magnetization
augmentation part 10.2481658 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1126
1.7963 0.4289
free energy = -0.214883512934E+03 energy without entropy= -0.214909290859E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 4) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.9003021E-04 (-0.1578658E-03)
number of electron 97.9999969 magnetization
augmentation part 10.2477934 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2071
2.4206 0.9538 0.2468
free energy = -0.214883422904E+03 energy without entropy= -0.214909387461E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 5) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1797841E-05 (-0.3715902E-04)
number of electron 97.9999969 magnetization
augmentation part 10.2479438 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2090
2.4380 1.0741 1.0741 0.2497
free energy = -0.214883421106E+03 energy without entropy= -0.214909255654E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 6) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.9883062E-05 (-0.1756912E-05)
number of electron 97.9999969 magnetization
augmentation part 10.2479438 magnetization
free energy = -0.214883430989E+03 energy without entropy= -0.214909248383E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.5449 2 -72.0022 3 -72.2704 4 -72.3817 5 -58.1232
6 -58.0738 7 -58.6025 8 -58.1111 9 -58.1959 10 -58.3499
11 -58.3938 12 -58.4681 13 -58.3994 14 -41.0866 15 -40.8780
16 -40.7151 17 -40.6878 18 -41.0084 19 -40.8367 20 -43.6129
21 -41.8703 22 -41.3970 23 -41.3388 24 -41.3312 25 -41.3928
26 -41.4411 27 -41.4786 28 -41.5631 29 -41.1990 30 -40.9499
31 -41.0100 32 -41.0416 33 -41.2740 34 -40.9752 35 -41.4610
36 -41.0995 37 -40.9745 38 -40.9655 39 -41.2790 40 -41.0492
41 -79.2467
E-fermi : -3.9650 XC(G=0): -1.3403 alpha+bet : -0.6947
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3790 2.00000
2 -25.1668 2.00000
3 -25.0516 2.00000
4 -24.9714 2.00000
5 -24.9475 2.00000
6 -22.8779 2.00000
7 -21.4791 2.00000
8 -21.4261 2.00000
9 -21.1828 2.00000
10 -19.1239 2.00000
11 -16.7858 2.00000
12 -16.7009 2.00000
13 -16.6286 2.00000
14 -16.4651 2.00000
15 -14.5932 2.00000
16 -14.4880 2.00000
17 -14.1198 2.00000
18 -13.8780 2.00000
19 -12.0556 2.00000
20 -11.1973 2.00000
21 -10.9103 2.00000
22 -10.7523 2.00000
23 -10.5312 2.00000
24 -10.3678 2.00000
25 -10.2426 2.00000
26 -10.1951 2.00000
27 -10.1179 2.00000
28 -10.0592 2.00000
29 -9.9189 2.00000
30 -9.8833 2.00000
31 -9.5765 2.00000
32 -9.0543 2.00000
33 -8.7606 2.00000
34 -8.6956 2.00000
35 -8.6809 2.00000
36 -8.5154 2.00000
37 -8.3201 2.00000
38 -8.1906 2.00000
39 -8.1130 2.00000
40 -7.9948 2.00000
41 -7.9362 2.00000
42 -7.8666 2.00000
43 -7.2135 2.00000
44 -6.8382 2.00000
45 -6.4176 2.00000
46 -6.0422 2.00000
47 -4.4041 2.00807
48 -4.1365 2.00681
49 -4.1269 1.98511
50 -1.0243 -0.00000
51 -0.3268 -0.00000
52 -0.1481 -0.00000
53 0.0930 -0.00000
54 0.2064 -0.00000
55 0.3183 -0.00000
56 0.4077 -0.00000
57 0.6089 -0.00000
58 0.6827 -0.00000
59 0.7560 -0.00000
60 0.7959 -0.00000
61 0.8406 -0.00000
62 0.8902 -0.00000
63 1.0420 -0.00000
64 1.0958 -0.00000
65 1.0979 -0.00000
66 1.1524 -0.00000
67 1.2298 -0.00000
68 1.2953 -0.00000
69 1.3358 -0.00000
70 1.4152 0.00000
71 1.4728 0.00000
72 1.5612 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-24.682 0.011 -0.002 0.028 0.016 7.378 -0.005 0.001
0.011 -24.706 0.016 0.001 -0.021 -0.005 7.390 -0.008
-0.002 0.016 -24.710 0.008 -0.009 0.001 -0.008 7.391
0.028 0.001 0.008 -24.683 0.012 -0.013 -0.001 -0.004
0.016 -0.021 -0.009 0.012 -24.680 -0.007 0.010 0.004
7.378 -0.005 0.001 -0.013 -0.007 2.500 0.003 -0.001
-0.005 7.390 -0.008 -0.001 0.010 0.003 2.495 0.003
0.001 -0.008 7.391 -0.004 0.004 -0.001 0.003 2.496
-0.013 -0.001 -0.004 7.379 -0.005 0.006 0.001 0.002
-0.007 0.010 0.004 -0.005 7.377 0.001 -0.005 -0.003
0.001 0.003 -0.000 0.001 0.001 0.001 -0.002 0.003
-0.001 -0.007 0.001 -0.003 -0.003 -0.001 0.005 -0.005
-0.001 -0.006 -0.001 0.000 -0.002 0.000 0.004 0.000
0.000 0.002 -0.006 -0.001 0.000 -0.002 -0.003 0.001
0.001 0.000 0.001 -0.005 -0.001 -0.000 -0.002 -0.002
-0.002 -0.010 -0.001 0.001 -0.003 0.000 0.006 0.000
0.001 0.003 -0.009 -0.001 0.001 -0.004 -0.004 0.001
0.001 0.001 0.002 -0.008 -0.002 0.000 -0.004 -0.004
total augmentation occupancy for first ion, spin component: 1
2.004 -0.000 -0.000 0.000 0.000 0.018 -0.001 -0.001 0.003 0.008 0.001 -0.000 0.015 0.103 -0.086 -0.008
-0.000 2.004 0.000 -0.000 -0.000 -0.001 0.019 0.003 -0.002 0.000 0.005 0.005 -0.070 0.016 0.104 0.044
-0.000 0.000 2.003 0.001 -0.001 -0.001 0.003 0.013 0.004 -0.002 0.001 -0.003 0.039 0.088 0.078 -0.022
0.000 -0.000 0.001 2.004 0.000 0.003 -0.002 0.004 0.017 -0.000 0.001 0.002 0.104 0.097 0.087 -0.062
0.000 -0.000 -0.001 0.000 2.003 0.008 0.000 -0.002 -0.000 0.016 0.005 0.001 -0.038 0.078 -0.050 0.025
0.018 -0.001 -0.001 0.003 0.008 0.102 -0.009 0.003 0.016 0.067 0.004 -0.003 -0.021 0.297 -0.235 0.009
-0.001 0.019 0.003 -0.002 0.000 -0.009 0.102 0.011 -0.009 0.016 0.043 0.000 -0.365 0.065 0.291 0.123
-0.001 0.003 0.013 0.004 -0.002 0.003 0.011 0.056 0.016 0.005 -0.007 -0.008 0.099 0.093 0.266 -0.025
0.003 -0.002 0.004 0.017 -0.000 0.016 -0.009 0.016 0.095 -0.001 0.023 -0.001 0.287 0.193 0.098 -0.084
0.008 0.000 -0.002 -0.000 0.016 0.067 0.016 0.005 -0.001 0.102 0.021 -0.005 -0.146 0.235 -0.208 0.055
0.001 0.005 0.001 0.001 0.005 0.004 0.043 -0.007 0.023 0.021 1.716 0.094 -0.070 0.087 0.006 0.034
-0.000 0.005 -0.003 0.002 0.001 -0.003 0.000 -0.008 -0.001 -0.005 0.094 0.012 -0.010 -0.038 -0.034 0.002
0.015 -0.070 0.039 0.104 -0.038 -0.021 -0.365 0.099 0.287 -0.146 -0.070 -0.010 3.951 0.321 -0.072 -1.301
0.103 0.016 0.088 0.097 0.078 0.297 0.065 0.093 0.193 0.235 0.087 -0.038 0.321 3.398 0.139 -0.089
-0.086 0.104 0.078 0.087 -0.050 -0.235 0.291 0.266 0.098 -0.208 0.006 -0.034 -0.072 0.139 3.927 0.055
-0.008 0.044 -0.022 -0.062 0.025 0.009 0.123 -0.025 -0.084 0.055 0.034 0.002 -1.301 -0.089 0.055 0.451
-0.062 -0.011 -0.053 -0.057 -0.048 -0.088 -0.023 -0.030 -0.054 -0.076 0.002 0.013 -0.089 -0.980 -0.033 0.024
0.052 -0.062 -0.047 -0.051 0.032 0.078 -0.086 -0.077 -0.021 0.070 0.028 0.012 0.055 -0.033 -1.214 -0.026
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.14920 12.14920 12.14920
Ewald 2406.06135 2360.19428 1812.82740 768.55763 -333.04877 -150.87103
Hartree 3641.71754 3752.84220 3241.10054 685.88633 -344.97183 -205.95399
E(xc) -383.56660 -384.17200 -384.29410 0.19110 0.11053 0.18707
Local -7092.20556 -7182.34907 -6119.18662 -1451.47341 683.53170 367.03450
n-local -109.04824 -112.41181 -114.04842 0.75245 2.46502 2.38976
augment 191.23126 193.01520 191.96265 -0.41409 -0.65296 -1.22703
Kinetic 1329.02048 1355.94893 1354.96365 -3.09040 -7.47730 -11.57355
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.6405626 -4.7830636 -4.5256980 0.4096035 -0.0436061 -0.0142733
in kB -2.2029642 -2.2706121 -2.1484358 0.1944466 -0.0207006 -0.0067758
external PRESSURE = -2.2073374 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.109E+01 -.355E+02 -.954E+02 0.283E+01 0.352E+02 0.994E+02 -.175E+01 0.297E+00 -.405E+01 0.533E-02 0.905E-02 -.429E-02
-.756E+02 -.138E+02 0.453E+02 0.870E+02 -.708E+01 -.443E+02 -.114E+02 0.209E+02 -.105E+01 0.500E-02 -.129E-02 -.464E-02
0.229E+03 0.766E+02 0.110E+02 -.224E+03 -.742E+02 -.262E+02 -.511E+01 -.243E+01 0.152E+02 0.489E-03 0.308E-03 -.857E-03
-.796E+02 0.199E+03 0.815E+02 0.721E+02 -.202E+03 -.689E+02 0.743E+01 0.240E+01 -.126E+02 -.237E-03 -.983E-03 -.176E-02
-.141E+03 -.164E+03 -.158E+02 0.143E+03 0.166E+03 0.162E+02 -.143E+01 -.217E+01 -.420E+00 -.308E-02 -.352E-02 -.369E-02
0.362E+02 -.642E+02 0.205E+03 -.372E+02 0.648E+02 -.208E+03 0.974E+00 -.612E+00 0.241E+01 0.534E-02 -.187E-02 0.122E-02
-.465E+02 -.919E+02 -.166E+03 0.467E+02 0.918E+02 0.166E+03 -.183E+00 0.138E+00 0.383E+00 -.415E-03 0.259E-02 0.681E-03
-.202E+03 -.993E+02 -.768E+02 0.202E+03 0.996E+02 0.766E+02 -.225E+00 -.253E+00 0.168E+00 -.206E-02 0.345E-02 -.142E-04
-.453E+02 0.820E+02 -.231E+03 0.454E+02 -.819E+02 0.232E+03 -.103E+00 -.220E-01 -.180E+00 0.732E-03 0.235E-02 0.257E-02
0.134E+03 0.239E+03 -.756E+02 -.135E+03 -.242E+03 0.765E+02 0.488E+00 0.299E+01 -.895E+00 0.634E-03 -.190E-02 0.240E-04
0.254E+03 -.912E+02 -.802E+02 -.256E+03 0.929E+02 0.812E+02 0.238E+01 -.165E+01 -.107E+01 -.130E-02 0.175E-02 0.197E-02
-.244E+03 0.127E+03 0.457E+02 0.247E+03 -.127E+03 -.463E+02 -.309E+01 0.527E+00 0.620E+00 0.377E-03 -.112E-02 -.331E-02
0.510E+02 0.157E+03 0.232E+03 -.522E+02 -.158E+03 -.235E+03 0.109E+01 0.112E+01 0.289E+01 -.646E-03 0.166E-02 -.107E-02
-.380E+02 -.276E+02 -.571E+02 0.392E+02 0.272E+02 0.625E+02 -.123E+01 0.425E+00 -.536E+01 -.411E-03 -.223E-03 -.899E-03
-.766E+02 -.183E+02 0.325E+02 0.814E+02 0.179E+02 -.353E+02 -.473E+01 0.406E+00 0.273E+01 -.999E-03 -.337E-03 -.133E-03
0.250E+01 -.810E+02 0.803E+01 -.436E+01 0.858E+02 -.883E+01 0.185E+01 -.482E+01 0.817E+00 0.571E-04 -.900E-03 -.471E-03
0.274E+02 -.690E+02 0.402E+02 -.292E+02 0.739E+02 -.411E+02 0.175E+01 -.484E+01 0.882E+00 0.711E-03 -.507E-03 -.527E-04
0.502E+02 0.206E+02 0.488E+02 -.544E+02 -.241E+02 -.496E+02 0.424E+01 0.350E+01 0.745E+00 0.824E-03 0.234E-03 0.539E-04
-.415E+02 0.270E+01 0.735E+02 0.452E+02 -.380E+01 -.774E+02 -.372E+01 0.112E+01 0.384E+01 -.427E-03 0.753E-05 0.926E-03
0.988E+02 -.228E+02 0.841E+02 -.105E+03 0.217E+02 -.892E+02 0.624E+01 0.115E+01 0.500E+01 0.610E-04 0.351E-03 -.642E-03
0.402E+02 -.225E+02 -.326E+02 -.456E+02 0.213E+02 0.373E+02 0.539E+01 0.127E+01 -.470E+01 0.139E-02 0.815E-04 -.133E-02
-.816E+02 0.296E+02 -.120E+01 0.850E+02 -.336E+02 -.374E+00 -.336E+01 0.401E+01 0.157E+01 0.217E-03 0.474E-04 -.225E-03
-.399E+02 -.600E+02 0.194E+02 0.399E+02 0.638E+02 -.235E+02 -.353E-01 -.376E+01 0.406E+01 -.255E-03 0.414E-03 -.273E-03
-.561E+02 -.425E+02 -.636E+02 0.584E+02 0.448E+02 0.679E+02 -.231E+01 -.227E+01 -.430E+01 -.178E-03 0.404E-03 0.162E-03
-.345E+02 -.100E+02 -.852E+02 0.370E+02 0.118E+02 0.896E+02 -.248E+01 -.182E+01 -.443E+01 -.187E-03 0.884E-04 -.794E-04
-.455E+02 0.702E+02 -.289E+02 0.482E+02 -.747E+02 0.274E+02 -.271E+01 0.448E+01 0.155E+01 0.157E-03 0.269E-03 0.429E-03
0.469E+02 0.296E+02 -.667E+02 -.519E+02 -.312E+02 0.683E+02 0.502E+01 0.160E+01 -.154E+01 0.261E-03 0.424E-03 0.386E-03
0.298E+02 -.763E+02 -.604E+02 -.329E+02 0.806E+02 0.621E+02 0.302E+01 -.425E+01 -.170E+01 0.222E-03 0.776E-04 -.319E-04
-.156E+02 0.851E+02 0.178E+01 0.199E+02 -.883E+02 -.350E+01 -.430E+01 0.314E+01 0.172E+01 0.131E-03 -.208E-03 -.578E-04
0.288E+02 0.445E+02 -.790E+02 -.293E+02 -.452E+02 0.842E+02 0.464E+00 0.627E+00 -.521E+01 -.468E-04 -.201E-03 0.454E-03
0.746E+02 0.585E+02 0.183E+02 -.790E+02 -.606E+02 -.206E+02 0.444E+01 0.208E+01 0.221E+01 -.232E-03 -.332E-03 -.642E-04
0.918E+02 0.498E+01 0.187E+02 -.965E+02 -.636E+01 -.209E+02 0.468E+01 0.136E+01 0.226E+01 -.543E-03 0.145E-03 0.103E-03
0.447E+02 -.767E+02 -.112E+01 -.437E+02 0.821E+02 -.252E+00 -.947E+00 -.533E+01 0.137E+01 0.552E-04 0.839E-03 0.123E-03
0.487E+02 -.105E+02 -.800E+02 -.495E+02 0.103E+02 0.852E+02 0.734E+00 0.185E+00 -.522E+01 -.207E-03 0.294E-03 0.529E-03
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-.480E+02 0.840E+02 0.737E+01 0.491E+02 -.893E+02 -.755E+01 -.112E+01 0.525E+01 0.164E+00 0.886E-04 -.154E-04 -.380E-03
-.695E+02 -.542E+01 0.612E+02 0.721E+02 0.774E+01 -.653E+02 -.254E+01 -.231E+01 0.412E+01 -.110E-04 0.464E-04 -.471E-03
-.197E+02 0.531E+00 0.910E+02 0.219E+02 0.159E+01 -.954E+02 -.216E+01 -.211E+01 0.440E+01 0.281E-04 0.347E-03 -.173E-03
0.711E+02 0.215E+02 0.512E+02 -.766E+02 -.205E+02 -.513E+02 0.548E+01 -.103E+01 0.118E+00 0.584E-03 0.215E-03 -.351E-03
-.381E+00 0.891E+02 0.366E+02 0.943E+00 -.944E+02 -.370E+02 -.564E+00 0.532E+01 0.365E+00 0.757E-04 0.103E-03 -.176E-03
0.141E+03 -.349E+03 0.135E+03 -.117E+03 0.373E+03 -.121E+03 -.238E+02 -.243E+02 -.141E+02 0.110E-01 0.335E-02 0.308E-02
-----------------------------------------------------------------------------------------------
0.260E+02 0.157E+01 0.119E+02 -.284E-13 0.284E-12 0.270E-12 -.260E+02 -.161E+01 -.119E+02 0.228E-01 0.157E-01 -.128E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.61919 7.75413 8.00810 0.002537 -0.009808 0.008846
9.43979 10.78392 5.62641 0.001423 -0.008994 -0.003525
5.72669 6.99720 8.25845 0.003275 -0.007350 0.000475
8.50097 6.25313 6.93335 -0.002623 0.003376 -0.004281
10.34599 11.84283 6.02790 0.001452 0.003783 0.009320
8.88495 10.97024 4.29736 0.016885 0.004557 -0.009427
8.78970 8.44241 9.73166 0.002707 -0.002221 0.008852
10.18779 8.94866 9.37791 -0.000574 0.007150 -0.001094
8.81063 7.36571 10.81802 0.009912 0.004219 0.009928
5.55177 5.61322 8.66106 -0.015088 -0.000506 0.000348
4.65866 7.86413 8.72642 -0.001818 -0.018184 0.006250
9.93706 6.03904 6.95537 -0.000507 0.001062 0.004696
7.88936 5.75808 5.71263 -0.020072 0.005978 -0.000079
10.58193 11.75065 7.09890 0.012650 -0.006382 -0.014059
11.29551 11.76335 5.47143 -0.000246 0.021676 -0.015491
9.94647 12.86784 5.85185 -0.009986 0.004418 0.015623
8.51407 12.00502 4.11433 -0.013695 -0.016842 -0.006892
8.04330 10.27723 4.15420 0.024982 -0.021716 -0.025417
9.63995 10.75040 3.52334 0.017507 0.022036 -0.003011
6.36552 9.30828 6.44412 0.017382 0.003197 -0.007001
8.67444 10.64924 6.29448 0.006586 -0.010586 -0.001497
10.85111 8.12959 9.06270 0.007432 0.016882 -0.001197
10.18173 9.69726 8.57276 -0.012687 0.004944 0.000571
10.65195 9.41176 10.26658 0.000807 0.015614 0.000501
9.31981 7.74652 11.72090 -0.004747 -0.004528 0.007450
9.35803 6.46732 10.49208 0.003490 0.000410 0.008662
7.79907 7.05114 11.11488 -0.003754 -0.007457 0.012497
8.17723 9.29369 10.07316 -0.002579 0.000139 0.000710
6.40339 5.00419 8.32382 -0.000244 -0.009191 -0.006667
5.45493 5.48911 9.76212 -0.007751 -0.007987 0.001746
4.63408 5.18985 8.20717 -0.007497 -0.000902 0.003724
3.69437 7.57674 8.26207 0.000713 -0.007879 0.008324
4.85782 8.91124 8.45373 0.004015 0.000019 -0.002008
4.51071 7.82023 9.82784 0.003753 -0.001668 0.003140
10.38329 6.43100 7.88030 -0.008485 -0.016082 -0.002887
10.16362 4.95455 6.91764 -0.007988 0.004165 -0.017096
10.46062 6.51458 6.09981 0.003095 0.012266 0.003721
8.34277 6.19812 4.79962 -0.023784 0.015243 -0.006380
6.81024 5.97276 5.69886 -0.006130 -0.002760 0.012580
8.01256 4.65869 5.63960 -0.002518 0.008758 -0.008812
7.11802 9.47048 7.04169 0.012170 0.001154 0.008858
-----------------------------------------------------------------------------------
total drift: 0.015536 -0.026820 0.014483
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -214.8834309888 eV
energy without entropy= -214.9092483829 energy(sigma->0) = -214.89203679
d Force = 0.2405802E-02[ 0.230E-02, 0.251E-02] d Energy = 0.2417571E-02-0.118E-04
d Force = 0.6400785E+00[ 0.659E+00, 0.621E+00] d Ewald = 0.6400717E+00 0.683E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.548E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 19.6072
eigenvalue spectrum of G is 74.8674 74.8674 50.9952 50.9952 12.3692 12.3692 3.7893 3.7893 2.2433 2.2433
1.2773 1.2773 0.6617 1.1815 1.1815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1892628E-02 (-0.2896424E+00)
number of electron 97.9999973 magnetization
augmentation part 10.2471358 magnetization
free energy = -0.214885313733E+03 energy without entropy= -0.214911182751E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 2) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2924108E-02 (-0.4186555E-02)
number of electron 97.9999973 magnetization
augmentation part 10.2473895 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3439
1.3439
free energy = -0.214888237842E+03 energy without entropy= -0.214913955916E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 3) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2025363E-03 (-0.8506594E-03)
number of electron 97.9999973 magnetization
augmentation part 10.2464783 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0553
1.6426 0.4679
free energy = -0.214888440378E+03 energy without entropy= -0.214915003473E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 4) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.3045655E-03 (-0.1463484E-02)
number of electron 97.9999973 magnetization
augmentation part 10.2471345 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1987
2.3580 0.9907 0.2473
free energy = -0.214888135812E+03 energy without entropy= -0.214914012673E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 5) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1427987E-03 (-0.7039072E-04)
number of electron 97.9999973 magnetization
augmentation part 10.2469379 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2270
2.3889 1.1350 1.1350 0.2490
free energy = -0.214887993014E+03 energy without entropy= -0.214913880389E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 6) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.6387850E-04 (-0.1472161E-04)
number of electron 97.9999973 magnetization
augmentation part 10.2469896 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1436
2.3957 1.3288 1.1176 0.2493 0.6267
free energy = -0.214888056892E+03 energy without entropy= -0.214913907334E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 7) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.4743563E-05 (-0.1246858E-05)
number of electron 97.9999973 magnetization
augmentation part 10.2469896 magnetization
free energy = -0.214888061636E+03 energy without entropy= -0.214913906335E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.5458 2 -72.0076 3 -72.2720 4 -72.3822 5 -58.1259
6 -58.0787 7 -58.6025 8 -58.1110 9 -58.1959 10 -58.3508
11 -58.3974 12 -58.4682 13 -58.3992 14 -41.0802 15 -40.8759
16 -40.7083 17 -40.6833 18 -40.9990 19 -40.8354 20 -43.6101
21 -41.8737 22 -41.3964 23 -41.3382 24 -41.3296 25 -41.3941
26 -41.4419 27 -41.4742 28 -41.5614 29 -41.1968 30 -40.9505
31 -41.0116 32 -41.0457 33 -41.2753 34 -40.9802 35 -41.4610
36 -41.1008 37 -40.9706 38 -40.9618 39 -41.2790 40 -41.0502
41 -79.2452
E-fermi : -3.9681 XC(G=0): -1.3414 alpha+bet : -0.6947
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3786 2.00000
2 -25.1677 2.00000
3 -25.0520 2.00000
4 -24.9723 2.00000
5 -24.9484 2.00000
6 -22.8758 2.00000
7 -21.4809 2.00000
8 -21.4270 2.00000
9 -21.1839 2.00000
10 -19.1228 2.00000
11 -16.7843 2.00000
12 -16.7017 2.00000
13 -16.6275 2.00000
14 -16.4595 2.00000
15 -14.5933 2.00000
16 -14.4862 2.00000
17 -14.1209 2.00000
18 -13.8781 2.00000
19 -12.0550 2.00000
20 -11.1948 2.00000
21 -10.9082 2.00000
22 -10.7542 2.00000
23 -10.5320 2.00000
24 -10.3655 2.00000
25 -10.2428 2.00000
26 -10.1963 2.00000
27 -10.1166 2.00000
28 -10.0593 2.00000
29 -9.9155 2.00000
30 -9.8818 2.00000
31 -9.5750 2.00000
32 -9.0532 2.00000
33 -8.7603 2.00000
34 -8.6982 2.00000
35 -8.6792 2.00000
36 -8.5090 2.00000
37 -8.3189 2.00000
38 -8.1897 2.00000
39 -8.1116 2.00000
40 -7.9963 2.00000
41 -7.9376 2.00000
42 -7.8662 2.00000
43 -7.2138 2.00000
44 -6.8374 2.00000
45 -6.4191 2.00000
46 -6.0418 2.00000
47 -4.4064 2.00821
48 -4.1391 2.00565
49 -4.1305 1.98614
50 -1.0244 -0.00000
51 -0.3263 -0.00000
52 -0.1511 -0.00000
53 0.0922 -0.00000
54 0.2072 -0.00000
55 0.3188 -0.00000
56 0.4089 -0.00000
57 0.6086 -0.00000
58 0.6815 -0.00000
59 0.7575 -0.00000
60 0.7953 -0.00000
61 0.8375 -0.00000
62 0.8893 -0.00000
63 1.0429 -0.00000
64 1.0953 -0.00000
65 1.0968 -0.00000
66 1.1539 -0.00000
67 1.2291 -0.00000
68 1.2926 -0.00000
69 1.3333 -0.00000
70 1.4134 0.00000
71 1.4718 0.00000
72 1.5589 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-24.683 0.011 -0.002 0.028 0.016 7.379 -0.005 0.001
0.011 -24.706 0.016 0.001 -0.021 -0.005 7.390 -0.008
-0.002 0.016 -24.710 0.008 -0.009 0.001 -0.008 7.392
0.028 0.001 0.008 -24.684 0.012 -0.013 -0.001 -0.004
0.016 -0.021 -0.009 0.012 -24.681 -0.007 0.010 0.004
7.379 -0.005 0.001 -0.013 -0.007 2.499 0.003 -0.001
-0.005 7.390 -0.008 -0.001 0.010 0.003 2.495 0.003
0.001 -0.008 7.392 -0.004 0.004 -0.001 0.003 2.496
-0.013 -0.001 -0.004 7.380 -0.005 0.006 0.001 0.002
-0.007 0.010 0.004 -0.005 7.378 0.001 -0.005 -0.003
0.001 0.003 -0.000 0.001 0.001 0.001 -0.002 0.003
-0.001 -0.007 0.001 -0.003 -0.003 -0.001 0.005 -0.005
-0.001 -0.006 -0.001 0.000 -0.002 0.000 0.004 0.000
0.000 0.002 -0.006 -0.001 0.000 -0.002 -0.003 0.001
0.001 0.000 0.001 -0.005 -0.001 -0.000 -0.002 -0.002
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0.001 0.003 -0.009 -0.001 0.001 -0.004 -0.004 0.001
0.001 0.001 0.002 -0.008 -0.002 0.000 -0.004 -0.003
total augmentation occupancy for first ion, spin component: 1
2.004 -0.000 -0.000 0.000 0.000 0.018 -0.001 -0.001 0.003 0.008 0.001 -0.000 0.016 0.103 -0.086 -0.008
-0.000 2.004 0.000 -0.000 -0.000 -0.001 0.019 0.003 -0.002 0.000 0.005 0.005 -0.070 0.016 0.103 0.044
-0.000 0.000 2.003 0.001 -0.001 -0.001 0.003 0.013 0.004 -0.002 0.001 -0.003 0.039 0.089 0.078 -0.022
0.000 -0.000 0.001 2.004 0.000 0.003 -0.002 0.004 0.017 -0.000 0.001 0.002 0.104 0.097 0.088 -0.062
0.000 -0.000 -0.001 0.000 2.003 0.008 0.000 -0.002 -0.000 0.016 0.005 0.001 -0.038 0.078 -0.051 0.025
0.018 -0.001 -0.001 0.003 0.008 0.101 -0.009 0.003 0.016 0.067 0.005 -0.003 -0.020 0.295 -0.236 0.008
-0.001 0.019 0.003 -0.002 0.000 -0.009 0.103 0.011 -0.008 0.016 0.043 0.000 -0.365 0.065 0.290 0.123
-0.001 0.003 0.013 0.004 -0.002 0.003 0.011 0.057 0.016 0.005 -0.007 -0.008 0.099 0.093 0.267 -0.025
0.003 -0.002 0.004 0.017 -0.000 0.016 -0.008 0.016 0.095 -0.001 0.023 -0.001 0.285 0.194 0.098 -0.083
0.008 0.000 -0.002 -0.000 0.016 0.067 0.016 0.005 -0.001 0.102 0.021 -0.005 -0.147 0.235 -0.209 0.055
0.001 0.005 0.001 0.001 0.005 0.005 0.043 -0.007 0.023 0.021 1.716 0.094 -0.069 0.088 0.006 0.034
-0.000 0.005 -0.003 0.002 0.001 -0.003 0.000 -0.008 -0.001 -0.005 0.094 0.012 -0.010 -0.038 -0.034 0.002
0.016 -0.070 0.039 0.104 -0.038 -0.020 -0.365 0.099 0.285 -0.147 -0.069 -0.010 3.949 0.323 -0.065 -1.300
0.103 0.016 0.089 0.097 0.078 0.295 0.065 0.093 0.194 0.235 0.088 -0.038 0.323 3.399 0.139 -0.090
-0.086 0.103 0.078 0.088 -0.051 -0.236 0.290 0.267 0.098 -0.209 0.006 -0.034 -0.065 0.139 3.923 0.052
-0.008 0.044 -0.022 -0.062 0.025 0.008 0.123 -0.025 -0.083 0.055 0.034 0.002 -1.300 -0.090 0.052 0.451
-0.062 -0.011 -0.053 -0.057 -0.048 -0.087 -0.023 -0.030 -0.054 -0.076 0.002 0.013 -0.089 -0.980 -0.033 0.025
0.052 -0.062 -0.047 -0.051 0.032 0.078 -0.085 -0.077 -0.021 0.070 0.028 0.011 0.052 -0.033 -1.212 -0.024
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.14920 12.14920 12.14920
Ewald 2399.03234 2357.29962 1817.18753 772.74334 -329.46720 -154.14696
Hartree 3635.58647 3749.96423 3244.54732 689.49802 -341.68517 -208.69017
E(xc) -383.54771 -384.14991 -384.26914 0.19089 0.10905 0.18569
Local -7079.10037 -7176.61373 -6126.97725 -1459.29749 676.56623 373.03452
n-local -109.01855 -112.34815 -113.97119 0.79305 2.46726 2.36961
augment 191.22477 193.01570 191.95586 -0.41681 -0.64957 -1.22302
Kinetic 1328.95873 1355.82166 1354.76069 -3.10603 -7.37184 -11.49561
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.7151328 -4.8613684 -4.6169795 0.4049617 -0.0312480 0.0340675
in kB -2.2383641 -2.3077850 -2.1917688 0.1922431 -0.0148340 0.0161725
external PRESSURE = -2.2459726 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.476E+00 -.352E+02 -.961E+02 0.224E+01 0.349E+02 0.100E+03 -.175E+01 0.310E+00 -.405E+01 -.819E-02 -.392E-02 0.165E-02
-.757E+02 -.131E+02 0.450E+02 0.872E+02 -.780E+01 -.440E+02 -.115E+02 0.209E+02 -.104E+01 0.704E-02 -.127E-03 -.642E-02
0.230E+03 0.762E+02 0.117E+02 -.225E+03 -.738E+02 -.269E+02 -.506E+01 -.244E+01 0.153E+02 -.107E-02 -.232E-02 0.465E-03
-.794E+02 0.200E+03 0.808E+02 0.720E+02 -.202E+03 -.681E+02 0.744E+01 0.255E+01 -.127E+02 -.395E-02 -.182E-02 0.872E-03
-.141E+03 -.164E+03 -.161E+02 0.142E+03 0.166E+03 0.165E+02 -.142E+01 -.217E+01 -.436E+00 0.449E-02 0.539E-02 -.209E-02
0.361E+02 -.638E+02 0.205E+03 -.371E+02 0.644E+02 -.208E+03 0.975E+00 -.621E+00 0.241E+01 0.304E-02 0.888E-03 -.885E-02
-.461E+02 -.917E+02 -.166E+03 0.463E+02 0.915E+02 0.166E+03 -.180E+00 0.144E+00 0.376E+00 -.246E-02 0.431E-03 0.175E-02
-.202E+03 -.997E+02 -.766E+02 0.202E+03 0.100E+03 0.764E+02 -.229E+00 -.255E+00 0.168E+00 -.282E-02 0.143E-02 0.297E-03
-.456E+02 0.818E+02 -.231E+03 0.457E+02 -.818E+02 0.231E+03 -.114E+00 -.226E-01 -.179E+00 -.849E-06 0.209E-02 0.237E-02
0.134E+03 0.239E+03 -.755E+02 -.135E+03 -.242E+03 0.764E+02 0.487E+00 0.299E+01 -.891E+00 0.744E-03 0.648E-02 -.175E-02
0.254E+03 -.911E+02 -.802E+02 -.256E+03 0.927E+02 0.813E+02 0.238E+01 -.163E+01 -.108E+01 0.248E-02 -.630E-02 0.587E-03
-.244E+03 0.127E+03 0.461E+02 0.247E+03 -.127E+03 -.467E+02 -.309E+01 0.521E+00 0.623E+00 -.272E-03 -.124E-02 -.188E-02
0.513E+02 0.156E+03 0.233E+03 -.524E+02 -.157E+03 -.236E+03 0.110E+01 0.111E+01 0.289E+01 -.298E-02 0.185E-02 0.411E-04
-.385E+02 -.271E+02 -.569E+02 0.398E+02 0.266E+02 0.622E+02 -.128E+01 0.464E+00 -.534E+01 0.356E-03 0.549E-03 0.380E-04
-.763E+02 -.189E+02 0.329E+02 0.810E+02 0.185E+02 -.357E+02 -.469E+01 0.354E+00 0.277E+01 -.397E-04 0.535E-03 -.206E-03
0.302E+01 -.809E+02 0.737E+01 -.491E+01 0.857E+02 -.812E+01 0.189E+01 -.481E+01 0.760E+00 0.722E-03 0.263E-03 -.500E-03
0.281E+02 -.687E+02 0.400E+02 -.299E+02 0.735E+02 -.408E+02 0.181E+01 -.482E+01 0.863E+00 0.398E-03 0.306E-03 -.104E-02
0.494E+02 0.213E+02 0.491E+02 -.535E+02 -.249E+02 -.499E+02 0.417E+01 0.355E+01 0.777E+00 -.380E-03 -.289E-03 -.911E-03
-.418E+02 0.198E+01 0.733E+02 0.455E+02 -.300E+01 -.771E+02 -.375E+01 0.105E+01 0.382E+01 -.277E-03 0.174E-03 -.358E-03
0.988E+02 -.233E+02 0.840E+02 -.105E+03 0.222E+02 -.890E+02 0.625E+01 0.111E+01 0.500E+01 -.103E-02 -.554E-03 -.506E-03
0.403E+02 -.221E+02 -.325E+02 -.456E+02 0.208E+02 0.371E+02 0.538E+01 0.128E+01 -.470E+01 -.193E-02 -.723E-03 0.171E-02
-.817E+02 0.295E+02 -.117E+01 0.850E+02 -.335E+02 -.399E+00 -.337E+01 0.401E+01 0.157E+01 0.216E-03 -.649E-03 -.228E-03
-.397E+02 -.600E+02 0.195E+02 0.397E+02 0.638E+02 -.236E+02 -.132E-01 -.375E+01 0.407E+01 -.339E-03 0.578E-04 0.921E-04
-.560E+02 -.428E+02 -.635E+02 0.584E+02 0.451E+02 0.678E+02 -.231E+01 -.229E+01 -.429E+01 -.108E-03 0.307E-03 0.681E-03
-.347E+02 -.102E+02 -.850E+02 0.372E+02 0.120E+02 0.894E+02 -.249E+01 -.184E+01 -.442E+01 -.485E-03 -.142E-03 -.451E-03
-.456E+02 0.701E+02 -.288E+02 0.483E+02 -.746E+02 0.273E+02 -.272E+01 0.448E+01 0.155E+01 -.117E-03 0.423E-03 0.356E-03
0.467E+02 0.296E+02 -.668E+02 -.517E+02 -.313E+02 0.684E+02 0.501E+01 0.161E+01 -.156E+01 0.194E-03 0.449E-03 0.392E-04
0.300E+02 -.762E+02 -.604E+02 -.331E+02 0.805E+02 0.621E+02 0.302E+01 -.424E+01 -.170E+01 -.113E-03 -.344E-03 0.131E-03
-.157E+02 0.851E+02 0.177E+01 0.200E+02 -.882E+02 -.350E+01 -.431E+01 0.313E+01 0.172E+01 -.518E-03 0.967E-03 0.540E-04
0.287E+02 0.446E+02 -.790E+02 -.292E+02 -.452E+02 0.842E+02 0.459E+00 0.629E+00 -.521E+01 -.647E-04 0.647E-03 -.598E-03
0.745E+02 0.587E+02 0.183E+02 -.790E+02 -.607E+02 -.205E+02 0.443E+01 0.210E+01 0.221E+01 0.433E-03 0.839E-03 0.204E-03
0.918E+02 0.501E+01 0.186E+02 -.965E+02 -.638E+01 -.208E+02 0.469E+01 0.137E+01 0.226E+01 0.556E-03 -.388E-03 0.432E-03
0.446E+02 -.767E+02 -.113E+01 -.437E+02 0.820E+02 -.232E+00 -.939E+00 -.532E+01 0.136E+01 0.173E-03 -.972E-04 0.106E-03
0.487E+02 -.104E+02 -.800E+02 -.494E+02 0.102E+02 0.852E+02 0.726E+00 0.192E+00 -.523E+01 0.116E-03 -.415E-03 -.408E-03
-.735E+02 0.121E+02 -.404E+02 0.758E+02 -.102E+02 0.451E+02 -.235E+01 -.190E+01 -.463E+01 0.136E-03 0.161E-03 0.323E-03
-.480E+02 0.839E+02 0.782E+01 0.491E+02 -.892E+02 -.803E+01 -.113E+01 0.525E+01 0.197E+00 -.245E-04 -.277E-03 -.205E-03
-.693E+02 -.569E+01 0.612E+02 0.719E+02 0.803E+01 -.653E+02 -.252E+01 -.233E+01 0.411E+01 -.613E-04 -.164E-03 -.338E-03
-.195E+02 0.142E+00 0.910E+02 0.216E+02 0.201E+01 -.954E+02 -.215E+01 -.214E+01 0.439E+01 -.279E-03 0.131E-03 0.175E-04
0.712E+02 0.215E+02 0.511E+02 -.767E+02 -.205E+02 -.511E+02 0.549E+01 -.102E+01 0.103E+00 0.350E-03 0.268E-03 0.155E-03
-.470E+00 0.890E+02 0.370E+02 0.104E+01 -.943E+02 -.374E+02 -.576E+00 0.532E+01 0.397E+00 -.153E-03 0.972E-04 0.131E-04
0.140E+03 -.349E+03 0.135E+03 -.116E+03 0.373E+03 -.121E+03 -.239E+02 -.242E+02 -.141E+02 0.528E-02 -.418E-02 0.656E-02
-----------------------------------------------------------------------------------------------
0.262E+02 0.136E+01 0.119E+02 -.199E-12 -.114E-12 0.171E-12 -.262E+02 -.137E+01 -.119E+02 -.936E-03 0.760E-03 -.780E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.61666 7.75097 8.01193 0.003825 0.009514 0.008020
9.44765 10.78436 5.62222 0.005957 -0.000076 -0.009014
5.72401 6.99422 8.25919 -0.006321 -0.000450 0.002900
8.49716 6.24967 6.93556 0.000919 0.003157 -0.005597
10.34961 11.84674 6.02481 0.010924 0.009635 0.009980
8.89446 10.97040 4.29242 0.001124 -0.013020 -0.022761
8.78541 8.44113 9.73554 0.004034 0.002472 0.008686
10.18127 8.95124 9.37786 -0.004622 0.008456 0.003755
8.81220 7.36641 10.82369 -0.010651 0.000658 0.006480
5.55193 5.60998 8.66177 -0.006388 -0.013831 0.003339
4.65569 7.85961 8.73009 0.009611 -0.005520 -0.000632
9.93382 6.03753 6.95258 -0.000950 0.007016 -0.009125
7.88439 5.76032 5.71289 -0.009536 0.011287 -0.005942
10.59556 11.74694 7.09337 0.008894 -0.001886 -0.029374
11.29522 11.77754 5.45888 -0.020711 0.022474 -0.000883
9.94198 12.87133 5.86041 -0.002351 -0.016766 0.016590
8.50923 12.00116 4.11289 -0.006485 -0.032082 -0.005267
8.06285 10.26504 4.14219 0.050225 0.004477 -0.021291
9.65647 10.76502 3.52019 -0.002002 0.026264 0.013226
6.36972 9.31233 6.44744 0.020477 0.001761 -0.005792
8.68201 10.64725 6.28957 0.006580 -0.011832 -0.002397
10.84620 8.13329 9.06335 0.010005 0.015422 -0.002618
10.17084 9.69768 8.57076 -0.011181 0.004971 0.000906
10.64578 9.41827 10.26445 -0.000659 0.012763 -0.003777
9.32357 7.75000 11.72395 -0.001686 -0.002832 0.011696
9.36009 6.46849 10.49773 0.006111 -0.002913 0.007050
7.80194 7.05026 11.12509 0.009575 -0.003183 0.006156
8.17062 9.29109 10.07666 0.001488 -0.003309 -0.000298
6.40528 5.00314 8.32406 -0.008089 -0.007971 -0.004492
5.45615 5.48551 9.76301 -0.008339 -0.007761 -0.001666
4.63518 5.18422 8.20834 -0.008648 -0.000045 0.002806
3.69116 7.57224 8.26655 -0.001928 -0.009821 0.006875
4.85366 8.90758 8.45835 0.002025 -0.010577 0.000156
4.50944 7.81426 9.83152 0.003653 -0.002499 0.006325
10.38243 6.42512 7.87802 -0.007352 -0.013539 0.002108
10.16152 4.95365 6.90803 -0.008116 0.002369 -0.015659
10.45398 6.51828 6.09739 0.000914 0.007922 0.012855
8.33578 6.20666 4.80144 -0.028736 0.010077 0.001349
6.80497 5.97291 5.70200 -0.009669 -0.002836 0.012601
8.01012 4.66171 5.63330 -0.003164 0.008561 -0.007716
7.12311 9.46999 7.04515 0.011244 -0.006505 0.010443
-----------------------------------------------------------------------------------
total drift: 0.012034 -0.014216 0.026338
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -214.8880616357 eV
energy without entropy= -214.9139063347 energy(sigma->0) = -214.89667654
d Force = 0.4617836E-02[ 0.431E-02, 0.492E-02] d Energy = 0.4630647E-02-0.128E-04
d Force = 0.5563506E+01[ 0.563E+01, 0.549E+01] d Ewald = 0.5563552E+01-0.461E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.709E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 19.7082
eigenvalue spectrum of G is 78.4690 78.4690 43.9048 43.9048 15.0383 15.0383 4.5039 4.5039 2.6139 2.6139
1.4790 1.4790 1.2213 1.2213 1.1630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.8810305E-03 (-0.9237666E-02)
number of electron 97.9999976 magnetization
augmentation part 10.2475795 magnetization
free energy = -0.214888937923E+03 energy without entropy= -0.214914747403E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 2) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.9144019E-04 (-0.1449112E-03)
number of electron 97.9999976 magnetization
augmentation part 10.2475520 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9939
0.9939
free energy = -0.214889029363E+03 energy without entropy= -0.214914902991E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 3) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.4334007E-04 (-0.4153565E-04)
number of electron 97.9999976 magnetization
augmentation part 10.2476848 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9523
1.6370 0.2676
free energy = -0.214889072703E+03 energy without entropy= -0.214914843693E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 4) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.6500800E-04 (-0.2008257E-04)
number of electron 97.9999976 magnetization
augmentation part 10.2474143 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1922
2.3751 0.9527 0.2487
free energy = -0.214889007695E+03 energy without entropy= -0.214914846496E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 5) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2574443E-04 (-0.2275677E-05)
number of electron 97.9999976 magnetization
augmentation part 10.2474301 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1765
2.4091 1.0234 1.0234 0.2501
free energy = -0.214889033439E+03 energy without entropy= -0.214914859582E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 6) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.1135954E-05 (-0.3082183E-06)
number of electron 97.9999976 magnetization
augmentation part 10.2474301 magnetization
free energy = -0.214889034575E+03 energy without entropy= -0.214914857593E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.5445 2 -72.0069 3 -72.2716 4 -72.3796 5 -58.1245
6 -58.0772 7 -58.6014 8 -58.1103 9 -58.1954 10 -58.3495
11 -58.3958 12 -58.4668 13 -58.3977 14 -41.0849 15 -40.8835
16 -40.7132 17 -40.6870 18 -41.0061 19 -40.8428 20 -43.6116
21 -41.8704 22 -41.3950 23 -41.3377 24 -41.3292 25 -41.3933
26 -41.4400 27 -41.4756 28 -41.5616 29 -41.1974 30 -40.9503
31 -41.0113 32 -41.0450 33 -41.2743 34 -40.9778 35 -41.4617
36 -41.0996 37 -40.9710 38 -40.9615 39 -41.2786 40 -41.0491
41 -79.2456
E-fermi : -3.9660 XC(G=0): -1.3385 alpha+bet : -0.6947
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3778 2.00000
2 -25.1664 2.00000
3 -25.0507 2.00000
4 -24.9709 2.00000
5 -24.9471 2.00000
6 -22.8765 2.00000
7 -21.4816 2.00000
8 -21.4264 2.00000
9 -21.1834 2.00000
10 -19.1227 2.00000
11 -16.7836 2.00000
12 -16.7013 2.00000
13 -16.6276 2.00000
14 -16.4659 2.00000
15 -14.5925 2.00000
16 -14.4905 2.00000
17 -14.1198 2.00000
18 -13.8776 2.00000
19 -12.0546 2.00000
20 -11.1980 2.00000
21 -10.9081 2.00000
22 -10.7549 2.00000
23 -10.5320 2.00000
24 -10.3654 2.00000
25 -10.2423 2.00000
26 -10.1955 2.00000
27 -10.1159 2.00000
28 -10.0584 2.00000
29 -9.9171 2.00000
30 -9.8861 2.00000
31 -9.5748 2.00000
32 -9.0520 2.00000
33 -8.7598 2.00000
34 -8.6975 2.00000
35 -8.6781 2.00000
36 -8.5126 2.00000
37 -8.3185 2.00000
38 -8.1897 2.00000
39 -8.1128 2.00000
40 -7.9974 2.00000
41 -7.9404 2.00000
42 -7.8710 2.00000
43 -7.2125 2.00000
44 -6.8369 2.00000
45 -6.4177 2.00000
46 -6.0419 2.00000
47 -4.4050 2.00811
48 -4.1374 2.00645
49 -4.1282 1.98544
50 -1.0233 -0.00000
51 -0.3263 -0.00000
52 -0.1515 -0.00000
53 0.0919 -0.00000
54 0.2071 -0.00000
55 0.3188 -0.00000
56 0.4070 -0.00000
57 0.6073 -0.00000
58 0.6833 -0.00000
59 0.7573 -0.00000
60 0.7963 -0.00000
61 0.8430 -0.00000
62 0.8916 -0.00000
63 1.0436 -0.00000
64 1.0966 -0.00000
65 1.0981 -0.00000
66 1.1533 -0.00000
67 1.2314 -0.00000
68 1.2996 -0.00000
69 1.3380 -0.00000
70 1.4155 0.00000
71 1.4721 0.00000
72 1.5599 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-24.682 0.011 -0.002 0.028 0.016 7.378 -0.005 0.001
0.011 -24.705 0.016 0.002 -0.021 -0.005 7.389 -0.008
-0.002 0.016 -24.709 0.008 -0.009 0.001 -0.008 7.391
0.028 0.002 0.008 -24.683 0.012 -0.013 -0.001 -0.004
0.016 -0.021 -0.009 0.012 -24.680 -0.007 0.010 0.004
7.378 -0.005 0.001 -0.013 -0.007 2.500 0.003 -0.001
-0.005 7.389 -0.008 -0.001 0.010 0.003 2.495 0.003
0.001 -0.008 7.391 -0.004 0.004 -0.001 0.003 2.496
-0.013 -0.001 -0.004 7.379 -0.005 0.006 0.001 0.002
-0.007 0.010 0.004 -0.005 7.377 0.001 -0.005 -0.003
0.001 0.003 -0.000 0.001 0.001 0.001 -0.002 0.003
-0.001 -0.007 0.001 -0.003 -0.003 -0.001 0.005 -0.005
-0.001 -0.006 -0.001 0.000 -0.002 0.000 0.004 0.000
0.000 0.002 -0.006 -0.001 0.000 -0.002 -0.003 0.001
0.001 0.000 0.001 -0.005 -0.001 -0.000 -0.002 -0.002
-0.002 -0.010 -0.001 0.001 -0.003 0.000 0.006 0.000
0.001 0.003 -0.009 -0.001 0.001 -0.004 -0.004 0.001
0.001 0.001 0.002 -0.008 -0.002 0.000 -0.004 -0.003
total augmentation occupancy for first ion, spin component: 1
2.004 -0.000 -0.000 0.000 0.000 0.018 -0.001 -0.001 0.003 0.008 0.001 -0.000 0.016 0.103 -0.087 -0.008
-0.000 2.004 0.000 -0.000 -0.000 -0.001 0.019 0.003 -0.002 0.000 0.005 0.005 -0.070 0.016 0.103 0.044
-0.000 0.000 2.003 0.001 -0.001 -0.001 0.003 0.013 0.004 -0.002 0.001 -0.003 0.039 0.089 0.079 -0.022
0.000 -0.000 0.001 2.004 0.000 0.003 -0.002 0.004 0.017 -0.000 0.001 0.002 0.104 0.097 0.088 -0.062
0.000 -0.000 -0.001 0.000 2.003 0.008 0.000 -0.002 -0.000 0.016 0.005 0.001 -0.038 0.078 -0.051 0.025
0.018 -0.001 -0.001 0.003 0.008 0.101 -0.009 0.003 0.016 0.067 0.005 -0.003 -0.020 0.295 -0.237 0.008
-0.001 0.019 0.003 -0.002 0.000 -0.009 0.103 0.011 -0.008 0.016 0.043 0.000 -0.365 0.065 0.290 0.123
-0.001 0.003 0.013 0.004 -0.002 0.003 0.011 0.057 0.016 0.005 -0.007 -0.008 0.099 0.093 0.267 -0.024
0.003 -0.002 0.004 0.017 -0.000 0.016 -0.008 0.016 0.095 -0.001 0.023 -0.001 0.285 0.194 0.098 -0.083
0.008 0.000 -0.002 -0.000 0.016 0.067 0.016 0.005 -0.001 0.103 0.021 -0.005 -0.148 0.235 -0.209 0.055
0.001 0.005 0.001 0.001 0.005 0.005 0.043 -0.007 0.023 0.021 1.716 0.094 -0.070 0.087 0.005 0.034
-0.000 0.005 -0.003 0.002 0.001 -0.003 0.000 -0.008 -0.001 -0.005 0.094 0.012 -0.010 -0.039 -0.034 0.002
0.016 -0.070 0.039 0.104 -0.038 -0.020 -0.365 0.099 0.285 -0.148 -0.070 -0.010 3.950 0.323 -0.064 -1.301
0.103 0.016 0.089 0.097 0.078 0.295 0.065 0.093 0.194 0.235 0.087 -0.039 0.323 3.399 0.139 -0.090
-0.087 0.103 0.079 0.088 -0.051 -0.237 0.290 0.267 0.098 -0.209 0.005 -0.034 -0.064 0.139 3.924 0.051
-0.008 0.044 -0.022 -0.062 0.025 0.008 0.123 -0.024 -0.083 0.055 0.034 0.002 -1.301 -0.090 0.051 0.451
-0.062 -0.011 -0.053 -0.057 -0.048 -0.087 -0.023 -0.030 -0.055 -0.077 0.002 0.013 -0.089 -0.980 -0.033 0.025
0.052 -0.062 -0.048 -0.051 0.032 0.078 -0.085 -0.077 -0.021 0.070 0.028 0.012 0.051 -0.033 -1.212 -0.024
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.14920 12.14920 12.14920
Ewald 2397.54973 2357.90897 1818.70179 773.41435 -329.02088 -154.27270
Hartree 3634.46525 3750.60271 3245.67371 690.05175 -341.26920 -208.78738
E(xc) -383.56556 -384.16745 -384.28416 0.19106 0.10884 0.18563
Local -7076.52966 -7177.88030 -6129.52683 -1460.54320 675.70374 373.27053
n-local -109.06043 -112.37918 -114.00855 0.79825 2.46917 2.36589
augment 191.22771 193.01517 191.95098 -0.41560 -0.64908 -1.22283
Kinetic 1329.12280 1355.93108 1354.78375 -3.09253 -7.38370 -11.51930
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.6409517 -4.8197973 -4.5600979 0.4040745 -0.0411206 0.0198443
in kB -2.2031489 -2.2880504 -2.1647661 0.1918219 -0.0195207 0.0094205
external PRESSURE = -2.2186551 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.543E+00 -.350E+02 -.963E+02 0.230E+01 0.347E+02 0.100E+03 -.175E+01 0.322E+00 -.405E+01 0.849E-03 0.403E-02 -.270E-02
-.754E+02 -.134E+02 0.449E+02 0.869E+02 -.749E+01 -.439E+02 -.115E+02 0.209E+02 -.106E+01 -.140E-02 0.213E-03 -.204E-02
0.230E+03 0.763E+02 0.118E+02 -.225E+03 -.739E+02 -.271E+02 -.505E+01 -.243E+01 0.153E+02 0.390E-03 0.914E-03 -.839E-03
-.795E+02 0.200E+03 0.808E+02 0.721E+02 -.202E+03 -.680E+02 0.744E+01 0.255E+01 -.127E+02 -.435E-03 0.568E-03 -.114E-02
-.141E+03 -.164E+03 -.161E+02 0.142E+03 0.166E+03 0.166E+02 -.143E+01 -.217E+01 -.446E+00 -.822E-03 -.309E-03 -.163E-03
0.360E+02 -.637E+02 0.205E+03 -.370E+02 0.644E+02 -.208E+03 0.976E+00 -.612E+00 0.241E+01 0.383E-03 -.116E-02 -.408E-03
-.462E+02 -.915E+02 -.166E+03 0.463E+02 0.914E+02 0.166E+03 -.183E+00 0.148E+00 0.376E+00 -.158E-03 0.126E-02 0.462E-03
-.202E+03 -.998E+02 -.766E+02 0.202E+03 0.100E+03 0.764E+02 -.227E+00 -.253E+00 0.165E+00 -.513E-03 0.188E-02 0.364E-03
-.456E+02 0.818E+02 -.231E+03 0.457E+02 -.818E+02 0.231E+03 -.108E+00 -.233E-01 -.176E+00 0.228E-03 0.107E-02 0.119E-02
0.134E+03 0.239E+03 -.755E+02 -.135E+03 -.242E+03 0.764E+02 0.483E+00 0.300E+01 -.891E+00 0.190E-03 -.177E-03 -.536E-03
0.254E+03 -.912E+02 -.803E+02 -.256E+03 0.928E+02 0.814E+02 0.238E+01 -.163E+01 -.108E+01 0.856E-03 0.100E-02 -.132E-03
-.244E+03 0.127E+03 0.461E+02 0.247E+03 -.127E+03 -.467E+02 -.309E+01 0.515E+00 0.621E+00 0.104E-03 -.303E-03 -.136E-02
0.514E+02 0.156E+03 0.233E+03 -.525E+02 -.157E+03 -.236E+03 0.110E+01 0.110E+01 0.289E+01 -.316E-03 0.116E-02 -.165E-03
-.386E+02 -.270E+02 -.569E+02 0.399E+02 0.265E+02 0.622E+02 -.129E+01 0.474E+00 -.534E+01 -.241E-03 0.287E-04 -.624E-03
-.763E+02 -.189E+02 0.330E+02 0.810E+02 0.186E+02 -.358E+02 -.470E+01 0.350E+00 0.279E+01 -.456E-03 -.550E-04 0.149E-03
0.305E+01 -.809E+02 0.723E+01 -.495E+01 0.857E+02 -.796E+01 0.189E+01 -.482E+01 0.747E+00 0.771E-04 -.545E-03 -.812E-04
0.283E+02 -.687E+02 0.400E+02 -.301E+02 0.735E+02 -.409E+02 0.183E+01 -.481E+01 0.871E+00 0.283E-03 -.656E-03 0.258E-04
0.492E+02 0.215E+02 0.492E+02 -.534E+02 -.251E+02 -.500E+02 0.417E+01 0.357E+01 0.791E+00 0.614E-03 0.477E-03 0.102E-03
-.419E+02 0.185E+01 0.733E+02 0.457E+02 -.286E+01 -.771E+02 -.376E+01 0.104E+01 0.382E+01 -.640E-03 -.381E-05 0.530E-03
0.986E+02 -.234E+02 0.842E+02 -.105E+03 0.223E+02 -.892E+02 0.624E+01 0.110E+01 0.501E+01 0.676E-04 0.248E-03 -.360E-03
0.403E+02 -.221E+02 -.324E+02 -.456E+02 0.208E+02 0.371E+02 0.538E+01 0.129E+01 -.470E+01 0.127E-03 0.860E-04 -.465E-03
-.817E+02 0.295E+02 -.116E+01 0.851E+02 -.335E+02 -.404E+00 -.338E+01 0.400E+01 0.157E+01 0.202E-03 0.378E-04 -.903E-04
-.396E+02 -.600E+02 0.195E+02 0.396E+02 0.638E+02 -.236E+02 -.905E-02 -.375E+01 0.407E+01 -.546E-04 0.329E-03 -.194E-03
-.560E+02 -.429E+02 -.635E+02 0.583E+02 0.452E+02 0.677E+02 -.230E+01 -.230E+01 -.429E+01 -.293E-04 0.214E-03 0.706E-04
-.347E+02 -.102E+02 -.850E+02 0.372E+02 0.121E+02 0.894E+02 -.249E+01 -.184E+01 -.442E+01 -.628E-04 0.734E-04 0.312E-04
-.456E+02 0.701E+02 -.288E+02 0.483E+02 -.746E+02 0.273E+02 -.272E+01 0.448E+01 0.155E+01 0.751E-04 0.767E-04 0.191E-03
0.467E+02 0.297E+02 -.668E+02 -.517E+02 -.313E+02 0.684E+02 0.501E+01 0.161E+01 -.156E+01 0.826E-04 0.183E-03 0.204E-03
0.301E+02 -.762E+02 -.604E+02 -.331E+02 0.804E+02 0.621E+02 0.303E+01 -.424E+01 -.170E+01 0.867E-04 0.120E-03 -.144E-04
-.157E+02 0.851E+02 0.179E+01 0.200E+02 -.882E+02 -.352E+01 -.431E+01 0.313E+01 0.172E+01 0.174E-04 -.974E-06 -.820E-04
0.287E+02 0.446E+02 -.790E+02 -.292E+02 -.452E+02 0.842E+02 0.458E+00 0.628E+00 -.521E+01 -.338E-04 -.618E-04 0.126E-03
0.745E+02 0.586E+02 0.183E+02 -.790E+02 -.607E+02 -.205E+02 0.443E+01 0.209E+01 0.221E+01 -.124E-04 -.826E-04 -.368E-04
0.918E+02 0.500E+01 0.186E+02 -.965E+02 -.638E+01 -.208E+02 0.469E+01 0.137E+01 0.225E+01 -.853E-04 0.101E-03 -.563E-04
0.446E+02 -.767E+02 -.109E+01 -.437E+02 0.821E+02 -.268E+00 -.939E+00 -.533E+01 0.136E+01 0.146E-03 0.212E-03 0.108E-04
0.486E+02 -.104E+02 -.800E+02 -.494E+02 0.102E+02 0.852E+02 0.723E+00 0.191E+00 -.523E+01 0.328E-04 0.171E-03 0.168E-03
-.735E+02 0.122E+02 -.405E+02 0.758E+02 -.103E+02 0.451E+02 -.236E+01 -.189E+01 -.464E+01 0.136E-03 0.811E-04 -.759E-04
-.480E+02 0.839E+02 0.796E+01 0.491E+02 -.892E+02 -.818E+01 -.112E+01 0.525E+01 0.209E+00 0.837E-04 -.203E-04 -.145E-03
-.694E+02 -.575E+01 0.612E+02 0.719E+02 0.809E+01 -.653E+02 -.252E+01 -.233E+01 0.411E+01 0.127E-04 0.732E-04 -.267E-03
-.194E+02 0.718E-01 0.910E+02 0.215E+02 0.208E+01 -.954E+02 -.214E+01 -.214E+01 0.439E+01 0.456E-04 0.250E-03 -.972E-04
0.712E+02 0.216E+02 0.510E+02 -.767E+02 -.206E+02 -.511E+02 0.549E+01 -.101E+01 0.968E-01 0.260E-03 0.165E-03 -.138E-03
-.530E+00 0.889E+02 0.371E+02 0.111E+01 -.943E+02 -.375E+02 -.583E+00 0.532E+01 0.402E+00 0.185E-04 0.429E-04 -.617E-04
0.140E+03 -.349E+03 0.135E+03 -.116E+03 0.373E+03 -.120E+03 -.239E+02 -.241E+02 -.142E+02 0.612E-02 0.278E-02 0.140E-02
-----------------------------------------------------------------------------------------------
0.261E+02 0.132E+01 0.120E+02 0.711E-13 -.171E-12 0.142E-13 -.261E+02 -.135E+01 -.120E+02 0.622E-02 0.145E-01 -.725E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.61667 7.75088 8.01230 0.006239 0.005115 0.008468
9.44645 10.78512 5.62208 0.008898 -0.005604 0.008629
5.72401 6.99418 8.25876 0.001544 -0.007453 0.000965
8.49689 6.24963 6.93564 0.002760 0.003468 -0.002536
10.34904 11.84675 6.02539 -0.004969 0.001598 -0.000028
8.89487 10.96969 4.29192 0.008453 -0.000972 -0.018273
8.78538 8.44079 9.73613 0.000333 0.002914 0.005225
10.18069 8.95195 9.37828 -0.001999 0.009299 -0.000019
8.81249 7.36644 10.82442 0.000389 -0.002089 0.008671
5.55202 5.60978 8.66143 -0.009862 -0.002270 0.001983
4.65637 7.85973 8.72996 0.004236 -0.006982 0.006560
9.93351 6.03696 6.95199 -0.006759 -0.002252 -0.013473
7.88365 5.76077 5.71312 -0.008679 0.007436 -0.005744
10.59724 11.74518 7.09264 0.010703 -0.006303 -0.010744
11.29273 11.77841 5.45755 -0.001360 0.021972 -0.011024
9.94155 12.87126 5.86393 -0.009260 -0.002189 0.012762
8.50655 11.99858 4.11125 -0.010542 -0.016034 -0.004706
8.06652 10.26223 4.13961 0.029881 -0.013862 -0.021701
9.65840 10.76722 3.52138 0.013586 0.021611 -0.001026
6.37254 9.31393 6.44632 0.016794 -0.000491 -0.007391
8.68066 10.64743 6.28938 0.009256 -0.012512 -0.005294
10.84661 8.13468 9.06389 0.008124 0.015324 -0.002159
10.16944 9.69817 8.57091 -0.011374 0.004011 0.001982
10.64473 9.41989 10.26461 0.000252 0.012848 -0.002547
9.32378 7.75062 11.72453 -0.002221 -0.003758 0.010547
9.36078 6.46843 10.49899 0.004376 0.000540 0.007263
7.80262 7.05013 11.12609 0.002877 -0.004877 0.007177
8.17005 9.29034 10.07713 0.000844 -0.001289 0.000680
6.40511 5.00305 8.32345 -0.004484 -0.010615 -0.005665
5.45641 5.48551 9.76259 -0.008249 -0.008846 0.001122
4.63512 5.18447 8.20816 -0.010782 -0.002414 0.001980
3.69162 7.57232 8.26709 -0.004599 -0.009442 0.006344
4.85438 8.90750 8.45786 0.002010 -0.006833 -0.000792
4.51070 7.81470 9.83159 0.003152 -0.002039 0.004184
10.38253 6.42224 7.87795 -0.005011 -0.010095 0.008287
10.16031 4.95286 6.90506 -0.007545 0.005963 -0.014485
10.45368 6.51883 6.09760 0.002997 0.010117 0.009989
8.33364 6.20823 4.80167 -0.027640 0.011727 -0.001806
6.80402 5.97194 5.70348 -0.011669 -0.001916 0.012110
8.01075 4.66236 5.63255 -0.004048 0.008854 -0.007819
7.12457 9.47037 7.04595 0.013345 -0.001661 0.012303
-----------------------------------------------------------------------------------
total drift: 0.012959 -0.015030 0.027380
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -214.8890345754 eV
energy without entropy= -214.9148575926 energy(sigma->0) = -214.89764225
d Force = 0.9565672E-03[ 0.881E-03, 0.103E-02] d Energy = 0.9729396E-03-0.164E-04
d Force =-0.6409980E+00[-0.637E+00,-0.645E+00] d Ewald =-0.6409999E+00 0.189E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.481E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 19.1555
eigenvalue spectrum of G is 76.8346 76.8346 42.2120 42.2120 15.1311 15.1311 4.2679 4.2679 2.3813 2.3813
0.2081 1.5008 1.5008 1.2347 1.2347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1835185E-02 (-0.1888548E+00)
number of electron 97.9999980 magnetization
augmentation part 10.2468673 magnetization
free energy = -0.214890868624E+03 energy without entropy= -0.214916728674E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 2) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1853181E-02 (-0.2695442E-02)
number of electron 97.9999980 magnetization
augmentation part 10.2469703 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2515
1.2515
free energy = -0.214892721805E+03 energy without entropy= -0.214918419234E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 3) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.4658651E-03 (-0.1109296E-02)
number of electron 97.9999980 magnetization
augmentation part 10.2460733 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9790
1.6292 0.3287
free energy = -0.214893187670E+03 energy without entropy= -0.214919889888E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 4) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.7979433E-03 (-0.1143697E-02)
number of electron 97.9999980 magnetization
augmentation part 10.2465812 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2052
2.3899 0.9797 0.2460
free energy = -0.214892389727E+03 energy without entropy= -0.214918185752E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 5) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1868762E-03 (-0.3936151E-04)
number of electron 97.9999980 magnetization
augmentation part 10.2465356 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1996
2.3812 1.0850 1.0850 0.2471
free energy = -0.214892576603E+03 energy without entropy= -0.214918419119E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 6) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.4515334E-05 (-0.6414580E-05)
number of electron 97.9999980 magnetization
augmentation part 10.2465356 magnetization
free energy = -0.214892581118E+03 energy without entropy= -0.214918400354E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.5451 2 -72.0089 3 -72.2733 4 -72.3803 5 -58.1265
6 -58.0816 7 -58.6010 8 -58.1108 9 -58.1948 10 -58.3494
11 -58.3983 12 -58.4671 13 -58.3972 14 -41.0793 15 -40.8798
16 -40.7069 17 -40.6839 18 -41.0023 19 -40.8401 20 -43.6117
21 -41.8778 22 -41.3937 23 -41.3367 24 -41.3280 25 -41.3916
26 -41.4394 27 -41.4752 28 -41.5620 29 -41.1955 30 -40.9524
31 -41.0113 32 -41.0443 33 -41.2784 34 -40.9784 35 -41.4559
36 -41.0997 37 -40.9711 38 -40.9634 39 -41.2747 40 -41.0487
41 -79.2489
E-fermi : -3.9685 XC(G=0): -1.3408 alpha+bet : -0.6947
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3788 2.00000
2 -25.1670 2.00000
3 -25.0511 2.00000
4 -24.9715 2.00000
5 -24.9479 2.00000
6 -22.8774 2.00000
7 -21.4823 2.00000
8 -21.4268 2.00000
9 -21.1844 2.00000
10 -19.1210 2.00000
11 -16.7812 2.00000
12 -16.7013 2.00000
13 -16.6266 2.00000
14 -16.4604 2.00000
15 -14.5925 2.00000
16 -14.4904 2.00000
17 -14.1202 2.00000
18 -13.8782 2.00000
19 -12.0539 2.00000
20 -11.1961 2.00000
21 -10.9060 2.00000
22 -10.7577 2.00000
23 -10.5314 2.00000
24 -10.3641 2.00000
25 -10.2432 2.00000
26 -10.1961 2.00000
27 -10.1145 2.00000
28 -10.0581 2.00000
29 -9.9138 2.00000
30 -9.8839 2.00000
31 -9.5736 2.00000
32 -9.0500 2.00000
33 -8.7598 2.00000
34 -8.6979 2.00000
35 -8.6773 2.00000
36 -8.5060 2.00000
37 -8.3149 2.00000
38 -8.1897 2.00000
39 -8.1126 2.00000
40 -7.9992 2.00000
41 -7.9410 2.00000
42 -7.8709 2.00000
43 -7.2140 2.00000
44 -6.8378 2.00000
45 -6.4197 2.00000
46 -6.0435 2.00000
47 -4.4073 2.00814
48 -4.1392 2.00496
49 -4.1312 1.98690
50 -1.0238 -0.00000
51 -0.3260 -0.00000
52 -0.1533 -0.00000
53 0.0914 -0.00000
54 0.2085 -0.00000
55 0.3198 -0.00000
56 0.4073 -0.00000
57 0.6079 -0.00000
58 0.6814 -0.00000
59 0.7576 -0.00000
60 0.7958 -0.00000
61 0.8392 -0.00000
62 0.8884 -0.00000
63 1.0449 -0.00000
64 1.0960 -0.00000
65 1.0983 -0.00000
66 1.1537 -0.00000
67 1.2295 -0.00000
68 1.2943 -0.00000
69 1.3347 -0.00000
70 1.4126 0.00000
71 1.4706 0.00000
72 1.5571 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-24.683 0.011 -0.002 0.028 0.016 7.379 -0.005 0.001
0.011 -24.705 0.016 0.002 -0.021 -0.005 7.389 -0.008
-0.002 0.016 -24.709 0.008 -0.009 0.001 -0.008 7.391
0.028 0.002 0.008 -24.684 0.012 -0.013 -0.001 -0.004
0.016 -0.021 -0.009 0.012 -24.681 -0.007 0.010 0.004
7.379 -0.005 0.001 -0.013 -0.007 2.499 0.002 -0.001
-0.005 7.389 -0.008 -0.001 0.010 0.002 2.495 0.003
0.001 -0.008 7.391 -0.004 0.004 -0.001 0.003 2.496
-0.013 -0.001 -0.004 7.379 -0.005 0.006 0.001 0.002
-0.007 0.010 0.004 -0.005 7.378 0.001 -0.005 -0.003
0.001 0.003 0.000 0.001 0.001 0.001 -0.002 0.003
-0.001 -0.007 0.001 -0.003 -0.003 -0.001 0.005 -0.005
-0.001 -0.006 -0.001 0.000 -0.002 0.000 0.004 0.000
0.000 0.002 -0.006 -0.001 0.000 -0.002 -0.003 0.001
0.001 0.000 0.001 -0.005 -0.001 -0.000 -0.002 -0.002
-0.002 -0.010 -0.001 0.001 -0.003 0.000 0.006 0.000
0.001 0.003 -0.009 -0.001 0.001 -0.004 -0.004 0.001
0.001 0.001 0.002 -0.008 -0.003 0.000 -0.004 -0.003
total augmentation occupancy for first ion, spin component: 1
2.004 -0.000 -0.000 0.000 0.000 0.018 -0.001 -0.001 0.003 0.008 0.001 -0.000 0.016 0.102 -0.087 -0.008
-0.000 2.004 0.000 -0.000 -0.000 -0.001 0.019 0.003 -0.002 0.000 0.005 0.005 -0.071 0.016 0.103 0.045
-0.000 0.000 2.003 0.001 -0.001 -0.001 0.003 0.013 0.004 -0.002 0.001 -0.003 0.038 0.089 0.078 -0.022
0.000 -0.000 0.001 2.004 0.000 0.003 -0.002 0.004 0.017 -0.000 0.001 0.002 0.103 0.098 0.087 -0.062
0.000 -0.000 -0.001 0.000 2.003 0.008 0.000 -0.002 -0.000 0.016 0.005 0.001 -0.039 0.078 -0.051 0.026
0.018 -0.001 -0.001 0.003 0.008 0.101 -0.009 0.003 0.016 0.066 0.005 -0.003 -0.019 0.293 -0.237 0.008
-0.001 0.019 0.003 -0.002 0.000 -0.009 0.103 0.011 -0.008 0.016 0.043 0.000 -0.366 0.066 0.289 0.123
-0.001 0.003 0.013 0.004 -0.002 0.003 0.011 0.057 0.016 0.005 -0.007 -0.008 0.099 0.094 0.267 -0.024
0.003 -0.002 0.004 0.017 -0.000 0.016 -0.008 0.016 0.095 -0.001 0.023 -0.001 0.284 0.195 0.097 -0.083
0.008 0.000 -0.002 -0.000 0.016 0.066 0.016 0.005 -0.001 0.103 0.021 -0.005 -0.149 0.235 -0.209 0.055
0.001 0.005 0.001 0.001 0.005 0.005 0.043 -0.007 0.023 0.021 1.716 0.094 -0.069 0.087 0.006 0.034
-0.000 0.005 -0.003 0.002 0.001 -0.003 0.000 -0.008 -0.001 -0.005 0.094 0.012 -0.010 -0.039 -0.034 0.002
0.016 -0.071 0.038 0.103 -0.039 -0.019 -0.366 0.099 0.284 -0.149 -0.069 -0.010 3.952 0.323 -0.060 -1.302
0.102 0.016 0.089 0.098 0.078 0.293 0.066 0.094 0.195 0.235 0.087 -0.039 0.323 3.400 0.139 -0.089
-0.087 0.103 0.078 0.087 -0.051 -0.237 0.289 0.267 0.097 -0.209 0.006 -0.034 -0.060 0.139 3.918 0.050
-0.008 0.045 -0.022 -0.062 0.026 0.008 0.123 -0.024 -0.083 0.055 0.034 0.002 -1.302 -0.089 0.050 0.451
-0.062 -0.011 -0.053 -0.058 -0.048 -0.087 -0.023 -0.030 -0.055 -0.077 0.002 0.013 -0.089 -0.980 -0.033 0.025
0.052 -0.062 -0.047 -0.051 0.032 0.078 -0.085 -0.077 -0.021 0.070 0.028 0.011 0.049 -0.033 -1.210 -0.023
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.14920 12.14920 12.14920
Ewald 2391.38879 2356.05383 1822.50890 776.81368 -326.59955 -157.12625
Hartree 3629.19224 3748.56354 3248.74224 693.06474 -338.96627 -211.04476
E(xc) -383.54966 -384.14783 -384.26301 0.19047 0.10742 0.18414
Local -7065.14397 -7174.00799 -6136.39113 -1466.96718 670.88348 378.32384
n-local -109.04922 -112.31704 -113.93111 0.81998 2.46716 2.35748
augment 191.22746 193.01456 191.94399 -0.41476 -0.64523 -1.22058
Kinetic 1329.09118 1355.80712 1354.60097 -3.11028 -7.27892 -11.43773
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.6939626 -4.8846010 -4.6399486 0.3966557 -0.0319035 0.0361506
in kB -2.2283142 -2.3188139 -2.2026727 0.1883001 -0.0151452 0.0171614
external PRESSURE = -2.2499336 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.244E-01 -.347E+02 -.969E+02 0.175E+01 0.344E+02 0.101E+03 -.175E+01 0.327E+00 -.405E+01 -.105E-01 -.140E-01 -.845E-03
-.756E+02 -.128E+02 0.448E+02 0.871E+02 -.813E+01 -.437E+02 -.116E+02 0.209E+02 -.106E+01 0.981E-02 0.362E-02 -.839E-02
0.230E+03 0.761E+02 0.123E+02 -.225E+03 -.736E+02 -.276E+02 -.502E+01 -.244E+01 0.153E+02 -.121E-02 -.491E-02 -.262E-03
-.793E+02 0.200E+03 0.802E+02 0.719E+02 -.203E+03 -.674E+02 0.745E+01 0.268E+01 -.128E+02 -.708E-02 -.361E-02 0.197E-02
-.140E+03 -.164E+03 -.163E+02 0.142E+03 0.166E+03 0.168E+02 -.141E+01 -.217E+01 -.455E+00 0.733E-02 0.739E-02 -.225E-02
0.359E+02 -.635E+02 0.205E+03 -.369E+02 0.641E+02 -.207E+03 0.976E+00 -.616E+00 0.240E+01 0.509E-02 0.500E-04 -.139E-01
-.459E+02 -.912E+02 -.166E+03 0.461E+02 0.910E+02 0.166E+03 -.178E+00 0.152E+00 0.368E+00 -.455E-02 0.721E-03 0.143E-02
-.202E+03 -.100E+03 -.765E+02 0.202E+03 0.100E+03 0.763E+02 -.227E+00 -.256E+00 0.164E+00 -.561E-02 0.173E-02 0.115E-02
-.459E+02 0.817E+02 -.231E+03 0.460E+02 -.817E+02 0.231E+03 -.104E+00 -.188E-01 -.175E+00 -.101E-02 0.333E-02 0.263E-02
0.134E+03 0.239E+03 -.754E+02 -.134E+03 -.242E+03 0.763E+02 0.477E+00 0.300E+01 -.894E+00 0.908E-03 0.542E-02 -.146E-02
0.254E+03 -.911E+02 -.804E+02 -.256E+03 0.927E+02 0.815E+02 0.238E+01 -.163E+01 -.109E+01 0.163E-02 -.793E-02 0.203E-02
-.244E+03 0.127E+03 0.464E+02 0.247E+03 -.127E+03 -.471E+02 -.308E+01 0.509E+00 0.642E+00 -.525E-02 -.200E-02 -.312E-02
0.516E+02 0.155E+03 0.233E+03 -.527E+02 -.157E+03 -.236E+03 0.110E+01 0.108E+01 0.290E+01 -.352E-02 0.405E-02 0.419E-02
-.391E+02 -.266E+02 -.567E+02 0.404E+02 0.261E+02 0.620E+02 -.133E+01 0.505E+00 -.532E+01 0.887E-03 0.806E-03 0.121E-02
-.760E+02 -.194E+02 0.333E+02 0.807E+02 0.192E+02 -.361E+02 -.467E+01 0.304E+00 0.282E+01 0.897E-03 0.710E-03 -.523E-03
0.348E+01 -.808E+02 0.669E+01 -.540E+01 0.856E+02 -.738E+01 0.192E+01 -.480E+01 0.701E+00 0.929E-03 0.133E-02 -.556E-03
0.289E+02 -.684E+02 0.398E+02 -.308E+02 0.732E+02 -.407E+02 0.188E+01 -.479E+01 0.855E+00 0.173E-03 0.131E-02 -.193E-02
0.486E+02 0.221E+02 0.494E+02 -.527E+02 -.257E+02 -.502E+02 0.411E+01 0.361E+01 0.821E+00 -.143E-02 -.134E-02 -.175E-02
-.422E+02 0.123E+01 0.731E+02 0.460E+02 -.218E+01 -.769E+02 -.378E+01 0.973E+00 0.381E+01 0.196E-03 -.123E-03 -.137E-02
0.986E+02 -.238E+02 0.841E+02 -.105E+03 0.227E+02 -.892E+02 0.624E+01 0.107E+01 0.501E+01 -.204E-02 -.158E-02 -.582E-03
0.403E+02 -.218E+02 -.323E+02 -.457E+02 0.205E+02 0.370E+02 0.539E+01 0.130E+01 -.469E+01 -.291E-02 -.125E-02 0.295E-02
-.817E+02 0.294E+02 -.114E+01 0.851E+02 -.333E+02 -.425E+00 -.339E+01 0.400E+01 0.156E+01 0.684E-04 -.973E-03 -.215E-03
-.394E+02 -.600E+02 0.196E+02 0.394E+02 0.638E+02 -.237E+02 0.952E-02 -.374E+01 0.408E+01 -.593E-03 -.368E-03 0.809E-03
-.560E+02 -.431E+02 -.633E+02 0.583E+02 0.454E+02 0.676E+02 -.230E+01 -.231E+01 -.428E+01 -.399E-03 0.246E-03 0.823E-03
-.349E+02 -.104E+02 -.849E+02 0.374E+02 0.122E+02 0.893E+02 -.250E+01 -.185E+01 -.441E+01 -.823E-03 -.225E-03 -.755E-03
-.457E+02 0.700E+02 -.288E+02 0.484E+02 -.745E+02 0.272E+02 -.272E+01 0.448E+01 0.155E+01 -.366E-03 0.465E-03 0.280E-03
0.466E+02 0.297E+02 -.668E+02 -.516E+02 -.313E+02 0.684E+02 0.500E+01 0.161E+01 -.158E+01 0.102E-03 0.586E-03 -.251E-03
0.303E+02 -.761E+02 -.604E+02 -.333E+02 0.804E+02 0.621E+02 0.304E+01 -.423E+01 -.170E+01 -.365E-04 -.947E-03 -.690E-04
-.158E+02 0.851E+02 0.181E+01 0.201E+02 -.882E+02 -.354E+01 -.432E+01 0.312E+01 0.173E+01 -.881E-03 0.153E-02 0.609E-04
0.286E+02 0.446E+02 -.790E+02 -.291E+02 -.453E+02 0.842E+02 0.456E+00 0.630E+00 -.522E+01 0.175E-04 0.827E-03 -.138E-02
0.745E+02 0.587E+02 0.183E+02 -.789E+02 -.608E+02 -.205E+02 0.443E+01 0.210E+01 0.221E+01 0.113E-02 0.122E-02 0.439E-03
0.918E+02 0.502E+01 0.185E+02 -.965E+02 -.640E+01 -.207E+02 0.469E+01 0.137E+01 0.225E+01 0.104E-02 -.620E-03 0.622E-03
0.446E+02 -.767E+02 -.109E+01 -.437E+02 0.821E+02 -.265E+00 -.932E+00 -.533E+01 0.136E+01 0.198E-03 -.632E-03 0.284E-03
0.486E+02 -.103E+02 -.800E+02 -.493E+02 0.101E+02 0.852E+02 0.718E+00 0.197E+00 -.523E+01 0.305E-03 -.712E-03 -.858E-03
-.735E+02 0.124E+02 -.405E+02 0.758E+02 -.105E+02 0.452E+02 -.236E+01 -.187E+01 -.463E+01 -.497E-03 -.611E-04 0.485E-04
-.480E+02 0.839E+02 0.832E+01 0.491E+02 -.891E+02 -.857E+01 -.113E+01 0.525E+01 0.235E+00 -.668E-03 0.160E-03 -.236E-03
-.692E+02 -.598E+01 0.612E+02 0.718E+02 0.835E+01 -.653E+02 -.251E+01 -.236E+01 0.411E+01 -.731E-03 -.735E-03 -.528E-04
-.192E+02 -.248E+00 0.910E+02 0.214E+02 0.243E+01 -.954E+02 -.213E+01 -.217E+01 0.439E+01 -.652E-03 -.115E-03 0.909E-03
0.713E+02 0.217E+02 0.509E+02 -.768E+02 -.207E+02 -.510E+02 0.549E+01 -.100E+01 0.818E-01 0.966E-03 0.405E-03 0.811E-03
-.595E+00 0.888E+02 0.374E+02 0.118E+01 -.941E+02 -.379E+02 -.591E+00 0.532E+01 0.427E+00 -.324E-03 0.856E-03 0.579E-03
0.139E+03 -.349E+03 0.135E+03 -.115E+03 0.373E+03 -.120E+03 -.240E+02 -.240E+02 -.142E+02 0.758E-02 -.958E-02 0.138E-01
-----------------------------------------------------------------------------------------------
0.263E+02 0.116E+01 0.121E+02 0.199E-12 -.114E-12 -.242E-12 -.263E+02 -.116E+01 -.120E+02 -.118E-01 -.149E-01 -.374E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.61497 7.74902 8.01504 0.007912 0.001210 0.012273
9.45280 10.78495 5.61899 0.020925 0.002056 -0.018667
5.72193 6.99181 8.25944 0.004205 -0.007473 0.001738
8.49382 6.24715 6.93761 0.005026 -0.002353 -0.017045
10.35159 11.84966 6.02282 0.008312 0.011716 0.003443
8.90254 10.96957 4.28787 0.004031 -0.008567 -0.025869
8.78201 8.43970 9.73927 0.007125 -0.001606 0.006076
10.17542 8.95412 9.37829 -0.000186 0.007120 0.002305
8.81358 7.36681 10.82911 0.002791 0.001327 0.005020
5.55206 5.60704 8.66206 -0.007657 -0.005901 -0.004789
4.65446 7.85612 8.73281 -0.002721 -0.005743 0.004263
9.93081 6.03585 6.94932 -0.000442 0.002898 0.006978
7.87968 5.76296 5.71322 -0.019147 0.001478 0.004026
10.60812 11.74206 7.08796 0.007214 -0.001109 -0.023678
11.29227 11.79031 5.44748 -0.023740 0.020525 0.002862
9.93743 12.87366 5.87092 -0.003379 -0.020279 0.014024
8.50251 11.99504 4.11021 -0.003742 -0.030524 -0.002251
8.08293 10.25241 4.12938 0.043155 0.001574 -0.018160
9.67178 10.77936 3.51884 -0.004587 0.025212 0.015863
6.37641 9.31720 6.44867 0.022711 -0.000221 -0.003264
8.68678 10.64564 6.28530 0.000589 -0.013847 0.002212
10.84317 8.13806 9.06428 0.005584 0.016600 -0.001428
10.16048 9.69861 8.56935 -0.010482 0.004659 0.002849
10.63962 9.42527 10.26289 -0.000443 0.011603 -0.004465
9.32680 7.75353 11.72716 -0.003831 -0.004365 0.009119
9.36268 6.46912 10.50397 0.002814 0.002685 0.006461
7.80518 7.04929 11.13442 0.002553 -0.003933 0.004540
8.16491 9.28794 10.07990 -0.000470 0.002709 0.003240
6.40622 5.00187 8.32347 -0.009461 -0.009719 -0.003307
5.45703 5.48259 9.76315 -0.007931 -0.009089 0.004014
4.63558 5.18020 8.20914 -0.009089 -0.000330 0.002262
3.68915 7.56846 8.27081 -0.000447 -0.007779 0.008240
4.85129 8.90428 8.46142 0.001745 -0.006259 -0.000959
4.51000 7.80994 9.83461 0.003776 -0.001459 0.003354
10.38179 6.41719 7.87654 -0.009914 -0.013526 -0.003238
10.15837 4.95220 6.89699 -0.008756 0.005708 -0.014607
10.44858 6.52202 6.09604 0.003963 0.011664 0.008447
8.32721 6.21536 4.80320 -0.025010 0.013934 -0.004558
6.79942 5.97203 5.70646 -0.006451 -0.002918 0.011321
8.00874 4.66499 5.62745 -0.004059 0.015344 -0.006241
7.12894 9.47016 7.04877 0.007514 -0.003022 0.007595
-----------------------------------------------------------------------------------
total drift: 0.020996 -0.014718 0.027357
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -214.8925811183 eV
energy without entropy= -214.9184003541 energy(sigma->0) = -214.90118753
d Force = 0.3567565E-02[ 0.337E-02, 0.377E-02] d Energy = 0.3546543E-02 0.210E-04
d Force = 0.4208943E+01[ 0.426E+01, 0.416E+01] d Ewald = 0.4208968E+01-0.251E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.672E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 19.4447
eigenvalue spectrum of G is 78.9694 78.9694 44.0467 44.0467 13.3111 13.3111 4.1221 4.1221 2.1589 2.1589
1.4270 1.4270 1.2138 1.2138 1.1723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1811921E-02 (-0.6102422E-01)
number of electron 97.9999987 magnetization
augmentation part 10.2472533 magnetization
free energy = -0.214894388524E+03 energy without entropy= -0.214920165591E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 2) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.5574105E-03 (-0.8497289E-03)
number of electron 97.9999987 magnetization
augmentation part 10.2472062 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4775
1.4775
free energy = -0.214894945935E+03 energy without entropy= -0.214920761439E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 3) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1170068E-03 (-0.7509736E-04)
number of electron 97.9999987 magnetization
augmentation part 10.2471617 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1271
1.8243 0.4299
free energy = -0.214895062941E+03 energy without entropy= -0.214920839920E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 4) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1179446E-03 (-0.1839086E-03)
number of electron 97.9999987 magnetization
augmentation part 10.2467157 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2079
2.4488 0.9270 0.2478
free energy = -0.214894944997E+03 energy without entropy= -0.214920917382E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 5) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.4653775E-05 (-0.4935044E-04)
number of electron 97.9999987 magnetization
augmentation part 10.2468829 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1990
2.4398 1.0528 1.0528 0.2504
free energy = -0.214894940343E+03 energy without entropy= -0.214920752461E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 6) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1106995E-04 (-0.2551772E-05)
number of electron 97.9999987 magnetization
augmentation part 10.2469826 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1485
2.4503 0.2504 1.1454 1.1454 0.7508
free energy = -0.214894951413E+03 energy without entropy= -0.214920745609E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 7) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.2108616E-05 (-0.2847751E-06)
number of electron 97.9999987 magnetization
augmentation part 10.2469826 magnetization
free energy = -0.214894953522E+03 energy without entropy= -0.214920751121E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.5445 2 -72.0077 3 -72.2718 4 -72.3782 5 -58.1244
6 -58.0804 7 -58.6008 8 -58.1092 9 -58.1947 10 -58.3483
11 -58.3970 12 -58.4653 13 -58.3955 14 -41.0793 15 -40.8884
16 -40.7122 17 -40.6877 18 -41.0105 19 -40.8536 20 -43.6135
21 -41.8705 22 -41.3915 23 -41.3376 24 -41.3277 25 -41.3930
26 -41.4386 27 -41.4747 28 -41.5610 29 -41.1964 30 -40.9494
31 -41.0106 32 -41.0460 33 -41.2780 34 -40.9802 35 -41.4553
36 -41.1014 37 -40.9677 38 -40.9585 39 -41.2745 40 -41.0506
41 -79.2489
E-fermi : -3.9663 XC(G=0): -1.3383 alpha+bet : -0.6947
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3783 2.00000
2 -25.1663 2.00000
3 -25.0504 2.00000
4 -24.9708 2.00000
5 -24.9473 2.00000
6 -22.8781 2.00000
7 -21.4813 2.00000
8 -21.4272 2.00000
9 -21.1833 2.00000
10 -19.1204 2.00000
11 -16.7808 2.00000
12 -16.7006 2.00000
13 -16.6272 2.00000
14 -16.4666 2.00000
15 -14.5915 2.00000
16 -14.4953 2.00000
17 -14.1190 2.00000
18 -13.8782 2.00000
19 -12.0533 2.00000
20 -11.1980 2.00000
21 -10.9054 2.00000
22 -10.7590 2.00000
23 -10.5321 2.00000
24 -10.3636 2.00000
25 -10.2425 2.00000
26 -10.1953 2.00000
27 -10.1140 2.00000
28 -10.0560 2.00000
29 -9.9148 2.00000
30 -9.8871 2.00000
31 -9.5735 2.00000
32 -9.0490 2.00000
33 -8.7599 2.00000
34 -8.6977 2.00000
35 -8.6758 2.00000
36 -8.5095 2.00000
37 -8.3148 2.00000
38 -8.1889 2.00000
39 -8.1136 2.00000
40 -8.0017 2.00000
41 -7.9431 2.00000
42 -7.8772 2.00000
43 -7.2116 2.00000
44 -6.8379 2.00000
45 -6.4183 2.00000
46 -6.0443 2.00000
47 -4.4058 2.00803
48 -4.1376 2.00604
49 -4.1287 1.98593
50 -1.0230 -0.00000
51 -0.3259 -0.00000
52 -0.1545 -0.00000
53 0.0910 -0.00000
54 0.2090 -0.00000
55 0.3184 -0.00000
56 0.4063 -0.00000
57 0.6078 -0.00000
58 0.6829 -0.00000
59 0.7572 -0.00000
60 0.7975 -0.00000
61 0.8436 -0.00000
62 0.8895 -0.00000
63 1.0459 -0.00000
64 1.0950 -0.00000
65 1.1002 -0.00000
66 1.1529 -0.00000
67 1.2317 -0.00000
68 1.2980 -0.00000
69 1.3383 -0.00000
70 1.4154 0.00000
71 1.4707 0.00000
72 1.5568 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-24.683 0.011 -0.003 0.028 0.016 7.378 -0.005 0.001
0.011 -24.704 0.016 0.002 -0.021 -0.005 7.389 -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 12.14920 12.14920 12.14920
Ewald 2387.04213 2356.68202 1825.87708 779.01181 -324.87663 -157.82059
Hartree 3625.74225 3749.04973 3251.39881 694.80040 -337.45028 -211.69918
E(xc) -383.56963 -384.16588 -384.27725 0.19135 0.10709 0.18416
Local -7057.43533 -7175.10506 -6142.30858 -1470.92669 667.64994 379.70420
n-local -109.09851 -112.34320 -113.95441 0.83997 2.47188 2.35203
augment 191.23153 193.01426 191.93324 -0.41485 -0.64486 -1.22142
Kinetic 1329.32257 1355.91309 1354.57014 -3.09892 -7.28802 -11.46721
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.6157733 -4.8058343 -4.6117709 0.4030648 -0.0308863 0.0319963
in kB -2.1911963 -2.2814219 -2.1892962 0.1913426 -0.0146623 0.0151893
external PRESSURE = -2.2206381 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.134E-01 -.345E+02 -.973E+02 0.177E+01 0.341E+02 0.101E+03 -.175E+01 0.346E+00 -.405E+01 -.165E-04 0.278E-02 -.142E-02
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-.692E+02 -.615E+01 0.612E+02 0.717E+02 0.853E+01 -.652E+02 -.251E+01 -.237E+01 0.410E+01 -.326E-04 -.223E-04 -.244E-03
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0.714E+02 0.218E+02 0.507E+02 -.769E+02 -.208E+02 -.508E+02 0.549E+01 -.989E+00 0.671E-01 0.276E-03 0.215E-03 -.139E-03
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0.138E+03 -.349E+03 0.134E+03 -.114E+03 0.373E+03 -.120E+03 -.239E+02 -.240E+02 -.144E+02 0.610E-02 0.167E-02 0.229E-02
-----------------------------------------------------------------------------------------------
0.262E+02 0.103E+01 0.122E+02 -.995E-13 -.227E-12 -.568E-13 -.262E+02 -.105E+01 -.121E+02 0.606E-02 0.662E-02 -.682E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.61489 7.74840 8.01650 0.012437 -0.012273 0.011495
9.45296 10.78575 5.61811 0.006779 -0.007440 -0.012843
5.72190 6.99091 8.25876 -0.002062 0.002424 0.002371
8.49279 6.24622 6.93796 0.000415 0.004852 -0.003975
10.35100 11.85038 6.02284 0.001761 0.001285 0.004738
8.90539 10.96825 4.28555 0.010604 0.007500 0.001594
8.78110 8.43872 9.74103 0.001314 0.006290 0.007987
10.17313 8.95601 9.37894 0.001445 0.005162 0.002447
8.81469 7.36690 10.83176 0.000067 0.001471 0.004166
5.55216 5.60620 8.66138 -0.013628 -0.000242 0.005112
4.65483 7.85550 8.73359 0.009357 -0.015296 -0.001456
9.92953 6.03431 6.94776 0.001484 0.008070 -0.006530
7.87712 5.76410 5.71388 -0.011508 0.010822 -0.009650
10.61374 11.73815 7.08563 0.006536 -0.004051 -0.011349
11.28797 11.79520 5.44258 -0.002430 0.020330 -0.008803
9.93511 12.87396 5.87866 -0.014299 -0.000723 0.007663
8.49693 11.98978 4.10743 -0.006681 -0.013950 -0.000753
8.09359 10.24485 4.12207 0.018802 -0.020525 -0.017985
9.67867 10.78650 3.52009 0.018255 0.018536 -0.006400
6.38247 9.32057 6.44734 0.018519 -0.003929 -0.004528
8.68609 10.64551 6.28387 0.009285 -0.015229 -0.005852
10.84298 8.14149 9.06528 0.003874 0.014994 -0.001554
10.15557 9.69952 8.56934 -0.009667 0.007631 -0.000081
10.63649 9.42950 10.26266 0.000986 0.011572 -0.002734
9.32791 7.75525 11.72890 -0.000752 -0.002934 0.012353
9.36441 6.46934 10.50752 0.004349 0.001902 0.004718
7.80698 7.04862 11.13852 0.001215 -0.003641 0.002336
8.16247 9.28620 10.08141 0.003651 -0.001061 0.002538
6.40606 5.00139 8.32237 -0.004421 -0.015744 -0.005134
5.45750 5.48184 9.76269 -0.006627 -0.009963 -0.000861
4.63537 5.17957 8.20906 -0.009696 -0.001490 0.000609
3.68926 7.56754 8.27279 -0.004775 -0.007582 0.007172
4.85176 8.90330 8.46144 0.000111 -0.001159 -0.001355
4.51211 7.80947 9.83545 0.001924 -0.001121 0.007162
10.38178 6.41081 7.87614 -0.009124 -0.010369 0.002982
10.15579 4.95086 6.88968 -0.005646 0.001492 -0.012358
10.44691 6.52398 6.09603 0.003723 0.009809 0.011701
8.32160 6.22014 4.80383 -0.028127 0.010546 -0.000474
6.79648 5.97043 5.70998 -0.010695 -0.001873 0.011817
8.00916 4.66708 5.62472 -0.005168 0.005712 -0.006568
7.13243 9.47104 7.05111 0.008411 0.000192 0.010281
-----------------------------------------------------------------------------------
total drift: 0.025954 -0.014026 0.032517
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -214.8949535216 eV
energy without entropy= -214.9207511214 energy(sigma->0) = -214.90355272
d Force = 0.2364361E-02[ 0.219E-02, 0.254E-02] d Energy = 0.2372403E-02-0.804E-05
d Force = 0.3503097E+00[ 0.377E+00, 0.324E+00] d Ewald = 0.3502957E+00 0.140E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.455E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 22.6276
eigenvalue spectrum of G is 88.6983 88.6983 57.1330 57.1330 14.5436 14.5436 4.5455 4.5455 1.8491 1.8491
1.4148 1.4148 1.1799 1.1799 0.6852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.9887063E-03 (-0.4077513E-01)
number of electron 97.9999996 magnetization
augmentation part 10.2478332 magnetization
free energy = -0.214895940119E+03 energy without entropy= -0.214921689970E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 2) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.4169933E-03 (-0.6513260E-03)
number of electron 97.9999996 magnetization
augmentation part 10.2479435 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1271
1.1271
free energy = -0.214896357113E+03 energy without entropy= -0.214922207611E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 3) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1600455E-03 (-0.1020555E-03)
number of electron 97.9999996 magnetization
augmentation part 10.2481019 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9356
1.5699 0.3013
free energy = -0.214896517158E+03 energy without entropy= -0.214922275753E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 4) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2402572E-03 (-0.5880314E-04)
number of electron 97.9999996 magnetization
augmentation part 10.2475804 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1824
2.3670 0.9263 0.2538
free energy = -0.214896276901E+03 energy without entropy= -0.214922081267E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 5) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.7961494E-04 (-0.1035949E-04)
number of electron 97.9999996 magnetization
augmentation part 10.2476145 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1764
2.3775 1.0363 1.0363 0.2554
free energy = -0.214896356516E+03 energy without entropy= -0.214922109819E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 6) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.2910074E-06 (-0.1303960E-05)
number of electron 97.9999996 magnetization
augmentation part 10.2476145 magnetization
free energy = -0.214896356225E+03 energy without entropy= -0.214922106265E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.5436 2 -72.0074 3 -72.2680 4 -72.3763 5 -58.1198
6 -58.0764 7 -58.6007 8 -58.1088 9 -58.1946 10 -58.3466
11 -58.3935 12 -58.4643 13 -58.3935 14 -41.0872 15 -40.8961
16 -40.7175 17 -40.7000 18 -41.0190 19 -40.8648 20 -43.6171
21 -41.8620 22 -41.3921 23 -41.3367 24 -41.3278 25 -41.3930
26 -41.4377 27 -41.4750 28 -41.5646 29 -41.1922 30 -40.9483
31 -41.0098 32 -41.0412 33 -41.2715 34 -40.9761 35 -41.4530
36 -41.1027 37 -40.9700 38 -40.9604 39 -41.2750 40 -41.0514
41 -79.2507
E-fermi : -3.9631 XC(G=0): -1.3353 alpha+bet : -0.6947
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3783 2.00000
2 -25.1650 2.00000
3 -25.0495 2.00000
4 -24.9701 2.00000
5 -24.9463 2.00000
6 -22.8805 2.00000
7 -21.4807 2.00000
8 -21.4267 2.00000
9 -21.1819 2.00000
10 -19.1204 2.00000
11 -16.7812 2.00000
12 -16.6975 2.00000
13 -16.6287 2.00000
14 -16.4758 2.00000
15 -14.5903 2.00000
16 -14.5021 2.00000
17 -14.1170 2.00000
18 -13.8797 2.00000
19 -12.0527 2.00000
20 -11.2017 2.00000
21 -10.9053 2.00000
22 -10.7589 2.00000
23 -10.5323 2.00000
24 -10.3632 2.00000
25 -10.2424 2.00000
26 -10.1941 2.00000
27 -10.1137 2.00000
28 -10.0533 2.00000
29 -9.9164 2.00000
30 -9.8934 2.00000
31 -9.5750 2.00000
32 -9.0484 2.00000
33 -8.7605 2.00000
34 -8.6945 2.00000
35 -8.6762 2.00000
36 -8.5138 2.00000
37 -8.3149 2.00000
38 -8.1844 2.00000
39 -8.1151 2.00000
40 -8.0047 2.00000
41 -7.9470 2.00000
42 -7.8837 2.00000
43 -7.2090 2.00000
44 -6.8386 2.00000
45 -6.4155 2.00000
46 -6.0459 2.00000
47 -4.4040 2.00782
48 -4.1348 2.00707
49 -4.1251 1.98511
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52 -0.1557 -0.00000
53 0.0913 -0.00000
54 0.2096 -0.00000
55 0.3182 -0.00000
56 0.4049 -0.00000
57 0.6076 -0.00000
58 0.6838 -0.00000
59 0.7575 -0.00000
60 0.7996 -0.00000
61 0.8488 -0.00000
62 0.8935 -0.00000
63 1.0474 -0.00000
64 1.0933 -0.00000
65 1.1035 -0.00000
66 1.1529 -0.00000
67 1.2342 -0.00000
68 1.3035 -0.00000
69 1.3408 -0.00000
70 1.4186 0.00000
71 1.4712 0.00000
72 1.5573 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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 12.14920 12.14920 12.14920
Ewald 2383.72217 2358.07769 1829.05587 780.33428 -323.53957 -157.48181
Hartree 3623.38718 3750.29156 3253.76470 695.90640 -336.39282 -211.45615
E(xc) -383.59871 -384.19256 -384.30010 0.19218 0.10752 0.18414
Local -7051.89600 -7177.72530 -6147.66392 -1473.38974 665.28381 379.15711
n-local -109.17819 -112.39552 -114.00429 0.85335 2.48829 2.35501
augment 191.24401 193.01250 191.91728 -0.41181 -0.64756 -1.22485
Kinetic 1329.64762 1356.09096 1354.54034 -3.11850 -7.33690 -11.53061
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.5227165 -4.6914599 -4.5409206 0.3661699 -0.0372485 0.0028409
in kB -2.1470204 -2.2271261 -2.1556622 0.1738279 -0.0176826 0.0013486
external PRESSURE = -2.1766029 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.281E+00 -.338E+02 -.978E+02 0.203E+01 0.334E+02 0.102E+03 -.175E+01 0.362E+00 -.406E+01 0.668E-02 0.118E-01 -.876E-02
-.748E+02 -.133E+02 0.447E+02 0.863E+02 -.752E+01 -.436E+02 -.115E+02 0.208E+02 -.113E+01 -.129E-02 -.299E-02 -.159E-02
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-.140E+03 -.164E+03 -.166E+02 0.141E+03 0.166E+03 0.170E+02 -.141E+01 -.217E+01 -.485E+00 -.405E-02 -.331E-02 -.615E-04
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0.296E+02 -.681E+02 0.399E+02 -.316E+02 0.730E+02 -.408E+02 0.196E+01 -.478E+01 0.875E+00 0.659E-03 -.125E-02 0.313E-03
0.478E+02 0.230E+02 0.499E+02 -.519E+02 -.268E+02 -.508E+02 0.407E+01 0.369E+01 0.875E+00 0.124E-02 0.888E-03 0.502E-03
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0.979E+02 -.240E+02 0.849E+02 -.104E+03 0.229E+02 -.900E+02 0.619E+01 0.105E+01 0.509E+01 0.452E-03 0.533E-03 -.974E-03
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-.348E+02 -.105E+02 -.848E+02 0.373E+02 0.124E+02 0.892E+02 -.250E+01 -.186E+01 -.441E+01 0.113E-03 0.186E-03 0.185E-03
-.458E+02 0.699E+02 -.288E+02 0.485E+02 -.744E+02 0.272E+02 -.273E+01 0.448E+01 0.154E+01 0.349E-03 0.476E-05 0.417E-03
0.466E+02 0.298E+02 -.668E+02 -.516E+02 -.314E+02 0.684E+02 0.500E+01 0.162E+01 -.159E+01 0.283E-03 0.237E-03 0.608E-03
0.304E+02 -.760E+02 -.605E+02 -.335E+02 0.803E+02 0.622E+02 0.305E+01 -.423E+01 -.169E+01 0.436E-03 0.461E-03 0.146E-04
-.157E+02 0.851E+02 0.191E+01 0.200E+02 -.882E+02 -.364E+01 -.431E+01 0.312E+01 0.173E+01 0.465E-03 -.548E-03 -.330E-03
0.286E+02 0.447E+02 -.790E+02 -.291E+02 -.453E+02 0.842E+02 0.453E+00 0.630E+00 -.521E+01 -.932E-04 -.428E-03 0.653E-03
0.746E+02 0.586E+02 0.183E+02 -.790E+02 -.607E+02 -.205E+02 0.444E+01 0.210E+01 0.221E+01 -.320E-03 -.588E-03 -.254E-03
0.919E+02 0.501E+01 0.183E+02 -.965E+02 -.638E+01 -.205E+02 0.469E+01 0.137E+01 0.223E+01 -.641E-03 0.513E-04 -.301E-03
0.447E+02 -.767E+02 -.923E+00 -.437E+02 0.820E+02 -.446E+00 -.935E+00 -.532E+01 0.137E+01 0.373E-03 0.726E-03 -.176E-06
0.485E+02 -.104E+02 -.801E+02 -.492E+02 0.102E+02 0.853E+02 0.705E+00 0.189E+00 -.523E+01 -.815E-05 0.311E-03 0.723E-03
-.734E+02 0.129E+02 -.408E+02 0.758E+02 -.111E+02 0.454E+02 -.237E+01 -.182E+01 -.465E+01 0.400E-03 0.154E-03 -.264E-03
-.479E+02 0.839E+02 0.895E+01 0.490E+02 -.892E+02 -.924E+01 -.111E+01 0.526E+01 0.285E+00 0.268E-03 0.321E-04 -.241E-03
-.693E+02 -.628E+01 0.611E+02 0.718E+02 0.868E+01 -.651E+02 -.252E+01 -.239E+01 0.409E+01 0.774E-04 0.192E-03 -.526E-03
-.188E+02 -.590E+00 0.911E+02 0.209E+02 0.280E+01 -.955E+02 -.210E+01 -.220E+01 0.439E+01 0.787E-04 0.480E-03 -.309E-03
0.714E+02 0.220E+02 0.506E+02 -.770E+02 -.210E+02 -.506E+02 0.550E+01 -.973E+00 0.498E-01 0.647E-03 0.223E-03 -.696E-03
-.837E+00 0.888E+02 0.377E+02 0.145E+01 -.941E+02 -.382E+02 -.621E+00 0.532E+01 0.452E+00 -.164E-04 0.158E-04 -.309E-03
0.138E+03 -.350E+03 0.133E+03 -.114E+03 0.374E+03 -.119E+03 -.238E+02 -.240E+02 -.146E+02 0.142E-01 0.604E-02 0.304E-02
-----------------------------------------------------------------------------------------------
0.261E+02 0.105E+01 0.123E+02 -.185E-12 -.568E-13 0.142E-12 -.261E+02 -.109E+01 -.123E+02 0.285E-01 0.254E-01 -.155E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.61642 7.74842 8.01738 -0.001260 -0.017730 0.008883
9.45060 10.78628 5.61825 -0.010100 -0.016810 0.002516
5.72261 6.99098 8.25779 0.004115 -0.008355 0.002191
8.49306 6.24672 6.93726 -0.011719 0.007974 -0.000163
10.34893 11.84975 6.02423 -0.010306 -0.004159 -0.017584
8.90570 10.96700 4.28453 0.022365 -0.007031 0.024160
8.78167 8.43878 9.74238 0.005578 -0.005357 0.000665
10.17293 8.95769 9.37992 -0.000855 0.013175 -0.002148
8.81546 7.36702 10.83303 0.003107 -0.003263 0.004703
5.55155 5.60621 8.66049 -0.000379 -0.000971 -0.001413
4.65662 7.85586 8.73325 -0.003932 -0.002426 -0.000700
9.92924 6.03326 6.94641 0.003427 0.005918 0.006445
7.87530 5.76509 5.71402 -0.001793 0.004486 -0.001982
10.61558 11.73446 7.08444 0.011559 -0.011989 0.027395
11.28308 11.79693 5.44100 0.024538 0.017569 -0.024091
9.93349 12.87321 5.88512 -0.028590 0.023704 0.003182
8.49148 11.98415 4.10434 -0.018780 0.031053 0.001349
8.09994 10.23933 4.11690 -0.006349 -0.045281 -0.016105
9.68173 10.79038 3.52238 0.047481 0.012629 -0.031883
6.38968 9.32216 6.44473 0.012412 -0.006098 -0.007116
8.68306 10.64507 6.28376 0.021909 -0.014812 -0.018235
10.84470 8.14498 9.06612 0.002766 0.007836 -0.001826
10.15346 9.70095 8.57002 -0.008727 0.006746 0.001537
10.63546 9.43284 10.26305 0.003149 0.011747 0.000723
9.32767 7.75537 11.73066 0.001750 -0.000630 0.013133
9.36592 6.46962 10.50933 0.003566 0.004875 0.004296
7.80796 7.04794 11.13943 -0.001140 -0.003380 0.001120
8.16231 9.28553 10.08204 -0.001937 0.007412 0.007811
6.40486 5.00063 8.32054 -0.010940 -0.012360 -0.000362
5.45718 5.48160 9.76173 -0.004621 -0.009230 0.000627
4.63417 5.18050 8.20868 -0.011244 -0.000410 -0.001664
3.69000 7.56791 8.27403 0.002142 -0.006145 0.008718
4.85372 8.90344 8.45968 -0.002843 -0.004721 0.000644
4.51495 7.81126 9.83537 0.002899 -0.002105 0.006722
10.38153 6.40492 7.87689 -0.009594 -0.010307 0.000470
10.15338 4.94977 6.88394 -0.001039 -0.002858 -0.011935
10.44793 6.52550 6.09752 0.009128 0.015093 0.000690
8.31590 6.22312 4.80355 -0.022857 0.015365 -0.009588
6.79434 5.96824 5.71345 -0.018445 0.001520 0.012522
8.01024 4.66863 5.62327 -0.005948 0.002898 -0.007044
7.13531 9.47204 7.05375 0.011509 0.006430 0.013334
-----------------------------------------------------------------------------------
total drift: 0.018728 -0.012046 0.027005
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -214.8963562249 eV
energy without entropy= -214.9221062653 energy(sigma->0) = -214.90493957
d Force = 0.1393658E-02[ 0.113E-02, 0.166E-02] d Energy = 0.1402703E-02-0.905E-05
d Force =-0.1254481E+01[-0.124E+01,-0.127E+01] d Ewald =-0.1254493E+01 0.118E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.928E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 19.9114
eigenvalue spectrum of G is 91.4841 91.4841 40.2893 40.2893 9.1885 9.1885 3.9823 3.9823 1.7791 1.7791
1.3685 1.3685 1.2251 0.5087 0.7536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1228507E-02 (-0.1310005E+00)
number of electron 98.0000000 magnetization
augmentation part 10.2466474 magnetization
free energy = -0.214897585022E+03 energy without entropy= -0.214923381180E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 2) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1323469E-02 (-0.1958622E-02)
number of electron 98.0000000 magnetization
augmentation part 10.2466861 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2749
1.2749
free energy = -0.214898908491E+03 energy without entropy= -0.214924595896E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 3) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.9341525E-04 (-0.4068761E-03)
number of electron 98.0000000 magnetization
augmentation part 10.2461846 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0083
1.5566 0.4600
free energy = -0.214899001907E+03 energy without entropy= -0.214925150211E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 4) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1415997E-03 (-0.6009427E-03)
number of electron 98.0000000 magnetization
augmentation part 10.2466773 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1852
2.3079 1.0031 0.2447
free energy = -0.214898860307E+03 energy without entropy= -0.214924624767E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 5) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.4651282E-04 (-0.2918652E-04)
number of electron 98.0000000 magnetization
augmentation part 10.2465598 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2278
2.3574 1.2260 1.0813 0.2466
free energy = -0.214898813794E+03 energy without entropy= -0.214924613977E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 6) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.3105244E-04 (-0.6699068E-05)
number of electron 98.0000000 magnetization
augmentation part 10.2465546 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1533
2.3716 1.4045 0.2468 1.0864 0.6572
free energy = -0.214898844846E+03 energy without entropy= -0.214924620570E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 7) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.2065945E-05 (-0.4895671E-06)
number of electron 98.0000000 magnetization
augmentation part 10.2465546 magnetization
free energy = -0.214898846912E+03 energy without entropy= -0.214924619348E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.5448 2 -72.0115 3 -72.2701 4 -72.3777 5 -58.1250
6 -58.0837 7 -58.6014 8 -58.1094 9 -58.1950 10 -58.3476
11 -58.3962 12 -58.4655 13 -58.3947 14 -41.0786 15 -40.8906
16 -40.7103 17 -40.6873 18 -41.0100 19 -40.8560 20 -43.6137
21 -41.8683 22 -41.3907 23 -41.3364 24 -41.3272 25 -41.3908
26 -41.4379 27 -41.4747 28 -41.5621 29 -41.1940 30 -40.9488
31 -41.0099 32 -41.0431 33 -41.2765 34 -40.9769 35 -41.4536
36 -41.1010 37 -40.9680 38 -40.9589 39 -41.2733 40 -41.0507
41 -79.2502
E-fermi : -3.9659 XC(G=0): -1.3389 alpha+bet : -0.6947
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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31 -9.5739 2.00000
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56 0.4071 -0.00000
57 0.6070 -0.00000
58 0.6820 -0.00000
59 0.7590 -0.00000
60 0.7976 -0.00000
61 0.8414 -0.00000
62 0.8892 -0.00000
63 1.0473 -0.00000
64 1.0946 -0.00000
65 1.1011 -0.00000
66 1.1548 -0.00000
67 1.2312 -0.00000
68 1.2984 -0.00000
69 1.3361 -0.00000
70 1.4138 0.00000
71 1.4699 0.00000
72 1.5552 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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 12.14920 12.14920 12.14920
Ewald 2379.46178 2355.49530 1831.23094 783.04470 -321.20093 -159.78078
Hartree 3619.63200 3747.67786 3255.45607 698.22586 -334.19470 -213.37560
E(xc) -383.56724 -384.15835 -384.26510 0.19207 0.10669 0.18331
Local -7043.91508 -7172.56691 -6151.56241 -1478.39892 660.66822 383.35437
n-local -109.11912 -112.31451 -113.89221 0.86635 2.49143 2.34500
augment 191.23945 193.01083 191.91453 -0.41354 -0.64387 -1.22175
Kinetic 1329.47296 1355.86579 1354.33360 -3.15426 -7.26090 -11.45456
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.6460496 -4.8407895 -4.6353750 0.3622706 -0.0340687 0.0499887
in kB -2.2055690 -2.2980157 -2.2005015 0.1719768 -0.0161731 0.0237306
external PRESSURE = -2.2346954 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.232E+00 -.335E+02 -.984E+02 0.152E+01 0.331E+02 0.102E+03 -.175E+01 0.346E+00 -.405E+01 -.398E-02 -.937E-03 -.314E-03
-.750E+02 -.127E+02 0.445E+02 0.866E+02 -.814E+01 -.434E+02 -.116E+02 0.208E+02 -.111E+01 0.545E-02 -.678E-03 -.450E-02
0.230E+03 0.758E+02 0.133E+02 -.225E+03 -.733E+02 -.288E+02 -.497E+01 -.245E+01 0.155E+02 -.685E-03 -.144E-02 0.492E-03
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0.355E+02 -.629E+02 0.205E+03 -.365E+02 0.635E+02 -.207E+03 0.981E+00 -.606E+00 0.240E+01 0.241E-02 0.556E-03 -.422E-02
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0.134E+03 0.239E+03 -.753E+02 -.134E+03 -.242E+03 0.762E+02 0.467E+00 0.300E+01 -.887E+00 0.610E-03 0.343E-02 -.909E-03
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0.522E+02 0.155E+03 0.233E+03 -.534E+02 -.156E+03 -.236E+03 0.113E+01 0.107E+01 0.289E+01 -.162E-02 0.124E-02 -.199E-03
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0.300E+02 -.679E+02 0.397E+02 -.320E+02 0.727E+02 -.406E+02 0.199E+01 -.475E+01 0.855E+00 0.350E-03 0.791E-04 -.464E-03
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-.429E+02 0.126E+00 0.729E+02 0.468E+02 -.972E+00 -.767E+02 -.385E+01 0.864E+00 0.379E+01 -.182E-03 0.892E-04 0.188E-04
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0.465E+02 0.298E+02 -.669E+02 -.515E+02 -.314E+02 0.685E+02 0.499E+01 0.163E+01 -.160E+01 0.197E-03 0.260E-03 -.829E-05
0.305E+02 -.760E+02 -.605E+02 -.336E+02 0.802E+02 0.622E+02 0.306E+01 -.422E+01 -.169E+01 -.723E-06 -.192E-03 0.412E-04
-.158E+02 0.851E+02 0.191E+01 0.201E+02 -.882E+02 -.365E+01 -.432E+01 0.311E+01 0.174E+01 -.303E-03 0.525E-03 0.568E-04
0.286E+02 0.447E+02 -.790E+02 -.290E+02 -.453E+02 0.842E+02 0.451E+00 0.632E+00 -.521E+01 -.318E-05 0.327E-03 -.378E-03
0.745E+02 0.587E+02 0.183E+02 -.789E+02 -.608E+02 -.205E+02 0.443E+01 0.211E+01 0.220E+01 0.287E-03 0.448E-03 0.136E-03
0.918E+02 0.503E+01 0.183E+02 -.965E+02 -.641E+01 -.205E+02 0.469E+01 0.137E+01 0.223E+01 0.353E-03 -.220E-03 0.269E-03
0.446E+02 -.767E+02 -.948E+00 -.437E+02 0.821E+02 -.417E+00 -.929E+00 -.533E+01 0.136E+01 0.128E-03 -.300E-04 0.102E-04
0.484E+02 -.103E+02 -.801E+02 -.491E+02 0.101E+02 0.853E+02 0.702E+00 0.196E+00 -.523E+01 0.511E-04 -.260E-03 -.275E-03
-.735E+02 0.129E+02 -.408E+02 0.758E+02 -.111E+02 0.454E+02 -.238E+01 -.181E+01 -.465E+01 0.947E-04 0.156E-03 0.192E-03
-.479E+02 0.838E+02 0.917E+01 0.490E+02 -.891E+02 -.948E+01 -.112E+01 0.525E+01 0.301E+00 0.656E-06 -.187E-03 -.131E-03
-.692E+02 -.643E+01 0.611E+02 0.717E+02 0.884E+01 -.652E+02 -.251E+01 -.240E+01 0.409E+01 -.403E-04 -.128E-04 -.210E-03
-.187E+02 -.820E+00 0.910E+02 0.208E+02 0.304E+01 -.954E+02 -.209E+01 -.221E+01 0.438E+01 -.163E-03 0.911E-04 0.394E-04
0.715E+02 0.220E+02 0.505E+02 -.770E+02 -.210E+02 -.506E+02 0.550E+01 -.969E+00 0.427E-01 0.282E-03 0.179E-03 0.326E-04
-.855E+00 0.886E+02 0.380E+02 0.147E+01 -.940E+02 -.385E+02 -.624E+00 0.531E+01 0.472E+00 -.601E-04 0.108E-03 -.142E-04
0.137E+03 -.350E+03 0.133E+03 -.113E+03 0.374E+03 -.119E+03 -.239E+02 -.239E+02 -.146E+02 0.382E-02 -.328E-02 0.422E-02
-----------------------------------------------------------------------------------------------
0.262E+02 0.976E+00 0.123E+02 -.284E-13 -.227E-12 -.711E-13 -.262E+02 -.990E+00 -.123E+02 0.352E-02 -.251E-03 -.695E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.61453 7.74622 8.01999 0.001224 -0.017217 0.013171
9.45700 10.78625 5.61497 0.001556 -0.010015 -0.000993
5.72035 6.98887 8.25877 0.004370 -0.004757 0.001829
8.49042 6.24450 6.93859 -0.004090 0.005033 -0.005297
10.35201 11.85267 6.02153 0.002480 0.003606 -0.003604
8.91219 10.96714 4.28146 0.010534 -0.000777 -0.018311
8.77882 8.43836 9.74493 0.002090 0.000959 0.003083
10.16864 8.95928 9.37971 0.003759 0.010258 0.000702
8.81604 7.36759 10.83647 0.006944 -0.001711 0.010251
5.55167 5.60367 8.66125 -0.010954 -0.000230 0.001701
4.65404 7.85275 8.73581 -0.001164 -0.007692 0.003732
9.92723 6.03284 6.94479 0.001122 0.002911 -0.002033
7.87227 5.76649 5.71387 -0.006101 0.006177 -0.006839
10.62413 11.73292 7.08098 0.005117 -0.002857 -0.005834
11.28450 11.80672 5.43304 -0.004953 0.018545 -0.004507
9.93059 12.87567 5.88891 -0.016050 -0.004036 0.007057
8.48964 11.98315 4.10428 -0.002837 -0.012229 0.003690
8.11175 10.23253 4.10999 0.024101 -0.014265 -0.011700
9.69233 10.79948 3.51934 0.010084 0.019648 -0.001679
6.39129 9.32342 6.44800 0.019774 -0.003619 -0.002878
8.68976 10.64303 6.28029 0.019099 -0.014815 -0.015331
10.84094 8.14678 9.06617 0.002626 0.011241 -0.001390
10.14672 9.70112 8.56851 -0.008543 0.006113 0.003587
10.63208 9.43657 10.26136 0.000504 0.010086 -0.002189
9.33019 7.75715 11.73282 -0.003085 -0.002233 0.006494
9.36696 6.47073 10.51213 0.003212 0.003476 0.004954
7.80965 7.04746 11.14563 0.000250 -0.002215 -0.000604
8.15819 9.28458 10.08442 0.001898 0.001170 0.005557
6.40597 4.99986 8.32108 -0.007974 -0.015528 -0.002054
5.45775 5.47875 9.76260 -0.004485 -0.008749 -0.001580
4.63485 5.17615 8.20968 -0.008302 0.002406 -0.000720
3.68728 7.56464 8.27710 0.001763 -0.006677 0.006998
4.85009 8.90068 8.46337 -0.000845 -0.001845 -0.001148
4.51304 7.80675 9.83808 0.004118 -0.001076 0.003832
10.38058 6.40264 7.87538 -0.008282 -0.008656 0.003193
10.15280 4.94957 6.87903 -0.004583 0.005909 -0.011039
10.44371 6.52795 6.09585 0.005486 0.011583 0.009021
8.31191 6.22818 4.80446 -0.025248 0.011955 -0.002852
6.79097 5.96891 5.71471 -0.012554 -0.000132 0.012613
8.00795 4.67030 5.61912 -0.005757 0.008791 -0.005160
7.13827 9.47124 7.05618 0.003695 0.001467 0.006279
-----------------------------------------------------------------------------------
total drift: 0.024231 -0.014786 0.025348
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -214.8988469124 eV
energy without entropy= -214.9246193483 energy(sigma->0) = -214.90743772
d Force = 0.2463359E-02[ 0.222E-02, 0.271E-02] d Energy = 0.2490688E-02-0.273E-04
d Force = 0.4667681E+01[ 0.469E+01, 0.464E+01] d Ewald = 0.4667705E+01-0.234E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.405E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 19.5535
eigenvalue spectrum of G is 88.3992 88.3992 39.6309 39.6309 10.2008 10.2008 3.5110 3.5110 1.8810 1.8810
1.4295 1.4295 1.2356 1.2356 0.7266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.6780608E-03 (-0.8333648E-02)
number of electron 98.0000004 magnetization
augmentation part 10.2469056 magnetization
free energy = -0.214899522907E+03 energy without entropy= -0.214925284676E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 2) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.7362544E-04 (-0.1204041E-03)
number of electron 98.0000004 magnetization
augmentation part 10.2469134 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4840
1.4840
free energy = -0.214899596533E+03 energy without entropy= -0.214925370847E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 3) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1156905E-04 (-0.7817572E-05)
number of electron 98.0000004 magnetization
augmentation part 10.2468504 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2077
1.8447 0.5707
free energy = -0.214899608102E+03 energy without entropy= -0.214925342080E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 4) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.5467356E-05 (-0.1398389E-04)
number of electron 98.0000004 magnetization
augmentation part 10.2466841 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2009
2.4247 0.9353 0.2426
free energy = -0.214899613569E+03 energy without entropy= -0.214925430537E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 5) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) : 0.1262797E-04 (-0.5157467E-05)
number of electron 98.0000004 magnetization
augmentation part 10.2467541 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2442
2.4322 1.1490 1.1490 0.2466
free energy = -0.214899600941E+03 energy without entropy= -0.214925361394E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 6) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.4326612E-05 (-0.6097713E-06)
number of electron 98.0000004 magnetization
augmentation part 10.2467541 magnetization
free energy = -0.214899605268E+03 energy without entropy= -0.214925364535E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.5441 2 -72.0099 3 -72.2708 4 -72.3766 5 -58.1243
6 -58.0831 7 -58.6009 8 -58.1087 9 -58.1948 10 -58.3469
11 -58.3951 12 -58.4649 13 -58.3939 14 -41.0792 15 -40.8961
16 -40.7126 17 -40.6925 18 -41.0141 19 -40.8631 20 -43.6148
21 -41.8696 22 -41.3901 23 -41.3367 24 -41.3275 25 -41.3921
26 -41.4381 27 -41.4743 28 -41.5621 29 -41.1928 30 -40.9482
31 -41.0094 32 -41.0434 33 -41.2742 34 -40.9763 35 -41.4533
36 -41.1021 37 -40.9683 38 -40.9595 39 -41.2710 40 -41.0515
41 -79.2503
E-fermi : -3.9651 XC(G=0): -1.3364 alpha+bet : -0.6947
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3785 2.00000
2 -25.1654 2.00000
3 -25.0496 2.00000
4 -24.9706 2.00000
5 -24.9467 2.00000
6 -22.8792 2.00000
7 -21.4826 2.00000
8 -21.4258 2.00000
9 -21.1815 2.00000
10 -19.1184 2.00000
11 -16.7798 2.00000
12 -16.6980 2.00000
13 -16.6284 2.00000
14 -16.4710 2.00000
15 -14.5899 2.00000
16 -14.5012 2.00000
17 -14.1176 2.00000
18 -13.8791 2.00000
19 -12.0515 2.00000
20 -11.2005 2.00000
21 -10.9035 2.00000
22 -10.7603 2.00000
23 -10.5320 2.00000
24 -10.3608 2.00000
25 -10.2422 2.00000
26 -10.1939 2.00000
27 -10.1121 2.00000
28 -10.0527 2.00000
29 -9.9138 2.00000
30 -9.8918 2.00000
31 -9.5740 2.00000
32 -9.0475 2.00000
33 -8.7606 2.00000
34 -8.6950 2.00000
35 -8.6754 2.00000
36 -8.5092 2.00000
37 -8.3132 2.00000
38 -8.1851 2.00000
39 -8.1154 2.00000
40 -8.0064 2.00000
41 -7.9478 2.00000
42 -7.8839 2.00000
43 -7.2096 2.00000
44 -6.8390 2.00000
45 -6.4159 2.00000
46 -6.0464 2.00000
47 -4.4056 2.00787
48 -4.1366 2.00658
49 -4.1273 1.98555
50 -1.0219 -0.00000
51 -0.3253 -0.00000
52 -0.1590 -0.00000
53 0.0904 -0.00000
54 0.2095 -0.00000
55 0.3196 -0.00000
56 0.4058 -0.00000
57 0.6060 -0.00000
58 0.6835 -0.00000
59 0.7589 -0.00000
60 0.7982 -0.00000
61 0.8461 -0.00000
62 0.8917 -0.00000
63 1.0473 -0.00000
64 1.0952 -0.00000
65 1.1012 -0.00000
66 1.1545 -0.00000
67 1.2329 -0.00000
68 1.3038 -0.00000
69 1.3394 -0.00000
70 1.4160 0.00000
71 1.4698 0.00000
72 1.5557 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-24.683 0.010 -0.003 0.029 0.016 7.378 -0.005 0.001
0.010 -24.704 0.017 0.002 -0.021 -0.005 7.389 -0.008
-0.003 0.017 -24.708 0.008 -0.008 0.001 -0.008 7.391
0.029 0.002 0.008 -24.683 0.012 -0.013 -0.001 -0.004
0.016 -0.021 -0.008 0.012 -24.680 -0.007 0.010 0.004
7.378 -0.005 0.001 -0.013 -0.007 2.500 0.002 -0.001
-0.005 7.389 -0.008 -0.001 0.010 0.002 2.495 0.003
0.001 -0.008 7.391 -0.004 0.004 -0.001 0.003 2.496
-0.013 -0.001 -0.004 7.379 -0.005 0.006 0.001 0.002
-0.007 0.010 0.004 -0.005 7.377 0.001 -0.005 -0.003
0.001 0.003 0.000 0.001 0.001 0.001 -0.002 0.003
-0.001 -0.007 0.001 -0.003 -0.003 -0.000 0.005 -0.005
-0.001 -0.006 -0.001 0.000 -0.002 0.000 0.004 0.000
0.000 0.002 -0.006 -0.001 0.000 -0.002 -0.003 0.001
0.001 0.000 0.001 -0.005 -0.001 -0.000 -0.002 -0.002
-0.002 -0.010 -0.001 0.001 -0.003 0.000 0.006 0.000
0.001 0.003 -0.009 -0.001 0.001 -0.004 -0.004 0.001
0.001 0.001 0.002 -0.008 -0.003 0.000 -0.004 -0.004
total augmentation occupancy for first ion, spin component: 1
2.004 -0.000 -0.000 0.000 0.000 0.017 -0.001 -0.001 0.003 0.008 0.001 -0.000 0.016 0.102 -0.088 -0.008
-0.000 2.004 0.000 -0.000 -0.000 -0.001 0.019 0.003 -0.002 0.000 0.005 0.005 -0.070 0.016 0.102 0.045
-0.000 0.000 2.003 0.001 -0.001 -0.001 0.003 0.013 0.004 -0.002 0.001 -0.003 0.039 0.089 0.079 -0.022
0.000 -0.000 0.001 2.004 0.000 0.003 -0.002 0.004 0.017 0.000 0.001 0.002 0.103 0.098 0.087 -0.061
0.000 -0.000 -0.001 0.000 2.003 0.008 0.000 -0.002 0.000 0.016 0.005 0.001 -0.039 0.078 -0.051 0.026
0.017 -0.001 -0.001 0.003 0.008 0.100 -0.009 0.003 0.016 0.066 0.005 -0.003 -0.018 0.291 -0.237 0.007
-0.001 0.019 0.003 -0.002 0.000 -0.009 0.103 0.011 -0.008 0.016 0.044 0.000 -0.367 0.066 0.287 0.124
-0.001 0.003 0.013 0.004 -0.002 0.003 0.011 0.057 0.016 0.006 -0.006 -0.008 0.097 0.095 0.269 -0.024
0.003 -0.002 0.004 0.017 0.000 0.016 -0.008 0.016 0.094 -0.001 0.023 -0.001 0.281 0.197 0.096 -0.082
0.008 0.000 -0.002 0.000 0.016 0.066 0.016 0.006 -0.001 0.103 0.021 -0.005 -0.151 0.236 -0.210 0.056
0.001 0.005 0.001 0.001 0.005 0.005 0.044 -0.006 0.023 0.021 1.717 0.093 -0.068 0.088 0.006 0.033
-0.000 0.005 -0.003 0.002 0.001 -0.003 0.000 -0.008 -0.001 -0.005 0.093 0.012 -0.009 -0.039 -0.033 0.002
0.016 -0.070 0.039 0.103 -0.039 -0.018 -0.367 0.097 0.281 -0.151 -0.068 -0.009 3.955 0.326 -0.051 -1.303
0.102 0.016 0.089 0.098 0.078 0.291 0.066 0.095 0.197 0.236 0.088 -0.039 0.326 3.404 0.140 -0.091
-0.088 0.102 0.079 0.087 -0.051 -0.237 0.287 0.269 0.096 -0.210 0.006 -0.033 -0.051 0.140 3.910 0.046
-0.008 0.045 -0.022 -0.061 0.026 0.007 0.124 -0.024 -0.082 0.056 0.033 0.002 -1.303 -0.091 0.046 0.452
-0.061 -0.011 -0.053 -0.058 -0.048 -0.086 -0.023 -0.030 -0.055 -0.077 0.002 0.013 -0.090 -0.981 -0.034 0.025
0.053 -0.061 -0.048 -0.051 0.032 0.078 -0.084 -0.078 -0.021 0.070 0.027 0.011 0.046 -0.033 -1.207 -0.022
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.14920 12.14920 12.14920
Ewald 2377.88874 2355.79175 1832.67410 783.89010 -320.46796 -159.99428
Hartree 3618.50372 3747.91893 3256.53887 698.88044 -333.61585 -213.50803
E(xc) -383.57853 -384.16839 -384.27347 0.19261 0.10695 0.18305
Local -7041.27670 -7173.09654 -6154.00399 -1479.90045 659.37105 383.70069
n-local -109.14899 -112.33884 -113.91461 0.87362 2.49862 2.34277
augment 191.24375 193.01090 191.90962 -0.41314 -0.64524 -1.22166
Kinetic 1329.60887 1355.92501 1354.31973 -3.16242 -7.27707 -11.46411
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.6099283 -4.8079728 -4.6005501 0.3607515 -0.0295131 0.0384164
in kB -2.1884215 -2.2824370 -2.1839695 0.1712557 -0.0140104 0.0182370
external PRESSURE = -2.2182760 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.144E+00 -.333E+02 -.986E+02 0.160E+01 0.329E+02 0.103E+03 -.175E+01 0.353E+00 -.405E+01 0.509E-02 0.454E-02 -.219E-02
-.749E+02 -.128E+02 0.445E+02 0.865E+02 -.799E+01 -.434E+02 -.116E+02 0.208E+02 -.113E+01 0.908E-03 -.119E-02 -.134E-02
0.230E+03 0.758E+02 0.134E+02 -.225E+03 -.733E+02 -.289E+02 -.497E+01 -.244E+01 0.155E+02 0.948E-03 0.206E-03 -.247E-03
-.794E+02 0.200E+03 0.798E+02 0.720E+02 -.203E+03 -.669E+02 0.743E+01 0.281E+01 -.129E+02 0.451E-03 0.792E-03 -.138E-02
-.140E+03 -.164E+03 -.168E+02 0.141E+03 0.166E+03 0.173E+02 -.140E+01 -.218E+01 -.489E+00 -.231E-02 -.256E-02 -.143E-02
0.354E+02 -.629E+02 0.205E+03 -.364E+02 0.635E+02 -.207E+03 0.978E+00 -.605E+00 0.240E+01 0.210E-02 -.114E-02 0.168E-02
-.458E+02 -.904E+02 -.167E+03 0.460E+02 0.903E+02 0.166E+03 -.186E+00 0.163E+00 0.353E+00 0.288E-03 0.111E-02 0.233E-03
-.201E+03 -.101E+03 -.764E+02 0.202E+03 0.101E+03 0.762E+02 -.229E+00 -.250E+00 0.157E+00 -.910E-04 0.169E-02 0.733E-04
-.463E+02 0.815E+02 -.230E+03 0.464E+02 -.815E+02 0.231E+03 -.105E+00 -.203E-01 -.169E+00 0.865E-03 0.732E-03 0.118E-02
0.134E+03 0.239E+03 -.753E+02 -.134E+03 -.242E+03 0.761E+02 0.469E+00 0.300E+01 -.888E+00 -.426E-03 -.257E-02 0.328E-03
0.254E+03 -.911E+02 -.805E+02 -.256E+03 0.927E+02 0.816E+02 0.237E+01 -.162E+01 -.109E+01 -.127E-02 0.194E-02 0.117E-02
-.244E+03 0.126E+03 0.470E+02 0.247E+03 -.127E+03 -.476E+02 -.308E+01 0.504E+00 0.651E+00 0.994E-03 -.252E-03 -.111E-02
0.523E+02 0.155E+03 0.233E+03 -.535E+02 -.156E+03 -.236E+03 0.112E+01 0.107E+01 0.289E+01 -.367E-03 0.787E-03 -.109E-02
-.401E+02 -.257E+02 -.564E+02 0.415E+02 0.252E+02 0.617E+02 -.142E+01 0.576E+00 -.530E+01 -.300E-03 -.197E-03 -.531E-03
-.756E+02 -.203E+02 0.341E+02 0.803E+02 0.201E+02 -.370E+02 -.464E+01 0.229E+00 0.290E+01 -.500E-03 -.273E-03 -.594E-04
0.411E+01 -.808E+02 0.554E+01 -.608E+01 0.857E+02 -.613E+01 0.196E+01 -.481E+01 0.599E+00 -.687E-04 -.514E-03 -.210E-03
0.301E+02 -.679E+02 0.398E+02 -.322E+02 0.726E+02 -.406E+02 0.201E+01 -.475E+01 0.858E+00 0.383E-03 -.416E-03 0.117E-03
0.472E+02 0.236E+02 0.501E+02 -.512E+02 -.273E+02 -.510E+02 0.401E+01 0.372E+01 0.901E+00 0.596E-03 0.284E-03 0.182E-03
-.430E+02 -.128E-01 0.728E+02 0.469E+02 -.823E+00 -.766E+02 -.386E+01 0.852E+00 0.379E+01 -.312E-03 -.350E-04 0.600E-03
0.978E+02 -.243E+02 0.849E+02 -.104E+03 0.232E+02 -.900E+02 0.618E+01 0.103E+01 0.510E+01 -.101E-04 0.183E-03 -.576E-03
0.403E+02 -.215E+02 -.319E+02 -.457E+02 0.202E+02 0.365E+02 0.538E+01 0.132E+01 -.468E+01 0.112E-02 0.204E-03 -.106E-02
-.819E+02 0.291E+02 -.106E+01 0.853E+02 -.331E+02 -.506E+00 -.341E+01 0.397E+01 0.156E+01 0.159E-03 0.909E-04 -.852E-04
-.390E+02 -.601E+02 0.197E+02 0.390E+02 0.638E+02 -.238E+02 0.506E-01 -.373E+01 0.409E+01 0.185E-04 0.242E-03 -.189E-03
-.558E+02 -.436E+02 -.631E+02 0.581E+02 0.459E+02 0.674E+02 -.230E+01 -.235E+01 -.427E+01 -.225E-04 0.151E-03 -.266E-04
-.350E+02 -.106E+02 -.847E+02 0.375E+02 0.125E+02 0.891E+02 -.250E+01 -.187E+01 -.440E+01 0.262E-04 0.343E-04 0.346E-04
-.459E+02 0.699E+02 -.287E+02 0.486E+02 -.743E+02 0.272E+02 -.273E+01 0.448E+01 0.154E+01 0.151E-03 0.550E-04 0.185E-03
0.465E+02 0.298E+02 -.668E+02 -.515E+02 -.315E+02 0.684E+02 0.499E+01 0.163E+01 -.160E+01 0.147E-03 0.110E-03 0.246E-03
0.306E+02 -.759E+02 -.605E+02 -.336E+02 0.802E+02 0.622E+02 0.306E+01 -.422E+01 -.169E+01 0.176E-03 0.109E-03 0.819E-05
-.157E+02 0.851E+02 0.194E+01 0.201E+02 -.882E+02 -.368E+01 -.432E+01 0.312E+01 0.174E+01 0.136E-03 -.354E-03 -.544E-04
0.286E+02 0.447E+02 -.790E+02 -.290E+02 -.454E+02 0.842E+02 0.450E+00 0.632E+00 -.521E+01 -.890E-04 -.285E-03 0.321E-03
0.745E+02 0.587E+02 0.182E+02 -.789E+02 -.608E+02 -.204E+02 0.443E+01 0.210E+01 0.220E+01 -.171E-03 -.355E-03 -.530E-05
0.918E+02 0.503E+01 0.182E+02 -.965E+02 -.641E+01 -.205E+02 0.470E+01 0.137E+01 0.223E+01 -.464E-03 0.913E-04 -.111E-04
0.446E+02 -.767E+02 -.907E+00 -.437E+02 0.821E+02 -.461E+00 -.930E+00 -.533E+01 0.137E+01 -.204E-04 0.459E-03 0.821E-04
0.484E+02 -.104E+02 -.801E+02 -.491E+02 0.102E+02 0.853E+02 0.699E+00 0.194E+00 -.523E+01 -.159E-03 0.194E-03 0.414E-03
-.734E+02 0.130E+02 -.409E+02 0.758E+02 -.112E+02 0.455E+02 -.238E+01 -.180E+01 -.466E+01 0.212E-03 0.657E-04 -.527E-04
-.479E+02 0.838E+02 0.930E+01 0.490E+02 -.891E+02 -.962E+01 -.112E+01 0.525E+01 0.311E+00 0.163E-03 -.338E-04 -.113E-03
-.692E+02 -.649E+01 0.610E+02 0.717E+02 0.891E+01 -.651E+02 -.251E+01 -.241E+01 0.408E+01 0.936E-04 0.101E-03 -.230E-03
-.186E+02 -.894E+00 0.911E+02 0.206E+02 0.312E+01 -.954E+02 -.209E+01 -.222E+01 0.438E+01 0.525E-04 0.227E-03 -.200E-03
0.715E+02 0.221E+02 0.504E+02 -.770E+02 -.211E+02 -.505E+02 0.550E+01 -.962E+00 0.342E-01 0.244E-03 0.882E-04 -.310E-03
-.901E+00 0.886E+02 0.380E+02 0.153E+01 -.939E+02 -.385E+02 -.629E+00 0.531E+01 0.476E+00 0.337E-04 -.497E-04 -.160E-03
0.137E+03 -.350E+03 0.133E+03 -.113E+03 0.374E+03 -.118E+03 -.238E+02 -.239E+02 -.147E+02 0.586E-02 0.225E-02 0.110E-02
-----------------------------------------------------------------------------------------------
0.262E+02 0.970E+00 0.124E+02 -.142E-12 0.568E-13 0.298E-12 -.262E+02 -.992E+00 -.123E+02 0.146E-01 0.651E-02 -.471E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.61479 7.74590 8.02056 0.001249 -0.015330 0.011549
9.45640 10.78633 5.61489 0.012556 -0.009408 -0.013632
5.72056 6.98866 8.25846 0.001026 -0.005123 0.003633
8.49020 6.24461 6.93841 -0.000151 0.003525 -0.004050
10.35140 11.85259 6.02174 -0.006888 0.001185 -0.000401
8.91283 10.96655 4.28063 0.012809 -0.001944 -0.000519
8.77888 8.43822 9.74561 0.003569 -0.000586 0.002877
10.16833 8.96016 9.38009 0.000038 0.007515 0.000826
8.81651 7.36760 10.83737 0.002093 -0.000957 0.004941
5.55143 5.60352 8.66092 -0.007824 -0.001716 0.000045
4.65453 7.85270 8.73588 0.002698 -0.006028 0.002843
9.92700 6.03238 6.94420 -0.002732 0.004940 -0.000731
7.87143 5.76699 5.71393 -0.015774 0.007789 -0.004193
10.62547 11.73136 7.08031 0.005861 -0.004551 0.001198
11.28252 11.80817 5.43189 0.007342 0.017114 -0.012724
9.92955 12.87545 5.89182 -0.019988 0.003075 0.004775
8.48739 11.98073 4.10315 -0.006989 0.002579 0.003669
8.11533 10.22983 4.10740 0.012884 -0.024711 -0.012724
9.69424 10.80180 3.52006 0.023691 0.016672 -0.013440
6.39435 9.32424 6.44707 0.015368 -0.004778 -0.005270
8.68919 10.64270 6.27979 0.010146 -0.017061 -0.008040
10.84143 8.14834 9.06650 0.002026 0.009954 -0.001294
10.14535 9.70173 8.56875 -0.008011 0.007925 0.001953
10.63140 9.43820 10.26140 0.001924 0.010964 0.000435
9.33023 7.75737 11.73364 -0.000050 -0.000189 0.010210
9.36766 6.47090 10.51317 0.004653 0.002307 0.004623
7.81017 7.04713 11.14646 0.001150 -0.001733 -0.001111
8.15782 9.28419 10.08487 0.001644 0.001272 0.006433
6.40547 4.99942 8.32042 -0.009501 -0.014812 -0.000937
5.45766 5.47848 9.76222 -0.003992 -0.008604 -0.000295
4.63437 5.17638 8.20955 -0.008938 0.002291 -0.001545
3.68759 7.56451 8.27782 -0.000103 -0.007152 0.005952
4.85066 8.90053 8.46289 -0.002044 -0.002540 -0.000467
4.51418 7.80714 9.83822 0.003749 -0.001345 0.004732
10.38041 6.40004 7.87557 -0.007562 -0.007671 0.004617
10.15176 4.94918 6.87631 -0.003018 0.003356 -0.010695
10.44386 6.52881 6.09636 0.006173 0.012581 0.006973
8.30923 6.22982 4.80439 -0.022624 0.013925 -0.006281
6.78975 5.96813 5.71633 -0.008360 -0.000636 0.011829
8.00819 4.67113 5.61824 -0.005309 0.005624 -0.005543
7.13956 9.47165 7.05735 0.007208 0.002285 0.009782
-----------------------------------------------------------------------------------
total drift: 0.023013 -0.015973 0.023586
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -214.8996052678 eV
energy without entropy= -214.9253645353 energy(sigma->0) = -214.90819169
d Force = 0.7521425E-03[ 0.713E-03, 0.791E-03] d Energy = 0.7583554E-03-0.621E-05
d Force =-0.1665755E+00[-0.163E+00,-0.170E+00] d Ewald =-0.1665765E+00 0.102E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.403E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 19.3372
eigenvalue spectrum of G is 83.5606 83.5606 45.3059 45.3059 7.5132 7.5132 4.2797 4.2797 1.7791 1.7791
1.3909 1.3909 1.2022 0.5321 0.6649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1032436E-02 (-0.3952987E-01)
number of electron 98.0000007 magnetization
augmentation part 10.2464564 magnetization
free energy = -0.214900633377E+03 energy without entropy= -0.214926395564E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 2) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.3900931E-03 (-0.5867903E-03)
number of electron 98.0000007 magnetization
augmentation part 10.2463825 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3835
1.3835
free energy = -0.214901023470E+03 energy without entropy= -0.214926761662E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 3) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1815591E-04 (-0.2605681E-04)
number of electron 98.0000007 magnetization
augmentation part 10.2462782 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6068
0.9785 2.2352
free energy = -0.214901005314E+03 energy without entropy= -0.214926770406E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 4) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.5412688E-04 (-0.3157792E-04)
number of electron 98.0000007 magnetization
augmentation part 10.2461903 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2040
2.3285 1.0056 0.2778
free energy = -0.214901059441E+03 energy without entropy= -0.214926943317E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 5) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.4859416E-04 (-0.2195942E-04)
number of electron 98.0000007 magnetization
augmentation part 10.2463235 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2069
2.3761 1.1015 1.1015 0.2485
free energy = -0.214901010847E+03 energy without entropy= -0.214926782310E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 6) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) :-0.1416087E-04 (-0.1091274E-05)
number of electron 98.0000007 magnetization
augmentation part 10.2463324 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2364
2.4335 1.4629 1.2105 0.8250 0.2500
free energy = -0.214901025008E+03 energy without entropy= -0.214926784901E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 7) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.1068683E-05 (-0.2182545E-06)
number of electron 98.0000007 magnetization
augmentation part 10.2463324 magnetization
free energy = -0.214901026077E+03 energy without entropy= -0.214926784685E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.5444 2 -72.0114 3 -72.2710 4 -72.3772 5 -58.1265
6 -58.0864 7 -58.6012 8 -58.1086 9 -58.1950 10 -58.3474
11 -58.3958 12 -58.4651 13 -58.3943 14 -41.0761 15 -40.8935
16 -40.7098 17 -40.6892 18 -41.0102 19 -40.8618 20 -43.6143
21 -41.8694 22 -41.3892 23 -41.3360 24 -41.3270 25 -41.3919
26 -41.4382 27 -41.4743 28 -41.5613 29 -41.1930 30 -40.9485
31 -41.0096 32 -41.0434 33 -41.2756 34 -40.9765 35 -41.4524
36 -41.1016 37 -40.9677 38 -40.9592 39 -41.2716 40 -41.0507
41 -79.2491
E-fermi : -3.9659 XC(G=0): -1.3373 alpha+bet : -0.6947
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3784 2.00000
2 -25.1655 2.00000
3 -25.0497 2.00000
4 -24.9709 2.00000
5 -24.9470 2.00000
6 -22.8785 2.00000
7 -21.4832 2.00000
8 -21.4253 2.00000
9 -21.1810 2.00000
10 -19.1177 2.00000
11 -16.7794 2.00000
12 -16.6982 2.00000
13 -16.6282 2.00000
14 -16.4684 2.00000
15 -14.5895 2.00000
16 -14.4988 2.00000
17 -14.1178 2.00000
18 -13.8788 2.00000
19 -12.0510 2.00000
20 -11.1994 2.00000
21 -10.9026 2.00000
22 -10.7606 2.00000
23 -10.5320 2.00000
24 -10.3596 2.00000
25 -10.2420 2.00000
26 -10.1938 2.00000
27 -10.1114 2.00000
28 -10.0522 2.00000
29 -9.9126 2.00000
30 -9.8908 2.00000
31 -9.5735 2.00000
32 -9.0470 2.00000
33 -8.7604 2.00000
34 -8.6952 2.00000
35 -8.6750 2.00000
36 -8.5066 2.00000
37 -8.3129 2.00000
38 -8.1857 2.00000
39 -8.1154 2.00000
40 -8.0067 2.00000
41 -7.9477 2.00000
42 -7.8838 2.00000
43 -7.2093 2.00000
44 -6.8386 2.00000
45 -6.4158 2.00000
46 -6.0463 2.00000
47 -4.4064 2.00788
48 -4.1372 2.00629
49 -4.1282 1.98583
50 -1.0218 -0.00000
51 -0.3251 -0.00000
52 -0.1607 -0.00000
53 0.0901 -0.00000
54 0.2096 -0.00000
55 0.3203 -0.00000
56 0.4061 -0.00000
57 0.6055 -0.00000
58 0.6832 -0.00000
59 0.7595 -0.00000
60 0.7977 -0.00000
61 0.8445 -0.00000
62 0.8905 -0.00000
63 1.0475 -0.00000
64 1.0954 -0.00000
65 1.1007 -0.00000
66 1.1548 -0.00000
67 1.2322 -0.00000
68 1.3021 -0.00000
69 1.3383 -0.00000
70 1.4142 0.00000
71 1.4691 0.00000
72 1.5546 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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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0.010 -24.704 0.017 0.002 -0.021 -0.005 7.389 -0.008
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0.029 0.002 0.008 -24.683 0.012 -0.013 -0.001 -0.004
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.14920 12.14920 12.14920
Ewald 2375.12566 2354.56139 1834.40946 785.56418 -318.86788 -161.10202
Hartree 3616.15976 3746.65396 3257.88604 700.29978 -332.19878 -214.43726
E(xc) -383.56671 -384.15469 -384.25879 0.19281 0.10682 0.18259
Local -7036.21533 -7170.61326 -6157.07317 -1482.98900 656.32290 385.74014
n-local -109.12596 -112.29617 -113.86360 0.88949 2.50700 2.33022
augment 191.24385 193.00999 191.90519 -0.41380 -0.64462 -1.22040
Kinetic 1329.57514 1355.82639 1354.20045 -3.18353 -7.25208 -11.43913
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.6543896 -4.8631845 -4.6452027 0.3599217 -0.0266478 0.0541339
in kB -2.2095282 -2.3086471 -2.2051670 0.1708617 -0.0126502 0.0256984
external PRESSURE = -2.2411141 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.262E+02 0.937E+00 0.124E+02 0.995E-13 0.284E-12 -.426E-13 -.262E+02 -.945E+00 -.124E+02 0.312E-02 -.304E-02 -.361E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.61410 7.74455 8.02219 -0.004324 -0.009511 0.007224
9.45937 10.78639 5.61311 0.007740 -0.009409 -0.009477
5.71953 6.98753 8.25884 0.002394 -0.004204 0.003222
8.48891 6.24364 6.93891 -0.000292 0.001561 -0.008520
10.35251 11.85396 6.02067 0.004711 0.007925 0.001036
8.91623 10.96642 4.27867 0.005118 -0.003918 -0.009921
8.77759 8.43806 9.74716 0.002835 -0.000317 0.003597
10.16617 8.96135 9.38019 0.002715 0.008342 0.001290
8.81701 7.36790 10.83941 0.003478 0.000750 0.002902
5.55129 5.60218 8.66115 -0.009314 -0.001357 0.000461
4.65357 7.85121 8.73716 0.001288 -0.008625 0.003286
9.92588 6.03203 6.94310 -0.001110 0.003742 0.000438
7.86941 5.76797 5.71379 -0.009062 0.003712 -0.002749
10.63009 11.72992 7.07836 0.003193 -0.001229 -0.009518
11.28238 11.81349 5.42756 -0.006765 0.017941 -0.002227
9.92766 12.87656 5.89492 -0.015159 -0.008524 0.006390
8.48548 11.97917 4.10260 -0.001034 -0.011521 0.004128
8.12255 10.22525 4.10304 0.026519 -0.010389 -0.010939
9.70024 10.80720 3.51887 0.009548 0.018894 -0.004136
6.39671 9.32508 6.44825 0.013256 -0.005133 -0.007431
8.69211 10.64131 6.27792 0.014855 -0.016544 -0.012075
10.83984 8.14993 9.06668 0.002405 0.010280 -0.001233
10.14158 9.70220 8.56815 -0.007559 0.006423 0.003897
10.62956 9.44077 10.26065 0.000766 0.009622 -0.000661
9.33141 7.75827 11.73509 -0.001011 -0.000214 0.009054
9.36850 6.47154 10.51488 0.004757 0.001629 0.005418
7.81117 7.04683 11.14954 0.001721 -0.001709 -0.001123
8.15580 9.28362 10.08629 0.002236 -0.000528 0.005815
6.40566 4.99868 8.32039 -0.009597 -0.014754 -0.001036
5.45789 5.47689 9.76247 -0.004152 -0.008449 -0.000496
4.63443 5.17441 8.20993 -0.008366 0.003343 -0.001180
3.68636 7.56289 8.27962 0.001682 -0.007214 0.005959
4.84914 8.89916 8.46442 -0.000871 -0.001640 -0.001143
4.51376 7.80522 9.83959 0.004499 -0.001163 0.003862
10.37979 6.39782 7.87504 -0.007877 -0.007806 0.003457
10.15101 4.94898 6.87275 -0.003670 0.005822 -0.010305
10.44203 6.53044 6.09589 0.005017 0.011608 0.008966
8.30599 6.23302 4.80470 -0.023339 0.012662 -0.003738
6.78762 5.96805 5.71769 -0.010351 -0.000129 0.011884
8.00718 4.67229 5.61589 -0.005800 0.010169 -0.005139
7.14159 9.47135 7.05911 0.008922 -0.000138 0.010760
-----------------------------------------------------------------------------------
total drift: 0.020379 -0.010586 0.018751
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -214.9010260765 eV
energy without entropy= -214.9267846845 energy(sigma->0) = -214.90961228
d Force = 0.1415164E-02[ 0.135E-02, 0.148E-02] d Energy = 0.1420809E-02-0.565E-05
d Force = 0.2258094E+01[ 0.227E+01, 0.225E+01] d Ewald = 0.2258098E+01-0.355E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.356E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 19.4066
eigenvalue spectrum of G is 80.0877 80.0877 45.8574 45.8574 10.2242 10.2242 4.6486 4.6486 1.6557 1.6557
1.5014 1.5014 1.2029 1.2029 0.7425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.5784423E-04 (-0.2409878E-01)
number of electron 98.0000010 magnetization
augmentation part 10.2471560 magnetization
free energy = -0.214900967164E+03 energy without entropy= -0.214926720238E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 2) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2112786E-03 (-0.3667345E-03)
number of electron 98.0000010 magnetization
augmentation part 10.2473853 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0809
1.0809
free energy = -0.214901178442E+03 energy without entropy= -0.214927029642E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 3) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.5851681E-04 (-0.4022630E-04)
number of electron 98.0000010 magnetization
augmentation part 10.2475139 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8920
1.4741 0.3099
free energy = -0.214901236959E+03 energy without entropy= -0.214926978272E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 4) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1064638E-03 (-0.2507593E-04)
number of electron 98.0000010 magnetization
augmentation part 10.2472051 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1565
2.2295 0.9892 0.2508
free energy = -0.214901130495E+03 energy without entropy= -0.214926927267E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 5) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.3699136E-04 (-0.5825325E-05)
number of electron 98.0000010 magnetization
augmentation part 10.2471966 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2138
2.3141 1.1445 1.1445 0.2521
free energy = -0.214901167487E+03 energy without entropy= -0.214926924957E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 6) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.1784647E-06 (-0.8156602E-06)
number of electron 98.0000010 magnetization
augmentation part 10.2471966 magnetization
free energy = -0.214901167665E+03 energy without entropy= -0.214926933461E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.5432 2 -72.0101 3 -72.2703 4 -72.3749 5 -58.1223
6 -58.0817 7 -58.6003 8 -58.1074 9 -58.1947 10 -58.3473
11 -58.3938 12 -58.4639 13 -58.3930 14 -41.0835 15 -40.9023
16 -40.7199 17 -40.6984 18 -41.0241 19 -40.8692 20 -43.6141
21 -41.8683 22 -41.3883 23 -41.3364 24 -41.3265 25 -41.3910
26 -41.4372 27 -41.4735 28 -41.5614 29 -41.1927 30 -40.9473
31 -41.0091 32 -41.0427 33 -41.2711 34 -40.9753 35 -41.4515
36 -41.1039 37 -40.9664 38 -40.9584 39 -41.2704 40 -41.0542
41 -79.2496
E-fermi : -3.9636 XC(G=0): -1.3304 alpha+bet : -0.6947
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3779 2.00000
2 -25.1644 2.00000
3 -25.0486 2.00000
4 -24.9697 2.00000
5 -24.9457 2.00000
6 -22.8790 2.00000
7 -21.4811 2.00000
8 -21.4258 2.00000
9 -21.1820 2.00000
10 -19.1161 2.00000
11 -16.7812 2.00000
12 -16.6978 2.00000
13 -16.6288 2.00000
14 -16.4768 2.00000
15 -14.5889 2.00000
16 -14.5073 2.00000
17 -14.1169 2.00000
18 -13.8783 2.00000
19 -12.0507 2.00000
20 -11.2023 2.00000
21 -10.9026 2.00000
22 -10.7597 2.00000
23 -10.5325 2.00000
24 -10.3592 2.00000
25 -10.2420 2.00000
26 -10.1939 2.00000
27 -10.1116 2.00000
28 -10.0514 2.00000
29 -9.9148 2.00000
30 -9.8950 2.00000
31 -9.5742 2.00000
32 -9.0467 2.00000
33 -8.7611 2.00000
34 -8.6941 2.00000
35 -8.6763 2.00000
36 -8.5121 2.00000
37 -8.3135 2.00000
38 -8.1843 2.00000
39 -8.1158 2.00000
40 -8.0090 2.00000
41 -7.9498 2.00000
42 -7.8895 2.00000
43 -7.2070 2.00000
44 -6.8406 2.00000
45 -6.4126 2.00000
46 -6.0468 2.00000
47 -4.4042 2.00787
48 -4.1354 2.00724
49 -4.1255 1.98489
50 -1.0207 -0.00000
51 -0.3250 -0.00000
52 -0.1617 -0.00000
53 0.0903 -0.00000
54 0.2096 -0.00000
55 0.3196 -0.00000
56 0.4046 -0.00000
57 0.6049 -0.00000
58 0.6869 -0.00000
59 0.7602 -0.00000
60 0.7993 -0.00000
61 0.8551 -0.00000
62 0.8993 -0.00000
63 1.0489 -0.00000
64 1.0970 -0.00000
65 1.1035 -0.00000
66 1.1566 -0.00000
67 1.2366 -0.00000
68 1.3095 -0.00000
69 1.3435 -0.00000
70 1.4191 0.00000
71 1.4707 0.00000
72 1.5583 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-24.682 0.010 -0.003 0.029 0.016 7.378 -0.005 0.001
0.010 -24.703 0.017 0.003 -0.021 -0.005 7.388 -0.008
-0.003 0.017 -24.707 0.008 -0.008 0.001 -0.008 7.390
0.029 0.003 0.008 -24.682 0.012 -0.013 -0.001 -0.003
0.016 -0.021 -0.008 0.012 -24.680 -0.007 0.010 0.004
7.378 -0.005 0.001 -0.013 -0.007 2.500 0.002 -0.001
-0.005 7.388 -0.008 -0.001 0.010 0.002 2.496 0.003
0.001 -0.008 7.390 -0.003 0.004 -0.001 0.003 2.497
-0.013 -0.001 -0.003 7.379 -0.005 0.006 0.001 0.002
-0.007 0.010 0.004 -0.005 7.377 0.001 -0.005 -0.002
0.001 0.003 0.000 0.001 0.001 0.000 -0.002 0.003
-0.001 -0.007 0.001 -0.003 -0.003 -0.000 0.005 -0.005
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0.001 0.001 0.002 -0.008 -0.003 0.000 -0.004 -0.004
total augmentation occupancy for first ion, spin component: 1
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-0.000 2.004 0.000 -0.000 -0.000 -0.001 0.019 0.003 -0.002 0.000 0.005 0.005 -0.070 0.015 0.102 0.045
-0.000 0.000 2.003 0.001 -0.001 -0.001 0.003 0.013 0.004 -0.002 0.001 -0.003 0.039 0.089 0.079 -0.022
0.000 -0.000 0.001 2.004 0.000 0.003 -0.002 0.004 0.017 0.000 0.001 0.002 0.102 0.098 0.087 -0.061
0.000 -0.000 -0.001 0.000 2.003 0.008 0.000 -0.002 0.000 0.016 0.005 0.001 -0.039 0.078 -0.052 0.026
0.017 -0.001 -0.001 0.003 0.008 0.100 -0.010 0.003 0.016 0.066 0.006 -0.003 -0.018 0.291 -0.238 0.007
-0.001 0.019 0.003 -0.002 0.000 -0.010 0.103 0.012 -0.008 0.017 0.044 0.000 -0.368 0.065 0.286 0.124
-0.001 0.003 0.013 0.004 -0.002 0.003 0.012 0.057 0.016 0.005 -0.006 -0.008 0.096 0.094 0.269 -0.023
0.003 -0.002 0.004 0.017 0.000 0.016 -0.008 0.016 0.094 -0.001 0.023 -0.001 0.281 0.198 0.095 -0.082
0.008 0.000 -0.002 0.000 0.016 0.066 0.017 0.005 -0.001 0.103 0.021 -0.005 -0.152 0.236 -0.210 0.057
0.001 0.005 0.001 0.001 0.005 0.006 0.044 -0.006 0.023 0.021 1.717 0.093 -0.069 0.087 0.006 0.033
0.000 0.005 -0.003 0.002 0.001 -0.003 0.000 -0.008 -0.001 -0.005 0.093 0.012 -0.009 -0.039 -0.033 0.002
0.016 -0.070 0.039 0.102 -0.039 -0.018 -0.368 0.096 0.281 -0.152 -0.069 -0.009 3.955 0.328 -0.049 -1.304
0.102 0.015 0.089 0.098 0.078 0.291 0.065 0.094 0.198 0.236 0.087 -0.039 0.328 3.404 0.138 -0.092
-0.088 0.102 0.079 0.087 -0.052 -0.238 0.286 0.269 0.095 -0.210 0.006 -0.033 -0.049 0.138 3.910 0.045
-0.008 0.045 -0.022 -0.061 0.026 0.007 0.124 -0.023 -0.082 0.057 0.033 0.002 -1.304 -0.092 0.045 0.452
-0.061 -0.011 -0.053 -0.058 -0.048 -0.086 -0.023 -0.030 -0.055 -0.077 0.003 0.013 -0.091 -0.981 -0.033 0.026
0.053 -0.061 -0.048 -0.051 0.032 0.078 -0.084 -0.078 -0.021 0.070 0.027 0.011 0.045 -0.033 -1.207 -0.021
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.14920 12.14920 12.14920
Ewald 2374.77660 2355.93046 1835.44394 785.94632 -318.71886 -160.36684
Hartree 3616.29897 3747.79428 3258.66701 700.53619 -332.16074 -213.81383
E(xc) -383.59618 -384.18198 -384.28464 0.19385 0.10748 0.18293
Local -7036.12407 -7173.05528 -6158.75142 -1483.61283 656.17606 384.41120
n-local -109.19263 -112.36608 -113.94179 0.89772 2.51229 2.33263
augment 191.25320 193.00872 191.89839 -0.41347 -0.64664 -1.22136
Kinetic 1329.87193 1355.98520 1354.25039 -3.22501 -7.31698 -11.51695
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.5629745 -4.7354679 -4.5689254 0.3227824 -0.0473843 0.0077775
in kB -2.1661316 -2.2480176 -2.1689566 0.1532310 -0.0224942 0.0036921
external PRESSURE = -2.1943686 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.626E-01 -.326E+02 -.994E+02 0.169E+01 0.322E+02 0.103E+03 -.176E+01 0.355E+00 -.404E+01 0.485E-02 0.750E-02 -.416E-02
-.748E+02 -.129E+02 0.446E+02 0.864E+02 -.778E+01 -.435E+02 -.116E+02 0.207E+02 -.113E+01 -.326E-02 -.212E-02 0.422E-03
0.230E+03 0.758E+02 0.135E+02 -.225E+03 -.733E+02 -.291E+02 -.496E+01 -.244E+01 0.155E+02 0.717E-03 0.513E-03 -.870E-03
-.796E+02 0.200E+03 0.802E+02 0.722E+02 -.203E+03 -.673E+02 0.740E+01 0.279E+01 -.129E+02 0.157E-02 0.204E-02 -.274E-02
-.139E+03 -.164E+03 -.168E+02 0.141E+03 0.166E+03 0.173E+02 -.141E+01 -.219E+01 -.502E+00 -.317E-02 -.240E-02 0.140E-04
0.353E+02 -.628E+02 0.205E+03 -.363E+02 0.634E+02 -.207E+03 0.988E+00 -.596E+00 0.241E+01 -.702E-03 -.148E-02 0.350E-02
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0.134E+03 0.239E+03 -.752E+02 -.135E+03 -.242E+03 0.761E+02 0.473E+00 0.300E+01 -.887E+00 -.719E-03 -.233E-02 -.224E-03
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0.525E+02 0.155E+03 0.233E+03 -.536E+02 -.156E+03 -.236E+03 0.113E+01 0.107E+01 0.289E+01 -.371E-03 0.370E-04 -.211E-02
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0.426E+01 -.809E+02 0.529E+01 -.626E+01 0.857E+02 -.587E+01 0.197E+01 -.482E+01 0.579E+00 -.166E-03 -.736E-03 -.433E-04
0.304E+02 -.678E+02 0.398E+02 -.325E+02 0.725E+02 -.406E+02 0.204E+01 -.475E+01 0.863E+00 0.345E-03 -.850E-03 0.485E-03
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0.306E+02 -.759E+02 -.605E+02 -.337E+02 0.801E+02 0.622E+02 0.306E+01 -.422E+01 -.169E+01 0.117E-03 0.351E-03 0.221E-04
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0.286E+02 0.447E+02 -.789E+02 -.290E+02 -.454E+02 0.841E+02 0.449E+00 0.635E+00 -.521E+01 -.867E-04 -.399E-03 0.464E-03
0.746E+02 0.586E+02 0.182E+02 -.790E+02 -.607E+02 -.204E+02 0.444E+01 0.210E+01 0.220E+01 -.266E-03 -.519E-03 -.144E-03
0.919E+02 0.503E+01 0.182E+02 -.966E+02 -.641E+01 -.204E+02 0.470E+01 0.137E+01 0.222E+01 -.574E-03 0.343E-04 -.257E-03
0.447E+02 -.767E+02 -.809E+00 -.437E+02 0.820E+02 -.564E+00 -.929E+00 -.532E+01 0.137E+01 0.203E-04 0.406E-03 -.735E-05
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-.478E+02 0.839E+02 0.955E+01 0.489E+02 -.891E+02 -.989E+01 -.111E+01 0.526E+01 0.330E+00 0.266E-03 -.134E-03 -.134E-04
-.693E+02 -.663E+01 0.609E+02 0.718E+02 0.906E+01 -.650E+02 -.252E+01 -.242E+01 0.407E+01 0.138E-03 0.239E-03 -.304E-03
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0.715E+02 0.222E+02 0.503E+02 -.771E+02 -.212E+02 -.503E+02 0.550E+01 -.950E+00 0.159E-01 0.644E-04 0.237E-04 -.533E-03
-.994E+00 0.886E+02 0.382E+02 0.163E+01 -.939E+02 -.387E+02 -.640E+00 0.531E+01 0.485E+00 -.689E-04 -.215E-03 -.287E-03
0.137E+03 -.350E+03 0.132E+03 -.113E+03 0.374E+03 -.117E+03 -.237E+02 -.239E+02 -.149E+02 0.617E-02 0.448E-02 -.138E-02
-----------------------------------------------------------------------------------------------
0.261E+02 0.103E+01 0.125E+02 -.313E-12 0.568E-13 0.199E-12 -.261E+02 -.105E+01 -.124E+02 0.120E-01 0.112E-01 -.100E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.61511 7.74476 8.02202 0.001662 -0.011533 0.012884
9.45622 10.78605 5.61391 0.023802 -0.004329 -0.012488
5.72069 6.98780 8.25838 0.002872 -0.002666 0.001064
8.49001 6.24523 6.93728 -0.008534 0.006141 0.003787
10.35037 11.85292 6.02218 -0.021909 -0.021276 -0.012998
8.91412 10.96522 4.27900 0.036244 0.009070 0.014986
8.77934 8.43837 9.74712 0.005847 0.000352 -0.002202
10.16811 8.96222 9.38088 -0.003392 0.005493 0.002294
8.81733 7.36788 10.83880 0.003921 -0.005631 0.009437
5.55046 5.60281 8.66038 -0.007067 -0.007860 0.002472
4.65545 7.85237 8.73624 -0.001264 -0.000815 0.002413
9.92636 6.03199 6.94316 0.003152 0.008929 -0.000514
7.86917 5.76812 5.71376 -0.012619 0.014699 -0.004690
10.62768 11.72869 7.07888 0.008528 -0.008208 0.021662
11.27937 11.81173 5.42989 0.023105 0.016132 -0.022645
9.92703 12.87480 5.89694 -0.030674 0.024273 0.000962
8.48334 11.97632 4.10122 -0.015046 0.022780 0.005019
8.12254 10.22453 4.10247 -0.013183 -0.048663 -0.015683
9.69818 10.80662 3.52060 0.035445 0.012274 -0.024866
6.40094 9.32459 6.44529 0.016131 -0.003262 -0.003483
8.68925 10.64037 6.27848 0.005994 -0.017798 -0.004671
10.84261 8.15173 9.06688 0.001100 0.007562 -0.001110
10.14293 9.70344 8.56942 -0.007017 0.009601 -0.000205
10.63103 9.44174 10.26151 0.000230 0.008788 0.001041
9.32997 7.75713 11.73601 0.000502 0.001721 0.006169
9.36910 6.47150 10.51464 0.005363 0.002902 0.005407
7.81100 7.04647 11.14716 0.002256 -0.000838 -0.002021
8.15776 9.28404 10.08600 -0.000840 0.001162 0.006948
6.40360 4.99771 8.31922 -0.009993 -0.012946 -0.000471
5.45699 5.47715 9.76168 -0.003279 -0.007834 -0.001070
4.63270 5.17682 8.20930 -0.008226 0.002757 -0.001621
3.68797 7.56380 8.27949 0.000904 -0.006377 0.005790
4.85146 8.90000 8.46199 -0.002735 -0.005667 0.000560
4.51615 7.80787 9.83873 0.003711 -0.001485 0.005845
10.37936 6.39546 7.87646 -0.008401 -0.007181 0.004738
10.14997 4.94905 6.87133 0.000178 -0.003449 -0.010689
10.44501 6.53120 6.09804 0.004616 0.012506 0.004780
8.30294 6.23326 4.80349 -0.020548 0.013535 -0.006628
6.78706 5.96671 5.71972 -0.009023 0.000261 0.011626
8.00812 4.67302 5.61635 -0.004046 -0.003718 -0.007078
7.14229 9.47204 7.06032 0.002232 0.000599 0.005252
-----------------------------------------------------------------------------------
total drift: 0.016343 -0.012852 0.019354
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -214.9011676650 eV
energy without entropy= -214.9269334612 energy(sigma->0) = -214.90975626
d Force = 0.1409746E-03[-0.798E-04, 0.362E-03] d Energy = 0.1415884E-03-0.614E-06
d Force =-0.2054495E+01[-0.205E+01,-0.206E+01] d Ewald =-0.2054495E+01 0.181E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.816E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 19.9626
eigenvalue spectrum of G is 83.5972 83.5972 46.1829 46.1829 12.3560 12.3560 3.4162 3.4162 0.8554 1.3611
1.3611 1.4133 1.4133 1.2452 0.6853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.9181481E-03 (-0.2993631E+00)
number of electron 98.0000019 magnetization
augmentation part 10.2462436 magnetization
free energy = -0.214902085635E+03 energy without entropy= -0.214927881164E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 2) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.3181424E-02 (-0.4493294E-02)
number of electron 98.0000019 magnetization
augmentation part 10.2463874 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3570
1.3570
free energy = -0.214905267058E+03 energy without entropy= -0.214931036863E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 3) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2125543E-03 (-0.2067130E-03)
number of electron 98.0000019 magnetization
augmentation part 10.2460962 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4267
0.8674 1.9859
free energy = -0.214905054504E+03 energy without entropy= -0.214930868346E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 4) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.6988036E-03 (-0.1155990E-02)
number of electron 98.0000019 magnetization
augmentation part 10.2455132 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1944
2.3334 0.9989 0.2510
free energy = -0.214905753308E+03 energy without entropy= -0.214932483728E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 5) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.8544666E-03 (-0.5881335E-03)
number of electron 98.0000019 magnetization
augmentation part 10.2459996 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2013
2.3815 1.0882 1.0882 0.2471
free energy = -0.214904898841E+03 energy without entropy= -0.214930752712E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 6) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2029583E-03 (-0.1508488E-04)
number of electron 98.0000019 magnetization
augmentation part 10.2461486 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1666
2.4027 1.2362 1.2362 0.2483 0.7095
free energy = -0.214905101799E+03 energy without entropy= -0.214930919407E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 7) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.9383730E-05 (-0.1096543E-05)
number of electron 98.0000019 magnetization
augmentation part 10.2461486 magnetization
free energy = -0.214905111183E+03 energy without entropy= -0.214930933241E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.5424 2 -72.0136 3 -72.2738 4 -72.3739 5 -58.1287
6 -58.0917 7 -58.5990 8 -58.1065 9 -58.1935 10 -58.3486
11 -58.3960 12 -58.4632 13 -58.3922 14 -41.0755 15 -40.9027
16 -40.7113 17 -40.6925 18 -41.0122 19 -40.8660 20 -43.6142
21 -41.8709 22 -41.3856 23 -41.3320 24 -41.3259 25 -41.3890
26 -41.4372 27 -41.4721 28 -41.5576 29 -41.1931 30 -40.9513
31 -41.0136 32 -41.0456 33 -41.2743 34 -40.9758 35 -41.4486
36 -41.1011 37 -40.9644 38 -40.9569 39 -41.2672 40 -41.0506
41 -79.2500
E-fermi : -3.9660 XC(G=0): -1.3368 alpha+bet : -0.6947
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3779 2.00000
2 -25.1635 2.00000
3 -25.0474 2.00000
4 -24.9691 2.00000
5 -24.9448 2.00000
6 -22.8789 2.00000
7 -21.4844 2.00000
8 -21.4230 2.00000
9 -21.1795 2.00000
10 -19.1123 2.00000
11 -16.7795 2.00000
12 -16.6981 2.00000
13 -16.6273 2.00000
14 -16.4713 2.00000
15 -14.5878 2.00000
16 -14.5027 2.00000
17 -14.1177 2.00000
18 -13.8763 2.00000
19 -12.0486 2.00000
20 -11.2005 2.00000
21 -10.8993 2.00000
22 -10.7608 2.00000
23 -10.5315 2.00000
24 -10.3555 2.00000
25 -10.2410 2.00000
26 -10.1934 2.00000
27 -10.1090 2.00000
28 -10.0494 2.00000
29 -9.9121 2.00000
30 -9.8945 2.00000
31 -9.5724 2.00000
32 -9.0454 2.00000
33 -8.7611 2.00000
34 -8.6969 2.00000
35 -8.6753 2.00000
36 -8.5073 2.00000
37 -8.3114 2.00000
38 -8.1848 2.00000
39 -8.1135 2.00000
40 -8.0101 2.00000
41 -7.9495 2.00000
42 -7.8890 2.00000
43 -7.2059 2.00000
44 -6.8431 2.00000
45 -6.4126 2.00000
46 -6.0477 2.00000
47 -4.4050 2.00809
48 -4.1375 2.00670
49 -4.1280 1.98520
50 -1.0193 -0.00000
51 -0.3242 -0.00000
52 -0.1660 -0.00000
53 0.0905 -0.00000
54 0.2124 -0.00000
55 0.3203 -0.00000
56 0.4061 -0.00000
57 0.6065 -0.00000
58 0.6825 -0.00000
59 0.7612 -0.00000
60 0.7983 -0.00000
61 0.8454 -0.00000
62 0.8877 -0.00000
63 1.0501 -0.00000
64 1.0956 -0.00000
65 1.1024 -0.00000
66 1.1581 -0.00000
67 1.2326 -0.00000
68 1.2958 -0.00000
69 1.3364 -0.00000
70 1.4139 0.00000
71 1.4695 0.00000
72 1.5517 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-24.682 0.010 -0.004 0.029 0.016 7.378 -0.005 0.002
0.010 -24.702 0.017 0.003 -0.021 -0.005 7.388 -0.008
-0.004 0.017 -24.707 0.007 -0.008 0.002 -0.008 7.390
0.029 0.003 0.007 -24.682 0.011 -0.013 -0.001 -0.003
0.016 -0.021 -0.008 0.011 -24.679 -0.007 0.010 0.004
7.378 -0.005 0.002 -0.013 -0.007 2.500 0.002 -0.001
-0.005 7.388 -0.008 -0.001 0.010 0.002 2.496 0.003
0.002 -0.008 7.390 -0.003 0.004 -0.001 0.003 2.497
-0.013 -0.001 -0.003 7.378 -0.005 0.006 0.001 0.002
-0.007 0.010 0.004 -0.005 7.377 0.001 -0.005 -0.002
0.001 0.003 0.000 0.001 0.001 0.000 -0.002 0.003
-0.001 -0.007 0.001 -0.003 -0.003 -0.000 0.005 -0.005
-0.001 -0.006 -0.001 0.000 -0.002 0.000 0.004 0.000
0.000 0.002 -0.006 -0.001 0.000 -0.002 -0.003 0.001
0.001 0.000 0.001 -0.005 -0.001 -0.000 -0.002 -0.002
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0.001 0.003 -0.009 -0.001 0.001 -0.004 -0.004 0.001
0.001 0.001 0.002 -0.008 -0.003 0.000 -0.004 -0.004
total augmentation occupancy for first ion, spin component: 1
2.004 -0.000 -0.000 0.000 0.000 0.017 -0.001 -0.001 0.003 0.008 0.001 0.000 0.017 0.101 -0.088 -0.009
-0.000 2.004 0.000 -0.000 -0.000 -0.001 0.019 0.003 -0.002 0.000 0.005 0.005 -0.071 0.016 0.102 0.045
-0.000 0.000 2.003 0.001 -0.001 -0.001 0.003 0.013 0.004 -0.002 0.001 -0.003 0.038 0.089 0.079 -0.022
0.000 -0.000 0.001 2.004 0.000 0.003 -0.002 0.004 0.017 0.000 0.001 0.002 0.102 0.099 0.086 -0.061
0.000 -0.000 -0.001 0.000 2.003 0.008 0.000 -0.002 0.000 0.016 0.005 0.001 -0.040 0.078 -0.051 0.026
0.017 -0.001 -0.001 0.003 0.008 0.100 -0.010 0.002 0.016 0.066 0.006 -0.003 -0.017 0.289 -0.238 0.007
-0.001 0.019 0.003 -0.002 0.000 -0.010 0.103 0.012 -0.008 0.017 0.044 0.000 -0.368 0.066 0.286 0.124
-0.001 0.003 0.013 0.004 -0.002 0.002 0.012 0.057 0.016 0.005 -0.006 -0.008 0.095 0.094 0.270 -0.023
0.003 -0.002 0.004 0.017 0.000 0.016 -0.008 0.016 0.094 -0.000 0.023 -0.001 0.279 0.199 0.095 -0.081
0.008 0.000 -0.002 0.000 0.016 0.066 0.017 0.005 -0.000 0.103 0.021 -0.005 -0.154 0.236 -0.212 0.057
0.001 0.005 0.001 0.001 0.005 0.006 0.044 -0.006 0.023 0.021 1.717 0.093 -0.068 0.086 0.005 0.032
0.000 0.005 -0.003 0.002 0.001 -0.003 0.000 -0.008 -0.001 -0.005 0.093 0.012 -0.009 -0.039 -0.033 0.002
0.017 -0.071 0.038 0.102 -0.040 -0.017 -0.368 0.095 0.279 -0.154 -0.068 -0.009 3.956 0.328 -0.041 -1.304
0.101 0.016 0.089 0.099 0.078 0.289 0.066 0.094 0.199 0.236 0.086 -0.039 0.328 3.405 0.135 -0.092
-0.088 0.102 0.079 0.086 -0.051 -0.238 0.286 0.270 0.095 -0.212 0.005 -0.033 -0.041 0.135 3.908 0.042
-0.009 0.045 -0.022 -0.061 0.026 0.007 0.124 -0.023 -0.081 0.057 0.032 0.002 -1.304 -0.092 0.042 0.452
-0.061 -0.011 -0.053 -0.058 -0.048 -0.086 -0.023 -0.030 -0.056 -0.077 0.003 0.013 -0.091 -0.982 -0.032 0.026
0.053 -0.061 -0.048 -0.050 0.032 0.078 -0.083 -0.078 -0.021 0.071 0.028 0.011 0.042 -0.032 -1.206 -0.020
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.14920 12.14920 12.14920
Ewald 2367.20141 2352.60036 1840.53582 791.12565 -314.54250 -163.33734
Hartree 3610.00304 3744.41779 3262.55544 704.77583 -328.39427 -216.32701
E(xc) -383.56943 -384.14907 -384.24845 0.19519 0.10700 0.18215
Local -7022.42403 -7166.39653 -6167.61687 -1492.99521 648.16285 389.91435
n-local -109.13912 -112.27029 -113.84099 0.93824 2.51567 2.30547
augment 191.25616 193.00888 191.88946 -0.41647 -0.64177 -1.21801
Kinetic 1329.85432 1355.73721 1353.92549 -3.30998 -7.24853 -11.47469
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.6684449 -4.9024418 -4.6508936 0.3132559 -0.0415437 0.0449105
in kB -2.2162005 -2.3272833 -2.2078685 0.1487086 -0.0197216 0.0213199
external PRESSURE = -2.2504508 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.527E+00 -.317E+02 -.101E+03 0.125E+01 0.313E+02 0.105E+03 -.175E+01 0.356E+00 -.403E+01 -.423E-03 0.300E-02 -.311E-02
-.750E+02 -.122E+02 0.444E+02 0.867E+02 -.846E+01 -.433E+02 -.117E+02 0.207E+02 -.111E+01 0.668E-02 -.568E-03 -.708E-02
0.230E+03 0.755E+02 0.140E+02 -.225E+03 -.731E+02 -.296E+02 -.492E+01 -.245E+01 0.156E+02 -.991E-03 -.115E-02 0.113E-02
-.796E+02 0.200E+03 0.800E+02 0.722E+02 -.203E+03 -.671E+02 0.739E+01 0.290E+01 -.129E+02 -.156E-02 -.106E-04 -.876E-03
-.139E+03 -.164E+03 -.172E+02 0.140E+03 0.166E+03 0.177E+02 -.140E+01 -.219E+01 -.512E+00 -.184E-02 -.318E-02 -.483E-02
0.353E+02 -.624E+02 0.205E+03 -.363E+02 0.630E+02 -.207E+03 0.984E+00 -.606E+00 0.240E+01 0.675E-02 -.146E-02 0.127E-02
-.456E+02 -.900E+02 -.167E+03 0.458E+02 0.899E+02 0.166E+03 -.184E+00 0.166E+00 0.353E+00 -.142E-02 0.142E-02 0.567E-03
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0.134E+03 0.239E+03 -.750E+02 -.134E+03 -.242E+03 0.759E+02 0.476E+00 0.301E+01 -.887E+00 -.126E-02 -.230E-02 0.916E-03
0.254E+03 -.912E+02 -.806E+02 -.256E+03 0.928E+02 0.817E+02 0.238E+01 -.162E+01 -.110E+01 -.287E-02 -.162E-02 0.302E-02
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0.528E+02 0.154E+03 0.234E+03 -.540E+02 -.155E+03 -.237E+03 0.114E+01 0.105E+01 0.289E+01 -.353E-02 0.197E-02 -.211E-02
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0.481E+01 -.807E+02 0.462E+01 -.683E+01 0.855E+02 -.514E+01 0.200E+01 -.480E+01 0.520E+00 0.171E-03 -.131E-03 -.683E-03
0.312E+02 -.674E+02 0.395E+02 -.333E+02 0.721E+02 -.403E+02 0.210E+01 -.471E+01 0.840E+00 0.644E-03 0.149E-03 -.300E-03
0.460E+02 0.247E+02 0.504E+02 -.499E+02 -.285E+02 -.514E+02 0.391E+01 0.379E+01 0.949E+00 0.909E-04 -.446E-03 -.648E-04
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0.402E+02 -.208E+02 -.315E+02 -.456E+02 0.194E+02 0.362E+02 0.537E+01 0.137E+01 -.467E+01 0.113E-02 -.278E-03 -.108E-02
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0.308E+02 -.758E+02 -.605E+02 -.338E+02 0.800E+02 0.622E+02 0.307E+01 -.421E+01 -.169E+01 0.378E-04 -.230E-03 -.399E-04
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0.285E+02 0.448E+02 -.789E+02 -.289E+02 -.455E+02 0.841E+02 0.443E+00 0.639E+00 -.521E+01 -.272E-03 -.114E-03 -.228E-03
0.745E+02 0.587E+02 0.183E+02 -.790E+02 -.608E+02 -.205E+02 0.444E+01 0.210E+01 0.220E+01 0.165E-03 0.212E-05 0.351E-03
0.919E+02 0.506E+01 0.180E+02 -.966E+02 -.645E+01 -.203E+02 0.470E+01 0.137E+01 0.222E+01 0.748E-05 -.177E-03 0.502E-03
0.447E+02 -.767E+02 -.753E+00 -.437E+02 0.820E+02 -.620E+00 -.921E+00 -.532E+01 0.137E+01 -.163E-03 0.832E-04 0.254E-03
0.482E+02 -.104E+02 -.801E+02 -.489E+02 0.102E+02 0.854E+02 0.684E+00 0.192E+00 -.523E+01 -.277E-03 -.210E-03 -.155E-03
-.733E+02 0.135E+02 -.411E+02 0.757E+02 -.118E+02 0.458E+02 -.238E+01 -.174E+01 -.467E+01 0.125E-03 0.618E-04 -.160E-03
-.478E+02 0.838E+02 0.100E+02 0.490E+02 -.890E+02 -.104E+02 -.111E+01 0.525E+01 0.366E+00 0.836E-04 0.102E-03 -.138E-03
-.692E+02 -.693E+01 0.608E+02 0.717E+02 0.939E+01 -.649E+02 -.251E+01 -.245E+01 0.406E+01 -.132E-03 -.152E-03 -.899E-04
-.180E+02 -.144E+01 0.911E+02 0.200E+02 0.371E+01 -.955E+02 -.204E+01 -.226E+01 0.438E+01 -.355E-03 0.251E-03 -.213E-04
0.716E+02 0.223E+02 0.501E+02 -.772E+02 -.214E+02 -.500E+02 0.551E+01 -.932E+00 -.100E-01 0.389E-03 0.298E-03 -.187E-03
-.110E+01 0.884E+02 0.385E+02 0.175E+01 -.937E+02 -.391E+02 -.653E+00 0.530E+01 0.514E+00 -.262E-03 0.150E-03 -.109E-03
0.136E+03 -.351E+03 0.132E+03 -.112E+03 0.375E+03 -.117E+03 -.237E+02 -.238E+02 -.150E+02 0.680E-02 -.382E-02 0.481E-02
-----------------------------------------------------------------------------------------------
0.262E+02 0.956E+00 0.125E+02 -.284E-13 0.114E-12 -.142E-13 -.262E+02 -.949E+00 -.125E+02 0.532E-02 -.576E-02 -.890E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.61288 7.74127 8.02635 0.024947 -0.000703 0.008609
9.46432 10.78592 5.60895 0.013635 -0.008065 -0.007391
5.71842 6.98480 8.25938 -0.011963 -0.014630 0.008090
8.48654 6.24300 6.93802 -0.001760 0.007441 0.004460
10.35310 11.85631 6.01931 -0.013762 0.005547 0.005684
8.92347 10.96471 4.27361 0.006468 -0.009785 -0.014622
8.77633 8.43796 9.75121 0.004972 -0.002018 0.004746
10.16272 8.96584 9.38150 -0.005509 0.007047 -0.007756
8.81908 7.36872 10.84426 0.001364 -0.004393 0.003854
5.54949 5.59889 8.66099 0.002712 0.004889 -0.003778
4.65312 7.84837 8.73968 0.006727 -0.002710 0.004483
9.92352 6.03125 6.94021 -0.005288 0.003464 0.001504
7.86348 5.77115 5.71338 -0.008333 0.002608 -0.001366
10.63979 11.72449 7.07361 0.001247 0.000581 -0.008185
11.27804 11.82651 5.41867 0.002877 0.017594 -0.006446
9.92089 12.87732 5.90596 -0.014279 -0.010793 0.004551
8.47764 11.97128 4.09972 -0.001234 -0.011241 0.006324
8.14291 10.21120 4.09015 0.029609 -0.001710 -0.009527
9.71433 10.82184 3.51740 0.001285 0.017630 -0.003428
6.40874 9.32663 6.44751 0.014575 -0.001933 -0.005432
8.69721 10.63554 6.27291 0.015290 -0.015990 -0.009717
10.83894 8.15675 9.06738 0.001589 0.008937 -0.000622
10.13276 9.70534 8.56823 -0.004912 0.003828 0.006366
10.62622 9.44916 10.25966 -0.000921 0.006856 0.003741
9.33283 7.75951 11.74026 -0.001004 0.002664 0.003416
9.37180 6.47319 10.51960 0.006498 0.000668 0.006034
7.81382 7.04563 11.15480 0.005728 -0.000687 -0.002228
8.15280 9.28231 10.09015 -0.001143 -0.001804 0.004745
6.40310 4.99484 8.31897 -0.010526 -0.012019 -0.001471
5.45732 5.47255 9.76212 -0.006055 -0.007279 0.003361
4.63220 5.17229 8.21012 -0.014237 0.002228 -0.003149
3.68521 7.55927 8.28456 -0.001483 -0.008258 0.003280
4.84777 8.89626 8.46559 -0.002089 -0.005169 -0.000025
4.51578 7.80316 9.84246 0.003881 -0.001277 0.003852
10.37726 6.38874 7.87562 -0.009310 -0.007173 0.001640
10.14763 4.94872 6.86097 -0.000705 0.002964 -0.009750
10.44072 6.53629 6.09766 0.003544 0.012144 0.006148
8.29261 6.24250 4.80404 -0.019674 0.011806 -0.004243
6.78073 5.96625 5.72434 -0.008479 0.000302 0.010241
8.00539 4.67658 5.60986 -0.005168 0.008228 -0.007408
7.14818 9.47121 7.06547 0.000888 0.000211 0.001415
-----------------------------------------------------------------------------------
total drift: 0.026769 0.001275 0.015947
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -214.9051111831 eV
energy without entropy= -214.9309332411 energy(sigma->0) = -214.91371854
d Force = 0.3929777E-02[ 0.350E-02, 0.436E-02] d Energy = 0.3943518E-02-0.137E-04
d Force = 0.5813333E+01[ 0.589E+01, 0.573E+01] d Ewald = 0.5813410E+01-0.762E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.389E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 20.2003
eigenvalue spectrum of G is 87.4854 87.4854 40.2032 40.2032 14.6756 14.6756 3.9376 3.9376 1.9878 1.9878
1.4912 1.4912 1.3549 1.3549 0.7326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1191480E-02 (-0.1448195E+00)
number of electron 98.0000029 magnetization
augmentation part 10.2457946 magnetization
free energy = -0.214906293279E+03 energy without entropy= -0.214932125418E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 2) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1537223E-02 (-0.2178635E-02)
number of electron 98.0000029 magnetization
augmentation part 10.2459100 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4077
1.4077
free energy = -0.214907830502E+03 energy without entropy= -0.214933617905E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 3) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.9636466E-04 (-0.8932243E-04)
number of electron 98.0000029 magnetization
augmentation part 10.2454369 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6529
0.9771 2.3288
free energy = -0.214907734137E+03 energy without entropy= -0.214933593214E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 4) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1287229E-03 (-0.4135023E-04)
number of electron 98.0000029 magnetization
augmentation part 10.2456041 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2243
2.3804 0.9766 0.3159
free energy = -0.214907862860E+03 energy without entropy= -0.214933650912E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 5) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.8164242E-04 (-0.1342301E-04)
number of electron 98.0000029 magnetization
augmentation part 10.2455303 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2266
2.3873 1.1338 1.1338 0.2515
free energy = -0.214907781218E+03 energy without entropy= -0.214933627953E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 6) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2114360E-04 (-0.3731989E-05)
number of electron 98.0000029 magnetization
augmentation part 10.2456290 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1669
2.4197 1.1818 1.1818 0.7987 0.2526
free energy = -0.214907802361E+03 energy without entropy= -0.214933604957E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 7) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.1671557E-05 (-0.3846535E-06)
number of electron 98.0000029 magnetization
augmentation part 10.2456290 magnetization
free energy = -0.214907804033E+03 energy without entropy= -0.214933608147E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.5433 2 -72.0171 3 -72.2741 4 -72.3736 5 -58.1301
6 -58.0952 7 -58.5997 8 -58.1064 9 -58.1942 10 -58.3499
11 -58.3967 12 -58.4644 13 -58.3932 14 -41.0703 15 -40.8985
16 -40.7096 17 -40.6886 18 -41.0097 19 -40.8670 20 -43.6151
21 -41.8709 22 -41.3845 23 -41.3342 24 -41.3229 25 -41.3883
26 -41.4375 27 -41.4732 28 -41.5569 29 -41.1930 30 -40.9508
31 -41.0117 32 -41.0461 33 -41.2719 34 -40.9769 35 -41.4502
36 -41.1004 37 -40.9629 38 -40.9568 39 -41.2644 40 -41.0528
41 -79.2505
E-fermi : -3.9663 XC(G=0): -1.3372 alpha+bet : -0.6947
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3789 2.00000
2 -25.1640 2.00000
3 -25.0479 2.00000
4 -24.9701 2.00000
5 -24.9455 2.00000
6 -22.8795 2.00000
7 -21.4863 2.00000
8 -21.4227 2.00000
9 -21.1808 2.00000
10 -19.1107 2.00000
11 -16.7801 2.00000
12 -16.6985 2.00000
13 -16.6286 2.00000
14 -16.4694 2.00000
15 -14.5868 2.00000
16 -14.5015 2.00000
17 -14.1175 2.00000
18 -13.8761 2.00000
19 -12.0483 2.00000
20 -11.2001 2.00000
21 -10.8985 2.00000
22 -10.7617 2.00000
23 -10.5320 2.00000
24 -10.3542 2.00000
25 -10.2411 2.00000
26 -10.1941 2.00000
27 -10.1084 2.00000
28 -10.0485 2.00000
29 -9.9113 2.00000
30 -9.8938 2.00000
31 -9.5730 2.00000
32 -9.0444 2.00000
33 -8.7616 2.00000
34 -8.6967 2.00000
35 -8.6761 2.00000
36 -8.5032 2.00000
37 -8.3114 2.00000
38 -8.1848 2.00000
39 -8.1153 2.00000
40 -8.0115 2.00000
41 -7.9499 2.00000
42 -7.8911 2.00000
43 -7.2047 2.00000
44 -6.8441 2.00000
45 -6.4110 2.00000
46 -6.0494 2.00000
47 -4.4058 2.00803
48 -4.1379 2.00676
49 -4.1284 1.98521
50 -1.0194 -0.00000
51 -0.3238 -0.00000
52 -0.1706 -0.00000
53 0.0904 -0.00000
54 0.2118 -0.00000
55 0.3202 -0.00000
56 0.4064 -0.00000
57 0.6072 -0.00000
58 0.6819 -0.00000
59 0.7618 -0.00000
60 0.7998 -0.00000
61 0.8422 -0.00000
62 0.8875 -0.00000
63 1.0509 -0.00000
64 1.0938 -0.00000
65 1.1020 -0.00000
66 1.1585 -0.00000
67 1.2308 -0.00000
68 1.2988 -0.00000
69 1.3345 -0.00000
70 1.4153 0.00000
71 1.4680 0.00000
72 1.5499 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-24.683 0.010 -0.004 0.029 0.016 7.378 -0.005 0.002
0.010 -24.702 0.017 0.003 -0.021 -0.005 7.388 -0.008
-0.004 0.017 -24.707 0.007 -0.008 0.002 -0.008 7.390
0.029 0.003 0.007 -24.682 0.011 -0.013 -0.002 -0.003
0.016 -0.021 -0.008 0.011 -24.680 -0.007 0.010 0.004
7.378 -0.005 0.002 -0.013 -0.007 2.500 0.002 -0.001
-0.005 7.388 -0.008 -0.002 0.010 0.002 2.496 0.003
0.002 -0.008 7.390 -0.003 0.004 -0.001 0.003 2.497
-0.013 -0.002 -0.003 7.379 -0.005 0.006 0.001 0.002
-0.007 0.010 0.004 -0.005 7.377 0.001 -0.005 -0.002
0.001 0.003 0.000 0.001 0.001 0.000 -0.002 0.003
-0.001 -0.007 0.001 -0.003 -0.003 -0.000 0.005 -0.005
-0.001 -0.006 -0.001 0.000 -0.002 0.000 0.004 0.000
0.000 0.001 -0.006 -0.001 0.000 -0.002 -0.003 0.001
0.001 0.000 0.001 -0.005 -0.001 -0.000 -0.002 -0.002
-0.002 -0.009 -0.001 0.001 -0.003 0.000 0.006 0.000
0.001 0.003 -0.009 -0.001 0.001 -0.004 -0.004 0.001
0.001 0.001 0.002 -0.008 -0.003 0.000 -0.004 -0.004
total augmentation occupancy for first ion, spin component: 1
2.004 -0.000 -0.000 0.000 0.000 0.017 -0.001 -0.001 0.003 0.008 0.001 0.000 0.017 0.101 -0.088 -0.009
-0.000 2.004 0.000 -0.000 -0.000 -0.001 0.019 0.003 -0.002 0.000 0.005 0.005 -0.071 0.015 0.101 0.045
-0.000 0.000 2.003 0.001 -0.001 -0.001 0.003 0.013 0.004 -0.002 0.001 -0.003 0.038 0.089 0.079 -0.022
0.000 -0.000 0.001 2.004 0.000 0.003 -0.002 0.004 0.017 0.000 0.001 0.002 0.102 0.099 0.086 -0.061
0.000 -0.000 -0.001 0.000 2.003 0.008 0.000 -0.002 0.000 0.016 0.005 0.001 -0.040 0.078 -0.052 0.027
0.017 -0.001 -0.001 0.003 0.008 0.099 -0.010 0.002 0.017 0.066 0.006 -0.003 -0.017 0.288 -0.238 0.007
-0.001 0.019 0.003 -0.002 0.000 -0.010 0.103 0.012 -0.008 0.017 0.044 0.000 -0.369 0.065 0.285 0.124
-0.001 0.003 0.013 0.004 -0.002 0.002 0.012 0.057 0.016 0.005 -0.006 -0.008 0.094 0.094 0.270 -0.023
0.003 -0.002 0.004 0.017 0.000 0.017 -0.008 0.016 0.094 -0.000 0.023 -0.001 0.278 0.200 0.094 -0.081
0.008 0.000 -0.002 0.000 0.016 0.066 0.017 0.005 -0.000 0.103 0.021 -0.005 -0.155 0.236 -0.212 0.058
0.001 0.005 0.001 0.001 0.005 0.006 0.044 -0.006 0.023 0.021 1.717 0.093 -0.067 0.084 0.006 0.032
0.000 0.005 -0.003 0.002 0.001 -0.003 0.000 -0.008 -0.001 -0.005 0.093 0.012 -0.009 -0.039 -0.033 0.002
0.017 -0.071 0.038 0.102 -0.040 -0.017 -0.369 0.094 0.278 -0.155 -0.067 -0.009 3.957 0.331 -0.039 -1.305
0.101 0.015 0.089 0.099 0.078 0.288 0.065 0.094 0.200 0.236 0.084 -0.039 0.331 3.407 0.134 -0.093
-0.088 0.101 0.079 0.086 -0.052 -0.238 0.285 0.270 0.094 -0.212 0.006 -0.033 -0.039 0.134 3.901 0.041
-0.009 0.045 -0.022 -0.061 0.027 0.007 0.124 -0.023 -0.081 0.058 0.032 0.002 -1.305 -0.093 0.041 0.453
-0.061 -0.011 -0.053 -0.059 -0.048 -0.085 -0.023 -0.030 -0.056 -0.077 0.004 0.013 -0.093 -0.982 -0.031 0.026
0.053 -0.061 -0.048 -0.050 0.032 0.078 -0.083 -0.078 -0.020 0.071 0.027 0.011 0.041 -0.031 -1.203 -0.020
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.14920 12.14920 12.14920
Ewald 2360.79555 2351.24405 1845.10522 794.82730 -311.22548 -164.96863
Hartree 3605.15770 3742.59901 3266.00255 707.91926 -325.55199 -217.73909
E(xc) -383.56175 -384.13376 -384.23092 0.19594 0.10745 0.18173
Local -7011.40262 -7163.17702 -6175.49892 -1499.83209 641.97232 392.98418
n-local -109.14778 -112.21826 -113.78209 0.95472 2.53650 2.29229
augment 191.26779 193.00393 191.87293 -0.41484 -0.64270 -1.21751
Kinetic 1330.00552 1355.58696 1353.68187 -3.37659 -7.24398 -11.47568
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.7363735 -4.9458917 -4.7001477 0.2736895 -0.0478700 0.0572886
in kB -2.2484475 -2.3479098 -2.2312504 0.1299257 -0.0227248 0.0271960
external PRESSURE = -2.2758692 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.876E+00 -.308E+02 -.102E+03 0.894E+00 0.305E+02 0.106E+03 -.175E+01 0.354E+00 -.403E+01 0.145E-02 0.178E-02 -.408E-02
-.750E+02 -.118E+02 0.444E+02 0.868E+02 -.881E+01 -.433E+02 -.118E+02 0.206E+02 -.110E+01 0.300E-02 -.218E-02 -.369E-02
0.230E+03 0.753E+02 0.144E+02 -.225E+03 -.729E+02 -.300E+02 -.490E+01 -.246E+01 0.156E+02 -.345E-03 -.450E-03 -.378E-03
-.796E+02 0.201E+03 0.802E+02 0.723E+02 -.204E+03 -.672E+02 0.737E+01 0.296E+01 -.129E+02 -.314E-04 0.853E-03 -.878E-03
-.138E+03 -.164E+03 -.175E+02 0.140E+03 0.167E+03 0.180E+02 -.138E+01 -.220E+01 -.528E+00 -.776E-03 -.579E-04 -.200E-02
0.352E+02 -.621E+02 0.205E+03 -.362E+02 0.627E+02 -.207E+03 0.988E+00 -.603E+00 0.240E+01 0.235E-02 -.947E-03 -.142E-02
-.455E+02 -.898E+02 -.167E+03 0.457E+02 0.897E+02 0.167E+03 -.188E+00 0.166E+00 0.346E+00 -.584E-04 0.104E-02 0.170E-03
-.201E+03 -.101E+03 -.762E+02 0.201E+03 0.101E+03 0.760E+02 -.233E+00 -.248E+00 0.154E+00 -.117E-02 0.129E-02 -.244E-03
-.469E+02 0.812E+02 -.230E+03 0.471E+02 -.811E+02 0.230E+03 -.106E+00 -.349E-01 -.168E+00 0.574E-03 0.105E-02 0.931E-03
0.134E+03 0.239E+03 -.749E+02 -.134E+03 -.242E+03 0.758E+02 0.471E+00 0.300E+01 -.886E+00 0.112E-04 0.151E-02 -.763E-03
0.253E+03 -.912E+02 -.806E+02 -.256E+03 0.928E+02 0.818E+02 0.237E+01 -.161E+01 -.110E+01 0.108E-02 -.183E-02 0.501E-03
-.243E+03 0.126E+03 0.478E+02 0.246E+03 -.127E+03 -.484E+02 -.308E+01 0.488E+00 0.664E+00 0.137E-05 0.112E-03 -.104E-02
0.531E+02 0.154E+03 0.234E+03 -.542E+02 -.155E+03 -.237E+03 0.114E+01 0.105E+01 0.289E+01 -.119E-02 0.183E-02 -.584E-03
-.412E+02 -.248E+02 -.559E+02 0.427E+02 0.241E+02 0.611E+02 -.152E+01 0.660E+00 -.525E+01 -.176E-03 -.153E-04 -.236E-03
-.749E+02 -.216E+02 0.347E+02 0.795E+02 0.215E+02 -.377E+02 -.458E+01 0.114E+00 0.297E+01 -.370E-03 -.534E-04 -.224E-03
0.519E+01 -.806E+02 0.414E+01 -.723E+01 0.854E+02 -.461E+01 0.203E+01 -.479E+01 0.479E+00 0.124E-03 -.210E-03 -.415E-03
0.317E+02 -.671E+02 0.394E+02 -.339E+02 0.717E+02 -.402E+02 0.215E+01 -.468E+01 0.828E+00 0.405E-03 -.182E-03 -.232E-03
0.454E+02 0.252E+02 0.507E+02 -.492E+02 -.290E+02 -.516E+02 0.386E+01 0.383E+01 0.977E+00 0.176E-03 -.623E-04 -.191E-04
-.438E+02 -.173E+01 0.724E+02 0.477E+02 0.107E+01 -.761E+02 -.392E+01 0.680E+00 0.374E+01 -.370E-03 -.696E-04 0.328E-03
0.967E+02 -.247E+02 0.858E+02 -.103E+03 0.237E+02 -.910E+02 0.610E+01 0.992E+00 0.520E+01 -.301E-03 -.288E-03 -.732E-03
0.402E+02 -.204E+02 -.313E+02 -.455E+02 0.190E+02 0.360E+02 0.536E+01 0.139E+01 -.466E+01 -.782E-05 -.374E-03 -.191E-03
-.820E+02 0.288E+02 -.901E+00 0.855E+02 -.327E+02 -.667E+00 -.343E+01 0.395E+01 0.157E+01 0.295E-05 -.125E-03 -.168E-03
-.384E+02 -.602E+02 0.198E+02 0.383E+02 0.639E+02 -.239E+02 0.106E+00 -.372E+01 0.410E+01 -.144E-03 -.746E-04 -.435E-04
-.557E+02 -.441E+02 -.628E+02 0.580E+02 0.465E+02 0.671E+02 -.230E+01 -.238E+01 -.424E+01 -.128E-03 0.563E-04 0.196E-04
-.350E+02 -.107E+02 -.845E+02 0.375E+02 0.126E+02 0.889E+02 -.250E+01 -.187E+01 -.440E+01 -.778E-04 -.340E-05 -.115E-03
-.461E+02 0.696E+02 -.285E+02 0.489E+02 -.741E+02 0.270E+02 -.274E+01 0.447E+01 0.155E+01 0.985E-04 0.701E-04 0.726E-04
0.463E+02 0.300E+02 -.668E+02 -.513E+02 -.317E+02 0.684E+02 0.498E+01 0.165E+01 -.161E+01 0.109E-03 0.160E-03 0.118E-03
0.309E+02 -.757E+02 -.605E+02 -.340E+02 0.799E+02 0.622E+02 0.308E+01 -.421E+01 -.169E+01 0.189E-03 -.125E-03 -.649E-04
-.157E+02 0.851E+02 0.214E+01 0.200E+02 -.882E+02 -.389E+01 -.431E+01 0.312E+01 0.175E+01 0.567E-04 0.138E-03 -.968E-04
0.284E+02 0.449E+02 -.789E+02 -.289E+02 -.455E+02 0.841E+02 0.440E+00 0.645E+00 -.521E+01 -.518E-04 0.898E-04 0.107E-04
0.745E+02 0.587E+02 0.182E+02 -.790E+02 -.607E+02 -.204E+02 0.444E+01 0.210E+01 0.220E+01 0.868E-04 0.127E-03 0.205E-04
0.919E+02 0.507E+01 0.179E+02 -.966E+02 -.646E+01 -.201E+02 0.471E+01 0.138E+01 0.221E+01 0.721E-04 -.142E-03 0.110E-03
0.447E+02 -.767E+02 -.665E+00 -.437E+02 0.820E+02 -.709E+00 -.916E+00 -.532E+01 0.138E+01 0.213E-03 0.105E-03 0.137E-04
0.482E+02 -.104E+02 -.802E+02 -.488E+02 0.102E+02 0.854E+02 0.677E+00 0.190E+00 -.523E+01 0.325E-04 -.104E-03 0.214E-04
-.733E+02 0.138E+02 -.413E+02 0.757E+02 -.121E+02 0.460E+02 -.238E+01 -.172E+01 -.469E+01 0.140E-04 0.103E-03 -.970E-04
-.478E+02 0.837E+02 0.104E+02 0.489E+02 -.889E+02 -.109E+02 -.111E+01 0.525E+01 0.397E+00 0.150E-04 0.820E-04 -.640E-04
-.692E+02 -.716E+01 0.607E+02 0.717E+02 0.963E+01 -.647E+02 -.251E+01 -.247E+01 0.404E+01 -.186E-03 -.303E-05 -.977E-04
-.176E+02 -.173E+01 0.911E+02 0.196E+02 0.402E+01 -.955E+02 -.202E+01 -.228E+01 0.438E+01 -.683E-04 0.305E-03 -.543E-04
0.717E+02 0.225E+02 0.499E+02 -.772E+02 -.215E+02 -.498E+02 0.550E+01 -.915E+00 -.346E-01 0.387E-03 0.292E-03 -.193E-03
-.120E+01 0.883E+02 0.388E+02 0.186E+01 -.936E+02 -.394E+02 -.666E+00 0.530E+01 0.535E+00 -.122E-04 0.894E-04 -.710E-04
0.135E+03 -.351E+03 0.131E+03 -.112E+03 0.375E+03 -.116E+03 -.236E+02 -.238E+02 -.152E+02 0.617E-02 -.213E-02 0.211E-02
-----------------------------------------------------------------------------------------------
0.262E+02 0.950E+00 0.126E+02 0.128E-12 -.171E-12 -.711E-13 -.262E+02 -.946E+00 -.126E+02 0.112E-01 0.165E-02 -.138E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.61255 7.73902 8.02945 0.018804 0.002934 0.008900
9.46887 10.78542 5.60569 0.015008 -0.009290 -0.010711
5.71701 6.98248 8.26004 0.003754 -0.004037 0.001771
8.48448 6.24232 6.93799 0.003280 0.002068 0.000119
10.35355 11.85829 6.01802 0.009046 0.004419 0.002179
8.92938 10.96354 4.26981 0.004198 -0.006287 -0.021576
8.77509 8.43783 9.75435 0.002114 -0.001750 0.003676
10.15961 8.96899 9.38196 -0.004262 0.002654 0.008450
8.82045 7.36925 10.84797 0.007423 -0.002000 0.004343
5.54853 5.59668 8.66094 -0.005148 -0.012479 -0.002047
4.65249 7.84582 8.74183 0.001311 0.008917 0.002692
9.92167 6.03079 6.93823 -0.008196 -0.004908 -0.010002
7.85921 5.77337 5.71310 -0.015532 0.009528 0.002450
10.64733 11.72082 7.06998 -0.003280 0.004919 -0.016241
11.27583 11.83671 5.41152 -0.016742 0.018428 0.007634
9.91587 12.87806 5.91346 -0.013831 -0.015689 0.004197
8.47243 11.96608 4.09812 0.004646 -0.023995 0.007740
8.15806 10.20128 4.08072 0.037690 0.009766 -0.007295
9.72500 10.83282 3.51584 -0.010472 0.017866 0.002522
6.41671 9.32771 6.44769 0.012609 -0.000427 -0.006659
8.70184 10.63144 6.26904 0.015560 -0.016603 -0.009423
10.83761 8.16140 9.06783 0.001811 0.007567 -0.001725
10.12598 9.70728 8.56811 -0.004493 0.008973 0.000204
10.62341 9.45506 10.25887 -0.005860 0.001461 -0.003063
9.33423 7.76071 11.74382 -0.002586 0.003322 -0.001056
9.37419 6.47442 10.52313 0.006702 0.000225 0.006696
7.81591 7.04478 11.15921 0.004125 -0.001142 -0.001836
8.15008 9.28128 10.09303 -0.001496 -0.004618 0.003737
6.40164 4.99218 8.31809 -0.012181 -0.007541 -0.001193
5.45695 5.46927 9.76211 -0.005897 -0.006107 0.001476
4.63071 5.17013 8.21039 -0.008044 0.005933 0.000310
3.68388 7.55635 8.28825 0.000425 -0.008009 0.004015
4.84621 8.89399 8.46700 -0.002581 -0.013597 0.001926
4.51670 7.80106 9.84475 0.003351 -0.001810 0.006393
10.37536 6.38254 7.87562 -0.005654 -0.003856 0.007324
10.14549 4.94844 6.85263 -0.001872 0.010621 -0.008420
10.43916 6.54052 6.09843 -0.000927 0.009796 0.010360
8.28336 6.24948 4.80377 -0.017942 0.009693 0.000174
6.77568 5.96528 5.72879 -0.000958 -0.000783 0.008978
8.00377 4.67964 5.60520 -0.004040 0.008013 -0.007288
7.15280 9.47103 7.06986 0.000136 -0.002173 0.000269
-----------------------------------------------------------------------------------
total drift: 0.030979 0.006348 0.013269
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -214.9078040329 eV
energy without entropy= -214.9336081473 energy(sigma->0) = -214.91640540
d Force = 0.2672079E-02[ 0.253E-02, 0.281E-02] d Energy = 0.2692850E-02-0.208E-04
d Force = 0.3192770E+01[ 0.324E+01, 0.315E+01] d Ewald = 0.3192785E+01-0.153E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.466E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 17.5292
eigenvalue spectrum of G is 78.9713 78.9713 29.9612 29.9612 14.0075 14.0075 3.9069 3.9069 1.6649 1.6649
1.4613 1.4613 1.1625 0.9152 0.9152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.2506493E-03 (-0.1910126E-01)
number of electron 98.0000030 magnetization
augmentation part 10.2461492 magnetization
free energy = -0.214907551712E+03 energy without entropy= -0.214933351673E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 2) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1612783E-03 (-0.2740440E-03)
number of electron 98.0000030 magnetization
augmentation part 10.2463737 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3603
1.3603
free energy = -0.214907712990E+03 energy without entropy= -0.214933534307E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 3) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1115479E-04 (-0.1588506E-04)
number of electron 98.0000030 magnetization
augmentation part 10.2462994 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5653
1.0064 2.1242
free energy = -0.214907701835E+03 energy without entropy= -0.214933497351E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 4) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1585094E-04 (-0.5285864E-05)
number of electron 98.0000030 magnetization
augmentation part 10.2462736 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1972
2.1959 1.0230 0.3726
free energy = -0.214907717686E+03 energy without entropy= -0.214933469821E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 5) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) : 0.8271134E-05 (-0.1815307E-05)
number of electron 98.0000030 magnetization
augmentation part 10.2462736 magnetization
free energy = -0.214907709415E+03 energy without entropy= -0.214933496658E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.5430 2 -72.0165 3 -72.2707 4 -72.3739 5 -58.1265
6 -58.0899 7 -58.6008 8 -58.1061 9 -58.1946 10 -58.3492
11 -58.3941 12 -58.4641 13 -58.3929 14 -41.0750 15 -40.9055
16 -40.7144 17 -40.6954 18 -41.0189 19 -40.8740 20 -43.6157
21 -41.8696 22 -41.3838 23 -41.3342 24 -41.3245 25 -41.3899
26 -41.4376 27 -41.4727 28 -41.5575 29 -41.1936 30 -40.9495
31 -41.0115 32 -41.0452 33 -41.2701 34 -40.9750 35 -41.4494
36 -41.1040 37 -40.9639 38 -40.9569 39 -41.2662 40 -41.0535
41 -79.2499
E-fermi : -3.9648 XC(G=0): -1.3323 alpha+bet : -0.6947
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3790 2.00000
2 -25.1636 2.00000
3 -25.0477 2.00000
4 -24.9699 2.00000
5 -24.9451 2.00000
6 -22.8799 2.00000
7 -21.4858 2.00000
8 -21.4221 2.00000
9 -21.1789 2.00000
10 -19.1111 2.00000
11 -16.7820 2.00000
12 -16.6975 2.00000
13 -16.6300 2.00000
14 -16.4753 2.00000
15 -14.5867 2.00000
16 -14.5071 2.00000
17 -14.1169 2.00000
18 -13.8763 2.00000
19 -12.0482 2.00000
20 -11.2024 2.00000
21 -10.8992 2.00000
22 -10.7607 2.00000
23 -10.5324 2.00000
24 -10.3543 2.00000
25 -10.2406 2.00000
26 -10.1932 2.00000
27 -10.1092 2.00000
28 -10.0472 2.00000
29 -9.9130 2.00000
30 -9.8973 2.00000
31 -9.5746 2.00000
32 -9.0455 2.00000
33 -8.7629 2.00000
34 -8.6954 2.00000
35 -8.6774 2.00000
36 -8.5076 2.00000
37 -8.3126 2.00000
38 -8.1841 2.00000
39 -8.1158 2.00000
40 -8.0133 2.00000
41 -7.9510 2.00000
42 -7.8934 2.00000
43 -7.2034 2.00000
44 -6.8450 2.00000
45 -6.4090 2.00000
46 -6.0504 2.00000
47 -4.4046 2.00799
48 -4.1360 2.00601
49 -4.1272 1.98599
50 -1.0189 -0.00000
51 -0.3239 -0.00000
52 -0.1715 -0.00000
53 0.0900 -0.00000
54 0.2104 -0.00000
55 0.3195 -0.00000
56 0.4050 -0.00000
57 0.6057 -0.00000
58 0.6850 -0.00000
59 0.7622 -0.00000
60 0.8011 -0.00000
61 0.8489 -0.00000
62 0.8944 -0.00000
63 1.0508 -0.00000
64 1.0943 -0.00000
65 1.1030 -0.00000
66 1.1579 -0.00000
67 1.2344 -0.00000
68 1.3119 -0.00000
69 1.3396 -0.00000
70 1.4182 0.00000
71 1.4684 0.00000
72 1.5522 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-24.682 0.010 -0.004 0.029 0.016 7.378 -0.005 0.002
0.010 -24.702 0.017 0.003 -0.022 -0.005 7.388 -0.008
-0.004 0.017 -24.707 0.007 -0.008 0.002 -0.008 7.390
0.029 0.003 0.007 -24.682 0.011 -0.013 -0.002 -0.003
0.016 -0.022 -0.008 0.011 -24.680 -0.007 0.010 0.004
7.378 -0.005 0.002 -0.013 -0.007 2.500 0.002 -0.001
-0.005 7.388 -0.008 -0.002 0.010 0.002 2.496 0.003
0.002 -0.008 7.390 -0.003 0.004 -0.001 0.003 2.497
-0.013 -0.002 -0.003 7.379 -0.005 0.006 0.001 0.002
-0.007 0.010 0.004 -0.005 7.377 0.001 -0.005 -0.002
0.001 0.003 0.000 0.001 0.001 0.000 -0.002 0.003
-0.001 -0.007 0.001 -0.003 -0.003 -0.000 0.005 -0.005
-0.001 -0.006 -0.001 0.000 -0.002 0.000 0.004 0.000
0.000 0.001 -0.006 -0.001 0.000 -0.002 -0.003 0.001
0.001 0.000 0.001 -0.005 -0.001 -0.000 -0.002 -0.002
-0.002 -0.009 -0.001 0.001 -0.003 0.000 0.006 0.000
0.001 0.003 -0.009 -0.001 0.001 -0.004 -0.004 0.001
0.001 0.001 0.002 -0.007 -0.003 0.000 -0.004 -0.004
total augmentation occupancy for first ion, spin component: 1
2.004 -0.000 -0.000 0.000 0.000 0.017 -0.001 -0.001 0.003 0.008 0.001 0.000 0.016 0.101 -0.088 -0.008
-0.000 2.004 0.000 -0.000 -0.000 -0.001 0.019 0.003 -0.002 0.000 0.005 0.005 -0.071 0.015 0.101 0.045
-0.000 0.000 2.003 0.001 -0.001 -0.001 0.003 0.013 0.004 -0.002 0.001 -0.003 0.038 0.089 0.080 -0.022
0.000 -0.000 0.001 2.004 0.000 0.003 -0.002 0.004 0.017 0.000 0.001 0.002 0.102 0.099 0.086 -0.061
0.000 -0.000 -0.001 0.000 2.003 0.008 0.000 -0.002 0.000 0.016 0.005 0.001 -0.040 0.078 -0.052 0.026
0.017 -0.001 -0.001 0.003 0.008 0.099 -0.010 0.002 0.017 0.066 0.006 -0.003 -0.017 0.288 -0.238 0.007
-0.001 0.019 0.003 -0.002 0.000 -0.010 0.103 0.012 -0.008 0.017 0.044 0.000 -0.369 0.065 0.285 0.124
-0.001 0.003 0.013 0.004 -0.002 0.002 0.012 0.057 0.016 0.005 -0.006 -0.008 0.093 0.093 0.270 -0.023
0.003 -0.002 0.004 0.017 0.000 0.017 -0.008 0.016 0.094 -0.000 0.023 -0.001 0.278 0.200 0.094 -0.081
0.008 0.000 -0.002 0.000 0.016 0.066 0.017 0.005 -0.000 0.103 0.020 -0.005 -0.155 0.236 -0.211 0.058
0.001 0.005 0.001 0.001 0.005 0.006 0.044 -0.006 0.023 0.020 1.717 0.093 -0.067 0.084 0.007 0.032
0.000 0.005 -0.003 0.002 0.001 -0.003 0.000 -0.008 -0.001 -0.005 0.093 0.012 -0.009 -0.040 -0.033 0.002
0.016 -0.071 0.038 0.102 -0.040 -0.017 -0.369 0.093 0.278 -0.155 -0.067 -0.009 3.958 0.333 -0.040 -1.305
0.101 0.015 0.089 0.099 0.078 0.288 0.065 0.093 0.200 0.236 0.084 -0.040 0.333 3.408 0.134 -0.094
-0.088 0.101 0.080 0.086 -0.052 -0.238 0.285 0.270 0.094 -0.211 0.007 -0.033 -0.040 0.134 3.901 0.041
-0.008 0.045 -0.022 -0.061 0.026 0.007 0.124 -0.023 -0.081 0.058 0.032 0.002 -1.305 -0.094 0.041 0.453
-0.061 -0.011 -0.053 -0.058 -0.048 -0.085 -0.023 -0.030 -0.056 -0.077 0.004 0.013 -0.093 -0.983 -0.031 0.027
0.053 -0.061 -0.048 -0.050 0.032 0.078 -0.083 -0.078 -0.020 0.071 0.027 0.011 0.041 -0.031 -1.203 -0.020
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.14920 12.14920 12.14920
Ewald 2361.22375 2352.13126 1845.59970 794.66240 -311.26291 -163.87846
Hartree 3605.75307 3743.41239 3266.31609 707.73145 -325.80330 -216.87799
E(xc) -383.58395 -384.15450 -384.25062 0.19676 0.10843 0.18231
Local -7012.49604 -7164.85356 -6176.20066 -1499.45180 642.31253 391.06030
n-local -109.20300 -112.26749 -113.82987 0.95608 2.54420 2.30174
augment 191.27651 193.00184 191.86520 -0.41424 -0.64604 -1.21968
Kinetic 1330.21695 1355.71490 1353.70158 -3.42716 -7.30379 -11.53852
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.6635253 -4.8659454 -4.6493605 0.2534908 -0.0508726 0.0297100
in kB -2.2138651 -2.3099577 -2.2071407 0.1203370 -0.0241502 0.0141039
external PRESSURE = -2.2436545 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.675E+00 -.305E+02 -.102E+03 0.111E+01 0.302E+02 0.106E+03 -.175E+01 0.355E+00 -.401E+01 -.232E-01 -.215E-01 -.429E-03
-.750E+02 -.121E+02 0.446E+02 0.868E+02 -.855E+01 -.435E+02 -.118E+02 0.206E+02 -.110E+01 -.124E-01 0.814E-02 0.366E-03
0.230E+03 0.754E+02 0.143E+02 -.225E+03 -.730E+02 -.299E+02 -.492E+01 -.246E+01 0.156E+02 0.786E-03 -.376E-03 -.382E-02
-.798E+02 0.200E+03 0.806E+02 0.724E+02 -.203E+03 -.678E+02 0.735E+01 0.290E+01 -.129E+02 -.309E-02 0.242E-04 0.104E-02
-.138E+03 -.164E+03 -.174E+02 0.140E+03 0.167E+03 0.179E+02 -.139E+01 -.219E+01 -.527E+00 0.666E-02 0.896E-02 0.612E-02
0.352E+02 -.622E+02 0.205E+03 -.362E+02 0.628E+02 -.207E+03 0.989E+00 -.600E+00 0.240E+01 -.900E-02 -.121E-02 -.105E-01
-.456E+02 -.899E+02 -.167E+03 0.458E+02 0.897E+02 0.166E+03 -.189E+00 0.165E+00 0.345E+00 -.164E-02 -.349E-02 0.370E-03
-.201E+03 -.101E+03 -.762E+02 0.201E+03 0.101E+03 0.761E+02 -.233E+00 -.247E+00 0.150E+00 0.137E-02 -.195E-02 0.268E-02
-.469E+02 0.812E+02 -.230E+03 0.470E+02 -.812E+02 0.230E+03 -.111E+00 -.400E-01 -.169E+00 -.727E-03 -.311E-02 -.143E-02
0.134E+03 0.239E+03 -.748E+02 -.134E+03 -.242E+03 0.757E+02 0.476E+00 0.300E+01 -.885E+00 0.924E-03 0.104E-01 -.413E-02
0.253E+03 -.913E+02 -.806E+02 -.256E+03 0.929E+02 0.817E+02 0.237E+01 -.162E+01 -.110E+01 0.979E-02 -.746E-02 -.464E-02
-.243E+03 0.126E+03 0.477E+02 0.246E+03 -.127E+03 -.484E+02 -.308E+01 0.496E+00 0.666E+00 -.321E-02 -.102E-02 0.978E-03
0.531E+02 0.154E+03 0.234E+03 -.542E+02 -.155E+03 -.237E+03 0.115E+01 0.105E+01 0.289E+01 -.111E-02 0.316E-03 0.281E-02
-.411E+02 -.249E+02 -.560E+02 0.426E+02 0.242E+02 0.612E+02 -.151E+01 0.655E+00 -.527E+01 0.115E-02 0.885E-03 0.143E-02
-.750E+02 -.216E+02 0.347E+02 0.796E+02 0.215E+02 -.377E+02 -.460E+01 0.120E+00 0.297E+01 0.200E-02 0.129E-02 -.196E-03
0.513E+01 -.807E+02 0.422E+01 -.718E+01 0.855E+02 -.470E+01 0.203E+01 -.480E+01 0.486E+00 0.317E-03 0.184E-02 0.565E-03
0.317E+02 -.672E+02 0.394E+02 -.338E+02 0.719E+02 -.403E+02 0.215E+01 -.469E+01 0.836E+00 -.928E-03 -.734E-04 -.110E-02
0.455E+02 0.252E+02 0.507E+02 -.494E+02 -.291E+02 -.517E+02 0.388E+01 0.384E+01 0.980E+00 -.854E-03 -.300E-03 -.102E-02
-.438E+02 -.167E+01 0.725E+02 0.477E+02 0.994E+00 -.762E+02 -.393E+01 0.688E+00 0.375E+01 -.577E-03 0.259E-06 -.176E-02
0.965E+02 -.245E+02 0.861E+02 -.103E+03 0.235E+02 -.913E+02 0.608E+01 0.101E+01 0.522E+01 -.217E-03 -.117E-02 0.101E-02
0.401E+02 -.204E+02 -.313E+02 -.455E+02 0.190E+02 0.360E+02 0.536E+01 0.139E+01 -.466E+01 -.371E-02 -.659E-03 0.245E-02
-.820E+02 0.288E+02 -.877E+00 0.855E+02 -.327E+02 -.694E+00 -.344E+01 0.395E+01 0.157E+01 -.226E-03 -.457E-03 0.455E-03
-.384E+02 -.602E+02 0.198E+02 0.383E+02 0.639E+02 -.239E+02 0.104E+00 -.372E+01 0.410E+01 0.443E-04 -.678E-03 0.101E-02
-.557E+02 -.440E+02 -.628E+02 0.580E+02 0.464E+02 0.671E+02 -.230E+01 -.238E+01 -.424E+01 -.128E-03 -.447E-03 0.438E-05
-.349E+02 -.107E+02 -.846E+02 0.374E+02 0.125E+02 0.890E+02 -.249E+01 -.187E+01 -.441E+01 0.110E-03 -.203E-03 0.414E-04
-.461E+02 0.697E+02 -.285E+02 0.489E+02 -.741E+02 0.270E+02 -.274E+01 0.447E+01 0.155E+01 -.391E-03 -.387E-03 -.314E-03
0.464E+02 0.301E+02 -.667E+02 -.513E+02 -.317E+02 0.683E+02 0.498E+01 0.165E+01 -.160E+01 -.470E-03 -.519E-03 -.294E-03
0.309E+02 -.757E+02 -.605E+02 -.339E+02 0.799E+02 0.622E+02 0.307E+01 -.421E+01 -.169E+01 -.807E-03 -.309E-03 0.250E-03
-.157E+02 0.851E+02 0.219E+01 0.200E+02 -.882E+02 -.394E+01 -.430E+01 0.312E+01 0.175E+01 -.224E-03 0.169E-02 -.278E-03
0.284E+02 0.449E+02 -.789E+02 -.289E+02 -.455E+02 0.841E+02 0.441E+00 0.645E+00 -.521E+01 0.262E-03 0.103E-02 -.126E-02
0.746E+02 0.586E+02 0.182E+02 -.790E+02 -.606E+02 -.204E+02 0.444E+01 0.209E+01 0.220E+01 0.127E-02 0.133E-02 0.452E-05
0.919E+02 0.507E+01 0.179E+02 -.966E+02 -.645E+01 -.201E+02 0.471E+01 0.138E+01 0.221E+01 0.185E-02 -.730E-03 -.947E-04
0.447E+02 -.767E+02 -.598E+00 -.438E+02 0.820E+02 -.784E+00 -.919E+00 -.532E+01 0.138E+01 0.520E-03 -.243E-02 0.146E-03
0.481E+02 -.104E+02 -.802E+02 -.488E+02 0.103E+02 0.854E+02 0.677E+00 0.185E+00 -.523E+01 0.996E-03 -.963E-03 -.127E-02
-.732E+02 0.139E+02 -.413E+02 0.756E+02 -.122E+02 0.460E+02 -.237E+01 -.171E+01 -.469E+01 -.821E-03 -.693E-03 -.477E-03
-.478E+02 0.837E+02 0.104E+02 0.489E+02 -.890E+02 -.108E+02 -.111E+01 0.525E+01 0.397E+00 -.606E-03 0.513E-03 0.295E-03
-.693E+02 -.715E+01 0.606E+02 0.718E+02 0.963E+01 -.646E+02 -.252E+01 -.247E+01 0.403E+01 -.948E-03 -.882E-03 0.493E-03
-.175E+02 -.168E+01 0.911E+02 0.195E+02 0.397E+01 -.955E+02 -.201E+01 -.228E+01 0.438E+01 -.358E-03 -.401E-03 0.906E-03
0.717E+02 0.225E+02 0.498E+02 -.773E+02 -.216E+02 -.497E+02 0.551E+01 -.911E+00 -.401E-01 0.581E-04 0.612E-04 0.920E-03
-.123E+01 0.884E+02 0.388E+02 0.189E+01 -.937E+02 -.393E+02 -.668E+00 0.530E+01 0.531E+00 -.399E-03 0.663E-03 0.488E-03
0.136E+03 -.351E+03 0.131E+03 -.112E+03 0.375E+03 -.116E+03 -.235E+02 -.239E+02 -.154E+02 -.591E-02 -.817E-02 0.565E-02
-----------------------------------------------------------------------------------------------
0.262E+02 0.107E+01 0.127E+02 0.142E-12 0.114E-12 0.284E-13 -.261E+02 -.105E+01 -.126E+02 -.439E-01 -.225E-01 -.249E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.61396 7.73948 8.02915 0.011258 0.004456 0.011732
9.46654 10.78476 5.60639 0.022945 -0.012005 -0.007404
5.71812 6.98293 8.25975 0.001718 -0.004325 0.003558
8.48561 6.24387 6.93664 -0.001286 0.002166 0.003726
10.35185 11.85708 6.01914 -0.013960 -0.003890 -0.001274
8.92727 10.96283 4.27054 0.017856 0.001581 -0.004607
8.77684 8.43834 9.75397 0.003083 0.000127 0.002188
10.16164 8.96934 9.38252 -0.004934 0.000881 0.000825
8.82063 7.36918 10.84694 0.002888 -0.006937 0.004482
5.54776 5.59718 8.66040 -0.004115 -0.006733 -0.000971
4.65386 7.84716 8.74091 0.002219 -0.000043 0.005775
9.92238 6.03103 6.93854 -0.006655 0.002573 -0.003265
7.85936 5.77342 5.71300 -0.009982 0.008571 0.002098
10.64387 11.72064 7.07104 0.001478 -0.000703 0.003764
11.27424 11.83439 5.41466 0.008245 0.016506 -0.010239
9.91548 12.87654 5.91334 -0.022125 0.002029 0.001970
8.47184 11.96482 4.09775 -0.006401 0.002576 0.008149
8.15580 10.20234 4.08181 0.011070 -0.018762 -0.011725
9.72168 10.83083 3.51687 0.013358 0.013396 -0.015181
6.41918 9.32632 6.44553 0.010162 0.000394 -0.007750
8.69977 10.63042 6.26977 0.012832 -0.015159 -0.007881
10.83990 8.16217 9.06777 0.000225 0.006599 -0.000856
10.12824 9.70826 8.56916 -0.004711 0.007814 0.001425
10.62524 9.45484 10.25963 -0.004315 0.003366 0.002164
9.33276 7.75939 11.74408 0.000769 0.006249 0.001102
9.37446 6.47444 10.52209 0.008167 -0.000717 0.007027
7.81541 7.04463 11.15614 0.006000 -0.000905 -0.001430
8.15219 9.28210 10.09255 -0.002655 -0.005983 0.003634
6.39977 4.99148 8.31727 -0.009245 -0.008696 -0.001789
5.45599 5.46958 9.76156 -0.004977 -0.005806 0.000751
4.62919 5.17231 8.20989 -0.009111 0.005086 -0.000671
3.68514 7.55733 8.28782 0.000412 -0.007684 0.003642
4.84797 8.89475 8.46499 -0.001912 -0.007277 0.000760
4.51820 7.80344 9.84393 0.003355 -0.001806 0.005491
10.37487 6.38193 7.87698 -0.006131 -0.004962 0.005252
10.14529 4.94885 6.85298 0.000749 0.000467 -0.010016
10.44206 6.54085 6.10033 -0.001318 0.011006 0.005073
8.28187 6.24872 4.80257 -0.015619 0.011444 -0.001185
6.77590 5.96447 5.72976 -0.006497 0.001458 0.009788
8.00441 4.67976 5.60603 -0.003225 0.004497 -0.007514
7.15258 9.47138 7.07045 0.000383 -0.000851 -0.000617
-----------------------------------------------------------------------------------
total drift: 0.026086 0.006548 0.010679
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -214.9077094153 eV
energy without entropy= -214.9334966576 energy(sigma->0) = -214.91630516
d Force =-0.1114618E-03[-0.238E-03, 0.156E-04] d Energy =-0.9461763E-04-0.168E-04
d Force =-0.1809899E+01[-0.181E+01,-0.181E+01] d Ewald =-0.1809900E+01 0.836E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.330E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 18.8055
eigenvalue spectrum of G is 89.5363 89.5363 30.8913 30.8913 12.3297 12.3297 3.6032 3.0787 3.0787 1.3258
1.3258 1.1907 1.1907 0.7219 1.0528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.7416293E-03 (-0.1168372E-01)
number of electron 98.0000029 magnetization
augmentation part 10.2464149 magnetization
free energy = -0.214906976057E+03 energy without entropy= -0.214932775223E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 2) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1122309E-03 (-0.1698795E-03)
number of electron 98.0000029 magnetization
augmentation part 10.2466230 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1800
1.1800
free energy = -0.214907088288E+03 energy without entropy= -0.214932874638E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 3) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.3322789E-04 (-0.3004535E-04)
number of electron 98.0000029 magnetization
augmentation part 10.2464803 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9715
1.6230 0.3199
free energy = -0.214907121516E+03 energy without entropy= -0.214933012291E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 4) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.4991232E-04 (-0.2498658E-04)
number of electron 98.0000029 magnetization
augmentation part 10.2466160 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1840
2.3314 0.9730 0.2477
free energy = -0.214907071604E+03 energy without entropy= -0.214932824287E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 5) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1568793E-04 (-0.2655072E-05)
number of electron 98.0000029 magnetization
augmentation part 10.2465814 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1625
2.3684 1.0170 1.0170 0.2478
free energy = -0.214907087292E+03 energy without entropy= -0.214932864014E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 6) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.5464235E-06 (-0.2598278E-06)
number of electron 98.0000029 magnetization
augmentation part 10.2465814 magnetization
free energy = -0.214907087838E+03 energy without entropy= -0.214932871654E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.5430 2 -72.0140 3 -72.2720 4 -72.3736 5 -58.1251
6 -58.0889 7 -58.6006 8 -58.1063 9 -58.1945 10 -58.3490
11 -58.3933 12 -58.4642 13 -58.3930 14 -41.0778 15 -40.9064
16 -40.7162 17 -40.6985 18 -41.0220 19 -40.8771 20 -43.6143
21 -41.8696 22 -41.3847 23 -41.3334 24 -41.3254 25 -41.3896
26 -41.4393 27 -41.4731 28 -41.5585 29 -41.1934 30 -40.9481
31 -41.0108 32 -41.0436 33 -41.2702 34 -40.9739 35 -41.4504
36 -41.1042 37 -40.9641 38 -40.9570 39 -41.2673 40 -41.0542
41 -79.2507
E-fermi : -3.9641 XC(G=0): -1.3302 alpha+bet : -0.6947
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3792 2.00000
2 -25.1635 2.00000
3 -25.0477 2.00000
4 -24.9699 2.00000
5 -24.9450 2.00000
6 -22.8798 2.00000
7 -21.4853 2.00000
8 -21.4223 2.00000
9 -21.1794 2.00000
10 -19.1116 2.00000
11 -16.7828 2.00000
12 -16.6974 2.00000
13 -16.6305 2.00000
14 -16.4775 2.00000
15 -14.5867 2.00000
16 -14.5093 2.00000
17 -14.1167 2.00000
18 -13.8768 2.00000
19 -12.0485 2.00000
20 -11.2032 2.00000
21 -10.8998 2.00000
22 -10.7605 2.00000
23 -10.5326 2.00000
24 -10.3547 2.00000
25 -10.2406 2.00000
26 -10.1931 2.00000
27 -10.1097 2.00000
28 -10.0473 2.00000
29 -9.9140 2.00000
30 -9.8984 2.00000
31 -9.5751 2.00000
32 -9.0464 2.00000
33 -8.7630 2.00000
34 -8.6943 2.00000
35 -8.6777 2.00000
36 -8.5096 2.00000
37 -8.3135 2.00000
38 -8.1843 2.00000
39 -8.1159 2.00000
40 -8.0137 2.00000
41 -7.9517 2.00000
42 -7.8935 2.00000
43 -7.2033 2.00000
44 -6.8453 2.00000
45 -6.4087 2.00000
46 -6.0504 2.00000
47 -4.4041 2.00795
48 -4.1357 2.00689
49 -4.1261 1.98516
50 -1.0192 -0.00000
51 -0.3242 -0.00000
52 -0.1713 -0.00000
53 0.0897 -0.00000
54 0.2096 -0.00000
55 0.3204 -0.00000
56 0.4042 -0.00000
57 0.6036 -0.00000
58 0.6874 -0.00000
59 0.7617 -0.00000
60 0.8004 -0.00000
61 0.8532 -0.00000
62 0.8992 -0.00000
63 1.0507 -0.00000
64 1.0951 -0.00000
65 1.1039 -0.00000
66 1.1560 -0.00000
67 1.2368 -0.00000
68 1.3154 -0.00000
69 1.3443 -0.00000
70 1.4165 0.00000
71 1.4682 0.00000
72 1.5552 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-24.682 0.010 -0.004 0.029 0.016 7.378 -0.005 0.002
0.010 -24.702 0.017 0.003 -0.021 -0.005 7.388 -0.008
-0.004 0.017 -24.707 0.007 -0.008 0.002 -0.008 7.390
0.029 0.003 0.007 -24.682 0.011 -0.013 -0.002 -0.003
0.016 -0.021 -0.008 0.011 -24.680 -0.007 0.010 0.004
7.378 -0.005 0.002 -0.013 -0.007 2.500 0.002 -0.001
-0.005 7.388 -0.008 -0.002 0.010 0.002 2.496 0.003
0.002 -0.008 7.390 -0.003 0.004 -0.001 0.003 2.497
-0.013 -0.002 -0.003 7.379 -0.005 0.006 0.001 0.002
-0.007 0.010 0.004 -0.005 7.377 0.001 -0.005 -0.002
0.001 0.003 0.000 0.001 0.001 0.000 -0.002 0.003
-0.001 -0.007 0.001 -0.003 -0.003 -0.000 0.005 -0.005
-0.001 -0.006 -0.001 0.000 -0.002 0.000 0.004 0.000
0.000 0.001 -0.006 -0.001 0.000 -0.002 -0.003 0.001
0.001 0.000 0.001 -0.005 -0.001 -0.000 -0.002 -0.002
-0.002 -0.009 -0.001 0.001 -0.003 0.000 0.006 0.000
0.001 0.003 -0.009 -0.001 0.001 -0.004 -0.004 0.001
0.001 0.001 0.002 -0.007 -0.003 0.000 -0.004 -0.004
total augmentation occupancy for first ion, spin component: 1
2.004 -0.000 -0.000 0.000 0.000 0.017 -0.001 -0.001 0.003 0.008 0.001 0.000 0.016 0.101 -0.088 -0.008
-0.000 2.004 0.000 -0.000 -0.000 -0.001 0.019 0.003 -0.002 0.000 0.005 0.005 -0.071 0.015 0.101 0.045
-0.000 0.000 2.003 0.001 -0.001 -0.001 0.003 0.013 0.004 -0.002 0.001 -0.003 0.038 0.089 0.079 -0.022
0.000 -0.000 0.001 2.004 0.000 0.003 -0.002 0.004 0.017 0.000 0.001 0.002 0.102 0.099 0.087 -0.061
0.000 -0.000 -0.001 0.000 2.003 0.008 0.000 -0.002 0.000 0.016 0.005 0.001 -0.040 0.078 -0.052 0.026
0.017 -0.001 -0.001 0.003 0.008 0.099 -0.010 0.002 0.017 0.066 0.006 -0.003 -0.017 0.289 -0.237 0.007
-0.001 0.019 0.003 -0.002 0.000 -0.010 0.103 0.012 -0.008 0.017 0.044 0.000 -0.369 0.065 0.285 0.124
-0.001 0.003 0.013 0.004 -0.002 0.002 0.012 0.057 0.016 0.006 -0.006 -0.008 0.093 0.093 0.270 -0.023
0.003 -0.002 0.004 0.017 0.000 0.017 -0.008 0.016 0.094 -0.000 0.023 -0.001 0.279 0.200 0.094 -0.081
0.008 0.000 -0.002 0.000 0.016 0.066 0.017 0.006 -0.000 0.103 0.020 -0.005 -0.155 0.236 -0.211 0.057
0.001 0.005 0.001 0.001 0.005 0.006 0.044 -0.006 0.023 0.020 1.717 0.093 -0.067 0.084 0.007 0.032
0.000 0.005 -0.003 0.002 0.001 -0.003 0.000 -0.008 -0.001 -0.005 0.093 0.012 -0.009 -0.040 -0.033 0.002
0.016 -0.071 0.038 0.102 -0.040 -0.017 -0.369 0.093 0.279 -0.155 -0.067 -0.009 3.958 0.332 -0.042 -1.305
0.101 0.015 0.089 0.099 0.078 0.289 0.065 0.093 0.200 0.236 0.084 -0.040 0.332 3.408 0.135 -0.094
-0.088 0.101 0.079 0.087 -0.052 -0.237 0.285 0.270 0.094 -0.211 0.007 -0.033 -0.042 0.135 3.900 0.042
-0.008 0.045 -0.022 -0.061 0.026 0.007 0.124 -0.023 -0.081 0.057 0.032 0.002 -1.305 -0.094 0.042 0.452
-0.061 -0.011 -0.053 -0.058 -0.048 -0.085 -0.023 -0.030 -0.056 -0.077 0.004 0.013 -0.093 -0.982 -0.032 0.026
0.053 -0.061 -0.048 -0.050 0.032 0.078 -0.083 -0.078 -0.020 0.071 0.027 0.011 0.042 -0.031 -1.203 -0.020
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.14920 12.14920 12.14920
Ewald 2362.58038 2352.81355 1844.83131 793.80196 -311.93656 -163.14296
Hartree 3607.02612 3744.06098 3265.71453 707.00405 -326.41387 -216.27956
E(xc) -383.59255 -384.16367 -384.26037 0.19673 0.10868 0.18261
Local -7015.11023 -7166.15877 -6174.83340 -1497.87487 643.62400 389.72095
n-local -109.22384 -112.28694 -113.85973 0.94952 2.54368 2.31001
augment 191.27817 193.00103 191.86601 -0.41319 -0.64734 -1.22096
Kinetic 1330.26722 1355.77846 1353.78102 -3.41599 -7.33008 -11.55520
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.6255258 -4.8061588 -4.6114228 0.2482222 -0.0514814 0.0148907
in kB -2.1958259 -2.2815759 -2.1891310 0.1178358 -0.0244392 0.0070689
external PRESSURE = -2.2221776 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.532E+00 -.306E+02 -.102E+03 0.123E+01 0.302E+02 0.106E+03 -.176E+01 0.353E+00 -.401E+01 -.138E-02 -.423E-02 0.153E-02
-.750E+02 -.122E+02 0.446E+02 0.868E+02 -.843E+01 -.436E+02 -.117E+02 0.206E+02 -.110E+01 -.460E-02 0.132E-02 0.187E-02
0.230E+03 0.755E+02 0.142E+02 -.225E+03 -.730E+02 -.298E+02 -.493E+01 -.246E+01 0.156E+02 0.116E-02 0.491E-03 -.197E-03
-.798E+02 0.200E+03 0.808E+02 0.724E+02 -.203E+03 -.679E+02 0.735E+01 0.287E+01 -.128E+02 0.873E-03 0.267E-03 0.177E-03
-.138E+03 -.164E+03 -.173E+02 0.140E+03 0.167E+03 0.179E+02 -.139E+01 -.219E+01 -.525E+00 -.132E-03 0.254E-03 0.161E-02
0.352E+02 -.623E+02 0.205E+03 -.361E+02 0.629E+02 -.207E+03 0.985E+00 -.603E+00 0.240E+01 -.277E-02 -.111E-03 0.293E-03
-.457E+02 -.899E+02 -.167E+03 0.459E+02 0.898E+02 0.166E+03 -.191E+00 0.161E+00 0.344E+00 0.479E-03 -.135E-02 -.336E-03
-.201E+03 -.101E+03 -.763E+02 0.201E+03 0.101E+03 0.761E+02 -.234E+00 -.242E+00 0.148E+00 0.112E-02 -.149E-02 0.376E-03
-.468E+02 0.813E+02 -.230E+03 0.470E+02 -.812E+02 0.230E+03 -.111E+00 -.356E-01 -.168E+00 -.104E-03 -.139E-02 -.116E-02
0.134E+03 0.239E+03 -.748E+02 -.134E+03 -.242E+03 0.757E+02 0.475E+00 0.299E+01 -.884E+00 0.457E-03 0.622E-03 -.288E-03
0.254E+03 -.913E+02 -.806E+02 -.256E+03 0.929E+02 0.817E+02 0.237E+01 -.163E+01 -.110E+01 0.147E-02 0.288E-03 -.102E-02
-.243E+03 0.126E+03 0.476E+02 0.246E+03 -.127E+03 -.483E+02 -.308E+01 0.498E+00 0.663E+00 -.241E-03 0.579E-04 0.921E-03
0.530E+02 0.154E+03 0.234E+03 -.542E+02 -.155E+03 -.237E+03 0.115E+01 0.106E+01 0.289E+01 0.801E-03 -.894E-03 0.470E-04
-.410E+02 -.250E+02 -.560E+02 0.425E+02 0.243E+02 0.613E+02 -.150E+01 0.648E+00 -.527E+01 0.639E-04 0.167E-04 0.166E-03
-.751E+02 -.215E+02 0.346E+02 0.797E+02 0.214E+02 -.376E+02 -.461E+01 0.130E+00 0.297E+01 0.304E-03 0.131E-03 0.238E-04
0.504E+01 -.807E+02 0.435E+01 -.708E+01 0.856E+02 -.484E+01 0.202E+01 -.480E+01 0.497E+00 -.139E-03 0.192E-03 0.205E-03
0.316E+02 -.672E+02 0.395E+02 -.337E+02 0.720E+02 -.403E+02 0.214E+01 -.470E+01 0.842E+00 -.282E-03 -.176E-03 0.365E-04
0.457E+02 0.251E+02 0.507E+02 -.496E+02 -.289E+02 -.516E+02 0.389E+01 0.383E+01 0.975E+00 -.532E-04 0.114E-03 0.104E-04
-.437E+02 -.152E+01 0.725E+02 0.477E+02 0.828E+00 -.763E+02 -.392E+01 0.704E+00 0.376E+01 -.113E-03 0.249E-04 -.252E-03
0.965E+02 -.244E+02 0.861E+02 -.103E+03 0.234E+02 -.913E+02 0.608E+01 0.101E+01 0.522E+01 0.977E-04 -.629E-04 0.112E-03
0.401E+02 -.205E+02 -.313E+02 -.455E+02 0.191E+02 0.360E+02 0.537E+01 0.139E+01 -.467E+01 -.496E-04 0.150E-03 -.153E-03
-.820E+02 0.288E+02 -.877E+00 0.855E+02 -.328E+02 -.696E+00 -.344E+01 0.395E+01 0.157E+01 -.108E-03 0.173E-04 0.164E-03
-.385E+02 -.602E+02 0.197E+02 0.384E+02 0.639E+02 -.238E+02 0.100E+00 -.372E+01 0.410E+01 0.131E-03 -.147E-03 0.102E-03
-.557E+02 -.440E+02 -.629E+02 0.580E+02 0.464E+02 0.671E+02 -.230E+01 -.238E+01 -.425E+01 0.726E-04 -.200E-03 -.895E-04
-.349E+02 -.106E+02 -.846E+02 0.374E+02 0.125E+02 0.890E+02 -.249E+01 -.186E+01 -.441E+01 0.127E-03 -.528E-04 0.959E-04
-.461E+02 0.697E+02 -.285E+02 0.489E+02 -.742E+02 0.270E+02 -.275E+01 0.447E+01 0.155E+01 -.621E-04 -.996E-04 -.158E-03
0.464E+02 0.300E+02 -.667E+02 -.514E+02 -.317E+02 0.683E+02 0.498E+01 0.165E+01 -.160E+01 -.306E-04 -.207E-03 -.119E-03
0.308E+02 -.758E+02 -.605E+02 -.339E+02 0.800E+02 0.622E+02 0.307E+01 -.421E+01 -.169E+01 -.747E-04 -.374E-04 0.455E-04
-.157E+02 0.851E+02 0.219E+01 0.200E+02 -.882E+02 -.394E+01 -.430E+01 0.312E+01 0.175E+01 0.139E-03 0.801E-04 -.621E-04
0.285E+02 0.449E+02 -.789E+02 -.289E+02 -.455E+02 0.841E+02 0.443E+00 0.645E+00 -.521E+01 0.120E-03 0.439E-04 -.342E-04
0.746E+02 0.585E+02 0.182E+02 -.790E+02 -.606E+02 -.204E+02 0.444E+01 0.209E+01 0.220E+01 0.969E-04 0.235E-04 -.664E-04
0.919E+02 0.507E+01 0.179E+02 -.966E+02 -.645E+01 -.201E+02 0.471E+01 0.138E+01 0.221E+01 0.184E-03 -.584E-05 -.121E-03
0.447E+02 -.767E+02 -.592E+00 -.438E+02 0.820E+02 -.793E+00 -.921E+00 -.532E+01 0.138E+01 0.946E-04 -.368E-03 -.224E-04
0.482E+02 -.105E+02 -.802E+02 -.488E+02 0.103E+02 0.854E+02 0.678E+00 0.184E+00 -.523E+01 0.193E-03 -.266E-04 -.721E-04
-.732E+02 0.139E+02 -.413E+02 0.756E+02 -.122E+02 0.460E+02 -.237E+01 -.172E+01 -.469E+01 -.167E-03 -.156E-03 -.771E-04
-.478E+02 0.838E+02 0.104E+02 0.489E+02 -.890E+02 -.108E+02 -.111E+01 0.525E+01 0.391E+00 -.884E-04 0.121E-03 0.108E-03
-.693E+02 -.710E+01 0.606E+02 0.718E+02 0.957E+01 -.646E+02 -.253E+01 -.246E+01 0.404E+01 -.111E-03 -.994E-04 0.203E-03
-.176E+02 -.160E+01 0.911E+02 0.196E+02 0.388E+01 -.955E+02 -.201E+01 -.227E+01 0.439E+01 0.118E-04 -.138E-03 0.731E-04
0.717E+02 0.225E+02 0.498E+02 -.773E+02 -.216E+02 -.498E+02 0.551E+01 -.914E+00 -.369E-01 -.875E-04 -.107E-03 0.680E-04
-.121E+01 0.884E+02 0.387E+02 0.188E+01 -.937E+02 -.392E+02 -.667E+00 0.530E+01 0.525E+00 0.243E-04 0.664E-04 0.290E-04
0.136E+03 -.351E+03 0.131E+03 -.112E+03 0.375E+03 -.116E+03 -.235E+02 -.239E+02 -.154E+02 -.318E-02 -.385E-03 -.178E-02
-----------------------------------------------------------------------------------------------
0.261E+02 0.112E+01 0.126E+02 0.995E-13 0.000E+00 0.227E-12 -.260E+02 -.110E+01 -.126E+02 -.574E-02 -.745E-02 0.226E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.61462 7.74019 8.02847 0.008721 0.000858 0.014496
9.46489 10.78456 5.60731 0.025045 -0.008805 -0.010220
5.71868 6.98348 8.25955 0.004046 -0.000329 0.002219
8.48642 6.24453 6.93622 -0.004426 0.003850 0.005740
10.35106 11.85622 6.01979 -0.017601 -0.008697 -0.004548
8.92547 10.96286 4.27155 0.017362 -0.001862 0.005859
8.77770 8.43865 9.75326 0.002195 -0.004077 0.002018
10.16297 8.96875 9.38257 -0.005796 0.006965 -0.003371
8.82036 7.36893 10.84581 0.002633 0.000301 0.007755
5.54774 5.59792 8.66019 -0.006706 -0.008516 0.001712
4.65448 7.84811 8.74018 -0.000577 -0.005645 0.006941
9.92300 6.03127 6.93914 -0.005425 0.001654 -0.006429
7.86030 5.77292 5.71302 -0.007859 0.011423 -0.000644
10.64111 11.72136 7.07212 0.003566 -0.003370 0.012671
11.27427 11.83162 5.41716 0.015706 0.015348 -0.016218
9.91633 12.87582 5.91168 -0.026299 0.009452 0.001216
8.47275 11.96543 4.09803 -0.010982 0.015111 0.008233
8.15192 10.20477 4.08404 0.002489 -0.028740 -0.012836
9.71831 10.82793 3.51752 0.026794 0.011520 -0.024414
6.41833 9.32550 6.44479 0.014922 0.001673 -0.003811
8.69825 10.63095 6.27080 0.007872 -0.016964 -0.004621
10.84089 8.16150 9.06764 0.001537 0.003833 -0.001337
10.13039 9.70819 8.56952 -0.004708 0.005881 0.003624
10.62645 9.45354 10.26004 -0.003194 0.004340 0.003659
9.33201 7.75867 11.74349 0.000440 0.005336 -0.000208
9.37405 6.47428 10.52099 0.010182 -0.004146 0.005670
7.81485 7.04471 11.15426 0.004670 -0.001529 -0.001236
8.15343 9.28263 10.09175 -0.003369 -0.004459 0.004945
6.39947 4.99183 8.31712 -0.008579 -0.009248 -0.001796
5.45569 5.47035 9.76140 -0.004078 -0.005766 -0.001004
4.62893 5.17343 8.20969 -0.007539 0.005459 -0.000801
3.68575 7.55825 8.28694 0.002267 -0.006730 0.004190
4.84885 8.89546 8.46405 -0.001153 -0.003694 -0.000174
4.51848 7.80466 9.84319 0.003709 -0.001549 0.004865
10.37505 6.38299 7.87737 -0.005073 -0.004216 0.007603
10.14574 4.94899 6.85483 0.001123 -0.000805 -0.010245
10.44338 6.54010 6.10077 -0.001273 0.011172 0.004265
8.28325 6.24703 4.80218 -0.015624 0.011744 -0.001618
6.77697 5.96443 5.72916 -0.008201 0.001894 0.010274
8.00492 4.67919 5.60721 -0.002887 0.001197 -0.007461
7.15158 9.47154 7.06986 -0.003929 0.000135 -0.004963
-----------------------------------------------------------------------------------
total drift: 0.025249 0.005323 0.012838
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -214.9070878379 eV
energy without entropy= -214.9328716544 energy(sigma->0) = -214.91568244
d Force =-0.6357920E-03[-0.660E-03,-0.612E-03] d Energy =-0.6215773E-03-0.142E-04
d Force =-0.1270531E+01[-0.127E+01,-0.127E+01] d Ewald =-0.1270532E+01 0.658E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.463E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 16.7816
eigenvalue spectrum of G is 84.9294 84.9294 24.7057 24.7057 8.5244 8.5244 2.3751 2.3751 2.2447 2.2447
1.4774 1.4774 1.5594 0.7287 0.9230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 1) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.3283433E-03 (-0.2577589E-02)
number of electron 98.0000029 magnetization
augmentation part 10.2465823 magnetization
free energy = -0.214907415635E+03 energy without entropy= -0.214933192832E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 2) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2358083E-04 (-0.3664323E-04)
number of electron 98.0000029 magnetization
augmentation part 10.2465178 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1990
1.1990
free energy = -0.214907439216E+03 energy without entropy= -0.214933225843E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 3) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.9412189E-05 (-0.4015372E-05)
number of electron 98.0000029 magnetization
augmentation part 10.2465178 magnetization
free energy = -0.214907448628E+03 energy without entropy= -0.214933203013E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.5432 2 -72.0096 3 -72.2750 4 -72.3750 5 -58.1247
6 -58.0887 7 -58.6010 8 -58.1061 9 -58.1950 10 -58.3500
11 -58.3939 12 -58.4643 13 -58.3934 14 -41.0765 15 -40.9062
16 -40.7150 17 -40.6958 18 -41.0215 19 -40.8760 20 -43.6149
21 -41.8658 22 -41.3828 23 -41.3346 24 -41.3249 25 -41.3918
26 -41.4382 27 -41.4728 28 -41.5585 29 -41.1937 30 -40.9494
31 -41.0123 32 -41.0447 33 -41.2684 34 -40.9752 35 -41.4485
36 -41.1047 37 -40.9641 38 -40.9573 39 -41.2676 40 -41.0538
41 -79.2498
E-fermi : -3.9631 XC(G=0): -1.3327 alpha+bet : -0.6947
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3794 2.00000
2 -25.1638 2.00000
3 -25.0479 2.00000
4 -24.9702 2.00000
5 -24.9453 2.00000
6 -22.8799 2.00000
7 -21.4832 2.00000
8 -21.4229 2.00000
9 -21.1803 2.00000
10 -19.1117 2.00000
11 -16.7828 2.00000
12 -16.6978 2.00000
13 -16.6306 2.00000
14 -16.4762 2.00000
15 -14.5872 2.00000
16 -14.5071 2.00000
17 -14.1174 2.00000
18 -13.8769 2.00000
19 -12.0486 2.00000
20 -11.2017 2.00000
21 -10.8997 2.00000
22 -10.7607 2.00000
23 -10.5328 2.00000
24 -10.3550 2.00000
25 -10.2412 2.00000
26 -10.1938 2.00000
27 -10.1100 2.00000
28 -10.0477 2.00000
29 -9.9125 2.00000
30 -9.8969 2.00000
31 -9.5751 2.00000
32 -9.0461 2.00000
33 -8.7633 2.00000
34 -8.6952 2.00000
35 -8.6780 2.00000
36 -8.5080 2.00000
37 -8.3130 2.00000
38 -8.1841 2.00000
39 -8.1162 2.00000
40 -8.0129 2.00000
41 -7.9508 2.00000
42 -7.8935 2.00000
43 -7.2033 2.00000
44 -6.8457 2.00000
45 -6.4088 2.00000
46 -6.0505 2.00000
47 -4.4052 2.00764
48 -4.1371 2.01175
49 -4.1233 1.98060
50 -1.0193 -0.00000
51 -0.3245 -0.00000
52 -0.1718 -0.00000
53 0.0896 -0.00000
54 0.2093 -0.00000
55 0.3206 -0.00000
56 0.4038 -0.00000
57 0.6013 -0.00000
58 0.6871 -0.00000
59 0.7616 -0.00000
60 0.8001 -0.00000
61 0.8516 -0.00000
62 0.8971 -0.00000
63 1.0504 -0.00000
64 1.0943 -0.00000
65 1.1038 -0.00000
66 1.1545 -0.00000
67 1.2356 -0.00000
68 1.3094 -0.00000
69 1.3406 -0.00000
70 1.4136 0.00000
71 1.4674 0.00000
72 1.5534 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-24.683 0.010 -0.004 0.029 0.016 7.378 -0.005 0.002
0.010 -24.702 0.017 0.003 -0.022 -0.005 7.388 -0.008
-0.004 0.017 -24.707 0.007 -0.008 0.002 -0.008 7.390
0.029 0.003 0.007 -24.682 0.011 -0.013 -0.002 -0.003
0.016 -0.022 -0.008 0.011 -24.680 -0.007 0.010 0.004
7.378 -0.005 0.002 -0.013 -0.007 2.500 0.002 -0.001
-0.005 7.388 -0.008 -0.002 0.010 0.002 2.496 0.003
0.002 -0.008 7.390 -0.003 0.004 -0.001 0.003 2.497
-0.013 -0.002 -0.003 7.379 -0.005 0.006 0.001 0.002
-0.007 0.010 0.004 -0.005 7.377 0.001 -0.005 -0.002
0.001 0.003 0.000 0.001 0.001 0.000 -0.002 0.003
-0.001 -0.007 0.001 -0.003 -0.003 -0.000 0.005 -0.005
-0.001 -0.006 -0.001 0.000 -0.002 0.000 0.004 0.000
0.000 0.001 -0.006 -0.001 0.000 -0.002 -0.003 0.001
0.001 0.000 0.001 -0.005 -0.001 -0.000 -0.002 -0.002
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0.001 0.003 -0.009 -0.001 0.001 -0.004 -0.004 0.001
0.001 0.001 0.002 -0.007 -0.003 0.000 -0.004 -0.004
total augmentation occupancy for first ion, spin component: 1
2.004 -0.000 -0.000 0.000 0.000 0.017 -0.001 -0.001 0.003 0.008 0.001 0.000 0.017 0.101 -0.087 -0.009
-0.000 2.004 0.000 -0.000 -0.000 -0.001 0.019 0.003 -0.002 0.000 0.005 0.005 -0.072 0.016 0.101 0.046
-0.000 0.000 2.003 0.001 -0.001 -0.001 0.003 0.013 0.004 -0.002 0.001 -0.003 0.037 0.087 0.079 -0.021
0.000 -0.000 0.001 2.004 0.000 0.003 -0.002 0.004 0.017 0.000 0.001 0.002 0.102 0.099 0.085 -0.061
0.000 -0.000 -0.001 0.000 2.003 0.008 0.000 -0.002 0.000 0.016 0.005 0.001 -0.041 0.078 -0.051 0.027
0.017 -0.001 -0.001 0.003 0.008 0.099 -0.010 0.002 0.017 0.066 0.006 -0.003 -0.017 0.289 -0.237 0.007
-0.001 0.019 0.003 -0.002 0.000 -0.010 0.103 0.012 -0.008 0.017 0.044 0.000 -0.369 0.065 0.285 0.124
-0.001 0.003 0.013 0.004 -0.002 0.002 0.012 0.057 0.016 0.005 -0.006 -0.008 0.093 0.093 0.270 -0.023
0.003 -0.002 0.004 0.017 0.000 0.017 -0.008 0.016 0.094 -0.000 0.023 -0.001 0.279 0.200 0.093 -0.081
0.008 0.000 -0.002 0.000 0.016 0.066 0.017 0.005 -0.000 0.103 0.020 -0.005 -0.155 0.236 -0.211 0.058
0.001 0.005 0.001 0.001 0.005 0.006 0.044 -0.006 0.023 0.020 1.717 0.093 -0.067 0.084 0.007 0.032
0.000 0.005 -0.003 0.002 0.001 -0.003 0.000 -0.008 -0.001 -0.005 0.093 0.012 -0.009 -0.040 -0.033 0.002
0.017 -0.072 0.037 0.102 -0.041 -0.017 -0.369 0.093 0.279 -0.155 -0.067 -0.009 3.958 0.332 -0.041 -1.305
0.101 0.016 0.087 0.099 0.078 0.289 0.065 0.093 0.200 0.236 0.084 -0.040 0.332 3.408 0.134 -0.094
-0.087 0.101 0.079 0.085 -0.051 -0.237 0.285 0.270 0.093 -0.211 0.007 -0.033 -0.041 0.134 3.900 0.042
-0.009 0.046 -0.021 -0.061 0.027 0.007 0.124 -0.023 -0.081 0.058 0.032 0.002 -1.305 -0.094 0.042 0.453
-0.061 -0.011 -0.052 -0.059 -0.048 -0.085 -0.023 -0.030 -0.056 -0.077 0.004 0.013 -0.093 -0.983 -0.032 0.026
0.053 -0.061 -0.048 -0.050 0.032 0.078 -0.083 -0.078 -0.020 0.071 0.027 0.011 0.042 -0.031 -1.203 -0.020
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.14920 12.14920 12.14920
Ewald 2361.76368 2352.49587 1845.47790 794.31036 -311.53210 -163.31919
Hartree 3606.78419 3743.64300 3266.13151 707.32877 -325.81129 -216.50863
E(xc) -383.59127 -384.16160 -384.25780 0.19679 0.10873 0.18256
Local -7014.09140 -7165.38835 -6175.90039 -1498.73208 642.59714 390.14550
n-local -109.21840 -112.27124 -113.86802 0.93830 2.54647 2.30218
augment 191.28035 193.00006 191.86772 -0.41100 -0.64733 -1.22035
Kinetic 1330.26125 1355.71475 1353.80470 -3.37158 -7.33242 -11.53940
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.6624075 -4.8183148 -4.5951780 0.2595468 -0.0708026 0.0426621
in kB -2.2133344 -2.2873466 -2.1814193 0.1232118 -0.0336114 0.0202525
external PRESSURE = -2.2273667 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.460E+00 -.306E+02 -.102E+03 0.121E+01 0.301E+02 0.106E+03 -.175E+01 0.354E+00 -.402E+01 0.964E-01 0.109E+00 -.190E-01
-.751E+02 -.121E+02 0.446E+02 0.868E+02 -.848E+01 -.435E+02 -.117E+02 0.206E+02 -.110E+01 0.198E-01 -.326E-01 0.954E-03
0.230E+03 0.755E+02 0.142E+02 -.225E+03 -.730E+02 -.298E+02 -.492E+01 -.246E+01 0.156E+02 0.364E-02 0.124E-01 0.108E-01
-.798E+02 0.200E+03 0.808E+02 0.724E+02 -.203E+03 -.679E+02 0.735E+01 0.288E+01 -.129E+02 0.255E-01 0.131E-01 -.129E-01
-.138E+03 -.164E+03 -.174E+02 0.140E+03 0.167E+03 0.179E+02 -.138E+01 -.220E+01 -.525E+00 -.402E-01 -.469E-01 -.214E-01
0.352E+02 -.622E+02 0.205E+03 -.361E+02 0.628E+02 -.207E+03 0.991E+00 -.604E+00 0.240E+01 0.209E-01 -.686E-03 0.616E-01
-.457E+02 -.899E+02 -.167E+03 0.459E+02 0.897E+02 0.167E+03 -.191E+00 0.164E+00 0.343E+00 0.138E-01 0.121E-01 -.242E-02
-.201E+03 -.101E+03 -.762E+02 0.201E+03 0.101E+03 0.761E+02 -.233E+00 -.245E+00 0.151E+00 0.103E-01 0.634E-02 -.869E-02
-.469E+02 0.813E+02 -.230E+03 0.470E+02 -.812E+02 0.230E+03 -.112E+00 -.409E-01 -.169E+00 0.711E-02 0.116E-02 0.237E-02
0.134E+03 0.239E+03 -.748E+02 -.134E+03 -.242E+03 0.757E+02 0.477E+00 0.299E+01 -.883E+00 -.407E-02 -.385E-01 0.120E-01
0.254E+03 -.913E+02 -.806E+02 -.256E+03 0.929E+02 0.817E+02 0.237E+01 -.163E+01 -.110E+01 -.274E-01 0.367E-01 0.897E-02
-.243E+03 0.126E+03 0.477E+02 0.246E+03 -.127E+03 -.484E+02 -.308E+01 0.499E+00 0.666E+00 0.290E-01 0.641E-02 -.281E-03
0.531E+02 0.154E+03 0.234E+03 -.542E+02 -.155E+03 -.237E+03 0.115E+01 0.106E+01 0.289E+01 0.520E-02 -.601E-02 -.267E-01
-.410E+02 -.249E+02 -.560E+02 0.425E+02 0.243E+02 0.613E+02 -.151E+01 0.651E+00 -.527E+01 -.642E-02 -.404E-02 -.904E-02
-.751E+02 -.215E+02 0.346E+02 0.797E+02 0.214E+02 -.376E+02 -.461E+01 0.125E+00 0.297E+01 -.985E-02 -.615E-02 0.190E-02
0.509E+01 -.807E+02 0.428E+01 -.713E+01 0.855E+02 -.477E+01 0.202E+01 -.480E+01 0.491E+00 -.150E-02 -.104E-01 -.251E-02
0.316E+02 -.672E+02 0.395E+02 -.338E+02 0.719E+02 -.403E+02 0.214E+01 -.470E+01 0.840E+00 0.524E-02 -.564E-02 0.754E-02
0.456E+02 0.251E+02 0.507E+02 -.495E+02 -.290E+02 -.517E+02 0.389E+01 0.384E+01 0.979E+00 0.666E-02 0.637E-02 0.843E-02
-.437E+02 -.160E+01 0.725E+02 0.477E+02 0.921E+00 -.763E+02 -.393E+01 0.696E+00 0.376E+01 -.271E-02 -.224E-03 0.113E-01
0.965E+02 -.245E+02 0.861E+02 -.103E+03 0.235E+02 -.914E+02 0.608E+01 0.101E+01 0.523E+01 0.466E-02 0.652E-02 -.366E-02
0.401E+02 -.205E+02 -.313E+02 -.455E+02 0.191E+02 0.360E+02 0.536E+01 0.139E+01 -.466E+01 0.185E-01 0.431E-02 -.162E-01
-.820E+02 0.288E+02 -.873E+00 0.855E+02 -.327E+02 -.698E+00 -.344E+01 0.395E+01 0.157E+01 0.126E-02 0.246E-02 -.126E-02
-.384E+02 -.602E+02 0.197E+02 0.383E+02 0.639E+02 -.238E+02 0.102E+00 -.372E+01 0.410E+01 0.164E-02 0.286E-02 -.540E-02
-.557E+02 -.440E+02 -.629E+02 0.580E+02 0.464E+02 0.671E+02 -.230E+01 -.238E+01 -.425E+01 0.152E-02 0.528E-03 -.143E-02
-.349E+02 -.106E+02 -.846E+02 0.374E+02 0.125E+02 0.890E+02 -.249E+01 -.186E+01 -.441E+01 0.152E-02 0.994E-03 0.112E-02
-.461E+02 0.697E+02 -.285E+02 0.489E+02 -.741E+02 0.270E+02 -.274E+01 0.447E+01 0.155E+01 0.180E-02 0.186E-03 0.524E-03
0.464E+02 0.301E+02 -.667E+02 -.514E+02 -.317E+02 0.683E+02 0.498E+01 0.165E+01 -.160E+01 0.161E-02 0.435E-03 0.182E-02
0.308E+02 -.758E+02 -.605E+02 -.339E+02 0.800E+02 0.622E+02 0.307E+01 -.421E+01 -.169E+01 0.232E-02 0.370E-02 -.565E-03
-.157E+02 0.851E+02 0.220E+01 0.200E+02 -.882E+02 -.395E+01 -.430E+01 0.312E+01 0.175E+01 0.247E-02 -.722E-02 0.673E-03
0.284E+02 0.449E+02 -.789E+02 -.289E+02 -.455E+02 0.841E+02 0.442E+00 0.645E+00 -.521E+01 -.773E-03 -.438E-02 0.601E-02
0.746E+02 0.585E+02 0.182E+02 -.790E+02 -.606E+02 -.204E+02 0.444E+01 0.209E+01 0.220E+01 -.499E-02 -.617E-02 -.716E-03
0.919E+02 0.506E+01 0.179E+02 -.966E+02 -.645E+01 -.201E+02 0.471E+01 0.138E+01 0.221E+01 -.735E-02 0.343E-02 -.116E-02
0.447E+02 -.767E+02 -.583E+00 -.438E+02 0.820E+02 -.799E+00 -.920E+00 -.532E+01 0.138E+01 -.149E-02 0.835E-02 -.747E-03
0.482E+02 -.105E+02 -.802E+02 -.488E+02 0.103E+02 0.854E+02 0.677E+00 0.183E+00 -.523E+01 -.361E-02 0.419E-02 0.533E-02
-.732E+02 0.139E+02 -.413E+02 0.756E+02 -.122E+02 0.460E+02 -.237E+01 -.171E+01 -.469E+01 0.434E-02 0.256E-02 0.417E-03
-.478E+02 0.838E+02 0.104E+02 0.489E+02 -.890E+02 -.108E+02 -.111E+01 0.525E+01 0.394E+00 0.431E-02 -.161E-02 0.617E-04
-.693E+02 -.713E+01 0.606E+02 0.718E+02 0.961E+01 -.646E+02 -.253E+01 -.247E+01 0.403E+01 0.399E-02 0.341E-02 -.187E-02
-.176E+02 -.164E+01 0.911E+02 0.195E+02 0.393E+01 -.955E+02 -.201E+01 -.227E+01 0.439E+01 0.292E-02 0.146E-02 -.476E-02
0.717E+02 0.225E+02 0.498E+02 -.773E+02 -.216E+02 -.497E+02 0.551E+01 -.912E+00 -.398E-01 -.219E-03 -.417E-03 -.613E-02
-.123E+01 0.884E+02 0.387E+02 0.189E+01 -.937E+02 -.393E+02 -.668E+00 0.530E+01 0.528E+00 0.158E-02 -.351E-02 -.339E-02
0.136E+03 -.351E+03 0.131E+03 -.112E+03 0.375E+03 -.116E+03 -.235E+02 -.239E+02 -.154E+02 0.236E-01 0.425E-01 -.395E-01
-----------------------------------------------------------------------------------------------
0.258E+02 0.104E+01 0.127E+02 0.000E+00 -.171E-12 0.995E-13 -.260E+02 -.115E+01 -.126E+02 0.211E+00 0.117E+00 -.480E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.61452 7.73994 8.02892 0.006451 0.000595 0.008989
9.46555 10.78459 5.60685 0.018952 -0.001260 -0.010874
5.71852 6.98324 8.25960 0.006266 -0.001402 -0.000072
8.48610 6.24437 6.93629 -0.004003 0.003770 0.006168
10.35123 11.85649 6.01957 -0.008840 -0.007110 0.001507
8.92622 10.96268 4.27109 0.021819 -0.004115 -0.004748
8.77744 8.43855 9.75370 0.002929 -0.000062 -0.000163
10.16248 8.96919 9.38259 -0.005206 0.001945 0.001547
8.82056 7.36912 10.84636 0.002430 -0.008196 0.005953
5.54762 5.59757 8.66022 -0.004891 -0.003582 0.001949
4.65430 7.84769 8.74051 0.003617 -0.003862 0.005951
9.92272 6.03112 6.93880 -0.006236 0.004569 -0.004089
7.85979 5.77322 5.71299 -0.009593 0.011638 0.000569
10.64221 11.72088 7.07164 0.003105 -0.002372 0.011490
11.27399 11.83299 5.41613 0.015934 0.016237 -0.016018
9.91571 12.87598 5.91268 -0.026349 0.007950 0.000737
8.47206 11.96482 4.09783 -0.009690 0.012601 0.009106
8.15396 10.20348 4.08278 0.001488 -0.028740 -0.012802
9.71984 10.82939 3.51725 0.021875 0.012572 -0.021509
6.41930 9.32576 6.44492 0.008863 0.000341 -0.008634
8.69884 10.63047 6.27033 0.004040 -0.022190 0.001406
10.84064 8.16203 9.06771 0.000455 0.005289 -0.001064
10.12945 9.70837 8.56949 -0.004927 0.008298 0.001041
10.62599 9.45429 10.25992 -0.003705 0.003846 0.002762
9.33223 7.75889 11.74387 0.001687 0.006739 0.002026
9.37438 6.47438 10.52147 0.008129 -0.000472 0.007158
7.81513 7.04459 11.15496 0.006430 -0.000686 -0.001604
8.15297 9.28246 10.09214 -0.002919 -0.005509 0.004775
6.39939 4.99157 8.31702 -0.010042 -0.008538 -0.001390
5.45570 5.46995 9.76140 -0.004257 -0.006105 -0.000851
4.62884 5.17309 8.20975 -0.007244 0.005311 -0.001155
3.68557 7.55786 8.28742 0.001584 -0.007180 0.003642
4.84861 8.89517 8.46429 -0.002175 -0.007788 0.000970
4.51855 7.80431 9.84350 0.003545 -0.001536 0.005485
10.37487 6.38222 7.87734 -0.006111 -0.005237 0.004947
10.14547 4.94894 6.85373 0.000849 -0.001304 -0.010051
10.44303 6.54060 6.10078 -0.001577 0.010707 0.004524
8.28216 6.24794 4.80222 -0.015335 0.011560 -0.001281
6.77632 5.96433 5.72968 -0.005541 0.001327 0.010100
8.00471 4.67956 5.60657 -0.003483 0.002343 -0.007148
7.15212 9.47149 7.07032 0.001673 -0.000390 0.000649
-----------------------------------------------------------------------------------
total drift: 0.028046 0.008640 0.010215
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -214.9074486278 eV
energy without entropy= -214.9332030132 energy(sigma->0) = -214.91603342
d Force = 0.3534666E-03[ 0.346E-03, 0.361E-03] d Energy = 0.3607899E-03-0.732E-05
d Force = 0.4877982E+00[ 0.489E+00, 0.487E+00] d Ewald = 0.4877981E+00 0.126E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.411E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 14.4067
eigenvalue spectrum of G is 72.0894 72.0894 25.2869 25.2869 4.6728 4.6728 2.1581 2.1581 0.9380 1.4075
1.4075 1.1104 1.1104 0.9677 0.7445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1045296E-02 (-0.6853885E-01)
number of electron 98.0000033 magnetization
augmentation part 10.2460590 magnetization
free energy = -0.214908484512E+03 energy without entropy= -0.214934253817E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 2) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.6579632E-03 (-0.1000159E-02)
number of electron 98.0000033 magnetization
augmentation part 10.2459354 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3904
1.3904
free energy = -0.214909142475E+03 energy without entropy= -0.214934910958E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 3) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.5690438E-04 (-0.5949751E-04)
number of electron 98.0000033 magnetization
augmentation part 10.2460096 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1387
1.7591 0.5183
free energy = -0.214909199379E+03 energy without entropy= -0.214934959504E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 4) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2066713E-04 (-0.1758481E-03)
number of electron 98.0000033 magnetization
augmentation part 10.2456534 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2023
2.3874 0.9705 0.2489
free energy = -0.214909178712E+03 energy without entropy= -0.214935157871E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 5) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.6813495E-04 (-0.7116134E-04)
number of electron 98.0000033 magnetization
augmentation part 10.2458497 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2060
2.3892 1.0929 1.0929 0.2490
free energy = -0.214909110577E+03 energy without entropy= -0.214934896895E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 6) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2430637E-04 (-0.2865547E-05)
number of electron 98.0000033 magnetization
augmentation part 10.2459115 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1847
2.4105 0.2492 1.4096 1.1310 0.7233
free energy = -0.214909134884E+03 energy without entropy= -0.214934905197E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 7) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.1527675E-05 (-0.2026685E-06)
number of electron 98.0000033 magnetization
augmentation part 10.2459115 magnetization
free energy = -0.214909136411E+03 energy without entropy= -0.214934907723E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.5429 2 -72.0163 3 -72.2721 4 -72.3733 5 -58.1289
6 -58.0948 7 -58.6009 8 -58.1067 9 -58.1945 10 -58.3485
11 -58.3935 12 -58.4642 13 -58.3925 14 -41.0757 15 -40.9062
16 -40.7115 17 -40.6938 18 -41.0183 19 -40.8746 20 -43.6137
21 -41.8678 22 -41.3828 23 -41.3341 24 -41.3250 25 -41.3901
26 -41.4397 27 -41.4728 28 -41.5571 29 -41.1917 30 -40.9485
31 -41.0112 32 -41.0441 33 -41.2695 34 -40.9735 35 -41.4472
36 -41.1034 37 -40.9627 38 -40.9560 39 -41.2621 40 -41.0540
41 -79.2513
E-fermi : -3.9644 XC(G=0): -1.3371 alpha+bet : -0.6947
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3791 2.00000
2 -25.1634 2.00000
3 -25.0474 2.00000
4 -24.9699 2.00000
5 -24.9449 2.00000
6 -22.8795 2.00000
7 -21.4857 2.00000
8 -21.4214 2.00000
9 -21.1783 2.00000
10 -19.1106 2.00000
11 -16.7809 2.00000
12 -16.6962 2.00000
13 -16.6307 2.00000
14 -16.4751 2.00000
15 -14.5860 2.00000
16 -14.5060 2.00000
17 -14.1163 2.00000
18 -13.8765 2.00000
19 -12.0473 2.00000
20 -11.2023 2.00000
21 -10.8984 2.00000
22 -10.7609 2.00000
23 -10.5319 2.00000
24 -10.3535 2.00000
25 -10.2400 2.00000
26 -10.1925 2.00000
27 -10.1088 2.00000
28 -10.0455 2.00000
29 -9.9124 2.00000
30 -9.8972 2.00000
31 -9.5749 2.00000
32 -9.0459 2.00000
33 -8.7628 2.00000
34 -8.6944 2.00000
35 -8.6771 2.00000
36 -8.5067 2.00000
37 -8.3105 2.00000
38 -8.1821 2.00000
39 -8.1166 2.00000
40 -8.0146 2.00000
41 -7.9524 2.00000
42 -7.8955 2.00000
43 -7.2026 2.00000
44 -6.8458 2.00000
45 -6.4088 2.00000
46 -6.0517 2.00000
47 -4.4048 2.00789
48 -4.1361 2.00726
49 -4.1262 1.98485
50 -1.0187 -0.00000
51 -0.3244 -0.00000
52 -0.1736 -0.00000
53 0.0896 -0.00000
54 0.2109 -0.00000
55 0.3207 -0.00000
56 0.4043 -0.00000
57 0.6040 -0.00000
58 0.6839 -0.00000
59 0.7606 -0.00000
60 0.7995 -0.00000
61 0.8454 -0.00000
62 0.8868 -0.00000
63 1.0511 -0.00000
64 1.0932 -0.00000
65 1.1029 -0.00000
66 1.1547 -0.00000
67 1.2329 -0.00000
68 1.3009 -0.00000
69 1.3390 -0.00000
70 1.4111 0.00000
71 1.4662 0.00000
72 1.5500 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-24.683 0.010 -0.004 0.029 0.016 7.378 -0.005 0.002
0.010 -24.702 0.017 0.004 -0.022 -0.005 7.388 -0.008
-0.004 0.017 -24.707 0.007 -0.008 0.002 -0.008 7.390
0.029 0.004 0.007 -24.682 0.011 -0.014 -0.002 -0.003
0.016 -0.022 -0.008 0.011 -24.680 -0.007 0.010 0.004
7.378 -0.005 0.002 -0.014 -0.007 2.500 0.002 -0.001
-0.005 7.388 -0.008 -0.002 0.010 0.002 2.496 0.003
0.002 -0.008 7.390 -0.003 0.004 -0.001 0.003 2.497
-0.014 -0.002 -0.003 7.379 -0.005 0.006 0.001 0.002
-0.007 0.010 0.004 -0.005 7.377 0.001 -0.005 -0.002
0.001 0.003 0.000 0.001 0.001 0.000 -0.002 0.003
-0.001 -0.007 0.001 -0.003 -0.003 0.000 0.005 -0.005
-0.001 -0.006 -0.001 0.000 -0.002 0.000 0.004 0.000
0.000 0.001 -0.006 -0.001 0.000 -0.002 -0.003 0.001
0.001 0.000 0.001 -0.005 -0.001 -0.000 -0.002 -0.002
-0.002 -0.009 -0.001 0.001 -0.003 0.000 0.006 0.000
0.001 0.003 -0.009 -0.001 0.001 -0.004 -0.004 0.001
0.001 0.001 0.002 -0.007 -0.003 0.000 -0.004 -0.004
total augmentation occupancy for first ion, spin component: 1
2.004 -0.000 -0.000 0.000 0.000 0.017 -0.001 -0.001 0.003 0.008 0.001 0.000 0.017 0.101 -0.088 -0.009
-0.000 2.004 0.000 -0.000 -0.000 -0.001 0.019 0.003 -0.002 0.000 0.005 0.005 -0.072 0.015 0.101 0.045
-0.000 0.000 2.003 0.001 -0.001 -0.001 0.003 0.013 0.004 -0.002 0.001 -0.003 0.037 0.088 0.079 -0.022
0.000 -0.000 0.001 2.004 0.000 0.003 -0.002 0.004 0.017 0.000 0.001 0.002 0.102 0.099 0.086 -0.061
0.000 -0.000 -0.001 0.000 2.003 0.008 0.000 -0.002 0.000 0.016 0.005 0.001 -0.040 0.078 -0.051 0.027
0.017 -0.001 -0.001 0.003 0.008 0.099 -0.010 0.002 0.017 0.066 0.006 -0.003 -0.017 0.288 -0.237 0.007
-0.001 0.019 0.003 -0.002 0.000 -0.010 0.103 0.012 -0.008 0.017 0.044 0.000 -0.370 0.065 0.285 0.125
-0.001 0.003 0.013 0.004 -0.002 0.002 0.012 0.057 0.016 0.005 -0.006 -0.008 0.093 0.093 0.270 -0.022
0.003 -0.002 0.004 0.017 0.000 0.017 -0.008 0.016 0.094 -0.000 0.023 -0.001 0.278 0.201 0.093 -0.081
0.008 0.000 -0.002 0.000 0.016 0.066 0.017 0.005 -0.000 0.104 0.020 -0.005 -0.156 0.236 -0.211 0.058
0.001 0.005 0.001 0.001 0.005 0.006 0.044 -0.006 0.023 0.020 1.717 0.093 -0.067 0.083 0.007 0.032
0.000 0.005 -0.003 0.002 0.001 -0.003 0.000 -0.008 -0.001 -0.005 0.093 0.012 -0.008 -0.040 -0.033 0.002
0.017 -0.072 0.037 0.102 -0.040 -0.017 -0.370 0.093 0.278 -0.156 -0.067 -0.008 3.958 0.334 -0.038 -1.305
0.101 0.015 0.088 0.099 0.078 0.288 0.065 0.093 0.201 0.236 0.083 -0.040 0.334 3.410 0.134 -0.094
-0.088 0.101 0.079 0.086 -0.051 -0.237 0.285 0.270 0.093 -0.211 0.007 -0.033 -0.038 0.134 3.898 0.041
-0.009 0.045 -0.022 -0.061 0.027 0.007 0.125 -0.022 -0.081 0.058 0.032 0.002 -1.305 -0.094 0.041 0.453
-0.061 -0.011 -0.052 -0.059 -0.048 -0.085 -0.023 -0.030 -0.056 -0.077 0.005 0.013 -0.094 -0.983 -0.031 0.027
0.053 -0.061 -0.048 -0.050 0.032 0.078 -0.083 -0.078 -0.020 0.071 0.027 0.011 0.040 -0.031 -1.202 -0.020
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.14920 12.14920 12.14920
Ewald 2357.69322 2351.19866 1848.35543 796.70131 -309.52269 -164.62292
Hartree 3603.14653 3742.37004 3268.34183 709.40511 -324.26308 -217.56381
E(xc) -383.57661 -384.14390 -384.23764 0.19724 0.10858 0.18209
Local -7006.48738 -7162.86823 -6180.89726 -1503.16565 639.01525 392.50378
n-local -109.19567 -112.23484 -113.79417 0.96674 2.55147 2.29800
augment 191.28278 193.00130 191.85815 -0.41356 -0.64647 -1.22016
Kinetic 1330.27925 1355.63453 1353.55788 -3.44829 -7.29887 -11.52716
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.7086817 -4.8932466 -4.6665808 0.2428865 -0.0557920 0.0498279
in kB -2.2353016 -2.3229182 -2.2153155 0.1153029 -0.0264856 0.0236543
external PRESSURE = -2.2578451 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.781E+00 -.302E+02 -.103E+03 0.981E+00 0.298E+02 0.107E+03 -.176E+01 0.358E+00 -.402E+01 0.122E-02 0.117E-02 -.690E-03
-.750E+02 -.119E+02 0.446E+02 0.868E+02 -.869E+01 -.435E+02 -.118E+02 0.206E+02 -.109E+01 0.313E-02 -.726E-03 -.310E-02
0.230E+03 0.753E+02 0.145E+02 -.225E+03 -.729E+02 -.301E+02 -.491E+01 -.247E+01 0.157E+02 0.145E-03 -.507E-03 0.548E-03
-.797E+02 0.200E+03 0.806E+02 0.724E+02 -.203E+03 -.677E+02 0.735E+01 0.293E+01 -.129E+02 -.360E-03 0.971E-04 -.391E-03
-.138E+03 -.165E+03 -.176E+02 0.139E+03 0.167E+03 0.181E+02 -.139E+01 -.219E+01 -.540E+00 -.882E-03 -.147E-02 -.189E-02
0.351E+02 -.620E+02 0.205E+03 -.361E+02 0.626E+02 -.207E+03 0.989E+00 -.598E+00 0.240E+01 0.298E-02 -.902E-03 0.492E-03
-.456E+02 -.897E+02 -.167E+03 0.458E+02 0.896E+02 0.167E+03 -.192E+00 0.167E+00 0.340E+00 -.394E-03 0.503E-03 0.334E-03
-.201E+03 -.101E+03 -.762E+02 0.201E+03 0.102E+03 0.760E+02 -.235E+00 -.246E+00 0.148E+00 -.938E-03 0.102E-02 0.275E-04
-.470E+02 0.812E+02 -.230E+03 0.472E+02 -.812E+02 0.230E+03 -.114E+00 -.369E-01 -.170E+00 0.362E-03 0.824E-03 0.808E-03
0.134E+03 0.239E+03 -.748E+02 -.134E+03 -.242E+03 0.757E+02 0.476E+00 0.299E+01 -.885E+00 -.146E-03 -.604E-03 0.255E-03
0.253E+03 -.913E+02 -.807E+02 -.256E+03 0.929E+02 0.818E+02 0.237E+01 -.162E+01 -.110E+01 -.642E-03 -.599E-03 0.130E-02
-.243E+03 0.126E+03 0.479E+02 0.246E+03 -.127E+03 -.486E+02 -.308E+01 0.496E+00 0.674E+00 0.679E-03 -.131E-03 -.893E-03
0.532E+02 0.153E+03 0.234E+03 -.544E+02 -.154E+03 -.237E+03 0.115E+01 0.105E+01 0.289E+01 -.115E-02 0.101E-02 -.808E-03
-.413E+02 -.247E+02 -.559E+02 0.428E+02 0.240E+02 0.611E+02 -.153E+01 0.671E+00 -.526E+01 -.684E-04 -.890E-04 -.910E-04
-.749E+02 -.219E+02 0.348E+02 0.795E+02 0.218E+02 -.378E+02 -.459E+01 0.962E-01 0.299E+01 -.229E-03 -.134E-03 -.180E-03
0.536E+01 -.806E+02 0.395E+01 -.741E+01 0.854E+02 -.441E+01 0.204E+01 -.479E+01 0.463E+00 0.867E-04 -.156E-03 -.273E-03
0.320E+02 -.670E+02 0.394E+02 -.342E+02 0.717E+02 -.402E+02 0.217E+01 -.468E+01 0.828E+00 0.330E-03 -.369E-04 -.110E-03
0.451E+02 0.255E+02 0.508E+02 -.490E+02 -.294E+02 -.518E+02 0.385E+01 0.386E+01 0.994E+00 0.139E-03 -.159E-03 0.671E-06
-.439E+02 -.201E+01 0.724E+02 0.478E+02 0.138E+01 -.761E+02 -.393E+01 0.654E+00 0.374E+01 -.708E-04 -.721E-04 0.291E-03
0.963E+02 -.246E+02 0.862E+02 -.102E+03 0.237E+02 -.915E+02 0.606E+01 0.997E+00 0.524E+01 -.142E-03 -.132E-03 -.322E-03
0.401E+02 -.202E+02 -.312E+02 -.454E+02 0.188E+02 0.358E+02 0.536E+01 0.141E+01 -.466E+01 0.471E-03 -.156E-03 -.425E-03
-.821E+02 0.287E+02 -.849E+00 0.855E+02 -.327E+02 -.722E+00 -.344E+01 0.395E+01 0.157E+01 0.583E-04 -.119E-03 -.102E-03
-.383E+02 -.602E+02 0.198E+02 0.382E+02 0.639E+02 -.239E+02 0.114E+00 -.371E+01 0.410E+01 -.998E-04 0.167E-04 0.410E-05
-.557E+02 -.441E+02 -.628E+02 0.580E+02 0.465E+02 0.670E+02 -.230E+01 -.239E+01 -.424E+01 -.728E-04 0.992E-04 0.935E-04
-.350E+02 -.107E+02 -.845E+02 0.375E+02 0.126E+02 0.889E+02 -.249E+01 -.187E+01 -.440E+01 -.112E-03 -.377E-04 -.155E-03
-.462E+02 0.696E+02 -.285E+02 0.489E+02 -.741E+02 0.270E+02 -.275E+01 0.447E+01 0.155E+01 0.168E-04 0.152E-03 0.123E-03
0.463E+02 0.301E+02 -.667E+02 -.513E+02 -.317E+02 0.683E+02 0.498E+01 0.165E+01 -.160E+01 0.130E-03 0.158E-03 0.573E-04
0.309E+02 -.757E+02 -.605E+02 -.340E+02 0.799E+02 0.622E+02 0.308E+01 -.421E+01 -.169E+01 0.845E-04 -.967E-04 -.164E-04
-.157E+02 0.851E+02 0.223E+01 0.200E+02 -.882E+02 -.399E+01 -.430E+01 0.312E+01 0.175E+01 -.107E-03 0.555E-04 0.533E-04
0.284E+02 0.449E+02 -.789E+02 -.288E+02 -.455E+02 0.841E+02 0.439E+00 0.648E+00 -.521E+01 -.450E-04 -.154E-04 -.570E-04
0.746E+02 0.585E+02 0.182E+02 -.790E+02 -.606E+02 -.204E+02 0.444E+01 0.209E+01 0.220E+01 0.101E-03 0.590E-05 0.123E-03
0.919E+02 0.508E+01 0.179E+02 -.966E+02 -.647E+01 -.201E+02 0.471E+01 0.138E+01 0.220E+01 -.288E-04 -.669E-04 0.177E-03
0.447E+02 -.767E+02 -.550E+00 -.438E+02 0.820E+02 -.834E+00 -.916E+00 -.532E+01 0.138E+01 0.475E-04 0.137E-03 0.955E-04
0.481E+02 -.104E+02 -.802E+02 -.488E+02 0.103E+02 0.854E+02 0.672E+00 0.184E+00 -.523E+01 -.419E-04 -.532E-04 0.345E-04
-.732E+02 0.141E+02 -.414E+02 0.756E+02 -.124E+02 0.461E+02 -.237E+01 -.169E+01 -.469E+01 0.578E-04 0.738E-04 -.428E-04
-.478E+02 0.837E+02 0.107E+02 0.489E+02 -.890E+02 -.111E+02 -.111E+01 0.525E+01 0.413E+00 0.395E-04 0.719E-04 -.601E-04
-.692E+02 -.728E+01 0.605E+02 0.718E+02 0.977E+01 -.645E+02 -.252E+01 -.248E+01 0.403E+01 -.701E-04 -.323E-04 -.433E-04
-.174E+02 -.184E+01 0.911E+02 0.193E+02 0.414E+01 -.955E+02 -.200E+01 -.229E+01 0.438E+01 -.980E-04 0.151E-03 -.100E-04
0.718E+02 0.226E+02 0.497E+02 -.773E+02 -.217E+02 -.496E+02 0.551E+01 -.902E+00 -.532E-01 0.277E-03 0.158E-03 -.113E-03
-.128E+01 0.883E+02 0.389E+02 0.195E+01 -.936E+02 -.395E+02 -.675E+00 0.530E+01 0.544E+00 -.399E-04 0.911E-04 -.521E-04
0.135E+03 -.352E+03 0.131E+03 -.112E+03 0.375E+03 -.115E+03 -.235E+02 -.238E+02 -.155E+02 0.367E-02 -.102E-02 0.179E-02
-----------------------------------------------------------------------------------------------
0.261E+02 0.104E+01 0.127E+02 -.171E-12 0.568E-13 0.853E-13 -.261E+02 -.103E+01 -.127E+02 0.829E-02 -.151E-02 -.322E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.61389 7.73853 8.03094 0.007006 -0.000789 0.005686
9.46903 10.78459 5.60454 0.017247 -0.014979 0.000049
5.71767 6.98181 8.25993 0.000380 -0.002360 0.005616
8.48439 6.24338 6.93687 0.002695 -0.000446 0.001229
10.35238 11.85805 6.01856 -0.016724 0.004206 -0.008601
8.93064 10.96213 4.26834 0.011744 0.003001 -0.007784
8.77608 8.43809 9.75568 0.001953 0.000261 0.002919
10.15981 8.97100 9.38288 -0.004808 -0.000561 0.000331
8.82155 7.36930 10.84904 -0.001008 -0.002345 0.003908
5.54722 5.59598 8.66038 -0.001482 -0.008703 -0.001375
4.65356 7.84577 8.74210 0.003888 0.002228 0.004370
9.92121 6.03059 6.93729 -0.002923 0.004823 0.001768
7.85714 5.77469 5.71302 -0.019961 0.013212 0.002102
10.64803 11.71868 7.06909 0.000870 0.000399 0.002415
11.27290 11.84010 5.41064 0.002496 0.016631 -0.003892
9.91244 12.87693 5.91749 -0.015876 -0.008538 0.003562
8.46894 11.96192 4.09707 -0.001704 -0.007613 0.007740
8.16421 10.19680 4.07645 0.019743 -0.008706 -0.009107
9.72764 10.83694 3.51581 0.004608 0.014159 -0.009375
6.42326 9.32726 6.44537 0.017399 0.001220 -0.001072
8.70214 10.62815 6.26783 0.020601 -0.014766 -0.014953
10.83912 8.16463 9.06803 -0.001546 0.008387 -0.000140
10.12443 9.70931 8.56904 -0.004209 0.007700 0.001636
10.62336 9.45791 10.25917 -0.003753 0.003137 0.003219
9.33363 7.76037 11.74581 0.001629 0.006262 0.001678
9.37589 6.47501 10.52430 0.010399 -0.003803 0.005847
7.81667 7.04410 11.15883 0.007264 -0.001110 -0.001893
8.15042 9.28126 10.09409 -0.001791 -0.007411 0.004205
6.39905 4.99019 8.31674 -0.010483 -0.007753 -0.001200
5.45581 5.46790 9.76154 -0.004831 -0.004885 0.000244
4.62848 5.17126 8.21006 -0.008767 0.006098 -0.000808
3.68452 7.55569 8.28981 0.001286 -0.007906 0.003624
4.84715 8.89334 8.46582 -0.001947 -0.007110 0.001058
4.51878 7.80222 9.84527 0.003765 -0.002157 0.004707
10.37393 6.37844 7.87693 -0.006819 -0.005995 0.001575
10.14412 4.94863 6.84825 -0.000104 0.002460 -0.009716
10.44085 6.54313 6.10066 -0.002486 0.010048 0.005680
8.27693 6.25262 4.80265 -0.014009 0.010781 0.001044
6.77315 5.96400 5.73226 0.000364 0.000072 0.008790
8.00357 4.68152 5.60339 -0.002375 0.003927 -0.006648
7.15508 9.47131 7.07266 -0.007729 -0.001080 -0.008437
-----------------------------------------------------------------------------------
total drift: 0.026415 0.009757 0.008543
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -214.9091364112 eV
energy without entropy= -214.9349077231 energy(sigma->0) = -214.91772685
d Force = 0.1696760E-02[ 0.161E-02, 0.179E-02] d Energy = 0.1687783E-02 0.898E-05
d Force = 0.2490123E+01[ 0.251E+01, 0.247E+01] d Ewald = 0.2490132E+01-0.961E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.326E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 12.1057
eigenvalue spectrum of G is 55.6603 55.6603 22.2938 22.2938 5.2380 5.2380 3.0609 2.9305 2.9305 1.4786
1.4786 1.1885 0.9345 0.7060 0.4930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.7841252E-03 (-0.2846073E-01)
number of electron 98.0000034 magnetization
augmentation part 10.2458882 magnetization
free energy = -0.214909919009E+03 energy without entropy= -0.214935679044E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 2) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2545937E-03 (-0.3935913E-03)
number of electron 98.0000034 magnetization
augmentation part 10.2457329 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3273
1.3273
free energy = -0.214910173602E+03 energy without entropy= -0.214935953951E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 3) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.8306891E-04 (-0.3339775E-04)
number of electron 98.0000034 magnetization
augmentation part 10.2458287 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0508
1.7560 0.3457
free energy = -0.214910256671E+03 energy without entropy= -0.214936005208E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 4) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1184128E-03 (-0.2277092E-04)
number of electron 98.0000034 magnetization
augmentation part 10.2455566 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1964
2.3913 0.9466 0.2513
free energy = -0.214910138259E+03 energy without entropy= -0.214935971909E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 5) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.3001664E-04 (-0.5339632E-05)
number of electron 98.0000034 magnetization
augmentation part 10.2456544 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1707
2.4010 1.0149 1.0149 0.2522
free energy = -0.214910168275E+03 energy without entropy= -0.214935944639E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 6) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.1497347E-05 (-0.5536843E-06)
number of electron 98.0000034 magnetization
augmentation part 10.2456544 magnetization
free energy = -0.214910169773E+03 energy without entropy= -0.214935935838E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.5426 2 -72.0183 3 -72.2720 4 -72.3726 5 -58.1307
6 -58.0978 7 -58.6004 8 -58.1067 9 -58.1945 10 -58.3483
11 -58.3937 12 -58.4645 13 -58.3923 14 -41.0711 15 -40.9063
16 -40.7111 17 -40.6925 18 -41.0160 19 -40.8738 20 -43.6171
21 -41.8699 22 -41.3831 23 -41.3332 24 -41.3237 25 -41.3895
26 -41.4383 27 -41.4731 28 -41.5571 29 -41.1916 30 -40.9492
31 -41.0111 32 -41.0440 33 -41.2694 34 -40.9738 35 -41.4480
36 -41.1023 37 -40.9619 38 -40.9551 39 -41.2643 40 -41.0521
41 -79.2518
E-fermi : -3.9644 XC(G=0): -1.3369 alpha+bet : -0.6947
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3791 2.00000
2 -25.1632 2.00000
3 -25.0470 2.00000
4 -24.9697 2.00000
5 -24.9447 2.00000
6 -22.8810 2.00000
7 -21.4864 2.00000
8 -21.4212 2.00000
9 -21.1780 2.00000
10 -19.1101 2.00000
11 -16.7808 2.00000
12 -16.6959 2.00000
13 -16.6304 2.00000
14 -16.4737 2.00000
15 -14.5858 2.00000
16 -14.5057 2.00000
17 -14.1162 2.00000
18 -13.8763 2.00000
19 -12.0475 2.00000
20 -11.2021 2.00000
21 -10.8981 2.00000
22 -10.7617 2.00000
23 -10.5321 2.00000
24 -10.3532 2.00000
25 -10.2397 2.00000
26 -10.1924 2.00000
27 -10.1083 2.00000
28 -10.0449 2.00000
29 -9.9121 2.00000
30 -9.8968 2.00000
31 -9.5745 2.00000
32 -9.0449 2.00000
33 -8.7626 2.00000
34 -8.6943 2.00000
35 -8.6760 2.00000
36 -8.5054 2.00000
37 -8.3110 2.00000
38 -8.1816 2.00000
39 -8.1167 2.00000
40 -8.0163 2.00000
41 -7.9529 2.00000
42 -7.8964 2.00000
43 -7.2024 2.00000
44 -6.8463 2.00000
45 -6.4086 2.00000
46 -6.0522 2.00000
47 -4.4050 2.00786
48 -4.1364 2.00761
49 -4.1262 1.98453
50 -1.0183 -0.00000
51 -0.3241 -0.00000
52 -0.1748 -0.00000
53 0.0895 -0.00000
54 0.2112 -0.00000
55 0.3205 -0.00000
56 0.4044 -0.00000
57 0.6043 -0.00000
58 0.6837 -0.00000
59 0.7609 -0.00000
60 0.7999 -0.00000
61 0.8446 -0.00000
62 0.8866 -0.00000
63 1.0510 -0.00000
64 1.0935 -0.00000
65 1.1035 -0.00000
66 1.1547 -0.00000
67 1.2324 -0.00000
68 1.3014 -0.00000
69 1.3385 -0.00000
70 1.4124 0.00000
71 1.4656 0.00000
72 1.5496 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-24.682 0.010 -0.004 0.029 0.016 7.378 -0.005 0.002
0.010 -24.701 0.017 0.004 -0.022 -0.005 7.387 -0.008
-0.004 0.017 -24.706 0.007 -0.008 0.002 -0.008 7.390
0.029 0.004 0.007 -24.682 0.011 -0.014 -0.002 -0.003
0.016 -0.022 -0.008 0.011 -24.680 -0.007 0.010 0.004
7.378 -0.005 0.002 -0.014 -0.007 2.500 0.002 -0.001
-0.005 7.387 -0.008 -0.002 0.010 0.002 2.496 0.003
0.002 -0.008 7.390 -0.003 0.004 -0.001 0.003 2.497
-0.014 -0.002 -0.003 7.379 -0.005 0.006 0.001 0.002
-0.007 0.010 0.004 -0.005 7.377 0.001 -0.005 -0.002
0.001 0.003 0.000 0.001 0.001 0.000 -0.002 0.003
-0.001 -0.007 0.001 -0.003 -0.003 0.000 0.005 -0.005
-0.001 -0.006 -0.001 0.000 -0.002 0.000 0.004 0.000
0.000 0.002 -0.006 -0.001 0.000 -0.002 -0.003 0.001
0.001 0.000 0.001 -0.005 -0.001 -0.000 -0.002 -0.002
-0.002 -0.009 -0.001 0.001 -0.003 0.000 0.006 0.000
0.001 0.003 -0.009 -0.001 0.001 -0.004 -0.004 0.001
0.001 0.001 0.002 -0.007 -0.003 0.000 -0.004 -0.004
total augmentation occupancy for first ion, spin component: 1
2.004 -0.000 -0.000 0.000 0.000 0.017 -0.001 -0.001 0.003 0.008 0.001 0.000 0.017 0.101 -0.088 -0.009
-0.000 2.004 0.000 -0.000 -0.000 -0.001 0.019 0.003 -0.002 0.000 0.005 0.005 -0.072 0.015 0.101 0.046
-0.000 0.000 2.003 0.001 -0.001 -0.001 0.003 0.013 0.004 -0.002 0.001 -0.003 0.037 0.088 0.079 -0.022
0.000 -0.000 0.001 2.004 0.000 0.003 -0.002 0.004 0.017 0.000 0.001 0.002 0.102 0.099 0.086 -0.061
0.000 -0.000 -0.001 0.000 2.003 0.008 0.000 -0.002 0.000 0.016 0.005 0.001 -0.041 0.078 -0.051 0.027
0.017 -0.001 -0.001 0.003 0.008 0.099 -0.010 0.002 0.017 0.065 0.007 -0.003 -0.016 0.287 -0.238 0.007
-0.001 0.019 0.003 -0.002 0.000 -0.010 0.103 0.012 -0.007 0.017 0.044 0.000 -0.370 0.065 0.285 0.125
-0.001 0.003 0.013 0.004 -0.002 0.002 0.012 0.057 0.016 0.005 -0.006 -0.008 0.093 0.093 0.271 -0.022
0.003 -0.002 0.004 0.017 0.000 0.017 -0.007 0.016 0.093 -0.000 0.023 -0.001 0.277 0.201 0.093 -0.081
0.008 0.000 -0.002 0.000 0.016 0.065 0.017 0.005 -0.000 0.104 0.020 -0.005 -0.156 0.236 -0.212 0.058
0.001 0.005 0.001 0.001 0.005 0.007 0.044 -0.006 0.023 0.020 1.717 0.093 -0.067 0.083 0.007 0.032
0.000 0.005 -0.003 0.002 0.001 -0.003 0.000 -0.008 -0.001 -0.005 0.093 0.012 -0.008 -0.040 -0.033 0.002
0.017 -0.072 0.037 0.102 -0.041 -0.016 -0.370 0.093 0.277 -0.156 -0.067 -0.008 3.959 0.334 -0.036 -1.305
0.101 0.015 0.088 0.099 0.078 0.287 0.065 0.093 0.201 0.236 0.083 -0.040 0.334 3.410 0.133 -0.095
-0.088 0.101 0.079 0.086 -0.051 -0.238 0.285 0.271 0.093 -0.212 0.007 -0.033 -0.036 0.133 3.898 0.040
-0.009 0.046 -0.022 -0.061 0.027 0.007 0.125 -0.022 -0.081 0.058 0.032 0.002 -1.305 -0.095 0.040 0.453
-0.061 -0.011 -0.052 -0.059 -0.048 -0.085 -0.023 -0.030 -0.056 -0.077 0.005 0.013 -0.094 -0.983 -0.031 0.027
0.053 -0.061 -0.048 -0.050 0.032 0.078 -0.083 -0.078 -0.020 0.071 0.027 0.011 0.040 -0.031 -1.202 -0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.14920 12.14920 12.14920
Ewald 2355.11008 2350.55197 1850.26799 798.20918 -308.36371 -165.54331
Hartree 3601.02392 3741.69030 3269.84264 710.67527 -323.19061 -218.29570
E(xc) -383.57182 -384.13744 -384.22954 0.19746 0.10819 0.18161
Local -7001.82773 -7161.55780 -6184.27492 -1505.95079 636.75767 394.15444
n-local -109.19390 -112.21582 -113.77430 0.97828 2.55244 2.29007
augment 191.28460 193.00136 191.85395 -0.41340 -0.64541 -1.21889
Kinetic 1330.30830 1355.58630 1353.45724 -3.45958 -7.26953 -11.50858
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.7173551 -4.9319345 -4.7077344 0.2364041 -0.0509637 0.0596541
in kB -2.2394191 -2.3412840 -2.2348520 0.1122255 -0.0241935 0.0283189
external PRESSURE = -2.2718517 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.859E+00 -.300E+02 -.103E+03 0.900E+00 0.296E+02 0.107E+03 -.175E+01 0.364E+00 -.402E+01 0.446E-02 0.652E-02 -.454E-02
-.750E+02 -.118E+02 0.445E+02 0.868E+02 -.876E+01 -.434E+02 -.118E+02 0.205E+02 -.110E+01 0.599E-02 -.206E-02 -.365E-02
0.230E+03 0.753E+02 0.147E+02 -.225E+03 -.728E+02 -.303E+02 -.490E+01 -.247E+01 0.157E+02 -.218E-03 -.444E-03 0.752E-04
-.798E+02 0.201E+03 0.805E+02 0.724E+02 -.204E+03 -.676E+02 0.735E+01 0.298E+01 -.129E+02 -.848E-03 0.377E-03 -.742E-03
-.138E+03 -.165E+03 -.177E+02 0.139E+03 0.167E+03 0.182E+02 -.138E+01 -.220E+01 -.540E+00 -.109E-02 -.109E-02 -.296E-02
0.350E+02 -.619E+02 0.205E+03 -.360E+02 0.625E+02 -.207E+03 0.987E+00 -.598E+00 0.240E+01 0.451E-02 -.513E-03 -.308E-03
-.455E+02 -.896E+02 -.167E+03 0.457E+02 0.894E+02 0.167E+03 -.192E+00 0.168E+00 0.336E+00 -.261E-03 0.233E-02 0.590E-03
-.201E+03 -.101E+03 -.761E+02 0.201E+03 0.102E+03 0.760E+02 -.236E+00 -.245E+00 0.149E+00 -.162E-02 0.249E-02 -.213E-03
-.472E+02 0.812E+02 -.230E+03 0.473E+02 -.811E+02 0.230E+03 -.112E+00 -.379E-01 -.169E+00 0.706E-03 0.207E-02 0.200E-02
0.134E+03 0.239E+03 -.747E+02 -.134E+03 -.242E+03 0.756E+02 0.475E+00 0.299E+01 -.886E+00 -.308E-03 -.144E-02 0.124E-03
0.253E+03 -.913E+02 -.807E+02 -.256E+03 0.929E+02 0.818E+02 0.237E+01 -.162E+01 -.110E+01 -.134E-02 -.113E-03 0.177E-02
-.243E+03 0.126E+03 0.480E+02 0.246E+03 -.127E+03 -.487E+02 -.308E+01 0.492E+00 0.674E+00 0.288E-03 0.787E-04 -.148E-02
0.533E+02 0.153E+03 0.234E+03 -.545E+02 -.154E+03 -.237E+03 0.116E+01 0.104E+01 0.289E+01 -.180E-02 0.213E-02 -.370E-03
-.415E+02 -.245E+02 -.558E+02 0.430E+02 0.238E+02 0.610E+02 -.155E+01 0.684E+00 -.525E+01 -.202E-03 -.563E-04 -.388E-03
-.748E+02 -.221E+02 0.349E+02 0.793E+02 0.220E+02 -.379E+02 -.458E+01 0.785E-01 0.300E+01 -.579E-03 -.212E-03 -.162E-03
0.552E+01 -.806E+02 0.372E+01 -.759E+01 0.854E+02 -.416E+01 0.205E+01 -.479E+01 0.443E+00 0.165E-03 -.423E-03 -.429E-03
0.322E+02 -.669E+02 0.393E+02 -.344E+02 0.715E+02 -.401E+02 0.220E+01 -.466E+01 0.821E+00 0.585E-03 -.235E-04 -.122E-03
0.448E+02 0.257E+02 0.509E+02 -.486E+02 -.296E+02 -.519E+02 0.382E+01 0.387E+01 0.101E+01 0.338E-03 -.380E-04 -.343E-04
-.440E+02 -.229E+01 0.723E+02 0.479E+02 0.168E+01 -.760E+02 -.394E+01 0.626E+00 0.373E+01 -.116E-03 -.500E-04 0.524E-03
0.962E+02 -.248E+02 0.863E+02 -.102E+03 0.238E+02 -.916E+02 0.606E+01 0.987E+00 0.525E+01 0.803E-04 0.760E-04 -.431E-03
0.401E+02 -.201E+02 -.311E+02 -.454E+02 0.186E+02 0.358E+02 0.536E+01 0.142E+01 -.466E+01 0.506E-03 -.170E-03 -.329E-03
-.821E+02 0.287E+02 -.834E+00 0.855E+02 -.326E+02 -.737E+00 -.344E+01 0.394E+01 0.157E+01 0.146E-03 -.833E-05 -.214E-03
-.382E+02 -.602E+02 0.198E+02 0.381E+02 0.639E+02 -.239E+02 0.122E+00 -.371E+01 0.410E+01 -.195E-03 0.237E-03 -.172E-03
-.556E+02 -.442E+02 -.628E+02 0.579E+02 0.466E+02 0.670E+02 -.230E+01 -.240E+01 -.424E+01 -.156E-03 0.271E-03 0.962E-04
-.350E+02 -.108E+02 -.845E+02 0.375E+02 0.126E+02 0.889E+02 -.250E+01 -.187E+01 -.440E+01 -.119E-03 0.871E-04 -.864E-04
-.462E+02 0.696E+02 -.285E+02 0.490E+02 -.740E+02 0.270E+02 -.275E+01 0.446E+01 0.154E+01 0.178E-03 0.132E-03 0.265E-03
0.463E+02 0.301E+02 -.667E+02 -.513E+02 -.318E+02 0.683E+02 0.497E+01 0.165E+01 -.161E+01 0.153E-03 0.306E-03 0.286E-03
0.310E+02 -.756E+02 -.605E+02 -.341E+02 0.799E+02 0.622E+02 0.308E+01 -.421E+01 -.169E+01 0.262E-03 0.446E-04 -.563E-04
-.157E+02 0.851E+02 0.225E+01 0.200E+02 -.882E+02 -.401E+01 -.430E+01 0.312E+01 0.175E+01 -.393E-05 -.178E-03 -.265E-04
0.284E+02 0.449E+02 -.788E+02 -.288E+02 -.456E+02 0.841E+02 0.438E+00 0.649E+00 -.521E+01 -.119E-03 -.155E-03 0.180E-03
0.746E+02 0.585E+02 0.182E+02 -.790E+02 -.606E+02 -.204E+02 0.444E+01 0.209E+01 0.220E+01 -.103E-03 -.179E-03 0.374E-04
0.919E+02 0.509E+01 0.178E+02 -.966E+02 -.647E+01 -.200E+02 0.471E+01 0.138E+01 0.220E+01 -.317E-03 -.492E-04 0.149E-03
0.447E+02 -.767E+02 -.527E+00 -.438E+02 0.820E+02 -.857E+00 -.913E+00 -.532E+01 0.139E+01 0.512E-04 0.532E-03 0.719E-04
0.481E+02 -.104E+02 -.802E+02 -.487E+02 0.102E+02 0.854E+02 0.669E+00 0.184E+00 -.523E+01 -.182E-03 0.373E-04 0.263E-03
-.732E+02 0.142E+02 -.414E+02 0.756E+02 -.125E+02 0.462E+02 -.237E+01 -.168E+01 -.470E+01 0.193E-03 0.212E-03 0.175E-04
-.478E+02 0.837E+02 0.109E+02 0.489E+02 -.889E+02 -.113E+02 -.111E+01 0.525E+01 0.428E+00 0.114E-03 -.814E-04 -.134E-03
-.692E+02 -.738E+01 0.605E+02 0.717E+02 0.988E+01 -.645E+02 -.252E+01 -.249E+01 0.402E+01 0.357E-04 0.164E-03 -.286E-03
-.173E+02 -.197E+01 0.911E+02 0.192E+02 0.428E+01 -.955E+02 -.199E+01 -.230E+01 0.438E+01 -.938E-04 0.368E-03 -.136E-03
0.718E+02 0.227E+02 0.496E+02 -.773E+02 -.218E+02 -.495E+02 0.551E+01 -.895E+00 -.617E-01 0.383E-03 0.249E-03 -.237E-03
-.133E+01 0.883E+02 0.391E+02 0.201E+01 -.935E+02 -.396E+02 -.681E+00 0.530E+01 0.554E+00 -.849E-04 -.220E-04 -.865E-04
0.135E+03 -.352E+03 0.131E+03 -.111E+03 0.376E+03 -.115E+03 -.235E+02 -.238E+02 -.155E+02 0.741E-02 0.608E-03 0.243E-02
-----------------------------------------------------------------------------------------------
0.261E+02 0.999E+00 0.128E+02 0.341E-12 0.000E+00 -.156E-12 -.261E+02 -.101E+01 -.128E+02 0.168E-01 0.120E-01 -.871E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.61341 7.73768 8.03206 0.013000 -0.001915 0.003052
9.47088 10.78480 5.60334 0.022768 -0.017167 -0.010424
5.71719 6.98100 8.26003 -0.001103 -0.005634 0.007487
8.48336 6.24262 6.93733 -0.000003 -0.000515 0.000474
10.35289 11.85911 6.01785 -0.010779 0.001148 0.003982
8.93344 10.96173 4.26660 0.007216 0.000235 -0.011903
8.77512 8.43773 9.75702 0.002386 -0.000836 -0.000632
10.15800 8.97212 9.38307 -0.006370 0.002059 0.002865
8.82218 7.36953 10.85081 0.003200 -0.005745 0.003099
5.54708 5.59501 8.66045 -0.002534 -0.008788 -0.004011
4.65324 7.84456 8.74312 0.002913 0.005749 0.001798
9.92022 6.03015 6.93635 -0.003403 0.000910 -0.004360
7.85514 5.77581 5.71315 -0.004676 0.003001 -0.000492
10.65194 11.71704 7.06756 -0.002838 0.004327 -0.011552
11.27186 11.84465 5.40702 -0.004751 0.017042 0.001877
9.91042 12.87740 5.92109 -0.013873 -0.010388 0.003101
8.46659 11.95963 4.09636 0.002129 -0.015336 0.007084
8.17119 10.19226 4.07213 0.028511 0.001983 -0.006690
9.73273 10.84197 3.51504 -0.005458 0.015491 -0.000912
6.42617 9.32860 6.44554 0.008144 -0.001255 -0.008155
8.70403 10.62670 6.26621 0.018794 -0.014308 -0.012431
10.83812 8.16646 9.06836 -0.000565 0.006891 -0.000775
10.12111 9.70996 8.56879 -0.003870 0.006183 0.003315
10.62146 9.46036 10.25880 -0.004689 0.001421 0.001223
9.33462 7.76152 11.74702 0.000806 0.005797 0.000943
9.37705 6.47527 10.52629 0.007616 0.001270 0.007109
7.81780 7.04376 11.16147 0.006303 -0.001281 -0.001469
8.14866 9.28023 10.09538 -0.002581 -0.005212 0.004924
6.39889 4.98944 8.31646 -0.009870 -0.008104 -0.001139
5.45597 5.46670 9.76157 -0.005013 -0.004271 0.000975
4.62831 5.17020 8.21019 -0.008113 0.006884 0.000161
3.68397 7.55437 8.29134 0.001866 -0.007875 0.004444
4.84636 8.89222 8.46670 -0.002196 -0.007437 0.001725
4.51914 7.80098 9.84634 0.003698 -0.002495 0.005447
10.37340 6.37559 7.87653 -0.005124 -0.004080 0.004956
10.14311 4.94829 6.84435 -0.000756 0.006929 -0.008448
10.43927 6.54472 6.10053 -0.002396 0.009632 0.007440
8.27353 6.25577 4.80307 -0.015496 0.010134 0.004015
6.77126 5.96363 5.73403 -0.009329 0.002526 0.009086
8.00302 4.68278 5.60128 -0.004496 0.011828 -0.005730
7.15695 9.47121 7.07399 0.000934 0.001201 -0.001456
-----------------------------------------------------------------------------------
total drift: 0.028856 0.006042 0.001101
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -214.9101697725 eV
energy without entropy= -214.9359358378 energy(sigma->0) = -214.91875846
d Force = 0.1024750E-02[ 0.979E-03, 0.107E-02] d Energy = 0.1033361E-02-0.861E-05
d Force = 0.1317277E+01[ 0.133E+01, 0.131E+01] d Ewald = 0.1317279E+01-0.233E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.332E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 11.7316
eigenvalue spectrum of G is 56.1974 56.1974 19.5536 19.5536 5.2478 5.2478 4.4687 2.2513 2.2513 1.0143
1.0143 0.6449 0.6449 0.9664 0.7212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.7364455E-03 (-0.1355226E-01)
number of electron 98.0000036 magnetization
augmentation part 10.2460343 magnetization
free energy = -0.214910904721E+03 energy without entropy= -0.214936630700E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 2) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1532343E-03 (-0.2110163E-03)
number of electron 98.0000036 magnetization
augmentation part 10.2458986 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0311
1.0311
free energy = -0.214911057955E+03 energy without entropy= -0.214936832854E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 3) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.5517599E-04 (-0.2083794E-04)
number of electron 98.0000036 magnetization
augmentation part 10.2460451 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9639
1.6466 0.2812
free energy = -0.214911113131E+03 energy without entropy= -0.214936825425E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 4) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.8521567E-04 (-0.1109999E-04)
number of electron 98.0000036 magnetization
augmentation part 10.2457794 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2050
2.4144 0.9502 0.2503
free energy = -0.214911027915E+03 energy without entropy= -0.214936783395E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 5) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.2983120E-04 (-0.3036409E-05)
number of electron 98.0000036 magnetization
augmentation part 10.2458156 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1530
2.3940 0.9833 0.9833 0.2511
free energy = -0.214911057746E+03 energy without entropy= -0.214936789164E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 6) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.4636331E-07 (-0.2709799E-06)
number of electron 98.0000036 magnetization
augmentation part 10.2458156 magnetization
free energy = -0.214911057793E+03 energy without entropy= -0.214936784409E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.5423 2 -72.0193 3 -72.2703 4 -72.3728 5 -58.1307
6 -58.0976 7 -58.6006 8 -58.1064 9 -58.1947 10 -58.3477
11 -58.3921 12 -58.4644 13 -58.3919 14 -41.0723 15 -40.9069
16 -40.7122 17 -40.6946 18 -41.0202 19 -40.8770 20 -43.6181
21 -41.8667 22 -41.3819 23 -41.3337 24 -41.3238 25 -41.3892
26 -41.4387 27 -41.4738 28 -41.5566 29 -41.1919 30 -40.9482
31 -41.0110 32 -41.0437 33 -41.2684 34 -40.9718 35 -41.4477
36 -41.1042 37 -40.9634 38 -40.9570 39 -41.2614 40 -41.0545
41 -79.2522
E-fermi : -3.9635 XC(G=0): -1.3362 alpha+bet : -0.6947
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3790 2.00000
2 -25.1631 2.00000
3 -25.0467 2.00000
4 -24.9695 2.00000
5 -24.9443 2.00000
6 -22.8817 2.00000
7 -21.4875 2.00000
8 -21.4209 2.00000
9 -21.1769 2.00000
10 -19.1098 2.00000
11 -16.7819 2.00000
12 -16.6948 2.00000
13 -16.6313 2.00000
14 -16.4763 2.00000
15 -14.5862 2.00000
16 -14.5067 2.00000
17 -14.1162 2.00000
18 -13.8759 2.00000
19 -12.0473 2.00000
20 -11.2035 2.00000
21 -10.8980 2.00000
22 -10.7616 2.00000
23 -10.5321 2.00000
24 -10.3533 2.00000
25 -10.2396 2.00000
26 -10.1918 2.00000
27 -10.1087 2.00000
28 -10.0437 2.00000
29 -9.9135 2.00000
30 -9.8987 2.00000
31 -9.5753 2.00000
32 -9.0450 2.00000
33 -8.7635 2.00000
34 -8.6935 2.00000
35 -8.6774 2.00000
36 -8.5060 2.00000
37 -8.3105 2.00000
38 -8.1802 2.00000
39 -8.1177 2.00000
40 -8.0172 2.00000
41 -7.9536 2.00000
42 -7.8986 2.00000
43 -7.2016 2.00000
44 -6.8476 2.00000
45 -6.4073 2.00000
46 -6.0536 2.00000
47 -4.4051 2.00771
48 -4.1356 2.00794
49 -4.1252 1.98435
50 -1.0175 -0.00000
51 -0.3241 -0.00000
52 -0.1758 -0.00000
53 0.0896 -0.00000
54 0.2107 -0.00000
55 0.3198 -0.00000
56 0.4038 -0.00000
57 0.6045 -0.00000
58 0.6841 -0.00000
59 0.7615 -0.00000
60 0.8006 -0.00000
61 0.8455 -0.00000
62 0.8880 -0.00000
63 1.0515 -0.00000
64 1.0920 -0.00000
65 1.1034 -0.00000
66 1.1555 -0.00000
67 1.2326 -0.00000
68 1.3046 -0.00000
69 1.3384 -0.00000
70 1.4135 0.00000
71 1.4656 0.00000
72 1.5486 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-24.682 0.010 -0.005 0.029 0.016 7.378 -0.005 0.002
0.010 -24.701 0.017 0.004 -0.022 -0.005 7.387 -0.008
-0.005 0.017 -24.706 0.007 -0.008 0.002 -0.008 7.389
0.029 0.004 0.007 -24.682 0.011 -0.014 -0.002 -0.003
0.016 -0.022 -0.008 0.011 -24.679 -0.007 0.010 0.003
7.378 -0.005 0.002 -0.014 -0.007 2.500 0.002 -0.001
-0.005 7.387 -0.008 -0.002 0.010 0.002 2.496 0.003
0.002 -0.008 7.389 -0.003 0.003 -0.001 0.003 2.497
-0.014 -0.002 -0.003 7.379 -0.005 0.006 0.001 0.002
-0.007 0.010 0.003 -0.005 7.377 0.001 -0.005 -0.002
0.001 0.003 0.000 0.001 0.001 0.000 -0.002 0.003
-0.001 -0.007 0.001 -0.003 -0.003 0.000 0.005 -0.005
-0.001 -0.005 -0.001 0.000 -0.002 0.000 0.004 0.000
0.000 0.002 -0.006 -0.001 0.000 -0.002 -0.003 0.001
0.001 0.000 0.001 -0.005 -0.001 -0.000 -0.002 -0.002
-0.002 -0.009 -0.001 0.001 -0.003 0.000 0.006 0.000
0.001 0.003 -0.009 -0.001 0.001 -0.004 -0.004 0.001
0.001 0.001 0.002 -0.007 -0.003 0.000 -0.004 -0.004
total augmentation occupancy for first ion, spin component: 1
2.004 -0.000 -0.000 0.000 0.000 0.017 -0.001 -0.001 0.003 0.008 0.001 0.000 0.017 0.101 -0.088 -0.009
-0.000 2.004 0.000 -0.000 -0.000 -0.001 0.019 0.003 -0.002 0.000 0.005 0.005 -0.072 0.015 0.101 0.046
-0.000 0.000 2.003 0.001 -0.001 -0.001 0.003 0.013 0.004 -0.002 0.001 -0.003 0.037 0.088 0.080 -0.022
0.000 -0.000 0.001 2.004 0.000 0.003 -0.002 0.004 0.017 0.000 0.001 0.002 0.102 0.099 0.086 -0.061
0.000 -0.000 -0.001 0.000 2.003 0.008 0.000 -0.002 0.000 0.016 0.005 0.001 -0.040 0.078 -0.052 0.027
0.017 -0.001 -0.001 0.003 0.008 0.099 -0.010 0.002 0.017 0.065 0.007 -0.003 -0.016 0.287 -0.238 0.007
-0.001 0.019 0.003 -0.002 0.000 -0.010 0.104 0.012 -0.007 0.017 0.044 0.000 -0.371 0.064 0.285 0.125
-0.001 0.003 0.013 0.004 -0.002 0.002 0.012 0.057 0.016 0.005 -0.006 -0.008 0.092 0.093 0.271 -0.022
0.003 -0.002 0.004 0.017 0.000 0.017 -0.007 0.016 0.093 -0.000 0.023 -0.001 0.277 0.201 0.093 -0.081
0.008 0.000 -0.002 0.000 0.016 0.065 0.017 0.005 -0.000 0.104 0.020 -0.005 -0.156 0.236 -0.211 0.058
0.001 0.005 0.001 0.001 0.005 0.007 0.044 -0.006 0.023 0.020 1.717 0.093 -0.067 0.082 0.007 0.032
0.000 0.005 -0.003 0.002 0.001 -0.003 0.000 -0.008 -0.001 -0.005 0.093 0.012 -0.008 -0.040 -0.033 0.002
0.017 -0.072 0.037 0.102 -0.040 -0.016 -0.371 0.092 0.277 -0.156 -0.067 -0.008 3.961 0.336 -0.037 -1.306
0.101 0.015 0.088 0.099 0.078 0.287 0.064 0.093 0.201 0.236 0.082 -0.040 0.336 3.412 0.133 -0.095
-0.088 0.101 0.080 0.086 -0.052 -0.238 0.285 0.271 0.093 -0.211 0.007 -0.033 -0.037 0.133 3.897 0.040
-0.009 0.046 -0.022 -0.061 0.027 0.007 0.125 -0.022 -0.081 0.058 0.032 0.002 -1.306 -0.095 0.040 0.453
-0.061 -0.011 -0.052 -0.059 -0.048 -0.085 -0.023 -0.030 -0.056 -0.077 0.005 0.013 -0.095 -0.984 -0.031 0.027
0.053 -0.060 -0.048 -0.050 0.032 0.078 -0.083 -0.078 -0.020 0.071 0.027 0.011 0.040 -0.031 -1.202 -0.019
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.14920 12.14920 12.14920
Ewald 2353.17463 2350.42595 1852.36113 799.46617 -307.32451 -165.59495
Hartree 3599.78399 3741.36637 3271.41114 711.66347 -322.41526 -218.39072
E(xc) -383.58068 -384.14304 -384.23341 0.19827 0.10891 0.18166
Local -6998.78248 -7161.06512 -6187.84088 -1508.16388 634.95208 394.32868
n-local -109.22237 -112.22148 -113.77660 0.98499 2.56268 2.28566
augment 191.29304 192.99939 191.84627 -0.41249 -0.64820 -1.21878
Kinetic 1330.47758 1355.59824 1353.38300 -3.50936 -7.28761 -11.52974
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.7070858 -4.8904922 -4.7001528 0.2271642 -0.0519247 0.0618124
in kB -2.2345440 -2.3216106 -2.2312528 0.1078392 -0.0246496 0.0293435
external PRESSURE = -2.2624691 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.847E+00 -.298E+02 -.103E+03 0.912E+00 0.294E+02 0.107E+03 -.176E+01 0.372E+00 -.401E+01 0.310E-02 0.295E-02 -.619E-02
-.751E+02 -.117E+02 0.446E+02 0.869E+02 -.882E+01 -.435E+02 -.118E+02 0.205E+02 -.108E+01 0.366E-02 -.221E-02 -.403E-02
0.230E+03 0.753E+02 0.146E+02 -.225E+03 -.728E+02 -.303E+02 -.491E+01 -.247E+01 0.157E+02 0.116E-02 -.161E-03 -.582E-03
-.798E+02 0.201E+03 0.807E+02 0.725E+02 -.204E+03 -.678E+02 0.734E+01 0.298E+01 -.129E+02 -.456E-03 0.200E-02 -.163E-02
-.138E+03 -.165E+03 -.178E+02 0.139E+03 0.167E+03 0.183E+02 -.138E+01 -.220E+01 -.548E+00 -.115E-02 -.351E-03 -.962E-03
0.350E+02 -.618E+02 0.205E+03 -.360E+02 0.624E+02 -.207E+03 0.990E+00 -.595E+00 0.241E+01 0.206E-02 -.143E-02 -.117E-02
-.455E+02 -.895E+02 -.167E+03 0.457E+02 0.893E+02 0.167E+03 -.195E+00 0.170E+00 0.337E+00 0.744E-03 0.144E-02 0.473E-03
-.201E+03 -.101E+03 -.761E+02 0.201E+03 0.102E+03 0.760E+02 -.234E+00 -.246E+00 0.148E+00 -.293E-03 0.232E-02 0.511E-03
-.472E+02 0.812E+02 -.230E+03 0.473E+02 -.812E+02 0.230E+03 -.113E+00 -.364E-01 -.170E+00 0.134E-02 0.549E-03 0.113E-02
0.134E+03 0.239E+03 -.747E+02 -.134E+03 -.242E+03 0.756E+02 0.479E+00 0.299E+01 -.884E+00 -.817E-03 -.424E-03 -.899E-03
0.253E+03 -.913E+02 -.808E+02 -.256E+03 0.929E+02 0.819E+02 0.237E+01 -.162E+01 -.110E+01 0.741E-03 -.137E-03 0.405E-03
-.243E+03 0.126E+03 0.481E+02 0.246E+03 -.127E+03 -.488E+02 -.308E+01 0.493E+00 0.679E+00 0.536E-03 0.540E-03 -.837E-03
0.535E+02 0.153E+03 0.234E+03 -.546E+02 -.154E+03 -.237E+03 0.116E+01 0.104E+01 0.289E+01 -.142E-02 0.197E-02 -.830E-03
-.415E+02 -.245E+02 -.557E+02 0.431E+02 0.238E+02 0.610E+02 -.155E+01 0.689E+00 -.525E+01 -.231E-03 -.102E-05 -.332E-03
-.747E+02 -.222E+02 0.350E+02 0.793E+02 0.222E+02 -.380E+02 -.457E+01 0.642E-01 0.300E+01 -.415E-03 -.148E-03 -.983E-04
0.567E+01 -.806E+02 0.360E+01 -.774E+01 0.854E+02 -.403E+01 0.206E+01 -.478E+01 0.434E+00 0.111E-03 -.377E-03 -.171E-03
0.324E+02 -.668E+02 0.392E+02 -.346E+02 0.715E+02 -.401E+02 0.221E+01 -.466E+01 0.817E+00 0.490E-03 -.495E-03 -.147E-03
0.447E+02 0.259E+02 0.510E+02 -.485E+02 -.298E+02 -.520E+02 0.381E+01 0.389E+01 0.102E+01 0.564E-03 0.209E-03 -.585E-05
-.440E+02 -.249E+01 0.723E+02 0.480E+02 0.189E+01 -.760E+02 -.395E+01 0.607E+00 0.374E+01 -.503E-03 -.131E-03 0.543E-03
0.960E+02 -.247E+02 0.866E+02 -.102E+03 0.238E+02 -.918E+02 0.604E+01 0.989E+00 0.527E+01 0.194E-03 -.514E-04 -.424E-03
0.400E+02 -.199E+02 -.310E+02 -.453E+02 0.184E+02 0.356E+02 0.535E+01 0.143E+01 -.465E+01 0.137E-03 -.232E-03 -.192E-03
-.821E+02 0.286E+02 -.804E+00 0.855E+02 -.326E+02 -.768E+00 -.345E+01 0.394E+01 0.157E+01 0.117E-03 0.653E-04 -.637E-04
-.381E+02 -.603E+02 0.198E+02 0.380E+02 0.640E+02 -.239E+02 0.127E+00 -.371E+01 0.410E+01 -.257E-04 0.190E-03 -.366E-04
-.556E+02 -.443E+02 -.627E+02 0.579E+02 0.467E+02 0.670E+02 -.230E+01 -.240E+01 -.424E+01 -.133E-03 0.148E-03 -.834E-04
-.350E+02 -.108E+02 -.845E+02 0.375E+02 0.127E+02 0.889E+02 -.249E+01 -.188E+01 -.440E+01 0.930E-04 0.406E-04 0.112E-04
-.463E+02 0.696E+02 -.285E+02 0.490E+02 -.740E+02 0.270E+02 -.275E+01 0.446E+01 0.154E+01 0.174E-03 0.141E-04 0.140E-03
0.463E+02 0.301E+02 -.667E+02 -.513E+02 -.318E+02 0.683E+02 0.498E+01 0.165E+01 -.160E+01 0.158E-03 0.712E-04 0.255E-03
0.310E+02 -.756E+02 -.605E+02 -.341E+02 0.798E+02 0.622E+02 0.308E+01 -.420E+01 -.169E+01 0.240E-03 0.181E-03 0.203E-04
-.156E+02 0.851E+02 0.231E+01 0.199E+02 -.882E+02 -.407E+01 -.430E+01 0.313E+01 0.176E+01 0.981E-04 -.118E-03 -.197E-03
0.284E+02 0.449E+02 -.788E+02 -.288E+02 -.456E+02 0.840E+02 0.438E+00 0.651E+00 -.521E+01 -.120E-03 -.116E-03 0.675E-04
0.746E+02 0.585E+02 0.183E+02 -.791E+02 -.606E+02 -.205E+02 0.444E+01 0.209E+01 0.220E+01 0.442E-04 -.996E-04 -.334E-04
0.919E+02 0.510E+01 0.178E+02 -.966E+02 -.649E+01 -.200E+02 0.471E+01 0.138E+01 0.220E+01 -.170E-03 -.115E-03 -.630E-04
0.447E+02 -.767E+02 -.465E+00 -.438E+02 0.820E+02 -.925E+00 -.912E+00 -.532E+01 0.139E+01 0.196E-03 0.203E-03 0.214E-04
0.480E+02 -.105E+02 -.802E+02 -.487E+02 0.103E+02 0.854E+02 0.666E+00 0.181E+00 -.523E+01 0.206E-04 -.248E-05 0.219E-03
-.732E+02 0.143E+02 -.415E+02 0.755E+02 -.126E+02 0.462E+02 -.237E+01 -.167E+01 -.471E+01 0.981E-04 0.860E-04 -.127E-03
-.478E+02 0.837E+02 0.110E+02 0.489E+02 -.889E+02 -.114E+02 -.111E+01 0.525E+01 0.438E+00 0.132E-03 -.132E-04 -.398E-04
-.693E+02 -.747E+01 0.604E+02 0.718E+02 0.998E+01 -.644E+02 -.253E+01 -.250E+01 0.402E+01 -.322E-04 0.132E-03 -.174E-03
-.171E+02 -.205E+01 0.911E+02 0.191E+02 0.437E+01 -.955E+02 -.198E+01 -.230E+01 0.438E+01 -.124E-03 0.305E-03 -.511E-04
0.719E+02 0.227E+02 0.495E+02 -.774E+02 -.219E+02 -.494E+02 0.551E+01 -.887E+00 -.736E-01 0.404E-03 0.224E-03 -.285E-03
-.137E+01 0.882E+02 0.391E+02 0.205E+01 -.935E+02 -.397E+02 -.686E+00 0.530E+01 0.560E+00 -.113E-03 0.886E-04 -.131E-03
0.135E+03 -.352E+03 0.130E+03 -.112E+03 0.376E+03 -.115E+03 -.234E+02 -.238E+02 -.156E+02 0.650E-02 -.397E-03 0.215E-02
-----------------------------------------------------------------------------------------------
0.260E+02 0.104E+01 0.128E+02 0.327E-12 0.000E+00 0.142E-13 -.260E+02 -.104E+01 -.128E+02 0.171E-01 0.671E-02 -.138E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.61404 7.73721 8.03273 0.005557 0.001186 0.006420
9.47199 10.78411 5.60222 0.015075 -0.027519 -0.000627
5.71763 6.98047 8.26024 -0.003826 -0.006905 0.009567
8.48304 6.24308 6.93687 0.004590 -0.004148 -0.001561
10.35221 11.85915 6.01798 -0.008921 0.003035 -0.002050
8.93474 10.96092 4.26552 0.012086 0.007027 -0.005992
8.77558 8.43774 9.75770 -0.001840 -0.000574 0.001740
10.15778 8.97334 9.38353 -0.001944 -0.000809 0.001027
8.82295 7.36947 10.85152 0.005068 -0.002013 0.001770
5.54623 5.59442 8.66022 0.000199 -0.005461 -0.002566
4.65383 7.84419 8.74352 0.003160 0.002760 0.005251
9.91985 6.03027 6.93583 -0.006077 0.001723 0.000928
7.85383 5.77681 5.71307 -0.019227 0.006641 0.005508
10.65250 11.71614 7.06704 -0.002193 0.002299 -0.006529
11.27063 11.84755 5.40624 -0.004317 0.016723 0.002482
9.90773 12.87656 5.92323 -0.015095 -0.004696 0.002877
8.46486 11.95730 4.09633 -0.001664 -0.008303 0.005846
8.17552 10.18944 4.06948 0.018530 -0.007355 -0.008219
9.73459 10.84501 3.51426 0.000942 0.013662 -0.004426
6.42981 9.32836 6.44412 0.005764 -0.001245 -0.009476
8.70522 10.62368 6.26510 0.026818 -0.011674 -0.019851
10.83867 8.16838 9.06842 -0.002102 0.007729 -0.000330
10.11999 9.71129 8.56943 -0.004205 0.006553 0.002552
10.62113 9.46195 10.25907 -0.004446 0.001553 0.002798
9.33452 7.76178 11.74816 0.000313 0.004898 -0.001104
9.37840 6.47552 10.52733 0.008792 0.000315 0.006711
7.81850 7.04336 11.16133 0.004867 -0.002936 0.000327
8.14859 9.27984 10.09633 -0.002020 -0.007283 0.003211
6.39708 4.98791 8.31580 -0.007172 -0.008442 -0.002006
5.45520 5.46562 9.76134 -0.004652 -0.003416 -0.000142
4.62686 5.17099 8.21001 -0.009244 0.006137 -0.000339
3.68442 7.55351 8.29243 0.001267 -0.008148 0.004333
4.84658 8.89154 8.46633 -0.001096 -0.002375 0.000889
4.52029 7.80126 9.84694 0.003886 -0.002702 0.002534
10.37229 6.37334 7.87724 -0.003378 -0.003606 0.005330
10.14243 4.94867 6.84167 0.000014 0.003488 -0.009252
10.43979 6.54662 6.10190 -0.001426 0.011563 0.002634
8.26953 6.25802 4.80273 -0.010634 0.013717 -0.000708
6.76950 5.96319 5.73622 -0.002329 0.001776 0.007943
8.00258 4.68428 5.59999 -0.002373 0.004707 -0.006186
7.15818 9.47123 7.07522 0.003254 0.002122 -0.001315
-----------------------------------------------------------------------------------
total drift: 0.026025 0.008699 -0.000910
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -214.9110577929 eV
energy without entropy= -214.9367844086 energy(sigma->0) = -214.91963333
d Force = 0.8816892E-03[ 0.845E-03, 0.919E-03] d Energy = 0.8880203E-03-0.633E-05
d Force =-0.3168212E-01[-0.259E-01,-0.374E-01] d Ewald =-0.3168308E-01 0.966E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.315E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 12.4539
eigenvalue spectrum of G is 61.3024 61.3024 20.2167 20.2167 5.6111 5.6111 2.3848 2.0385 2.0385 1.3015
1.3015 0.8008 0.8008 1.0260 0.8555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.5042219E-03 (-0.1488076E-01)
number of electron 98.0000037 magnetization
augmentation part 10.2463343 magnetization
free energy = -0.214911561968E+03 energy without entropy= -0.214937273933E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 2) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1827775E-03 (-0.2453681E-03)
number of electron 98.0000037 magnetization
augmentation part 10.2462516 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9882
0.9882
free energy = -0.214911744746E+03 energy without entropy= -0.214937512577E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 3) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.5204785E-04 (-0.2136645E-04)
number of electron 98.0000037 magnetization
augmentation part 10.2464034 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8997
1.5098 0.2897
free energy = -0.214911796794E+03 energy without entropy= -0.214937489850E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 4) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.7908639E-04 (-0.1067482E-04)
number of electron 98.0000037 magnetization
augmentation part 10.2461716 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1902
2.3581 0.9612 0.2512
free energy = -0.214911717707E+03 energy without entropy= -0.214937439538E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 5) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2768885E-04 (-0.3135083E-05)
number of electron 98.0000037 magnetization
augmentation part 10.2462016 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2016
2.3425 1.2203 0.9923 0.2514
free energy = -0.214911745396E+03 energy without entropy= -0.214937443242E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 6) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.5648326E-07 (-0.3328988E-06)
number of electron 98.0000037 magnetization
augmentation part 10.2462016 magnetization
free energy = -0.214911745453E+03 energy without entropy= -0.214937444866E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.5422 2 -72.0191 3 -72.2692 4 -72.3733 5 -58.1300
6 -58.0967 7 -58.6011 8 -58.1064 9 -58.1952 10 -58.3473
11 -58.3898 12 -58.4647 13 -58.3922 14 -41.0786 15 -40.9106
16 -40.7118 17 -40.6957 18 -41.0260 19 -40.8839 20 -43.6182
21 -41.8669 22 -41.3812 23 -41.3360 24 -41.3240 25 -41.3914
26 -41.4378 27 -41.4746 28 -41.5569 29 -41.1929 30 -40.9484
31 -41.0093 32 -41.0420 33 -41.2651 34 -40.9701 35 -41.4489
36 -41.1047 37 -40.9641 38 -40.9571 39 -41.2643 40 -41.0536
41 -79.2529
E-fermi : -3.9621 XC(G=0): -1.3335 alpha+bet : -0.6947
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3794 2.00000
2 -25.1630 2.00000
3 -25.0466 2.00000
4 -24.9694 2.00000
5 -24.9441 2.00000
6 -22.8823 2.00000
7 -21.4874 2.00000
8 -21.4208 2.00000
9 -21.1768 2.00000
10 -19.1098 2.00000
11 -16.7845 2.00000
12 -16.6939 2.00000
13 -16.6327 2.00000
14 -16.4799 2.00000
15 -14.5859 2.00000
16 -14.5100 2.00000
17 -14.1158 2.00000
18 -13.8759 2.00000
19 -12.0475 2.00000
20 -11.2052 2.00000
21 -10.8985 2.00000
22 -10.7611 2.00000
23 -10.5324 2.00000
24 -10.3538 2.00000
25 -10.2390 2.00000
26 -10.1916 2.00000
27 -10.1098 2.00000
28 -10.0429 2.00000
29 -9.9145 2.00000
30 -9.9007 2.00000
31 -9.5765 2.00000
32 -9.0456 2.00000
33 -8.7645 2.00000
34 -8.6919 2.00000
35 -8.6781 2.00000
36 -8.5081 2.00000
37 -8.3125 2.00000
38 -8.1797 2.00000
39 -8.1189 2.00000
40 -8.0199 2.00000
41 -7.9556 2.00000
42 -7.9007 2.00000
43 -7.2002 2.00000
44 -6.8494 2.00000
45 -6.4059 2.00000
46 -6.0555 2.00000
47 -4.4045 2.00759
48 -4.1344 2.00839
49 -4.1236 1.98402
50 -1.0168 -0.00000
51 -0.3237 -0.00000
52 -0.1769 -0.00000
53 0.0897 -0.00000
54 0.2105 -0.00000
55 0.3204 -0.00000
56 0.4036 -0.00000
57 0.6047 -0.00000
58 0.6854 -0.00000
59 0.7627 -0.00000
60 0.8012 -0.00000
61 0.8486 -0.00000
62 0.8918 -0.00000
63 1.0527 -0.00000
64 1.0917 -0.00000
65 1.1041 -0.00000
66 1.1582 -0.00000
67 1.2341 -0.00000
68 1.3124 -0.00000
69 1.3393 -0.00000
70 1.4138 0.00000
71 1.4665 0.00000
72 1.5490 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-24.682 0.010 -0.005 0.029 0.016 7.378 -0.004 0.002
0.010 -24.701 0.017 0.004 -0.022 -0.004 7.387 -0.008
-0.005 0.017 -24.706 0.007 -0.008 0.002 -0.008 7.389
0.029 0.004 0.007 -24.682 0.011 -0.014 -0.002 -0.003
0.016 -0.022 -0.008 0.011 -24.679 -0.007 0.010 0.003
7.378 -0.004 0.002 -0.014 -0.007 2.500 0.002 -0.001
-0.004 7.387 -0.008 -0.002 0.010 0.002 2.496 0.003
0.002 -0.008 7.389 -0.003 0.003 -0.001 0.003 2.497
-0.014 -0.002 -0.003 7.379 -0.005 0.006 0.001 0.002
-0.007 0.010 0.003 -0.005 7.377 0.001 -0.005 -0.002
0.001 0.003 0.000 0.001 0.001 0.000 -0.002 0.003
-0.001 -0.007 0.001 -0.003 -0.003 0.000 0.005 -0.005
-0.001 -0.005 -0.001 0.000 -0.002 0.000 0.004 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 12.14920 12.14920 12.14920
Ewald 2352.11556 2349.97418 1854.48493 800.53246 -306.63898 -165.17699
Hartree 3599.42418 3740.83758 3272.87267 712.49881 -321.94474 -218.11677
E(xc) -383.59452 -384.15274 -384.24153 0.19915 0.10978 0.18201
Local -6997.50621 -7160.06666 -6191.27081 -1510.02450 633.81392 393.66020
n-local -109.26304 -112.23513 -113.79427 0.98649 2.57455 2.28649
augment 191.30454 192.99689 191.83696 -0.41184 -0.65161 -1.21983
Kinetic 1330.70372 1355.63140 1353.31910 -3.58896 -7.31694 -11.57397
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.6665634 -4.8652688 -4.6437653 0.1916179 -0.0540194 0.0411438
in kB -2.2153073 -2.3096366 -2.2044846 0.0909647 -0.0256441 0.0195317
external PRESSURE = -2.2431428 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.788E+00 -.295E+02 -.104E+03 0.967E+00 0.291E+02 0.108E+03 -.177E+01 0.378E+00 -.400E+01 0.597E-02 0.525E-02 -.578E-02
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0.310E+02 -.756E+02 -.605E+02 -.341E+02 0.798E+02 0.622E+02 0.308E+01 -.420E+01 -.169E+01 0.340E-03 0.195E-03 0.223E-04
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0.284E+02 0.450E+02 -.788E+02 -.288E+02 -.456E+02 0.840E+02 0.440E+00 0.655E+00 -.521E+01 -.669E-04 -.232E-03 0.182E-03
0.747E+02 0.584E+02 0.183E+02 -.791E+02 -.604E+02 -.205E+02 0.445E+01 0.207E+01 0.220E+01 -.119E-05 -.291E-03 -.443E-04
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0.447E+02 -.767E+02 -.384E+00 -.438E+02 0.820E+02 -.101E+01 -.910E+00 -.532E+01 0.140E+01 0.198E-03 0.278E-03 -.102E-04
0.480E+02 -.105E+02 -.802E+02 -.487E+02 0.104E+02 0.854E+02 0.665E+00 0.175E+00 -.523E+01 -.194E-05 0.285E-04 0.348E-03
-.731E+02 0.144E+02 -.416E+02 0.755E+02 -.128E+02 0.464E+02 -.236E+01 -.166E+01 -.471E+01 0.136E-03 0.146E-03 -.643E-04
-.477E+02 0.837E+02 0.111E+02 0.489E+02 -.889E+02 -.115E+02 -.110E+01 0.525E+01 0.445E+00 0.260E-03 -.768E-04 0.888E-04
-.693E+02 -.753E+01 0.603E+02 0.719E+02 0.100E+02 -.643E+02 -.254E+01 -.251E+01 0.401E+01 0.325E-04 0.275E-03 -.112E-03
-.169E+02 -.208E+01 0.912E+02 0.189E+02 0.440E+01 -.956E+02 -.197E+01 -.231E+01 0.439E+01 -.102E-03 0.380E-03 -.184E-03
0.719E+02 0.228E+02 0.494E+02 -.774E+02 -.220E+02 -.493E+02 0.552E+01 -.881E+00 -.855E-01 0.279E-03 0.207E-03 -.424E-03
-.140E+01 0.882E+02 0.392E+02 0.209E+01 -.935E+02 -.397E+02 -.689E+00 0.529E+01 0.563E+00 -.163E-03 -.587E-04 -.225E-03
0.135E+03 -.352E+03 0.130E+03 -.112E+03 0.376E+03 -.114E+03 -.232E+02 -.239E+02 -.158E+02 0.556E-02 -.157E-03 0.141E-03
-----------------------------------------------------------------------------------------------
0.259E+02 0.117E+01 0.129E+02 -.270E-12 0.000E+00 0.568E-13 -.259E+02 -.116E+01 -.129E+02 0.208E-01 0.711E-02 -.111E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.61508 7.73702 8.03329 -0.006547 0.003866 0.013710
9.47277 10.78258 5.60115 0.030987 -0.030525 0.003341
5.71834 6.98011 8.26077 0.003146 -0.009074 0.009094
8.48326 6.24422 6.93578 0.001942 -0.003479 0.000941
10.35133 11.85864 6.01851 -0.032758 0.007476 -0.017800
8.93536 10.95990 4.26479 0.004889 0.020195 0.009560
8.77675 8.43813 9.75803 -0.000854 0.001061 0.001421
10.15873 8.97454 9.38398 -0.000012 -0.007281 0.006160
8.82372 7.36952 10.85152 0.004390 -0.008762 -0.006178
5.54504 5.59406 8.66006 -0.007151 -0.004752 -0.008325
4.65487 7.84410 8.74375 -0.001076 0.008269 0.004211
9.91986 6.03106 6.93583 -0.006074 -0.004603 -0.000959
7.85242 5.77796 5.71290 -0.004277 -0.003019 0.003066
10.65065 11.71613 7.06724 0.002973 -0.002922 0.011028
11.26982 11.84958 5.40757 0.005803 0.014098 -0.004226
9.90454 12.87503 5.92371 -0.013305 -0.002759 0.003983
8.46397 11.95561 4.09711 -0.005568 -0.002046 0.004499
8.17749 10.18803 4.06827 0.006144 -0.020340 -0.012238
9.73418 10.84656 3.51309 0.019772 0.009296 -0.015758
6.43340 9.32663 6.44198 0.006830 0.000903 -0.007932
8.70680 10.61925 6.26417 0.023525 -0.009536 -0.019905
10.83997 8.17010 9.06817 -0.002628 0.007893 -0.000506
10.12050 9.71302 8.57064 -0.005026 0.009992 -0.001958
10.62211 9.46271 10.25978 -0.005043 0.001179 0.002826
9.33365 7.76124 11.74910 0.003532 0.007819 0.002623
9.37990 6.47580 10.52737 0.007128 0.004139 0.008604
7.81887 7.04285 11.15928 0.004358 -0.004383 0.003208
8.14966 9.28001 10.09699 -0.003512 -0.007455 0.001933
6.39427 4.98590 8.31499 -0.002152 -0.008344 -0.003392
5.45376 5.46453 9.76094 -0.003721 -0.002867 0.003474
4.62457 5.17284 8.20965 -0.005520 0.006553 0.001629
3.68537 7.55282 8.29323 0.000836 -0.008121 0.004623
4.84719 8.89124 8.46533 -0.000198 -0.003234 0.001623
4.52159 7.80233 9.84719 0.003752 -0.003191 0.004544
10.37074 6.37209 7.87864 -0.000652 -0.002233 0.007906
10.14234 4.94956 6.84030 0.000025 0.003209 -0.010266
10.44166 6.54876 6.10405 -0.002513 0.012726 -0.001093
8.26561 6.25961 4.80166 -0.008888 0.015053 0.000223
6.76823 5.96294 5.73835 -0.011586 0.004668 0.008108
8.00202 4.68549 5.59917 -0.002398 0.007842 -0.005841
7.15872 9.47108 7.07632 0.001427 0.002689 -0.005960
-----------------------------------------------------------------------------------
total drift: 0.021638 0.010096 -0.000276
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -214.9117454527 eV
energy without entropy= -214.9374448659 energy(sigma->0) = -214.92031192
d Force = 0.6823973E-03[ 0.605E-03, 0.760E-03] d Energy = 0.6876598E-03-0.526E-05
d Force =-0.6129539E+00[-0.607E+00,-0.619E+00] d Ewald =-0.6129548E+00 0.890E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.479E-03 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 11.5777
eigenvalue spectrum of G is 60.7144 60.7144 16.2473 16.2473 4.3132 3.1911 3.1911 2.1411 2.1411 0.8145
0.8145 0.9126 0.8760 0.6335 0.7141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.9007373E-03 (-0.3547223E-01)
number of electron 98.0000036 magnetization
augmentation part 10.2463415 magnetization
free energy = -0.214912646133E+03 energy without entropy= -0.214938319053E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 2) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.4178733E-03 (-0.5509102E-03)
number of electron 98.0000036 magnetization
augmentation part 10.2460620 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8569
0.8569
free energy = -0.214913064007E+03 energy without entropy= -0.214938836860E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 3) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.8199125E-04 (-0.6027395E-04)
number of electron 98.0000036 magnetization
augmentation part 10.2463455 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9567
1.6424 0.2710
free energy = -0.214913145998E+03 energy without entropy= -0.214938852254E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 4) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.1807417E-03 (-0.2407060E-04)
number of electron 98.0000036 magnetization
augmentation part 10.2459886 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2082
2.4040 0.9668 0.2537
free energy = -0.214912965256E+03 energy without entropy= -0.214938678218E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 5) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.6279741E-04 (-0.8226906E-05)
number of electron 98.0000036 magnetization
augmentation part 10.2460417 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1455
2.3767 0.2542 0.9755 0.9755
free energy = -0.214913028054E+03 energy without entropy= -0.214938718604E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 6) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.2116140E-06 (-0.7337183E-06)
number of electron 98.0000036 magnetization
augmentation part 10.2460417 magnetization
free energy = -0.214913028265E+03 energy without entropy= -0.214938711650E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.5419 2 -72.0216 3 -72.2689 4 -72.3721 5 -58.1319
6 -58.1000 7 -58.6012 8 -58.1067 9 -58.1949 10 -58.3470
11 -58.3891 12 -58.4647 13 -58.3919 14 -41.0758 15 -40.9124
16 -40.7125 17 -40.6978 18 -41.0269 19 -40.8819 20 -43.6196
21 -41.8647 22 -41.3817 23 -41.3339 24 -41.3247 25 -41.3904
26 -41.4399 27 -41.4731 28 -41.5569 29 -41.1903 30 -40.9469
31 -41.0089 32 -41.0413 33 -41.2657 34 -40.9690 35 -41.4459
36 -41.1064 37 -40.9625 38 -40.9567 39 -41.2614 40 -41.0551
41 -79.2541
E-fermi : -3.9616 XC(G=0): -1.3354 alpha+bet : -0.6947
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3794 2.00000
2 -25.1630 2.00000
3 -25.0463 2.00000
4 -24.9693 2.00000
5 -24.9437 2.00000
6 -22.8835 2.00000
7 -21.4885 2.00000
8 -21.4201 2.00000
9 -21.1769 2.00000
10 -19.1090 2.00000
11 -16.7840 2.00000
12 -16.6930 2.00000
13 -16.6327 2.00000
14 -16.4804 2.00000
15 -14.5857 2.00000
16 -14.5096 2.00000
17 -14.1153 2.00000
18 -13.8760 2.00000
19 -12.0471 2.00000
20 -11.2056 2.00000
21 -10.8978 2.00000
22 -10.7615 2.00000
23 -10.5321 2.00000
24 -10.3531 2.00000
25 -10.2387 2.00000
26 -10.1913 2.00000
27 -10.1093 2.00000
28 -10.0416 2.00000
29 -9.9153 2.00000
30 -9.9026 2.00000
31 -9.5768 2.00000
32 -9.0460 2.00000
33 -8.7649 2.00000
34 -8.6911 2.00000
35 -8.6782 2.00000
36 -8.5078 2.00000
37 -8.3108 2.00000
38 -8.1781 2.00000
39 -8.1181 2.00000
40 -8.0216 2.00000
41 -7.9563 2.00000
42 -7.9030 2.00000
43 -7.1995 2.00000
44 -6.8512 2.00000
45 -6.4054 2.00000
46 -6.0573 2.00000
47 -4.4045 2.00752
48 -4.1341 2.00886
49 -4.1229 1.98362
50 -1.0161 -0.00000
51 -0.3236 -0.00000
52 -0.1785 -0.00000
53 0.0898 -0.00000
54 0.2111 -0.00000
55 0.3204 -0.00000
56 0.4036 -0.00000
57 0.6055 -0.00000
58 0.6851 -0.00000
59 0.7620 -0.00000
60 0.8016 -0.00000
61 0.8462 -0.00000
62 0.8866 -0.00000
63 1.0532 -0.00000
64 1.0911 -0.00000
65 1.1044 -0.00000
66 1.1584 -0.00000
67 1.2329 -0.00000
68 1.3051 -0.00000
69 1.3390 -0.00000
70 1.4127 0.00000
71 1.4656 0.00000
72 1.5468 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-24.682 0.009 -0.005 0.029 0.016 7.378 -0.004 0.002
0.009 -24.700 0.017 0.004 -0.022 -0.004 7.387 -0.008
-0.005 0.017 -24.705 0.007 -0.007 0.002 -0.008 7.389
0.029 0.004 0.007 -24.682 0.011 -0.014 -0.002 -0.003
0.016 -0.022 -0.007 0.011 -24.679 -0.007 0.010 0.003
7.378 -0.004 0.002 -0.014 -0.007 2.500 0.002 -0.001
-0.004 7.387 -0.008 -0.002 0.010 0.002 2.496 0.003
0.002 -0.008 7.389 -0.003 0.003 -0.001 0.003 2.497
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total augmentation occupancy for first ion, spin component: 1
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0.000 -0.000 -0.001 0.000 2.003 0.008 0.000 -0.002 0.000 0.016 0.005 0.001 -0.040 0.078 -0.051 0.027
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------------------------ aborting loop because EDIFF is reached ----------------------------------------