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 21:33:39
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = 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 0.77 0.32 0.73
NPAR = 4
POTCAR: PAW_PBE Sn_d 06Sep2000
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 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 1.30 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 C 08Apr2002 :
energy of atom 2 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 4 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: 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 0.463 0.481 0.551- 26 1.85 25 1.86 24 1.91 27 2.38
2 0.592 0.590 0.423- 7 1.51 3 1.51 6 1.53
3 0.586 0.681 0.468- 9 1.08 8 1.10 2 1.51 4 1.52
4 0.658 0.685 0.540- 11 1.09 10 1.09 3 1.52 5 1.54
5 0.720 0.605 0.522- 13 1.09 12 1.09 6 1.53 4 1.54
6 0.691 0.567 0.432- 14 1.09 15 1.11 5 1.53 2 1.53
7 0.553 0.583 0.331- 18 1.09 17 1.09 16 1.11 2 1.51
8 0.600 0.731 0.417- 3 1.10
9 0.521 0.696 0.493- 3 1.08
10 0.693 0.748 0.537- 4 1.09
11 0.628 0.681 0.606- 4 1.09
12 0.791 0.624 0.522- 5 1.09
13 0.712 0.555 0.574- 5 1.09
14 0.707 0.497 0.424- 6 1.09
15 0.727 0.603 0.378- 6 1.11
16 0.590 0.630 0.286- 7 1.11
17 0.483 0.602 0.328- 7 1.09
18 0.560 0.517 0.302- 7 1.09
19 0.389 0.374 0.465- 24 1.02
20 0.330 0.502 0.663- 25 1.01
21 0.531 0.437 0.685- 26 0.98
22 0.382 0.508 0.436- 27 1.13
23 0.344 0.546 0.508- 27 0.98
24 0.441 0.364 0.508- 19 1.02 1 1.91
25 0.368 0.529 0.614- 20 1.01 1 1.86
26 0.548 0.482 0.641- 21 0.98 1 1.85
27 0.322 0.491 0.479- 23 0.98 22 1.13 1 2.38
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)
0.463022640 0.481418720 0.551111180
0.592401310 0.590465000 0.423372680
0.586296220 0.680886420 0.467670390
0.657955900 0.684978050 0.539620080
0.720417750 0.605242780 0.522126680
0.691169060 0.567349810 0.432313000
0.553416920 0.583357240 0.330915340
0.600006350 0.731173190 0.416525190
0.520556480 0.696150790 0.492551160
0.693185500 0.748381760 0.537054480
0.628497030 0.680618370 0.605722010
0.790714100 0.624233980 0.522285830
0.711549360 0.554973730 0.574025100
0.706729080 0.496741980 0.423911620
0.726779250 0.602737120 0.377587760
0.589562380 0.629862010 0.286306380
0.482823400 0.601589550 0.328087120
0.560061290 0.516664810 0.302360270
0.389306660 0.373894290 0.464741480
0.329827350 0.502495070 0.663037910
0.531380340 0.436536330 0.684550520
0.381592000 0.508357880 0.436074480
0.344225500 0.545829160 0.507768630
0.440981150 0.363692610 0.507567580
0.367580620 0.529114540 0.613866050
0.547874610 0.482297300 0.640944890
0.322051620 0.491346480 0.479097920
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
----------------------------------------------------------------------------------------
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= 56
number of dos NEDOS = 301 number of ions NIONS = 27
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 512000
max r-space proj IRMAX = 1721 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 6 16 4
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
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 12.01 1.00 16.00
Ionic Valenz
ZVAL = 14.00 4.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.41 0.77 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 78.0000 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 = 0.45E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 125.00 843.54
Fermi-wavevector in a.u.,A,eV,Ry = 0.466318 0.881212 2.958615 0.217452
Thomas-Fermi vector in A = 1.456112
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 17
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)
0.46302264 0.48141872 0.55111118
0.59240131 0.59046500 0.42337268
0.58629622 0.68088642 0.46767039
0.65795590 0.68497805 0.53962008
0.72041775 0.60524278 0.52212668
0.69116906 0.56734981 0.43231300
0.55341692 0.58335724 0.33091534
0.60000635 0.73117319 0.41652519
0.52055648 0.69615079 0.49255116
0.69318550 0.74838176 0.53705448
0.62849703 0.68061837 0.60572201
0.79071410 0.62423398 0.52228583
0.71154936 0.55497373 0.57402510
0.70672908 0.49674198 0.42391162
0.72677925 0.60273712 0.37758776
0.58956238 0.62986201 0.28630638
0.48282340 0.60158955 0.32808712
0.56006129 0.51666481 0.30236027
0.38930666 0.37389429 0.46474148
0.32982735 0.50249507 0.66303791
0.53138034 0.43653633 0.68455052
0.38159200 0.50835788 0.43607448
0.34422550 0.54582916 0.50776863
0.44098115 0.36369261 0.50756758
0.36758062 0.52911454 0.61386605
0.54787461 0.48229730 0.64094489
0.32205162 0.49134648 0.47909792
position of ions in cartesian coordinates (Angst):
6.94533960 7.22128080 8.26666770
8.88601965 8.85697500 6.35059020
8.79444330 10.21329630 7.01505585
9.86933850 10.27467075 8.09430120
10.80626625 9.07864170 7.83190020
10.36753590 8.51024715 6.48469500
8.30125380 8.75035860 4.96373010
9.00009525 10.96759785 6.24787785
7.80834720 10.44226185 7.38826740
10.39778250 11.22572640 8.05581720
9.42745545 10.20927555 9.08583015
11.86071150 9.36350970 7.83428745
10.67324040 8.32460595 8.61037650
10.60093620 7.45112970 6.35867430
10.90168875 9.04105680 5.66381640
8.84343570 9.44793015 4.29459570
7.24235100 9.02384325 4.92130680
8.40091935 7.74997215 4.53540405
5.83959990 5.60841435 6.97112220
4.94741025 7.53742605 9.94556865
7.97070510 6.54804495 10.26825780
5.72388000 7.62536820 6.54111720
5.16338250 8.18743740 7.61652945
6.61471725 5.45538915 7.61351370
5.51370930 7.93671810 9.20799075
8.21811915 7.23445950 9.61417335
4.83077430 7.37019720 7.18646880
--------------------------------------------------------------------------------------------------------
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 179032. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2935. kBytes
fftplans : 36847. kBytes
grid : 95027. kBytes
one-center: 419. kBytes
wavefun : 13804. 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 78.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1627
Maximum index for augmentation-charges 1662 (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 : 144
total energy-change (2. order) : 0.6331687E+03 (-0.2085634E+04)
number of electron 78.0000000 magnetization
augmentation part 78.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5382.49837600
-Hartree energ DENC = -9093.41828353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 284.77001683
PAW double counting = 3640.35666439 -3688.34086894
entropy T*S EENTRO = -0.05426765
eigenvalues EBANDS = -604.95979711
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 633.16874498 eV
energy without entropy = 633.22301263 energy(sigma->0) = 633.18683420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.5364472E+03 (-0.5020342E+03)
number of electron 78.0000000 magnetization
augmentation part 78.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5382.49837600
-Hartree energ DENC = -9093.41828353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 284.77001683
PAW double counting = 3640.35666439 -3688.34086894
entropy T*S EENTRO = 0.02846969
eigenvalues EBANDS = -1141.48970829
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 96.72157113 eV
energy without entropy = 96.69310145 energy(sigma->0) = 96.71208124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.2325002E+03 (-0.2304557E+03)
number of electron 78.0000000 magnetization
augmentation part 78.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5382.49837600
-Hartree energ DENC = -9093.41828353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 284.77001683
PAW double counting = 3640.35666439 -3688.34086894
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1373.97305697
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.77865142 eV
energy without entropy = -135.79024723 energy(sigma->0) = -135.78251669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.2170468E+02 (-0.2158743E+02)
number of electron 78.0000000 magnetization
augmentation part 78.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5382.49837600
-Hartree energ DENC = -9093.41828353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 284.77001683
PAW double counting = 3640.35666439 -3688.34086894
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1395.67774190
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -157.48333635 eV
energy without entropy = -157.49493216 energy(sigma->0) = -157.48720162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.6382238E+00 (-0.6377309E+00)
number of electron 78.0000032 magnetization
augmentation part 11.7917196 magnetization
Broyden mixing:
rms(total) = 0.22643E+01 rms(broyden)= 0.22625E+01
rms(prec ) = 0.26837E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5382.49837600
-Hartree energ DENC = -9093.41828353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 284.77001683
PAW double counting = 3640.35666439 -3688.34086894
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1396.31596571
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -158.12156016 eV
energy without entropy = -158.13315597 energy(sigma->0) = -158.12542543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.1613338E+02 (-0.5192166E+01)
number of electron 78.0000022 magnetization
augmentation part 10.9671491 magnetization
Broyden mixing:
rms(total) = 0.10481E+01 rms(broyden)= 0.10473E+01
rms(prec ) = 0.11728E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1068
1.1068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5382.49837600
-Hartree energ DENC = -9247.03220776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 293.16835212
PAW double counting = 4897.17395164 -4944.89354064
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1235.23161128
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.98817913 eV
energy without entropy = -141.99977495 energy(sigma->0) = -141.99204440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.1419944E+01 (-0.9567988E+00)
number of electron 78.0000021 magnetization
augmentation part 10.9023743 magnetization
Broyden mixing:
rms(total) = 0.65276E+00 rms(broyden)= 0.65260E+00
rms(prec ) = 0.72336E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2495
1.2495 1.2495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5382.49837600
-Hartree energ DENC = -9306.60134976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 295.86880778
PAW double counting = 5940.67565975 -5991.43588664
entropy T*S EENTRO = 0.01159593
eigenvalues EBANDS = -1173.90234290
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.56823486 eV
energy without entropy = -140.57983079 energy(sigma->0) = -140.57210017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) : 0.5078732E+00 (-0.3095837E+00)
number of electron 78.0000023 magnetization
augmentation part 10.9121011 magnetization
Broyden mixing:
rms(total) = 0.34313E+00 rms(broyden)= 0.34295E+00
rms(prec ) = 0.40183E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3382
2.2411 1.1236 0.6500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5382.49837600
-Hartree energ DENC = -9330.78666800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 296.99741084
PAW double counting = 6584.47745225 -6636.23247964
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1149.34295389
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.06036164 eV
energy without entropy = -140.07195745 energy(sigma->0) = -140.06422691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) : 0.2942825E+00 (-0.7260561E-01)
number of electron 78.0000023 magnetization
augmentation part 10.9156993 magnetization
Broyden mixing:
rms(total) = 0.78676E-01 rms(broyden)= 0.78608E-01
rms(prec ) = 0.11740E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3165
2.3607 1.1239 1.1239 0.6574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5382.49837600
-Hartree energ DENC = -9362.48107404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 298.40637671
PAW double counting = 7181.70493283 -7234.97648852
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1117.24670286
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.76607910 eV
energy without entropy = -139.77767491 energy(sigma->0) = -139.76994437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) : 0.3172672E-01 (-0.1313549E-01)
number of electron 78.0000022 magnetization
augmentation part 10.8947518 magnetization
Broyden mixing:
rms(total) = 0.49454E-01 rms(broyden)= 0.49401E-01
rms(prec ) = 0.79989E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2692
2.2369 1.5663 0.6550 0.9439 0.9439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5382.49837600
-Hartree energ DENC = -9375.42756417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 298.81370328
PAW double counting = 7269.62356686 -7322.79133086
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1104.77960427
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.73435237 eV
energy without entropy = -139.74594818 energy(sigma->0) = -139.73821764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) : 0.9601887E-02 (-0.2075759E-02)
number of electron 78.0000022 magnetization
augmentation part 10.8992947 magnetization
Broyden mixing:
rms(total) = 0.25131E-01 rms(broyden)= 0.25122E-01
rms(prec ) = 0.54926E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3308
2.1532 2.1532 0.6709 0.9144 1.0466 1.0466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5382.49837600
-Hartree energ DENC = -9381.36317364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 298.83551972
PAW double counting = 7246.63387227 -7299.65746899
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1099.00037665
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.72475048 eV
energy without entropy = -139.73634629 energy(sigma->0) = -139.72861575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) : 0.8015241E-02 (-0.7722770E-03)
number of electron 78.0000022 magnetization
augmentation part 10.9003952 magnetization
Broyden mixing:
rms(total) = 0.15427E-01 rms(broyden)= 0.15423E-01
rms(prec ) = 0.37650E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4537
2.6248 2.6248 1.1986 1.1986 0.6674 0.9309 0.9309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5382.49837600
-Hartree energ DENC = -9390.12473828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 298.95963428
PAW double counting = 7245.26735484 -7298.22185187
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1090.42401100
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.71673524 eV
energy without entropy = -139.72833105 energy(sigma->0) = -139.72060051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.1055388E-02 (-0.9067766E-03)
number of electron 78.0000022 magnetization
augmentation part 10.9000468 magnetization
Broyden mixing:
rms(total) = 0.10795E-01 rms(broyden)= 0.10790E-01
rms(prec ) = 0.21642E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5112
3.2558 2.4498 1.4237 0.6682 1.2446 1.1076 0.9700 0.9700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5382.49837600
-Hartree energ DENC = -9400.63426527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.08376374
PAW double counting = 7225.35409100 -7278.19351168
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1080.15263443
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.71567986 eV
energy without entropy = -139.72727567 energy(sigma->0) = -139.71954513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.6757547E-02 (-0.4570440E-03)
number of electron 78.0000022 magnetization
augmentation part 10.8980977 magnetization
Broyden mixing:
rms(total) = 0.70085E-02 rms(broyden)= 0.70028E-02
rms(prec ) = 0.13224E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6472
4.3507 2.5124 1.9383 1.3595 0.6692 1.0055 1.0055 0.9921 0.9921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5382.49837600
-Hartree energ DENC = -9406.31259023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.15583302
PAW double counting = 7224.76463472 -7277.58767198
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1074.56951973
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.72243740 eV
energy without entropy = -139.73403321 energy(sigma->0) = -139.72630267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.6807355E-02 (-0.1342227E-03)
number of electron 78.0000022 magnetization
augmentation part 10.8982578 magnetization
Broyden mixing:
rms(total) = 0.40522E-02 rms(broyden)= 0.40503E-02
rms(prec ) = 0.76184E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7270
5.1852 2.4022 2.4022 1.5096 0.6692 1.0871 1.0338 1.0338 0.9734 0.9734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5382.49837600
-Hartree energ DENC = -9408.82199538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.15406010
PAW double counting = 7218.68218204 -7271.47863218
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1072.09173614
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.72924476 eV
energy without entropy = -139.74084057 energy(sigma->0) = -139.73311003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.6647770E-02 (-0.6698707E-04)
number of electron 78.0000022 magnetization
augmentation part 10.8985098 magnetization
Broyden mixing:
rms(total) = 0.26363E-02 rms(broyden)= 0.26354E-02
rms(prec ) = 0.47482E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8322
6.0742 2.9281 2.0866 2.0866 0.6692 1.0373 1.0373 1.1663 1.1663 0.9511
0.9511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5382.49837600
-Hartree energ DENC = -9409.82269414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.14878757
PAW double counting = 7222.54354482 -7275.35417031
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1071.07823726
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.73589253 eV
energy without entropy = -139.74748834 energy(sigma->0) = -139.73975780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.5084722E-02 (-0.5727666E-04)
number of electron 78.0000022 magnetization
augmentation part 10.8986971 magnetization
Broyden mixing:
rms(total) = 0.18247E-02 rms(broyden)= 0.18234E-02
rms(prec ) = 0.28953E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8761
6.7441 3.2165 2.2342 2.0690 1.5169 0.6693 1.0123 1.0123 1.0032 1.0032
1.0160 1.0160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5382.49837600
-Hartree energ DENC = -9410.02534584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.13290115
PAW double counting = 7222.34237100 -7275.15481359
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1070.86296675
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.74097725 eV
energy without entropy = -139.75257306 energy(sigma->0) = -139.74484252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1779869E-02 (-0.1448303E-04)
number of electron 78.0000022 magnetization
augmentation part 10.8984189 magnetization
Broyden mixing:
rms(total) = 0.10420E-02 rms(broyden)= 0.10409E-02
rms(prec ) = 0.17219E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9041
7.2779 3.5917 2.1934 2.0043 1.5908 0.6693 1.1435 1.1435 1.1499 0.9924
0.9924 1.0020 1.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5382.49837600
-Hartree energ DENC = -9410.22491797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.13317550
PAW double counting = 7223.05067287 -7275.86460059
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1070.66396373
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.74275712 eV
energy without entropy = -139.75435293 energy(sigma->0) = -139.74662239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) :-0.1006400E-02 (-0.8406621E-05)
number of electron 78.0000022 magnetization
augmentation part 10.8984746 magnetization
Broyden mixing:
rms(total) = 0.72772E-03 rms(broyden)= 0.72708E-03
rms(prec ) = 0.11365E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9821
7.8300 4.2670 2.4410 2.4410 1.4976 1.4976 0.6693 1.0304 1.0304 0.9577
1.0705 1.0705 0.9733 0.9733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5382.49837600
-Hartree energ DENC = -9410.20180901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.12963047
PAW double counting = 7222.82592732 -7275.63948739
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1070.68490170
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.74376352 eV
energy without entropy = -139.75535933 energy(sigma->0) = -139.74762879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.5924027E-03 (-0.4094256E-05)
number of electron 78.0000022 magnetization
augmentation part 10.8984308 magnetization
Broyden mixing:
rms(total) = 0.42563E-03 rms(broyden)= 0.42544E-03
rms(prec ) = 0.66690E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9835
8.0328 4.6314 2.5185 2.5185 1.6022 1.6022 0.6693 1.1107 1.1107 0.9516
0.9516 1.0010 1.0010 1.0253 1.0253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5382.49837600
-Hartree energ DENC = -9410.21735619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.12892807
PAW double counting = 7223.00347523 -7275.81672231
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1070.66955751
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.74435592 eV
energy without entropy = -139.75595173 energy(sigma->0) = -139.74822119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.2084755E-03 (-0.9823995E-06)
number of electron 78.0000022 magnetization
augmentation part 10.8983891 magnetization
Broyden mixing:
rms(total) = 0.25569E-03 rms(broyden)= 0.25527E-03
rms(prec ) = 0.42698E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0463
8.1430 5.2985 2.8503 2.3464 2.2716 1.5139 1.5139 0.6693 1.0651 1.0651
0.9507 0.9507 1.0541 1.0541 0.9970 0.9970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5382.49837600
-Hartree energ DENC = -9410.22582127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.12885023
PAW double counting = 7222.74644976 -7275.55908031
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1070.66183960
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.74456440 eV
energy without entropy = -139.75616021 energy(sigma->0) = -139.74842967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.1544816E-03 (-0.6741104E-06)
number of electron 78.0000022 magnetization
augmentation part 10.8983941 magnetization
Broyden mixing:
rms(total) = 0.17058E-03 rms(broyden)= 0.17049E-03
rms(prec ) = 0.25530E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0139
8.3125 5.4265 3.0521 2.4603 2.0976 1.6106 1.4503 1.0896 1.0896 0.6693
1.0275 1.0275 1.0174 1.0174 0.9297 0.9795 0.9795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5382.49837600
-Hartree energ DENC = -9410.24605193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.12906349
PAW double counting = 7222.67569925 -7275.48848750
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1070.64181899
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.74471888 eV
energy without entropy = -139.75631469 energy(sigma->0) = -139.74858415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.3570281E-04 (-0.1260708E-06)
number of electron 78.0000022 magnetization
augmentation part 10.8983970 magnetization
Broyden mixing:
rms(total) = 0.83358E-04 rms(broyden)= 0.83268E-04
rms(prec ) = 0.15418E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0733
8.4014 5.8479 3.4326 2.5833 2.2666 1.6569 1.6569 1.5094 1.1118 1.1118
0.6693 1.0574 1.0574 0.9968 0.9968 1.0456 0.9587 0.9587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5382.49837600
-Hartree energ DENC = -9410.24918719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.12889035
PAW double counting = 7222.63007448 -7275.44277227
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1070.63863675
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.74475458 eV
energy without entropy = -139.75635039 energy(sigma->0) = -139.74861985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.3805133E-04 (-0.2001431E-06)
number of electron 78.0000022 magnetization
augmentation part 10.8983946 magnetization
Broyden mixing:
rms(total) = 0.95131E-04 rms(broyden)= 0.95039E-04
rms(prec ) = 0.12395E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0544
8.5391 5.9791 3.7713 2.5938 2.3108 1.7600 1.7600 1.1930 1.1930 0.6693
1.0858 1.0858 1.1763 0.9976 0.9976 1.0324 1.0324 0.9277 0.9277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5382.49837600
-Hartree energ DENC = -9410.25693465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.12886387
PAW double counting = 7222.63769995 -7275.45050624
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1070.63079236
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.74479263 eV
energy without entropy = -139.75638844 energy(sigma->0) = -139.74865790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.5366020E-05 (-0.3355951E-07)
number of electron 78.0000022 magnetization
augmentation part 10.8983946 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5382.49837600
-Hartree energ DENC = -9410.25914441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.12884974
PAW double counting = 7222.62760863 -7275.44043754
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1070.62855122
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.74479800 eV
energy without entropy = -139.75639381 energy(sigma->0) = -139.74866327
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-110.6262 2 -59.4272 3 -58.3349 4 -58.0107 5 -57.9953
6 -58.4549 7 -58.5028 8 -41.7456 9 -41.7328 10 -41.3240
11 -41.1970 12 -41.2912 13 -41.0550 14 -41.6487 15 -41.7818
16 -41.8561 17 -41.8463 18 -41.7794 19 -43.3006 20 -43.7159
21 -43.9599 22 -44.0155 23 -44.9171 24 -79.3729 25 -79.5645
26 -79.6168 27 -80.8509
E-fermi : -4.7524 XC(G=0): -0.9840 alpha+bet : -0.5049
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.3156 2.00000
2 -26.2062 2.00000
3 -25.7084 2.00000
4 -25.2790 2.00000
5 -25.1325 2.00000
6 -24.9492 2.00000
7 -23.5920 2.00000
8 -22.4742 2.00000
9 -22.3471 2.00000
10 -20.8739 2.00000
11 -18.4041 2.00000
12 -17.5077 2.00000
13 -16.0864 2.00000
14 -13.6963 2.00000
15 -13.1562 2.00000
16 -12.9872 2.00000
17 -11.8718 2.00000
18 -11.5950 2.00000
19 -11.3213 2.00000
20 -11.2323 2.00000
21 -10.8532 2.00000
22 -10.4499 2.00000
23 -10.2025 2.00000
24 -10.1031 2.00000
25 -9.7890 2.00000
26 -9.0153 2.00000
27 -8.7671 2.00000
28 -8.2483 2.00000
29 -8.1442 2.00000
30 -8.0799 2.00000
31 -7.9161 2.00000
32 -7.7211 2.00000
33 -7.4941 2.00000
34 -7.1495 2.00000
35 -6.8153 2.00000
36 -6.5872 2.00000
37 -6.4268 2.00000
38 -5.8947 2.00000
39 -4.9208 2.00000
40 -3.2227 -0.00000
41 -0.7415 -0.00000
42 -0.5256 -0.00000
43 -0.1561 -0.00000
44 -0.1089 -0.00000
45 0.3162 -0.00000
46 0.4141 -0.00000
47 0.5262 -0.00000
48 0.5645 -0.00000
49 0.6162 0.00000
50 0.7768 0.00000
51 0.8271 0.00000
52 1.0136 0.00000
53 1.0394 0.00000
54 1.1231 0.00000
55 1.2096 0.00000
56 1.2707 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-24.774 -0.004 -0.017 0.055 -0.003 7.427 0.002 0.008
-0.004 -24.757 0.033 0.013 -0.059 0.002 7.419 -0.016
-0.017 0.033 -24.737 -0.002 -0.019 0.008 -0.016 7.409
0.055 0.013 -0.002 -24.721 0.000 -0.026 -0.006 0.001
-0.003 -0.059 -0.019 0.000 -24.764 0.001 0.028 0.009
7.427 0.002 0.008 -0.026 0.001 2.494 0.001 -0.001
0.002 7.419 -0.016 -0.006 0.028 0.001 2.496 0.005
0.008 -0.016 7.409 0.001 0.009 -0.001 0.005 2.501
-0.026 -0.006 0.001 7.402 0.000 0.012 0.000 0.002
0.001 0.028 0.009 0.000 7.422 -0.001 -0.011 -0.004
-0.001 0.002 0.001 0.001 0.001 -0.010 -0.008 -0.002
-0.001 -0.009 -0.004 -0.001 -0.002 0.014 0.014 0.004
-0.007 -0.002 -0.002 -0.000 -0.003 -0.007 0.009 -0.000
-0.000 0.003 -0.002 -0.006 0.000 0.001 -0.005 0.009
0.003 -0.000 0.004 -0.002 -0.007 -0.001 0.001 0.003
-0.011 -0.004 -0.002 -0.001 -0.004 -0.011 0.016 -0.000
-0.001 0.006 -0.004 -0.010 0.001 0.001 -0.008 0.015
0.006 -0.001 0.007 -0.002 -0.010 -0.001 0.001 0.005
total augmentation occupancy for first ion, spin component: 1
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0.001 2.008 -0.001 -0.002 -0.000 0.002 0.027 -0.003 -0.007 -0.004 0.003 0.012 -0.092 0.019 -0.077 0.054
0.001 -0.001 2.008 0.002 0.001 0.002 -0.003 0.023 0.009 0.005 0.004 0.002 0.057 0.037 0.041 -0.036
0.001 -0.002 0.002 2.012 0.001 0.008 -0.007 0.009 0.049 0.003 0.006 0.004 -0.075 0.102 0.206 0.044
-0.001 -0.000 0.001 0.001 2.009 -0.009 -0.004 0.005 0.003 0.033 0.003 0.005 0.138 0.149 0.057 -0.083
0.025 0.002 0.002 0.008 -0.009 0.109 -0.002 0.007 0.055 -0.048 -0.025 -0.012 -0.284 -0.191 0.212 0.107
0.002 0.027 -0.003 -0.007 -0.004 -0.002 0.117 -0.008 -0.029 -0.047 0.060 0.021 -0.151 0.015 -0.211 0.038
0.002 -0.003 0.023 0.009 0.005 0.007 -0.008 0.086 0.037 0.014 0.019 -0.005 0.167 0.197 0.242 -0.051
0.008 -0.007 0.009 0.049 0.003 0.055 -0.029 0.037 0.243 0.024 0.040 0.013 -0.228 0.095 0.722 0.069
-0.009 -0.004 0.005 0.003 0.033 -0.048 -0.047 0.014 0.024 0.163 0.022 0.010 0.457 0.416 -0.022 -0.169
-0.005 0.003 0.004 0.006 0.003 -0.025 0.060 0.019 0.040 0.022 1.778 0.120 -0.159 0.389 -0.100 0.100
-0.002 0.012 0.002 0.004 0.005 -0.012 0.021 -0.005 0.013 0.010 0.120 0.021 -0.047 0.131 -0.063 0.014
-0.027 -0.092 0.057 -0.075 0.138 -0.284 -0.151 0.167 -0.228 0.457 -0.159 -0.047 4.358 1.312 -0.545 -1.491
-0.073 0.019 0.037 0.102 0.149 -0.191 0.015 0.197 0.095 0.416 0.389 0.131 1.312 4.830 0.659 -0.565
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0.010 0.054 -0.036 0.044 -0.083 0.107 0.038 -0.051 0.069 -0.169 0.100 0.014 -1.491 -0.565 0.257 0.549
0.043 -0.011 -0.020 -0.064 -0.085 0.068 0.000 -0.068 -0.021 -0.142 -0.228 -0.048 -0.564 -1.625 -0.297 0.228
-0.032 0.045 -0.021 -0.118 -0.037 -0.089 0.068 -0.086 -0.253 0.008 0.067 0.023 0.255 -0.294 -1.974 -0.109
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.73819 7.73819 7.73819
Ewald 2868.25793 1015.85305 1498.38358 650.34795 66.91564 233.70323
Hartree 4094.87714 2508.56327 2806.82399 629.50159 -16.08622 99.26202
E(xc) -330.64497 -331.36596 -330.64104 0.05169 0.19075 0.38095
Local -7901.06785 -4465.49569 -5238.80380 -1265.58612 -65.06577 -340.19767
n-local -95.68504 -100.08101 -94.49237 -1.14305 4.61216 2.02028
augment 208.00591 208.47023 207.02023 -0.61473 0.74228 0.02949
Kinetic 1150.87277 1159.83700 1152.01626 -19.80571 14.61088 13.36252
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.3540858 3.5190894 8.0450398 -7.2483696 5.9197123 8.5608180
in kB 1.1175298 1.6705793 3.8191349 -3.4409403 2.8102011 4.0639848
external PRESSURE = 2.2024147 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 0.622E+02 0.278E+02 0.106E+03 -.621E+02 -.307E+02 -.267E+01 0.444E+00 -.617E+00 -.284E-03 0.189E-03 0.177E-03
0.136E+02 0.265E+02 0.865E+02 -.137E+02 -.267E+02 -.860E+02 0.117E+00 0.582E+00 -.807E+00 0.115E-03 0.782E-04 0.220E-03
0.524E+02 -.211E+03 0.318E+02 -.526E+02 0.211E+03 -.308E+02 -.108E-01 -.103E+00 -.937E+00 0.235E-03 -.171E-03 0.860E-04
-.858E+02 -.184E+03 -.123E+03 0.862E+02 0.184E+03 0.123E+03 -.293E+00 0.115E+00 -.614E+00 0.476E-04 -.227E-03 -.162E-03
-.217E+03 0.516E+00 -.853E+02 0.217E+03 -.649E+00 0.863E+02 -.211E+00 0.847E-01 -.865E+00 -.288E-03 0.170E-03 -.297E-04
-.185E+03 0.802E+02 0.116E+03 0.185E+03 -.810E+02 -.115E+03 -.674E+00 0.421E+00 -.814E+00 -.139E-03 0.166E-03 0.179E-03
0.361E+02 -.860E+01 0.223E+03 -.364E+02 0.823E+01 -.223E+03 0.653E-01 0.154E+00 0.197E+00 -.376E-04 -.483E-04 0.316E-06
-.785E+01 -.837E+02 0.528E+02 0.894E+01 0.878E+02 -.570E+02 -.977E+00 -.384E+01 0.377E+01 0.179E-04 -.256E-04 0.906E-05
0.628E+02 -.597E+02 -.166E+02 -.687E+02 0.611E+02 0.188E+02 0.533E+01 -.124E+01 -.204E+01 0.130E-04 -.176E-04 0.692E-05
-.453E+02 -.844E+02 -.133E+02 0.482E+02 0.897E+02 0.132E+02 -.274E+01 -.495E+01 0.131E+00 -.161E-04 -.665E-04 -.127E-04
0.707E+01 -.326E+02 -.814E+02 -.951E+01 0.322E+02 0.870E+02 0.231E+01 0.338E+00 -.524E+01 0.149E-04 -.267E-04 -.413E-04
-.917E+02 -.187E+02 -.104E+02 0.973E+02 0.202E+02 0.105E+02 -.542E+01 -.144E+01 -.741E-01 -.968E-04 0.146E-04 -.351E-05
-.386E+02 0.428E+02 -.610E+02 0.379E+02 -.469E+02 0.653E+02 0.706E+00 0.393E+01 -.409E+01 -.403E-04 0.326E-04 -.203E-04
-.476E+02 0.753E+02 0.256E+02 0.489E+02 -.811E+02 -.263E+02 -.121E+01 0.548E+01 0.626E+00 -.195E-04 -.340E-04 -.582E-05
-.650E+02 -.233E+02 0.678E+02 0.674E+02 0.257E+02 -.716E+02 -.260E+01 -.242E+01 0.381E+01 -.138E-04 0.196E-04 0.239E-05
-.242E+02 -.424E+02 0.764E+02 0.268E+02 0.457E+02 -.796E+02 -.254E+01 -.331E+01 0.325E+01 0.857E-05 0.245E-04 -.299E-04
0.640E+02 -.246E+02 0.469E+02 -.695E+02 0.261E+02 -.471E+02 0.538E+01 -.138E+01 0.272E+00 -.678E-04 0.126E-04 -.233E-04
-.471E+01 0.573E+02 0.652E+02 0.526E+01 -.626E+02 -.675E+02 -.487E+00 0.515E+01 0.222E+01 -.169E-05 -.753E-04 -.322E-04
0.776E+02 0.539E+02 0.795E+02 -.817E+02 -.537E+02 -.827E+02 0.535E+01 -.853E+00 0.441E+01 -.300E-04 0.205E-04 -.609E-04
0.853E+02 0.261E+02 -.102E+03 -.882E+02 -.281E+02 0.106E+03 0.401E+01 0.261E+01 -.510E+01 0.450E-04 0.320E-04 0.112E-04
-.413E+01 0.811E+02 -.111E+03 0.274E+01 -.864E+02 0.117E+03 0.178E+01 0.547E+01 -.540E+01 0.742E-05 -.371E-04 0.591E-04
-.330E+01 -.227E+02 0.963E+02 0.369E+01 0.223E+02 -.991E+02 -.333E+01 -.104E+01 0.277E+01 -.213E-04 -.213E-04 0.102E-04
0.423E+02 -.102E+03 0.312E+01 -.424E+02 0.109E+03 0.181E+01 -.246E+01 -.669E+01 -.353E+01 0.113E-04 -.558E-04 -.126E-04
0.215E+02 0.504E+03 0.998E+02 -.647E-01 -.533E+03 -.877E+02 -.227E+02 0.266E+02 -.138E+02 0.364E-04 0.609E-04 -.566E-04
0.339E+03 -.201E+03 -.331E+03 -.340E+03 0.225E+03 0.321E+03 -.198E+01 -.226E+02 0.154E+02 0.871E-04 0.505E-04 0.158E-03
-.294E+03 0.418E+02 -.373E+03 0.324E+03 -.142E+02 0.368E+03 -.269E+02 -.283E+02 0.712E+01 -.157E-04 -.126E-03 0.255E-03
0.431E+03 0.416E+02 0.213E+03 -.462E+03 -.717E+02 -.214E+03 0.338E+02 0.315E+02 -.522E+01 0.269E-03 -.185E-04 -.227E-04
-----------------------------------------------------------------------------------------------
0.183E+02 -.468E+01 0.512E+01 0.000E+00 0.426E-13 -.853E-13 -.183E+02 0.470E+01 -.513E+01 -.163E-03 -.794E-04 0.662E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.94534 7.22128 8.26667 3.287725 0.491935 -3.549992
8.88602 8.85698 6.35059 0.032259 0.378527 -0.295570
8.79444 10.21330 7.01506 -0.209780 -0.244609 0.099491
9.86934 10.27467 8.09430 0.123110 -0.065308 0.141628
10.80627 9.07864 7.83190 0.016895 -0.048649 0.074073
10.36754 8.51025 6.48470 -0.513944 -0.321088 0.257653
8.30125 8.75036 4.96373 -0.163919 -0.223342 0.287879
9.00010 10.96760 6.24788 0.106806 0.250608 -0.450792
7.80835 10.44226 7.38827 -0.572208 0.215158 0.174015
10.39778 11.22573 8.05582 0.201549 0.302617 -0.024331
9.42746 10.20928 9.08583 -0.131921 -0.074052 0.366925
11.86071 9.36351 7.83429 0.225473 0.053872 -0.018396
10.67324 8.32461 8.61038 -0.040407 -0.181019 0.171831
10.60094 7.45113 6.35867 0.027597 -0.283707 -0.062348
10.90169 9.04106 5.66382 -0.228061 -0.021266 -0.059837
8.84344 9.44793 4.29460 0.068647 0.017035 0.020705
7.24235 9.02384 4.92131 -0.134839 0.110980 0.024999
8.40092 7.74997 4.53540 0.060538 -0.217960 -0.050378
5.83960 5.60841 6.97112 1.271985 -0.699583 1.267018
4.94741 7.53743 9.94557 1.147161 0.675922 -1.303981
7.97071 6.54804 10.26826 0.388371 0.207293 0.192948
5.72388 7.62537 6.54112 -2.929266 -1.447418 -0.042160
5.16338 8.18744 7.61653 -2.491713 0.777043 1.398209
6.61472 5.45539 7.61351 -1.293456 -2.048721 -1.687945
5.51371 7.93672 9.20799 -3.245597 1.765294 5.451722
8.21812 7.23446 9.61417 2.609415 -0.728022 3.002391
4.83077 7.37020 7.18647 2.387579 1.358460 -5.385759
-----------------------------------------------------------------------------------
total drift: -0.008996 0.017612 -0.014959
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -139.7447979974 eV
energy without entropy= -139.7563938081 energy(sigma->0) = -139.74866327
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.761E+01 g(Stress)= 0.000E+00
Reset! Starting new Quasi-Newton update for ions
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 1) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) : 0.1533447E+02 (-0.1797464E+03)
number of electron 77.9999935 magnetization
augmentation part 11.0760478 magnetization
free energy = -0.124410321746E+03 energy without entropy= -0.124421917557E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.1259485E+02 (-0.1328291E+02)
number of electron 77.9999931 magnetization
augmentation part 11.3258248 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4894
0.4894
free energy = -0.137005172183E+03 energy without entropy= -0.137016767994E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) : 0.1001617E+01 (-0.3964665E+00)
number of electron 77.9999934 magnetization
augmentation part 11.2327343 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0457
1.0457 1.0457
free energy = -0.136003555516E+03 energy without entropy= -0.136015151327E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.7911314E+00 (-0.4023549E+00)
number of electron 77.9999940 magnetization
augmentation part 11.0298900 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9320
1.0768 1.0768 0.6424
free energy = -0.135212424122E+03 energy without entropy= -0.135236831398E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) : 0.5028260E-02 (-0.4625134E-01)
number of electron 77.9999939 magnetization
augmentation part 11.0238718 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1139
1.8668 0.8840 0.8840 0.8207
free energy = -0.135207395862E+03 energy without entropy= -0.135231467399E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) : 0.1595480E-01 (-0.9890064E-02)
number of electron 77.9999939 magnetization
augmentation part 11.0175155 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1636
2.1184 0.9845 0.9845 1.0395 0.6911
free energy = -0.135191441065E+03 energy without entropy= -0.135217083283E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.2318420E-02 (-0.1662905E-01)
number of electron 77.9999937 magnetization
augmentation part 11.0505735 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0731
2.0642 1.2330 0.9417 0.9417 0.8408 0.4169
free energy = -0.135193759485E+03 energy without entropy= -0.135218898657E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.6510336E-02 (-0.7382391E-02)
number of electron 77.9999938 magnetization
augmentation part 11.0336312 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0687
2.0598 1.5057 0.9999 0.9999 0.9079 0.6990 0.3084
free energy = -0.135187249149E+03 energy without entropy= -0.135212380136E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.2532984E-02 (-0.3291426E-03)
number of electron 77.9999939 magnetization
augmentation part 11.0308010 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1628
2.4590 1.5539 0.9817 0.9817 1.0864 1.0864 0.8048 0.3483
free energy = -0.135189782133E+03 energy without entropy= -0.135215201796E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.2696364E-02 (-0.4027253E-03)
number of electron 77.9999938 magnetization
augmentation part 11.0352743 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1439
2.5953 1.8603 0.9696 0.9696 1.0443 0.9241 0.9241 0.6610 0.3472
free energy = -0.135192478497E+03 energy without entropy= -0.135216809549E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.1458682E-02 (-0.6127301E-04)
number of electron 77.9999938 magnetization
augmentation part 11.0339596 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2421
2.7185 2.1463 1.2219 1.2219 0.9778 0.9778 1.0052 1.0052 0.7985 0.3479
free energy = -0.135193937180E+03 energy without entropy= -0.135218627662E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.2288896E-02 (-0.1169482E-03)
number of electron 77.9999938 magnetization
augmentation part 11.0330320 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2828
3.1014 2.4500 1.3996 1.3996 0.9748 0.9748 0.9459 0.9459 0.7855 0.7855
0.3477
free energy = -0.135196226076E+03 energy without entropy= -0.135221350515E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 13) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.9749596E-03 (-0.1819322E-04)
number of electron 77.9999938 magnetization
augmentation part 11.0333067 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4249
4.4899 2.6082 1.5133 1.5133 1.0466 1.0466 0.9712 0.9712 0.9051 0.9051
0.7804 0.3477
free energy = -0.135197201036E+03 energy without entropy= -0.135222234386E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 14) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.7228574E-03 (-0.2227718E-04)
number of electron 77.9999938 magnetization
augmentation part 11.0338476 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5065
5.4093 2.5778 1.8145 1.8145 1.0721 1.0721 0.9668 0.9668 0.9179 0.9179
0.9084 0.7994 0.3477
free energy = -0.135197923893E+03 energy without entropy= -0.135222869432E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 15) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.3895951E-03 (-0.6570598E-05)
number of electron 77.9999938 magnetization
augmentation part 11.0336995 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5596
6.3953 2.6648 2.1568 1.6087 1.0472 1.0472 0.9831 0.9831 0.3477 1.0049
1.0049 0.9865 0.8017 0.8017
free energy = -0.135198313488E+03 energy without entropy= -0.135223289494E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 16) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.1525896E-03 (-0.1321994E-05)
number of electron 77.9999938 magnetization
augmentation part 11.0336657 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6346
6.9577 3.0057 2.4317 1.5908 1.5908 1.1173 1.1173 0.9675 0.9675 0.3477
1.0279 0.8732 0.8732 0.8341 0.8168
free energy = -0.135198466078E+03 energy without entropy= -0.135223458282E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 17) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.1105600E-03 (-0.1527937E-05)
number of electron 77.9999938 magnetization
augmentation part 11.0334909 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6544
7.4223 3.2853 2.5302 1.6795 1.6795 1.0964 1.0964 0.9701 0.9701 0.3477
0.9428 0.9428 0.9710 0.9710 0.7829 0.7829
free energy = -0.135198576638E+03 energy without entropy= -0.135223603843E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 18) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.3820271E-04 (-0.3223876E-06)
number of electron 77.9999938 magnetization
augmentation part 11.0335350 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6911
7.6135 3.7818 2.5614 1.9536 1.3967 1.3480 1.3480 1.1207 1.1207 0.9675
0.9675 0.3477 0.8603 0.8603 0.9305 0.7850 0.7850
free energy = -0.135198614841E+03 energy without entropy= -0.135223631477E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 19) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.2623810E-04 (-0.2439237E-06)
number of electron 77.9999938 magnetization
augmentation part 11.0336068 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7141
7.7397 4.1241 2.4860 2.0615 2.0074 0.3477 1.1024 1.1024 1.2397 1.2397
0.9667 0.9667 1.0286 1.0286 0.8991 0.8991 0.8071 0.8071
free energy = -0.135198641079E+03 energy without entropy= -0.135223644484E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 20) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.1721393E-04 (-0.1526345E-06)
number of electron 77.9999938 magnetization
augmentation part 11.0335995 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7443
7.9792 4.7257 2.7049 2.3999 1.6189 1.6189 0.3477 1.1969 1.1969 1.1140
1.1140 0.9661 0.9661 0.8787 0.8787 0.9987 0.7946 0.7946 0.8477
free energy = -0.135198658293E+03 energy without entropy= -0.135223657564E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 21) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.6054506E-05 (-0.4909039E-07)
number of electron 77.9999938 magnetization
augmentation part 11.0335995 magnetization
free energy = -0.135198664347E+03 energy without entropy= -0.135223664665E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-111.2843 2 -60.2923 3 -58.9623 4 -58.4432 5 -58.4033
6 -59.0368 7 -59.1020 8 -42.0287 9 -42.0960 10 -41.5415
11 -41.3947 12 -41.5683 13 -41.3077 14 -42.1463 15 -42.1607
16 -42.2910 17 -42.3479 18 -42.2690 19 -46.2169 20 -52.5493
21 -44.8475 22 -52.0262 23 -43.5719 24 -79.4617 25 -78.9987
26 -79.2937 27 -81.3136
E-fermi : -5.5354 XC(G=0): -0.9816 alpha+bet : -0.5049
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.4838 2.00000
2 -26.0561 2.00000
3 -25.8962 2.00000
4 -25.7057 2.00000
5 -25.6287 2.00000
6 -25.5857 2.00000
7 -24.6864 2.00000
8 -23.8625 2.00000
9 -23.3340 2.00000
10 -21.4866 2.00000
11 -18.9718 2.00000
12 -17.9138 2.00000
13 -16.5714 2.00000
14 -14.0804 2.00000
15 -13.6779 2.00000
16 -13.4843 2.00000
17 -12.4025 2.00000
18 -11.9133 2.00000
19 -11.8550 2.00000
20 -10.7630 2.00000
21 -10.6758 2.00000
22 -10.5916 2.00000
23 -10.4929 2.00000
24 -10.1838 2.00000
25 -9.7929 2.00000
26 -9.3464 2.00000
27 -9.1279 2.00000
28 -8.8905 2.00000
29 -8.6648 2.00000
30 -8.3460 2.00000
31 -8.2285 2.00000
32 -7.9138 2.00000
33 -7.4466 2.00000
34 -7.2305 2.00000
35 -6.6667 2.00000
36 -6.4552 2.00000
37 -6.0420 2.00200
38 -5.7318 2.04632
39 -5.6852 1.95168
40 -3.8558 -0.00000
41 -0.8591 -0.00000
42 -0.6182 -0.00000
43 -0.4319 -0.00000
44 -0.1031 0.00000
45 0.2651 0.00000
46 0.3037 0.00000
47 0.3409 0.00000
48 0.5213 0.00000
49 0.6449 0.00000
50 0.6818 0.00000
51 0.8750 0.00000
52 0.9081 0.00000
53 0.9415 0.00000
54 1.0803 0.00000
55 1.1195 0.00000
56 1.2158 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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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0.007 -25.277 0.008 0.041 -0.016 -0.003 7.693 -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 7.73819 7.73819 7.73819
Ewald 2633.63469 990.15591 1499.79178 762.30917 -62.08335 182.76221
Hartree 3873.90422 2442.90311 2807.18577 675.09164 -69.95395 85.67615
E(xc) -332.24870 -332.62644 -332.12640 0.13459 0.09028 0.34614
Local -7419.10419 -4365.51780 -5232.01041 -1412.62948 101.65259 -291.82213
n-local -111.83316 -108.17018 -106.38118 1.26922 3.29743 4.21101
augment 207.98389 208.16162 207.51980 -1.57168 1.77434 0.66824
Kinetic 1159.45558 1165.73962 1159.98674 -17.41773 9.17226 9.48417
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 19.5305240 8.3840266 11.7042910 7.1857217 -16.0504037 -8.6742044
in kB 9.2715149 3.9800585 5.5562517 3.4112001 -7.6194350 -4.1178115
external PRESSURE = 6.2692750 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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0.635E+02 -.262E+02 0.480E+02 -.689E+02 0.277E+02 -.483E+02 0.535E+01 -.147E+01 0.367E+00 -.171E-04 -.234E-06 0.936E-04
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0.228E+03 -.162E+03 -.234E+03 -.192E+03 0.223E+03 0.195E+03 -.147E+02 -.358E+02 0.152E+02 -.488E-05 0.247E-03 -.106E-02
-.227E+03 0.444E+02 -.335E+03 0.256E+03 -.110E+02 0.324E+03 -.276E+02 -.302E+02 0.687E+01 -.201E-03 -.231E-03 -.479E-03
0.407E+03 0.160E+02 0.181E+03 -.472E+03 -.457E+02 -.163E+03 0.445E+02 0.285E+02 -.362E+01 -.893E-03 -.559E-03 -.122E-03
-----------------------------------------------------------------------------------------------
0.229E+02 0.242E+01 0.262E+01 0.000E+00 -.711E-14 -.853E-13 -.229E+02 -.241E+01 -.261E+01 -.130E-02 -.225E-02 -.363E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.10395 7.24501 8.09541 1.263104 0.098195 2.282277
8.88758 8.87524 6.33633 0.089925 -0.082974 0.069742
8.78432 10.20150 7.01986 -0.320721 1.010931 -0.123284
9.87528 10.27152 8.10113 -0.126567 0.329366 0.336466
10.80708 9.07629 7.83547 0.125660 -0.251156 0.244142
10.34274 8.49476 6.49712 0.383688 0.019460 -0.247782
8.29335 8.73958 4.97762 -0.100311 0.056011 -0.608802
9.00525 10.97969 6.22613 -0.172196 -0.453238 0.317239
7.78074 10.45264 7.39666 0.090117 0.024281 -0.113699
10.40751 11.24033 8.05464 -0.108626 -0.205101 0.007054
9.42109 10.20570 9.10353 0.110723 -0.014455 -0.065634
11.87159 9.36611 7.83340 -0.138772 -0.109998 -0.075661
10.67129 8.31587 8.61867 0.045434 0.024062 0.043618
10.60227 7.43744 6.35567 -0.151694 -0.098662 -0.029120
10.89069 9.04003 5.66093 -0.523969 -0.340871 0.369082
8.84675 9.44875 4.29559 -0.232422 -0.339339 0.352196
7.23585 9.02920 4.92251 -0.029680 0.034157 0.054071
8.40384 7.73946 4.53297 0.019048 -0.009408 0.118168
5.90096 5.57466 7.03225 -7.868886 1.945262 -5.750325
5.00275 7.57003 9.88266 -19.767315 -25.652440 22.831366
7.98944 6.55805 10.27757 -1.839282 -3.564282 3.232300
5.58256 7.55554 6.53908 21.163184 4.089347 -15.026012
5.04318 8.22492 7.68398 -1.547824 -2.308581 -0.861175
6.55232 5.35655 7.53208 8.199598 -1.984678 6.059062
5.35713 8.02188 9.47100 21.190188 25.710505 -24.375268
8.34400 7.19934 9.75902 1.559310 3.210339 -3.837390
4.94596 7.43573 6.92665 -21.311713 -1.136733 14.797369
-----------------------------------------------------------------------------------
total drift: -0.004149 0.004517 0.009659
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -135.1986643471 eV
energy without entropy= -135.2236646648 energy(sigma->0) = -135.20699779
d Force =-0.7664315E+01[-0.229E+02, 0.761E+01] d Energy =-0.4546134E+01-0.312E+01
d Force = 0.2572432E+03[ 0.193E+03, 0.321E+03] d Ewald = 0.2589122E+03-0.167E+01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.237E+03 g(Stress)= 0.000E+00
retain information from N= 1 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 0.1051
eigenvalue spectrum of G is 0.1051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 1) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) :-0.5836601E+01 (-0.4438994E+02)
number of electron 77.9999979 magnetization
augmentation part 10.7006182 magnetization
free energy = -0.141035259201E+03 energy without entropy= -0.141047052836E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1519047E+01 (-0.4163506E+01)
number of electron 77.9999974 magnetization
augmentation part 10.8976055 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6482
0.6482
free energy = -0.142554306129E+03 energy without entropy= -0.142565904410E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) : 0.6416609E+00 (-0.2375365E+00)
number of electron 77.9999976 magnetization
augmentation part 10.8676949 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0901
1.0901 1.0901
free energy = -0.141912645275E+03 energy without entropy= -0.141933279000E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) : 0.6302722E-01 (-0.2589493E+00)
number of electron 77.9999977 magnetization
augmentation part 10.7754148 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0563
1.7588 0.7050 0.7050
free energy = -0.141849618059E+03 energy without entropy= -0.141861246490E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) : 0.5106542E-01 (-0.2403763E-01)
number of electron 77.9999976 magnetization
augmentation part 10.7875355 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1395
2.0836 0.8121 0.8121 0.8504
free energy = -0.141798552638E+03 energy without entropy= -0.141814242081E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) : 0.1830229E-01 (-0.1350775E-01)
number of electron 77.9999976 magnetization
augmentation part 10.8007731 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1124
1.9080 0.8689 0.8689 1.0902 0.8261
free energy = -0.141780250348E+03 energy without entropy= -0.141804665486E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.1390932E-02 (-0.3822237E-02)
number of electron 77.9999976 magnetization
augmentation part 10.8165881 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0438
2.0343 1.2450 0.8627 0.8627 0.8205 0.4377
free energy = -0.141781641280E+03 energy without entropy= -0.141805196158E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.8031025E-03 (-0.2287794E-02)
number of electron 77.9999976 magnetization
augmentation part 10.8068896 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1077
2.2414 1.6839 0.8489 0.8489 0.8888 0.8888 0.3530
free energy = -0.141780838177E+03 energy without entropy= -0.141804782678E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.5402957E-03 (-0.9192378E-04)
number of electron 77.9999976 magnetization
augmentation part 10.8100806 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1192
2.3631 1.7772 0.8686 0.8686 0.9347 0.9347 0.8642 0.3424
free energy = -0.141781378473E+03 energy without entropy= -0.141804759468E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 10) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.3911428E-03 (-0.2160734E-04)
number of electron 77.9999976 magnetization
augmentation part 10.8104040 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1431
2.5044 1.5255 1.5255 0.8553 0.8553 0.9092 0.9092 0.8545 0.3486
free energy = -0.141781769616E+03 energy without entropy= -0.141805091331E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 11) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.4343794E-03 (-0.8929853E-05)
number of electron 77.9999976 magnetization
augmentation part 10.8093162 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2403
2.7779 1.9414 1.9414 0.8580 0.8580 0.9555 0.9555 0.9061 0.8610 0.3479
free energy = -0.141782203995E+03 energy without entropy= -0.141805609671E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 12) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) :-0.6643938E-03 (-0.1118706E-04)
number of electron 77.9999976 magnetization
augmentation part 10.8086619 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2806
3.2013 2.3335 1.4518 0.8535 0.8535 1.1447 1.1447 0.9445 0.9445 0.8668
0.3478
free energy = -0.141782868389E+03 energy without entropy= -0.141806339867E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 13) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.3488998E-03 (-0.5011887E-05)
number of electron 77.9999976 magnetization
augmentation part 10.8093915 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3687
3.5904 2.5239 1.7552 1.7552 0.8569 0.8569 0.9599 0.9599 0.9839 0.9839
0.8503 0.3478
free energy = -0.141783217289E+03 energy without entropy= -0.141806598108E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 14) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.2594565E-03 (-0.3031510E-05)
number of electron 77.9999976 magnetization
augmentation part 10.8096005 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5008
5.5214 2.4640 1.8506 1.8506 1.0425 1.0425 0.8552 0.8552 0.9165 0.9165
0.9916 0.8562 0.3478
free energy = -0.141783476745E+03 energy without entropy= -0.141806831204E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 15) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.8703739E-04 (-0.5178902E-06)
number of electron 77.9999976 magnetization
augmentation part 10.8095677 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5362
6.1127 2.5913 2.0466 1.3121 1.3121 1.2262 0.8559 0.8559 1.0453 1.0453
0.9581 0.9581 0.8389 0.3478
free energy = -0.141783563783E+03 energy without entropy= -0.141806926887E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 16) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.7798594E-04 (-0.1144045E-05)
number of electron 77.9999976 magnetization
augmentation part 10.8091350 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6177
6.9248 2.7688 2.3654 1.6559 1.6559 0.3478 0.8571 0.8571 1.0650 1.0650
0.9601 0.9601 0.9758 0.9758 0.8310
free energy = -0.141783641769E+03 energy without entropy= -0.141807042620E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 17) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.5712844E-04 (-0.3836630E-06)
number of electron 77.9999976 magnetization
augmentation part 10.8093107 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6644
7.5044 3.0828 2.3599 1.9864 1.5273 1.1402 1.1402 0.8567 0.8567 1.1533
0.9462 0.9462 0.9729 0.9729 0.8362 0.3478
free energy = -0.141783698897E+03 energy without entropy= -0.141807081792E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 18) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.2523819E-04 (-0.1079927E-06)
number of electron 77.9999976 magnetization
augmentation part 10.8093235 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7444
7.9204 3.9731 2.4800 2.1649 1.5741 1.5741 0.3478 0.8569 0.8569 1.0564
1.0564 1.1805 0.9487 0.9487 0.9676 0.9271 0.8203
free energy = -0.141783724135E+03 energy without entropy= -0.141807107227E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 19) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.1350411E-04 (-0.9495979E-07)
number of electron 77.9999976 magnetization
augmentation part 10.8093529 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7596
8.2485 4.3544 2.5967 1.9780 1.9780 1.3819 1.3819 0.3478 0.8566 0.8566
1.0823 1.0823 0.9325 0.9325 0.8369 0.9658 0.9301 0.9301
free energy = -0.141783737639E+03 energy without entropy= -0.141807118488E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 20) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.3710726E-05 (-0.1720466E-07)
number of electron 77.9999976 magnetization
augmentation part 10.8093529 magnetization
free energy = -0.141783741350E+03 energy without entropy= -0.141807123590E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-111.1405 2 -60.1366 3 -58.8529 4 -58.3625 5 -58.3248
6 -58.9276 7 -59.0001 8 -41.9701 9 -42.0188 10 -41.4859
11 -41.3419 12 -41.5037 13 -41.2505 14 -42.0484 15 -42.0839
16 -42.2154 17 -42.2701 18 -42.1900 19 -43.9887 20 -42.3295
21 -43.9345 22 -44.6555 23 -43.4336 24 -79.4245 25 -79.0182
26 -79.2682 27 -80.7329
E-fermi : -5.4243 XC(G=0): -0.9920 alpha+bet : -0.5049
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9663 2.00000
2 -25.7771 2.00000
3 -25.6368 2.00000
4 -25.5582 2.00000
5 -25.4662 2.00000
6 -25.0453 2.00000
7 -23.2567 2.00000
8 -22.9055 2.00000
9 -21.8565 2.00000
10 -21.3540 2.00000
11 -18.8628 2.00000
12 -17.8235 2.00000
13 -16.4794 2.00000
14 -14.0027 2.00000
15 -13.3865 2.00000
16 -12.3949 2.00000
17 -12.2266 2.00000
18 -11.7399 2.00000
19 -11.6976 2.00000
20 -10.6617 2.00000
21 -10.5176 2.00000
22 -10.4185 2.00000
23 -10.3271 2.00000
24 -10.1123 2.00000
25 -9.4993 2.00000
26 -9.0877 2.00000
27 -9.0277 2.00000
28 -8.7725 2.00000
29 -8.5612 2.00000
30 -8.2535 2.00000
31 -8.1340 2.00000
32 -7.6985 2.00000
33 -7.3915 2.00000
34 -7.2246 2.00000
35 -6.6056 2.00000
36 -6.4361 2.00000
37 -6.0432 2.00011
38 -5.6012 2.01732
39 -5.5852 1.98257
40 -3.6911 -0.00000
41 -0.8359 -0.00000
42 -0.6836 -0.00000
43 -0.5762 -0.00000
44 -0.2465 -0.00000
45 0.2310 0.00000
46 0.3270 0.00000
47 0.4023 0.00000
48 0.5288 0.00000
49 0.6363 0.00000
50 0.6554 0.00000
51 0.8499 0.00000
52 0.8720 0.00000
53 0.9027 0.00000
54 1.0001 0.00000
55 1.1316 0.00000
56 1.2131 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-25.209 0.003 -0.038 0.022 -0.007 7.654 -0.001 0.018
0.003 -25.163 0.011 0.029 -0.023 -0.001 7.632 -0.006
-0.038 0.011 -25.166 0.007 0.016 0.018 -0.006 7.634
0.022 0.029 0.007 -25.172 0.008 -0.011 -0.014 -0.003
-0.007 -0.023 0.016 0.008 -25.202 0.003 0.011 -0.007
7.654 -0.001 0.018 -0.011 0.003 2.373 0.002 -0.006
-0.001 7.632 -0.006 -0.014 0.011 0.002 2.382 0.001
0.018 -0.006 7.634 -0.003 -0.007 -0.006 0.001 2.382
-0.011 -0.014 -0.003 7.637 -0.004 0.003 0.006 0.002
0.003 0.011 -0.007 -0.004 7.651 -0.000 -0.003 0.003
0.001 -0.000 0.001 0.001 -0.001 -0.007 -0.008 -0.003
-0.006 -0.002 -0.004 -0.002 0.003 0.011 0.013 0.005
-0.008 0.001 0.001 -0.000 0.002 -0.000 -0.000 -0.000
-0.000 -0.001 0.002 -0.008 0.000 0.002 -0.005 -0.003
-0.001 -0.000 0.005 0.002 -0.008 -0.003 0.002 -0.001
-0.013 0.001 0.002 -0.001 0.003 -0.001 -0.000 -0.000
-0.001 -0.002 0.003 -0.012 0.001 0.004 -0.008 -0.005
-0.002 -0.001 0.008 0.003 -0.012 -0.006 0.004 -0.001
total augmentation occupancy for first ion, spin component: 1
2.000 0.001 0.000 -0.001 -0.000 0.003 0.004 -0.001 -0.000 -0.003 0.001 0.004 0.008 -0.036 0.038 -0.007
0.001 2.000 -0.001 -0.000 0.000 0.004 0.004 -0.002 -0.001 -0.002 -0.005 0.004 -0.086 0.036 -0.038 0.049
0.000 -0.001 2.000 0.001 0.001 -0.001 -0.002 0.005 0.005 0.004 0.003 0.003 0.027 0.009 0.013 -0.018
-0.001 -0.000 0.001 2.000 0.001 -0.000 -0.001 0.005 0.009 0.003 0.004 0.005 -0.039 0.108 0.033 0.025
-0.000 0.000 0.001 0.001 2.000 -0.003 -0.002 0.004 0.003 0.005 -0.003 -0.002 0.049 0.059 0.076 -0.032
0.003 0.004 -0.001 -0.000 -0.003 0.050 0.006 -0.009 0.013 -0.027 0.019 -0.000 -0.161 -0.086 0.012 0.054
0.004 0.004 -0.002 -0.001 -0.002 0.006 0.057 -0.004 -0.002 -0.024 -0.003 0.009 -0.131 -0.009 -0.104 0.034
-0.001 -0.002 0.005 0.005 0.004 -0.009 -0.004 0.047 0.023 0.019 0.018 -0.001 0.148 0.155 0.147 -0.046
-0.000 -0.001 0.005 0.009 0.003 0.013 -0.002 0.023 0.100 0.021 0.025 0.013 -0.126 0.133 0.218 0.027
-0.003 -0.002 0.004 0.003 0.005 -0.027 -0.024 0.019 0.021 0.070 -0.015 -0.001 0.277 0.159 0.034 -0.092
0.001 -0.005 0.003 0.004 -0.003 0.019 -0.003 0.018 0.025 -0.015 1.744 0.050 -0.083 -0.050 0.081 0.081
0.004 0.004 0.003 0.005 -0.002 -0.000 0.009 -0.001 0.013 -0.001 0.050 0.010 -0.061 0.052 -0.024 0.019
0.008 -0.086 0.027 -0.039 0.049 -0.161 -0.131 0.148 -0.126 0.277 -0.083 -0.061 2.776 0.376 0.208 -0.846
-0.036 0.036 0.009 0.108 0.059 -0.086 -0.009 0.155 0.133 0.159 -0.050 0.052 0.376 2.843 0.622 -0.182
0.038 -0.038 0.013 0.033 0.076 0.012 -0.104 0.147 0.218 0.034 0.081 -0.024 0.208 0.622 2.504 -0.052
-0.007 0.049 -0.018 0.025 -0.032 0.054 0.034 -0.046 0.027 -0.092 0.081 0.019 -0.846 -0.182 -0.052 0.284
0.024 -0.024 -0.009 -0.068 -0.037 0.026 0.008 -0.049 -0.034 -0.049 -0.041 -0.015 -0.183 -0.835 -0.268 0.073
-0.024 0.025 -0.008 -0.026 -0.047 -0.008 0.027 -0.046 -0.066 -0.012 -0.019 0.007 -0.055 -0.263 -0.776 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.73819 7.73819 7.73819
Ewald 2619.37072 1017.81221 1425.33749 717.39946 -7.46913 212.92858
Hartree 3879.82164 2466.22869 2743.83153 653.67764 -50.83285 95.05674
E(xc) -328.78529 -329.20432 -328.70271 0.14760 0.10514 0.34761
Local -7432.21605 -4422.88071 -5107.32312 -1357.11066 44.06479 -315.48646
n-local -101.76442 -99.77916 -97.78025 2.04675 1.48649 1.98135
augment 207.33356 206.92223 206.58245 -1.19572 1.26898 0.21532
Kinetic 1140.64177 1146.46697 1144.26426 -20.16112 12.52926 12.32347
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.8598869 -6.6959068 -6.0521654 -5.1960428 1.1526744 7.3666217
in kB -3.7312393 -3.1786756 -2.8730792 -2.4666613 0.5471967 3.4970768
external PRESSURE = -3.2609980 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
-----------------------------------------------------------------------------------------------
-.458E+02 0.779E+02 0.465E+00 0.513E+02 -.747E+02 -.319E+01 -.432E+01 -.283E+01 0.442E+01 -.272E-03 -.682E-04 0.325E-03
0.861E+01 0.153E+02 0.917E+02 -.831E+01 -.151E+02 -.915E+02 -.303E+00 -.258E+00 -.116E+00 -.476E-04 0.969E-04 -.181E-03
0.533E+02 -.217E+03 0.281E+02 -.535E+02 0.218E+03 -.267E+02 0.761E-02 -.141E+00 -.156E+01 0.648E-04 -.259E-04 -.988E-04
-.859E+02 -.186E+03 -.123E+03 0.864E+02 0.187E+03 0.124E+03 -.593E+00 0.983E-01 -.952E+00 -.496E-05 0.232E-04 -.822E-04
-.220E+03 -.133E+01 -.840E+02 0.221E+03 0.112E+01 0.853E+02 -.478E+00 0.487E-01 -.112E+01 0.911E-05 0.362E-04 0.221E-04
-.188E+03 0.819E+02 0.114E+03 0.189E+03 -.827E+02 -.113E+03 -.644E+00 0.829E+00 -.137E+01 -.748E-04 0.662E-04 -.540E-04
0.372E+02 -.870E+01 0.228E+03 -.377E+02 0.824E+01 -.229E+03 0.464E+00 0.509E+00 0.319E+00 -.976E-05 0.389E-04 -.491E-04
-.834E+01 -.827E+02 0.518E+02 0.916E+01 0.859E+02 -.550E+02 -.962E+00 -.353E+01 0.348E+01 0.962E-05 -.475E-05 -.123E-04
0.620E+02 -.604E+02 -.167E+02 -.671E+02 0.618E+02 0.186E+02 0.507E+01 -.129E+01 -.196E+01 0.344E-04 -.107E-05 -.250E-04
-.447E+02 -.837E+02 -.127E+02 0.472E+02 0.883E+02 0.126E+02 -.263E+01 -.478E+01 0.165E+00 0.630E-05 0.350E-05 -.207E-04
0.725E+01 -.329E+02 -.807E+02 -.945E+01 0.325E+02 0.858E+02 0.228E+01 0.343E+00 -.509E+01 0.123E-04 -.406E-05 -.912E-05
-.912E+02 -.189E+02 -.985E+01 0.964E+02 0.202E+02 0.985E+01 -.530E+01 -.143E+01 -.642E-01 0.175E-04 0.111E-04 0.705E-05
-.394E+02 0.420E+02 -.605E+02 0.387E+02 -.459E+02 0.646E+02 0.712E+00 0.389E+01 -.405E+01 0.102E-04 -.109E-04 0.226E-04
-.492E+02 0.746E+02 0.263E+02 0.504E+02 -.801E+02 -.270E+02 -.137E+01 0.538E+01 0.689E+00 -.914E-06 -.277E-05 -.388E-05
-.651E+02 -.232E+02 0.672E+02 0.672E+02 0.253E+02 -.706E+02 -.249E+01 -.231E+01 0.360E+01 -.949E-05 0.237E-04 -.182E-04
-.242E+02 -.422E+02 0.765E+02 0.265E+02 0.451E+02 -.794E+02 -.245E+01 -.318E+01 0.313E+01 -.257E-04 -.156E-04 0.120E-05
0.638E+02 -.259E+02 0.478E+02 -.692E+02 0.274E+02 -.481E+02 0.535E+01 -.147E+01 0.345E+00 0.476E-04 -.129E-04 -.287E-04
-.542E+01 0.568E+02 0.664E+02 0.597E+01 -.618E+02 -.686E+02 -.538E+00 0.505E+01 0.229E+01 -.174E-04 0.474E-04 -.131E-04
0.859E+02 0.427E+02 0.735E+02 -.940E+02 -.408E+02 -.794E+02 0.689E+01 -.201E+01 0.519E+01 0.448E-04 0.161E-04 0.142E-04
0.702E+02 0.417E+02 -.786E+02 -.705E+02 -.422E+02 0.788E+02 0.250E+01 0.294E+01 -.292E+01 -.431E-05 -.322E-04 0.248E-04
0.137E+02 0.834E+02 -.103E+03 -.173E+02 -.906E+02 0.109E+03 0.330E+01 0.624E+01 -.530E+01 -.239E-04 0.316E-05 0.750E-05
-.141E+02 -.159E+02 0.927E+02 0.179E+02 0.166E+02 -.971E+02 -.550E+01 -.948E+00 0.383E+01 0.939E-05 0.149E-05 -.186E-04
0.512E+02 -.792E+02 -.169E+02 -.520E+02 0.822E+02 0.208E+02 -.833E+00 -.446E+01 -.390E+01 0.216E-04 -.144E-04 0.981E-05
0.374E+02 0.460E+03 0.568E+02 -.129E+02 -.488E+03 -.391E+02 -.231E+02 0.286E+02 -.167E+02 0.532E-04 0.161E-03 -.385E-04
0.258E+03 -.167E+03 -.270E+03 -.252E+03 0.193E+03 0.265E+03 -.709E+01 -.283E+02 0.648E+01 -.326E-04 -.395E-03 0.301E-03
-.230E+03 0.491E+02 -.343E+03 0.257E+03 -.196E+02 0.336E+03 -.271E+02 -.288E+02 0.574E+01 0.263E-04 0.725E-04 0.288E-04
0.385E+03 0.258E+02 0.183E+03 -.420E+03 -.505E+02 -.184E+03 0.366E+02 0.268E+02 -.587E+00 0.427E-03 0.472E-04 -.794E-04
-----------------------------------------------------------------------------------------------
0.226E+02 0.513E+01 0.600E+01 0.000E+00 0.135E-12 0.284E-13 -.226E+02 -.512E+01 -.599E+01 0.270E-03 0.605E-04 0.320E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.11035 7.24551 8.10698 1.166297 0.377641 1.698357
8.88803 8.87482 6.33668 -0.008812 -0.109324 0.113470
8.78270 10.20662 7.01923 -0.198292 0.731460 -0.074963
9.87464 10.27319 8.10284 -0.118326 0.231946 0.221154
10.80772 9.07502 7.83671 0.058701 -0.170654 0.170103
10.34469 8.49486 6.49587 0.275004 0.010017 -0.151406
8.29284 8.73987 4.97453 -0.064436 0.042002 -0.435137
9.00437 10.97739 6.22774 -0.145374 -0.321928 0.220913
7.78120 10.45276 7.39609 0.001604 0.052063 -0.078800
10.40696 11.23929 8.05468 -0.070649 -0.146160 0.017634
9.42165 10.20563 9.10320 0.078471 -0.010651 -0.007572
11.87089 9.36555 7.83302 -0.103417 -0.098628 -0.063874
10.67152 8.31600 8.61889 0.037331 -0.010278 0.073047
10.60150 7.43694 6.35552 -0.144838 -0.102760 -0.027662
10.88803 9.03830 5.66280 -0.435758 -0.278147 0.283719
8.84557 9.44703 4.29738 -0.186517 -0.266454 0.258098
7.23570 9.02937 4.92279 -0.051571 0.038199 0.041387
8.40394 7.73941 4.53357 0.015058 -0.036553 0.093320
5.86107 5.58453 7.00310 -1.261513 -0.162983 -0.664305
4.90254 7.43999 9.99840 2.231612 2.464673 -2.717397
7.98012 6.53998 10.29395 -0.377647 -0.967108 1.098860
5.68985 7.57627 6.46291 -1.747945 -0.201478 -0.551893
5.03533 8.21322 7.67962 -1.582031 -1.432827 0.033826
6.59389 5.34649 7.56280 1.476457 0.089609 0.951858
5.46456 8.15222 9.34743 -0.929797 -2.303475 1.823804
8.35191 7.21561 9.73956 0.324795 0.571084 -1.438633
4.83792 7.42997 7.00166 1.761594 2.010713 -0.887911
-----------------------------------------------------------------------------------
total drift: 0.004995 0.010858 0.008557
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -141.7837413502 eV
energy without entropy= -141.8071235902 energy(sigma->0) = -141.79153543
d Force = 0.1166885E+02[-0.160E+01, 0.249E+02] d Energy = 0.6585077E+01 0.508E+01
d Force = 0.6744481E+02[ 0.378E+02, 0.971E+02] d Ewald = 0.6106192E+02 0.638E+01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.290E+01 g(Stress)= 0.000E+00
retain information from N= 2 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 31.2731
eigenvalue spectrum of G is 0.0870 62.4591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 1) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) : 0.3860976E-01 (-0.1228771E+02)
number of electron 77.9999943 magnetization
augmentation part 10.8151255 magnetization
free energy = -0.141745127879E+03 energy without entropy= -0.141757209317E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 2) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.3429036E+00 (-0.5399849E+00)
number of electron 77.9999941 magnetization
augmentation part 10.8443592 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7983
0.7983
free energy = -0.142088031485E+03 energy without entropy= -0.142113718577E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 3) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1488740E-02 (-0.7141889E-01)
number of electron 77.9999941 magnetization
augmentation part 10.8100831 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7076
0.7076 0.7076
free energy = -0.142089520225E+03 energy without entropy= -0.142113583075E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 4) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) : 0.1698806E-01 (-0.2411852E-01)
number of electron 77.9999942 magnetization
augmentation part 10.8319715 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9015
1.1479 1.1479 0.4087
free energy = -0.142072532165E+03 energy without entropy= -0.142097872142E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 5) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.7549011E-02 (-0.3399508E-02)
number of electron 77.9999942 magnetization
augmentation part 10.8206469 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0613
2.0531 0.8668 0.8668 0.4586
free energy = -0.142064983153E+03 energy without entropy= -0.142089329320E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 6) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.6778401E-03 (-0.3272738E-02)
number of electron 77.9999941 magnetization
augmentation part 10.8092895 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0622
2.0943 0.9469 0.8927 0.8927 0.4844
free energy = -0.142065660994E+03 energy without entropy= -0.142089048006E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 7) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.8132626E-03 (-0.3066593E-02)
number of electron 77.9999942 magnetization
augmentation part 10.8227094 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0391
2.2551 1.0551 1.0551 0.7319 0.5687 0.5687
free energy = -0.142066474256E+03 energy without entropy= -0.142091283715E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 8) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) : 0.9662481E-03 (-0.2956966E-03)
number of electron 77.9999942 magnetization
augmentation part 10.8159357 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0807
2.3521 1.2238 1.2238 0.9008 0.9008 0.4818 0.4818
free energy = -0.142065508008E+03 energy without entropy= -0.142088792734E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 9) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.6330723E-03 (-0.9254716E-04)
number of electron 77.9999941 magnetization
augmentation part 10.8144685 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1120
2.3580 1.7284 1.0496 1.0496 0.9934 0.5280 0.5280 0.6608
free energy = -0.142066141080E+03 energy without entropy= -0.142089379830E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 10) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.1514855E-04 (-0.1432771E-03)
number of electron 77.9999942 magnetization
augmentation part 10.8181175 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1158
2.5705 1.7491 0.9785 0.9785 1.1306 0.5409 0.5409 0.8334 0.7200
free energy = -0.142066156229E+03 energy without entropy= -0.142089710057E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 11) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.2124596E-03 (-0.1224384E-04)
number of electron 77.9999942 magnetization
augmentation part 10.8169487 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1313
2.6369 1.9030 1.0550 1.0550 1.0832 1.0832 0.5443 0.5443 0.7042 0.7042
free energy = -0.142066368688E+03 energy without entropy= -0.142089769090E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 12) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.2817799E-03 (-0.4921802E-05)
number of electron 77.9999942 magnetization
augmentation part 10.8172545 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2189
2.5238 2.5238 1.4553 1.4553 1.0146 1.0146 0.8218 0.8218 0.5439 0.5439
0.6888
free energy = -0.142066650468E+03 energy without entropy= -0.142090079004E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 13) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.3164353E-03 (-0.4164402E-05)
number of electron 77.9999942 magnetization
augmentation part 10.8172996 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3105
3.7133 2.5008 1.4985 1.4985 0.9998 0.9998 0.9847 0.9847 0.5442 0.5442
0.7289 0.7289
free energy = -0.142066966904E+03 energy without entropy= -0.142090411599E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 14) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.1277191E-03 (-0.9059100E-06)
number of electron 77.9999942 magnetization
augmentation part 10.8170876 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4095
4.7349 2.5123 1.5618 1.5037 1.5037 0.9937 0.9937 1.1069 0.5441 0.5441
0.8125 0.7564 0.7564
free energy = -0.142067094623E+03 energy without entropy= -0.142090513631E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 15) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.1076173E-03 (-0.8110035E-06)
number of electron 77.9999942 magnetization
augmentation part 10.8170629 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5119
5.8329 2.6230 2.2624 1.4793 1.3902 0.9878 0.9878 1.1095 1.1095 0.5441
0.5441 0.7759 0.7599 0.7599
free energy = -0.142067202240E+03 energy without entropy= -0.142090623517E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 16) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.5609446E-04 (-0.2539987E-06)
number of electron 77.9999942 magnetization
augmentation part 10.8170558 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5644
6.6027 2.8221 2.3178 1.5664 0.9938 0.9938 1.2102 1.2102 1.1859 1.1859
0.5441 0.5441 0.7595 0.7595 0.7702
free energy = -0.142067258335E+03 energy without entropy= -0.142090676492E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 17) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.2495612E-04 (-0.1141571E-06)
number of electron 77.9999942 magnetization
augmentation part 10.8170507 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6382
7.2602 3.1285 2.4542 1.7756 1.7756 0.9961 0.9961 1.1722 1.1722 0.5441
0.5441 1.0556 1.0556 0.7643 0.7643 0.7525
free energy = -0.142067283291E+03 energy without entropy= -0.142090699094E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 18) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.1667586E-04 (-0.1126225E-06)
number of electron 77.9999942 magnetization
augmentation part 10.8170722 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6749
7.6848 3.6035 2.4551 2.0250 1.6672 0.9999 0.9999 1.1467 1.1467 0.5441
0.5441 1.1673 1.1673 0.7654 0.7654 0.7605 1.0299
free energy = -0.142067299966E+03 energy without entropy= -0.142090719288E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 19) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.6499048E-05 (-0.2535824E-07)
number of electron 77.9999942 magnetization
augmentation part 10.8170722 magnetization
free energy = -0.142067306466E+03 energy without entropy= -0.142090726092E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-111.0498 2 -59.9924 3 -58.7251 4 -58.3031 5 -58.2819
6 -58.8206 7 -58.8910 8 -42.1098 9 -42.0222 10 -41.5188
11 -41.3971 12 -41.4933 13 -41.2915 14 -41.9729 15 -42.2002
16 -42.3128 17 -42.2065 18 -42.1492 19 -42.7151 20 -42.7057
21 -43.1473 22 -44.6749 23 -44.2341 24 -79.4278 25 -78.7804
26 -79.6164 27 -80.7032
E-fermi : -5.3519 XC(G=0): -0.9959 alpha+bet : -0.5049
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.0458 2.00000
2 -25.6787 2.00000
3 -25.6046 2.00000
4 -25.4795 2.00000
5 -25.4052 2.00000
6 -25.2459 2.00000
7 -22.8956 2.00000
8 -22.3163 2.00000
9 -22.0375 2.00000
10 -21.1486 2.00000
11 -18.7267 2.00000
12 -17.7821 2.00000
13 -16.4057 2.00000
14 -13.9891 2.00000
15 -13.3226 2.00000
16 -13.1890 2.00000
17 -12.1427 2.00000
18 -11.6071 2.00000
19 -11.5555 2.00000
20 -10.6172 2.00000
21 -10.5044 2.00000
22 -10.3378 2.00000
23 -10.1521 2.00000
24 -10.1075 2.00000
25 -9.3893 2.00000
26 -9.1080 2.00000
27 -9.0244 2.00000
28 -8.5698 2.00000
29 -8.4632 2.00000
30 -8.1554 2.00000
31 -8.0371 2.00000
32 -7.8167 2.00000
33 -7.4767 2.00000
34 -7.1844 2.00000
35 -6.7430 2.00000
36 -6.3998 2.00000
37 -6.1062 2.00000
38 -5.5316 2.02225
39 -5.5110 1.97775
40 -3.5219 -0.00000
41 -0.7322 -0.00000
42 -0.6566 -0.00000
43 -0.4630 -0.00000
44 -0.2126 -0.00000
45 0.2244 0.00000
46 0.3586 0.00000
47 0.4463 0.00000
48 0.5282 0.00000
49 0.6108 0.00000
50 0.7076 0.00000
51 0.8168 0.00000
52 0.9037 0.00000
53 0.9617 0.00000
54 1.0155 0.00000
55 1.0906 0.00000
56 1.2224 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-25.138 0.012 -0.032 0.023 -0.008 7.616 -0.005 0.015
0.012 -25.093 0.012 0.024 -0.025 -0.005 7.595 -0.006
-0.032 0.012 -25.086 0.010 0.005 0.015 -0.006 7.592
0.023 0.024 0.010 -25.088 0.015 -0.011 -0.012 -0.005
-0.008 -0.025 0.005 0.015 -25.133 0.003 0.012 -0.002
7.616 -0.005 0.015 -0.011 0.003 2.391 0.004 -0.005
-0.005 7.595 -0.006 -0.012 0.012 0.004 2.400 0.001
0.015 -0.006 7.592 -0.005 -0.002 -0.005 0.001 2.403
-0.011 -0.012 -0.005 7.593 -0.007 0.003 0.005 0.003
0.003 0.012 -0.002 -0.007 7.614 -0.000 -0.003 0.001
0.001 -0.000 0.002 0.002 -0.000 -0.005 -0.008 -0.002
-0.005 -0.002 -0.005 -0.004 0.001 0.009 0.013 0.004
-0.008 0.000 0.000 -0.000 0.001 0.003 0.004 -0.000
-0.000 -0.000 0.001 -0.007 0.000 0.002 -0.005 0.002
-0.000 -0.000 0.004 0.001 -0.007 -0.004 0.002 -0.002
-0.012 0.000 0.001 -0.001 0.002 0.005 0.007 -0.000
-0.001 -0.000 0.002 -0.011 0.001 0.004 -0.008 0.004
-0.000 -0.001 0.007 0.002 -0.011 -0.006 0.004 -0.004
total augmentation occupancy for first ion, spin component: 1
2.000 0.002 0.000 -0.001 -0.000 0.004 0.004 -0.001 -0.000 -0.003 0.001 0.003 0.006 -0.037 0.031 -0.004
0.002 2.000 -0.001 -0.000 0.000 0.004 0.005 -0.002 -0.001 -0.001 -0.005 0.004 -0.081 0.030 -0.039 0.047
0.000 -0.001 2.001 0.002 0.001 -0.001 -0.002 0.008 0.007 0.004 0.005 0.004 0.030 0.023 0.027 -0.020
-0.001 -0.000 0.002 2.001 0.001 -0.000 -0.001 0.007 0.015 0.005 0.008 0.007 -0.041 0.131 0.067 0.026
-0.000 0.000 0.001 0.001 2.000 -0.003 -0.001 0.004 0.005 0.007 -0.001 0.000 0.053 0.074 0.077 -0.035
0.004 0.004 -0.001 -0.000 -0.003 0.052 0.010 -0.006 0.014 -0.028 0.019 -0.001 -0.131 -0.088 0.013 0.045
0.004 0.005 -0.002 -0.001 -0.001 0.010 0.062 -0.004 -0.001 -0.024 -0.001 0.009 -0.107 -0.013 -0.106 0.027
-0.001 -0.002 0.008 0.007 0.004 -0.006 -0.004 0.056 0.031 0.018 0.029 0.001 0.143 0.206 0.166 -0.044
-0.000 -0.001 0.007 0.015 0.005 0.014 -0.001 0.031 0.124 0.028 0.045 0.018 -0.128 0.244 0.333 0.027
-0.003 -0.001 0.004 0.005 0.007 -0.028 -0.024 0.018 0.028 0.076 -0.002 0.002 0.267 0.207 0.082 -0.089
0.001 -0.005 0.005 0.008 -0.001 0.019 -0.001 0.029 0.045 -0.002 1.742 0.058 -0.099 0.092 0.173 0.084
0.003 0.004 0.004 0.007 0.000 -0.001 0.009 0.001 0.018 0.002 0.058 0.011 -0.057 0.082 0.005 0.018
0.006 -0.081 0.030 -0.041 0.053 -0.131 -0.107 0.143 -0.128 0.267 -0.099 -0.057 2.737 0.397 0.169 -0.836
-0.037 0.030 0.023 0.131 0.074 -0.088 -0.013 0.206 0.244 0.207 0.092 0.082 0.397 3.278 0.933 -0.190
0.031 -0.039 0.027 0.067 0.077 0.013 -0.106 0.166 0.333 0.082 0.173 0.005 0.169 0.933 2.851 -0.044
-0.004 0.047 -0.020 0.026 -0.035 0.045 0.027 -0.044 0.027 -0.089 0.084 0.018 -0.836 -0.190 -0.044 0.281
0.024 -0.020 -0.015 -0.078 -0.045 0.027 0.010 -0.067 -0.074 -0.066 -0.103 -0.027 -0.190 -1.004 -0.390 0.075
-0.020 0.025 -0.016 -0.043 -0.046 -0.008 0.028 -0.054 -0.108 -0.030 -0.064 -0.005 -0.046 -0.387 -0.912 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.73819 7.73819 7.73819
Ewald 2621.00776 995.36082 1460.48773 701.36015 -25.40905 204.81328
Hartree 3886.70235 2459.75433 2760.83424 638.63800 -69.27616 90.72964
E(xc) -328.84458 -329.32207 -328.67752 0.11678 0.11397 0.33211
Local -7443.96367 -4395.13001 -5156.12985 -1325.56919 83.44460 -307.60289
n-local -100.68008 -100.81666 -96.90846 1.33986 0.70898 3.75475
augment 207.54128 207.43959 206.39926 -1.06228 1.14512 0.01364
Kinetic 1141.04145 1148.51727 1141.26883 -17.45903 11.85623 14.35751
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.4573096 -6.4585341 -4.9875893 -2.6357069 2.5836908 6.3980445
in kB -4.4895666 -3.0659902 -2.3677044 -1.2512207 1.2265277 3.0372746
external PRESSURE = -3.3077537 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
-----------------------------------------------------------------------------------------------
-.160E+02 0.801E+02 0.176E+02 0.200E+02 -.775E+02 -.209E+02 -.433E+01 -.215E+01 0.320E+01 0.993E-03 -.255E-03 -.203E-03
0.978E+01 0.145E+02 0.925E+02 -.960E+01 -.142E+02 -.922E+02 -.387E+00 -.149E+00 -.270E+00 -.680E-04 0.523E-04 -.943E-04
0.524E+02 -.216E+03 0.300E+02 -.524E+02 0.216E+03 -.285E+02 0.230E+00 -.771E+00 -.125E+01 0.502E-04 -.139E-03 -.865E-04
-.861E+02 -.185E+03 -.121E+03 0.866E+02 0.185E+03 0.121E+03 -.502E+00 -.470E-01 -.108E+01 -.133E-03 -.290E-04 -.153E-03
-.219E+03 -.247E+01 -.832E+02 0.219E+03 0.246E+01 0.843E+02 -.490E+00 0.193E+00 -.122E+01 -.176E-03 0.552E-04 -.101E-03
-.187E+03 0.803E+02 0.114E+03 0.188E+03 -.811E+02 -.113E+03 -.946E+00 0.651E+00 -.101E+01 -.194E-03 0.536E-04 -.120E-03
0.378E+02 -.793E+01 0.226E+03 -.383E+02 0.735E+01 -.226E+03 0.373E+00 0.363E+00 0.710E+00 0.651E-04 0.182E-04 -.296E-04
-.883E+01 -.832E+02 0.534E+02 0.994E+01 0.872E+02 -.576E+02 -.109E+01 -.376E+01 0.387E+01 -.123E-04 -.677E-04 0.176E-04
0.629E+02 -.598E+02 -.166E+02 -.684E+02 0.612E+02 0.187E+02 0.525E+01 -.120E+01 -.204E+01 0.625E-04 -.258E-04 -.419E-04
-.453E+02 -.840E+02 -.124E+02 0.482E+02 0.891E+02 0.122E+02 -.273E+01 -.489E+01 0.229E+00 -.236E-04 -.177E-04 -.573E-05
0.705E+01 -.329E+02 -.811E+02 -.943E+01 0.325E+02 0.865E+02 0.232E+01 0.403E+00 -.522E+01 0.352E-05 0.265E-05 -.358E-04
-.916E+02 -.192E+02 -.941E+01 0.970E+02 0.206E+02 0.941E+01 -.536E+01 -.147E+01 -.542E-02 -.223E-04 0.119E-04 -.160E-04
-.399E+02 0.417E+02 -.605E+02 0.392E+02 -.458E+02 0.648E+02 0.729E+00 0.394E+01 -.412E+01 -.319E-04 0.402E-05 -.130E-04
-.486E+02 0.748E+02 0.265E+02 0.498E+02 -.802E+02 -.272E+02 -.128E+01 0.540E+01 0.665E+00 -.309E-04 0.172E-04 -.275E-04
-.654E+02 -.238E+02 0.685E+02 0.680E+02 0.264E+02 -.726E+02 -.261E+01 -.251E+01 0.392E+01 -.408E-04 -.307E-05 -.258E-04
-.248E+02 -.429E+02 0.769E+02 0.276E+02 0.464E+02 -.803E+02 -.265E+01 -.341E+01 0.327E+01 -.142E-04 -.386E-04 0.377E-05
0.639E+02 -.256E+02 0.470E+02 -.694E+02 0.272E+02 -.473E+02 0.536E+01 -.148E+01 0.241E+00 0.542E-04 -.808E-05 -.177E-04
-.529E+01 0.574E+02 0.657E+02 0.586E+01 -.627E+02 -.679E+02 -.570E+00 0.514E+01 0.221E+01 0.809E-05 0.396E-04 -.152E-04
0.763E+02 0.454E+02 0.647E+02 -.781E+02 -.454E+02 -.656E+02 0.436E+01 -.102E+01 0.318E+01 0.698E-04 -.242E-04 0.882E-05
0.772E+02 0.464E+02 -.834E+02 -.794E+02 -.492E+02 0.858E+02 0.349E+01 0.398E+01 -.386E+01 -.581E-04 -.129E-03 0.892E-04
0.857E+01 0.747E+02 -.989E+02 -.937E+01 -.767E+02 0.101E+03 0.209E+01 0.409E+01 -.377E+01 0.363E-04 0.408E-04 -.579E-04
-.161E+02 -.998E+01 0.950E+02 0.203E+02 0.107E+02 -.995E+02 -.568E+01 -.467E+00 0.441E+01 0.123E-03 0.258E-04 -.846E-04
0.535E+02 -.794E+02 -.291E+02 -.532E+02 0.861E+02 0.370E+02 -.768E+00 -.587E+01 -.617E+01 0.463E-04 0.746E-04 -.273E-04
0.447E+02 0.452E+03 0.654E+02 -.265E+02 -.477E+03 -.536E+02 -.204E+02 0.262E+02 -.137E+02 0.211E-04 0.580E-04 -.551E-04
0.260E+03 -.166E+03 -.266E+03 -.252E+03 0.195E+03 0.258E+03 -.815E+01 -.304E+02 0.853E+01 0.387E-03 0.683E-05 -.278E-03
-.248E+03 0.562E+02 -.368E+03 0.274E+03 -.332E+02 0.367E+03 -.269E+02 -.255E+02 0.296E+01 0.649E-04 0.104E-03 -.224E-03
0.372E+03 0.221E+02 0.189E+03 -.408E+03 -.500E+02 -.194E+03 0.360E+02 0.271E+02 0.193E+01 0.267E-03 0.117E-03 -.240E-03
-----------------------------------------------------------------------------------------------
0.248E+02 0.762E+01 0.433E+01 0.284E-12 -.995E-13 -.284E-12 -.248E+02 -.762E+01 -.432E+01 0.145E-02 -.543E-04 -.183E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.14984 7.25774 8.16528 -0.306647 0.444046 -0.088280
8.88791 8.87118 6.34043 -0.208060 0.153129 0.063380
8.77579 10.23178 7.01662 0.237631 -0.606436 0.307380
9.87063 10.28118 8.11050 -0.063603 -0.198790 -0.270143
10.80982 9.06912 7.84258 -0.209217 0.177193 -0.146898
10.35415 8.49521 6.49059 -0.368275 -0.206477 0.508613
8.29060 8.74131 4.95955 -0.141102 -0.215462 0.505264
8.99943 10.96630 6.23536 0.019620 0.323503 -0.318865
7.78141 10.45447 7.39337 -0.319029 0.178455 0.037864
10.40451 11.23425 8.05525 0.103470 0.126960 0.068512
9.42436 10.20526 9.10284 -0.063603 0.013047 0.243603
11.86734 9.36221 7.83084 0.043408 -0.048017 -0.003663
10.67279 8.31571 8.62130 0.014097 -0.141585 0.182355
10.59660 7.43349 6.35458 -0.099329 -0.096905 -0.030168
10.87318 9.02881 5.67252 -0.021202 0.065850 -0.201284
8.83920 9.43792 4.30625 0.095063 0.113763 -0.156611
7.23400 9.03065 4.92420 -0.086521 0.032153 -0.016637
8.40445 7.73823 4.53676 -0.003221 -0.137991 -0.024072
5.80669 5.58281 6.97157 2.526735 -1.004726 2.202159
4.93830 7.47262 9.95264 1.298782 1.143121 -1.469539
7.96476 6.50271 10.33482 1.284795 2.102282 -1.545951
5.67204 7.57718 6.41833 -1.413871 0.242921 -0.059336
4.98206 8.16335 7.67915 -0.470126 0.869879 1.671076
6.65572 5.34579 7.60405 -2.287156 1.159198 -1.822639
5.47290 8.12484 9.36190 0.029798 -1.100755 0.717837
8.36507 7.23960 9.68676 -0.257629 -2.531472 2.637555
4.85590 7.49210 6.99987 0.665195 -0.856884 -2.991509
-----------------------------------------------------------------------------------
total drift: -0.002557 0.004475 0.004146
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -142.0673064655 eV
energy without entropy= -142.0907260924 energy(sigma->0) = -142.07511301
d Force = 0.3344034E+00[-0.683E+00, 0.135E+01] d Energy = 0.2835651E+00 0.508E-01
d Force =-0.1422003E+02[-0.187E+02,-0.978E+01] d Ewald =-0.1433593E+02 0.116E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.335E+01 g(Stress)= 0.000E+00
retain information from N= 3 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 33.9935
eigenvalue spectrum of G is101.5793 0.0941 0.3070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 1) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.3494203E+00 (-0.5313288E+01)
number of electron 78.0000003 magnetization
augmentation part 10.8349235 magnetization
free energy = -0.142416720256E+03 energy without entropy= -0.142440741681E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 2) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1697131E+00 (-0.2607503E+00)
number of electron 78.0000004 magnetization
augmentation part 10.8567845 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7722
0.7722
free energy = -0.142586433383E+03 energy without entropy= -0.142598661935E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 3) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) : 0.1066138E-01 (-0.1254330E-01)
number of electron 78.0000004 magnetization
augmentation part 10.8432980 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0692
1.0692 1.0692
free energy = -0.142575772007E+03 energy without entropy= -0.142590099580E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 4) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.4967587E-02 (-0.3489237E-02)
number of electron 78.0000004 magnetization
augmentation part 10.8450624 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1508
1.5279 1.1568 0.7677
free energy = -0.142570804421E+03 energy without entropy= -0.142590508092E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 5) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.6222720E-03 (-0.1545533E-02)
number of electron 78.0000004 magnetization
augmentation part 10.8448167 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0808
1.5701 1.2021 0.7756 0.7756
free energy = -0.142570182149E+03 energy without entropy= -0.142594773346E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 6) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) : 0.9043186E-03 (-0.2405645E-03)
number of electron 78.0000004 magnetization
augmentation part 10.8443143 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2416
1.7197 1.7197 0.9381 0.9381 0.8925
free energy = -0.142569277830E+03 energy without entropy= -0.142595082163E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 7) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.2958913E-04 (-0.2438414E-03)
number of electron 78.0000004 magnetization
augmentation part 10.8382141 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2372
2.5642 1.5090 1.5090 0.7586 0.7586 0.3236
free energy = -0.142569307419E+03 energy without entropy= -0.142593134274E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 8) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.2877380E-04 (-0.1505564E-03)
number of electron 78.0000004 magnetization
augmentation part 10.8370064 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1242
2.3123 1.2832 1.2832 0.7366 0.7366 0.8350 0.6823
free energy = -0.142569278645E+03 energy without entropy= -0.142592892259E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 9) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.2634222E-03 (-0.1610553E-03)
number of electron 78.0000004 magnetization
augmentation part 10.8432637 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1480
2.2379 1.5378 1.3032 1.3032 0.8050 0.8050 0.5960 0.5960
free energy = -0.142569015223E+03 energy without entropy= -0.142594445078E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 10) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.2724733E-03 (-0.3162532E-04)
number of electron 78.0000004 magnetization
augmentation part 10.8426684 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1369
2.3973 1.4678 1.4678 1.0367 1.0367 0.7871 0.7871 0.6258 0.6258
free energy = -0.142569287697E+03 energy without entropy= -0.142594239646E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 11) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.7242755E-04 (-0.1156074E-04)
number of electron 78.0000004 magnetization
augmentation part 10.8418323 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1936
2.3323 1.7097 1.7097 1.1184 1.1184 1.1614 0.7650 0.7650 0.6282 0.6282
free energy = -0.142569360124E+03 energy without entropy= -0.142594066333E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 12) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.1932910E-03 (-0.5142324E-05)
number of electron 78.0000004 magnetization
augmentation part 10.8422307 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2045
2.4761 2.4761 1.2800 1.2800 1.1039 1.1039 0.6251 0.6251 0.7820 0.7820
0.7150
free energy = -0.142569553415E+03 energy without entropy= -0.142594384000E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 13) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.9099125E-04 (-0.1058950E-05)
number of electron 78.0000004 magnetization
augmentation part 10.8421619 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2820
3.0189 2.5165 1.5301 1.5301 1.0721 1.0721 0.6263 0.6263 1.0050 0.8385
0.8385 0.7097
free energy = -0.142569644406E+03 energy without entropy= -0.142594437335E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 14) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) :-0.1446318E-03 (-0.2414605E-05)
number of electron 78.0000004 magnetization
augmentation part 10.8419458 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3387
3.6758 2.4790 1.5150 1.5150 1.0882 1.0882 1.1938 1.1938 0.6263 0.6263
0.8280 0.8280 0.7450
free energy = -0.142569789038E+03 energy without entropy= -0.142594496194E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 15) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.6582004E-04 (-0.5899593E-06)
number of electron 78.0000004 magnetization
augmentation part 10.8419832 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3928
4.3895 2.4357 1.8033 1.8033 1.0874 1.0874 1.1445 1.1445 0.6268 0.6268
0.9608 0.8314 0.8314 0.7264
free energy = -0.142569854858E+03 energy without entropy= -0.142594588272E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 16) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.3730952E-04 (-0.3192094E-06)
number of electron 78.0000004 magnetization
augmentation part 10.8420218 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4972
5.8107 2.6582 1.8307 1.8307 1.2580 1.2580 1.0749 1.0749 0.6266 0.6266
1.0110 1.0110 0.7315 0.8278 0.8278
free energy = -0.142569892168E+03 energy without entropy= -0.142594628559E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 17) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.2497532E-04 (-0.1545176E-06)
number of electron 78.0000004 magnetization
augmentation part 10.8420584 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5684
6.5517 2.7440 2.0978 2.0978 1.3178 1.3178 1.0804 1.0804 0.6266 0.6266
1.1099 1.0083 1.0083 0.8458 0.8458 0.7354
free energy = -0.142569917143E+03 energy without entropy= -0.142594673338E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 18) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.1593242E-04 (-0.1554985E-06)
number of electron 78.0000004 magnetization
augmentation part 10.8420490 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6502
7.3261 3.3745 2.4866 1.7705 1.7705 1.2672 1.2672 1.0808 1.0808 0.6266
0.6266 1.0729 1.0729 0.8307 0.8307 0.7362 0.8329
free energy = -0.142569933076E+03 energy without entropy= -0.142594685210E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 19) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.6693631E-05 (-0.3938056E-07)
number of electron 78.0000004 magnetization
augmentation part 10.8420490 magnetization
free energy = -0.142569939769E+03 energy without entropy= -0.142594692528E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-111.0920 2 -60.0700 3 -58.8118 4 -58.3661 5 -58.3323
6 -58.8803 7 -58.9567 8 -42.0569 9 -42.0080 10 -41.5300
11 -41.3872 12 -41.5136 13 -41.2659 14 -42.0172 15 -42.1552
16 -42.2916 17 -42.2478 18 -42.1819 19 -43.3251 20 -42.6489
21 -44.0305 22 -44.4663 23 -43.2845 24 -79.3862 25 -78.8908
26 -79.5250 27 -80.4278
E-fermi : -5.4122 XC(G=0): -0.9904 alpha+bet : -0.5049
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.0209 2.00000
2 -25.7212 2.00000
3 -25.5458 2.00000
4 -25.5168 2.00000
5 -25.4266 2.00000
6 -24.8760 2.00000
7 -23.2863 2.00000
8 -22.7171 2.00000
9 -22.0767 2.00000
10 -21.2500 2.00000
11 -18.7958 2.00000
12 -17.8303 2.00000
13 -16.4438 2.00000
14 -14.0123 2.00000
15 -13.3584 2.00000
16 -12.7223 2.00000
17 -12.2449 2.00000
18 -11.7213 2.00000
19 -11.6573 2.00000
20 -10.6685 2.00000
21 -10.5455 2.00000
22 -10.3831 2.00000
23 -10.3080 2.00000
24 -10.1358 2.00000
25 -9.2034 2.00000
26 -9.0600 2.00000
27 -8.9712 2.00000
28 -8.6913 2.00000
29 -8.5278 2.00000
30 -8.2242 2.00000
31 -8.1210 2.00000
32 -7.7416 2.00000
33 -7.4399 2.00000
34 -7.1169 2.00000
35 -6.6990 2.00000
36 -6.4074 2.00000
37 -6.1647 2.00000
38 -5.6191 2.05666
39 -5.5594 1.94334
40 -3.5432 -0.00000
41 -0.6704 -0.00000
42 -0.5682 -0.00000
43 -0.4664 -0.00000
44 -0.2291 -0.00000
45 0.2613 0.00000
46 0.3498 0.00000
47 0.4334 0.00000
48 0.5476 0.00000
49 0.6364 0.00000
50 0.7097 0.00000
51 0.8846 0.00000
52 0.9079 0.00000
53 0.9646 0.00000
54 1.0181 0.00000
55 1.1205 0.00000
56 1.2233 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-25.174 0.009 -0.029 0.023 -0.008 7.635 -0.004 0.014
0.009 -25.131 0.012 0.021 -0.025 -0.004 7.615 -0.006
-0.029 0.012 -25.121 0.009 0.001 0.014 -0.006 7.610
0.023 0.021 0.009 -25.118 0.012 -0.011 -0.010 -0.004
-0.008 -0.025 0.001 0.012 -25.169 0.003 0.012 -0.000
7.635 -0.004 0.014 -0.011 0.003 2.382 0.003 -0.005
-0.004 7.615 -0.006 -0.010 0.012 0.003 2.391 0.001
0.014 -0.006 7.610 -0.004 -0.000 -0.005 0.001 2.393
-0.011 -0.010 -0.004 7.609 -0.005 0.003 0.004 0.002
0.003 0.012 -0.000 -0.005 7.633 -0.000 -0.003 0.000
0.001 -0.000 0.002 0.002 -0.000 -0.005 -0.008 -0.002
-0.005 -0.002 -0.005 -0.003 0.000 0.009 0.013 0.005
-0.006 0.000 0.000 -0.000 0.001 0.002 0.003 -0.000
-0.000 -0.000 0.001 -0.006 0.000 0.002 -0.004 0.001
-0.000 -0.000 0.004 0.001 -0.006 -0.003 0.002 -0.002
-0.010 0.000 0.001 -0.001 0.002 0.004 0.006 -0.001
-0.001 -0.000 0.002 -0.009 0.001 0.004 -0.008 0.003
-0.000 -0.001 0.006 0.002 -0.009 -0.006 0.004 -0.003
total augmentation occupancy for first ion, spin component: 1
2.000 0.001 0.000 -0.001 -0.000 0.003 0.004 -0.001 -0.000 -0.003 0.001 0.003 -0.002 -0.044 0.030 0.001
0.001 2.000 -0.001 -0.000 0.000 0.004 0.005 -0.002 -0.001 -0.001 -0.005 0.004 -0.080 0.024 -0.046 0.047
0.000 -0.001 2.001 0.001 0.001 -0.001 -0.002 0.007 0.006 0.004 0.005 0.004 0.025 0.022 0.029 -0.017
-0.001 -0.000 0.001 2.001 0.001 -0.000 -0.001 0.006 0.013 0.004 0.006 0.006 -0.047 0.115 0.063 0.029
-0.000 0.000 0.001 0.001 2.000 -0.003 -0.001 0.004 0.004 0.006 -0.001 0.000 0.050 0.072 0.065 -0.033
0.003 0.004 -0.001 -0.000 -0.003 0.053 0.009 -0.006 0.014 -0.028 0.016 -0.002 -0.143 -0.107 0.015 0.049
0.004 0.005 -0.002 -0.001 -0.001 0.009 0.061 -0.005 -0.005 -0.025 -0.002 0.009 -0.107 -0.025 -0.124 0.027
-0.001 -0.002 0.007 0.006 0.004 -0.006 -0.005 0.054 0.030 0.016 0.028 0.001 0.128 0.196 0.166 -0.039
-0.000 -0.001 0.006 0.013 0.004 0.014 -0.005 0.030 0.119 0.022 0.035 0.015 -0.147 0.209 0.322 0.034
-0.003 -0.001 0.004 0.004 0.006 -0.028 -0.025 0.016 0.022 0.071 -0.002 0.002 0.254 0.201 0.062 -0.085
0.001 -0.005 0.005 0.006 -0.001 0.016 -0.002 0.028 0.035 -0.002 1.734 0.057 -0.094 0.081 0.130 0.082
0.003 0.004 0.004 0.006 0.000 -0.002 0.009 0.001 0.015 0.002 0.057 0.011 -0.056 0.078 -0.004 0.017
-0.002 -0.080 0.025 -0.047 0.050 -0.143 -0.107 0.128 -0.147 0.254 -0.094 -0.056 2.671 0.394 0.105 -0.813
-0.044 0.024 0.022 0.115 0.072 -0.107 -0.025 0.196 0.209 0.201 0.081 0.078 0.394 3.182 0.786 -0.188
0.030 -0.046 0.029 0.063 0.065 0.015 -0.124 0.166 0.322 0.062 0.130 -0.004 0.105 0.786 2.791 -0.017
0.001 0.047 -0.017 0.029 -0.033 0.049 0.027 -0.039 0.034 -0.085 0.082 0.017 -0.813 -0.188 -0.017 0.272
0.028 -0.016 -0.015 -0.069 -0.044 0.033 0.013 -0.063 -0.063 -0.064 -0.097 -0.025 -0.187 -0.966 -0.332 0.074
-0.019 0.029 -0.018 -0.041 -0.039 -0.009 0.034 -0.053 -0.104 -0.023 -0.042 -0.001 -0.019 -0.329 -0.884 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 7.73819 7.73819 7.73819
Ewald 2618.16879 980.10155 1478.28587 695.29789 -32.55468 215.28794
Hartree 3879.50728 2450.56592 2775.81647 634.94159 -72.18472 104.18221
E(xc) -329.07387 -329.60745 -328.89026 0.11061 0.12248 0.33117
Local -7431.06676 -4372.30823 -5188.51089 -1315.59898 90.78958 -331.12869
n-local -101.89746 -101.88665 -98.13483 1.24814 1.31107 2.83344
augment 207.63599 207.73600 206.68080 -1.09377 1.21407 0.24668
Kinetic 1140.66645 1151.22984 1141.47304 -18.01164 11.52996 14.71119
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.3214008 -6.4308302 -5.5415965 -3.1061575 0.2277570 6.4639376
in kB -3.9503288 -3.0528386 -2.6307023 -1.4745526 0.1081206 3.0685553
external PRESSURE = -3.2112899 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
-----------------------------------------------------------------------------------------------
-.247E+02 0.765E+02 0.134E+02 0.284E+02 -.740E+02 -.166E+02 -.383E+01 -.219E+01 0.328E+01 0.849E-03 -.721E-03 -.784E-03
0.981E+01 0.144E+02 0.931E+02 -.953E+01 -.142E+02 -.928E+02 -.338E+00 -.199E+00 -.187E+00 -.139E-03 -.842E-04 0.779E-04
0.530E+02 -.217E+03 0.299E+02 -.532E+02 0.217E+03 -.285E+02 0.354E-01 -.542E+00 -.146E+01 -.809E-04 -.901E-04 -.163E-04
-.865E+02 -.186E+03 -.122E+03 0.870E+02 0.186E+03 0.123E+03 -.498E+00 -.152E-01 -.928E+00 -.135E-03 -.804E-04 -.681E-04
-.220E+03 -.262E+01 -.839E+02 0.220E+03 0.252E+01 0.851E+02 -.470E+00 0.277E-01 -.112E+01 -.250E-03 -.829E-05 -.224E-04
-.187E+03 0.818E+02 0.114E+03 0.188E+03 -.826E+02 -.113E+03 -.903E+00 0.782E+00 -.128E+01 -.265E-03 -.119E-04 0.566E-04
0.376E+02 -.749E+01 0.226E+03 -.381E+02 0.694E+01 -.226E+03 0.483E+00 0.487E+00 0.624E+00 -.432E-04 -.482E-04 0.167E-03
-.851E+01 -.827E+02 0.530E+02 0.948E+01 0.864E+02 -.568E+02 -.101E+01 -.362E+01 0.372E+01 -.182E-04 -.166E-05 -.495E-05
0.624E+02 -.601E+02 -.161E+02 -.676E+02 0.614E+02 0.180E+02 0.513E+01 -.122E+01 -.193E+01 -.103E-04 -.156E-04 -.718E-05
-.453E+02 -.838E+02 -.126E+02 0.480E+02 0.886E+02 0.124E+02 -.271E+01 -.483E+01 0.188E+00 -.367E-04 -.754E-05 -.151E-04
0.676E+01 -.329E+02 -.809E+02 -.898E+01 0.325E+02 0.861E+02 0.225E+01 0.376E+00 -.513E+01 -.249E-04 -.136E-04 -.213E-04
-.915E+02 -.190E+02 -.943E+01 0.968E+02 0.203E+02 0.943E+01 -.533E+01 -.143E+01 -.183E-01 -.544E-04 -.309E-05 0.885E-05
-.400E+02 0.415E+02 -.603E+02 0.393E+02 -.454E+02 0.644E+02 0.683E+00 0.387E+01 -.404E+01 -.450E-04 -.261E-05 -.976E-05
-.487E+02 0.747E+02 0.269E+02 0.499E+02 -.801E+02 -.276E+02 -.129E+01 0.538E+01 0.727E+00 -.647E-04 -.637E-05 0.100E-04
-.650E+02 -.235E+02 0.683E+02 0.674E+02 0.258E+02 -.721E+02 -.252E+01 -.243E+01 0.381E+01 -.602E-04 0.154E-05 0.621E-05
-.247E+02 -.425E+02 0.767E+02 0.272E+02 0.458E+02 -.799E+02 -.257E+01 -.330E+01 0.320E+01 -.277E-05 0.818E-05 0.228E-04
0.637E+02 -.259E+02 0.473E+02 -.691E+02 0.274E+02 -.476E+02 0.535E+01 -.151E+01 0.284E+00 0.208E-05 -.126E-04 0.413E-04
-.553E+01 0.572E+02 0.658E+02 0.610E+01 -.624E+02 -.680E+02 -.583E+00 0.510E+01 0.224E+01 -.134E-04 -.152E-04 0.421E-04
0.835E+02 0.452E+02 0.685E+02 -.889E+02 -.443E+02 -.722E+02 0.599E+01 -.131E+01 0.432E+01 0.106E-03 -.506E-04 0.625E-04
0.771E+02 0.448E+02 -.817E+02 -.788E+02 -.469E+02 0.834E+02 0.329E+01 0.365E+01 -.355E+01 -.557E-04 -.410E-04 0.458E-04
0.131E+02 0.815E+02 -.106E+03 -.163E+02 -.877E+02 0.112E+03 0.316E+01 0.579E+01 -.532E+01 -.465E-05 -.136E-04 -.162E-04
-.173E+02 -.116E+02 0.934E+02 0.217E+02 0.125E+02 -.978E+02 -.576E+01 -.612E+00 0.432E+01 0.526E-04 -.249E-04 -.136E-04
0.565E+02 -.723E+02 -.261E+02 -.567E+02 0.759E+02 0.310E+02 -.413E+00 -.439E+01 -.496E+01 -.542E-05 0.243E-04 -.110E-05
0.415E+02 0.449E+03 0.651E+02 -.186E+02 -.475E+03 -.502E+02 -.231E+02 0.261E+02 -.152E+02 0.139E-03 -.112E-03 -.203E-04
0.265E+03 -.169E+03 -.268E+03 -.258E+03 0.198E+03 0.262E+03 -.806E+01 -.302E+02 0.684E+01 -.228E-03 -.314E-04 -.491E-05
-.246E+03 0.587E+02 -.357E+03 0.276E+03 -.315E+02 0.352E+03 -.286E+02 -.271E+02 0.517E+01 0.191E-04 -.232E-04 -.129E-03
0.367E+03 0.185E+02 0.187E+03 -.401E+03 -.430E+02 -.189E+03 0.354E+02 0.253E+02 0.160E+01 0.977E-04 -.243E-03 -.203E-03
-----------------------------------------------------------------------------------------------
0.261E+02 0.808E+01 0.473E+01 0.000E+00 -.497E-13 -.142E-12 -.261E+02 -.808E+01 -.474E+01 -.272E-03 -.163E-02 -.797E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.15108 7.26858 8.17495 -0.147812 0.270240 0.119607
8.88383 8.87361 6.34234 -0.053844 -0.001068 0.126332
8.77915 10.22458 7.02225 -0.169487 -0.058087 -0.031846
9.86861 10.27878 8.10663 0.012825 -0.017575 0.126124
10.80608 9.07150 7.84080 -0.047764 -0.078171 0.141581
10.34863 8.49114 6.49971 -0.246533 -0.076112 0.057664
8.28731 8.73727 4.96673 -0.043051 -0.061710 0.205783
8.99888 10.97060 6.23048 -0.045027 0.035146 -0.034616
7.77515 10.45833 7.39358 -0.048040 0.106069 -0.035767
10.40609 11.23580 8.05672 0.010979 -0.000484 0.046931
9.42362 10.20545 9.10759 0.020129 0.018605 0.041332
11.86751 9.36061 7.83035 -0.044853 -0.053690 -0.020807
10.67332 8.31286 8.62537 0.029102 0.025642 0.046807
10.59370 7.43091 6.35380 -0.115086 -0.086441 0.013539
10.86991 9.02831 5.67037 -0.161612 -0.074049 0.019325
8.83988 9.43844 4.30485 -0.036555 -0.056427 0.030176
7.23197 9.03153 4.92415 -0.083689 0.010854 -0.001066
8.40449 7.73527 4.53690 -0.019675 -0.087047 0.039837
5.83955 5.56483 7.00394 0.519320 -0.363565 0.678943
4.94485 7.46822 9.94503 1.663363 1.544205 -1.836145
7.98599 6.53496 10.31386 -0.096118 -0.467462 0.739151
5.66756 7.58731 6.39175 -1.344932 0.244938 -0.021868
4.96284 8.17058 7.71155 -0.577898 -0.834107 0.008246
6.62919 5.36647 7.58113 -0.177008 0.639371 -0.250092
5.50129 8.13093 9.34788 -0.498194 -1.413465 0.954854
8.36379 7.19634 9.72713 0.794509 0.029218 -0.098108
4.84519 7.48262 6.95811 0.906953 0.805174 -1.065916
-----------------------------------------------------------------------------------
total drift: 0.000698 -0.005190 -0.003376
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -142.5699397692 eV
energy without entropy= -142.5946925284 energy(sigma->0) = -142.57819069
d Force = 0.4746523E+00[ 0.642E-01, 0.885E+00] d Energy = 0.5026333E+00-0.280E-01
d Force = 0.2383338E+00[-0.125E+01, 0.173E+01] d Ewald = 0.3000670E+00-0.617E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.984E+00 g(Stress)= 0.000E+00
retain information from N= 4 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 29.1517
eigenvalue spectrum of G is103.2422 12.9952 0.0982 0.2711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 1) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.1454732E+00 (-0.1739837E+01)
number of electron 78.0000022 magnetization
augmentation part 10.8544742 magnetization
free energy = -0.142715406277E+03 energy without entropy= -0.142739439726E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 2) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.3906063E-01 (-0.5284995E-01)
number of electron 78.0000022 magnetization
augmentation part 10.8528282 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9481
0.9481
free energy = -0.142754466903E+03 energy without entropy= -0.142774993462E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 3) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) : 0.1093067E-02 (-0.3830083E-02)
number of electron 78.0000022 magnetization
augmentation part 10.8476126 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0648
1.0648 1.0648
free energy = -0.142753373835E+03 energy without entropy= -0.142770616723E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 4) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.1997934E-02 (-0.6846228E-03)
number of electron 78.0000022 magnetization
augmentation part 10.8480159 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2406
1.7516 1.2080 0.7623
free energy = -0.142751375901E+03 energy without entropy= -0.142765438995E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 5) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) : 0.1410754E-02 (-0.4317685E-03)
number of electron 78.0000022 magnetization
augmentation part 10.8484205 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2899
2.1365 0.9616 0.9616 1.0997
free energy = -0.142749965147E+03 energy without entropy= -0.142762118823E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 6) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) : 0.4327205E-03 (-0.1953370E-03)
number of electron 78.0000022 magnetization
augmentation part 10.8481231 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3917
2.2174 1.5136 1.5136 0.8570 0.8570
free energy = -0.142749532426E+03 energy without entropy= -0.142761546479E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 7) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) : 0.1890838E-03 (-0.6059873E-04)
number of electron 78.0000022 magnetization
augmentation part 10.8477335 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3270
2.3781 1.6907 1.3020 0.8056 0.8927 0.8927
free energy = -0.142749343343E+03 energy without entropy= -0.142761287308E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 8) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) : 0.3834981E-04 (-0.1427652E-04)
number of electron 78.0000022 magnetization
augmentation part 10.8478784 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3741
2.4781 2.4781 1.0112 1.0112 1.0006 0.8198 0.8198
free energy = -0.142749304993E+03 energy without entropy= -0.142761172378E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 9) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.5611044E-04 (-0.1201332E-04)
number of electron 78.0000022 magnetization
augmentation part 10.8477565 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3879
2.5521 2.5521 1.0739 1.0739 1.0886 1.0886 0.8372 0.8372
free energy = -0.142749361103E+03 energy without entropy= -0.142761195746E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 10) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1042811E-03 (-0.3218889E-05)
number of electron 78.0000022 magnetization
augmentation part 10.8479065 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4506
3.2499 2.6223 1.3967 1.3967 1.0146 1.0146 0.7833 0.7887 0.7887
free energy = -0.142749465384E+03 energy without entropy= -0.142761290313E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 11) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.1425231E-03 (-0.1330669E-05)
number of electron 78.0000022 magnetization
augmentation part 10.8478147 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5268
3.9358 2.5419 1.7680 1.4217 1.0320 1.0320 1.0840 0.8325 0.8325 0.7879
free energy = -0.142749607907E+03 energy without entropy= -0.142761424207E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 12) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.1523909E-03 (-0.1443920E-05)
number of electron 78.0000022 magnetization
augmentation part 10.8477247 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5681
4.5634 2.5140 2.0227 1.4972 0.9980 0.9980 1.2024 0.8368 0.8368 0.8900
0.8900
free energy = -0.142749760298E+03 energy without entropy= -0.142761573377E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 13) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.9294961E-04 (-0.5844895E-06)
number of electron 78.0000022 magnetization
augmentation part 10.8477676 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6547
5.5930 2.6468 2.2932 1.6101 1.3952 1.0143 1.0143 0.8251 0.8868 0.8868
0.8453 0.8453
free energy = -0.142749853248E+03 energy without entropy= -0.142761665531E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 14) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.4899577E-04 (-0.2705933E-06)
number of electron 78.0000022 magnetization
augmentation part 10.8477815 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6876
5.8974 2.9274 2.3216 1.7166 1.7166 0.9934 0.9934 0.8351 0.8351 1.0059
1.0059 0.9226 0.7680
free energy = -0.142749902244E+03 energy without entropy= -0.142761715933E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 15) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.3733355E-04 (-0.1794846E-06)
number of electron 78.0000022 magnetization
augmentation part 10.8477656 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7874
7.0390 3.2476 2.2759 2.2759 1.6829 0.9980 0.9980 1.2559 0.8461 0.8461
0.9492 0.9492 0.8299 0.8299
free energy = -0.142749939577E+03 energy without entropy= -0.142761753000E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 16) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.1931373E-04 (-0.8966768E-07)
number of electron 78.0000022 magnetization
augmentation part 10.8477651 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8218
7.4737 3.4665 2.4662 2.4662 1.5701 1.5701 0.9943 0.9943 1.0426 1.0426
0.8409 0.8409 0.8969 0.8969 0.7652
free energy = -0.142749958891E+03 energy without entropy= -0.142761771974E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 17) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.8867379E-05 (-0.5212924E-07)
number of electron 78.0000022 magnetization
augmentation part 10.8477651 magnetization
free energy = -0.142749967758E+03 energy without entropy= -0.142761780963E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-111.0410 2 -59.9939 3 -58.7587 4 -58.3245 5 -58.2836
6 -58.8326 7 -58.9146 8 -41.9416 9 -41.9695 10 -41.4749
11 -41.3614 12 -41.4649 13 -41.2540 14 -41.9560 15 -42.0667
16 -42.1831 17 -42.1853 18 -42.1042 19 -43.7033 20 -43.0432
21 -43.5106 22 -44.5194 23 -43.5615 24 -79.3428 25 -79.1897
26 -79.4675 27 -80.4839
E-fermi : -5.3281 XC(G=0): -0.9947 alpha+bet : -0.5049
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9205 2.00000
2 -25.7067 2.00000
3 -25.5171 2.00000
4 -25.4669 2.00000
5 -25.3795 2.00000
6 -24.9762 2.00000
7 -23.1945 2.00000
8 -22.7658 2.00000
9 -22.3934 2.00000
10 -21.2044 2.00000
11 -18.7397 2.00000
12 -17.7558 2.00000
13 -16.3968 2.00000
14 -13.9725 2.00000
15 -13.3025 2.00000
16 -12.9654 2.00000
17 -12.2032 2.00000
18 -11.7040 2.00000
19 -11.6156 2.00000
20 -10.6009 2.00000
21 -10.4721 2.00000
22 -10.4604 2.00000
23 -10.3183 2.00000
24 -10.0636 2.00000
25 -9.1873 2.00000
26 -9.1009 2.00000
27 -8.9577 2.00000
28 -8.6348 2.00000
29 -8.4940 2.00000
30 -8.1867 2.00000
31 -8.0593 2.00000
32 -7.7625 2.00000
33 -7.4017 2.00000
34 -7.1448 2.00000
35 -6.7202 2.00000
36 -6.4188 2.00000
37 -6.2477 2.00000
38 -5.8912 2.00050
39 -5.4963 1.99950
40 -3.4805 -0.00000
41 -0.6682 -0.00000
42 -0.5829 -0.00000
43 -0.4075 -0.00000
44 -0.2139 -0.00000
45 0.2638 0.00000
46 0.3711 0.00000
47 0.4495 0.00000
48 0.5596 0.00000
49 0.6375 0.00000
50 0.7124 0.00000
51 0.8610 0.00000
52 0.9142 0.00000
53 0.9815 0.00000
54 1.0242 0.00000
55 1.1259 0.00000
56 1.2245 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-25.130 0.007 -0.031 0.023 -0.008 7.611 -0.003 0.015
0.007 -25.090 0.012 0.023 -0.025 -0.003 7.593 -0.006
-0.031 0.012 -25.082 0.008 0.003 0.015 -0.006 7.589
0.023 0.023 0.008 -25.079 0.010 -0.011 -0.011 -0.004
-0.008 -0.025 0.003 0.010 -25.126 0.003 0.012 -0.001
7.611 -0.003 0.015 -0.011 0.003 2.393 0.003 -0.005
-0.003 7.593 -0.006 -0.011 0.012 0.003 2.401 0.001
0.015 -0.006 7.589 -0.004 -0.001 -0.005 0.001 2.403
-0.011 -0.011 -0.004 7.588 -0.004 0.003 0.005 0.002
0.003 0.012 -0.001 -0.004 7.610 -0.001 -0.003 0.000
0.001 -0.000 0.002 0.001 -0.000 -0.005 -0.008 -0.002
-0.005 -0.002 -0.005 -0.003 0.000 0.009 0.013 0.005
-0.008 0.002 0.001 -0.000 0.001 0.001 0.003 -0.000
-0.000 -0.001 0.003 -0.007 0.000 0.002 -0.004 0.001
-0.001 -0.000 0.005 0.003 -0.007 -0.003 0.002 -0.001
-0.012 0.003 0.002 -0.001 0.003 0.002 0.006 -0.001
-0.001 -0.001 0.005 -0.011 0.001 0.004 -0.007 0.002
-0.001 -0.001 0.008 0.005 -0.012 -0.006 0.004 -0.002
total augmentation occupancy for first ion, spin component: 1
2.000 0.001 0.000 -0.001 -0.000 0.004 0.003 -0.001 0.000 -0.004 0.001 0.003 0.006 -0.046 0.036 -0.005
0.001 2.000 -0.001 -0.000 0.000 0.003 0.005 -0.002 -0.001 -0.002 -0.005 0.004 -0.093 0.029 -0.048 0.055
0.000 -0.001 2.001 0.001 0.001 -0.001 -0.002 0.006 0.005 0.004 0.004 0.003 0.023 0.004 0.020 -0.016
-0.001 -0.000 0.001 2.001 0.001 -0.000 -0.001 0.005 0.013 0.003 0.005 0.005 -0.049 0.116 0.052 0.031
-0.000 0.000 0.001 0.001 2.000 -0.003 -0.002 0.004 0.003 0.006 -0.001 0.000 0.047 0.072 0.074 -0.031
0.004 0.003 -0.001 -0.000 -0.003 0.055 0.007 -0.006 0.015 -0.030 0.018 -0.002 -0.153 -0.117 0.022 0.053
0.003 0.005 -0.002 -0.001 -0.002 0.007 0.063 -0.005 -0.006 -0.025 -0.000 0.010 -0.114 -0.022 -0.134 0.029
-0.001 -0.002 0.006 0.005 0.004 -0.006 -0.005 0.051 0.027 0.016 0.023 -0.001 0.130 0.177 0.159 -0.040
0.000 -0.001 0.005 0.013 0.003 0.015 -0.006 0.027 0.117 0.019 0.029 0.013 -0.156 0.175 0.323 0.037
-0.004 -0.002 0.004 0.003 0.006 -0.030 -0.025 0.016 0.019 0.072 -0.002 0.001 0.263 0.204 0.052 -0.089
0.001 -0.005 0.004 0.005 -0.001 0.018 -0.000 0.023 0.029 -0.002 1.736 0.056 -0.087 0.049 0.110 0.081
0.003 0.004 0.003 0.005 0.000 -0.002 0.010 -0.001 0.013 0.001 0.056 0.011 -0.057 0.076 -0.014 0.018
0.006 -0.093 0.023 -0.049 0.047 -0.153 -0.114 0.130 -0.156 0.263 -0.087 -0.057 2.749 0.430 0.097 -0.844
-0.046 0.029 0.004 0.116 0.072 -0.117 -0.022 0.177 0.175 0.204 0.049 0.076 0.430 3.114 0.659 -0.205
0.036 -0.048 0.020 0.052 0.074 0.022 -0.134 0.159 0.323 0.052 0.110 -0.014 0.097 0.659 2.831 -0.008
-0.005 0.055 -0.016 0.031 -0.031 0.053 0.029 -0.040 0.037 -0.089 0.081 0.018 -0.844 -0.205 -0.008 0.284
0.030 -0.019 -0.004 -0.071 -0.044 0.037 0.012 -0.057 -0.050 -0.065 -0.084 -0.024 -0.204 -0.940 -0.282 0.081
-0.023 0.030 -0.012 -0.034 -0.045 -0.012 0.038 -0.051 -0.105 -0.020 -0.031 0.002 -0.010 -0.278 -0.901 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.73819 7.73819 7.73819
Ewald 2637.02679 970.86101 1480.05583 691.61346 -30.01863 214.22514
Hartree 3890.83305 2448.24216 2778.42953 633.98903 -76.02783 107.79625
E(xc) -329.13082 -329.70987 -328.97153 0.11190 0.13224 0.29996
Local -7459.48198 -4363.58296 -5191.54335 -1311.37234 94.10263 -332.72142
n-local -102.04354 -101.80070 -98.56411 1.47781 1.38764 2.41908
augment 207.55419 207.87950 206.67586 -1.16278 1.10246 0.27371
Kinetic 1140.13173 1153.85770 1140.44071 -18.26181 10.21182 14.45063
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.3723976 -6.5149792 -5.7388690 -3.6047164 0.8903202 6.7433537
in kB -3.4998188 -3.0927858 -2.7243513 -1.7112281 0.4226521 3.2011995
external PRESSURE = -3.1056520 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
-----------------------------------------------------------------------------------------------
-.269E+02 0.754E+02 0.556E+01 0.317E+02 -.725E+02 -.964E+01 -.438E+01 -.260E+01 0.415E+01 0.508E-03 0.223E-03 -.312E-03
0.956E+01 0.140E+02 0.932E+02 -.939E+01 -.139E+02 -.928E+02 -.398E+00 -.245E+00 -.187E+00 0.734E-04 0.622E-04 0.416E-04
0.523E+02 -.218E+03 0.295E+02 -.524E+02 0.218E+03 -.281E+02 0.164E+00 -.365E+00 -.144E+01 0.769E-04 0.669E-04 0.297E-04
-.865E+02 -.187E+03 -.121E+03 0.870E+02 0.187E+03 0.122E+03 -.516E+00 0.495E-02 -.944E+00 0.123E-03 0.258E-05 0.148E-04
-.220E+03 -.266E+01 -.832E+02 0.220E+03 0.256E+01 0.843E+02 -.450E+00 0.103E+00 -.120E+01 0.231E-03 -.186E-04 0.808E-04
-.188E+03 0.822E+02 0.114E+03 0.189E+03 -.831E+02 -.112E+03 -.730E+00 0.810E+00 -.131E+01 0.228E-03 -.225E-04 0.409E-04
0.376E+02 -.709E+01 0.227E+03 -.381E+02 0.655E+01 -.227E+03 0.446E+00 0.517E+00 0.374E+00 0.233E-04 0.109E-04 -.127E-03
-.868E+01 -.826E+02 0.527E+02 0.962E+01 0.861E+02 -.563E+02 -.101E+01 -.358E+01 0.365E+01 0.221E-04 -.489E-05 0.877E-05
0.624E+02 -.606E+02 -.161E+02 -.676E+02 0.620E+02 0.180E+02 0.515E+01 -.128E+01 -.194E+01 0.226E-04 0.145E-06 0.817E-05
-.452E+02 -.837E+02 -.124E+02 0.479E+02 0.885E+02 0.123E+02 -.269E+01 -.481E+01 0.199E+00 0.320E-04 -.174E-04 -.681E-05
0.677E+01 -.331E+02 -.809E+02 -.904E+01 0.328E+02 0.862E+02 0.226E+01 0.371E+00 -.515E+01 0.149E-04 -.160E-04 0.135E-04
-.915E+02 -.190E+02 -.909E+01 0.968E+02 0.203E+02 0.906E+01 -.531E+01 -.143E+01 0.895E-02 0.374E-04 -.481E-05 0.733E-05
-.403E+02 0.416E+02 -.604E+02 0.396E+02 -.456E+02 0.646E+02 0.680E+00 0.392E+01 -.409E+01 0.264E-04 -.399E-05 0.111E-04
-.489E+02 0.746E+02 0.270E+02 0.501E+02 -.800E+02 -.277E+02 -.132E+01 0.535E+01 0.735E+00 0.434E-04 -.158E-04 0.784E-05
-.651E+02 -.233E+02 0.682E+02 0.674E+02 0.256E+02 -.718E+02 -.249E+01 -.239E+01 0.376E+01 0.451E-04 0.995E-05 0.257E-05
-.245E+02 -.422E+02 0.767E+02 0.269E+02 0.453E+02 -.798E+02 -.252E+01 -.324E+01 0.317E+01 0.131E-04 0.121E-04 -.233E-04
0.634E+02 -.260E+02 0.477E+02 -.687E+02 0.275E+02 -.480E+02 0.531E+01 -.152E+01 0.332E+00 -.791E-05 0.564E-05 -.242E-04
-.562E+01 0.570E+02 0.660E+02 0.616E+01 -.620E+02 -.682E+02 -.582E+00 0.503E+01 0.225E+01 0.114E-04 -.147E-04 -.260E-04
0.874E+02 0.466E+02 0.696E+02 -.950E+02 -.454E+02 -.746E+02 0.686E+01 -.127E+01 0.484E+01 0.115E-04 0.395E-04 0.105E-05
0.792E+02 0.459E+02 -.832E+02 -.814E+02 -.486E+02 0.855E+02 0.358E+01 0.394E+01 -.379E+01 -.543E-04 -.637E-04 0.791E-04
0.132E+02 0.776E+02 -.102E+03 -.154E+02 -.818E+02 0.107E+03 0.284E+01 0.492E+01 -.462E+01 0.117E-03 0.215E-03 -.167E-03
-.175E+02 -.114E+02 0.938E+02 0.220E+02 0.123E+02 -.982E+02 -.579E+01 -.576E+00 0.444E+01 0.105E-03 0.990E-05 -.226E-04
0.582E+02 -.698E+02 -.303E+02 -.582E+02 0.738E+02 0.360E+02 -.359E+00 -.445E+01 -.554E+01 0.388E-04 0.453E-04 0.355E-04
0.392E+02 0.451E+03 0.656E+02 -.135E+02 -.476E+03 -.496E+02 -.248E+02 0.257E+02 -.154E+02 0.180E-03 0.489E-03 0.924E-04
0.268E+03 -.172E+03 -.271E+03 -.260E+03 0.202E+03 0.265E+03 -.840E+01 -.308E+02 0.723E+01 0.212E-03 -.402E-04 -.752E-04
-.245E+03 0.641E+02 -.353E+03 0.274E+03 -.398E+02 0.349E+03 -.287E+02 -.255E+02 0.521E+01 -.304E-05 0.139E-03 -.316E-04
0.364E+03 0.162E+02 0.189E+03 -.399E+03 -.409E+02 -.194E+03 0.354E+02 0.250E+02 0.347E+01 0.293E-03 -.635E-04 0.154E-03
-----------------------------------------------------------------------------------------------
0.277E+02 0.826E+01 0.175E+01 -.568E-13 0.142E-12 0.853E-13 -.277E+02 -.828E+01 -.176E+01 0.243E-02 0.105E-02 -.187E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.14377 7.27801 8.17756 0.441990 0.285028 0.066897
8.88171 8.87404 6.34672 -0.228748 -0.130671 0.169341
8.77363 10.22083 7.02169 0.052702 0.213676 -0.009798
9.86911 10.27763 8.11050 -0.061699 0.018166 -0.017485
10.80403 9.06915 7.84545 -0.038555 0.005326 -0.039658
10.33899 8.48807 6.50274 0.017690 -0.043604 0.039631
8.28556 8.73465 4.97529 -0.051800 -0.023674 -0.092655
8.99747 10.97267 6.22851 -0.061628 -0.073769 0.070604
7.77301 10.46231 7.39244 -0.087967 0.086256 -0.019623
10.40670 11.23613 8.05847 -0.012781 -0.042592 0.041804
9.42416 10.20615 9.10942 -0.009006 0.014327 0.099417
11.86608 9.35874 7.82968 -0.066231 -0.064654 -0.025737
10.67434 8.31358 8.62721 0.006308 -0.067417 0.146665
10.58962 7.42781 6.35427 -0.156139 -0.045318 0.027691
10.86461 9.02609 5.67043 -0.215639 -0.117726 0.111438
8.83894 9.43689 4.30543 -0.098529 -0.141319 0.135725
7.22895 9.03191 4.92404 -0.016225 -0.016516 0.031793
8.40377 7.73202 4.53818 -0.035225 -0.000966 0.113253
5.85389 5.55366 7.02493 -0.684844 -0.057039 -0.222815
4.96843 7.47728 9.92130 1.349667 1.194989 -1.434400
7.98309 6.51936 10.33920 0.626257 0.738089 -0.373734
5.65587 7.60353 6.36877 -1.256229 0.315449 0.124413
4.94374 8.14310 7.71337 -0.374463 -0.352683 0.157762
6.62733 5.38789 7.57569 0.969536 0.235526 0.657622
5.51989 8.12621 9.33915 -0.452736 -1.094275 0.755024
8.39309 7.19621 9.72660 -0.195064 -1.156622 0.795171
4.83968 7.50191 6.94088 0.639358 0.322017 -1.308343
-----------------------------------------------------------------------------------
total drift: -0.002695 -0.022808 -0.010361
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -142.7499677583 eV
energy without entropy= -142.7617809630 energy(sigma->0) = -142.75390549
d Force = 0.1807107E+00[ 0.859E-01, 0.275E+00] d Energy = 0.1800280E+00 0.683E-03
d Force =-0.1138514E+02[-0.116E+02,-0.111E+02] d Ewald =-0.1138736E+02 0.222E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.830E+00 g(Stress)= 0.000E+00
retain information from N= 5 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 25.7740
eigenvalue spectrum of G is104.5821 23.7379 0.0985 0.2258 0.2258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 1) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.1359423E+00 (-0.2413723E+01)
number of electron 78.0000023 magnetization
augmentation part 10.8625581 magnetization
free energy = -0.142885901223E+03 energy without entropy= -0.142897508505E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 2) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.5764496E-01 (-0.7043811E-01)
number of electron 78.0000023 magnetization
augmentation part 10.8647094 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8103
0.8103
free energy = -0.142943546183E+03 energy without entropy= -0.142955186808E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 3) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) : 0.2981626E-02 (-0.2905884E-02)
number of electron 78.0000023 magnetization
augmentation part 10.8596265 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1142
1.1142 1.1142
free energy = -0.142940564557E+03 energy without entropy= -0.142952270115E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 4) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.9305260E-03 (-0.5739198E-03)
number of electron 78.0000023 magnetization
augmentation part 10.8584768 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3217
2.1324 0.9163 0.9163
free energy = -0.142939634031E+03 energy without entropy= -0.142951285457E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 5) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.5467771E-03 (-0.3404635E-03)
number of electron 78.0000023 magnetization
augmentation part 10.8578101 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2827
2.1999 0.9078 1.0116 1.0116
free energy = -0.142940180808E+03 energy without entropy= -0.142951835022E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 6) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.1415590E-03 (-0.1633209E-03)
number of electron 78.0000023 magnetization
augmentation part 10.8578309 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1835
2.2247 1.0184 1.0184 0.8281 0.8281
free energy = -0.142940322367E+03 energy without entropy= -0.142951990588E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 7) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.2639341E-04 (-0.1402879E-04)
number of electron 78.0000023 magnetization
augmentation part 10.8579186 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2936
2.2840 1.3659 1.3659 0.8631 0.9414 0.9414
free energy = -0.142940348760E+03 energy without entropy= -0.142952013111E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 8) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.9802566E-04 (-0.9900842E-05)
number of electron 78.0000023 magnetization
augmentation part 10.8580597 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2713
2.4563 1.4682 1.4682 0.9059 0.9059 0.8474 0.8474
free energy = -0.142940446786E+03 energy without entropy= -0.142952105761E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 9) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.6246136E-04 (-0.1326895E-05)
number of electron 78.0000023 magnetization
augmentation part 10.8580728 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2834
2.5224 2.0289 0.9299 0.9299 1.1026 1.1026 0.8256 0.8256
free energy = -0.142940509247E+03 energy without entropy= -0.142952168183E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 10) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.7781366E-04 (-0.8242790E-06)
number of electron 78.0000023 magnetization
augmentation part 10.8580919 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3961
2.7017 2.5387 1.4484 1.4484 0.9258 0.9258 0.9027 0.9027 0.7708
free energy = -0.142940587061E+03 energy without entropy= -0.142952246043E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 11) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.1154877E-03 (-0.1061617E-05)
number of electron 78.0000023 magnetization
augmentation part 10.8580840 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4843
3.7525 2.5314 1.5023 1.5023 0.9317 0.9317 1.0151 1.0151 0.7912 0.8693
free energy = -0.142940702549E+03 energy without entropy= -0.142952360967E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 12) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.5823187E-04 (-0.6188865E-06)
number of electron 78.0000023 magnetization
augmentation part 10.8580481 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5457
4.4641 2.5133 1.7282 1.4713 1.4713 0.9293 0.9293 0.9017 0.9017 0.8864
0.8056
free energy = -0.142940760781E+03 energy without entropy= -0.142952418964E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 13) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.4115850E-04 (-0.3342734E-06)
number of electron 78.0000023 magnetization
augmentation part 10.8580282 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6381
5.2789 2.4752 2.3772 1.5268 1.5268 0.9282 0.9282 1.0303 1.0303 0.8028
0.8760 0.8760
free energy = -0.142940801939E+03 energy without entropy= -0.142952460005E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 14) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.1997069E-04 (-0.1502381E-06)
number of electron 78.0000023 magnetization
augmentation part 10.8580407 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6848
6.2314 2.7049 1.9387 1.9387 0.9275 0.9275 1.2959 1.2959 0.9739 0.9739
1.0780 0.8083 0.8083
free energy = -0.142940821910E+03 energy without entropy= -0.142952479995E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 15) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.8330110E-05 (-0.6274016E-07)
number of electron 78.0000023 magnetization
augmentation part 10.8580407 magnetization
free energy = -0.142940830240E+03 energy without entropy= -0.142952488349E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-111.0393 2 -59.9861 3 -58.7505 4 -58.3222 5 -58.2758
6 -58.8195 7 -58.9069 8 -41.9528 9 -41.9449 10 -41.4667
11 -41.3475 12 -41.4608 13 -41.2222 14 -41.9432 15 -42.0669
16 -42.1933 17 -42.1794 18 -42.1034 19 -43.2970 20 -43.3277
21 -43.8270 22 -44.6283 23 -43.5301 24 -79.3721 25 -79.2886
26 -79.3719 27 -80.4688
E-fermi : -5.3621 XC(G=0): -0.9957 alpha+bet : -0.5049
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8973 2.00000
2 -25.7187 2.00000
3 -25.5089 2.00000
4 -25.4598 2.00000
5 -25.3791 2.00000
6 -24.9906 2.00000
7 -23.2545 2.00000
8 -22.6683 2.00000
9 -22.5885 2.00000
10 -21.1870 2.00000
11 -18.7276 2.00000
12 -17.7421 2.00000
13 -16.3877 2.00000
14 -13.9608 2.00000
15 -13.3022 2.00000
16 -13.0518 2.00000
17 -12.2298 2.00000
18 -11.7176 2.00000
19 -11.6043 2.00000
20 -10.6260 2.00000
21 -10.5113 2.00000
22 -10.4463 2.00000
23 -10.2951 2.00000
24 -10.0540 2.00000
25 -9.1711 2.00000
26 -9.1012 2.00000
27 -8.9450 2.00000
28 -8.6140 2.00000
29 -8.4786 2.00000
30 -8.1805 2.00000
31 -8.0474 2.00000
32 -7.7104 2.00000
33 -7.3897 2.00000
34 -7.1435 2.00000
35 -6.7243 2.00000
36 -6.4450 2.00000
37 -6.2745 2.00000
38 -5.9748 2.00013
39 -5.5305 1.99987
40 -3.4641 -0.00000
41 -0.6471 -0.00000
42 -0.5380 -0.00000
43 -0.3776 -0.00000
44 -0.2095 -0.00000
45 0.2710 0.00000
46 0.3715 0.00000
47 0.4636 0.00000
48 0.5648 0.00000
49 0.6414 0.00000
50 0.7237 0.00000
51 0.8941 0.00000
52 0.9207 0.00000
53 1.0056 0.00000
54 1.0355 0.00000
55 1.1207 0.00000
56 1.2277 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-25.127 0.004 -0.031 0.021 -0.008 7.610 -0.002 0.015
0.004 -25.087 0.011 0.022 -0.023 -0.002 7.591 -0.005
-0.031 0.011 -25.082 0.007 0.006 0.015 -0.005 7.589
0.021 0.022 0.007 -25.080 0.006 -0.010 -0.011 -0.003
-0.008 -0.023 0.006 0.006 -25.123 0.003 0.011 -0.002
7.610 -0.002 0.015 -0.010 0.003 2.393 0.002 -0.005
-0.002 7.591 -0.005 -0.011 0.011 0.002 2.401 0.001
0.015 -0.005 7.589 -0.003 -0.002 -0.005 0.001 2.403
-0.010 -0.011 -0.003 7.588 -0.003 0.003 0.004 0.002
0.003 0.011 -0.002 -0.003 7.608 -0.001 -0.003 0.001
0.001 -0.000 0.001 0.001 -0.001 -0.005 -0.007 -0.003
-0.005 -0.002 -0.004 -0.002 0.001 0.009 0.011 0.005
-0.008 0.002 0.000 -0.000 0.001 0.000 0.003 -0.000
-0.000 -0.000 0.003 -0.007 0.000 0.002 -0.004 0.001
-0.000 -0.000 0.005 0.003 -0.007 -0.003 0.002 -0.001
-0.012 0.003 0.001 -0.001 0.001 0.000 0.005 -0.000
-0.001 -0.000 0.005 -0.011 0.001 0.004 -0.008 0.001
-0.000 -0.001 0.007 0.005 -0.012 -0.006 0.004 -0.002
total augmentation occupancy for first ion, spin component: 1
2.000 0.001 0.000 -0.001 -0.000 0.004 0.003 -0.001 0.000 -0.004 0.002 0.003 0.006 -0.049 0.032 -0.005
0.001 2.000 -0.001 -0.000 0.000 0.003 0.005 -0.002 -0.002 -0.002 -0.004 0.004 -0.093 0.023 -0.051 0.055
0.000 -0.001 2.000 0.001 0.001 -0.001 -0.002 0.006 0.005 0.004 0.003 0.003 0.027 0.004 0.019 -0.018
-0.001 -0.000 0.001 2.000 0.001 0.000 -0.002 0.005 0.012 0.002 0.004 0.004 -0.052 0.110 0.051 0.032
-0.000 0.000 0.001 0.001 2.000 -0.004 -0.002 0.004 0.002 0.007 -0.002 -0.000 0.056 0.072 0.071 -0.037
0.004 0.003 -0.001 0.000 -0.004 0.056 0.005 -0.007 0.016 -0.031 0.018 -0.003 -0.159 -0.128 0.022 0.056
0.003 0.005 -0.002 -0.002 -0.002 0.005 0.064 -0.005 -0.008 -0.026 0.001 0.010 -0.119 -0.030 -0.144 0.031
-0.001 -0.002 0.006 0.005 0.004 -0.007 -0.005 0.050 0.025 0.017 0.019 -0.001 0.135 0.171 0.160 -0.042
0.000 -0.002 0.005 0.012 0.002 0.016 -0.008 0.025 0.114 0.015 0.022 0.012 -0.165 0.152 0.318 0.041
-0.004 -0.002 0.004 0.002 0.007 -0.031 -0.026 0.017 0.015 0.074 -0.005 0.000 0.278 0.205 0.040 -0.094
0.002 -0.004 0.003 0.004 -0.002 0.018 0.001 0.019 0.022 -0.005 1.732 0.056 -0.105 0.037 0.083 0.090
0.003 0.004 0.003 0.004 -0.000 -0.003 0.010 -0.001 0.012 0.000 0.056 0.011 -0.060 0.073 -0.021 0.019
0.006 -0.093 0.027 -0.052 0.056 -0.159 -0.119 0.135 -0.165 0.278 -0.105 -0.060 2.836 0.440 0.074 -0.878
-0.049 0.023 0.004 0.110 0.072 -0.128 -0.030 0.171 0.152 0.205 0.037 0.073 0.440 3.059 0.542 -0.210
0.032 -0.051 0.019 0.051 0.071 0.022 -0.144 0.160 0.318 0.040 0.083 -0.021 0.074 0.542 2.813 0.003
-0.005 0.055 -0.018 0.032 -0.037 0.056 0.031 -0.042 0.041 -0.094 0.090 0.019 -0.878 -0.210 0.003 0.298
0.031 -0.015 -0.003 -0.068 -0.044 0.040 0.014 -0.055 -0.042 -0.066 -0.078 -0.023 -0.209 -0.918 -0.236 0.084
-0.021 0.032 -0.011 -0.034 -0.044 -0.012 0.041 -0.051 -0.103 -0.015 -0.019 0.005 0.001 -0.232 -0.893 -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 7.73819 7.73819 7.73819
Ewald 2631.47277 971.25023 1488.40203 685.39899 -47.81986 206.01680
Hartree 3886.21729 2447.96395 2786.31547 625.69179 -90.22596 111.34485
E(xc) -329.23242 -329.82314 -329.06689 0.11288 0.12595 0.27215
Local -7449.03087 -4364.42123 -5206.71097 -1295.38941 125.33117 -330.54058
n-local -102.41819 -102.04638 -99.24669 1.15164 1.57571 2.39101
augment 207.61150 208.01522 206.79416 -1.21490 1.07353 0.41463
Kinetic 1139.75163 1156.01000 1139.69558 -18.20029 10.12328 14.72942
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.8901041 -5.3131645 -6.0791163 -2.4493059 0.1838173 4.6282675
in kB -3.7455840 -2.5222612 -2.8858733 -1.1627326 0.0872616 2.1971275
external PRESSURE = -3.0512395 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
-----------------------------------------------------------------------------------------------
-.280E+02 0.667E+02 0.487E+01 0.330E+02 -.641E+02 -.883E+01 -.427E+01 -.224E+01 0.423E+01 0.726E-03 -.168E-03 -.149E-03
0.981E+01 0.137E+02 0.927E+02 -.958E+01 -.136E+02 -.924E+02 -.423E+00 -.266E+00 -.191E+00 0.263E-03 -.655E-04 -.860E-04
0.517E+02 -.218E+03 0.298E+02 -.518E+02 0.219E+03 -.284E+02 0.105E+00 -.417E+00 -.135E+01 0.156E-03 0.394E-04 -.325E-04
-.865E+02 -.187E+03 -.121E+03 0.869E+02 0.187E+03 0.122E+03 -.513E+00 0.269E-01 -.925E+00 0.217E-03 -.391E-04 0.728E-04
-.220E+03 -.281E+01 -.831E+02 0.220E+03 0.266E+01 0.842E+02 -.455E+00 0.815E-01 -.118E+01 0.871E-04 -.398E-04 -.356E-04
-.188E+03 0.822E+02 0.114E+03 0.189E+03 -.831E+02 -.112E+03 -.743E+00 0.800E+00 -.129E+01 0.118E-03 -.192E-06 0.554E-04
0.373E+02 -.705E+01 0.227E+03 -.378E+02 0.650E+01 -.227E+03 0.383E+00 0.502E+00 0.388E+00 0.172E-03 0.341E-04 0.154E-04
-.876E+01 -.827E+02 0.529E+02 0.974E+01 0.863E+02 -.566E+02 -.101E+01 -.360E+01 0.368E+01 0.287E-04 0.412E-04 -.363E-04
0.623E+02 -.608E+02 -.160E+02 -.674E+02 0.621E+02 0.179E+02 0.512E+01 -.127E+01 -.192E+01 -.315E-04 0.340E-04 0.187E-04
-.453E+02 -.837E+02 -.124E+02 0.480E+02 0.884E+02 0.123E+02 -.269E+01 -.480E+01 0.197E+00 0.119E-04 -.279E-04 0.202E-05
0.667E+01 -.332E+02 -.809E+02 -.891E+01 0.328E+02 0.861E+02 0.224E+01 0.363E+00 -.514E+01 0.323E-04 0.152E-05 0.392E-05
-.916E+02 -.189E+02 -.894E+01 0.969E+02 0.203E+02 0.889E+01 -.532E+01 -.142E+01 0.192E-01 -.290E-04 -.119E-04 0.765E-05
-.404E+02 0.413E+02 -.603E+02 0.398E+02 -.453E+02 0.645E+02 0.659E+00 0.389E+01 -.407E+01 0.229E-04 0.294E-04 -.400E-04
-.489E+02 0.746E+02 0.271E+02 0.501E+02 -.800E+02 -.278E+02 -.132E+01 0.535E+01 0.747E+00 0.383E-05 0.389E-04 0.188E-04
-.651E+02 -.233E+02 0.684E+02 0.674E+02 0.256E+02 -.721E+02 -.250E+01 -.240E+01 0.379E+01 -.155E-04 -.188E-04 0.501E-04
-.246E+02 -.422E+02 0.769E+02 0.271E+02 0.454E+02 -.800E+02 -.253E+01 -.325E+01 0.320E+01 0.232E-04 0.115E-04 0.111E-04
0.633E+02 -.261E+02 0.479E+02 -.686E+02 0.276E+02 -.482E+02 0.529E+01 -.153E+01 0.340E+00 0.211E-04 0.727E-05 0.463E-05
-.570E+01 0.571E+02 0.661E+02 0.625E+01 -.621E+02 -.682E+02 -.591E+00 0.504E+01 0.225E+01 0.267E-04 0.113E-05 0.138E-04
0.851E+02 0.488E+02 0.661E+02 -.905E+02 -.482E+02 -.696E+02 0.607E+01 -.892E+00 0.418E+01 0.123E-03 -.645E-04 0.564E-04
0.813E+02 0.472E+02 -.846E+02 -.842E+02 -.507E+02 0.877E+02 0.391E+01 0.428E+01 -.408E+01 0.327E-04 0.800E-04 -.254E-04
0.157E+02 0.790E+02 -.105E+03 -.191E+02 -.848E+02 0.111E+03 0.334E+01 0.549E+01 -.529E+01 -.168E-03 -.196E-03 0.125E-03
-.190E+02 -.121E+02 0.937E+02 0.242E+02 0.131E+02 -.984E+02 -.605E+01 -.659E+00 0.463E+01 0.402E-04 -.983E-06 0.939E-05
0.596E+02 -.656E+02 -.328E+02 -.596E+02 0.693E+02 0.384E+02 -.261E+00 -.413E+01 -.567E+01 0.186E-04 -.184E-05 0.176E-04
0.411E+02 0.453E+03 0.678E+02 -.172E+02 -.477E+03 -.537E+02 -.243E+02 0.249E+02 -.144E+02 -.173E-03 -.648E-03 -.320E-03
0.270E+03 -.174E+03 -.272E+03 -.262E+03 0.205E+03 0.265E+03 -.874E+01 -.315E+02 0.721E+01 -.518E-03 -.111E-03 0.466E-03
-.244E+03 0.674E+02 -.347E+03 0.274E+03 -.421E+02 0.340E+03 -.296E+02 -.253E+02 0.645E+01 -.586E-03 0.146E-03 -.623E-03
0.360E+03 0.153E+02 0.189E+03 -.396E+03 -.392E+02 -.194E+03 0.356E+02 0.241E+02 0.447E+01 0.232E-03 -.111E-03 0.289E-03
-----------------------------------------------------------------------------------------------
0.287E+02 0.879E+01 -.231E+00 0.000E+00 0.284E-13 -.227E-12 -.286E+02 -.880E+01 0.233E+00 0.835E-03 -.104E-02 -.110E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.14991 7.28942 8.17958 0.775384 0.323999 0.266422
8.87504 8.87121 6.35301 -0.199399 -0.104701 0.135179
8.77223 10.22361 7.02128 -0.015371 0.134366 0.094899
9.86792 10.27731 8.11188 -0.079827 0.039042 -0.001157
10.80198 9.06821 7.84673 -0.060461 -0.061669 0.004157
10.33424 8.48536 6.50545 -0.022352 -0.058682 0.085029
8.28338 8.73264 4.97777 -0.103206 -0.040391 -0.028052
8.99535 10.97218 6.22905 -0.031610 -0.033667 0.015031
7.76973 10.46645 7.39141 -0.032452 0.081313 -0.026306
10.40676 11.23536 8.06039 -0.013637 -0.046126 0.039904
9.42416 10.20686 9.11282 -0.004827 0.012575 0.055331
11.86380 9.35625 7.82874 -0.049277 -0.051829 -0.029660
10.67500 8.31230 8.63172 0.004453 -0.020936 0.095152
10.58379 7.42518 6.35520 -0.153004 -0.049852 0.041569
10.85688 9.02226 5.67297 -0.199444 -0.091452 0.078680
8.83619 9.43283 4.30887 -0.062531 -0.103510 0.118064
7.22704 9.03168 4.92474 -0.015960 -0.028627 0.025332
8.40252 7.73035 4.54155 -0.043548 -0.020622 0.108231
5.84078 5.54812 7.02723 0.677425 -0.246766 0.712979
4.99413 7.48650 9.89670 0.957416 0.713922 -0.973077
7.99648 6.52879 10.34338 -0.039654 -0.328969 0.566217
5.63885 7.62332 6.34865 -0.857348 0.385399 -0.028464
4.92597 8.12112 7.71790 -0.246541 -0.355031 0.005046
6.65380 5.40319 7.59192 -0.464213 0.334821 -0.347158
5.53720 8.12147 9.33046 -0.212312 -0.601816 0.305300
8.40395 7.16870 9.74585 0.261230 -0.014408 -0.431608
4.83240 7.51519 6.91266 0.231067 0.233618 -0.887040
-----------------------------------------------------------------------------------
total drift: 0.002189 -0.015097 0.002275
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -142.9408302399 eV
energy without entropy= -142.9524883490 energy(sigma->0) = -142.94471628
d Force = 0.1903274E+00[ 0.107E+00, 0.273E+00] d Energy = 0.1908625E+00-0.535E-03
d Force =-0.3184992E+01[-0.335E+01,-0.302E+01] d Ewald =-0.3181453E+01-0.354E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.390E+00 g(Stress)= 0.000E+00
retain information from N= 6 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 23.4812
eigenvalue spectrum of G is109.0332 24.7280 6.4168 0.0997 0.3048 0.3048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 1) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.1208310E+00 (-0.2714907E+01)
number of electron 77.9999994 magnetization
augmentation part 10.8705562 magnetization
free energy = -0.143061652929E+03 energy without entropy= -0.143073324595E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 2) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.6352369E-01 (-0.7239388E-01)
number of electron 77.9999994 magnetization
augmentation part 10.8769403 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9014
0.9014
free energy = -0.143125176619E+03 energy without entropy= -0.143136796140E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 3) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) : 0.4320225E-03 (-0.3441145E-02)
number of electron 77.9999994 magnetization
augmentation part 10.8719050 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1394
1.1394 1.1394
free energy = -0.143124744596E+03 energy without entropy= -0.143136371586E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 4) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) : 0.7452397E-04 (-0.4650278E-03)
number of electron 77.9999994 magnetization
augmentation part 10.8710375 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3252
2.0088 1.0285 0.9382
free energy = -0.143124670072E+03 energy without entropy= -0.143136295549E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 5) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.4767129E-03 (-0.1986116E-03)
number of electron 77.9999994 magnetization
augmentation part 10.8702288 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3056
2.3141 1.0332 1.0332 0.8420
free energy = -0.143125146785E+03 energy without entropy= -0.143136764413E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 6) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.7857718E-04 (-0.5928094E-04)
number of electron 77.9999994 magnetization
augmentation part 10.8703001 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2443
2.3573 1.1554 1.1554 0.7768 0.7768
free energy = -0.143125225363E+03 energy without entropy= -0.143136839848E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 7) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) :-0.3882871E-04 (-0.7910420E-05)
number of electron 77.9999994 magnetization
augmentation part 10.8703363 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3003
2.4441 1.3849 1.3849 0.7954 0.8961 0.8961
free energy = -0.143125264191E+03 energy without entropy= -0.143136879881E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 8) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.8162401E-04 (-0.3757546E-05)
number of electron 77.9999994 magnetization
augmentation part 10.8703763 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3336
2.5732 2.1166 1.0477 1.0477 0.8149 0.8676 0.8676
free energy = -0.143125345815E+03 energy without entropy= -0.143136960983E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 9) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.1082636E-03 (-0.1800230E-05)
number of electron 77.9999994 magnetization
augmentation part 10.8704657 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3677
2.7119 2.3010 1.2399 1.2399 0.8323 0.8323 0.8921 0.8921
free energy = -0.143125454079E+03 energy without entropy= -0.143137068679E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 10) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.1109462E-03 (-0.1275747E-05)
number of electron 77.9999994 magnetization
augmentation part 10.8704288 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4206
2.8058 2.4694 1.5052 1.5052 0.8304 0.9499 0.9499 0.8850 0.8850
free energy = -0.143125565025E+03 energy without entropy= -0.143137179378E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 11) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.1020022E-03 (-0.1055066E-05)
number of electron 77.9999994 magnetization
augmentation part 10.8703749 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5615
3.9696 2.6510 1.7133 1.3173 1.3173 0.8871 0.8871 1.1484 0.8618 0.8618
free energy = -0.143125667027E+03 energy without entropy= -0.143137280996E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 12) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.6345528E-04 (-0.5718146E-06)
number of electron 77.9999994 magnetization
augmentation part 10.8703911 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6114
4.7074 2.6124 1.8281 1.5118 1.5118 0.8883 0.8883 1.0120 1.0120 0.8768
0.8768
free energy = -0.143125730483E+03 energy without entropy= -0.143137344409E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 13) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.3122954E-04 (-0.2101112E-06)
number of electron 77.9999994 magnetization
augmentation part 10.8703877 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6863
5.6863 2.5682 2.2046 1.5483 1.5483 1.1432 1.1432 0.8844 0.8844 0.8440
0.8904 0.8904
free energy = -0.143125761712E+03 energy without entropy= -0.143137375761E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 14) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.1840518E-04 (-0.1661010E-06)
number of electron 77.9999994 magnetization
augmentation part 10.8703896 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7563
6.6260 2.6706 2.3413 1.6287 1.6287 1.2146 1.2146 0.8914 0.8914 1.0279
1.0279 0.8344 0.8344
free energy = -0.143125780117E+03 energy without entropy= -0.143137394147E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 15) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.1252137E-04 (-0.6860424E-07)
number of electron 77.9999994 magnetization
augmentation part 10.8703907 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8012
7.4613 2.9189 2.5263 1.8390 1.4188 1.4188 1.1488 1.1488 0.8858 0.8858
0.9549 0.9549 0.8661 0.7884
free energy = -0.143125792639E+03 energy without entropy= -0.143137406567E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 16) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.6542983E-05 (-0.4310196E-07)
number of electron 77.9999994 magnetization
augmentation part 10.8703907 magnetization
free energy = -0.143125799182E+03 energy without entropy= -0.143137413136E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-111.0604 2 -59.9699 3 -58.7404 4 -58.3315 5 -58.2828
6 -58.8013 7 -58.8822 8 -41.9629 9 -41.9324 10 -41.4827
11 -41.3494 12 -41.4604 13 -41.2111 14 -41.9365 15 -42.0731
16 -42.2165 17 -42.1851 18 -42.1086 19 -43.4363 20 -43.5891
21 -43.7651 22 -44.5937 23 -43.3136 24 -79.3285 25 -79.3841
26 -79.4570 27 -80.3130
E-fermi : -5.4214 XC(G=0): -0.9894 alpha+bet : -0.5049
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9314 2.00000
2 -25.7513 2.00000
3 -25.5052 2.00000
4 -25.4803 2.00000
5 -25.3983 2.00000
6 -24.8665 2.00000
7 -23.3293 2.00000
8 -22.7337 2.00000
9 -22.7021 2.00000
10 -21.1524 2.00000
11 -18.7114 2.00000
12 -17.7442 2.00000
13 -16.3718 2.00000
14 -13.9562 2.00000
15 -13.3030 2.00000
16 -12.9388 2.00000
17 -12.2900 2.00000
18 -11.7414 2.00000
19 -11.5842 2.00000
20 -10.6954 2.00000
21 -10.5355 2.00000
22 -10.4761 2.00000
23 -10.3327 2.00000
24 -10.0605 2.00000
25 -9.0851 2.00000
26 -9.0733 2.00000
27 -8.8885 2.00000
28 -8.5905 2.00000
29 -8.4575 2.00000
30 -8.1711 2.00000
31 -8.0472 2.00000
32 -7.6943 2.00000
33 -7.3909 2.00000
34 -7.1338 2.00000
35 -6.7244 2.00000
36 -6.4627 2.00000
37 -6.3142 2.00000
38 -6.0782 2.00003
39 -5.5897 1.99997
40 -3.4250 -0.00000
41 -0.6145 -0.00000
42 -0.5375 -0.00000
43 -0.3506 -0.00000
44 -0.1963 -0.00000
45 0.2826 0.00000
46 0.3872 0.00000
47 0.4669 0.00000
48 0.5712 0.00000
49 0.6548 0.00000
50 0.7335 0.00000
51 0.8865 0.00000
52 0.9272 0.00000
53 1.0334 0.00000
54 1.0421 0.00000
55 1.1388 0.00000
56 1.2228 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-25.145 0.005 -0.030 0.018 -0.008 7.620 -0.002 0.014
0.005 -25.105 0.009 0.022 -0.020 -0.002 7.601 -0.004
-0.030 0.009 -25.097 0.007 0.003 0.014 -0.004 7.597
0.018 0.022 0.007 -25.094 0.006 -0.009 -0.011 -0.003
-0.008 -0.020 0.003 0.006 -25.143 0.004 0.010 -0.001
7.620 -0.002 0.014 -0.009 0.004 2.389 0.002 -0.005
-0.002 7.601 -0.004 -0.011 0.010 0.002 2.397 0.001
0.014 -0.004 7.597 -0.003 -0.001 -0.005 0.001 2.399
-0.009 -0.011 -0.003 7.596 -0.003 0.002 0.004 0.002
0.004 0.010 -0.001 -0.003 7.619 -0.001 -0.003 0.000
0.001 -0.000 0.001 0.001 -0.000 -0.005 -0.007 -0.003
-0.005 -0.002 -0.005 -0.002 0.000 0.009 0.010 0.006
-0.007 0.002 0.000 -0.000 0.000 0.001 0.004 -0.000
-0.000 0.000 0.003 -0.007 0.000 0.002 -0.004 0.002
0.000 -0.000 0.004 0.003 -0.007 -0.003 0.002 -0.001
-0.011 0.003 0.000 -0.001 0.001 0.001 0.007 -0.000
-0.001 0.001 0.005 -0.010 0.001 0.004 -0.007 0.003
0.001 -0.001 0.007 0.005 -0.011 -0.006 0.004 -0.002
total augmentation occupancy for first ion, spin component: 1
2.000 0.001 0.000 -0.000 -0.000 0.004 0.003 -0.001 0.000 -0.004 0.002 0.003 0.002 -0.053 0.027 -0.002
0.001 2.000 -0.001 -0.000 0.000 0.003 0.005 -0.003 -0.002 -0.002 -0.004 0.003 -0.092 0.017 -0.055 0.055
0.000 -0.001 2.000 0.001 0.000 -0.001 -0.003 0.006 0.005 0.003 0.004 0.003 0.025 0.005 0.024 -0.017
-0.000 -0.000 0.001 2.001 0.001 0.000 -0.002 0.005 0.012 0.002 0.004 0.004 -0.056 0.111 0.055 0.035
-0.000 0.000 0.000 0.001 2.000 -0.004 -0.002 0.003 0.002 0.007 -0.001 0.000 0.055 0.074 0.066 -0.037
0.004 0.003 -0.001 0.000 -0.004 0.058 0.007 -0.006 0.015 -0.032 0.017 -0.003 -0.157 -0.142 0.020 0.055
0.003 0.005 -0.003 -0.002 -0.002 0.007 0.065 -0.006 -0.008 -0.025 -0.001 0.009 -0.109 -0.037 -0.157 0.028
-0.001 -0.003 0.006 0.005 0.003 -0.006 -0.006 0.052 0.027 0.016 0.021 -0.001 0.125 0.181 0.169 -0.039
0.000 -0.002 0.005 0.012 0.002 0.015 -0.008 0.027 0.116 0.013 0.023 0.012 -0.179 0.169 0.342 0.046
-0.004 -0.002 0.003 0.002 0.007 -0.032 -0.025 0.016 0.013 0.072 -0.001 0.001 0.266 0.213 0.040 -0.090
0.002 -0.004 0.004 0.004 -0.001 0.017 -0.001 0.021 0.023 -0.001 1.729 0.058 -0.102 0.065 0.087 0.088
0.003 0.003 0.003 0.004 0.000 -0.003 0.009 -0.001 0.012 0.001 0.058 0.011 -0.059 0.080 -0.018 0.018
0.002 -0.092 0.025 -0.056 0.055 -0.157 -0.109 0.125 -0.179 0.266 -0.102 -0.059 2.800 0.401 0.048 -0.864
-0.053 0.017 0.005 0.111 0.074 -0.142 -0.037 0.181 0.169 0.213 0.065 0.080 0.401 3.137 0.555 -0.196
0.027 -0.055 0.024 0.055 0.066 0.020 -0.157 0.169 0.342 0.040 0.087 -0.018 0.048 0.555 2.896 0.014
-0.002 0.055 -0.017 0.035 -0.037 0.055 0.028 -0.039 0.046 -0.090 0.088 0.018 -0.864 -0.196 0.014 0.293
0.034 -0.011 -0.003 -0.068 -0.045 0.045 0.016 -0.058 -0.049 -0.069 -0.091 -0.026 -0.195 -0.948 -0.241 0.078
-0.018 0.035 -0.014 -0.036 -0.041 -0.012 0.045 -0.054 -0.113 -0.016 -0.020 0.004 0.012 -0.238 -0.925 -0.009
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.73819 7.73819 7.73819
Ewald 2640.83534 960.12340 1498.72299 691.34330 -70.64438 208.66397
Hartree 3891.29502 2445.64358 2791.85964 627.28046 -105.61069 117.89011
E(xc) -329.34948 -329.99216 -329.16627 0.13143 0.10184 0.26037
Local -7461.80230 -4353.16979 -5221.33304 -1302.09534 162.79595 -340.09235
n-local -102.78359 -102.78016 -99.51796 1.07095 1.44528 2.41857
augment 207.61930 208.35292 206.83577 -1.24985 1.10279 0.41604
Kinetic 1139.53088 1158.46239 1138.76618 -18.85059 10.61744 15.06114
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.9166350 -5.6216299 -6.0945135 -2.3696404 -0.1917743 4.6178531
in kB -3.2834595 -2.6686957 -2.8931826 -1.1249138 -0.0910389 2.1921836
external PRESSURE = -2.9484459 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
-----------------------------------------------------------------------------------------------
-.228E+02 0.644E+02 0.774E+01 0.274E+02 -.622E+02 -.120E+02 -.410E+01 -.204E+01 0.409E+01 -.106E-03 -.779E-03 -.108E-02
0.101E+02 0.127E+02 0.933E+02 -.975E+01 -.124E+02 -.930E+02 -.431E+00 -.281E+00 -.148E+00 -.536E-04 0.287E-05 -.206E-03
0.510E+02 -.219E+03 0.309E+02 -.511E+02 0.220E+03 -.296E+02 0.338E-01 -.536E+00 -.130E+01 -.184E-04 -.444E-04 -.215E-03
-.872E+02 -.187E+03 -.121E+03 0.877E+02 0.187E+03 0.122E+03 -.492E+00 0.226E-02 -.844E+00 -.267E-04 0.908E-05 -.131E-03
-.221E+03 -.355E+01 -.831E+02 0.221E+03 0.342E+01 0.843E+02 -.440E+00 0.658E-01 -.111E+01 -.717E-04 0.212E-04 -.754E-04
-.188E+03 0.819E+02 0.114E+03 0.189E+03 -.828E+02 -.113E+03 -.828E+00 0.780E+00 -.124E+01 -.177E-03 0.275E-04 -.178E-03
0.369E+02 -.722E+01 0.227E+03 -.373E+02 0.667E+01 -.227E+03 0.375E+00 0.484E+00 0.519E+00 -.527E-05 -.211E-04 -.135E-03
-.886E+01 -.826E+02 0.534E+02 0.988E+01 0.863E+02 -.572E+02 -.102E+01 -.362E+01 0.375E+01 -.626E-05 -.108E-04 -.425E-04
0.624E+02 -.610E+02 -.156E+02 -.675E+02 0.624E+02 0.175E+02 0.513E+01 -.126E+01 -.189E+01 -.126E-04 0.209E-05 -.413E-04
-.456E+02 -.837E+02 -.125E+02 0.484E+02 0.885E+02 0.124E+02 -.272E+01 -.481E+01 0.189E+00 -.110E-04 0.909E-05 -.246E-04
0.636E+01 -.333E+02 -.810E+02 -.856E+01 0.330E+02 0.861E+02 0.220E+01 0.358E+00 -.512E+01 -.582E-06 0.106E-04 -.118E-04
-.917E+02 -.189E+02 -.875E+01 0.970E+02 0.203E+02 0.869E+01 -.532E+01 -.142E+01 0.319E-01 -.298E-04 0.444E-05 -.193E-05
-.409E+02 0.409E+02 -.604E+02 0.403E+02 -.447E+02 0.645E+02 0.627E+00 0.385E+01 -.406E+01 -.130E-05 -.416E-06 -.103E-04
-.489E+02 0.747E+02 0.275E+02 0.501E+02 -.802E+02 -.282E+02 -.129E+01 0.537E+01 0.770E+00 -.454E-04 -.112E-04 -.344E-04
-.650E+02 -.234E+02 0.688E+02 0.674E+02 0.257E+02 -.727E+02 -.250E+01 -.243E+01 0.385E+01 -.578E-04 0.924E-05 -.372E-04
-.249E+02 -.423E+02 0.771E+02 0.275E+02 0.456E+02 -.802E+02 -.259E+01 -.329E+01 0.323E+01 -.321E-05 -.474E-05 -.328E-04
0.633E+02 -.263E+02 0.480E+02 -.688E+02 0.278E+02 -.483E+02 0.533E+01 -.155E+01 0.333E+00 -.187E-05 -.106E-04 -.246E-04
-.585E+01 0.573E+02 0.661E+02 0.640E+01 -.625E+02 -.683E+02 -.614E+00 0.509E+01 0.224E+01 -.758E-05 -.106E-04 -.339E-04
0.876E+02 0.500E+02 0.655E+02 -.941E+02 -.492E+02 -.696E+02 0.658E+01 -.753E+00 0.441E+01 0.125E-03 -.303E-04 0.578E-04
0.829E+02 0.485E+02 -.857E+02 -.865E+02 -.528E+02 0.895E+02 0.417E+01 0.460E+01 -.433E+01 -.988E-04 -.907E-04 0.673E-04
0.161E+02 0.767E+02 -.106E+03 -.191E+02 -.818E+02 0.111E+03 0.323E+01 0.512E+01 -.523E+01 -.305E-04 -.542E-04 0.349E-04
-.207E+02 -.136E+02 0.926E+02 0.265E+02 0.148E+02 -.975E+02 -.631E+01 -.830E+00 0.476E+01 0.482E-04 -.584E-05 -.155E-04
0.604E+02 -.601E+02 -.347E+02 -.603E+02 0.633E+02 0.400E+02 -.205E+00 -.369E+01 -.565E+01 -.100E-04 -.280E-04 -.616E-04
0.427E+02 0.449E+03 0.677E+02 -.172E+02 -.472E+03 -.530E+02 -.253E+02 0.241E+02 -.145E+02 -.182E-03 -.268E-03 -.296E-03
0.274E+03 -.174E+03 -.269E+03 -.265E+03 0.206E+03 0.262E+03 -.864E+01 -.320E+02 0.748E+01 -.480E-03 -.657E-04 0.743E-04
-.246E+03 0.755E+02 -.351E+03 0.276E+03 -.520E+02 0.344E+03 -.301E+02 -.239E+02 0.653E+01 -.123E-03 -.605E-04 -.334E-04
0.354E+03 0.150E+02 0.186E+03 -.389E+03 -.380E+02 -.192E+03 0.359E+02 0.234E+02 0.543E+01 0.207E-03 -.100E-03 0.413E-03
-----------------------------------------------------------------------------------------------
0.294E+02 0.930E+01 -.215E+01 0.000E+00 0.782E-13 -.568E-13 -.293E+02 -.929E+01 0.216E+01 -.118E-02 -.150E-02 -.208E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.17976 7.30713 8.18966 0.514382 0.183910 -0.176405
8.86414 8.86598 6.36138 -0.099071 -0.022576 0.148220
8.77107 10.22980 7.02433 -0.110653 -0.093014 0.041267
9.86446 10.27839 8.11252 -0.031533 -0.020166 0.088790
10.79866 9.06567 7.84748 -0.056038 -0.067818 0.102336
10.33064 8.48169 6.51011 -0.230996 -0.067426 0.095969
8.27851 8.73001 4.97830 -0.076689 -0.063353 0.207742
8.99300 10.97078 6.22985 0.004006 0.023998 -0.045242
7.76656 10.47172 7.38993 -0.022209 0.102836 0.000298
10.40635 11.23335 8.06291 0.006526 -0.010914 0.038241
9.42395 10.20773 9.11685 0.002672 0.016376 0.000851
11.86074 9.35298 7.82718 -0.051941 -0.042128 -0.026246
10.67553 8.31072 8.63777 0.001584 0.034723 0.032351
10.57505 7.42191 6.35717 -0.125496 -0.084805 0.058186
10.84546 9.01687 5.67715 -0.146500 -0.039093 0.010409
8.83241 9.42687 4.31496 0.003228 -0.021764 0.055125
7.22538 9.03055 4.92603 -0.105823 -0.022346 -0.000942
8.40028 7.72867 4.54729 -0.056720 -0.094712 0.066069
5.85085 5.53796 7.04902 0.057824 -0.023958 0.254262
5.02479 7.49407 9.86905 0.591638 0.271174 -0.554427
8.00331 6.52341 10.36491 0.166261 0.033907 0.169979
5.61722 7.65185 6.32455 -0.460599 0.399314 -0.158831
4.90727 8.09613 7.72085 -0.141187 -0.501795 -0.351295
6.65914 5.42231 7.59383 0.231892 0.280506 0.154321
5.55789 8.12028 9.31494 0.057143 -0.150908 -0.089662
8.41943 7.15148 9.74330 0.187198 -0.353476 0.115324
4.81759 7.52753 6.87661 -0.108899 0.333510 -0.236690
-----------------------------------------------------------------------------------
total drift: 0.010893 0.006428 0.001621
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -143.1257991816 eV
energy without entropy= -143.1374131361 energy(sigma->0) = -143.12967050
d Force = 0.1846764E+00[ 0.146E+00, 0.223E+00] d Energy = 0.1849689E+00-0.293E-03
d Force =-0.8554864E+01[-0.861E+01,-0.850E+01] d Ewald =-0.8556700E+01 0.184E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.136E+00 g(Stress)= 0.000E+00
retain information from N= 7 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 25.0497
eigenvalue spectrum of G is109.6247 50.3431 13.7711 1.1653 0.0654 0.0654 0.3125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 1) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.7816744E-01 (-0.1682835E+01)
number of electron 77.9999901 magnetization
augmentation part 10.8801731 magnetization
free energy = -0.143203960076E+03 energy without entropy= -0.143215585122E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 2) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.3646502E-01 (-0.4130181E-01)
number of electron 77.9999901 magnetization
augmentation part 10.8858747 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9079
0.9079
free energy = -0.143240425096E+03 energy without entropy= -0.143252073234E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 3) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) : 0.8080354E-04 (-0.1860262E-02)
number of electron 77.9999901 magnetization
augmentation part 10.8807788 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1905
1.1905 1.1905
free energy = -0.143240344293E+03 energy without entropy= -0.143252029938E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 4) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.4651655E-03 (-0.2033726E-03)
number of electron 77.9999901 magnetization
augmentation part 10.8805331 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4277
2.2016 1.0408 1.0408
free energy = -0.143240809458E+03 energy without entropy= -0.143252489772E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 5) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.5297410E-03 (-0.1019411E-03)
number of electron 77.9999901 magnetization
augmentation part 10.8803286 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3247
2.3043 1.1001 1.1001 0.7942
free energy = -0.143241339199E+03 energy without entropy= -0.143253027993E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 6) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.3470025E-04 (-0.1206735E-04)
number of electron 77.9999901 magnetization
augmentation part 10.8802005 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3853
2.4696 1.3751 1.3751 0.8532 0.8532
free energy = -0.143241373899E+03 energy without entropy= -0.143253066014E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 7) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) :-0.3567462E-04 (-0.2619074E-05)
number of electron 77.9999901 magnetization
augmentation part 10.8802544 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3676
2.5078 1.4489 1.4489 0.8787 0.9607 0.9607
free energy = -0.143241409574E+03 energy without entropy= -0.143253103085E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 8) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.3229950E-04 (-0.8379018E-06)
number of electron 77.9999901 magnetization
augmentation part 10.8802724 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3777
2.6071 2.0734 1.1321 1.1321 0.8944 0.9025 0.9025
free energy = -0.143241441873E+03 energy without entropy= -0.143253135140E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 9) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.3299703E-04 (-0.3790025E-06)
number of electron 77.9999901 magnetization
augmentation part 10.8803090 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4116
2.6744 2.2679 1.3215 1.3215 1.0008 1.0008 0.8532 0.8532
free energy = -0.143241474870E+03 energy without entropy= -0.143253168608E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 10) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.3967164E-04 (-0.3451243E-06)
number of electron 77.9999901 magnetization
augmentation part 10.8803355 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4685
2.9734 2.4577 1.6980 1.3701 0.9875 0.9875 0.9196 0.9112 0.9112
free energy = -0.143241514542E+03 energy without entropy= -0.143253208746E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 11) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.3418564E-04 (-0.3319531E-06)
number of electron 77.9999901 magnetization
augmentation part 10.8803212 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5194
3.2628 2.5861 1.8861 1.3478 1.3478 1.0571 1.0571 0.8857 0.8819 0.8819
free energy = -0.143241548728E+03 energy without entropy= -0.143253243762E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 12) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.1965854E-04 (-0.1784373E-06)
number of electron 77.9999901 magnetization
augmentation part 10.8803081 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6161
4.2658 2.6154 2.2071 1.4477 1.4477 1.0640 1.0640 0.8678 0.8678 0.9649
0.9649
free energy = -0.143241568386E+03 energy without entropy= -0.143253263874E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 13) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.1012263E-04 (-0.7101928E-07)
number of electron 77.9999901 magnetization
augmentation part 10.8803094 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7215
5.7347 2.6214 2.4266 1.5484 1.5484 1.0848 1.0848 1.0078 1.0078 0.8680
0.8626 0.8626
free energy = -0.143241578509E+03 energy without entropy= -0.143253273823E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 14) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.5294810E-05 (-0.4629413E-07)
number of electron 77.9999901 magnetization
augmentation part 10.8803094 magnetization
free energy = -0.143241583804E+03 energy without entropy= -0.143253279146E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-111.0766 2 -59.9900 3 -58.7621 4 -58.3472 5 -58.2953
6 -58.8200 7 -58.9067 8 -41.9235 9 -41.9627 10 -41.4886
11 -41.3917 12 -41.4680 13 -41.2618 14 -41.9394 15 -42.0495
16 -42.1852 17 -42.1919 18 -42.0996 19 -43.4582 20 -43.6862
21 -43.8472 22 -44.5446 23 -43.4351 24 -79.3319 25 -79.3649
26 -79.4549 27 -80.2669
E-fermi : -5.4851 XC(G=0): -0.9853 alpha+bet : -0.5049
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9436 2.00000
2 -25.7698 2.00000
3 -25.5092 2.00000
4 -25.4939 2.00000
5 -25.4141 2.00000
6 -24.8843 2.00000
7 -23.3663 2.00000
8 -22.7658 2.00000
9 -22.7284 2.00000
10 -21.1786 2.00000
11 -18.7230 2.00000
12 -17.7496 2.00000
13 -16.3839 2.00000
14 -13.9796 2.00000
15 -13.3227 2.00000
16 -12.9666 2.00000
17 -12.3340 2.00000
18 -11.7553 2.00000
19 -11.6070 2.00000
20 -10.7217 2.00000
21 -10.5463 2.00000
22 -10.4916 2.00000
23 -10.3441 2.00000
24 -10.0573 2.00000
25 -9.0657 2.00000
26 -9.0409 2.00000
27 -8.8455 2.00000
28 -8.6062 2.00000
29 -8.4834 2.00000
30 -8.1854 2.00000
31 -8.0618 2.00000
32 -7.6648 2.00000
33 -7.4104 2.00000
34 -7.1045 2.00000
35 -6.7222 2.00000
36 -6.4740 2.00000
37 -6.3130 2.00000
38 -6.0798 2.00022
39 -5.6533 1.99978
40 -3.4106 -0.00000
41 -0.6235 -0.00000
42 -0.5229 -0.00000
43 -0.3539 -0.00000
44 -0.1804 -0.00000
45 0.2824 0.00000
46 0.3828 0.00000
47 0.4762 0.00000
48 0.5780 0.00000
49 0.6451 0.00000
50 0.7254 0.00000
51 0.8895 0.00000
52 0.9268 0.00000
53 1.0504 0.00000
54 1.0592 0.00000
55 1.1390 0.00000
56 1.2316 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-25.159 0.004 -0.031 0.014 -0.009 7.627 -0.002 0.015
0.004 -25.118 0.007 0.023 -0.017 -0.002 7.608 -0.003
-0.031 0.007 -25.110 0.007 0.003 0.015 -0.003 7.604
0.014 0.023 0.007 -25.108 0.005 -0.007 -0.011 -0.003
-0.009 -0.017 0.003 0.005 -25.157 0.004 0.008 -0.001
7.627 -0.002 0.015 -0.007 0.004 2.385 0.002 -0.005
-0.002 7.608 -0.003 -0.011 0.008 0.002 2.394 0.001
0.015 -0.003 7.604 -0.003 -0.001 -0.005 0.001 2.396
-0.007 -0.011 -0.003 7.603 -0.002 0.002 0.005 0.002
0.004 0.008 -0.001 -0.002 7.627 -0.001 -0.002 0.000
0.001 -0.000 0.001 0.001 -0.000 -0.005 -0.006 -0.003
-0.005 -0.001 -0.005 -0.002 0.000 0.009 0.009 0.006
-0.006 0.002 -0.000 -0.000 -0.000 0.001 0.004 -0.000
-0.000 0.001 0.003 -0.006 0.000 0.002 -0.004 0.002
0.001 -0.000 0.004 0.002 -0.006 -0.003 0.002 -0.001
-0.010 0.002 0.000 -0.001 0.000 0.001 0.007 -0.000
-0.001 0.001 0.004 -0.009 0.001 0.004 -0.007 0.003
0.001 -0.001 0.006 0.004 -0.010 -0.006 0.004 -0.002
total augmentation occupancy for first ion, spin component: 1
2.000 0.001 0.000 -0.000 -0.000 0.004 0.003 -0.002 0.000 -0.004 0.002 0.003 -0.002 -0.056 0.024 0.001
0.001 2.000 -0.001 -0.000 0.000 0.003 0.005 -0.003 -0.002 -0.002 -0.004 0.003 -0.090 0.012 -0.057 0.054
0.000 -0.001 2.000 0.001 0.000 -0.002 -0.003 0.006 0.005 0.003 0.003 0.003 0.026 0.008 0.028 -0.018
-0.000 -0.000 0.001 2.000 0.001 0.000 -0.002 0.005 0.012 0.002 0.004 0.004 -0.058 0.108 0.055 0.036
-0.000 0.000 0.000 0.001 2.000 -0.004 -0.002 0.003 0.002 0.006 -0.001 0.000 0.057 0.072 0.061 -0.038
0.004 0.003 -0.002 0.000 -0.004 0.059 0.007 -0.007 0.014 -0.033 0.019 -0.003 -0.159 -0.150 0.013 0.056
0.003 0.005 -0.003 -0.002 -0.002 0.007 0.065 -0.007 -0.009 -0.024 -0.003 0.009 -0.108 -0.045 -0.164 0.028
-0.002 -0.003 0.006 0.005 0.003 -0.007 -0.007 0.053 0.028 0.016 0.021 -0.001 0.124 0.186 0.175 -0.039
0.000 -0.002 0.005 0.012 0.002 0.014 -0.009 0.028 0.114 0.011 0.022 0.011 -0.186 0.173 0.339 0.048
-0.004 -0.002 0.003 0.002 0.006 -0.033 -0.024 0.016 0.011 0.071 -0.001 0.001 0.265 0.211 0.038 -0.090
0.002 -0.004 0.003 0.004 -0.001 0.019 -0.003 0.021 0.022 -0.001 1.727 0.058 -0.108 0.066 0.081 0.092
0.003 0.003 0.003 0.004 0.000 -0.003 0.009 -0.001 0.011 0.001 0.058 0.011 -0.060 0.080 -0.018 0.019
-0.002 -0.090 0.026 -0.058 0.057 -0.159 -0.108 0.124 -0.186 0.265 -0.108 -0.060 2.814 0.362 0.062 -0.869
-0.056 0.012 0.008 0.108 0.072 -0.150 -0.045 0.186 0.173 0.211 0.066 0.080 0.362 3.138 0.540 -0.182
0.024 -0.057 0.028 0.055 0.061 0.013 -0.164 0.175 0.339 0.038 0.081 -0.018 0.062 0.540 2.879 0.010
0.001 0.054 -0.018 0.036 -0.038 0.056 0.028 -0.039 0.048 -0.090 0.092 0.019 -0.869 -0.182 0.010 0.294
0.035 -0.008 -0.006 -0.066 -0.045 0.047 0.018 -0.059 -0.051 -0.069 -0.091 -0.026 -0.180 -0.947 -0.235 0.073
-0.015 0.036 -0.017 -0.036 -0.037 -0.009 0.048 -0.056 -0.112 -0.016 -0.017 0.004 0.008 -0.233 -0.917 -0.008
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.73819 7.73819 7.73819
Ewald 2645.49618 962.42628 1503.18796 698.25093 -90.38571 208.25429
Hartree 3896.12551 2449.45569 2793.93813 629.14024 -120.35392 121.13128
E(xc) -329.45735 -330.11002 -329.26174 0.14952 0.08309 0.24742
Local -7470.95501 -4360.25390 -5226.48244 -1310.19671 197.29013 -343.26750
n-local -103.19154 -103.15986 -100.00208 1.08463 1.24258 2.30706
augment 207.67881 208.51701 206.87946 -1.29775 1.11319 0.45299
Kinetic 1139.69913 1160.02647 1138.28746 -19.26514 11.02812 15.32860
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.8660896 -5.3601537 -5.7150613 -2.1342723 0.0174772 4.4541436
in kB -3.2594646 -2.5445679 -2.7130494 -1.0131800 0.0082967 2.1144675
external PRESSURE = -2.8390273 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
-----------------------------------------------------------------------------------------------
-.217E+02 0.614E+02 0.931E+01 0.259E+02 -.593E+02 -.134E+02 -.388E+01 -.191E+01 0.399E+01 -.844E-03 -.767E-03 0.457E-03
0.985E+01 0.113E+02 0.943E+02 -.951E+01 -.110E+02 -.941E+02 -.494E+00 -.357E+00 -.928E-01 -.115E-06 -.135E-03 -.173E-03
0.504E+02 -.221E+03 0.313E+02 -.505E+02 0.221E+03 -.300E+02 0.894E-01 -.452E+00 -.133E+01 -.132E-03 0.511E-04 -.100E-03
-.878E+02 -.188E+03 -.120E+03 0.883E+02 0.188E+03 0.121E+03 -.484E+00 -.135E-01 -.869E+00 0.101E-04 0.925E-04 0.112E-03
-.222E+03 -.413E+01 -.827E+02 0.222E+03 0.406E+01 0.839E+02 -.458E+00 0.117E+00 -.116E+01 -.110E-03 -.814E-04 -.451E-04
-.189E+03 0.819E+02 0.115E+03 0.190E+03 -.827E+02 -.114E+03 -.744E+00 0.784E+00 -.127E+01 -.134E-03 -.253E-04 -.101E-03
0.370E+02 -.736E+01 0.228E+03 -.374E+02 0.683E+01 -.229E+03 0.372E+00 0.493E+00 0.403E+00 -.282E-04 -.552E-04 -.346E-04
-.905E+01 -.825E+02 0.533E+02 0.100E+02 0.860E+02 -.569E+02 -.101E+01 -.356E+01 0.369E+01 0.411E-06 0.639E-04 -.586E-04
0.624E+02 -.617E+02 -.155E+02 -.677E+02 0.631E+02 0.174E+02 0.515E+01 -.132E+01 -.188E+01 -.697E-04 0.306E-04 0.171E-04
-.458E+02 -.837E+02 -.124E+02 0.485E+02 0.884E+02 0.122E+02 -.273E+01 -.479E+01 0.194E+00 0.158E-05 0.699E-04 0.154E-04
0.631E+01 -.336E+02 -.812E+02 -.856E+01 0.333E+02 0.865E+02 0.221E+01 0.353E+00 -.517E+01 -.214E-04 0.235E-04 0.738E-04
-.918E+02 -.190E+02 -.842E+01 0.971E+02 0.204E+02 0.833E+01 -.531E+01 -.142E+01 0.591E-01 -.407E-04 0.662E-05 0.107E-04
-.413E+02 0.408E+02 -.606E+02 0.407E+02 -.447E+02 0.649E+02 0.615E+00 0.388E+01 -.411E+01 -.229E-04 -.185E-04 0.252E-04
-.492E+02 0.746E+02 0.277E+02 0.504E+02 -.800E+02 -.284E+02 -.131E+01 0.534E+01 0.781E+00 -.407E-04 0.816E-05 -.148E-04
-.650E+02 -.233E+02 0.688E+02 0.673E+02 0.256E+02 -.726E+02 -.247E+01 -.239E+01 0.381E+01 -.505E-04 -.117E-04 -.113E-04
-.249E+02 -.421E+02 0.771E+02 0.274E+02 0.452E+02 -.801E+02 -.255E+01 -.323E+01 0.319E+01 0.611E-05 0.738E-06 -.315E-04
0.632E+02 -.264E+02 0.485E+02 -.686E+02 0.279E+02 -.489E+02 0.530E+01 -.156E+01 0.381E+00 0.157E-04 -.262E-04 0.581E-06
-.589E+01 0.572E+02 0.664E+02 0.644E+01 -.622E+02 -.685E+02 -.616E+00 0.504E+01 0.225E+01 -.108E-04 -.163E-04 -.170E-04
0.886E+02 0.510E+02 0.643E+02 -.953E+02 -.503E+02 -.685E+02 0.670E+01 -.609E+00 0.439E+01 0.624E-04 -.446E-05 0.325E-04
0.834E+02 0.495E+02 -.864E+02 -.873E+02 -.543E+02 0.906E+02 0.430E+01 0.481E+01 -.449E+01 0.205E-04 -.270E-04 -.380E-05
0.173E+02 0.760E+02 -.107E+03 -.207E+02 -.813E+02 0.113E+03 0.336E+01 0.514E+01 -.547E+01 -.224E-04 -.195E-04 -.309E-05
-.207E+02 -.144E+02 0.918E+02 0.266E+02 0.157E+02 -.967E+02 -.629E+01 -.914E+00 0.477E+01 -.332E-04 -.474E-04 0.459E-04
0.597E+02 -.575E+02 -.382E+02 -.594E+02 0.612E+02 0.445E+02 -.299E+00 -.376E+01 -.621E+01 0.156E-04 -.500E-04 -.334E-04
0.454E+02 0.448E+03 0.672E+02 -.196E+02 -.471E+03 -.525E+02 -.255E+02 0.236E+02 -.145E+02 -.982E-04 -.444E-04 -.462E-05
0.274E+03 -.174E+03 -.267E+03 -.265E+03 0.207E+03 0.259E+03 -.834E+01 -.325E+02 0.787E+01 -.549E-04 -.151E-03 -.876E-04
-.245E+03 0.808E+02 -.351E+03 0.276E+03 -.578E+02 0.344E+03 -.305E+02 -.232E+02 0.691E+01 -.107E-03 -.382E-03 0.272E-03
0.350E+03 0.158E+02 0.185E+03 -.386E+03 -.391E+02 -.193E+03 0.361E+02 0.233E+02 0.666E+01 -.313E-04 -.808E-04 0.121E-03
-----------------------------------------------------------------------------------------------
0.288E+02 0.909E+01 -.276E+01 -.568E-13 0.711E-13 0.568E-13 -.288E+02 -.910E+01 0.277E+01 -.172E-02 -.160E-02 0.463E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.20696 7.31863 8.18484 0.375313 0.152523 -0.120857
8.85751 8.86392 6.36917 -0.153459 -0.087996 0.161526
8.76669 10.22726 7.02691 0.016202 0.112350 -0.039259
9.86236 10.27774 8.11590 0.004988 -0.017349 -0.014008
10.79556 9.06253 7.85149 -0.055300 0.040826 -0.018603
10.32061 8.47807 6.51527 -0.044901 -0.057877 0.028216
8.27425 8.72679 4.98679 -0.053272 -0.036353 -0.001124
8.99265 10.97158 6.22808 -0.025194 -0.104386 0.070619
7.76480 10.47706 7.38962 -0.071411 0.099864 0.026489
10.40656 11.23252 8.06504 -0.017035 -0.039244 0.032692
9.42395 10.20858 9.11797 -0.038039 0.012870 0.088214
11.85803 9.35056 7.82579 -0.072535 -0.052267 -0.027506
10.67571 8.31162 8.64057 -0.012989 -0.048239 0.124088
10.56803 7.41782 6.35992 -0.149104 -0.045090 0.069122
10.83709 9.01415 5.67841 -0.199606 -0.086580 0.097239
8.83171 9.42469 4.31848 -0.066265 -0.109232 0.163704
7.22086 9.02939 4.92630 -0.072823 -0.035665 0.019229
8.39751 7.72455 4.55124 -0.068915 -0.025450 0.118029
5.85563 5.53473 7.06425 -0.009518 0.041812 0.187369
5.04889 7.49824 9.84822 0.368487 -0.020263 -0.287476
8.01180 6.52411 10.37615 -0.013165 -0.177561 0.336108
5.60034 7.67573 6.30878 -0.463368 0.360897 -0.085215
4.89771 8.07142 7.70843 -0.050388 -0.127843 0.086779
6.66940 5.43773 7.60033 0.317731 0.244685 0.187260
5.57154 8.12228 9.30006 0.331242 0.119876 -0.352270
8.43034 7.13283 9.74811 0.358443 -0.092355 -0.127203
4.80296 7.54130 6.86181 -0.135117 -0.021952 -0.723162
-----------------------------------------------------------------------------------
total drift: -0.010746 -0.003602 0.007834
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -143.2415838037 eV
energy without entropy= -143.2532791462 energy(sigma->0) = -143.24548225
d Force = 0.1159326E+00[ 0.994E-01, 0.132E+00] d Energy = 0.1157846E+00 0.148E-03
d Force =-0.1142738E+02[-0.114E+02,-0.114E+02] d Ewald =-0.1142872E+02 0.134E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.116E+00 g(Stress)= 0.000E+00
retain information from N= 8 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 32.8397
eigenvalue spectrum of G is159.2728 84.9474 14.7074 2.9055 0.0261 0.2242 0.2242 0.4099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 1) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) : 0.2244670E+00 (-0.1737836E+02)
number of electron 78.0000078 magnetization
augmentation part 10.8813512 magnetization
free energy = -0.143017111468E+03 energy without entropy= -0.143029706729E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 2) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.5221960E+00 (-0.5773547E+00)
number of electron 78.0000078 magnetization
augmentation part 10.9166035 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7599
0.7599
free energy = -0.143539307477E+03 energy without entropy= -0.143551020350E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 3) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.2207862E-01 (-0.2238364E-01)
number of electron 78.0000078 magnetization
augmentation part 10.9026926 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0468
1.0468 1.0468
free energy = -0.143517228853E+03 energy without entropy= -0.143529292576E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 4) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.4575734E-02 (-0.4705676E-02)
number of electron 78.0000078 magnetization
augmentation part 10.8881013 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3184
1.9559 0.9996 0.9996
free energy = -0.143512653119E+03 energy without entropy= -0.143525013809E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 5) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.3212016E-02 (-0.1371986E-02)
number of electron 78.0000078 magnetization
augmentation part 10.8874234 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2951
2.2496 1.0334 1.0334 0.8639
free energy = -0.143515865135E+03 energy without entropy= -0.143528159197E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 6) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.7063142E-03 (-0.1542640E-03)
number of electron 78.0000078 magnetization
augmentation part 10.8880496 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3384
2.3692 0.9260 0.9260 1.2353 1.2353
free energy = -0.143516571449E+03 energy without entropy= -0.143528792932E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 7) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.2681790E-03 (-0.2979800E-04)
number of electron 78.0000078 magnetization
augmentation part 10.8882138 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3298
2.3670 1.3147 1.3147 0.8964 1.0429 1.0429
free energy = -0.143516839628E+03 energy without entropy= -0.143529078750E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 8) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.2154814E-03 (-0.1154448E-04)
number of electron 78.0000078 magnetization
augmentation part 10.8882986 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3597
2.5491 2.1028 1.1005 1.1005 0.8786 0.8931 0.8931
free energy = -0.143517055109E+03 energy without entropy= -0.143529293984E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 9) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.2082947E-03 (-0.3492018E-05)
number of electron 78.0000078 magnetization
augmentation part 10.8883391 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3527
2.5697 2.1860 1.1552 1.1552 1.0048 1.0048 0.8730 0.8730
free energy = -0.143517263404E+03 energy without entropy= -0.143529494487E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 10) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) :-0.2010629E-03 (-0.3069302E-05)
number of electron 78.0000078 magnetization
augmentation part 10.8883011 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4384
2.6373 2.6373 1.4918 1.4918 0.8842 0.9652 0.9652 0.9363 0.9363
free energy = -0.143517464467E+03 energy without entropy= -0.143529686095E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 11) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.2978482E-03 (-0.4182041E-05)
number of electron 78.0000078 magnetization
augmentation part 10.8881893 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4991
3.4037 2.6443 1.8150 0.9736 0.9736 1.1692 1.1692 0.9808 0.9309 0.9309
free energy = -0.143517762315E+03 energy without entropy= -0.143529981542E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 12) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.1094988E-03 (-0.1180853E-05)
number of electron 78.0000078 magnetization
augmentation part 10.8881896 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5662
4.4434 2.5585 1.7802 1.4090 1.4090 0.9649 0.9649 0.9624 0.9624 0.9336
0.8404
free energy = -0.143517871814E+03 energy without entropy= -0.143530096510E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 13) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.6198755E-04 (-0.4220553E-06)
number of electron 78.0000078 magnetization
augmentation part 10.8882050 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6623
5.1986 2.5643 2.3167 1.5433 1.5433 0.9730 0.9730 1.0611 1.0611 0.9335
0.9335 0.8457
free energy = -0.143517933802E+03 energy without entropy= -0.143530157652E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 14) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.5362165E-04 (-0.3763913E-06)
number of electron 78.0000078 magnetization
augmentation part 10.8882169 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7459
6.4240 2.6204 2.5493 1.8454 1.2642 1.2642 0.9831 0.9831 1.0156 1.0156
0.8553 0.9382 0.9382
free energy = -0.143517987423E+03 energy without entropy= -0.143530206594E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 15) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.1942484E-04 (-0.1066707E-06)
number of electron 78.0000078 magnetization
augmentation part 10.8882261 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8365
7.2298 3.1393 2.4346 2.1480 1.4640 1.4640 0.9821 0.9821 1.0984 1.0984
0.9347 0.9347 0.9343 0.8660
free energy = -0.143518006848E+03 energy without entropy= -0.143530226977E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 16) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.1361698E-04 (-0.1109297E-06)
number of electron 78.0000078 magnetization
augmentation part 10.8882268 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8677
7.7955 3.5372 2.3485 2.3485 1.8832 1.3086 1.0047 1.0047 1.0461 1.0461
1.0176 1.0176 0.9066 0.9066 0.8437
free energy = -0.143518020465E+03 energy without entropy= -0.143530242300E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 17) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.4872554E-05 (-0.2783140E-07)
number of electron 78.0000078 magnetization
augmentation part 10.8882268 magnetization
free energy = -0.143518025338E+03 energy without entropy= -0.143530246166E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-111.1435 2 -59.9868 3 -58.7767 4 -58.3735 5 -58.3106
6 -58.8176 7 -58.9079 8 -41.9316 9 -41.9405 10 -41.5033
11 -41.4095 12 -41.4861 13 -41.2563 14 -41.9392 15 -42.0246
16 -42.1572 17 -42.1563 18 -42.0769 19 -43.3510 20 -43.8889
21 -43.6718 22 -44.7457 23 -43.0895 24 -79.3644 25 -79.4905
26 -79.4542 27 -80.0596
E-fermi : -5.6547 XC(G=0): -0.9850 alpha+bet : -0.5049
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9829 2.00000
2 -25.8573 2.00000
3 -25.5581 2.00000
4 -25.5408 2.00000
5 -25.4805 2.00000
6 -24.7799 2.00000
7 -23.4153 2.00000
8 -22.8388 2.00000
9 -22.6727 2.00000
10 -21.1932 2.00000
11 -18.7141 2.00000
12 -17.7421 2.00000
13 -16.3848 2.00000
14 -13.9866 2.00000
15 -13.3639 2.00000
16 -12.7797 2.00000
17 -12.4160 2.00000
18 -11.7639 2.00000
19 -11.6167 2.00000
20 -10.7992 2.00000
21 -10.5555 2.00000
22 -10.5001 2.00000
23 -10.3505 2.00000
24 -10.0463 2.00000
25 -9.0666 2.00000
26 -8.9445 2.00000
27 -8.7681 2.00000
28 -8.5818 2.00000
29 -8.4875 2.00000
30 -8.2171 2.00000
31 -8.0552 2.00000
32 -7.5934 2.00000
33 -7.4112 2.00000
34 -7.0748 2.00000
35 -6.7227 2.00000
36 -6.4945 2.00000
37 -6.3575 2.00001
38 -6.1709 2.00160
39 -5.8223 1.99839
40 -3.3208 -0.00000
41 -0.6129 -0.00000
42 -0.5367 -0.00000
43 -0.3684 -0.00000
44 -0.1675 0.00000
45 0.2831 0.00000
46 0.3925 0.00000
47 0.4865 0.00000
48 0.5831 0.00000
49 0.6579 0.00000
50 0.7159 0.00000
51 0.8711 0.00000
52 0.9121 0.00000
53 1.0603 0.00000
54 1.0814 0.00000
55 1.1537 0.00000
56 1.2270 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-25.211 0.002 -0.035 0.006 -0.009 7.656 -0.001 0.017
0.002 -25.169 0.002 0.026 -0.008 -0.001 7.636 -0.001
-0.035 0.002 -25.164 0.006 0.005 0.017 -0.001 7.633
0.006 0.026 0.006 -25.165 0.001 -0.003 -0.013 -0.003
-0.009 -0.008 0.005 0.001 -25.211 0.004 0.004 -0.002
7.656 -0.001 0.017 -0.003 0.004 2.372 0.001 -0.006
-0.001 7.636 -0.001 -0.013 0.004 0.001 2.381 0.000
0.017 -0.001 7.633 -0.003 -0.002 -0.006 0.000 2.382
-0.003 -0.013 -0.003 7.634 -0.000 0.001 0.005 0.001
0.004 0.004 -0.002 -0.000 7.656 -0.001 -0.001 0.001
0.002 -0.001 0.001 0.001 -0.000 -0.005 -0.003 -0.004
-0.006 0.000 -0.005 -0.001 0.000 0.009 0.005 0.007
-0.005 0.001 -0.001 -0.000 -0.002 0.001 0.004 0.000
-0.000 0.002 0.002 -0.005 0.000 0.002 -0.004 0.002
0.002 -0.000 0.003 0.002 -0.005 -0.003 0.002 -0.001
-0.008 0.001 -0.001 -0.001 -0.002 0.001 0.006 0.000
-0.001 0.003 0.003 -0.007 0.001 0.004 -0.007 0.003
0.003 -0.001 0.005 0.003 -0.008 -0.006 0.004 -0.002
total augmentation occupancy for first ion, spin component: 1
2.000 0.001 -0.000 -0.000 -0.000 0.005 0.003 -0.002 0.000 -0.004 0.002 0.003 -0.013 -0.063 0.013 0.007
0.001 2.000 -0.001 -0.000 0.000 0.003 0.005 -0.003 -0.002 -0.002 -0.004 0.002 -0.084 -0.001 -0.064 0.050
-0.000 -0.001 2.000 0.001 0.000 -0.002 -0.003 0.006 0.005 0.003 0.003 0.003 0.030 0.015 0.037 -0.020
-0.000 -0.000 0.001 2.000 0.000 0.000 -0.002 0.005 0.011 0.001 0.004 0.003 -0.065 0.100 0.055 0.041
-0.000 0.000 0.000 0.000 2.000 -0.004 -0.002 0.003 0.001 0.007 -0.001 -0.000 0.066 0.069 0.049 -0.043
0.005 0.003 -0.002 0.000 -0.004 0.064 0.008 -0.009 0.013 -0.035 0.023 -0.003 -0.169 -0.173 0.002 0.060
0.003 0.005 -0.003 -0.002 -0.002 0.008 0.066 -0.009 -0.009 -0.023 -0.007 0.008 -0.105 -0.060 -0.185 0.028
-0.002 -0.003 0.006 0.005 0.003 -0.009 -0.009 0.054 0.028 0.017 0.018 -0.002 0.126 0.190 0.190 -0.039
0.000 -0.002 0.005 0.011 0.001 0.013 -0.009 0.028 0.108 0.006 0.017 0.010 -0.206 0.172 0.329 0.055
-0.004 -0.002 0.003 0.001 0.007 -0.035 -0.023 0.017 0.006 0.070 -0.001 -0.000 0.272 0.207 0.026 -0.092
0.002 -0.004 0.003 0.004 -0.001 0.023 -0.007 0.018 0.017 -0.001 1.720 0.060 -0.127 0.062 0.055 0.103
0.003 0.002 0.003 0.003 -0.000 -0.003 0.008 -0.002 0.010 -0.000 0.060 0.011 -0.064 0.078 -0.022 0.021
-0.013 -0.084 0.030 -0.065 0.066 -0.169 -0.105 0.126 -0.206 0.272 -0.127 -0.064 2.917 0.281 0.096 -0.909
-0.063 -0.001 0.015 0.100 0.069 -0.173 -0.060 0.190 0.172 0.207 0.062 0.078 0.281 3.126 0.452 -0.151
0.013 -0.064 0.037 0.055 0.049 0.002 -0.185 0.190 0.329 0.026 0.055 -0.022 0.096 0.452 2.886 0.001
0.007 0.050 -0.020 0.041 -0.043 0.060 0.028 -0.039 0.055 -0.092 0.103 0.021 -0.909 -0.151 0.001 0.309
0.040 0.000 -0.010 -0.062 -0.043 0.054 0.022 -0.060 -0.052 -0.068 -0.090 -0.026 -0.150 -0.942 -0.202 0.062
-0.009 0.041 -0.023 -0.037 -0.030 -0.006 0.054 -0.060 -0.110 -0.013 -0.003 0.005 -0.001 -0.200 -0.917 -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 7.73819 7.73819 7.73819
Ewald 2658.10504 979.13219 1502.32834 720.08318 -147.94975 207.42802
Hartree 3905.69732 2466.31342 2795.51968 636.43408 -161.27260 134.84420
E(xc) -329.44795 -330.12591 -329.24943 0.20681 0.02395 0.21019
Local -7490.99128 -4396.83995 -5226.33426 -1337.38099 294.39874 -357.74924
n-local -103.57657 -103.19685 -100.38770 1.24587 0.81812 2.06990
augment 207.65616 208.83678 207.00849 -1.46085 1.17989 0.57265
Kinetic 1138.20138 1162.53446 1136.25332 -20.94955 13.07994 15.73180
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.6177055 -5.6076735 -7.1233591 -1.8214524 0.2782911 3.1075157
in kB -3.1415519 -2.6620703 -3.3815954 -0.8646784 0.1321101 1.4751974
external PRESSURE = -3.0617392 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
-----------------------------------------------------------------------------------------------
-.180E+02 0.541E+02 0.947E+01 0.216E+02 -.527E+02 -.132E+02 -.331E+01 -.132E+01 0.367E+01 0.229E-03 0.124E-03 -.384E-03
0.972E+01 0.716E+01 0.968E+02 -.929E+01 -.682E+01 -.968E+02 -.638E+00 -.521E+00 0.179E-01 -.263E-03 0.717E-04 -.286E-04
0.489E+02 -.225E+03 0.327E+02 -.490E+02 0.226E+03 -.314E+02 -.159E-02 -.480E+00 -.113E+01 -.145E-03 -.129E-04 -.720E-04
-.890E+02 -.191E+03 -.120E+03 0.895E+02 0.191E+03 0.121E+03 -.513E+00 0.891E-02 -.797E+00 -.220E-03 0.236E-04 -.109E-03
-.225E+03 -.572E+01 -.821E+02 0.225E+03 0.556E+01 0.832E+02 -.483E+00 0.429E-01 -.110E+01 -.114E-03 -.561E-05 0.916E-04
-.192E+03 0.817E+02 0.116E+03 0.193E+03 -.825E+02 -.115E+03 -.688E+00 0.796E+00 -.121E+01 -.227E-03 -.817E-04 -.534E-04
0.369E+02 -.804E+01 0.231E+03 -.373E+02 0.755E+01 -.231E+03 0.259E+00 0.478E+00 0.336E+00 -.134E-03 -.173E-04 -.862E-04
-.957E+01 -.827E+02 0.538E+02 0.106E+02 0.861E+02 -.575E+02 -.104E+01 -.356E+01 0.373E+01 -.351E-04 -.145E-04 0.457E-05
0.623E+02 -.631E+02 -.152E+02 -.674E+02 0.646E+02 0.170E+02 0.508E+01 -.139E+01 -.183E+01 0.218E-04 -.122E-04 -.356E-04
-.461E+02 -.838E+02 -.124E+02 0.488E+02 0.886E+02 0.123E+02 -.274E+01 -.478E+01 0.189E+00 -.288E-04 0.171E-04 -.182E-04
0.603E+01 -.344E+02 -.815E+02 -.825E+01 0.341E+02 0.867E+02 0.218E+01 0.317E+00 -.515E+01 -.251E-04 -.285E-05 -.971E-05
-.924E+02 -.190E+02 -.769E+01 0.977E+02 0.203E+02 0.754E+01 -.534E+01 -.140E+01 0.115E+00 0.737E-05 0.473E-05 0.166E-04
-.427E+02 0.399E+02 -.609E+02 0.421E+02 -.437E+02 0.651E+02 0.549E+00 0.383E+01 -.410E+01 -.255E-04 -.329E-04 0.298E-04
-.499E+02 0.748E+02 0.284E+02 0.511E+02 -.801E+02 -.291E+02 -.131E+01 0.533E+01 0.805E+00 -.362E-04 -.672E-04 -.145E-04
-.652E+02 -.233E+02 0.695E+02 0.674E+02 0.256E+02 -.733E+02 -.244E+01 -.240E+01 0.384E+01 -.239E-04 0.258E-04 -.666E-04
-.253E+02 -.420E+02 0.775E+02 0.277E+02 0.451E+02 -.805E+02 -.257E+01 -.321E+01 0.319E+01 -.243E-04 0.404E-05 -.339E-04
0.629E+02 -.266E+02 0.496E+02 -.681E+02 0.281E+02 -.500E+02 0.523E+01 -.157E+01 0.461E+00 -.160E-05 -.790E-05 -.163E-04
-.600E+01 0.572E+02 0.671E+02 0.654E+01 -.622E+02 -.692E+02 -.626E+00 0.501E+01 0.225E+01 -.269E-04 -.264E-05 -.222E-04
0.898E+02 0.544E+02 0.595E+02 -.960E+02 -.541E+02 -.631E+02 0.662E+01 -.150E+00 0.403E+01 -.363E-04 0.119E-04 -.380E-04
0.835E+02 0.511E+02 -.871E+02 -.876E+02 -.564E+02 0.916E+02 0.433E+01 0.507E+01 -.461E+01 -.402E-04 -.388E-04 0.732E-05
0.199E+02 0.710E+02 -.108E+03 -.231E+02 -.752E+02 0.113E+03 0.335E+01 0.451E+01 -.542E+01 0.387E-04 0.352E-04 -.439E-04
-.244E+02 -.195E+02 0.895E+02 0.324E+02 0.216E+02 -.955E+02 -.710E+01 -.153E+01 0.513E+01 -.326E-04 -.191E-05 0.685E-05
0.594E+02 -.461E+02 -.418E+02 -.590E+02 0.487E+02 0.474E+02 -.363E+00 -.292E+01 -.615E+01 -.140E-04 -.195E-04 -.633E-04
0.542E+02 0.448E+03 0.659E+02 -.285E+02 -.470E+03 -.521E+02 -.257E+02 0.222E+02 -.140E+02 0.766E-04 0.132E-03 -.108E-03
0.279E+03 -.176E+03 -.262E+03 -.271E+03 0.209E+03 0.253E+03 -.740E+01 -.333E+02 0.805E+01 0.684E-04 0.223E-04 -.275E-03
-.240E+03 0.972E+02 -.352E+03 0.271E+03 -.775E+02 0.345E+03 -.313E+02 -.200E+02 0.740E+01 0.588E-04 0.651E-04 -.458E-04
0.341E+03 0.181E+02 0.178E+03 -.379E+03 -.401E+02 -.185E+03 0.374E+02 0.220E+02 0.829E+01 0.273E-05 0.924E-04 0.816E-04
-----------------------------------------------------------------------------------------------
0.286E+02 0.887E+01 -.601E+01 -.114E-12 0.213E-13 0.142E-12 -.286E+02 -.888E+01 0.602E+01 -.949E-03 0.312E-03 -.129E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.28234 7.35232 8.16988 0.314735 0.119146 -0.015823
8.83429 8.85436 6.39483 -0.209859 -0.182250 0.084278
8.75933 10.22934 7.02976 -0.056161 0.163532 0.144316
9.85838 10.27528 8.12140 -0.078835 0.061361 0.003924
10.78572 9.05906 7.85803 -0.053914 -0.114071 0.007767
10.29782 8.46697 6.52782 0.073049 -0.014603 0.052115
8.26234 8.71788 5.00361 -0.157104 -0.016907 -0.076341
8.99006 10.96694 6.22881 0.002592 -0.116751 0.031948
7.75621 10.49417 7.39048 0.036247 0.071478 0.017788
10.40602 11.22851 8.07145 -0.025422 -0.043874 0.020836
9.42156 10.21110 9.12634 -0.035751 0.008571 0.038280
11.84813 9.34228 7.82130 -0.045702 -0.031888 -0.033940
10.67540 8.30999 8.65442 -0.018334 0.015392 0.064264
10.54451 7.40675 6.36944 -0.148947 -0.036836 0.097071
10.80759 9.00306 5.68701 -0.202917 -0.091305 0.105325
8.82594 9.41327 4.33560 -0.081164 -0.130769 0.228901
7.20747 9.02504 4.92809 0.018182 -0.078709 0.041378
8.38788 7.71476 4.56648 -0.090018 0.010090 0.156673
5.86586 5.52876 7.10819 0.414067 0.177047 0.367766
5.11987 7.50390 9.78877 0.199474 -0.264692 -0.031062
8.02936 6.51621 10.41907 0.200879 0.232981 -0.263703
5.53885 7.74708 6.26751 0.877851 0.541772 -0.883046
4.87235 8.01379 7.69337 -0.008223 -0.306344 -0.501231
6.70893 5.48587 7.62384 -0.115020 0.092239 -0.119053
5.62411 8.13519 9.24598 0.416249 0.357107 -0.647089
8.47571 7.08674 9.75314 0.063663 -0.343530 0.216237
4.76344 7.56723 6.78332 -1.289615 -0.078186 0.892419
-----------------------------------------------------------------------------------
total drift: -0.006938 -0.011436 0.008429
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -143.5180253376 eV
energy without entropy= -143.5302461657 energy(sigma->0) = -143.52209895
d Force = 0.2738443E+00[ 0.193E+00, 0.355E+00] d Energy = 0.2764415E+00-0.260E-02
d Force =-0.2846543E+02[-0.285E+02,-0.284E+02] d Ewald =-0.2845509E+02-0.103E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.326E+00 g(Stress)= 0.000E+00
retain information from N= 9 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 30.6214
eigenvalue spectrum of G is155.6312 96.3188 14.8998 6.1397 1.3594 0.0489 0.4347 0.4347 0.3256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 1) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) : 0.2406935E-02 (-0.6676835E+01)
number of electron 77.9999965 magnetization
augmentation part 10.8912464 magnetization
free energy = -0.143515613530E+03 energy without entropy= -0.143530004764E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 2) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.1643261E+00 (-0.1863644E+00)
number of electron 77.9999965 magnetization
augmentation part 10.9090088 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8459
0.8459
free energy = -0.143679939670E+03 energy without entropy= -0.143693522581E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 3) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) : 0.2812216E-02 (-0.7869900E-02)
number of electron 77.9999965 magnetization
augmentation part 10.9000556 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1106
1.1106 1.1106
free energy = -0.143677127454E+03 energy without entropy= -0.143691838471E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 4) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) : 0.5356911E-04 (-0.1197105E-02)
number of electron 77.9999965 magnetization
augmentation part 10.8952550 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3515
2.0960 0.9792 0.9792
free energy = -0.143677073885E+03 energy without entropy= -0.143692821234E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 5) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.1774139E-02 (-0.5735364E-03)
number of electron 77.9999965 magnetization
augmentation part 10.8946651 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2986
2.2684 1.0328 1.0328 0.8602
free energy = -0.143678848024E+03 energy without entropy= -0.143695681673E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 6) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.1544290E-03 (-0.7249688E-04)
number of electron 77.9999965 magnetization
augmentation part 10.8950239 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3477
2.4128 0.9010 0.9010 1.2618 1.2618
free energy = -0.143679002453E+03 energy without entropy= -0.143695955107E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 7) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.1000585E-03 (-0.1514254E-04)
number of electron 77.9999965 magnetization
augmentation part 10.8952802 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3396
2.3931 1.4319 1.1592 0.9483 1.0526 1.0526
free energy = -0.143679102511E+03 energy without entropy= -0.143696272234E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 8) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.9096861E-04 (-0.6971406E-05)
number of electron 77.9999965 magnetization
augmentation part 10.8954683 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3642
2.6157 2.0089 1.0792 1.0792 0.8846 0.9409 0.9409
free energy = -0.143679193480E+03 energy without entropy= -0.143696843182E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 9) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.8045444E-04 (-0.4658941E-05)
number of electron 77.9999965 magnetization
augmentation part 10.8955639 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3036
2.6476 2.0633 1.0619 1.0619 0.8572 0.8572 0.9400 0.9400
free energy = -0.143679273934E+03 energy without entropy= -0.143697416064E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 10) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.4796329E-04 (-0.1984508E-05)
number of electron 77.9999965 magnetization
augmentation part 10.8955429 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2876
2.6550 2.0513 1.0571 1.0571 1.0659 1.0659 0.8407 0.8975 0.8975
free energy = -0.143679321897E+03 energy without entropy= -0.143697805504E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 11) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.6022426E-04 (-0.4197689E-05)
number of electron 77.9999965 magnetization
augmentation part 10.8957172 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6260
4.4210 2.6531 2.0963 1.0835 1.0835 1.1030 1.1030 0.8593 0.9287 0.9287
free energy = -0.143679382122E+03 energy without entropy= -0.143698592558E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 12) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) : 0.4860150E-04 (-0.3619750E-05)
number of electron 77.9999965 magnetization
augmentation part 10.8954735 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5738
4.2764 2.6217 2.2031 1.2703 1.2703 1.1097 1.1097 0.9256 0.9256 0.7994
0.7994
free energy = -0.143679333520E+03 energy without entropy= -0.143697830584E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 13) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.7314421E-04 (-0.4358985E-05)
number of electron 77.9999965 magnetization
augmentation part 10.8956269 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7108
5.4362 2.9229 2.5591 1.6367 1.2343 1.0494 1.0494 1.0980 1.0980 0.8808
0.8808 0.6847
free energy = -0.143679406664E+03 energy without entropy= -0.143697729851E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 14) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.5031642E-04 (-0.7509506E-05)
number of electron 77.9999965 magnetization
augmentation part 10.8954715 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8512
7.8362 3.0923 2.6363 1.6534 1.0413 1.0413 1.2418 0.9943 0.9943 0.8856
0.8856 0.8814 0.8814
free energy = -0.143679456981E+03 energy without entropy= -0.143697014944E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 15) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.1799266E-04 (-0.1123931E-04)
number of electron 77.9999965 magnetization
augmentation part 10.8953322 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7758
8.5143 3.0387 2.6375 1.6316 1.2671 0.9928 0.9928 0.8852 0.8852 1.0032
1.0032 0.9099 0.9099 0.1893
free energy = -0.143679474973E+03 energy without entropy= -0.143696070653E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 16) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.8138049E-05 (-0.6649757E-05)
number of electron 77.9999965 magnetization
augmentation part 10.8953322 magnetization
free energy = -0.143679483112E+03 energy without entropy= -0.143696786263E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-111.2169 2 -59.9969 3 -58.7901 4 -58.3961 5 -58.3286
6 -58.8190 7 -58.9132 8 -41.9850 9 -41.9566 10 -41.5343
11 -41.4179 12 -41.5012 13 -41.2607 14 -41.9528 15 -42.0599
16 -42.2063 17 -42.1877 18 -42.1016 19 -43.4286 20 -44.1402
21 -43.6415 22 -44.4017 23 -43.0327 24 -79.4134 25 -79.5090
26 -79.4176 27 -79.9623
E-fermi : -5.7923 XC(G=0): -0.9926 alpha+bet : -0.5049
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.0325 2.00000
2 -25.9357 2.00000
3 -25.6274 2.00000
4 -25.5956 2.00000
5 -25.5521 2.00000
6 -24.6176 2.00000
7 -23.4854 2.00000
8 -22.9052 2.00000
9 -22.6987 2.00000
10 -21.1873 2.00000
11 -18.7217 2.00000
12 -17.7580 2.00000
13 -16.3956 2.00000
14 -13.9981 2.00000
15 -13.4162 2.00000
16 -12.5704 2.00000
17 -12.4728 2.00000
18 -11.7827 2.00000
19 -11.6172 2.00000
20 -10.8605 2.00000
21 -10.5869 2.00000
22 -10.5218 2.00000
23 -10.3832 2.00000
24 -10.0754 2.00000
25 -9.1021 2.00000
26 -8.9153 2.00000
27 -8.7367 2.00000
28 -8.5671 2.00000
29 -8.4912 2.00000
30 -8.2301 2.00000
31 -8.0585 2.00000
32 -7.5633 2.00000
33 -7.4271 2.00000
34 -7.0536 2.00000
35 -6.7337 2.00000
36 -6.4801 2.00001
37 -6.3780 2.00028
38 -6.1774 2.02020
39 -5.9521 1.97951
40 -3.2616 -0.00000
41 -0.6638 -0.00000
42 -0.5440 -0.00000
43 -0.3922 0.00000
44 -0.1491 0.00000
45 0.2785 0.00000
46 0.3825 0.00000
47 0.4837 0.00000
48 0.5736 0.00000
49 0.6314 0.00000
50 0.6944 0.00000
51 0.8620 0.00000
52 0.9229 0.00000
53 1.0702 0.00000
54 1.0751 0.00000
55 1.1725 0.00000
56 1.1961 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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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-0.001 -25.228 -0.001 0.028 -0.003 0.000 7.668 0.000
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.73819 7.73819 7.73819
Ewald 2666.99476 991.94072 1496.95899 736.26718 -186.53593 206.41942
Hartree 3914.57773 2476.31318 2792.04332 640.92544 -186.74125 141.67950
E(xc) -329.49748 -330.18598 -329.30768 0.24935 -0.01947 0.19028
Local -7508.36420 -4420.36811 -5216.68987 -1356.29517 356.97906 -363.71589
n-local -103.93269 -103.66869 -100.99675 1.38480 0.52279 1.63300
augment 207.71658 209.04688 207.12669 -1.59026 1.25404 0.64534
Kinetic 1137.71094 1164.03045 1135.60692 -22.32690 14.85617 16.05505
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.0561722 -5.1533572 -7.5201870 -1.3855650 0.3154058 2.9066970
in kB -3.3497005 -2.4463976 -3.5699772 -0.6577543 0.1497292 1.3798649
external PRESSURE = -3.1220251 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
-----------------------------------------------------------------------------------------------
-.178E+02 0.507E+02 0.826E+01 0.209E+02 -.497E+02 -.111E+02 -.285E+01 -.931E+00 0.321E+01 0.172E-01 -.154E-01 -.124E+00
0.946E+01 0.421E+01 0.984E+02 -.888E+01 -.372E+01 -.985E+02 -.720E+00 -.573E+00 0.987E-01 -.443E-02 -.280E-02 0.170E-02
0.480E+02 -.227E+03 0.340E+02 -.480E+02 0.228E+03 -.327E+02 -.643E-01 -.640E+00 -.101E+01 0.627E-03 -.808E-02 -.613E-02
-.900E+02 -.192E+03 -.120E+03 0.904E+02 0.192E+03 0.121E+03 -.547E+00 -.344E-02 -.736E+00 -.446E-02 -.200E-03 -.784E-02
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0.368E+02 -.878E+01 0.232E+03 -.372E+02 0.829E+01 -.232E+03 0.208E+00 0.413E+00 0.451E+00 0.446E-02 -.123E-02 0.107E-01
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0.624E+02 -.638E+02 -.150E+02 -.674E+02 0.654E+02 0.169E+02 0.508E+01 -.142E+01 -.181E+01 0.267E-02 -.143E-02 -.173E-02
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-.502E+02 0.750E+02 0.288E+02 0.513E+02 -.804E+02 -.295E+02 -.128E+01 0.535E+01 0.811E+00 -.200E-02 0.117E-02 -.635E-03
-.653E+02 -.234E+02 0.703E+02 0.676E+02 0.258E+02 -.742E+02 -.245E+01 -.244E+01 0.393E+01 -.211E-02 -.598E-04 0.363E-03
-.257E+02 -.422E+02 0.779E+02 0.284E+02 0.454E+02 -.809E+02 -.264E+01 -.325E+01 0.322E+01 -.137E-04 -.771E-03 0.193E-02
0.629E+02 -.268E+02 0.501E+02 -.682E+02 0.283E+02 -.505E+02 0.525E+01 -.158E+01 0.492E+00 0.267E-02 -.826E-03 0.151E-02
-.608E+01 0.574E+02 0.674E+02 0.663E+01 -.625E+02 -.695E+02 -.645E+00 0.504E+01 0.224E+01 0.327E-03 0.927E-03 0.211E-02
0.914E+02 0.561E+02 0.571E+02 -.979E+02 -.559E+02 -.608E+02 0.679E+01 0.735E-01 0.394E+01 0.111E-01 -.109E-02 0.467E-02
0.840E+02 0.531E+02 -.887E+02 -.888E+02 -.594E+02 0.941E+02 0.451E+01 0.551E+01 -.494E+01 -.355E-02 -.622E-02 0.394E-02
0.220E+02 0.684E+02 -.109E+03 -.253E+02 -.724E+02 0.114E+03 0.346E+01 0.428E+01 -.554E+01 -.475E-02 -.624E-02 0.605E-02
-.231E+02 -.223E+02 0.862E+02 0.298E+02 0.244E+02 -.913E+02 -.663E+01 -.174E+01 0.473E+01 0.509E-02 -.516E-03 -.161E-02
0.572E+02 -.403E+02 -.444E+02 -.566E+02 0.428E+02 0.504E+02 -.591E+00 -.264E+01 -.639E+01 0.130E-02 -.243E-03 -.126E-02
0.591E+02 0.448E+03 0.650E+02 -.330E+02 -.470E+03 -.512E+02 -.261E+02 0.216E+02 -.138E+02 0.103E-01 -.336E-02 -.922E-02
0.281E+03 -.177E+03 -.257E+03 -.274E+03 0.212E+03 0.247E+03 -.665E+01 -.341E+02 0.863E+01 0.541E-02 -.616E-02 -.103E-01
-.236E+03 0.107E+03 -.351E+03 0.268E+03 -.888E+02 0.344E+03 -.319E+02 -.181E+02 0.780E+01 -.349E-02 -.275E-02 -.431E-02
0.334E+03 0.200E+02 0.175E+03 -.372E+03 -.415E+02 -.185E+03 0.375E+02 0.215E+02 0.994E+01 0.162E-01 -.688E-02 -.885E-02
-----------------------------------------------------------------------------------------------
0.280E+02 0.859E+01 -.778E+01 0.114E-12 -.114E-12 0.256E-12 -.280E+02 -.855E+01 0.795E+01 0.324E-01 -.589E-01 -.157E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.33089 7.37338 8.15865 0.248837 0.056681 0.234361
8.81643 8.84460 6.41166 -0.143423 -0.076097 0.058075
8.75432 10.23496 7.03332 -0.076326 -0.097328 0.229131
9.85497 10.27502 8.12443 -0.128786 0.033115 0.063330
10.77906 9.05531 7.86153 -0.047095 -0.137418 0.054660
10.28688 8.46046 6.53526 -0.084124 -0.044594 0.147952
8.25262 8.71268 5.01081 -0.164446 -0.080093 0.123906
8.98854 10.96094 6.23078 0.037205 -0.037626 -0.077099
7.75197 10.50547 7.39159 0.030607 0.088532 0.045064
10.40500 11.22510 8.07552 0.001572 -0.001072 0.015886
9.41920 10.21275 9.13223 -0.018302 0.010392 -0.020737
11.84124 9.33684 7.81802 -0.031894 -0.021166 -0.029072
10.67470 8.30910 8.66408 -0.024365 0.051551 0.016730
10.52776 7.39986 6.37719 -0.114424 -0.061529 0.103854
10.78621 8.99458 5.69470 -0.129787 -0.028126 0.002579
8.82057 9.40351 4.35092 -0.015539 -0.042729 0.157296
7.20012 9.02073 4.93005 -0.038668 -0.068046 0.028047
8.38026 7.70970 4.57886 -0.099320 -0.043523 0.116357
5.87913 5.53013 7.14010 0.299039 0.257925 0.242018
5.17268 7.51159 9.74516 -0.247611 -0.878573 0.514680
8.04247 6.51499 10.43940 0.149713 0.229989 -0.351961
5.51161 7.79742 6.23392 0.109741 0.299666 -0.349651
4.85970 7.97575 7.67450 -0.017105 -0.176065 -0.425148
6.73089 5.51531 7.63595 0.002704 -0.004093 -0.085262
5.65417 8.14010 9.21083 0.908719 0.965898 -1.204316
8.50427 7.05502 9.75908 0.018062 -0.211013 0.039344
4.72380 7.58053 6.74942 -0.424984 0.015343 0.349977
-----------------------------------------------------------------------------------
total drift: -0.011494 -0.020711 0.013612
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -143.6794831115 eV
energy without entropy= -143.6967862632 energy(sigma->0) = -143.68525083
d Force = 0.1612117E+00[ 0.125E+00, 0.197E+00] d Energy = 0.1614578E+00-0.246E-03
d Force =-0.1633068E+02[-0.164E+02,-0.163E+02] d Ewald =-0.1632895E+02-0.173E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.289E+00 g(Stress)= 0.000E+00
retain information from N= 10 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 34.4905
eigenvalue spectrum of G is219.0891 94.7851 13.9729 12.6098 2.6952 0.4324 0.4324 0.1585 0.3763 0.3530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 1) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.4468702E-01 (-0.5723204E+00)
number of electron 77.9999927 magnetization
augmentation part 10.9021891 magnetization
free energy = -0.143724161989E+03 energy without entropy= -0.143743239965E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 2) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.1159643E-01 (-0.1364213E-01)
number of electron 77.9999927 magnetization
augmentation part 10.9027564 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9138
0.9138
free energy = -0.143735758415E+03 energy without entropy= -0.143754720532E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 3) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) : 0.2475012E-03 (-0.5371121E-03)
number of electron 77.9999927 magnetization
augmentation part 10.9001524 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2549
1.2549 1.2549
free energy = -0.143735510914E+03 energy without entropy= -0.143754711466E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 4) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.2694273E-03 (-0.1014911E-03)
number of electron 77.9999927 magnetization
augmentation part 10.8998482 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4165
2.1931 1.0282 1.0282
free energy = -0.143735780341E+03 energy without entropy= -0.143755372267E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 5) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.1927657E-03 (-0.3789726E-04)
number of electron 77.9999927 magnetization
augmentation part 10.8999308 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4108
2.3112 1.2374 1.2374 0.8573
free energy = -0.143735973107E+03 energy without entropy= -0.143756064727E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 6) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.1968026E-04 (-0.9393736E-05)
number of electron 77.9999927 magnetization
augmentation part 10.8999011 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2977
2.3247 1.1759 1.1759 0.9061 0.9061
free energy = -0.143735992787E+03 energy without entropy= -0.143756463324E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 7) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) : 0.3397690E-07 (-0.1605934E-05)
number of electron 77.9999927 magnetization
augmentation part 10.8999011 magnetization
free energy = -0.143735992753E+03 energy without entropy= -0.143756699045E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-111.2278 2 -59.9974 3 -58.7951 4 -58.3990 5 -58.3293
6 -58.8171 7 -58.9127 8 -41.9758 9 -41.9702 10 -41.5391
11 -41.4311 12 -41.5002 13 -41.2752 14 -41.9504 15 -42.0590
16 -42.2143 17 -42.2043 18 -42.1102 19 -43.4951 20 -44.0560
21 -43.6715 22 -44.4420 23 -43.0840 24 -79.4454 25 -79.5107
26 -79.3857 27 -79.9440
E-fermi : -5.8279 XC(G=0): -0.9842 alpha+bet : -0.5049
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.0447 2.00000
2 -25.9527 2.00000
3 -25.6375 2.00000
4 -25.6065 2.00000
5 -25.5644 2.00000
6 -24.6493 2.00000
7 -23.4840 2.00000
8 -22.9017 2.00000
9 -22.7222 2.00000
10 -21.1809 2.00000
11 -18.7234 2.00000
12 -17.7627 2.00000
13 -16.3943 2.00000
14 -14.0021 2.00000
15 -13.4248 2.00000
16 -12.5846 2.00000
17 -12.4900 2.00000
18 -11.7859 2.00000
19 -11.6145 2.00000
20 -10.8666 2.00000
21 -10.5972 2.00000
22 -10.5276 2.00000
23 -10.3943 2.00000
24 -10.0818 2.00000
25 -9.1062 2.00000
26 -8.9051 2.00000
27 -8.7395 2.00000
28 -8.5678 2.00000
29 -8.4928 2.00000
30 -8.2207 2.00000
31 -8.0626 2.00000
32 -7.5648 2.00000
33 -7.4358 2.00000
34 -7.0528 2.00000
35 -6.7385 2.00000
36 -6.4890 2.00003
37 -6.3806 2.00066
38 -6.1706 2.03592
39 -5.9817 1.96339
40 -3.2273 -0.00000
41 -0.6598 -0.00000
42 -0.5360 -0.00000
43 -0.3936 0.00000
44 -0.1520 0.00000
45 0.2847 0.00000
46 0.3931 0.00000
47 0.4906 0.00000
48 0.5820 0.00000
49 0.6404 0.00000
50 0.6958 0.00000
51 0.8663 0.00000
52 0.9279 0.00000
53 1.0771 0.00000
54 1.0898 0.00000
55 1.1822 0.00000
56 1.2023 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-25.277 -0.001 -0.035 0.000 -0.009 7.692 0.001 0.017
-0.001 -25.238 -0.002 0.027 -0.002 0.001 7.673 0.001
-0.035 -0.002 -25.232 0.005 0.004 0.017 0.001 7.670
0.000 0.027 0.005 -25.234 -0.003 -0.000 -0.013 -0.002
-0.009 -0.002 0.004 -0.003 -25.279 0.004 0.001 -0.002
7.692 0.001 0.017 -0.000 0.004 2.356 0.000 -0.006
0.001 7.673 0.001 -0.013 0.001 0.000 2.364 -0.001
0.017 0.001 7.670 -0.002 -0.002 -0.006 -0.001 2.365
-0.000 -0.013 -0.002 7.672 0.001 -0.000 0.006 0.001
0.004 0.001 -0.002 0.001 7.693 -0.001 0.000 0.001
0.002 -0.001 0.001 0.000 -0.000 -0.005 -0.002 -0.004
-0.006 0.002 -0.004 -0.000 0.000 0.009 0.002 0.007
-0.004 -0.000 -0.002 -0.000 -0.003 0.000 0.003 0.000
-0.000 0.003 0.000 -0.003 0.000 0.003 -0.004 0.001
0.003 -0.000 0.002 0.000 -0.004 -0.003 0.003 -0.001
-0.006 -0.001 -0.002 -0.001 -0.004 0.001 0.006 0.000
-0.001 0.005 0.000 -0.005 0.001 0.005 -0.006 0.002
0.005 -0.001 0.004 0.001 -0.006 -0.006 0.005 -0.003
total augmentation occupancy for first ion, spin component: 1
2.000 0.001 -0.000 -0.000 -0.000 0.005 0.003 -0.003 0.000 -0.005 0.003 0.003 -0.024 -0.068 0.007 0.014
0.001 1.999 -0.001 -0.000 -0.000 0.003 0.004 -0.003 -0.002 -0.002 -0.003 0.001 -0.072 -0.010 -0.070 0.042
-0.000 -0.001 2.000 0.001 0.000 -0.003 -0.003 0.005 0.005 0.003 0.003 0.003 0.032 0.026 0.046 -0.022
-0.000 -0.000 0.001 2.000 0.000 0.000 -0.002 0.004 0.011 -0.000 0.003 0.003 -0.071 0.091 0.061 0.044
-0.000 -0.000 0.000 0.000 2.000 -0.005 -0.002 0.003 0.000 0.006 -0.001 -0.000 0.072 0.066 0.035 -0.048
0.005 0.003 -0.003 0.000 -0.005 0.068 0.008 -0.010 0.012 -0.037 0.025 -0.003 -0.177 -0.191 -0.001 0.063
0.003 0.004 -0.003 -0.002 -0.002 0.008 0.067 -0.011 -0.009 -0.022 -0.011 0.007 -0.102 -0.068 -0.200 0.029
-0.003 -0.003 0.005 0.004 0.003 -0.010 -0.011 0.055 0.027 0.016 0.017 -0.002 0.125 0.186 0.203 -0.039
0.000 -0.002 0.005 0.011 0.000 0.012 -0.009 0.027 0.104 0.002 0.012 0.008 -0.221 0.167 0.314 0.060
-0.005 -0.002 0.003 -0.000 0.006 -0.037 -0.022 0.016 0.002 0.070 -0.001 -0.001 0.273 0.200 0.011 -0.092
0.003 -0.003 0.003 0.003 -0.001 0.025 -0.011 0.017 0.012 -0.001 1.711 0.062 -0.134 0.062 0.028 0.106
0.003 0.001 0.003 0.003 -0.000 -0.003 0.007 -0.002 0.008 -0.001 0.062 0.011 -0.065 0.073 -0.025 0.022
-0.024 -0.072 0.032 -0.071 0.072 -0.177 -0.102 0.125 -0.221 0.273 -0.134 -0.065 2.979 0.211 0.121 -0.934
-0.068 -0.010 0.026 0.091 0.066 -0.191 -0.068 0.186 0.167 0.200 0.062 0.073 0.211 3.102 0.364 -0.123
0.007 -0.070 0.046 0.061 0.035 -0.001 -0.200 0.203 0.314 0.011 0.028 -0.025 0.121 0.364 2.907 -0.008
0.014 0.042 -0.022 0.044 -0.048 0.063 0.029 -0.039 0.060 -0.092 0.106 0.022 -0.934 -0.123 -0.008 0.318
0.043 0.006 -0.017 -0.056 -0.041 0.059 0.024 -0.058 -0.051 -0.066 -0.088 -0.025 -0.121 -0.930 -0.169 0.052
-0.004 0.044 -0.028 -0.041 -0.021 -0.004 0.059 -0.064 -0.105 -0.008 0.011 0.007 -0.010 -0.168 -0.919 -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 7.73819 7.73819 7.73819
Ewald 2672.02983 997.73211 1496.80943 737.64027 -195.59384 208.73945
Hartree 3918.74226 2482.77256 2791.60612 640.62383 -192.79964 145.54217
E(xc) -329.57061 -330.26110 -329.38284 0.25400 -0.02927 0.18567
Local -7517.38988 -4433.14807 -5215.50752 -1357.06391 371.72660 -370.00728
n-local -104.06370 -103.89483 -101.21248 1.35473 0.39756 1.51190
augment 207.74391 209.14775 207.14114 -1.60370 1.28750 0.67539
Kinetic 1138.03695 1164.58426 1135.58846 -22.59103 15.50714 16.23689
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.7330689 -5.3291330 -7.2194960 -1.3857927 0.4960479 2.8841891
in kB -3.1963172 -2.5298418 -3.4272334 -0.6578624 0.2354835 1.3691800
external PRESSURE = -3.0511308 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
-----------------------------------------------------------------------------------------------
-.184E+02 0.518E+02 0.760E+01 0.214E+02 -.509E+02 -.102E+02 -.269E+01 -.835E+00 0.292E+01 0.471E-02 -.328E-02 -.964E-01
0.923E+01 0.333E+01 0.991E+02 -.861E+01 -.280E+01 -.991E+02 -.731E+00 -.567E+00 0.137E+00 -.439E-02 -.399E-02 0.165E-02
0.477E+02 -.228E+03 0.344E+02 -.477E+02 0.228E+03 -.332E+02 -.537E-01 -.654E+00 -.104E+01 -.110E-02 -.356E-02 -.362E-02
-.905E+02 -.192E+03 -.120E+03 0.910E+02 0.192E+03 0.121E+03 -.536E+00 -.235E-01 -.739E+00 -.430E-02 0.123E-03 -.656E-02
-.227E+03 -.729E+01 -.819E+02 0.227E+03 0.715E+01 0.830E+02 -.489E+00 0.812E-01 -.108E+01 -.581E-02 0.182E-02 -.739E-02
-.194E+03 0.806E+02 0.118E+03 0.194E+03 -.814E+02 -.117E+03 -.836E+00 0.727E+00 -.110E+01 -.826E-02 0.119E-02 -.306E-02
0.368E+02 -.898E+01 0.232E+03 -.372E+02 0.849E+01 -.233E+03 0.228E+00 0.402E+00 0.487E+00 0.132E-02 -.130E-02 0.637E-02
-.101E+02 -.826E+02 0.547E+02 0.113E+02 0.861E+02 -.586E+02 -.109E+01 -.356E+01 0.382E+01 -.200E-03 -.131E-02 0.370E-03
0.624E+02 -.642E+02 -.149E+02 -.675E+02 0.657E+02 0.168E+02 0.509E+01 -.144E+01 -.181E+01 0.191E-02 -.119E-02 -.130E-02
-.466E+02 -.839E+02 -.124E+02 0.494E+02 0.887E+02 0.122E+02 -.278E+01 -.478E+01 0.187E+00 -.105E-02 -.477E-03 -.951E-03
0.574E+01 -.349E+02 -.818E+02 -.793E+01 0.346E+02 0.870E+02 0.216E+01 0.301E+00 -.514E+01 -.955E-04 0.816E-03 -.218E-02
-.928E+02 -.191E+02 -.707E+01 0.981E+02 0.204E+02 0.689E+01 -.534E+01 -.139E+01 0.164E+00 -.149E-02 0.380E-03 -.986E-03
-.438E+02 0.391E+02 -.613E+02 0.432E+02 -.429E+02 0.655E+02 0.500E+00 0.379E+01 -.413E+01 -.251E-03 0.183E-02 -.280E-02
-.502E+02 0.750E+02 0.289E+02 0.514E+02 -.805E+02 -.296E+02 -.127E+01 0.536E+01 0.812E+00 -.202E-02 0.143E-02 -.801E-03
-.652E+02 -.235E+02 0.705E+02 0.676E+02 0.259E+02 -.744E+02 -.244E+01 -.245E+01 0.395E+01 -.185E-02 -.614E-04 0.350E-03
-.259E+02 -.422E+02 0.779E+02 0.286E+02 0.455E+02 -.810E+02 -.267E+01 -.326E+01 0.322E+01 -.155E-03 -.487E-03 0.149E-02
0.630E+02 -.269E+02 0.503E+02 -.683E+02 0.284E+02 -.507E+02 0.527E+01 -.159E+01 0.505E+00 0.239E-02 -.576E-03 0.121E-02
-.612E+01 0.575E+02 0.675E+02 0.668E+01 -.627E+02 -.697E+02 -.653E+00 0.506E+01 0.224E+01 0.145E-03 0.751E-03 0.187E-02
0.922E+02 0.562E+02 0.567E+02 -.990E+02 -.560E+02 -.605E+02 0.693E+01 0.902E-01 0.396E+01 0.410E-02 -.847E-03 0.159E-02
0.833E+02 0.528E+02 -.885E+02 -.877E+02 -.588E+02 0.937E+02 0.435E+01 0.539E+01 -.483E+01 -.215E-02 -.400E-02 0.181E-02
0.228E+02 0.680E+02 -.110E+03 -.262E+02 -.722E+02 0.115E+03 0.355E+01 0.427E+01 -.564E+01 -.221E-02 -.170E-02 0.108E-02
-.234E+02 -.233E+02 0.862E+02 0.303E+02 0.255E+02 -.914E+02 -.671E+01 -.186E+01 0.481E+01 0.343E-02 -.110E-02 0.113E-03
0.568E+02 -.390E+02 -.457E+02 -.561E+02 0.416E+02 0.520E+02 -.653E+00 -.263E+01 -.660E+01 0.159E-02 -.154E-02 -.206E-02
0.600E+02 0.448E+03 0.649E+02 -.335E+02 -.469E+03 -.510E+02 -.263E+02 0.215E+02 -.138E+02 0.245E-03 0.486E-03 -.925E-02
0.284E+03 -.178E+03 -.256E+03 -.277E+03 0.213E+03 0.247E+03 -.599E+01 -.342E+02 0.865E+01 0.172E-01 0.276E-02 -.239E-01
-.236E+03 0.109E+03 -.352E+03 0.268E+03 -.916E+02 0.344E+03 -.322E+02 -.176E+02 0.789E+01 -.148E-02 0.471E-02 -.136E-01
0.333E+03 0.210E+02 0.175E+03 -.371E+03 -.428E+02 -.184E+03 0.377E+02 0.216E+02 0.102E+02 0.127E-01 -.702E-02 -.587E-02
-----------------------------------------------------------------------------------------------
0.276E+02 0.824E+01 -.789E+01 0.000E+00 0.853E-13 0.568E-13 -.277E+02 -.823E+01 0.807E+01 0.130E-01 -.161E-01 -.163E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.34392 7.37829 8.15881 0.252961 0.048374 0.242770
8.81064 8.84123 6.41627 -0.114021 -0.038653 0.100384
8.75222 10.23543 7.03660 -0.039654 -0.132489 0.139620
9.85274 10.27541 8.12602 -0.078856 -0.009832 0.042424
10.77708 9.05284 7.86297 -0.052311 -0.052667 0.040583
10.28365 8.45853 6.53838 -0.140213 -0.061168 0.133102
8.24847 8.71060 5.01362 -0.119375 -0.087021 0.174773
8.98865 10.95858 6.23064 0.028184 -0.060387 -0.051463
7.75148 10.50914 7.39257 -0.011612 0.097512 0.066735
10.40470 11.22424 8.07659 -0.000928 0.001617 0.015391
9.41835 10.21325 9.13330 -0.029484 0.009862 0.010208
11.83916 9.33535 7.81690 -0.038400 -0.024961 -0.024094
10.67416 8.30953 8.66655 -0.029155 0.020483 0.043474
10.52249 7.39761 6.38042 -0.104206 -0.065315 0.102901
10.77961 8.99220 5.69672 -0.113412 -0.021168 -0.008310
8.81897 9.40054 4.35682 -0.006349 -0.026659 0.137477
7.19791 9.01881 4.93090 -0.088185 -0.054457 0.024207
8.37714 7.70814 4.58331 -0.100041 -0.071387 0.098590
5.88551 5.53443 7.14988 0.128508 0.264452 0.128305
5.18753 7.50975 9.73498 -0.052579 -0.620854 0.310737
8.04646 6.51660 10.43995 0.062115 0.136965 -0.244151
5.49893 7.81068 6.22765 0.286378 0.339320 -0.463969
4.85723 7.96529 7.66463 0.009098 -0.069598 -0.243850
6.73661 5.52174 7.63787 0.169214 -0.001048 0.003303
5.66630 8.14593 9.19457 0.687249 0.715942 -0.953225
8.51167 7.04677 9.75956 0.110219 -0.097659 -0.097269
4.71786 7.58494 6.74147 -0.615146 -0.139204 0.271346
-----------------------------------------------------------------------------------
total drift: -0.009848 -0.007028 0.015562
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -143.7359927533 eV
energy without entropy= -143.7566990447 energy(sigma->0) = -143.74289485
d Force = 0.5645579E-01[ 0.518E-01, 0.611E-01] d Energy = 0.5650964E-01-0.539E-04
d Force =-0.1067674E+02[-0.107E+02,-0.107E+02] d Ewald =-0.1067694E+02 0.198E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.193E+00 g(Stress)= 0.000E+00
retain information from N= 11 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 42.7067
eigenvalue spectrum of G is336.1271 97.4710 14.4022 9.6600 7.6603 2.4863 0.5380 0.5380 0.5023 0.1392
0.2490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 1) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.4412644E-01 (-0.8253001E+00)
number of electron 77.9999894 magnetization
augmentation part 10.9005048 magnetization
free energy = -0.143780119223E+03 energy without entropy= -0.143801497046E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 2) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) :-0.1699577E-01 (-0.2029886E-01)
number of electron 77.9999894 magnetization
augmentation part 10.9023053 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8977
0.8977
free energy = -0.143797114993E+03 energy without entropy= -0.143816253410E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 3) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) : 0.5034952E-03 (-0.7454556E-03)
number of electron 77.9999894 magnetization
augmentation part 10.8996003 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2633
1.2299 1.2968
free energy = -0.143796611498E+03 energy without entropy= -0.143814569249E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 4) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.1379734E-03 (-0.2024811E-03)
number of electron 77.9999894 magnetization
augmentation part 10.8982413 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4006
2.1122 1.0447 1.0447
free energy = -0.143796749471E+03 energy without entropy= -0.143813116643E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 5) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.8307794E-04 (-0.8319828E-04)
number of electron 77.9999894 magnetization
augmentation part 10.8987365 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3602
2.1973 1.1977 1.1977 0.8482
free energy = -0.143796832549E+03 energy without entropy= -0.143811963246E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 6) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) : 0.5209834E-04 (-0.1872580E-04)
number of electron 77.9999894 magnetization
augmentation part 10.8986228 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4252
2.3377 1.6851 1.1049 0.9990 0.9990
free energy = -0.143796780450E+03 energy without entropy= -0.143811393620E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 7) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) : 0.4475798E-04 (-0.4297412E-05)
number of electron 77.9999894 magnetization
augmentation part 10.8985981 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5577
3.1920 2.1960 1.1120 1.1120 0.8670 0.8670
free energy = -0.143796735693E+03 energy without entropy= -0.143810978498E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 8) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) : 0.2018262E-04 (-0.5845732E-05)
number of electron 77.9999894 magnetization
augmentation part 10.8985213 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5352
3.4850 2.2613 1.1526 1.1526 0.8362 0.9293 0.9293
free energy = -0.143796715510E+03 energy without entropy= -0.143810540653E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 9) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.3116329E-04 (-0.4526539E-05)
number of electron 77.9999894 magnetization
augmentation part 10.8985044 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5199
3.5770 2.4046 1.2097 1.2097 0.8960 0.8960 0.9830 0.9830
free energy = -0.143796746673E+03 energy without entropy= -0.143810442623E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 10) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.2382544E-04 (-0.4098752E-06)
number of electron 77.9999894 magnetization
augmentation part 10.8984943 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6269
3.9939 2.6418 1.7635 1.1469 1.1469 0.9487 0.9487 1.0260 1.0260
free energy = -0.143796770499E+03 energy without entropy= -0.143810482320E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 11) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.5778761E-04 (-0.1093158E-05)
number of electron 77.9999894 magnetization
augmentation part 10.8984438 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5860
4.1526 2.8144 2.0604 0.9300 0.9300 1.1781 1.1781 0.8766 0.8766 0.8637
free energy = -0.143796828286E+03 energy without entropy= -0.143810522930E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 12) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.2097115E-04 (-0.2291157E-06)
number of electron 77.9999894 magnetization
augmentation part 10.8984531 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6413
4.9055 2.7028 2.0625 1.0850 1.0850 1.2271 1.2271 0.8893 0.8893 0.9906
0.9906
free energy = -0.143796849257E+03 energy without entropy= -0.143810510116E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 13) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.2902895E-04 (-0.4715039E-06)
number of electron 77.9999894 magnetization
augmentation part 10.8984574 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6143
4.9246 2.7532 1.9830 1.3858 1.3858 1.0677 1.0677 1.0724 1.0724 0.8887
0.8887 0.8811
free energy = -0.143796878286E+03 energy without entropy= -0.143810485046E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 14) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.1862573E-04 (-0.1432551E-06)
number of electron 77.9999894 magnetization
augmentation part 10.8984762 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7188
5.7238 3.1146 2.5386 1.7318 1.0972 1.0972 1.0556 1.0556 1.1739 1.1739
0.9054 0.9054 0.7709
free energy = -0.143796896912E+03 energy without entropy= -0.143810532796E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 15) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.1310104E-04 (-0.1606366E-06)
number of electron 77.9999894 magnetization
augmentation part 10.8984752 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7358
6.2517 3.2252 2.5995 1.8267 1.1282 1.1282 1.0924 1.0924 1.1679 1.1679
0.9127 0.9127 0.8980 0.8980
free energy = -0.143796910013E+03 energy without entropy= -0.143810560180E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 16) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.6411036E-05 (-0.2660561E-07)
number of electron 77.9999894 magnetization
augmentation part 10.8984752 magnetization
free energy = -0.143796916424E+03 energy without entropy= -0.143810564495E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-111.2261 2 -59.9586 3 -58.7800 4 -58.3959 5 -58.3243
6 -58.7988 7 -58.8958 8 -41.9246 9 -41.9431 10 -41.5266
11 -41.4378 12 -41.4941 13 -41.2772 14 -41.9309 15 -42.0077
16 -42.1716 17 -42.1840 18 -42.0870 19 -43.4568 20 -44.1216
21 -43.7502 22 -44.3411 23 -43.0927 24 -79.3878 25 -79.6062
26 -79.4837 27 -79.9311
E-fermi : -5.8041 XC(G=0): -0.9793 alpha+bet : -0.5049
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.0587 2.00000
2 -25.9670 2.00000
3 -25.6368 2.00000
4 -25.6059 2.00000
5 -25.5658 2.00000
6 -24.6152 2.00000
7 -23.5494 2.00000
8 -22.9425 2.00000
9 -22.7295 2.00000
10 -21.1718 2.00000
11 -18.7089 2.00000
12 -17.7438 2.00000
13 -16.3763 2.00000
14 -13.9896 2.00000
15 -13.4121 2.00000
16 -12.5430 2.00000
17 -12.4884 2.00000
18 -11.7796 2.00000
19 -11.6064 2.00000
20 -10.9159 2.00000
21 -10.5985 2.00000
22 -10.5242 2.00000
23 -10.3855 2.00000
24 -10.0581 2.00000
25 -9.0893 2.00000
26 -8.9102 2.00000
27 -8.7764 2.00000
28 -8.5572 2.00000
29 -8.4772 2.00000
30 -8.2118 2.00000
31 -8.0524 2.00000
32 -7.5800 2.00000
33 -7.4297 2.00000
34 -7.0950 2.00000
35 -6.7783 2.00000
36 -6.4822 2.00002
37 -6.4119 2.00015
38 -6.2596 2.00591
39 -5.9698 1.99392
40 -3.1715 -0.00000
41 -0.6684 -0.00000
42 -0.5370 -0.00000
43 -0.3866 0.00000
44 -0.1564 0.00000
45 0.2835 0.00000
46 0.4128 0.00000
47 0.4875 0.00000
48 0.5943 0.00000
49 0.6632 0.00000
50 0.6866 0.00000
51 0.8645 0.00000
52 0.8873 0.00000
53 1.0731 0.00000
54 1.1024 0.00000
55 1.1817 0.00000
56 1.2335 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-25.274 -0.002 -0.036 -0.001 -0.009 7.691 0.001 0.017
-0.002 -25.236 -0.003 0.028 -0.001 0.001 7.673 0.001
-0.036 -0.003 -25.232 0.005 0.005 0.017 0.001 7.670
-0.001 0.028 0.005 -25.233 -0.003 0.000 -0.014 -0.002
-0.009 -0.001 0.005 -0.003 -25.277 0.004 0.000 -0.002
7.691 0.001 0.017 0.000 0.004 2.357 0.000 -0.007
0.001 7.673 0.001 -0.014 0.000 0.000 2.364 -0.001
0.017 0.001 7.670 -0.002 -0.002 -0.007 -0.001 2.366
0.000 -0.014 -0.002 7.671 0.002 -0.001 0.006 0.001
0.004 0.000 -0.002 0.002 7.692 -0.001 0.000 0.001
0.002 -0.001 0.001 0.000 -0.000 -0.005 -0.001 -0.004
-0.006 0.002 -0.004 -0.000 0.000 0.010 0.002 0.006
-0.004 0.001 -0.002 -0.000 -0.003 0.000 0.003 0.000
-0.000 0.003 0.001 -0.003 0.000 0.003 -0.004 0.002
0.003 -0.000 0.002 0.001 -0.003 -0.003 0.003 -0.001
-0.006 0.000 -0.002 -0.001 -0.004 0.001 0.006 0.000
-0.001 0.005 0.002 -0.004 0.001 0.005 -0.006 0.003
0.005 -0.001 0.004 0.002 -0.005 -0.006 0.005 -0.003
total augmentation occupancy for first ion, spin component: 1
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0.001 2.000 -0.001 -0.000 -0.000 0.003 0.005 -0.003 -0.002 -0.002 -0.003 0.001 -0.076 -0.010 -0.072 0.045
-0.000 -0.001 2.000 0.001 0.000 -0.003 -0.003 0.006 0.005 0.003 0.003 0.003 0.032 0.020 0.048 -0.021
-0.000 -0.000 0.001 2.000 0.000 0.000 -0.003 0.005 0.011 -0.000 0.003 0.002 -0.073 0.092 0.057 0.045
-0.000 -0.000 0.000 0.000 2.000 -0.005 -0.002 0.003 -0.000 0.007 -0.001 -0.000 0.073 0.067 0.034 -0.048
0.006 0.003 -0.003 0.000 -0.005 0.069 0.008 -0.010 0.012 -0.037 0.025 -0.003 -0.178 -0.198 0.002 0.063
0.003 0.005 -0.003 -0.003 -0.002 0.008 0.069 -0.011 -0.009 -0.021 -0.012 0.007 -0.100 -0.069 -0.206 0.028
-0.003 -0.003 0.006 0.005 0.003 -0.010 -0.011 0.056 0.028 0.016 0.017 -0.002 0.121 0.188 0.209 -0.038
0.000 -0.002 0.005 0.011 -0.000 0.012 -0.009 0.028 0.105 0.002 0.011 0.008 -0.227 0.172 0.320 0.062
-0.005 -0.002 0.003 -0.000 0.007 -0.037 -0.021 0.016 0.002 0.070 0.000 -0.000 0.272 0.202 0.007 -0.092
0.003 -0.003 0.003 0.003 -0.001 0.025 -0.012 0.017 0.011 0.000 1.711 0.063 -0.130 0.065 0.026 0.104
0.003 0.001 0.003 0.002 -0.000 -0.003 0.007 -0.002 0.008 -0.000 0.063 0.011 -0.064 0.076 -0.026 0.022
-0.025 -0.076 0.032 -0.073 0.073 -0.178 -0.100 0.121 -0.227 0.272 -0.130 -0.064 3.002 0.188 0.106 -0.941
-0.070 -0.010 0.020 0.092 0.067 -0.198 -0.069 0.188 0.172 0.202 0.065 0.076 0.188 3.143 0.360 -0.115
0.007 -0.072 0.048 0.057 0.034 0.002 -0.206 0.209 0.320 0.007 0.026 -0.026 0.106 0.360 2.960 -0.001
0.015 0.045 -0.021 0.045 -0.048 0.063 0.028 -0.038 0.062 -0.092 0.104 0.022 -0.941 -0.115 -0.001 0.321
0.045 0.006 -0.013 -0.057 -0.042 0.062 0.024 -0.059 -0.053 -0.067 -0.088 -0.026 -0.113 -0.946 -0.169 0.049
-0.005 0.045 -0.030 -0.038 -0.020 -0.005 0.061 -0.066 -0.108 -0.007 0.012 0.007 -0.003 -0.167 -0.940 -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 7.73819 7.73819 7.73819
Ewald 2679.58831 1005.43248 1493.91382 739.44763 -204.96319 213.26082
Hartree 3924.95488 2491.28412 2789.12081 641.97780 -199.31744 149.93073
E(xc) -329.55739 -330.25070 -329.37732 0.26268 -0.04271 0.18234
Local -7531.19945 -4449.71977 -5210.19220 -1360.44753 387.57055 -378.39474
n-local -103.78388 -103.75007 -101.07072 1.30127 0.32877 1.47988
augment 207.70600 209.16677 207.13918 -1.59104 1.30725 0.66303
Kinetic 1137.75695 1164.63994 1135.67577 -22.53604 15.75906 15.92237
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.7963938 -5.4590332 -7.0524682 -1.5852347 0.6422878 3.0444304
in kB -3.2263787 -2.5915079 -3.3479421 -0.7525414 0.3049064 1.4452496
external PRESSURE = -3.0552762 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
-----------------------------------------------------------------------------------------------
-.173E+02 0.527E+02 0.578E+01 0.202E+02 -.519E+02 -.903E+01 -.264E+01 -.825E+00 0.322E+01 0.420E-03 0.154E-03 -.655E-03
0.928E+01 0.235E+01 0.100E+03 -.869E+01 -.187E+01 -.100E+03 -.740E+00 -.599E+00 0.191E+00 0.108E-03 0.114E-03 -.253E-03
0.476E+02 -.229E+03 0.347E+02 -.477E+02 0.229E+03 -.336E+02 -.596E-01 -.558E+00 -.104E+01 0.533E-04 0.133E-03 -.139E-03
-.911E+02 -.193E+03 -.120E+03 0.916E+02 0.193E+03 0.121E+03 -.516E+00 -.270E-01 -.705E+00 0.745E-04 0.895E-04 -.116E-03
-.228E+03 -.783E+01 -.817E+02 0.228E+03 0.770E+01 0.828E+02 -.496E+00 0.713E-01 -.104E+01 0.962E-04 0.784E-04 -.146E-03
-.194E+03 0.806E+02 0.119E+03 0.195E+03 -.814E+02 -.118E+03 -.770E+00 0.747E+00 -.112E+01 0.107E-03 0.792E-04 -.156E-03
0.371E+02 -.905E+01 0.233E+03 -.374E+02 0.858E+01 -.234E+03 0.217E+00 0.422E+00 0.423E+00 0.413E-04 0.375E-04 -.238E-03
-.103E+02 -.825E+02 0.548E+02 0.114E+02 0.859E+02 -.586E+02 -.109E+01 -.352E+01 0.380E+01 0.464E-05 -.305E-04 -.775E-05
0.623E+02 -.646E+02 -.148E+02 -.674E+02 0.662E+02 0.166E+02 0.507E+01 -.148E+01 -.179E+01 0.123E-04 0.134E-04 -.199E-04
-.467E+02 -.839E+02 -.124E+02 0.495E+02 0.887E+02 0.122E+02 -.278E+01 -.477E+01 0.189E+00 -.536E-05 -.192E-04 -.177E-04
0.567E+01 -.351E+02 -.819E+02 -.786E+01 0.348E+02 0.871E+02 0.216E+01 0.291E+00 -.514E+01 0.144E-05 0.208E-04 0.929E-05
-.929E+02 -.191E+02 -.686E+01 0.982E+02 0.204E+02 0.666E+01 -.534E+01 -.139E+01 0.180E+00 -.170E-04 0.317E-05 -.101E-04
-.441E+02 0.389E+02 -.614E+02 0.436E+02 -.426E+02 0.656E+02 0.489E+00 0.378E+01 -.414E+01 0.243E-04 0.167E-04 -.958E-05
-.504E+02 0.751E+02 0.291E+02 0.516E+02 -.805E+02 -.298E+02 -.127E+01 0.535E+01 0.816E+00 -.113E-04 0.509E-04 -.174E-04
-.652E+02 -.234E+02 0.706E+02 0.674E+02 0.258E+02 -.744E+02 -.241E+01 -.243E+01 0.393E+01 -.418E-04 -.235E-05 0.215E-04
-.260E+02 -.422E+02 0.780E+02 0.286E+02 0.454E+02 -.810E+02 -.266E+01 -.324E+01 0.319E+01 -.197E-04 -.233E-04 0.508E-05
0.629E+02 -.269E+02 0.506E+02 -.682E+02 0.284E+02 -.511E+02 0.525E+01 -.160E+01 0.537E+00 0.498E-04 -.380E-06 -.304E-04
-.610E+01 0.575E+02 0.677E+02 0.666E+01 -.626E+02 -.699E+02 -.653E+00 0.505E+01 0.225E+01 0.249E-05 0.489E-04 -.156E-04
0.927E+02 0.562E+02 0.559E+02 -.995E+02 -.560E+02 -.597E+02 0.697E+01 0.980E-01 0.391E+01 0.588E-04 -.205E-06 0.345E-04
0.828E+02 0.531E+02 -.889E+02 -.871E+02 -.591E+02 0.941E+02 0.426E+01 0.541E+01 -.484E+01 -.305E-04 0.204E-04 0.527E-04
0.235E+02 0.673E+02 -.110E+03 -.270E+02 -.714E+02 0.116E+03 0.361E+01 0.420E+01 -.566E+01 -.367E-04 -.292E-04 0.873E-04
-.228E+02 -.246E+02 0.852E+02 0.294E+02 0.268E+02 -.902E+02 -.656E+01 -.196E+01 0.469E+01 0.525E-04 0.194E-04 -.185E-04
0.560E+02 -.377E+02 -.461E+02 -.553E+02 0.402E+02 0.525E+02 -.742E+00 -.257E+01 -.664E+01 0.904E-05 0.141E-04 0.129E-04
0.610E+02 0.448E+03 0.652E+02 -.344E+02 -.469E+03 -.517E+02 -.264E+02 0.216E+02 -.135E+02 -.191E-03 -.252E-03 -.223E-03
0.287E+03 -.180E+03 -.255E+03 -.281E+03 0.215E+03 0.245E+03 -.531E+01 -.343E+02 0.901E+01 -.442E-03 -.710E-04 0.567E-03
-.237E+03 0.112E+03 -.353E+03 0.269E+03 -.955E+02 0.345E+03 -.325E+02 -.170E+02 0.801E+01 -.131E-03 0.189E-03 -.255E-04
0.331E+03 0.225E+02 0.174E+03 -.369E+03 -.444E+02 -.184E+03 0.377E+02 0.218E+02 0.106E+02 0.318E-03 0.106E-04 0.658E-04
-----------------------------------------------------------------------------------------------
0.273E+02 0.741E+01 -.936E+01 0.171E-12 -.426E-13 0.284E-12 -.273E+02 -.742E+01 0.937E+01 0.506E-03 0.665E-03 -.124E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.35946 7.38375 8.16147 0.236377 0.024142 -0.028416
8.80434 8.83852 6.42286 -0.146134 -0.117944 0.175810
8.75032 10.23284 7.03969 -0.073019 0.011644 0.064956
9.85065 10.27463 8.12778 -0.039963 0.009059 0.042217
10.77437 9.05149 7.86474 -0.050173 -0.053525 0.050212
10.27702 8.45547 6.54296 -0.067069 -0.021276 0.038611
8.24399 8.70726 5.02020 -0.104073 -0.046750 0.090733
8.98894 10.95558 6.23008 0.016926 -0.113494 0.008485
7.74991 10.51412 7.39469 0.022039 0.074600 0.057339
10.40444 11.22360 8.07786 -0.024267 -0.024811 0.014750
9.41702 10.21387 9.13503 -0.032851 0.007924 0.026222
11.83659 9.33352 7.81565 -0.043841 -0.026741 -0.023175
10.67324 8.30964 8.66991 -0.025023 0.020120 0.046105
10.51637 7.39447 6.38470 -0.108037 -0.057896 0.107279
10.77237 8.98993 5.69808 -0.138226 -0.058174 0.048657
8.81772 9.39791 4.36338 -0.039374 -0.063717 0.171433
7.19358 9.01664 4.93186 -0.072396 -0.059327 0.038628
8.37296 7.70503 4.58829 -0.100859 -0.062350 0.113474
5.89121 5.54098 7.16000 0.130910 0.272490 0.113980
5.20877 7.51004 9.72062 -0.044059 -0.577065 0.310181
8.04979 6.51837 10.43989 0.078239 0.117722 -0.232025
5.48827 7.82786 6.21681 0.062647 0.249496 -0.323453
4.85526 7.95610 7.65605 -0.019712 -0.056837 -0.250273
6.74617 5.52897 7.64056 0.177229 0.025859 0.030839
5.67874 8.15087 9.17639 0.624982 0.688191 -0.856503
8.52215 7.03893 9.75708 0.131374 -0.093156 0.013948
4.70582 7.58544 6.73133 -0.351648 -0.068184 0.149986
-----------------------------------------------------------------------------------
total drift: -0.011741 -0.007866 0.004909
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -143.7969164241 eV
energy without entropy= -143.8105644951 energy(sigma->0) = -143.80146578
d Force = 0.6089363E-01[ 0.575E-01, 0.643E-01] d Energy = 0.6092367E-01-0.300E-04
d Force =-0.1236304E+02[-0.124E+02,-0.124E+02] d Ewald =-0.1236323E+02 0.194E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.144E+00 g(Stress)= 0.000E+00
retain information from N= 12 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 50.3212
eigenvalue spectrum of G is398.9884144.0259 25.8792 15.1515 15.1515 2.0114 0.2815 0.6293 0.6293 0.1450
0.4809 0.4809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 1) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.1892423E-01 (-0.5538484E+01)
number of electron 77.9999897 magnetization
augmentation part 10.8977026 magnetization
free energy = -0.143815834239E+03 energy without entropy= -0.143834190910E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 2) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.1316975E+00 (-0.1526689E+00)
number of electron 77.9999897 magnetization
augmentation part 10.9132185 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8361
0.8361
free energy = -0.143947531728E+03 energy without entropy= -0.143962577976E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 3) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) : 0.4495108E-02 (-0.5745762E-02)
number of electron 77.9999897 magnetization
augmentation part 10.9048826 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1807
1.1807 1.1807
free energy = -0.143943036620E+03 energy without entropy= -0.143958239246E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 4) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) : 0.3154309E-04 (-0.1378524E-02)
number of electron 77.9999897 magnetization
augmentation part 10.8982652 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3853
2.1302 1.0129 1.0129
free energy = -0.143943005077E+03 energy without entropy= -0.143958702061E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 5) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.1378154E-02 (-0.3764252E-03)
number of electron 77.9999897 magnetization
augmentation part 10.8989929 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2986
2.2212 1.0843 1.0843 0.8044
free energy = -0.143944383231E+03 energy without entropy= -0.143959859628E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 6) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.9638342E-04 (-0.3646732E-04)
number of electron 77.9999897 magnetization
augmentation part 10.8994379 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3790
2.3692 0.9941 0.9941 1.2689 1.2689
free energy = -0.143944479614E+03 energy without entropy= -0.143959624168E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 7) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.7036099E-04 (-0.1609722E-04)
number of electron 77.9999897 magnetization
augmentation part 10.8994903 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2915
2.4168 1.2985 1.2985 1.0275 1.0275 0.6801
free energy = -0.143944549975E+03 energy without entropy= -0.143959482256E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 8) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) :-0.3674791E-04 (-0.1972981E-05)
number of electron 77.9999897 magnetization
augmentation part 10.8994183 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3857
2.4445 2.1074 1.1497 1.1497 0.9283 0.9601 0.9601
free energy = -0.143944586723E+03 energy without entropy= -0.143959482252E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 9) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.7714880E-04 (-0.3174401E-05)
number of electron 77.9999897 magnetization
augmentation part 10.8994065 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3625
2.6071 2.1266 1.2415 1.2415 0.8857 0.8857 0.9558 0.9558
free energy = -0.143944663872E+03 energy without entropy= -0.143959495922E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 10) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.4478356E-04 (-0.6754582E-06)
number of electron 77.9999897 magnetization
augmentation part 10.8993083 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4408
2.9062 2.4006 1.4117 1.4117 1.0273 1.0273 0.8641 0.9590 0.9590
free energy = -0.143944708656E+03 energy without entropy= -0.143959477145E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 11) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.7580957E-04 (-0.1345958E-05)
number of electron 77.9999897 magnetization
augmentation part 10.8992631 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5261
3.8961 2.5344 1.6338 0.9971 0.9971 1.2717 1.2717 0.8877 0.8877 0.8840
free energy = -0.143944784465E+03 energy without entropy= -0.143959425607E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 12) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.4232909E-04 (-0.6447754E-06)
number of electron 77.9999897 magnetization
augmentation part 10.8992477 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5656
4.7792 2.5735 1.7776 1.0838 1.0838 1.1014 1.1014 1.0497 0.9612 0.9612
0.7483
free energy = -0.143944826794E+03 energy without entropy= -0.143959409707E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 13) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.1475356E-04 (-0.1636385E-06)
number of electron 77.9999897 magnetization
augmentation part 10.8992723 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5765
4.9445 2.5676 1.7485 1.3896 1.3896 1.0234 1.0234 1.0305 1.0305 0.9968
0.8868 0.8868
free energy = -0.143944841548E+03 energy without entropy= -0.143959439723E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 14) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.1771986E-04 (-0.1571140E-06)
number of electron 77.9999897 magnetization
augmentation part 10.8992672 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6215
5.6836 2.6201 2.1229 1.4335 1.4335 1.0995 1.0995 0.9854 0.9854 0.9419
0.9419 0.8016 0.9308
free energy = -0.143944859268E+03 energy without entropy= -0.143959471625E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 15) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.1380959E-04 (-0.7052884E-07)
number of electron 77.9999897 magnetization
augmentation part 10.8992731 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7239
6.8520 2.7945 2.4464 1.6241 1.2307 1.2307 0.9917 0.9917 1.2264 1.2264
0.9171 0.9171 0.8695 0.8167
free energy = -0.143944873077E+03 energy without entropy= -0.143959468056E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 16) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.8525810E-05 (-0.9031583E-07)
number of electron 77.9999897 magnetization
augmentation part 10.8992731 magnetization
free energy = -0.143944881603E+03 energy without entropy= -0.143959465353E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-111.2762 2 -59.9047 3 -58.7584 4 -58.3897 5 -58.3148
6 -58.7700 7 -58.8738 8 -41.9237 9 -41.9387 10 -41.5289
11 -41.4394 12 -41.4805 13 -41.2912 14 -41.8962 15 -41.9834
16 -42.1384 17 -42.1562 18 -42.0456 19 -43.5093 20 -44.0362
21 -43.8187 22 -44.2262 23 -43.1243 24 -79.4230 25 -79.6909
26 -79.5304 27 -79.8930
E-fermi : -5.8845 XC(G=0): -0.9729 alpha+bet : -0.5049
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.1156 2.00000
2 -26.0332 2.00000
3 -25.6858 2.00000
4 -25.6550 2.00000
5 -25.6198 2.00000
6 -24.5835 2.00000
7 -23.5927 2.00000
8 -22.9708 2.00000
9 -22.7748 2.00000
10 -21.1451 2.00000
11 -18.6744 2.00000
12 -17.7185 2.00000
13 -16.3506 2.00000
14 -13.9723 2.00000
15 -13.4380 2.00000
16 -12.5464 2.00000
17 -12.4131 2.00000
18 -11.7659 2.00000
19 -11.5758 2.00000
20 -10.9561 2.00000
21 -10.6250 2.00000
22 -10.5047 2.00000
23 -10.3875 2.00000
24 -10.0458 2.00000
25 -9.1058 2.00000
26 -8.9179 2.00000
27 -8.8311 2.00000
28 -8.5015 2.00000
29 -8.4457 2.00000
30 -8.1990 2.00000
31 -8.0140 2.00000
32 -7.6085 2.00000
33 -7.4449 2.00000
34 -7.1428 2.00000
35 -6.8408 2.00000
36 -6.4941 2.00014
37 -6.4551 2.00041
38 -6.3200 2.00865
39 -6.0488 1.99080
40 -3.0497 -0.00000
41 -0.6881 -0.00000
42 -0.5344 0.00000
43 -0.4034 0.00000
44 -0.1622 0.00000
45 0.2933 0.00000
46 0.4178 0.00000
47 0.4932 0.00000
48 0.5961 0.00000
49 0.6631 0.00000
50 0.6823 0.00000
51 0.8577 0.00000
52 0.8949 0.00000
53 1.0848 0.00000
54 1.1029 0.00000
55 1.1962 0.00000
56 1.2293 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-25.312 -0.003 -0.036 -0.004 -0.009 7.712 0.002 0.017
-0.003 -25.276 -0.005 0.028 0.003 0.002 7.695 0.002
-0.036 -0.005 -25.273 0.004 0.005 0.017 0.002 7.693
-0.004 0.028 0.004 -25.275 -0.004 0.002 -0.014 -0.002
-0.009 0.003 0.005 -0.004 -25.315 0.004 -0.001 -0.002
7.712 0.002 0.017 0.002 0.004 2.348 -0.000 -0.007
0.002 7.695 0.002 -0.014 -0.001 -0.000 2.355 -0.001
0.017 0.002 7.693 -0.002 -0.002 -0.007 -0.001 2.356
0.002 -0.014 -0.002 7.694 0.002 -0.001 0.006 0.000
0.004 -0.001 -0.002 0.002 7.713 -0.001 0.001 0.001
0.002 -0.001 0.001 0.000 -0.000 -0.005 -0.001 -0.003
-0.006 0.003 -0.004 0.000 0.000 0.009 0.000 0.006
-0.003 0.000 -0.002 -0.000 -0.003 0.000 0.003 0.000
-0.000 0.003 0.001 -0.002 0.000 0.003 -0.004 0.002
0.003 -0.000 0.002 0.001 -0.003 -0.003 0.003 -0.002
-0.005 -0.000 -0.002 -0.001 -0.004 0.000 0.006 0.000
-0.001 0.005 0.001 -0.003 0.001 0.005 -0.006 0.003
0.005 -0.001 0.003 0.002 -0.004 -0.005 0.005 -0.003
total augmentation occupancy for first ion, spin component: 1
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0.001 2.000 -0.001 -0.000 -0.000 0.003 0.005 -0.004 -0.002 -0.002 -0.003 -0.000 -0.073 -0.013 -0.076 0.043
-0.000 -0.001 2.000 0.001 0.000 -0.003 -0.004 0.006 0.005 0.003 0.003 0.002 0.033 0.023 0.055 -0.022
-0.000 -0.000 0.001 2.000 0.000 0.000 -0.002 0.005 0.011 -0.000 0.002 0.002 -0.077 0.090 0.058 0.048
-0.000 -0.000 0.000 0.000 2.000 -0.005 -0.002 0.003 -0.000 0.007 -0.001 -0.000 0.076 0.066 0.026 -0.050
0.006 0.003 -0.003 0.000 -0.005 0.073 0.008 -0.010 0.011 -0.039 0.026 -0.003 -0.184 -0.210 0.007 0.065
0.003 0.005 -0.004 -0.002 -0.002 0.008 0.071 -0.012 -0.009 -0.021 -0.015 0.006 -0.099 -0.070 -0.217 0.027
-0.003 -0.004 0.006 0.005 0.003 -0.010 -0.012 0.058 0.029 0.015 0.016 -0.003 0.119 0.187 0.221 -0.037
0.000 -0.002 0.005 0.011 -0.000 0.011 -0.009 0.029 0.104 0.001 0.008 0.008 -0.237 0.179 0.314 0.066
-0.005 -0.002 0.003 -0.000 0.007 -0.039 -0.021 0.015 0.001 0.071 0.000 -0.000 0.273 0.200 -0.001 -0.092
0.003 -0.003 0.003 0.002 -0.001 0.026 -0.015 0.016 0.008 0.000 1.707 0.066 -0.129 0.067 0.013 0.103
0.003 -0.000 0.002 0.002 -0.000 -0.003 0.006 -0.003 0.008 -0.000 0.066 0.011 -0.063 0.074 -0.027 0.022
-0.031 -0.073 0.033 -0.077 0.076 -0.184 -0.099 0.119 -0.237 0.273 -0.129 -0.063 3.071 0.138 0.112 -0.966
-0.075 -0.013 0.023 0.090 0.066 -0.210 -0.070 0.187 0.179 0.200 0.067 0.074 0.138 3.172 0.326 -0.094
0.007 -0.076 0.055 0.058 0.026 0.007 -0.217 0.221 0.314 -0.001 0.013 -0.027 0.112 0.326 3.025 -0.003
0.019 0.043 -0.022 0.048 -0.050 0.065 0.027 -0.037 0.066 -0.092 0.103 0.022 -0.966 -0.094 -0.003 0.330
0.047 0.008 -0.015 -0.055 -0.041 0.065 0.025 -0.059 -0.056 -0.066 -0.087 -0.025 -0.093 -0.956 -0.157 0.041
-0.004 0.047 -0.034 -0.039 -0.016 -0.006 0.065 -0.070 -0.106 -0.005 0.018 0.008 -0.004 -0.156 -0.961 -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 7.73819 7.73819 7.73819
Ewald 2693.61242 1032.97963 1484.09279 749.67491 -233.19958 219.91091
Hartree 3938.19402 2515.27335 2782.82898 646.53652 -217.11140 160.84757
E(xc) -329.57671 -330.25497 -329.41596 0.28413 -0.07987 0.16769
Local -7558.63037 -4501.69129 -5193.92136 -1374.96141 432.56734 -395.84347
n-local -103.64990 -103.71604 -101.20091 1.36736 0.01481 1.21639
augment 207.75075 209.27330 207.19344 -1.62934 1.38988 0.70693
Kinetic 1137.75646 1164.61914 1135.68157 -22.96405 17.49680 16.08202
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.8051382 -5.7786845 -7.0032775 -1.6918781 1.0779849 3.0880461
in kB -3.2305298 -2.7432525 -3.3245904 -0.8031670 0.5117402 1.4659548
external PRESSURE = -3.0994576 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
-----------------------------------------------------------------------------------------------
-.163E+02 0.568E+02 0.144E+01 0.188E+02 -.562E+02 -.445E+01 -.227E+01 -.595E+00 0.288E+01 -.247E-03 -.996E-03 -.121E-02
0.907E+01 -.487E+00 0.102E+03 -.846E+01 0.100E+01 -.102E+03 -.790E+00 -.623E+00 0.201E+00 0.168E-03 0.331E-04 -.343E-03
0.469E+02 -.231E+03 0.360E+02 -.469E+02 0.232E+03 -.349E+02 -.318E-01 -.600E+00 -.885E+00 0.709E-04 0.219E-03 -.244E-03
-.922E+02 -.195E+03 -.120E+03 0.926E+02 0.195E+03 0.121E+03 -.541E+00 -.384E-01 -.653E+00 0.164E-03 0.171E-03 -.495E-04
-.230E+03 -.900E+01 -.812E+02 0.230E+03 0.888E+01 0.822E+02 -.488E+00 0.103E+00 -.103E+01 0.141E-03 0.690E-04 -.161E-03
-.196E+03 0.796E+02 0.121E+03 0.197E+03 -.804E+02 -.120E+03 -.758E+00 0.653E+00 -.955E+00 0.769E-04 0.122E-03 -.215E-03
0.373E+02 -.980E+01 0.235E+03 -.376E+02 0.935E+01 -.235E+03 0.126E+00 0.347E+00 0.380E+00 0.104E-03 0.891E-04 -.208E-03
-.109E+02 -.825E+02 0.555E+02 0.120E+02 0.859E+02 -.594E+02 -.114E+01 -.352E+01 0.387E+01 0.233E-04 0.393E-04 -.665E-04
0.623E+02 -.657E+02 -.148E+02 -.674E+02 0.673E+02 0.167E+02 0.506E+01 -.155E+01 -.181E+01 -.446E-04 0.706E-04 -.989E-05
-.470E+02 -.841E+02 -.122E+02 0.498E+02 0.889E+02 0.120E+02 -.280E+01 -.477E+01 0.201E+00 0.204E-05 0.269E-04 -.218E-04
0.556E+01 -.357E+02 -.822E+02 -.775E+01 0.354E+02 0.873E+02 0.215E+01 0.273E+00 -.514E+01 0.756E-05 0.535E-04 0.251E-04
-.933E+02 -.191E+02 -.627E+01 0.985E+02 0.205E+02 0.603E+01 -.533E+01 -.138E+01 0.230E+00 -.335E-04 0.748E-05 -.136E-04
-.450E+02 0.383E+02 -.618E+02 0.445E+02 -.421E+02 0.660E+02 0.460E+00 0.378E+01 -.417E+01 0.545E-04 0.303E-04 -.267E-04
-.509E+02 0.752E+02 0.293E+02 0.521E+02 -.805E+02 -.300E+02 -.126E+01 0.534E+01 0.788E+00 -.124E-04 0.474E-04 -.250E-04
-.653E+02 -.235E+02 0.712E+02 0.676E+02 0.259E+02 -.752E+02 -.241E+01 -.245E+01 0.398E+01 -.454E-04 0.123E-04 0.337E-05
-.263E+02 -.422E+02 0.782E+02 0.290E+02 0.454E+02 -.812E+02 -.271E+01 -.324E+01 0.318E+01 0.950E-05 0.805E-05 -.135E-04
0.628E+02 -.270E+02 0.513E+02 -.681E+02 0.285E+02 -.518E+02 0.522E+01 -.159E+01 0.596E+00 0.326E-04 0.750E-05 -.333E-04
-.604E+01 0.575E+02 0.682E+02 0.658E+01 -.626E+02 -.703E+02 -.649E+00 0.503E+01 0.224E+01 0.779E-05 0.297E-04 -.286E-04
0.942E+02 0.561E+02 0.539E+02 -.101E+03 -.559E+02 -.576E+02 0.711E+01 0.886E-01 0.380E+01 0.245E-03 -.415E-04 0.112E-03
0.805E+02 0.531E+02 -.893E+02 -.841E+02 -.585E+02 0.939E+02 0.385E+01 0.527E+01 -.469E+01 -.595E-04 0.176E-04 0.328E-04
0.258E+02 0.658E+02 -.111E+03 -.295E+02 -.698E+02 0.116E+03 0.380E+01 0.407E+01 -.572E+01 -.167E-03 -.211E-03 0.264E-03
-.217E+02 -.278E+02 0.837E+02 0.279E+02 0.302E+02 -.885E+02 -.635E+01 -.225E+01 0.459E+01 0.103E-03 0.269E-04 -.877E-04
0.543E+02 -.345E+02 -.477E+02 -.534E+02 0.370E+02 0.545E+02 -.939E+00 -.247E+01 -.685E+01 -.877E-05 0.432E-04 0.958E-04
0.646E+02 0.449E+03 0.646E+02 -.377E+02 -.471E+03 -.516E+02 -.266E+02 0.219E+02 -.130E+02 -.205E-05 -.440E-03 -.121E-03
0.293E+03 -.183E+03 -.251E+03 -.289E+03 0.218E+03 0.242E+03 -.346E+01 -.345E+02 0.948E+01 -.718E-03 -.724E-04 0.373E-03
-.236E+03 0.119E+03 -.355E+03 0.270E+03 -.104E+03 0.347E+03 -.334E+02 -.157E+02 0.796E+01 -.170E-04 -.338E-03 0.152E-03
0.327E+03 0.264E+02 0.171E+03 -.365E+03 -.489E+02 -.182E+03 0.377E+02 0.224E+02 0.112E+02 -.261E-04 -.228E-04 -.166E-03
-----------------------------------------------------------------------------------------------
0.265E+02 0.598E+01 -.107E+02 0.000E+00 -.213E-13 0.171E-12 -.265E+02 -.600E+01 0.107E+02 -.171E-03 -.998E-03 -.198E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.40307 7.39608 8.15495 0.212888 0.038838 -0.134692
8.78579 8.82686 6.44557 -0.183440 -0.103666 0.092217
8.74284 10.23277 7.04431 0.022934 -0.083909 0.185854
9.84709 10.27350 8.13278 -0.099391 -0.006043 0.016488
10.76702 9.04770 7.87061 -0.030452 -0.016918 -0.031824
10.26250 8.44953 6.55023 -0.044170 -0.085850 0.159284
8.23244 8.70026 5.03455 -0.127713 -0.104936 0.103472
8.98952 10.94403 6.23157 0.022962 -0.074572 -0.056443
7.74805 10.52628 7.40048 -0.032015 0.083607 0.074513
10.40232 11.22043 8.08107 -0.011398 0.001551 0.015811
9.41313 10.21538 9.14023 -0.027840 0.011040 0.028945
11.82947 9.32863 7.81233 -0.052238 -0.029117 -0.009102
10.67076 8.31029 8.67870 -0.028189 -0.010325 0.070069
10.49991 7.38612 6.39698 -0.100294 -0.018334 0.102392
10.75179 8.98200 5.70448 -0.111315 -0.033827 0.005877
8.81293 9.38932 4.38310 -0.042125 -0.061426 0.173559
7.18206 9.01035 4.93538 -0.047377 -0.060065 0.058329
8.36119 7.69635 4.60248 -0.103813 -0.021047 0.129467
5.90824 5.56138 7.18606 0.034712 0.275671 0.023021
5.26226 7.50757 9.68803 0.236565 -0.116534 -0.020349
8.05878 6.52250 10.43739 0.042640 0.062039 -0.180236
5.45589 7.86916 6.19048 -0.138309 0.145847 -0.214738
4.84916 7.93413 7.63067 -0.024101 0.035865 -0.083416
6.77083 5.54779 7.64768 0.256353 0.017200 0.063148
5.71124 8.16868 9.12766 0.319002 0.236286 -0.415348
8.55014 7.02052 9.75387 0.164454 -0.001523 -0.052345
4.68105 7.58823 6.70631 -0.108326 -0.079854 -0.103955
-----------------------------------------------------------------------------------
total drift: -0.012863 -0.021517 -0.022332
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -143.9448816032 eV
energy without entropy= -143.9594653529 energy(sigma->0) = -143.94974285
d Force = 0.1470782E+00[ 0.134E+00, 0.161E+00] d Energy = 0.1479652E+00-0.887E-03
d Force =-0.3175115E+02[-0.318E+02,-0.317E+02] d Ewald =-0.3175022E+02-0.926E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.544E-01 g(Stress)= 0.000E+00
retain information from N= 13 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 48.0377
eigenvalue spectrum of G is399.8420150.3036 28.1586 16.7758 16.7758 8.0527 2.0118 0.6428 0.6428 0.2029
0.1274 0.4772 0.4772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 1) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.7246305E-02 (-0.4809854E+01)
number of electron 78.0000000 magnetization
augmentation part 10.8947080 magnetization
free energy = -0.143952119382E+03 energy without entropy= -0.143971841486E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 2) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.1146271E+00 (-0.1319913E+00)
number of electron 78.0000000 magnetization
augmentation part 10.9090375 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8411
0.8411
free energy = -0.144066746458E+03 energy without entropy= -0.144084474287E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 3) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) : 0.3651286E-02 (-0.4899606E-02)
number of electron 78.0000000 magnetization
augmentation part 10.9020171 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1873
1.1873 1.1873
free energy = -0.144063095172E+03 energy without entropy= -0.144081537160E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 4) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.1623126E-03 (-0.1184437E-02)
number of electron 78.0000000 magnetization
augmentation part 10.8961202 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3950
2.1226 1.0312 1.0312
free energy = -0.144063257484E+03 energy without entropy= -0.144083400057E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 5) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.1159662E-02 (-0.3506384E-03)
number of electron 78.0000000 magnetization
augmentation part 10.8978455 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2818
2.1988 1.0698 1.0698 0.7890
free energy = -0.144064417146E+03 energy without entropy= -0.144086671325E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 6) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.1755975E-04 (-0.4855671E-04)
number of electron 78.0000000 magnetization
augmentation part 10.8981781 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2498
2.2741 1.0040 1.0040 0.9834 0.9834
free energy = -0.144064399586E+03 energy without entropy= -0.144088110866E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 7) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.1310580E-03 (-0.1803641E-04)
number of electron 78.0000000 magnetization
augmentation part 10.8982593 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2284
2.3125 0.9828 0.9828 1.0832 1.0832 0.9258
free energy = -0.144064268528E+03 energy without entropy= -0.144089705922E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 8) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.4057104E-04 (-0.2688582E-04)
number of electron 78.0000000 magnetization
augmentation part 10.8977927 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3792
2.0326 2.3974 1.2659 1.2659 0.9876 0.9876 0.7173
free energy = -0.144064227957E+03 energy without entropy= -0.144087005987E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 9) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.2001302E-03 (-0.5751601E-04)
number of electron 78.0000000 magnetization
augmentation part 10.8974272 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4093
2.6142 2.4699 1.3512 1.3512 0.9764 0.9764 0.7677 0.7677
free energy = -0.144064428087E+03 energy without entropy= -0.144084683930E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 10) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.1983471E-03 (-0.2802920E-04)
number of electron 78.0000000 magnetization
augmentation part 10.8975289 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4506
3.1779 2.4772 0.9530 0.9530 1.3158 1.3158 1.0537 1.0537 0.7556
free energy = -0.144064626434E+03 energy without entropy= -0.144083285421E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 11) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1027717E-03 (-0.1885681E-04)
number of electron 78.0000000 magnetization
augmentation part 10.8971740 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4359
3.5637 2.4620 1.1734 1.1734 1.2471 1.2471 1.1046 1.1046 0.7133 0.5693
free energy = -0.144064729206E+03 energy without entropy= -0.144081549100E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 12) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.1180035E-03 (-0.2727418E-04)
number of electron 78.0000000 magnetization
augmentation part 10.8971433 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3518
2.5769 2.4678 1.2919 1.6420 1.0790 1.0790 1.1143 1.1143 1.0400 0.7323
0.7323
free energy = -0.144064847210E+03 energy without entropy= -0.144080415487E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 13) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.5271767E-04 (-0.4231363E-04)
number of electron 78.0000000 magnetization
augmentation part 10.8973294 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3880
2.3125 2.3125 2.4768 1.7030 1.3592 1.3592 1.0321 1.0321 1.0752 0.7167
0.7167 0.5602
free energy = -0.144064794492E+03 energy without entropy= -0.144082601225E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 14) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) : 0.1212831E-04 (-0.2579356E-04)
number of electron 78.0000000 magnetization
augmentation part 10.8974645 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4343
2.7033 2.7033 2.5385 1.7292 1.4358 1.4358 1.0607 1.0607 1.0441 0.8380
0.8380 0.6291 0.6291
free energy = -0.144064782364E+03 energy without entropy= -0.144083698430E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 15) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.5712057E-04 (-0.1769134E-04)
number of electron 78.0000000 magnetization
augmentation part 10.8976921 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4798
3.0067 3.0067 2.5355 2.0991 1.4465 1.4465 1.0288 1.0288 1.0252 1.0252
0.9992 0.7583 0.7583 0.5524
free energy = -0.144064725243E+03 energy without entropy= -0.144085633405E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 16) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.2438332E-03 (-0.5633514E-04)
number of electron 78.0000000 magnetization
augmentation part 10.8983422 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3891
2.8554 2.8554 2.5631 2.0422 1.4574 1.4574 1.0517 1.0517 1.0243 1.0243
1.0088 0.7424 0.7424 0.5880 0.3716
free energy = -0.144064481410E+03 energy without entropy= -0.144089312761E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 17) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) :-0.7187032E-04 (-0.2720232E-04)
number of electron 78.0000000 magnetization
augmentation part 10.8978865 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3470
2.8469 2.8469 2.5866 2.2589 1.3402 1.3402 1.1136 1.1136 0.5898 0.9603
0.9603 0.8696 0.8696 0.7422 0.5566 0.5566
free energy = -0.144064553280E+03 energy without entropy= -0.144087541087E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 18) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.4883639E-04 (-0.3770961E-05)
number of electron 78.0000000 magnetization
augmentation part 10.8980205 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2888
2.6621 2.6621 2.6011 2.2977 1.0007 1.3312 1.3312 1.0521 1.0521 0.9548
0.9548 0.8791 0.8791 0.6538 0.5886 0.5044 0.5044
free energy = -0.144064602116E+03 energy without entropy= -0.144087679103E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 19) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.3675625E-04 (-0.5184482E-05)
number of electron 78.0000000 magnetization
augmentation part 10.8977763 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2753
2.4498 2.4498 2.5957 1.5042 2.3705 1.3514 1.3514 1.1019 1.1019 0.9540
0.9540 0.9054 0.9054 0.5880 0.5880 0.6372 0.6372 0.5102
free energy = -0.144064638873E+03 energy without entropy= -0.144086412763E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 20) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.1141361E-03 (-0.1645460E-04)
number of electron 78.0000000 magnetization
augmentation part 10.8976310 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3730
3.4163 1.8030 1.8030 2.7535 2.6312 1.3915 1.3915 1.4804 1.4804 1.0171
1.0171 0.8284 0.8284 0.8821 0.8821 0.6596 0.6596 0.6521 0.5093
free energy = -0.144064753009E+03 energy without entropy= -0.144085179306E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 21) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.7741510E-04 (-0.8098302E-04)
number of electron 78.0000000 magnetization
augmentation part 10.8971572 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3388
3.6551 1.7537 1.7537 2.7062 2.7062 1.5820 1.4548 1.2293 1.2293 1.0120
1.0120 1.0357 1.0357 0.9004 0.9004 0.6572 0.6572 0.5058 0.5058 0.4845
free energy = -0.144064830424E+03 energy without entropy= -0.144081509964E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 22) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.2485356E-03 (-0.5991102E-04)
number of electron 78.0000000 magnetization
augmentation part 10.8972111 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2887
3.7503 1.7357 1.7357 2.7323 2.7027 1.4993 1.4993 1.2335 1.2335 1.0152
1.0152 1.0269 1.0269 0.9019 0.9019 0.6607 0.6607 0.5084 0.4733 0.4733
0.2757
free energy = -0.144065078960E+03 energy without entropy= -0.144080524186E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 23) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.6378879E-04 (-0.9246436E-05)
number of electron 78.0000000 magnetization
augmentation part 10.8972184 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2301
3.7495 2.7262 2.7086 1.7358 1.7358 1.4993 1.4993 1.2317 1.2317 1.0163
1.0163 1.0272 1.0272 0.9019 0.9019 0.6608 0.6608 0.5083 0.4753 0.4753
0.0013 0.2722
free energy = -0.144065142748E+03 energy without entropy= -0.144080548403E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 24) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.4655829E-05 (-0.1264630E-06)
number of electron 78.0000000 magnetization
augmentation part 10.8972184 magnetization
free energy = -0.144065147404E+03 energy without entropy= -0.144080590001E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-111.3141 2 -59.8552 3 -58.7525 4 -58.3917 5 -58.3135
6 -58.7496 7 -58.8582 8 -41.8575 9 -41.9139 10 -41.5210
11 -41.4540 12 -41.4845 13 -41.2819 14 -41.8934 15 -41.9157
16 -42.1006 17 -42.1596 18 -42.0487 19 -43.5037 20 -43.9846
21 -43.8312 22 -44.1284 23 -43.1139 24 -79.4312 25 -79.7601
26 -79.5800 27 -79.8641
E-fermi : -5.9401 XC(G=0): -0.9630 alpha+bet : -0.5049
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.1537 2.00000
2 -26.0832 2.00000
3 -25.7232 2.00000
4 -25.6933 2.00000
5 -25.6608 2.00000
6 -24.5384 2.00000
7 -23.6203 2.00000
8 -22.9874 2.00000
9 -22.7841 2.00000
10 -21.1283 2.00000
11 -18.6650 2.00000
12 -17.7075 2.00000
13 -16.3273 2.00000
14 -13.9554 2.00000
15 -13.4606 2.00000
16 -12.5541 2.00000
17 -12.3284 2.00000
18 -11.7482 2.00000
19 -11.5690 2.00000
20 -10.9777 2.00000
21 -10.6357 2.00000
22 -10.4894 2.00000
23 -10.3887 2.00000
24 -10.0330 2.00000
25 -9.1185 2.00000
26 -8.9265 2.00000
27 -8.8519 2.00000
28 -8.4953 2.00000
29 -8.4316 2.00000
30 -8.1779 2.00000
31 -8.0064 2.00000
32 -7.6261 2.00000
33 -7.4400 2.00000
34 -7.1773 2.00000
35 -6.8930 2.00000
36 -6.5118 2.00040
37 -6.4748 2.00103
38 -6.3645 2.01056
39 -6.1033 1.98800
40 -2.9178 -0.00000
41 -0.7069 -0.00000
42 -0.5312 0.00000
43 -0.4210 0.00000
44 -0.1637 0.00000
45 0.3088 0.00000
46 0.4313 0.00000
47 0.4966 0.00000
48 0.5997 0.00000
49 0.6662 0.00000
50 0.6720 0.00000
51 0.8601 0.00000
52 0.9028 0.00000
53 1.1000 0.00000
54 1.1203 0.00000
55 1.2178 0.00000
56 1.2261 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-25.340 -0.005 -0.037 -0.008 -0.009 7.727 0.002 0.018
-0.005 -25.306 -0.007 0.029 0.007 0.002 7.711 0.003
-0.037 -0.007 -25.305 0.003 0.006 0.018 0.003 7.711
-0.008 0.029 0.003 -25.308 -0.006 0.004 -0.014 -0.001
-0.009 0.007 0.006 -0.006 -25.343 0.004 -0.003 -0.003
7.727 0.002 0.018 0.004 0.004 2.341 -0.000 -0.007
0.002 7.711 0.003 -0.014 -0.003 -0.000 2.348 -0.001
0.018 0.003 7.711 -0.001 -0.003 -0.007 -0.001 2.349
0.004 -0.014 -0.001 7.712 0.003 -0.002 0.006 0.000
0.004 -0.003 -0.003 0.003 7.729 -0.001 0.002 0.001
0.002 -0.002 0.001 -0.000 -0.000 -0.005 0.000 -0.003
-0.006 0.003 -0.004 0.001 0.001 0.009 -0.001 0.005
-0.002 0.000 -0.002 -0.000 -0.003 0.000 0.003 0.000
-0.000 0.003 0.001 -0.002 0.000 0.003 -0.003 0.002
0.003 -0.000 0.001 0.001 -0.002 -0.003 0.003 -0.002
-0.004 -0.000 -0.002 -0.001 -0.004 0.000 0.006 0.000
-0.001 0.005 0.001 -0.002 0.001 0.005 -0.006 0.003
0.005 -0.001 0.003 0.002 -0.003 -0.005 0.005 -0.003
total augmentation occupancy for first ion, spin component: 1
2.000 0.001 -0.000 -0.000 -0.000 0.007 0.002 -0.003 0.000 -0.005 0.003 0.004 -0.037 -0.078 0.007 0.023
0.001 2.000 -0.001 -0.000 -0.000 0.003 0.006 -0.004 -0.002 -0.002 -0.003 -0.001 -0.072 -0.013 -0.079 0.043
-0.000 -0.001 2.000 0.001 0.000 -0.003 -0.004 0.007 0.004 0.003 0.002 0.002 0.034 0.023 0.061 -0.023
-0.000 -0.000 0.001 2.001 0.000 0.000 -0.002 0.004 0.012 -0.001 0.002 0.002 -0.080 0.088 0.057 0.050
-0.000 -0.000 0.000 0.000 2.000 -0.005 -0.002 0.003 -0.001 0.007 -0.001 -0.000 0.079 0.064 0.020 -0.051
0.007 0.003 -0.003 0.000 -0.005 0.077 0.007 -0.010 0.010 -0.040 0.029 -0.003 -0.189 -0.220 0.012 0.067
0.002 0.006 -0.004 -0.002 -0.002 0.007 0.072 -0.013 -0.008 -0.020 -0.019 0.006 -0.100 -0.066 -0.226 0.028
-0.003 -0.004 0.007 0.004 0.003 -0.010 -0.013 0.059 0.029 0.015 0.015 -0.003 0.120 0.184 0.231 -0.037
0.000 -0.002 0.004 0.012 -0.001 0.010 -0.008 0.029 0.103 -0.000 0.005 0.007 -0.245 0.184 0.303 0.069
-0.005 -0.002 0.003 -0.001 0.007 -0.040 -0.020 0.015 -0.000 0.071 -0.001 -0.000 0.274 0.197 -0.008 -0.092
0.003 -0.003 0.002 0.002 -0.001 0.029 -0.019 0.015 0.005 -0.001 1.704 0.068 -0.125 0.059 0.004 0.100
0.004 -0.001 0.002 0.002 -0.000 -0.003 0.006 -0.003 0.007 -0.000 0.068 0.011 -0.062 0.071 -0.028 0.022
-0.037 -0.072 0.034 -0.080 0.079 -0.189 -0.100 0.120 -0.245 0.274 -0.125 -0.062 3.144 0.083 0.134 -0.992
-0.078 -0.013 0.023 0.088 0.064 -0.220 -0.066 0.184 0.184 0.197 0.059 0.071 0.083 3.193 0.280 -0.072
0.007 -0.079 0.061 0.057 0.020 0.012 -0.226 0.231 0.303 -0.008 0.004 -0.028 0.134 0.280 3.067 -0.011
0.023 0.043 -0.023 0.050 -0.051 0.067 0.028 -0.037 0.069 -0.092 0.100 0.022 -0.992 -0.072 -0.011 0.339
0.049 0.008 -0.015 -0.054 -0.040 0.068 0.024 -0.058 -0.057 -0.065 -0.082 -0.025 -0.071 -0.963 -0.140 0.033
-0.004 0.049 -0.038 -0.038 -0.012 -0.007 0.067 -0.073 -0.103 -0.003 0.022 0.008 -0.012 -0.139 -0.975 -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 7.73819 7.73819 7.73819
Ewald 2706.62362 1060.56244 1475.48498 761.93579 -257.67114 225.96632
Hartree 3951.24568 2538.97313 2777.46150 652.68497 -232.92046 170.16482
E(xc) -329.55086 -330.21242 -329.40175 0.30587 -0.11413 0.15669
Local -7585.00727 -4553.29534 -5179.99698 -1393.30733 472.25077 -410.83936
n-local -103.46005 -103.49138 -101.19902 1.52341 -0.30889 0.94037
augment 207.76063 209.31412 207.23127 -1.67159 1.47025 0.75833
Kinetic 1137.63791 1164.34969 1135.43634 -23.27975 18.94000 16.04955
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.0121529 -6.0615803 -7.2454844 -1.8086334 1.6463904 3.1967286
in kB -3.3288037 -2.8775486 -3.4395706 -0.8585930 0.7815732 1.5175485
external PRESSURE = -3.2153076 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
-----------------------------------------------------------------------------------------------
-.148E+02 0.620E+02 -.311E+01 0.170E+02 -.615E+02 0.427E+00 -.193E+01 -.384E+00 0.278E+01 -.340E-01 -.294E-01 -.189E+00
0.819E+01 -.412E+01 0.105E+03 -.747E+01 0.469E+01 -.105E+03 -.770E+00 -.657E+00 0.295E+00 -.577E-02 -.403E-02 0.204E-02
0.465E+02 -.234E+03 0.373E+02 -.465E+02 0.234E+03 -.364E+02 -.839E-01 -.543E+00 -.919E+00 -.118E-02 -.145E-01 -.111E-01
-.938E+02 -.197E+03 -.120E+03 0.943E+02 0.197E+03 0.121E+03 -.498E+00 -.494E-01 -.617E+00 -.722E-02 -.574E-03 -.128E-01
-.232E+03 -.108E+02 -.810E+02 0.232E+03 0.106E+02 0.820E+02 -.516E+00 0.763E-01 -.937E+00 -.699E-02 0.118E-02 -.134E-01
-.198E+03 0.787E+02 0.123E+03 0.199E+03 -.794E+02 -.122E+03 -.766E+00 0.655E+00 -.951E+00 -.190E-01 0.490E-02 -.649E-02
0.375E+02 -.107E+02 0.237E+03 -.377E+02 0.103E+02 -.237E+03 0.106E+00 0.357E+00 0.383E+00 0.571E-02 -.394E-03 0.164E-01
-.113E+02 -.821E+02 0.560E+02 0.124E+02 0.854E+02 -.598E+02 -.115E+01 -.342E+01 0.385E+01 -.673E-03 -.373E-02 0.167E-02
0.621E+02 -.668E+02 -.146E+02 -.672E+02 0.685E+02 0.164E+02 0.503E+01 -.163E+01 -.177E+01 0.312E-02 -.230E-02 -.231E-02
-.473E+02 -.841E+02 -.121E+02 0.501E+02 0.889E+02 0.119E+02 -.281E+01 -.474E+01 0.206E+00 -.614E-03 0.747E-04 -.126E-02
0.537E+01 -.362E+02 -.825E+02 -.754E+01 0.359E+02 0.877E+02 0.214E+01 0.256E+00 -.515E+01 -.406E-03 0.134E-02 -.192E-02
-.936E+02 -.193E+02 -.584E+01 0.989E+02 0.206E+02 0.557E+01 -.534E+01 -.138E+01 0.260E+00 -.175E-03 0.496E-03 -.131E-02
-.459E+02 0.376E+02 -.621E+02 0.454E+02 -.413E+02 0.663E+02 0.435E+00 0.373E+01 -.418E+01 0.902E-03 0.132E-02 -.288E-02
-.514E+02 0.754E+02 0.297E+02 0.526E+02 -.808E+02 -.304E+02 -.125E+01 0.537E+01 0.796E+00 -.270E-02 0.283E-02 -.734E-03
-.651E+02 -.235E+02 0.717E+02 0.673E+02 0.259E+02 -.756E+02 -.236E+01 -.244E+01 0.398E+01 -.336E-02 -.658E-03 0.182E-02
-.267E+02 -.423E+02 0.784E+02 0.294E+02 0.455E+02 -.813E+02 -.274E+01 -.323E+01 0.314E+01 -.118E-02 -.188E-02 0.356E-02
0.628E+02 -.273E+02 0.520E+02 -.681E+02 0.288E+02 -.526E+02 0.522E+01 -.161E+01 0.652E+00 0.402E-02 -.115E-02 0.195E-02
-.607E+01 0.576E+02 0.688E+02 0.663E+01 -.628E+02 -.709E+02 -.660E+00 0.505E+01 0.225E+01 -.131E-03 0.238E-02 0.333E-02
0.951E+02 0.557E+02 0.518E+02 -.102E+03 -.555E+02 -.554E+02 0.713E+01 0.432E-01 0.364E+01 0.253E-01 -.244E-02 0.122E-01
0.786E+02 0.532E+02 -.898E+02 -.818E+02 -.581E+02 0.941E+02 0.354E+01 0.517E+01 -.461E+01 -.391E-02 -.722E-02 0.439E-02
0.278E+02 0.644E+02 -.111E+03 -.316E+02 -.682E+02 0.117E+03 0.392E+01 0.391E+01 -.569E+01 -.151E-01 -.140E-01 0.174E-01
-.204E+02 -.305E+02 0.826E+02 0.262E+02 0.331E+02 -.872E+02 -.614E+01 -.249E+01 0.450E+01 0.736E-02 0.947E-03 -.293E-02
0.530E+02 -.318E+02 -.488E+02 -.520E+02 0.342E+02 0.557E+02 -.108E+01 -.235E+01 -.692E+01 0.178E-02 0.163E-03 0.227E-02
0.681E+02 0.451E+03 0.634E+02 -.413E+02 -.474E+03 -.509E+02 -.266E+02 0.223E+02 -.125E+02 -.162E-01 -.993E-02 -.139E-01
0.298E+03 -.186E+03 -.248E+03 -.296E+03 0.220E+03 0.238E+03 -.200E+01 -.346E+02 0.994E+01 0.281E-02 -.779E-02 -.896E-02
-.235E+03 0.125E+03 -.357E+03 0.269E+03 -.110E+03 0.349E+03 -.340E+02 -.145E+02 0.779E+01 -.597E-02 0.949E-02 -.109E-01
0.324E+03 0.297E+02 0.168E+03 -.361E+03 -.527E+02 -.180E+03 0.375E+02 0.230E+02 0.116E+02 0.145E-01 -.787E-02 -.258E-02
-----------------------------------------------------------------------------------------------
0.257E+02 0.423E+01 -.116E+02 -.227E-12 0.256E-12 0.142E-12 -.256E+02 -.417E+01 0.118E+02 -.591E-01 -.828E-01 -.216E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.44375 7.40751 8.14347 0.193015 0.067518 -0.094475
8.76587 8.81500 6.46486 -0.064859 -0.096194 0.158366
8.73826 10.22961 7.05441 -0.060474 0.016923 -0.032652
9.84095 10.27242 8.13702 0.019779 -0.002102 0.043570
10.76066 9.04433 7.87368 -0.050002 -0.025834 0.081745
10.25014 8.44185 6.56154 -0.088873 0.010817 -0.002430
8.21963 8.69140 5.04869 -0.064637 -0.024356 0.103349
8.99061 10.93387 6.23033 -0.012602 -0.177983 0.053953
7.74529 10.53806 7.40687 -0.008293 0.066197 0.076997
10.40051 11.21824 8.08410 -0.044749 -0.026287 0.013560
9.40955 10.21690 9.14498 -0.028291 0.003512 0.055056
11.82243 9.32398 7.80965 -0.036253 -0.020077 -0.008768
10.66816 8.31034 8.68754 -0.017554 0.020015 0.037416
10.48438 7.37953 6.40910 -0.066014 -0.071647 0.100682
10.73293 8.97511 5.70921 -0.141290 -0.082721 0.069195
8.80804 9.38099 4.40292 -0.071006 -0.090157 0.191095
7.17223 9.00389 4.93989 -0.094005 -0.049288 0.063939
8.34935 7.68947 4.61715 -0.100552 -0.078404 0.104482
5.92321 5.58348 7.20774 0.100626 0.263037 0.024384
5.31332 7.50783 9.65815 0.391241 0.204591 -0.246394
8.06656 6.52569 10.43309 0.096957 0.099420 -0.255709
5.42562 7.90484 6.16398 -0.316780 0.048111 -0.101026
4.84296 7.91711 7.60948 -0.023468 0.061080 -0.077427
6.79588 5.56389 7.65434 0.161060 -0.006673 0.000229
5.74186 8.18382 9.08368 0.148632 -0.086662 -0.126342
8.57728 7.00705 9.74946 0.070985 0.003447 -0.035194
4.66001 7.58963 6.68260 0.107406 -0.026283 -0.197602
-----------------------------------------------------------------------------------
total drift: -0.008900 -0.016683 0.005584
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -144.0651474042 eV
energy without entropy= -144.0805900008 energy(sigma->0) = -144.07029494
d Force = 0.1197069E+00[ 0.109E+00, 0.131E+00] d Energy = 0.1202658E+00-0.559E-03
d Force =-0.3198903E+02[-0.322E+02,-0.318E+02] d Ewald =-0.3198616E+02-0.287E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.483E-01 g(Stress)= 0.000E+00
retain information from N= 14 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 52.3769
eigenvalue spectrum of G is459.8979168.4600 43.6031 26.1846 15.3408 14.6989 2.1248 0.5996 0.5932 0.5932
0.4700 0.4700 0.0637 0.1770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 1) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) : 0.1906108E-01 (-0.6748447E+01)
number of electron 78.0000008 magnetization
augmentation part 10.8953354 magnetization
free energy = -0.144046081672E+03 energy without entropy= -0.144065908127E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 2) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) :-0.1659963E+00 (-0.1909229E+00)
number of electron 78.0000009 magnetization
augmentation part 10.9154225 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8177
0.8177
free energy = -0.144212077948E+03 energy without entropy= -0.144231320664E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 3) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) : 0.8965315E-02 (-0.6712468E-02)
number of electron 78.0000009 magnetization
augmentation part 10.9046559 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1879
1.1879 1.1879
free energy = -0.144203112634E+03 energy without entropy= -0.144224540600E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 4) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.2339138E-04 (-0.2343585E-02)
number of electron 78.0000009 magnetization
augmentation part 10.8953010 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3704
2.0870 1.0121 1.0121
free energy = -0.144203089242E+03 energy without entropy= -0.144229311003E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 5) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.5331389E-03 (-0.6899883E-03)
number of electron 78.0000009 magnetization
augmentation part 10.8992801 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1677
2.1076 1.0167 1.0167 0.5297
free energy = -0.144203622381E+03 energy without entropy= -0.144238018182E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 6) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.9687499E-03 (-0.2416778E-03)
number of electron 78.0000009 magnetization
augmentation part 10.8995676 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9522
2.1069 1.0168 1.0168 0.5623 0.0584
free energy = -0.144202653631E+03 energy without entropy= -0.144240740993E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 7) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) : 0.3316217E-03 (-0.1672694E-04)
number of electron 78.0000009 magnetization
augmentation part 10.8994464 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9622
2.1039 0.6753 1.0225 1.0225 0.5854 0.3637
free energy = -0.144202322009E+03 energy without entropy= -0.144239908394E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 8) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.4878076E-03 (-0.1151057E-03)
number of electron 78.0000009 magnetization
augmentation part 10.8991607 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3230
2.5362 2.3443 0.9955 0.9955 0.9378 0.9378 0.5138
free energy = -0.144202809817E+03 energy without entropy= -0.144236031998E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 9) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.1086912E-02 (-0.7649283E-03)
number of electron 78.0000008 magnetization
augmentation part 10.8968435 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2571
2.9018 2.3315 1.0422 1.0422 0.8672 0.8672 0.5971 0.4075
free energy = -0.144203896729E+03 energy without entropy= -0.144224374925E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 10) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1309575E-02 (-0.2583615E-03)
number of electron 78.0000008 magnetization
augmentation part 10.8967266 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2741
3.4632 2.3423 1.0367 1.0367 0.8935 0.8935 0.6605 0.6605 0.4799
free energy = -0.144205206304E+03 energy without entropy= -0.144222586587E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 11) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.4168761E-03 (-0.1177114E-03)
number of electron 78.0000008 magnetization
augmentation part 10.8969572 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1921
1.7246 1.7246 2.3697 1.1175 1.1175 0.8364 0.8364 0.8585 0.8585 0.4770
free energy = -0.144205623180E+03 energy without entropy= -0.144220264131E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 12) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) : 0.1064615E-02 (-0.4892467E-03)
number of electron 78.0000008 magnetization
augmentation part 10.8980593 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2395
2.1484 2.1484 2.4169 1.2364 1.2364 0.9117 0.9117 0.7965 0.7965 0.5160
0.5160
free energy = -0.144204558565E+03 energy without entropy= -0.144229513449E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 13) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.6396843E-03 (-0.4047382E-03)
number of electron 78.0000009 magnetization
augmentation part 10.8992312 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1393
2.0422 2.0422 2.4086 1.2253 1.2253 0.8024 0.8024 0.9064 0.9064 0.5765
0.5048 0.2288
free energy = -0.144203918881E+03 energy without entropy= -0.144236595193E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 14) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) : 0.4034699E-03 (-0.7988986E-04)
number of electron 78.0000009 magnetization
augmentation part 10.8991612 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1718
2.4542 1.8846 1.8846 1.4070 1.2803 1.2803 0.8210 0.8210 0.9161 0.9161
0.4839 0.5423 0.5423
free energy = -0.144203515411E+03 energy without entropy= -0.144237869325E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 15) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) : 0.4718849E-03 (-0.1044992E-04)
number of electron 78.0000009 magnetization
augmentation part 10.8994928 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2808
2.5566 2.1426 2.1426 2.5062 1.3192 1.3192 0.8100 0.8100 0.9548 0.9548
0.6488 0.6488 0.6205 0.4966
free energy = -0.144203043526E+03 energy without entropy= -0.144238886587E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 16) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.1607425E-03 ( 0.4167073E-04)
number of electron 78.0000008 magnetization
augmentation part 10.8995144 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2568
2.0876 2.0876 2.4722 1.7042 1.7042 1.3484 1.3484 0.8297 0.8297 0.9669
0.9669 0.7290 0.6423 0.6423 0.4926
free energy = -0.144202882783E+03 energy without entropy= -0.144239086572E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 17) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.1278104E-03 ( 0.5966305E-04)
number of electron 78.0000009 magnetization
augmentation part 10.8995862 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2079
2.2265 2.2265 2.4735 1.7365 1.7365 1.3460 1.3460 0.8297 0.8297 0.9671
0.9671 0.7133 0.6459 0.6459 0.4929 0.1426
free energy = -0.144203010594E+03 energy without entropy= -0.144238233012E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 18) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.1136821E-03 (-0.1071314E-04)
number of electron 78.0000009 magnetization
augmentation part 10.8995459 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3440
3.1579 3.1579 2.0205 2.0205 2.4810 1.3785 1.3785 0.8417 0.8417 0.9762
0.9762 0.7521 0.7521 0.6271 0.6271 0.4902 0.3695
free energy = -0.144203124276E+03 energy without entropy= -0.144237675055E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 19) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.3589661E-03 (-0.8930336E-05)
number of electron 78.0000009 magnetization
augmentation part 10.8992323 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3452
3.3851 3.3851 2.1019 2.1019 2.4667 1.3669 1.3669 0.8677 0.8677 0.9589
0.9589 0.8423 0.8423 0.7019 0.6159 0.6159 0.4920 0.2754
free energy = -0.144203483242E+03 energy without entropy= -0.144234635752E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 20) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.5937159E-03 (-0.9686930E-04)
number of electron 78.0000009 magnetization
augmentation part 10.8985480 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3890
3.5830 3.5830 2.1476 2.1476 2.4812 1.4666 1.1801 1.1801 1.2482 0.8588
0.8588 1.0079 1.0079 0.7943 0.7943 0.6349 0.6349 0.4915 0.2893
free energy = -0.144204076958E+03 energy without entropy= -0.144231127320E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 21) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.8887432E-03 (-0.1363698E-03)
number of electron 78.0000009 magnetization
augmentation part 10.8979602 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3926
3.7420 3.7420 2.1034 2.1034 2.4736 1.6355 1.3047 1.3047 0.8620 0.8620
1.1259 1.1259 1.0627 0.8468 0.8468 0.6232 0.6232 0.6825 0.4916 0.2908
free energy = -0.144204965701E+03 energy without entropy= -0.144226937921E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 22) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.1053856E-02 (-0.9578900E-04)
number of electron 78.0000009 magnetization
augmentation part 10.8980939 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3531
3.6263 3.6263 2.1150 2.1150 2.4480 1.8094 1.2718 1.2718 1.2017 1.2017
0.8614 0.8614 0.9544 0.8760 0.8760 0.7683 0.6310 0.6310 0.4915 0.4867
0.2895
free energy = -0.144206019557E+03 energy without entropy= -0.144228160368E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 23) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.3582566E-03 (-0.3475511E-04)
number of electron 78.0000009 magnetization
augmentation part 10.8978799 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3584
3.5321 3.5321 2.0497 2.0497 2.3645 2.3645 1.1361 1.2469 1.2469 1.3019
1.3019 0.8620 0.8620 0.9077 0.8647 0.8647 0.6339 0.6339 0.6742 0.6742
0.4915 0.2889
free energy = -0.144205661300E+03 energy without entropy= -0.144227084347E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 24) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.4145294E-04 (-0.3384656E-04)
number of electron 78.0000009 magnetization
augmentation part 10.8974769 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3286
3.2738 3.2738 1.8064 1.9927 1.9927 2.3464 2.3464 1.2865 1.2865 1.3328
1.3328 0.8620 0.8620 0.9087 0.8674 0.8674 0.6303 0.6303 0.6370 0.6370
0.4915 0.6044 0.2891
free energy = -0.144205702753E+03 energy without entropy= -0.144225369640E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 25) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.1502931E-03 (-0.1513046E-04)
number of electron 78.0000009 magnetization
augmentation part 10.8974543 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3614
3.8779 2.6293 2.6293 1.9404 1.9404 2.4461 2.2958 1.3693 1.3693 1.3276
1.3276 0.8689 0.8689 0.8578 0.8578 0.9075 0.9075 0.8830 0.6353 0.6353
0.4915 0.6590 0.6590 0.2890
free energy = -0.144205552460E+03 energy without entropy= -0.144225079319E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 26) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.2154864E-03 ( 0.1263250E-05)
number of electron 78.0000009 magnetization
augmentation part 10.8977605 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3412
3.9715 2.6258 2.6258 1.9423 1.9423 2.5349 2.1779 1.2649 1.2649 1.2056
1.2056 1.2025 1.2025 0.8619 0.8619 0.8952 0.8777 0.8777 0.6884 0.4915
0.6330 0.6330 0.6275 0.6275 0.2890
free energy = -0.144205336974E+03 energy without entropy= -0.144226394476E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 27) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.5892148E-04 (-0.4071555E-04)
number of electron 78.0000008 magnetization
augmentation part 10.8976570 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3231
3.9644 2.6493 2.6493 1.9216 1.9216 2.5477 2.1694 1.3546 1.3546 1.2929
1.2929 1.1295 1.1295 0.8635 0.8635 0.8887 0.8887 0.8709 0.6957 0.6957
0.4915 0.6372 0.6372 0.6003 0.6003 0.2890
free energy = -0.144205395895E+03 energy without entropy= -0.144225876527E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 28) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.4846030E-04 (-0.1071405E-04)
number of electron 78.0000008 magnetization
augmentation part 10.8973871 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3426
3.9436 2.6998 2.6998 1.8580 1.8580 2.5631 2.2782 1.6220 1.6220 1.4746
1.4746 0.8668 0.8668 0.9490 0.9490 1.0117 1.0117 0.8182 0.8182 0.7508
0.7508 0.6380 0.6380 0.4915 0.6530 0.6530 0.2890
free energy = -0.144205444356E+03 energy without entropy= -0.144224433894E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 29) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.9078392E-04 (-0.4300193E-04)
number of electron 78.0000008 magnetization
augmentation part 10.8969810 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3409
4.0752 2.6790 2.6790 1.8859 1.8859 2.5683 2.1346 1.9274 1.9274 1.4597
1.4597 0.9305 0.9305 0.8619 0.8619 0.9828 0.9828 0.8221 0.8221 0.8709
0.8709 0.6341 0.6341 0.6542 0.6542 0.4915 0.5709 0.2890
free energy = -0.144205535140E+03 energy without entropy= -0.144221834787E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 30) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.1368446E-03 (-0.2413541E-04)
number of electron 78.0000008 magnetization
augmentation part 10.8969565 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3275
4.1336 2.6684 2.6684 1.8990 1.8990 2.5673 2.0453 2.0453 2.1905 1.3857
1.3857 0.9108 0.9108 0.8608 0.8608 1.0085 1.0085 0.8100 0.8100 0.8944
0.7991 0.7991 0.6947 0.4915 0.6249 0.6249 0.6051 0.6051 0.2890
free energy = -0.144205671984E+03 energy without entropy= -0.144220946669E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 31) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.6321648E-04 (-0.9994522E-05)
number of electron 78.0000008 magnetization
augmentation part 10.8972193 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2968
4.1513 2.6659 2.6659 1.9016 1.9016 2.5584 2.0564 2.0564 2.2134 1.4003
1.4003 0.9144 0.9144 0.8617 0.8617 1.0372 1.0372 0.8900 0.7994 0.7994
0.7709 0.7709 0.7182 0.4915 0.6373 0.6373 0.6113 0.6113 0.2890 0.2788
free energy = -0.144205735201E+03 energy without entropy= -0.144220800289E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 32) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.1502701E-04 (-0.1259031E-05)
number of electron 78.0000008 magnetization
augmentation part 10.8971746 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2588
4.1462 2.6666 2.6666 1.9012 1.9012 2.5694 2.2229 2.0509 2.0509 1.3920
1.3920 0.9159 0.9159 0.8615 0.8615 1.0384 1.0384 0.7943 0.7943 0.8803
0.7876 0.7876 0.7118 0.4915 0.6345 0.6345 0.6134 0.6134 0.1041 0.2890
0.2951
free energy = -0.144205750228E+03 energy without entropy= -0.144220776988E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 33) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.2608173E-05 (-0.1940885E-09)
number of electron 78.0000008 magnetization
augmentation part 10.8971746 magnetization
free energy = -0.144205747619E+03 energy without entropy= -0.144220860032E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-111.3478 2 -59.7772 3 -58.7281 4 -58.3777 5 -58.2966
6 -58.7204 7 -58.8328 8 -41.8427 9 -41.8725 10 -41.5235
11 -41.4476 12 -41.4612 13 -41.3196 14 -41.8348 15 -41.8824
16 -42.0770 17 -42.1383 18 -42.0048 19 -43.5072 20 -43.9736
21 -43.9534 22 -44.0290 23 -43.1647 24 -79.4493 25 -79.8551
26 -79.6392 27 -79.8707
E-fermi : -5.9912 XC(G=0): -0.9628 alpha+bet : -0.5049
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.2046 2.00000
2 -26.1430 2.00000
3 -25.7584 2.00000
4 -25.7342 2.00000
5 -25.7026 2.00000
6 -24.5257 2.00000
7 -23.6952 2.00000
8 -23.0374 2.00000
9 -22.8170 2.00000
10 -21.1110 2.00000
11 -18.6423 2.00000
12 -17.6735 2.00000
13 -16.3019 2.00000
14 -13.9337 2.00000
15 -13.5055 2.00000
16 -12.5590 2.00000
17 -12.2777 2.00000
18 -11.7204 2.00000
19 -11.5437 2.00000
20 -11.0307 2.00000
21 -10.6485 2.00000
22 -10.4632 2.00000
23 -10.3908 2.00000
24 -10.0130 2.00000
25 -9.1882 2.00000
26 -8.9661 2.00000
27 -8.8823 2.00000
28 -8.4459 2.00000
29 -8.3874 2.00000
30 -8.1514 2.00000
31 -7.9690 2.00000
32 -7.6753 2.00000
33 -7.4637 2.00000
34 -7.2448 2.00000
35 -6.9694 2.00000
36 -6.5709 2.00033
37 -6.5101 2.00150
38 -6.4257 2.00880
39 -6.1549 1.98937
40 -2.7346 -0.00000
41 -0.7090 -0.00000
42 -0.5271 0.00000
43 -0.4194 0.00000
44 -0.1524 0.00000
45 0.3219 0.00000
46 0.4381 0.00000
47 0.5081 0.00000
48 0.5863 0.00000
49 0.6538 0.00000
50 0.6830 0.00000
51 0.8447 0.00000
52 0.9040 0.00000
53 1.1070 0.00000
54 1.1376 0.00000
55 1.2159 0.00000
56 1.2347 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-25.364 -0.007 -0.036 -0.012 -0.010 7.741 0.003 0.017
-0.007 -25.333 -0.010 0.029 0.011 0.003 7.726 0.004
-0.036 -0.010 -25.334 0.002 0.006 0.017 0.004 7.726
-0.012 0.029 0.002 -25.337 -0.008 0.006 -0.014 -0.001
-0.010 0.011 0.006 -0.008 -25.367 0.004 -0.005 -0.003
7.741 0.003 0.017 0.006 0.004 2.336 -0.001 -0.007
0.003 7.726 0.004 -0.014 -0.005 -0.001 2.342 -0.002
0.017 0.004 7.726 -0.001 -0.003 -0.007 -0.002 2.343
0.006 -0.014 -0.001 7.728 0.004 -0.003 0.006 -0.000
0.004 -0.005 -0.003 0.004 7.743 -0.001 0.002 0.001
0.002 -0.002 0.001 -0.000 -0.000 -0.005 0.001 -0.002
-0.006 0.004 -0.004 0.001 0.001 0.009 -0.002 0.004
-0.002 0.000 -0.002 -0.000 -0.003 0.000 0.003 -0.000
-0.000 0.003 0.001 -0.001 0.000 0.003 -0.003 0.002
0.003 -0.000 0.001 0.001 -0.001 -0.003 0.003 -0.002
-0.003 -0.000 -0.003 -0.001 -0.004 0.001 0.006 -0.000
-0.001 0.005 0.001 -0.001 0.001 0.005 -0.005 0.003
0.006 -0.001 0.002 0.002 -0.002 -0.005 0.005 -0.003
total augmentation occupancy for first ion, spin component: 1
2.001 0.001 -0.000 -0.000 -0.000 0.008 0.002 -0.003 0.000 -0.005 0.003 0.004 -0.040 -0.082 0.010 0.025
0.001 2.000 -0.001 -0.000 -0.000 0.002 0.007 -0.004 -0.002 -0.002 -0.003 -0.001 -0.071 -0.012 -0.083 0.042
-0.000 -0.001 2.001 0.001 0.000 -0.003 -0.004 0.007 0.004 0.003 0.003 0.002 0.035 0.022 0.067 -0.023
-0.000 -0.000 0.001 2.001 -0.000 0.000 -0.002 0.004 0.013 -0.001 0.001 0.001 -0.084 0.089 0.057 0.052
-0.000 -0.000 0.000 -0.000 2.001 -0.005 -0.002 0.003 -0.001 0.008 -0.000 -0.000 0.081 0.064 0.013 -0.053
0.008 0.002 -0.003 0.000 -0.005 0.081 0.005 -0.009 0.009 -0.041 0.029 -0.004 -0.190 -0.233 0.029 0.067
0.002 0.007 -0.004 -0.002 -0.002 0.005 0.075 -0.015 -0.007 -0.018 -0.025 0.005 -0.100 -0.055 -0.238 0.027
-0.003 -0.004 0.007 0.004 0.003 -0.009 -0.015 0.061 0.029 0.014 0.015 -0.003 0.116 0.181 0.245 -0.035
0.000 -0.002 0.004 0.013 -0.001 0.009 -0.007 0.029 0.104 -0.001 -0.000 0.007 -0.256 0.196 0.302 0.072
-0.005 -0.002 0.003 -0.001 0.008 -0.041 -0.018 0.014 -0.001 0.073 0.000 0.000 0.271 0.198 -0.019 -0.091
0.003 -0.003 0.003 0.001 -0.000 0.029 -0.025 0.015 -0.000 0.000 1.702 0.072 -0.108 0.059 -0.001 0.090
0.004 -0.001 0.002 0.001 -0.000 -0.004 0.005 -0.003 0.007 0.000 0.072 0.011 -0.056 0.070 -0.028 0.020
-0.040 -0.071 0.035 -0.084 0.081 -0.190 -0.100 0.116 -0.256 0.271 -0.108 -0.056 3.217 0.011 0.125 -1.016
-0.082 -0.012 0.022 0.089 0.064 -0.233 -0.055 0.181 0.196 0.198 0.059 0.070 0.011 3.275 0.220 -0.044
0.010 -0.083 0.067 0.057 0.013 0.029 -0.238 0.245 0.302 -0.019 -0.001 -0.028 0.125 0.220 3.185 -0.006
0.025 0.042 -0.023 0.052 -0.053 0.067 0.027 -0.035 0.072 -0.091 0.090 0.020 -1.016 -0.044 -0.006 0.347
0.051 0.008 -0.014 -0.055 -0.040 0.072 0.021 -0.057 -0.061 -0.065 -0.080 -0.025 -0.043 -0.993 -0.119 0.023
-0.006 0.052 -0.042 -0.038 -0.008 -0.012 0.071 -0.077 -0.103 0.001 0.025 0.009 -0.008 -0.118 -1.018 -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 7.73819 7.73819 7.73819
Ewald 2729.67298 1099.63586 1467.41205 774.82672 -283.57398 234.01109
Hartree 3972.86104 2574.76875 2772.82690 661.78404 -247.13843 182.82138
E(xc) -329.62878 -330.26935 -329.50317 0.31176 -0.15417 0.14061
Local -7630.33576 -4628.22869 -5167.30321 -1415.70192 511.11304 -431.50176
n-local -103.20777 -103.41321 -101.11250 1.52928 -0.64451 0.67193
augment 207.80597 209.36711 207.24191 -1.66968 1.59094 0.82354
Kinetic 1138.38997 1164.08361 1135.96966 -22.88345 20.55677 16.05665
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.7041730 -6.3177440 -6.7301830 -1.8032459 1.7496656 3.0234468
in kB -3.1825997 -2.9991544 -3.1949472 -0.8560355 0.8305999 1.4352883
external PRESSURE = -3.1255671 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
-----------------------------------------------------------------------------------------------
-.121E+02 0.730E+02 -.757E+01 0.141E+02 -.728E+02 0.493E+01 -.163E+01 -.155E+00 0.256E+01 -.602E-01 -.280E-01 -.149E+00
0.684E+01 -.840E+01 0.108E+03 -.617E+01 0.899E+01 -.108E+03 -.774E+00 -.623E+00 0.330E+00 -.561E-02 -.558E-02 0.592E-02
0.461E+02 -.237E+03 0.384E+02 -.461E+02 0.237E+03 -.376E+02 -.854E-01 -.517E+00 -.768E+00 -.233E-02 -.125E-01 -.805E-02
-.954E+02 -.200E+03 -.120E+03 0.959E+02 0.200E+03 0.121E+03 -.530E+00 -.932E-01 -.565E+00 -.711E-02 -.115E-02 -.980E-02
-.235E+03 -.124E+02 -.805E+02 0.235E+03 0.124E+02 0.814E+02 -.490E+00 0.168E+00 -.980E+00 -.706E-02 0.988E-03 -.111E-01
-.201E+03 0.773E+02 0.125E+03 0.202E+03 -.779E+02 -.124E+03 -.732E+00 0.476E+00 -.798E+00 -.170E-01 0.382E-02 -.472E-02
0.383E+02 -.117E+02 0.240E+03 -.384E+02 0.113E+02 -.240E+03 0.177E-01 0.258E+00 0.322E+00 0.732E-02 0.381E-03 0.163E-01
-.120E+02 -.821E+02 0.570E+02 0.132E+02 0.853E+02 -.609E+02 -.121E+01 -.338E+01 0.393E+01 -.637E-03 -.316E-02 0.148E-02
0.618E+02 -.682E+02 -.147E+02 -.667E+02 0.700E+02 0.165E+02 0.496E+01 -.173E+01 -.178E+01 0.202E-02 -.229E-02 -.107E-02
-.476E+02 -.844E+02 -.118E+02 0.504E+02 0.892E+02 0.116E+02 -.282E+01 -.476E+01 0.229E+00 -.932E-03 -.298E-03 -.984E-03
0.524E+01 -.369E+02 -.828E+02 -.740E+01 0.367E+02 0.880E+02 0.215E+01 0.238E+00 -.514E+01 -.103E-02 0.938E-03 -.148E-02
-.940E+02 -.194E+02 -.512E+01 0.992E+02 0.207E+02 0.480E+01 -.532E+01 -.137E+01 0.322E+00 -.805E-03 0.292E-03 -.107E-02
-.470E+02 0.370E+02 -.627E+02 0.466E+02 -.409E+02 0.671E+02 0.411E+00 0.375E+01 -.425E+01 0.531E-03 0.133E-02 -.259E-02
-.522E+02 0.755E+02 0.299E+02 0.534E+02 -.808E+02 -.305E+02 -.124E+01 0.532E+01 0.748E+00 -.283E-02 0.250E-02 -.319E-03
-.652E+02 -.235E+02 0.725E+02 0.674E+02 0.259E+02 -.765E+02 -.235E+01 -.244E+01 0.404E+01 -.311E-02 -.521E-03 0.178E-02
-.272E+02 -.426E+02 0.789E+02 0.299E+02 0.458E+02 -.819E+02 -.281E+01 -.326E+01 0.312E+01 -.347E-03 -.972E-03 0.304E-02
0.628E+02 -.275E+02 0.530E+02 -.680E+02 0.291E+02 -.537E+02 0.519E+01 -.161E+01 0.729E+00 0.379E-02 -.257E-03 0.183E-02
-.592E+01 0.576E+02 0.695E+02 0.647E+01 -.627E+02 -.717E+02 -.647E+00 0.502E+01 0.224E+01 0.438E-03 0.138E-02 0.316E-02
0.965E+02 0.535E+02 0.499E+02 -.104E+03 -.531E+02 -.535E+02 0.721E+01 -.233E+00 0.351E+01 0.248E-01 -.414E-02 0.119E-01
0.767E+02 0.526E+02 -.911E+02 -.794E+02 -.571E+02 0.952E+02 0.321E+01 0.502E+01 -.458E+01 0.213E-02 0.178E-02 -.135E-02
0.303E+02 0.643E+02 -.112E+03 -.345E+02 -.683E+02 0.117E+03 0.419E+01 0.391E+01 -.571E+01 -.147E-01 -.117E-01 0.144E-01
-.180E+02 -.333E+02 0.820E+02 0.232E+02 0.360E+02 -.864E+02 -.579E+01 -.273E+01 0.446E+01 0.150E-01 0.464E-02 -.591E-02
0.517E+02 -.308E+02 -.497E+02 -.505E+02 0.333E+02 0.567E+02 -.124E+01 -.238E+01 -.700E+01 0.770E-02 0.340E-02 0.164E-01
0.702E+02 0.454E+03 0.617E+02 -.434E+02 -.478E+03 -.497E+02 -.266E+02 0.236E+02 -.119E+02 -.136E-01 -.273E-02 -.404E-02
0.306E+03 -.190E+03 -.245E+03 -.306E+03 0.224E+03 0.234E+03 -.233E+00 -.346E+02 0.107E+02 0.681E-02 -.147E-02 0.605E-02
-.235E+03 0.129E+03 -.361E+03 0.270E+03 -.115E+03 0.353E+03 -.349E+02 -.138E+02 0.729E+01 -.139E-01 0.635E-02 -.666E-02
0.321E+03 0.347E+02 0.165E+03 -.358E+03 -.589E+02 -.177E+03 0.370E+02 0.243E+02 0.114E+02 0.218E-01 -.392E-02 0.129E-01
-----------------------------------------------------------------------------------------------
0.252E+02 0.159E+01 -.123E+02 0.341E-12 -.156E-12 -.284E-13 -.251E+02 -.154E+01 0.124E+02 -.589E-01 -.509E-01 -.113E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.48831 7.41977 8.12988 0.237586 0.006857 -0.230719
8.74404 8.79806 6.49234 -0.112445 -0.036904 0.151409
8.72977 10.22426 7.06322 -0.068248 0.013031 0.083639
9.83620 10.27102 8.14436 -0.039324 -0.063682 0.026815
10.75152 9.03908 7.88240 0.004578 0.121171 -0.076167
10.23177 8.43545 6.57287 0.002064 -0.171046 0.073805
8.20274 8.68080 5.07111 -0.092367 -0.126205 0.075331
8.99151 10.91165 6.23180 -0.016738 -0.130706 0.005435
7.74274 10.55343 7.41936 0.019282 0.025560 0.040618
10.39577 11.21504 8.08742 -0.026033 0.005656 0.013501
9.40405 10.21848 9.15248 -0.016370 0.008760 0.056516
11.81381 9.31882 7.80677 -0.069457 -0.038409 0.008524
10.66411 8.31243 8.69741 -0.023768 -0.074929 0.131485
10.46645 7.36862 6.42809 -0.072185 0.028356 0.091568
10.70723 8.96398 5.71703 -0.112068 -0.059021 0.037995
8.79912 9.36791 4.43494 -0.051740 -0.055608 0.132021
7.15634 8.99405 4.94880 -0.081732 -0.038867 0.099277
8.33066 7.67741 4.63794 -0.097141 -0.033723 0.118869
5.94712 5.62730 7.22804 0.051872 0.186634 -0.029148
5.38085 7.51405 9.62326 0.491540 0.526606 -0.476059
8.07695 6.53416 10.40654 0.000989 -0.040391 -0.055739
5.38855 7.93905 6.12858 -0.576012 -0.105994 0.081807
4.83929 7.91023 7.58188 -0.008735 0.085268 0.000941
6.82702 5.57379 7.65638 0.170634 0.116800 0.002220
5.78474 8.19981 9.02626 -0.077208 -0.362642 0.255058
8.60788 7.00321 9.73731 0.176350 0.145254 -0.166448
4.64091 7.58396 6.66146 0.386678 0.068178 -0.452554
-----------------------------------------------------------------------------------
total drift: 0.024711 -0.001385 0.013161
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -144.2057476194 eV
energy without entropy= -144.2208600318 energy(sigma->0) = -144.21078509
d Force = 0.1398598E+00[ 0.122E+00, 0.157E+00] d Energy = 0.1406002E+00-0.740E-03
d Force =-0.5405530E+02[-0.545E+02,-0.536E+02] d Ewald =-0.5404983E+02-0.547E-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= 52.4537
eigenvalue spectrum of G is505.5553167.6024 43.1456 22.5823 22.5823 13.3377 7.2447 2.1111 0.6186 0.6186
0.2472 0.4525 0.2475 0.2475 0.2117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 1) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) : 0.6213126E-01 (-0.7535697E+01)
number of electron 78.0000059 magnetization
augmentation part 10.8950785 magnetization
free energy = -0.144143618965E+03 energy without entropy= -0.144163457929E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 2) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.1884556E+00 (-0.2135110E+00)
number of electron 78.0000058 magnetization
augmentation part 10.9162170 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8168
0.8168
free energy = -0.144332074538E+03 energy without entropy= -0.144352067056E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 3) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) : 0.9897560E-02 (-0.7569640E-02)
number of electron 78.0000058 magnetization
augmentation part 10.9054560 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1787
1.1787 1.1787
free energy = -0.144322176979E+03 energy without entropy= -0.144344584404E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 4) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.4632206E-03 (-0.2528538E-02)
number of electron 78.0000058 magnetization
augmentation part 10.8958761 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3567
2.0337 1.0182 1.0182
free energy = -0.144321713758E+03 energy without entropy= -0.144350719856E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 5) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.1696438E-03 (-0.1312843E-02)
number of electron 78.0000058 magnetization
augmentation part 10.8982768 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2103
2.1144 1.0386 1.0386 0.6494
free energy = -0.144321883402E+03 energy without entropy= -0.144359511555E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 6) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) : 0.4677409E-03 (-0.2295531E-03)
number of electron 78.0000058 magnetization
augmentation part 10.8987673 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0922
2.1258 1.0421 1.0421 0.6255 0.6255
free energy = -0.144321415661E+03 energy without entropy= -0.144361159052E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 7) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.5845610E-03 (-0.6526731E-04)
number of electron 78.0000058 magnetization
augmentation part 10.8983902 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0751
2.0864 1.0410 1.0410 0.9233 0.9233 0.4353
free energy = -0.144320831100E+03 energy without entropy= -0.144361938342E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 8) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.4480447E-03 (-0.3621222E-04)
number of electron 78.0000058 magnetization
augmentation part 10.8987227 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1516
1.8950 1.3807 1.3807 1.0715 1.0715 0.8808 0.3811
free energy = -0.144320383055E+03 energy without entropy= -0.144362153965E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 9) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.6273041E-05 (-0.2428346E-03)
number of electron 78.0000058 magnetization
augmentation part 10.8971205 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0587
2.2144 1.0032 1.0032 1.0266 1.0266 0.9103 0.9103 0.3753
free energy = -0.144320376782E+03 energy without entropy= -0.144360813067E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 10) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.3163545E-03 (-0.8855850E-03)
number of electron 78.0000058 magnetization
augmentation part 10.8991023 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1248
2.3257 1.3819 1.3819 0.8437 0.8437 1.1595 0.9653 0.8609 0.3608
free energy = -0.144320693137E+03 energy without entropy= -0.144362217457E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 11) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) : 0.4482137E-03 (-0.5594744E-04)
number of electron 78.0000058 magnetization
augmentation part 10.8984000 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0623
2.3325 1.3830 1.3830 1.0781 1.0781 0.8156 0.8156 0.6875 0.6875 0.3621
free energy = -0.144320244923E+03 energy without entropy= -0.144361908573E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 12) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.1884906E-05 (-0.3478950E-04)
number of electron 78.0000058 magnetization
augmentation part 10.8981018 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1096
2.2128 1.6442 1.6442 1.0772 1.0772 0.9379 0.9379 0.8521 0.7303 0.7303
0.3619
free energy = -0.144320246808E+03 energy without entropy= -0.144361621490E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 13) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.1374396E-03 (-0.9970279E-05)
number of electron 78.0000058 magnetization
augmentation part 10.8981863 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1765
2.5000 2.5000 1.3172 1.3172 0.7456 0.7456 1.0222 1.0222 0.8911 0.8475
0.8475 0.3618
free energy = -0.144320384248E+03 energy without entropy= -0.144361714254E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 14) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.8017523E-04 (-0.2651250E-05)
number of electron 78.0000058 magnetization
augmentation part 10.8980605 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1914
2.6965 2.4603 1.3961 1.3961 0.7447 0.7447 1.0338 1.0338 0.9771 0.9771
0.8331 0.8331 0.3618
free energy = -0.144320464423E+03 energy without entropy= -0.144361635111E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 15) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.6291162E-04 (-0.1388680E-05)
number of electron 78.0000058 magnetization
augmentation part 10.8979525 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2445
3.1359 2.5353 1.5895 1.5895 1.1502 1.1502 0.7490 0.7490 1.0366 1.0366
0.7736 0.7736 0.7918 0.3617
free energy = -0.144320527334E+03 energy without entropy= -0.144361736316E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 16) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.8576716E-04 (-0.1757796E-05)
number of electron 78.0000058 magnetization
augmentation part 10.8979795 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2810
3.6879 2.4539 1.8170 1.8170 1.1464 1.1464 0.7495 0.7495 0.8009 0.8009
0.9706 0.9706 0.8712 0.8712 0.3617
free energy = -0.144320613102E+03 energy without entropy= -0.144361839286E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 17) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.3490921E-04 (-0.2231418E-06)
number of electron 78.0000058 magnetization
augmentation part 10.8980019 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3659
4.3628 2.6670 2.2129 0.7492 0.7492 1.4613 1.2415 1.2415 1.2612 1.2612
0.8051 0.8051 0.9750 0.8500 0.8500 0.3617
free energy = -0.144320648011E+03 energy without entropy= -0.144361892630E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 18) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.3357495E-04 (-0.3924952E-06)
number of electron 78.0000058 magnetization
augmentation part 10.8980512 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4573
5.6542 2.6478 2.1869 2.1869 1.1779 1.1779 0.7487 0.7487 1.3509 1.2971
0.7973 0.7973 0.9567 0.9567 0.8636 0.8636 0.3617
free energy = -0.144320681586E+03 energy without entropy= -0.144361971631E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 19) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.1568414E-04 (-0.3395482E-06)
number of electron 78.0000058 magnetization
augmentation part 10.8980156 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5146
6.4676 3.0503 2.3011 1.8950 1.8950 1.2177 1.2177 0.7488 0.7488 0.3617
1.0627 1.0627 1.1123 0.7982 0.7982 0.9158 0.8046 0.8046
free energy = -0.144320697270E+03 energy without entropy= -0.144361932631E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 20) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.8329172E-05 (-0.8147194E-07)
number of electron 78.0000058 magnetization
augmentation part 10.8980156 magnetization
free energy = -0.144320705599E+03 energy without entropy= -0.144361937351E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-111.3918 2 -59.7557 3 -58.7449 4 -58.3882 5 -58.2999
6 -58.7236 7 -58.8402 8 -41.8641 9 -41.9351 10 -41.5090
11 -41.4588 12 -41.4968 13 -41.2414 14 -41.9126 15 -41.8584
16 -42.0522 17 -42.1339 18 -42.0341 19 -43.6380 20 -44.0062
21 -43.8977 22 -43.8600 23 -43.1388 24 -79.6642 25 -79.9629
26 -79.5098 27 -79.7309
E-fermi : -6.1724 XC(G=0): -0.9684 alpha+bet : -0.5049
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.2555 2.00000
2 -26.2291 2.00000
3 -25.8070 2.00000
4 -25.7869 2.00000
5 -25.7600 2.00000
6 -24.4203 2.00000
7 -23.7559 2.00000
8 -23.0567 2.00000
9 -22.8925 2.00000
10 -21.1205 2.00000
11 -18.6421 2.00000
12 -17.6878 2.00000
13 -16.3037 2.00000
14 -13.9248 2.00000
15 -13.6010 2.00000
16 -12.5882 2.00000
17 -12.1525 2.00000
18 -11.7255 2.00000
19 -11.5457 2.00000
20 -11.0760 2.00000
21 -10.6623 2.00000
22 -10.4540 2.00000
23 -10.4164 2.00000
24 -10.0350 2.00000
25 -9.2820 2.00000
26 -9.0033 2.00000
27 -8.8176 2.00000
28 -8.4572 2.00000
29 -8.3963 2.00000
30 -8.1818 2.00000
31 -7.9642 2.00000
32 -7.7216 2.00000
33 -7.4772 2.00000
34 -7.2720 2.00000
35 -7.0480 2.00000
36 -6.6721 2.00233
37 -6.4251 2.07047
38 -6.3808 2.05792
39 -6.2992 1.86928
40 -2.5484 -0.00000
41 -0.6861 0.00000
42 -0.5240 0.00000
43 -0.4357 0.00000
44 -0.1330 0.00000
45 0.3233 0.00000
46 0.4165 0.00000
47 0.4948 0.00000
48 0.5776 0.00000
49 0.6660 0.00000
50 0.6773 0.00000
51 0.8303 0.00000
52 0.9176 0.00000
53 1.1087 0.00000
54 1.1249 0.00000
55 1.2018 0.00000
56 1.2287 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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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-0.006 -25.368 -0.013 0.027 0.016 0.003 7.746 0.006
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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 7.73819 7.73819 7.73819
Ewald 2755.47411 1143.22643 1459.44333 788.50523 -306.94436 242.50500
Hartree 3997.92941 2612.12373 2770.31626 670.53912 -260.98500 197.42964
E(xc) -329.73404 -330.34040 -329.64865 0.30753 -0.18533 0.12795
Local -7681.70813 -4709.80239 -5156.52019 -1438.07757 547.44322 -454.92618
n-local -102.94669 -103.50073 -100.56556 1.68269 -1.20147 0.47317
augment 207.87441 209.54010 207.12541 -1.76364 1.77307 0.90603
Kinetic 1139.31546 1164.76731 1135.57320 -22.95064 22.29708 16.26390
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.0572806 -6.2477644 -6.5380216 -1.7572664 2.1972285 2.7794915
in kB -2.8755075 -2.9659338 -3.1037245 -0.8342081 1.0430666 1.3194780
external PRESSURE = -2.9817219 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
-----------------------------------------------------------------------------------------------
-.906E+01 0.860E+02 -.121E+02 0.111E+02 -.859E+02 0.103E+02 -.171E+01 -.159E+00 0.171E+01 0.690E-02 0.154E-02 0.961E-02
0.457E+01 -.146E+02 0.112E+03 -.387E+01 0.152E+02 -.112E+03 -.756E+00 -.690E+00 0.285E+00 0.404E-03 -.243E-04 0.653E-03
0.457E+02 -.241E+03 0.396E+02 -.455E+02 0.241E+03 -.388E+02 0.417E-01 -.638E+00 -.743E+00 0.160E-03 0.615E-04 0.612E-03
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-.238E+03 -.149E+02 -.794E+02 0.239E+03 0.147E+02 0.804E+02 -.582E+00 -.217E-01 -.844E+00 -.344E-03 -.384E-03 0.704E-03
-.204E+03 0.762E+02 0.128E+03 0.205E+03 -.767E+02 -.127E+03 -.813E+00 0.616E+00 -.712E+00 0.873E-04 -.269E-03 0.647E-03
0.389E+02 -.126E+02 0.243E+03 -.389E+02 0.123E+02 -.243E+03 0.107E-02 0.309E+00 0.316E+00 0.267E-03 0.406E-04 -.186E-04
-.129E+02 -.818E+02 0.581E+02 0.141E+02 0.850E+02 -.621E+02 -.129E+01 -.329E+01 0.400E+01 0.351E-04 0.723E-04 0.511E-04
0.617E+02 -.699E+02 -.148E+02 -.669E+02 0.718E+02 0.167E+02 0.499E+01 -.186E+01 -.182E+01 0.614E-04 0.272E-04 0.126E-03
-.477E+02 -.846E+02 -.115E+02 0.504E+02 0.893E+02 0.113E+02 -.281E+01 -.472E+01 0.250E+00 -.242E-04 -.184E-04 0.580E-04
0.505E+01 -.377E+02 -.832E+02 -.720E+01 0.375E+02 0.884E+02 0.215E+01 0.201E+00 -.515E+01 -.362E-04 -.180E-03 0.108E-03
-.947E+02 -.194E+02 -.454E+01 0.100E+03 0.208E+02 0.418E+01 -.538E+01 -.135E+01 0.360E+00 -.542E-04 -.328E-04 0.884E-04
-.483E+02 0.360E+02 -.628E+02 0.479E+02 -.396E+02 0.670E+02 0.384E+00 0.365E+01 -.418E+01 -.271E-03 -.202E-03 0.235E-03
-.532E+02 0.760E+02 0.302E+02 0.544E+02 -.816E+02 -.309E+02 -.126E+01 0.543E+01 0.734E+00 0.958E-06 -.428E-04 0.164E-03
-.651E+02 -.236E+02 0.733E+02 0.673E+02 0.260E+02 -.773E+02 -.229E+01 -.246E+01 0.406E+01 0.381E-04 0.241E-05 0.388E-04
-.276E+02 -.428E+02 0.792E+02 0.303E+02 0.459E+02 -.822E+02 -.285E+01 -.326E+01 0.306E+01 0.662E-04 0.490E-04 -.397E-04
0.627E+02 -.279E+02 0.540E+02 -.679E+02 0.295E+02 -.547E+02 0.516E+01 -.163E+01 0.792E+00 0.730E-04 0.687E-04 -.428E-04
-.581E+01 0.578E+02 0.705E+02 0.638E+01 -.629E+02 -.726E+02 -.646E+00 0.505E+01 0.227E+01 0.883E-04 -.728E-05 -.298E-04
0.978E+02 0.515E+02 0.480E+02 -.105E+03 -.509E+02 -.514E+02 0.728E+01 -.497E+00 0.337E+01 -.443E-03 -.401E-04 -.134E-03
0.755E+02 0.519E+02 -.925E+02 -.780E+02 -.561E+02 0.964E+02 0.299E+01 0.491E+01 -.459E+01 0.265E-03 0.117E-03 0.188E-03
0.327E+02 0.641E+02 -.112E+03 -.371E+02 -.680E+02 0.117E+03 0.439E+01 0.385E+01 -.564E+01 0.888E-03 0.718E-03 -.834E-03
-.158E+02 -.357E+02 0.819E+02 0.206E+02 0.384E+02 -.861E+02 -.550E+01 -.293E+01 0.447E+01 0.435E-03 0.283E-03 -.322E-03
0.501E+02 -.299E+02 -.509E+02 -.487E+02 0.324E+02 0.580E+02 -.142E+01 -.241E+01 -.709E+01 0.134E-03 0.281E-03 0.705E-03
0.738E+02 0.459E+03 0.603E+02 -.471E+02 -.483E+03 -.490E+02 -.266E+02 0.247E+02 -.114E+02 0.146E-02 0.792E-03 0.131E-02
0.313E+03 -.193E+03 -.241E+03 -.315E+03 0.227E+03 0.230E+03 0.112E+01 -.345E+02 0.115E+02 0.187E-02 0.228E-03 0.164E-02
-.236E+03 0.134E+03 -.366E+03 0.272E+03 -.121E+03 0.359E+03 -.358E+02 -.130E+02 0.632E+01 0.524E-03 0.398E-03 0.756E-04
0.319E+03 0.390E+02 0.161E+03 -.355E+03 -.642E+02 -.173E+03 0.366E+02 0.253E+02 0.113E+02 -.484E-03 -.996E-04 0.217E-03
-----------------------------------------------------------------------------------------------
0.251E+02 -.523E+00 -.120E+02 0.568E-13 -.142E-12 0.171E-12 -.251E+02 0.512E+00 0.120E+02 0.120E-01 0.307E-02 0.163E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.53719 7.43040 8.11394 0.288176 0.022793 -0.089162
8.72091 8.78321 6.52256 -0.051413 -0.068822 -0.029732
8.71731 10.21978 7.07530 0.184752 -0.091979 0.070420
9.83001 10.26670 8.15240 -0.038033 0.102986 -0.022600
10.74376 9.03966 7.88689 -0.096431 -0.222571 0.159330
10.21533 8.42139 6.58605 -0.065955 0.200514 0.097530
8.18338 8.66567 5.09460 -0.057325 0.032694 0.091400
8.99163 10.88733 6.23294 -0.043305 -0.106907 0.004997
7.74263 10.56772 7.43123 -0.141892 0.051858 0.079688
10.39089 11.21278 8.09091 -0.075129 -0.050807 0.019698
9.39863 10.22026 9.16103 0.003531 -0.011368 0.067657
11.80334 9.31260 7.80442 0.036219 0.011679 -0.001240
10.65951 8.31100 8.71194 0.014499 0.095240 -0.049498
10.44738 7.36031 6.44863 -0.010914 -0.170464 0.064719
10.67985 8.95200 5.72521 -0.110011 -0.101329 0.041951
8.78982 9.35485 4.46763 -0.096565 -0.104220 0.130682
7.13873 8.98378 4.96062 -0.056692 -0.047363 0.127411
8.31022 7.66505 4.66099 -0.078520 -0.103062 0.093250
5.97282 5.67319 7.24672 -0.019360 0.112719 -0.061674
5.44848 7.52524 9.58523 0.516029 0.731073 -0.617898
8.08783 6.54325 10.37810 -0.008860 -0.082365 0.013691
5.34831 7.96909 6.09099 -0.717336 -0.214995 0.209979
4.83677 7.90432 7.55214 -0.004759 0.129351 0.043125
6.85909 5.58820 7.65680 0.112284 0.112869 -0.080347
5.83264 8.21494 8.96998 -0.238881 -0.543423 0.520720
8.64082 7.00204 9.72188 0.186291 0.220630 -0.260881
4.62218 7.58107 6.63883 0.569600 0.095267 -0.623215
-----------------------------------------------------------------------------------
total drift: -0.003034 -0.007408 -0.003571
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -144.3207055990 eV
energy without entropy= -144.3619373507 energy(sigma->0) = -144.33444952
d Force = 0.1188090E+00[ 0.960E-01, 0.142E+00] d Energy = 0.1149580E+00 0.385E-02
d Force =-0.6142930E+02[-0.620E+02,-0.608E+02] d Ewald =-0.6142303E+02-0.628E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.187E+00 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 38.3793
eigenvalue spectrum of G is450.1168 54.9499 19.6446 19.6446 14.5056 11.3665 2.2156 0.4716 0.4716 0.5181
0.5181 0.1009 0.1863 0.5317 0.4468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 1) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) : 0.5195811E-01 (-0.6038982E+01)
number of electron 78.0000064 magnetization
augmentation part 10.8929333 magnetization
free energy = -0.144268739156E+03 energy without entropy= -0.144308505327E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 2) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.1506236E+00 (-0.1769365E+00)
number of electron 78.0000064 magnetization
augmentation part 10.9134725 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8087
0.8087
free energy = -0.144419362739E+03 energy without entropy= -0.144449576975E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 3) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) : 0.1018362E-01 (-0.7197340E-02)
number of electron 78.0000064 magnetization
augmentation part 10.9040590 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1048
1.1048 1.1048
free energy = -0.144409179122E+03 energy without entropy= -0.144448481677E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 4) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.1603364E-02 (-0.5446076E-02)
number of electron 78.0000064 magnetization
augmentation part 10.8929970 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9283
1.1326 1.1326 0.5196
free energy = -0.144410782486E+03 energy without entropy= -0.144451169886E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 5) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) : 0.1768676E-02 (-0.4934130E-02)
number of electron 78.0000063 magnetization
augmentation part 10.8975790 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0492
1.9652 0.9355 0.9355 0.3605
free energy = -0.144409013809E+03 energy without entropy= -0.144449093787E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 6) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.1317151E-02 (-0.5213918E-03)
number of electron 78.0000063 magnetization
augmentation part 10.8977043 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0836
2.2474 1.0378 1.0378 0.7122 0.3826
free energy = -0.144410330961E+03 energy without entropy= -0.144451709074E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 7) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.2067402E-03 (-0.4958175E-04)
number of electron 78.0000063 magnetization
augmentation part 10.8981507 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0720
2.3231 1.1048 1.1048 0.3796 0.8749 0.6447
free energy = -0.144410537701E+03 energy without entropy= -0.144451468344E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 8) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.5914356E-04 (-0.2995436E-04)
number of electron 78.0000064 magnetization
augmentation part 10.8977200 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1330
2.4725 1.6760 1.0675 0.8896 0.8896 0.3782 0.5579
free energy = -0.144410596845E+03 energy without entropy= -0.144451802144E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 9) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) :-0.4705408E-04 (-0.8249728E-05)
number of electron 78.0000063 magnetization
augmentation part 10.8976504 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1517
2.5516 1.8244 1.1280 1.0117 1.0117 0.7715 0.3775 0.5370
free energy = -0.144410643899E+03 energy without entropy= -0.144451727849E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 10) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.2794727E-04 (-0.1424596E-05)
number of electron 78.0000063 magnetization
augmentation part 10.8976514 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1861
2.5985 2.1017 1.2343 1.2343 0.9152 0.9152 0.7593 0.3775 0.5392
free energy = -0.144410671846E+03 energy without entropy= -0.144451783373E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 11) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.3803207E-04 (-0.8169956E-06)
number of electron 78.0000063 magnetization
augmentation part 10.8976364 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2823
2.8065 2.4039 1.4769 1.4769 1.0003 1.0003 0.9453 0.7991 0.3776 0.5359
free energy = -0.144410709878E+03 energy without entropy= -0.144451817556E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 12) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.3964418E-04 (-0.4337952E-06)
number of electron 78.0000063 magnetization
augmentation part 10.8975942 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2954
2.9526 2.5693 1.7870 1.3507 0.9814 0.9814 0.9691 0.9691 0.7764 0.3776
0.5354
free energy = -0.144410749522E+03 energy without entropy= -0.144451869792E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 13) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.1984053E-04 (-0.1548680E-06)
number of electron 78.0000063 magnetization
augmentation part 10.8976022 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4258
4.0478 2.5733 1.8407 1.8407 0.3776 0.9954 0.9954 1.1107 1.1107 0.8884
0.7931 0.5355
free energy = -0.144410769363E+03 energy without entropy= -0.144451887220E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 14) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.1858506E-04 (-0.1568831E-06)
number of electron 78.0000063 magnetization
augmentation part 10.8976041 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4979
4.9929 2.6326 2.2770 1.7371 0.3776 1.2844 0.5355 0.9769 0.9769 1.0006
1.0006 0.7821 0.8984
free energy = -0.144410787948E+03 energy without entropy= -0.144451907251E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 15) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.7187129E-05 (-0.5076451E-07)
number of electron 78.0000063 magnetization
augmentation part 10.8976041 magnetization
free energy = -0.144410795135E+03 energy without entropy= -0.144451915128E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-111.3862 2 -59.6801 3 -58.7317 4 -58.3796 5 -58.2923
6 -58.7073 7 -58.8271 8 -41.8331 9 -41.8658 10 -41.5303
11 -41.4386 12 -41.4570 13 -41.2970 14 -41.8395 15 -41.8452
16 -42.0354 17 -42.1317 18 -42.0018 19 -43.6219 20 -44.0385
21 -43.8887 22 -43.8795 23 -43.1550 24 -79.6819 25 -80.0012
26 -79.5435 27 -79.7608
E-fermi : -6.2028 XC(G=0): -0.9584 alpha+bet : -0.5049
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.2789 2.00000
2 -26.2533 2.00000
3 -25.8117 2.00000
4 -25.7926 2.00000
5 -25.7650 2.00000
6 -24.4350 2.00000
7 -23.8066 2.00000
8 -23.0659 2.00000
9 -22.8915 2.00000
10 -21.1213 2.00000
11 -18.6368 2.00000
12 -17.6725 2.00000
13 -16.2816 2.00000
14 -13.9136 2.00000
15 -13.6567 2.00000
16 -12.5759 2.00000
17 -12.1612 2.00000
18 -11.6976 2.00000
19 -11.5388 2.00000
20 -11.1038 2.00000
21 -10.6781 2.00000
22 -10.4363 2.00000
23 -10.4280 2.00000
24 -10.0174 2.00000
25 -9.3402 2.00000
26 -9.0052 2.00000
27 -8.8239 2.00000
28 -8.4370 2.00000
29 -8.3774 2.00000
30 -8.1397 2.00000
31 -7.9530 2.00000
32 -7.7530 2.00000
33 -7.5012 2.00000
34 -7.2980 2.00000
35 -7.1033 2.00000
36 -6.7114 2.00191
37 -6.4656 2.06874
38 -6.4157 2.06120
39 -6.3293 1.86815
40 -2.3554 -0.00000
41 -0.6650 0.00000
42 -0.5087 0.00000
43 -0.4201 0.00000
44 -0.1008 0.00000
45 0.3386 0.00000
46 0.4236 0.00000
47 0.5045 0.00000
48 0.5776 0.00000
49 0.6697 0.00000
50 0.6928 0.00000
51 0.8298 0.00000
52 0.9207 0.00000
53 1.1214 0.00000
54 1.1482 0.00000
55 1.2210 0.00000
56 1.2417 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-25.392 -0.006 -0.033 -0.022 -0.010 7.757 0.003 0.015
-0.006 -25.361 -0.016 0.027 0.021 0.003 7.743 0.007
-0.033 -0.016 -25.362 0.003 0.007 0.015 0.007 7.743
-0.022 0.027 0.003 -25.367 -0.006 0.010 -0.013 -0.001
-0.010 0.021 0.007 -0.006 -25.396 0.004 -0.010 -0.003
7.757 0.003 0.015 0.010 0.004 2.331 -0.001 -0.007
0.003 7.743 0.007 -0.013 -0.010 -0.001 2.337 -0.003
0.015 0.007 7.743 -0.001 -0.003 -0.007 -0.003 2.337
0.010 -0.013 -0.001 7.746 0.003 -0.005 0.006 -0.000
0.004 -0.010 -0.003 0.003 7.759 -0.001 0.004 0.001
0.002 -0.003 0.001 -0.001 -0.000 -0.004 0.002 -0.002
-0.006 0.007 -0.004 0.002 0.001 0.007 -0.005 0.004
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0.003 -0.000 0.001 -0.001 -0.001 -0.002 0.003 -0.002
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0.004 -0.001 0.002 -0.001 -0.002 -0.003 0.005 -0.004
total augmentation occupancy for first ion, spin component: 1
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0.011 0.001 -0.003 -0.000 -0.006 0.092 0.003 -0.007 0.007 -0.045 0.034 -0.003 -0.195 -0.263 0.053 0.069
0.001 0.010 -0.005 -0.001 -0.001 0.003 0.082 -0.018 -0.004 -0.016 -0.041 0.004 -0.114 -0.029 -0.266 0.032
-0.003 -0.005 0.010 0.005 0.002 -0.007 -0.018 0.068 0.030 0.012 0.018 -0.003 0.116 0.178 0.277 -0.034
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0.004 -0.004 0.003 0.000 0.000 0.034 -0.041 0.018 -0.007 -0.000 1.704 0.081 -0.068 0.052 0.009 0.068
0.004 -0.003 0.002 0.001 -0.000 -0.003 0.004 -0.003 0.006 0.001 0.081 0.012 -0.048 0.064 -0.028 0.018
-0.041 -0.065 0.034 -0.094 0.079 -0.195 -0.114 0.116 -0.279 0.266 -0.068 -0.048 3.450 -0.159 0.163 -1.102
-0.092 -0.001 0.034 0.101 0.067 -0.263 -0.029 0.178 0.230 0.205 0.052 0.064 -0.159 3.525 0.139 0.020
0.019 -0.093 0.079 0.068 0.006 0.053 -0.266 0.277 0.296 -0.036 0.009 -0.028 0.163 0.139 3.438 -0.023
0.026 0.037 -0.023 0.057 -0.051 0.069 0.032 -0.034 0.081 -0.090 0.068 0.018 -1.102 0.020 -0.023 0.378
0.057 0.001 -0.022 -0.062 -0.041 0.081 0.013 -0.056 -0.072 -0.067 -0.074 -0.023 0.020 -1.082 -0.088 -0.001
-0.011 0.057 -0.049 -0.045 -0.003 -0.019 0.080 -0.087 -0.101 0.007 0.022 0.009 -0.023 -0.088 -1.112 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 7.73819 7.73819 7.73819
Ewald 2776.68631 1178.90121 1459.55837 803.29476 -328.95540 253.99812
Hartree 4018.65313 2645.78332 2772.12579 679.61047 -272.91486 211.02967
E(xc) -329.82396 -330.41828 -329.75544 0.31767 -0.21682 0.12018
Local -7724.22021 -4779.62020 -5158.45335 -1462.05559 580.57671 -479.95971
n-local -102.59933 -103.18263 -100.09179 1.79282 -1.56091 0.42004
augment 207.90797 209.58417 207.08404 -1.79349 1.90599 0.95924
Kinetic 1140.03762 1165.09204 1135.80919 -22.58309 23.10195 15.94988
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.6202665 -6.1221872 -5.9849863 -1.4164481 1.9366704 2.5174226
in kB -2.6680485 -2.9063199 -2.8411880 -0.6724151 0.9193747 1.1950688
external PRESSURE = -2.8051854 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
-----------------------------------------------------------------------------------------------
-.579E+01 0.986E+02 -.177E+02 0.755E+01 -.983E+02 0.159E+02 -.158E+01 -.251E+00 0.163E+01 0.255E-03 0.159E-03 -.645E-03
0.299E+01 -.204E+02 0.117E+03 -.229E+01 0.210E+02 -.117E+03 -.649E+00 -.661E+00 0.322E+00 0.181E-03 0.171E-03 -.207E-03
0.457E+02 -.244E+03 0.406E+02 -.457E+02 0.244E+03 -.399E+02 -.515E-01 -.592E+00 -.727E+00 -.898E-05 0.175E-03 -.156E-03
-.989E+02 -.205E+03 -.120E+03 0.994E+02 0.205E+03 0.121E+03 -.546E+00 -.112E+00 -.501E+00 0.400E-04 0.155E-03 -.192E-04
-.242E+03 -.170E+02 -.794E+02 0.242E+03 0.169E+02 0.804E+02 -.501E+00 0.132E+00 -.937E+00 0.598E-04 0.455E-04 -.122E-03
-.208E+03 0.748E+02 0.130E+03 0.208E+03 -.753E+02 -.130E+03 -.822E+00 0.360E+00 -.643E+00 0.166E-04 0.187E-03 -.113E-03
0.399E+02 -.135E+02 0.246E+03 -.399E+02 0.132E+02 -.246E+03 -.189E-01 0.232E+00 0.303E+00 0.108E-03 0.153E-03 0.559E-04
-.133E+02 -.816E+02 0.590E+02 0.145E+02 0.847E+02 -.631E+02 -.130E+01 -.322E+01 0.406E+01 -.101E-04 -.207E-04 0.414E-05
0.614E+02 -.711E+02 -.146E+02 -.663E+02 0.730E+02 0.165E+02 0.490E+01 -.193E+01 -.178E+01 -.189E-04 0.498E-04 -.114E-05
-.481E+02 -.850E+02 -.114E+02 0.509E+02 0.898E+02 0.111E+02 -.283E+01 -.475E+01 0.263E+00 -.286E-04 -.170E-04 -.792E-05
0.478E+01 -.384E+02 -.836E+02 -.687E+01 0.382E+02 0.887E+02 0.212E+01 0.195E+00 -.512E+01 -.177E-04 0.390E-04 0.133E-04
-.949E+02 -.197E+02 -.388E+01 0.100E+03 0.210E+02 0.350E+01 -.531E+01 -.135E+01 0.415E+00 -.605E-04 0.841E-05 -.107E-04
-.495E+02 0.353E+02 -.635E+02 0.491E+02 -.390E+02 0.679E+02 0.355E+00 0.368E+01 -.427E+01 0.965E-05 0.398E-04 -.303E-04
-.539E+02 0.760E+02 0.305E+02 0.551E+02 -.813E+02 -.311E+02 -.123E+01 0.533E+01 0.695E+00 -.210E-04 0.851E-04 -.734E-06
-.652E+02 -.235E+02 0.743E+02 0.674E+02 0.259E+02 -.785E+02 -.227E+01 -.246E+01 0.416E+01 -.674E-04 0.251E-05 0.654E-04
-.279E+02 -.429E+02 0.798E+02 0.308E+02 0.461E+02 -.827E+02 -.291E+01 -.327E+01 0.303E+01 0.166E-05 0.175E-04 0.449E-04
0.627E+02 -.282E+02 0.548E+02 -.680E+02 0.298E+02 -.555E+02 0.515E+01 -.164E+01 0.839E+00 0.181E-04 0.308E-04 0.988E-05
-.566E+01 0.578E+02 0.712E+02 0.621E+01 -.628E+02 -.733E+02 -.636E+00 0.502E+01 0.226E+01 0.893E-05 0.303E-04 0.141E-04
0.987E+02 0.501E+02 0.460E+02 -.106E+03 -.494E+02 -.493E+02 0.724E+01 -.663E+00 0.320E+01 0.562E-04 -.158E-04 -.169E-05
0.753E+02 0.514E+02 -.935E+02 -.777E+02 -.556E+02 0.975E+02 0.289E+01 0.489E+01 -.464E+01 -.777E-04 -.564E-04 0.109E-03
0.345E+02 0.637E+02 -.111E+03 -.388E+02 -.674E+02 0.117E+03 0.449E+01 0.373E+01 -.548E+01 -.727E-05 -.441E-04 0.761E-04
-.144E+02 -.374E+02 0.820E+02 0.191E+02 0.403E+02 -.864E+02 -.537E+01 -.312E+01 0.458E+01 0.482E-04 0.364E-04 -.391E-04
0.490E+02 -.289E+02 -.516E+02 -.475E+02 0.314E+02 0.586E+02 -.152E+01 -.237E+01 -.706E+01 -.189E-04 0.382E-04 0.207E-04
0.780E+02 0.462E+03 0.599E+02 -.517E+02 -.487E+03 -.493E+02 -.264E+02 0.255E+02 -.107E+02 -.157E-03 -.191E-03 -.135E-03
0.319E+03 -.196E+03 -.238E+03 -.322E+03 0.230E+03 0.226E+03 0.183E+01 -.345E+02 0.121E+02 -.270E-04 0.283E-03 -.155E-03
-.237E+03 0.139E+03 -.372E+03 0.274E+03 -.127E+03 0.366E+03 -.364E+02 -.123E+02 0.549E+01 0.448E-03 -.195E-03 0.315E-03
0.316E+03 0.419E+02 0.157E+03 -.352E+03 -.678E+02 -.168E+03 0.363E+02 0.260E+02 0.108E+02 -.172E-04 0.206E-04 -.324E-03
-----------------------------------------------------------------------------------------------
0.250E+02 -.201E+01 -.123E+02 0.000E+00 0.256E-12 0.199E-12 -.250E+02 0.199E+01 0.123E+02 0.713E-03 0.119E-02 -.124E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.58348 7.43916 8.10102 0.173476 -0.000969 -0.149208
8.70112 8.76976 6.54542 0.054653 0.008063 -0.021144
8.71246 10.21376 7.08729 -0.042223 0.001958 0.010102
9.82382 10.26671 8.15798 -0.020849 -0.055259 0.113321
10.73440 9.03248 7.89579 0.063410 0.062974 0.014882
10.20041 8.41675 6.59926 -0.054134 -0.124017 0.049243
8.16607 8.65499 5.11583 -0.026227 -0.049069 0.051634
8.99034 10.86564 6.23381 -0.045206 -0.090969 0.022704
7.73862 10.58040 7.44240 -0.018032 -0.016592 0.026744
10.38486 11.20938 8.09433 -0.030313 0.013452 0.009403
9.39455 10.22128 9.16981 0.024909 0.002099 0.016468
11.79650 9.30806 7.80235 -0.071942 -0.028737 0.025948
10.65648 8.31302 8.72174 -0.002103 -0.019702 0.069387
10.43183 7.34814 6.46656 -0.034643 0.019374 0.072301
10.65477 8.93939 5.73294 -0.040369 -0.048993 -0.001440
8.77983 9.34166 4.49660 -0.092683 -0.081327 0.072170
7.12329 8.97431 4.97369 -0.069687 -0.033438 0.143452
8.29196 7.65183 4.68175 -0.081947 -0.036588 0.116699
5.99285 5.71171 7.26063 0.085493 0.048170 -0.033223
5.50465 7.53906 9.55013 0.475565 0.779741 -0.627712
8.09796 6.55102 10.35423 0.135177 -0.014042 -0.083880
5.31146 7.99040 6.05638 -0.653853 -0.218834 0.214127
4.83385 7.90086 7.52742 0.013292 0.113180 -0.052684
6.88738 5.60444 7.65460 -0.041495 0.116032 -0.156038
5.87702 8.22762 8.92524 -0.330775 -0.571954 0.607474
8.67243 7.00337 9.70629 0.100490 0.120169 -0.029416
4.60706 7.58062 6.61446 0.530015 0.105278 -0.481314
-----------------------------------------------------------------------------------
total drift: -0.015971 -0.016596 0.005478
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -144.4107951349 eV
energy without entropy= -144.4519151277 energy(sigma->0) = -144.42450180
d Force = 0.8878993E-01[ 0.694E-01, 0.108E+00] d Energy = 0.9008954E-01-0.130E-02
d Force =-0.5700611E+02[-0.576E+02,-0.564E+02] d Ewald =-0.5700202E+02-0.409E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.165E+00 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 15.3858
eigenvalue spectrum of G is137.6390 42.9977 12.4858 12.4858 8.7171 8.7171 1.8777 1.8777 0.7566 0.7566
0.5249 0.5249 0.5117 0.5117 0.4027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 1) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) : 0.1183263E+00 (-0.4194443E+01)
number of electron 78.0000100 magnetization
augmentation part 10.9039983 magnetization
free energy = -0.144292461632E+03 energy without entropy= -0.144327746655E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 2) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.8781552E-01 (-0.1064318E+00)
number of electron 78.0000101 magnetization
augmentation part 10.9136586 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9338
0.9338
free energy = -0.144380277149E+03 energy without entropy= -0.144421540363E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 3) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) : 0.1963676E-02 (-0.3524188E-02)
number of electron 78.0000100 magnetization
augmentation part 10.9104512 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2751
1.2751 1.2751
free energy = -0.144378313473E+03 energy without entropy= -0.144419824782E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 4) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1284640E-02 (-0.1968442E-02)
number of electron 78.0000100 magnetization
augmentation part 10.9132854 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2248
1.9176 1.0996 0.6572
free energy = -0.144379598114E+03 energy without entropy= -0.144418536395E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 5) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) : 0.1275810E-03 (-0.8592926E-03)
number of electron 78.0000100 magnetization
augmentation part 10.9106140 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2327
2.3077 1.0312 1.0312 0.5605
free energy = -0.144379470533E+03 energy without entropy= -0.144420732057E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 6) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.4007257E-03 (-0.1014380E-03)
number of electron 78.0000100 magnetization
augmentation part 10.9100695 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2179
2.3497 1.2247 1.2247 0.6453 0.6453
free energy = -0.144379871258E+03 energy without entropy= -0.144420991036E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 7) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.3543476E-04 (-0.8021342E-05)
number of electron 78.0000100 magnetization
augmentation part 10.9100976 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2841
2.4725 1.5765 1.3358 0.8634 0.8634 0.5928
free energy = -0.144379906693E+03 energy without entropy= -0.144421007156E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 8) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.6447195E-04 (-0.6431600E-05)
number of electron 78.0000100 magnetization
augmentation part 10.9104494 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2952
2.5843 1.8963 0.6027 1.0236 1.0236 0.9682 0.9682
free energy = -0.144379971165E+03 energy without entropy= -0.144421050539E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 9) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.5547122E-04 (-0.8330392E-06)
number of electron 78.0000100 magnetization
augmentation part 10.9105067 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3106
2.5807 2.2023 1.2470 1.2470 0.6003 0.8956 0.8956 0.8167
free energy = -0.144380026636E+03 energy without entropy= -0.144421083130E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 10) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.6320565E-04 (-0.5196716E-06)
number of electron 78.0000100 magnetization
augmentation part 10.9105210 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3778
2.7674 2.4035 1.4379 1.4379 0.6005 0.8801 0.8801 0.9964 0.9964
free energy = -0.144380089842E+03 energy without entropy= -0.144421122356E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 11) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.6881688E-04 (-0.5357178E-06)
number of electron 78.0000100 magnetization
augmentation part 10.9105477 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4991
3.6660 2.5817 1.7005 1.2940 1.2940 0.6010 1.1793 0.9210 0.9210 0.8322
free energy = -0.144380158659E+03 energy without entropy= -0.144421177377E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 12) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.4984555E-04 (-0.4035220E-06)
number of electron 78.0000100 magnetization
augmentation part 10.9105337 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6200
4.7847 2.6217 2.0579 1.4900 1.4900 0.6009 1.0089 1.0089 0.8730 0.9421
0.9421
free energy = -0.144380208504E+03 energy without entropy= -0.144421223229E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 13) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.3055228E-04 (-0.2101025E-06)
number of electron 78.0000100 magnetization
augmentation part 10.9105315 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6760
5.7189 2.6810 2.2833 1.4981 1.4981 0.6009 1.0722 1.0722 0.9708 0.9708
0.8729 0.8729
free energy = -0.144380239057E+03 energy without entropy= -0.144421249642E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 14) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.1134400E-04 (-0.6238291E-07)
number of electron 78.0000100 magnetization
augmentation part 10.9105290 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6975
5.8077 2.7680 2.2843 1.6837 1.6837 1.3665 0.6009 1.0832 1.0832 0.9546
0.9546 0.8266 0.9706
free energy = -0.144380250401E+03 energy without entropy= -0.144421262020E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 15) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.1013587E-04 (-0.4854302E-07)
number of electron 78.0000100 magnetization
augmentation part 10.9105367 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7832
6.6548 3.1019 2.6064 2.1858 1.4934 1.4934 1.1058 1.1058 0.6009 0.9414
0.9414 1.0411 0.8695 0.8233
free energy = -0.144380260537E+03 energy without entropy= -0.144421274829E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 16) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.3226390E-05 (-0.1539393E-07)
number of electron 78.0000100 magnetization
augmentation part 10.9105367 magnetization
free energy = -0.144380263763E+03 energy without entropy= -0.144421279316E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-111.3545 2 -59.7400 3 -58.7426 4 -58.3838 5 -58.2971
6 -58.7289 7 -58.8389 8 -41.8940 9 -41.8931 10 -41.5183
11 -41.4878 12 -41.5146 13 -41.2931 14 -41.8906 15 -41.8656
16 -42.1117 17 -42.1494 18 -42.0339 19 -43.6541 20 -44.1981
21 -43.9149 22 -44.0974 23 -43.0898 24 -79.6660 25 -79.8853
26 -79.5534 27 -79.7241
E-fermi : -6.1571 XC(G=0): -0.9759 alpha+bet : -0.5049
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.2580 2.00000
2 -26.2057 2.00000
3 -25.7758 2.00000
4 -25.7549 2.00000
5 -25.7283 2.00000
6 -24.4792 2.00000
7 -23.8123 2.00000
8 -23.0885 2.00000
9 -22.9045 2.00000
10 -21.1443 2.00000
11 -18.6739 2.00000
12 -17.6967 2.00000
13 -16.3214 2.00000
14 -13.9539 2.00000
15 -13.6024 2.00000
16 -12.6058 2.00000
17 -12.2549 2.00000
18 -11.7389 2.00000
19 -11.5588 2.00000
20 -11.0941 2.00000
21 -10.7046 2.00000
22 -10.4643 2.00000
23 -10.4509 2.00000
24 -10.0353 2.00000
25 -9.2625 2.00000
26 -9.0026 2.00000
27 -8.7710 2.00000
28 -8.4735 2.00000
29 -8.4131 2.00000
30 -8.1663 2.00000
31 -7.9912 2.00000
32 -7.7364 2.00000
33 -7.4985 2.00000
34 -7.2716 2.00000
35 -7.0388 2.00000
36 -6.6568 2.00233
37 -6.4428 2.06134
38 -6.3915 2.07001
39 -6.2831 1.86632
40 -2.4753 -0.00000
41 -0.6309 0.00000
42 -0.4996 0.00000
43 -0.4039 0.00000
44 -0.0994 0.00000
45 0.3388 0.00000
46 0.4223 0.00000
47 0.4926 0.00000
48 0.5893 0.00000
49 0.6693 0.00000
50 0.6799 0.00000
51 0.8430 0.00000
52 0.9148 0.00000
53 1.1193 0.00000
54 1.1394 0.00000
55 1.2104 0.00000
56 1.2172 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-25.369 -0.005 -0.034 -0.016 -0.010 7.745 0.002 0.016
-0.005 -25.337 -0.012 0.028 0.015 0.002 7.729 0.005
-0.034 -0.012 -25.335 0.003 0.004 0.016 0.005 7.728
-0.016 0.028 0.003 -25.338 -0.005 0.008 -0.013 -0.001
-0.010 0.015 0.004 -0.005 -25.373 0.004 -0.007 -0.002
7.745 0.002 0.016 0.008 0.004 2.336 -0.001 -0.007
0.002 7.729 0.005 -0.013 -0.007 -0.001 2.342 -0.002
0.016 0.005 7.728 -0.001 -0.002 -0.007 -0.002 2.343
0.008 -0.013 -0.001 7.730 0.002 -0.004 0.006 0.000
0.004 -0.007 -0.002 0.002 7.746 -0.001 0.003 0.001
0.002 -0.002 0.001 -0.000 -0.000 -0.004 0.001 -0.002
-0.006 0.005 -0.004 0.001 0.000 0.008 -0.003 0.005
-0.002 -0.001 -0.001 -0.000 -0.002 0.001 0.003 -0.000
-0.000 0.003 -0.001 -0.001 0.000 0.003 -0.003 0.002
0.003 -0.000 0.001 -0.001 -0.002 -0.003 0.003 -0.002
-0.003 -0.002 -0.002 -0.001 -0.003 0.001 0.006 -0.001
-0.001 0.004 -0.001 -0.001 0.001 0.005 -0.005 0.003
0.004 -0.001 0.003 -0.001 -0.003 -0.004 0.005 -0.003
total augmentation occupancy for first ion, spin component: 1
2.001 0.001 -0.000 -0.000 -0.000 0.010 0.001 -0.003 -0.000 -0.006 0.003 0.004 -0.039 -0.088 0.016 0.025
0.001 2.001 -0.001 -0.000 -0.000 0.001 0.009 -0.004 -0.002 -0.001 -0.004 -0.002 -0.065 -0.004 -0.089 0.037
-0.000 -0.001 2.001 0.001 0.000 -0.003 -0.004 0.010 0.005 0.003 0.003 0.002 0.034 0.036 0.074 -0.023
-0.000 -0.000 0.001 2.002 -0.000 -0.000 -0.002 0.005 0.015 -0.001 0.001 0.001 -0.090 0.100 0.071 0.055
-0.000 -0.000 0.000 -0.000 2.001 -0.006 -0.001 0.003 -0.001 0.009 0.000 -0.000 0.077 0.068 0.013 -0.050
0.010 0.001 -0.003 -0.000 -0.006 0.088 0.005 -0.008 0.009 -0.044 0.032 -0.003 -0.195 -0.251 0.038 0.070
0.001 0.009 -0.004 -0.002 -0.001 0.005 0.080 -0.017 -0.006 -0.017 -0.033 0.005 -0.109 -0.041 -0.255 0.031
-0.003 -0.004 0.010 0.005 0.003 -0.008 -0.017 0.067 0.031 0.013 0.019 -0.003 0.117 0.188 0.266 -0.035
-0.000 -0.002 0.005 0.015 -0.001 0.009 -0.006 0.031 0.111 -0.000 -0.000 0.007 -0.271 0.224 0.312 0.078
-0.006 -0.001 0.003 -0.001 0.009 -0.044 -0.017 0.013 -0.000 0.077 0.001 0.000 0.267 0.208 -0.022 -0.090
0.003 -0.004 0.003 0.001 0.000 0.032 -0.033 0.019 -0.000 0.001 1.704 0.078 -0.090 0.074 0.015 0.079
0.004 -0.002 0.002 0.001 -0.000 -0.003 0.005 -0.003 0.007 0.000 0.078 0.012 -0.053 0.070 -0.027 0.019
-0.039 -0.065 0.034 -0.090 0.077 -0.195 -0.109 0.117 -0.271 0.267 -0.090 -0.053 3.357 -0.061 0.152 -1.070
-0.088 -0.004 0.036 0.100 0.068 -0.251 -0.041 0.188 0.224 0.208 0.074 0.070 -0.061 3.487 0.223 -0.018
0.016 -0.089 0.074 0.071 0.013 0.038 -0.255 0.266 0.312 -0.022 0.015 -0.027 0.152 0.223 3.370 -0.019
0.025 0.037 -0.023 0.055 -0.050 0.070 0.031 -0.035 0.078 -0.090 0.079 0.019 -1.070 -0.018 -0.019 0.367
0.055 0.002 -0.023 -0.061 -0.042 0.078 0.017 -0.060 -0.070 -0.068 -0.086 -0.025 -0.018 -1.070 -0.120 0.013
-0.009 0.055 -0.046 -0.047 -0.007 -0.015 0.077 -0.084 -0.106 0.002 0.019 0.009 -0.020 -0.119 -1.087 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 7.73819 7.73819 7.73819
Ewald 2766.84489 1148.35546 1474.04637 798.60099 -298.57231 248.58576
Hartree 4008.79381 2619.82047 2782.20158 677.19096 -252.86666 202.96773
E(xc) -330.00212 -330.62356 -329.91863 0.30834 -0.17507 0.12817
Local -7703.69218 -4722.54775 -5182.54781 -1454.05817 530.53130 -467.59621
n-local -103.40858 -104.00166 -100.67033 1.64818 -0.91248 0.87751
augment 207.95608 209.60623 207.12621 -1.79743 1.76467 0.89318
Kinetic 1140.79140 1166.33783 1136.68902 -22.88914 21.21729 16.31085
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.9785129 -5.3147930 -5.3354009 -0.9962827 0.9867472 2.1670010
in kB -2.3633957 -2.5230343 -2.5328173 -0.4729546 0.4684278 1.0287170
external PRESSURE = -2.4730824 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
-----------------------------------------------------------------------------------------------
-.590E+01 0.935E+02 -.999E+01 0.781E+01 -.930E+02 0.806E+01 -.179E+01 -.273E+00 0.167E+01 -.626E-03 0.181E-03 -.212E-03
0.346E+01 -.168E+02 0.114E+03 -.286E+01 0.174E+02 -.114E+03 -.791E+00 -.754E+00 0.462E+00 -.210E-04 -.118E-03 -.423E-04
0.460E+02 -.242E+03 0.389E+02 -.460E+02 0.242E+03 -.380E+02 -.474E-01 -.629E+00 -.813E+00 -.127E-03 0.448E-04 0.565E-05
-.975E+02 -.203E+03 -.120E+03 0.981E+02 0.203E+03 0.121E+03 -.483E+00 -.495E-01 -.702E+00 0.220E-04 -.191E-04 0.341E-04
-.239E+03 -.160E+02 -.792E+02 0.240E+03 0.159E+02 0.802E+02 -.644E+00 0.700E-01 -.958E+00 -.733E-04 -.824E-04 -.109E-03
-.206E+03 0.759E+02 0.128E+03 0.207E+03 -.764E+02 -.127E+03 -.774E+00 0.537E+00 -.812E+00 0.127E-04 -.621E-05 0.717E-04
0.401E+02 -.127E+02 0.245E+03 -.402E+02 0.123E+02 -.245E+03 0.288E-01 0.261E+00 0.372E+00 -.109E-03 -.287E-04 0.405E-04
-.127E+02 -.819E+02 0.587E+02 0.140E+02 0.852E+02 -.628E+02 -.127E+01 -.327E+01 0.409E+01 -.143E-04 0.198E-04 -.125E-04
0.616E+02 -.701E+02 -.147E+02 -.666E+02 0.720E+02 0.165E+02 0.493E+01 -.186E+01 -.179E+01 -.435E-04 0.230E-05 0.610E-05
-.477E+02 -.849E+02 -.112E+02 0.505E+02 0.896E+02 0.110E+02 -.280E+01 -.474E+01 0.284E+00 0.435E-05 0.258E-04 0.659E-05
0.492E+01 -.380E+02 -.835E+02 -.712E+01 0.378E+02 0.889E+02 0.215E+01 0.208E+00 -.521E+01 -.129E-04 0.363E-05 0.165E-04
-.949E+02 -.197E+02 -.425E+01 0.100E+03 0.211E+02 0.386E+01 -.540E+01 -.138E+01 0.391E+00 -.340E-04 -.118E-04 -.202E-05
-.487E+02 0.359E+02 -.632E+02 0.483E+02 -.396E+02 0.675E+02 0.398E+00 0.370E+01 -.425E+01 -.290E-05 0.139E-04 -.270E-04
-.536E+02 0.759E+02 0.302E+02 0.548E+02 -.814E+02 -.308E+02 -.126E+01 0.537E+01 0.713E+00 -.139E-04 0.459E-04 0.977E-05
-.652E+02 -.234E+02 0.738E+02 0.674E+02 0.257E+02 -.778E+02 -.227E+01 -.243E+01 0.410E+01 -.211E-04 -.288E-04 0.471E-04
-.276E+02 -.430E+02 0.798E+02 0.305E+02 0.463E+02 -.830E+02 -.291E+01 -.331E+01 0.310E+01 -.330E-04 -.231E-04 0.338E-04
0.629E+02 -.281E+02 0.539E+02 -.682E+02 0.297E+02 -.545E+02 0.517E+01 -.163E+01 0.750E+00 0.128E-04 -.118E-04 0.278E-04
-.559E+01 0.579E+02 0.707E+02 0.613E+01 -.630E+02 -.728E+02 -.622E+00 0.504E+01 0.224E+01 -.192E-04 0.270E-04 0.318E-04
0.982E+02 0.506E+02 0.480E+02 -.106E+03 -.499E+02 -.515E+02 0.732E+01 -.609E+00 0.337E+01 -.312E-04 0.201E-04 -.140E-04
0.786E+02 0.521E+02 -.937E+02 -.819E+02 -.573E+02 0.986E+02 0.344E+01 0.524E+01 -.496E+01 -.455E-05 -.366E-04 -.858E-05
0.325E+02 0.659E+02 -.111E+03 -.368E+02 -.699E+02 0.117E+03 0.437E+01 0.396E+01 -.550E+01 -.361E-05 -.118E-04 -.202E-05
-.170E+02 -.347E+02 0.845E+02 0.229E+02 0.379E+02 -.897E+02 -.589E+01 -.302E+01 0.497E+01 -.419E-04 -.144E-04 0.330E-04
0.501E+02 -.318E+02 -.507E+02 -.487E+02 0.343E+02 0.574E+02 -.136E+01 -.249E+01 -.695E+01 0.701E-06 -.185E-04 -.404E-04
0.758E+02 0.460E+03 0.621E+02 -.493E+02 -.485E+03 -.511E+02 -.263E+02 0.251E+02 -.111E+02 -.435E-04 0.116E-03 0.528E-04
0.312E+03 -.193E+03 -.241E+03 -.312E+03 0.228E+03 0.229E+03 -.250E+00 -.347E+02 0.118E+02 0.196E-03 0.127E-03 -.456E-03
-.239E+03 0.133E+03 -.372E+03 0.275E+03 -.119E+03 0.366E+03 -.358E+02 -.139E+02 0.546E+01 -.157E-04 -.156E-03 0.222E-04
0.320E+03 0.391E+02 0.157E+03 -.357E+03 -.649E+02 -.167E+03 0.369E+02 0.256E+02 0.988E+01 -.165E-03 -.175E-04 -.630E-04
-----------------------------------------------------------------------------------------------
0.259E+02 0.406E-01 -.106E+02 -.171E-12 0.270E-12 -.568E-13 -.259E+02 -.408E-01 0.106E+02 -.121E-02 0.429E-04 -.549E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.55248 7.42659 8.10881 0.110711 0.177821 -0.262555
8.72319 8.78244 6.52152 -0.195511 -0.152945 0.287997
8.71753 10.21521 7.08226 -0.022011 -0.086032 0.092881
9.82639 10.26640 8.15922 0.080233 0.004352 -0.147038
10.74365 9.03593 7.89398 -0.208641 -0.017481 0.007134
10.21089 8.41900 6.59372 0.064767 0.058016 0.012626
8.17581 8.66095 5.10428 -0.118595 -0.108905 0.099155
8.98648 10.87192 6.23470 0.013019 0.026621 -0.042286
7.73912 10.56767 7.43738 -0.028740 -0.014287 0.025947
10.38478 11.21223 8.09195 -0.044356 -0.028000 0.032573
9.39988 10.21972 9.16604 -0.053670 -0.009198 0.157934
11.80039 9.31140 7.80642 0.086528 0.016031 0.002448
10.65924 8.31280 8.71613 0.011234 -0.018502 0.073241
10.44542 7.35462 6.45848 -0.046458 -0.074101 0.068358
10.67116 8.94324 5.72757 -0.039652 -0.077334 0.047424
8.77912 9.34506 4.48067 -0.012336 0.011191 -0.036059
7.13023 8.97844 4.97848 -0.050684 -0.036437 0.120667
8.29902 7.65662 4.67432 -0.078993 -0.049870 0.096194
5.97854 5.69318 7.23371 -0.095928 0.110457 -0.088853
5.45408 7.55135 9.57228 0.170785 0.035557 -0.027541
8.09778 6.54763 10.35332 0.079538 -0.036467 -0.006959
5.33363 7.94632 6.07598 -0.012548 0.167460 -0.278431
4.84096 7.92305 7.54312 0.014148 0.046196 -0.167443
6.86335 5.59518 7.64044 0.179526 0.045968 -0.044385
5.85485 8.21286 8.97388 0.083631 0.161986 -0.131314
8.65277 7.02399 9.70840 0.232854 0.061450 -0.008887
4.62871 7.58202 6.63087 -0.118853 -0.213549 0.117173
-----------------------------------------------------------------------------------
total drift: 0.002775 -0.000103 -0.002856
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -144.3802637629 eV
energy without entropy= -144.4212793157 energy(sigma->0) = -144.39393561
d Force =-0.2980468E-01[-0.709E-01, 0.113E-01] d Energy =-0.3053137E-01 0.727E-03
d Force = 0.2590597E+02[ 0.259E+02, 0.259E+02] d Ewald = 0.2589916E+02 0.682E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.445E-01 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 9.2551
eigenvalue spectrum of G is 68.3996 19.1544 19.1544 11.5352 11.5352 3.7921 1.0466 1.0466 0.7078 0.7078
0.2064 0.2998 0.2998 0.5527 0.3880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 1) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.1098238E-01 (-0.2417284E+01)
number of electron 78.0000089 magnetization
augmentation part 10.9087979 magnetization
free energy = -0.144391242914E+03 energy without entropy= -0.144432408595E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 2) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.5402207E-01 (-0.6485915E-01)
number of electron 78.0000089 magnetization
augmentation part 10.9185183 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8307
0.8307
free energy = -0.144445264984E+03 energy without entropy= -0.144481247050E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 3) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) : 0.3461648E-02 (-0.3271682E-02)
number of electron 78.0000089 magnetization
augmentation part 10.9120266 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0632
1.0632 1.0632
free energy = -0.144441803336E+03 energy without entropy= -0.144482006283E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 4) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.4533466E-03 (-0.9291837E-03)
number of electron 78.0000089 magnetization
augmentation part 10.9097835 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2336
1.9314 1.0433 0.7259
free energy = -0.144442256683E+03 energy without entropy= -0.144481285873E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 5) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.8529026E-03 (-0.5497826E-03)
number of electron 78.0000089 magnetization
augmentation part 10.9089215 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2115
2.1808 1.0436 1.0436 0.5782
free energy = -0.144443109586E+03 energy without entropy= -0.144483923142E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 6) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.1142945E-03 (-0.1486380E-03)
number of electron 78.0000089 magnetization
augmentation part 10.9102209 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2042
2.3139 1.1724 1.1724 0.8313 0.5311
free energy = -0.144443223880E+03 energy without entropy= -0.144483292095E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 7) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.3589604E-04 (-0.2019819E-04)
number of electron 78.0000089 magnetization
augmentation part 10.9100881 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2361
2.3619 1.2743 1.2743 0.9835 0.9835 0.5388
free energy = -0.144443259776E+03 energy without entropy= -0.144483558364E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 8) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.2352149E-04 (-0.2396167E-05)
number of electron 78.0000089 magnetization
augmentation part 10.9100270 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2682
2.5055 1.8696 1.0832 1.0832 0.9007 0.9007 0.5344
free energy = -0.144443283298E+03 energy without entropy= -0.144483636939E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 9) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.2727601E-04 (-0.1558176E-05)
number of electron 78.0000089 magnetization
augmentation part 10.9099931 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2754
2.6105 1.8540 1.0444 1.0444 0.5340 1.0858 1.0151 1.0151
free energy = -0.144443310574E+03 energy without entropy= -0.144483731992E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 10) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.1872868E-04 (-0.4396953E-06)
number of electron 78.0000089 magnetization
augmentation part 10.9099463 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2866
2.6102 2.0712 1.2186 1.2186 1.0964 1.0964 0.5338 0.8673 0.8673
free energy = -0.144443329302E+03 energy without entropy= -0.144483727143E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 11) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.2613980E-04 (-0.2079924E-06)
number of electron 78.0000089 magnetization
augmentation part 10.9099575 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3664
2.8430 2.4525 1.5063 1.5063 1.0200 1.0200 0.5339 0.9392 0.9392 0.9036
free energy = -0.144443355442E+03 energy without entropy= -0.144483756813E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 12) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.2586618E-04 (-0.1993440E-06)
number of electron 78.0000089 magnetization
augmentation part 10.9099375 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4455
3.5482 2.5218 1.8386 1.0930 1.0930 0.5339 1.2369 1.2369 1.0312 0.8834
0.8834
free energy = -0.144443381308E+03 energy without entropy= -0.144483795548E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 13) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.1856444E-04 (-0.1726504E-06)
number of electron 78.0000089 magnetization
augmentation part 10.9099232 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5093
4.4631 2.4809 2.0309 1.4424 1.4424 1.0625 1.0625 0.5339 0.9132 0.9132
0.9378 0.8293
free energy = -0.144443399873E+03 energy without entropy= -0.144483826115E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 14) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.6468553E-05 (-0.5578138E-07)
number of electron 78.0000089 magnetization
augmentation part 10.9099232 magnetization
free energy = -0.144443406341E+03 energy without entropy= -0.144483828219E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-111.3590 2 -59.6891 3 -58.7335 4 -58.3791 5 -58.2919
6 -58.7151 7 -58.8294 8 -41.8560 9 -41.8815 10 -41.5235
11 -41.4486 12 -41.4788 13 -41.2839 14 -41.8768 15 -41.8516
16 -42.0723 17 -42.1494 18 -42.0338 19 -43.6296 20 -44.2263
21 -43.9312 22 -44.0975 23 -43.1589 24 -79.6740 25 -79.9120
26 -79.5679 27 -79.7628
E-fermi : -6.1796 XC(G=0): -0.9599 alpha+bet : -0.5049
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.2734 2.00000
2 -26.2223 2.00000
3 -25.7859 2.00000
4 -25.7652 2.00000
5 -25.7396 2.00000
6 -24.5133 2.00000
7 -23.8448 2.00000
8 -23.0980 2.00000
9 -22.9101 2.00000
10 -21.1402 2.00000
11 -18.6636 2.00000
12 -17.6830 2.00000
13 -16.3080 2.00000
14 -13.9328 2.00000
15 -13.6423 2.00000
16 -12.6002 2.00000
17 -12.2783 2.00000
18 -11.7163 2.00000
19 -11.5490 2.00000
20 -11.1072 2.00000
21 -10.7031 2.00000
22 -10.4529 2.00000
23 -10.4437 2.00000
24 -10.0262 2.00000
25 -9.3010 2.00000
26 -9.0033 2.00000
27 -8.7881 2.00000
28 -8.4591 2.00000
29 -8.3980 2.00000
30 -8.1644 2.00000
31 -7.9745 2.00000
32 -7.7620 2.00000
33 -7.4957 2.00000
34 -7.2842 2.00000
35 -7.0717 2.00000
36 -6.6894 2.00186
37 -6.4719 2.05867
38 -6.4152 2.07019
39 -6.3064 1.86928
40 -2.3520 -0.00000
41 -0.6253 0.00000
42 -0.4851 0.00000
43 -0.3978 0.00000
44 -0.0751 0.00000
45 0.3542 0.00000
46 0.4309 0.00000
47 0.5113 0.00000
48 0.5864 0.00000
49 0.6736 0.00000
50 0.7018 0.00000
51 0.8356 0.00000
52 0.9163 0.00000
53 1.1268 0.00000
54 1.1579 0.00000
55 1.2269 0.00000
56 1.2475 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-25.372 -0.005 -0.034 -0.019 -0.010 7.747 0.003 0.016
-0.005 -25.340 -0.013 0.028 0.018 0.003 7.731 0.006
-0.034 -0.013 -25.339 0.003 0.005 0.016 0.006 7.731
-0.019 0.028 0.003 -25.342 -0.006 0.009 -0.013 -0.001
-0.010 0.018 0.005 -0.006 -25.376 0.004 -0.008 -0.002
7.747 0.003 0.016 0.009 0.004 2.336 -0.001 -0.007
0.003 7.731 0.006 -0.013 -0.008 -0.001 2.342 -0.003
0.016 0.006 7.731 -0.001 -0.002 -0.007 -0.003 2.343
0.009 -0.013 -0.001 7.733 0.003 -0.004 0.006 0.000
0.004 -0.008 -0.002 0.003 7.748 -0.001 0.004 0.001
0.002 -0.003 0.001 -0.001 -0.000 -0.004 0.001 -0.002
-0.007 0.006 -0.004 0.001 0.000 0.007 -0.004 0.004
-0.002 -0.001 -0.001 -0.000 -0.002 0.001 0.003 -0.001
-0.000 0.002 -0.001 -0.001 0.000 0.003 -0.003 0.001
0.002 -0.000 0.001 -0.001 -0.002 -0.002 0.003 -0.002
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-0.001 0.004 -0.001 -0.001 0.001 0.005 -0.004 0.002
0.004 -0.001 0.003 -0.001 -0.003 -0.004 0.005 -0.004
total augmentation occupancy for first ion, spin component: 1
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0.000 2.001 -0.001 -0.000 0.000 0.001 0.010 -0.005 -0.002 -0.001 -0.004 -0.003 -0.066 0.001 -0.092 0.038
-0.000 -0.001 2.002 0.001 0.000 -0.003 -0.005 0.010 0.005 0.002 0.003 0.002 0.034 0.036 0.077 -0.022
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-0.000 0.000 0.000 -0.000 2.001 -0.006 -0.001 0.002 -0.001 0.010 0.000 -0.000 0.075 0.069 0.010 -0.049
0.011 0.001 -0.003 -0.000 -0.006 0.090 0.004 -0.007 0.008 -0.045 0.034 -0.003 -0.192 -0.260 0.048 0.069
0.001 0.010 -0.005 -0.002 -0.001 0.004 0.082 -0.017 -0.005 -0.016 -0.038 0.004 -0.115 -0.028 -0.263 0.033
-0.003 -0.005 0.010 0.005 0.002 -0.007 -0.017 0.068 0.031 0.012 0.020 -0.003 0.116 0.186 0.273 -0.034
-0.000 -0.002 0.005 0.016 -0.001 0.008 -0.005 0.031 0.113 -0.000 -0.003 0.006 -0.279 0.234 0.309 0.081
-0.006 -0.001 0.002 -0.001 0.010 -0.045 -0.016 0.012 -0.000 0.078 0.001 0.001 0.262 0.210 -0.027 -0.089
0.004 -0.004 0.003 0.001 0.000 0.034 -0.038 0.020 -0.003 0.001 1.706 0.080 -0.070 0.064 0.021 0.068
0.004 -0.003 0.002 0.001 -0.000 -0.003 0.004 -0.003 0.006 0.001 0.080 0.012 -0.048 0.068 -0.026 0.018
-0.039 -0.066 0.034 -0.093 0.075 -0.192 -0.115 0.116 -0.279 0.262 -0.070 -0.048 3.411 -0.120 0.167 -1.088
-0.091 0.001 0.036 0.103 0.069 -0.260 -0.028 0.186 0.234 0.210 0.064 0.068 -0.120 3.565 0.182 0.004
0.020 -0.092 0.077 0.071 0.010 0.048 -0.263 0.273 0.309 -0.027 0.021 -0.026 0.167 0.182 3.440 -0.024
0.025 0.038 -0.022 0.057 -0.049 0.069 0.033 -0.034 0.081 -0.089 0.068 0.018 -1.088 0.004 -0.024 0.373
0.056 -0.000 -0.023 -0.063 -0.043 0.081 0.013 -0.059 -0.074 -0.069 -0.081 -0.024 0.004 -1.098 -0.105 0.005
-0.011 0.057 -0.048 -0.047 -0.005 -0.018 0.080 -0.086 -0.105 0.004 0.017 0.008 -0.025 -0.104 -1.113 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 7.73819 7.73819 7.73819
Ewald 2781.89686 1173.31022 1472.32866 809.08117 -308.18344 253.27345
Hartree 4023.99669 2641.74285 2782.79019 684.68050 -257.09412 210.29347
E(xc) -330.05602 -330.65691 -329.98381 0.31360 -0.19414 0.11701
Local -7734.70535 -4769.04418 -5181.65691 -1472.32555 544.11804 -479.63639
n-local -103.18119 -103.87127 -100.43679 1.71619 -1.14209 0.75840
augment 208.00006 209.60446 207.10648 -1.81665 1.84662 0.94672
Kinetic 1141.49988 1165.98829 1137.03987 -22.57732 21.62050 16.28576
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.8108865 -5.1883343 -5.0741273 -0.9280531 0.9713692 2.0384109
in kB -2.2838202 -2.4630019 -2.4087857 -0.4405647 0.4611276 0.9676728
external PRESSURE = -2.3852026 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
-----------------------------------------------------------------------------------------------
-.280E+01 0.103E+03 -.140E+02 0.463E+01 -.103E+03 0.121E+02 -.178E+01 -.368E+00 0.164E+01 0.129E-02 0.115E-02 0.790E-03
0.171E+01 -.206E+02 0.117E+03 -.110E+01 0.212E+02 -.118E+03 -.760E+00 -.745E+00 0.442E+00 0.940E-04 0.163E-03 -.135E-04
0.459E+02 -.244E+03 0.396E+02 -.459E+02 0.245E+03 -.387E+02 -.200E-01 -.613E+00 -.824E+00 -.510E-04 0.105E-03 0.993E-04
-.987E+02 -.205E+03 -.121E+03 0.992E+02 0.206E+03 0.121E+03 -.552E+00 -.743E-01 -.608E+00 -.361E-05 -.143E-04 0.663E-04
-.242E+03 -.173E+02 -.791E+02 0.242E+03 0.172E+02 0.800E+02 -.551E+00 0.797E-01 -.961E+00 -.561E-04 0.345E-04 0.577E-04
-.208E+03 0.750E+02 0.130E+03 0.209E+03 -.755E+02 -.129E+03 -.822E+00 0.460E+00 -.736E+00 0.387E-04 0.107E-03 0.145E-03
0.404E+02 -.135E+02 0.247E+03 -.405E+02 0.132E+02 -.247E+03 0.219E-01 0.279E+00 0.357E+00 -.441E-04 0.977E-04 0.669E-04
-.131E+02 -.817E+02 0.593E+02 0.143E+02 0.849E+02 -.634E+02 -.129E+01 -.320E+01 0.410E+01 -.239E-04 -.144E-04 0.196E-04
0.615E+02 -.711E+02 -.147E+02 -.665E+02 0.730E+02 0.165E+02 0.491E+01 -.192E+01 -.178E+01 -.300E-04 0.314E-04 0.178E-04
-.478E+02 -.852E+02 -.111E+02 0.506E+02 0.900E+02 0.109E+02 -.280E+01 -.476E+01 0.288E+00 -.384E-04 -.562E-04 0.457E-05
0.474E+01 -.385E+02 -.836E+02 -.686E+01 0.383E+02 0.888E+02 0.212E+01 0.193E+00 -.515E+01 -.129E-04 0.126E-05 -.295E-04
-.950E+02 -.197E+02 -.390E+01 0.100E+03 0.211E+02 0.350E+01 -.535E+01 -.136E+01 0.416E+00 -.559E-04 -.149E-05 0.824E-06
-.496E+02 0.354E+02 -.634E+02 0.492E+02 -.391E+02 0.677E+02 0.367E+00 0.368E+01 -.426E+01 -.341E-04 0.288E-04 -.222E-04
-.541E+02 0.761E+02 0.303E+02 0.553E+02 -.815E+02 -.309E+02 -.125E+01 0.537E+01 0.688E+00 0.189E-05 0.629E-04 0.275E-04
-.652E+02 -.234E+02 0.744E+02 0.674E+02 0.257E+02 -.785E+02 -.225E+01 -.244E+01 0.415E+01 -.244E-04 0.759E-05 0.509E-04
-.278E+02 -.431E+02 0.801E+02 0.306E+02 0.463E+02 -.832E+02 -.292E+01 -.330E+01 0.307E+01 -.177E-04 0.188E-04 0.369E-04
0.630E+02 -.285E+02 0.544E+02 -.682E+02 0.301E+02 -.550E+02 0.517E+01 -.164E+01 0.770E+00 -.193E-04 0.362E-04 0.956E-05
-.551E+01 0.580E+02 0.712E+02 0.605E+01 -.631E+02 -.734E+02 -.621E+00 0.506E+01 0.225E+01 -.866E-05 0.438E-04 0.139E-04
0.986E+02 0.493E+02 0.468E+02 -.106E+03 -.484E+02 -.501E+02 0.728E+01 -.772E+00 0.325E+01 -.227E-03 0.115E-03 -.120E-03
0.784E+02 0.518E+02 -.946E+02 -.816E+02 -.570E+02 0.996E+02 0.338E+01 0.523E+01 -.502E+01 -.525E-04 0.605E-05 0.680E-04
0.336E+02 0.663E+02 -.111E+03 -.380E+02 -.704E+02 0.116E+03 0.447E+01 0.397E+01 -.541E+01 0.237E-03 0.167E-03 -.159E-03
-.154E+02 -.359E+02 0.849E+02 0.210E+02 0.392E+02 -.902E+02 -.570E+01 -.314E+01 0.505E+01 -.121E-03 0.156E-04 0.274E-04
0.493E+02 -.325E+02 -.511E+02 -.478E+02 0.351E+02 0.580E+02 -.145E+01 -.260E+01 -.700E+01 -.928E-04 0.400E-04 -.124E-03
0.775E+02 0.462E+03 0.615E+02 -.513E+02 -.488E+03 -.509E+02 -.261E+02 0.258E+02 -.106E+02 0.239E-03 0.545E-03 -.139E-03
0.316E+03 -.195E+03 -.240E+03 -.316E+03 0.230E+03 0.227E+03 0.233E+00 -.347E+02 0.122E+02 0.372E-03 0.598E-03 -.530E-03
-.239E+03 0.134E+03 -.375E+03 0.275E+03 -.121E+03 0.370E+03 -.361E+02 -.139E+02 0.490E+01 0.785E-03 0.294E-03 0.713E-06
0.319E+03 0.422E+02 0.155E+03 -.356E+03 -.690E+02 -.164E+03 0.365E+02 0.266E+02 0.939E+01 -.449E-03 0.104E-03 -.304E-03
-----------------------------------------------------------------------------------------------
0.259E+02 -.131E+01 -.106E+02 0.568E-13 -.142E-12 0.284E-13 -.259E+02 0.129E+01 0.106E+02 0.169E-02 0.369E-02 0.620E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.57972 7.43395 8.09722 0.046269 0.082724 -0.232066
8.71048 8.77233 6.53930 -0.147406 -0.122553 0.191208
8.71172 10.21011 7.09069 0.012159 -0.025523 0.009181
9.82418 10.26472 8.16261 -0.029954 0.000478 0.002365
10.73657 9.03409 7.89881 -0.021782 -0.024362 0.011154
10.20268 8.41384 6.60169 0.014894 0.019978 0.022514
8.16332 8.65163 5.11919 -0.038754 -0.021953 0.092572
8.98575 10.85754 6.23492 -0.013302 -0.000678 0.009107
7.73744 10.57417 7.44517 -0.037804 -0.027243 0.025541
10.38033 11.21058 8.09429 -0.023530 -0.005489 0.021956
9.39679 10.22022 9.17346 0.000783 -0.003606 0.053721
11.79640 9.30867 7.80584 -0.003012 -0.005527 0.016682
10.65725 8.31301 8.72426 0.007225 -0.001529 0.050662
10.43548 7.34789 6.47158 -0.033054 -0.056439 0.063624
10.65621 8.93452 5.73243 -0.010004 -0.056964 0.019956
8.77188 9.33667 4.49855 -0.054469 -0.030248 -0.021817
7.11934 8.97168 4.99010 -0.065230 -0.031292 0.124837
8.28549 7.64812 4.68982 -0.074881 -0.079752 0.079967
5.99125 5.72160 7.23826 -0.026010 0.059052 -0.067134
5.48998 7.56280 9.55170 0.145612 0.049581 -0.017178
8.10718 6.55264 10.33246 0.104218 -0.050141 0.019249
5.30962 7.95750 6.05205 -0.073899 0.129093 -0.231527
4.84118 7.92666 7.52405 0.039569 0.068510 -0.071183
6.88069 5.60239 7.63477 0.092537 0.120456 -0.082685
5.88268 8.22233 8.94611 0.041815 0.166763 -0.097976
8.67363 7.02990 9.69832 0.209653 0.057870 0.010710
4.62221 7.57626 6.62029 -0.061641 -0.211203 -0.003439
-----------------------------------------------------------------------------------
total drift: -0.007775 -0.015991 0.013082
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -144.4434063413 eV
energy without entropy= -144.4838282191 energy(sigma->0) = -144.45688030
d Force = 0.6265224E-01[ 0.550E-01, 0.703E-01] d Energy = 0.6314258E-01-0.490E-03
d Force =-0.3829114E+02[-0.386E+02,-0.380E+02] d Ewald =-0.3828906E+02-0.208E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.248E-01 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 10.6240
eigenvalue spectrum of G is 88.0987 18.3881 18.3881 11.0081 11.0081 5.5701 1.3339 1.3339 0.9415 0.9415
0.2142 0.4813 0.4813 0.5854 0.5854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 1) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.1344087E-01 (-0.6234287E+00)
number of electron 78.0000038 magnetization
augmentation part 10.9082671 magnetization
free energy = -0.144456840743E+03 energy without entropy= -0.144497887930E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 2) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.1372332E-01 (-0.1963649E-01)
number of electron 78.0000037 magnetization
augmentation part 10.9124448 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7601
0.7601
free energy = -0.144470564065E+03 energy without entropy= -0.144506171933E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 3) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) : 0.1725805E-02 (-0.1410776E-02)
number of electron 78.0000038 magnetization
augmentation part 10.9093342 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9654
0.9654 0.9654
free energy = -0.144468838260E+03 energy without entropy= -0.144508393784E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 4) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.2798187E-03 (-0.2255395E-03)
number of electron 78.0000038 magnetization
augmentation part 10.9077889 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2394
1.9145 0.9018 0.9018
free energy = -0.144469118078E+03 energy without entropy= -0.144509349532E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 5) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.4037881E-03 (-0.8370154E-04)
number of electron 78.0000038 magnetization
augmentation part 10.9083263 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1935
2.1400 1.0506 0.7917 0.7917
free energy = -0.144469521866E+03 energy without entropy= -0.144509611142E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 6) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.3279757E-04 (-0.3225934E-04)
number of electron 78.0000038 magnetization
augmentation part 10.9081842 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1896
2.2872 1.1174 1.1174 0.7130 0.7130
free energy = -0.144469554664E+03 energy without entropy= -0.144509967649E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 7) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.1154555E-04 (-0.1384735E-04)
number of electron 78.0000038 magnetization
augmentation part 10.9083018 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1647
2.4074 1.2499 1.2499 0.7745 0.7745 0.5322
free energy = -0.144469566210E+03 energy without entropy= -0.144509757314E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 8) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.4951122E-05 (-0.1675767E-05)
number of electron 78.0000038 magnetization
augmentation part 10.9083018 magnetization
free energy = -0.144469571161E+03 energy without entropy= -0.144509830530E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-111.3669 2 -59.6630 3 -58.7289 4 -58.3744 5 -58.2858
6 -58.7095 7 -58.8277 8 -41.8447 9 -41.8607 10 -41.5138
11 -41.4521 12 -41.4823 13 -41.2775 14 -41.8621 15 -41.8353
16 -42.0550 17 -42.1390 18 -42.0146 19 -43.6284 20 -44.2424
21 -43.9264 22 -44.0779 23 -43.1447 24 -79.6791 25 -79.9343
26 -79.5601 27 -79.7817
E-fermi : -6.1936 XC(G=0): -0.9531 alpha+bet : -0.5049
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.2767 2.00000
2 -26.2368 2.00000
3 -25.7970 2.00000
4 -25.7753 2.00000
5 -25.7503 2.00000
6 -24.5056 2.00000
7 -23.8574 2.00000
8 -23.1053 2.00000
9 -22.9104 2.00000
10 -21.1341 2.00000
11 -18.6553 2.00000
12 -17.6741 2.00000
13 -16.2945 2.00000
14 -13.9243 2.00000
15 -13.6691 2.00000
16 -12.5929 2.00000
17 -12.2646 2.00000
18 -11.7030 2.00000
19 -11.5437 2.00000
20 -11.1136 2.00000
21 -10.6988 2.00000
22 -10.4429 2.00000
23 -10.4406 2.00000
24 -10.0183 2.00000
25 -9.3203 2.00000
26 -9.0040 2.00000
27 -8.7996 2.00000
28 -8.4496 2.00000
29 -8.3835 2.00000
30 -8.1487 2.00000
31 -7.9652 2.00000
32 -7.7698 2.00000
33 -7.5009 2.00000
34 -7.2892 2.00000
35 -7.0900 2.00000
36 -6.7091 2.00163
37 -6.4827 2.06002
38 -6.4183 2.06731
39 -6.3208 1.87105
40 -2.2923 -0.00000
41 -0.6283 0.00000
42 -0.4747 0.00000
43 -0.3962 0.00000
44 -0.0542 0.00000
45 0.3638 0.00000
46 0.4340 0.00000
47 0.5205 0.00000
48 0.5762 0.00000
49 0.6819 0.00000
50 0.7024 0.00000
51 0.8415 0.00000
52 0.9324 0.00000
53 1.1386 0.00000
54 1.1744 0.00000
55 1.2311 0.00000
56 1.2478 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-25.377 -0.006 -0.034 -0.021 -0.010 7.750 0.003 0.016
-0.006 -25.345 -0.014 0.029 0.020 0.003 7.735 0.007
-0.034 -0.014 -25.345 0.003 0.006 0.016 0.007 7.734
-0.021 0.029 0.003 -25.350 -0.007 0.010 -0.014 -0.001
-0.010 0.020 0.006 -0.007 -25.381 0.004 -0.009 -0.003
7.750 0.003 0.016 0.010 0.004 2.334 -0.001 -0.007
0.003 7.735 0.007 -0.014 -0.009 -0.001 2.341 -0.003
0.016 0.007 7.734 -0.001 -0.003 -0.007 -0.003 2.342
0.010 -0.014 -0.001 7.737 0.003 -0.005 0.006 -0.000
0.004 -0.009 -0.003 0.003 7.751 -0.001 0.004 0.001
0.002 -0.003 0.001 -0.001 -0.000 -0.004 0.002 -0.002
-0.007 0.007 -0.004 0.002 0.001 0.007 -0.004 0.004
-0.002 -0.001 -0.001 -0.000 -0.002 0.001 0.003 -0.001
-0.000 0.002 -0.001 -0.001 0.000 0.003 -0.002 0.001
0.002 -0.000 0.001 -0.001 -0.001 -0.002 0.003 -0.002
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0.004 -0.001 0.002 -0.001 -0.002 -0.003 0.005 -0.004
total augmentation occupancy for first ion, spin component: 1
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0.000 2.001 -0.001 -0.000 0.000 0.001 0.010 -0.005 -0.001 -0.001 -0.005 -0.003 -0.068 0.004 -0.094 0.039
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-0.000 0.000 0.000 -0.000 2.001 -0.006 -0.001 0.002 -0.001 0.010 0.000 -0.000 0.075 0.069 0.008 -0.049
0.011 0.001 -0.003 -0.000 -0.006 0.092 0.003 -0.007 0.007 -0.045 0.037 -0.003 -0.192 -0.264 0.053 0.069
0.001 0.010 -0.005 -0.001 -0.001 0.003 0.083 -0.018 -0.004 -0.016 -0.041 0.004 -0.120 -0.020 -0.267 0.034
-0.003 -0.005 0.011 0.005 0.002 -0.007 -0.018 0.069 0.031 0.012 0.019 -0.003 0.117 0.182 0.275 -0.035
-0.000 -0.001 0.005 0.017 -0.001 0.007 -0.004 0.031 0.113 -0.001 -0.006 0.006 -0.282 0.236 0.301 0.082
-0.006 -0.001 0.002 -0.001 0.010 -0.045 -0.016 0.012 -0.001 0.078 0.000 0.001 0.261 0.210 -0.030 -0.088
0.004 -0.005 0.003 0.000 0.000 0.037 -0.041 0.019 -0.006 0.000 1.706 0.081 -0.059 0.051 0.022 0.063
0.004 -0.003 0.002 0.001 -0.000 -0.003 0.004 -0.003 0.006 0.001 0.081 0.012 -0.046 0.065 -0.026 0.017
-0.039 -0.068 0.034 -0.095 0.075 -0.192 -0.120 0.117 -0.282 0.261 -0.059 -0.046 3.454 -0.152 0.190 -1.103
-0.093 0.004 0.036 0.104 0.069 -0.264 -0.020 0.182 0.236 0.210 0.051 0.065 -0.152 3.587 0.145 0.016
0.021 -0.094 0.078 0.070 0.008 0.053 -0.267 0.275 0.301 -0.030 0.022 -0.026 0.190 0.145 3.459 -0.033
0.025 0.039 -0.023 0.058 -0.049 0.069 0.034 -0.035 0.082 -0.088 0.063 0.017 -1.103 0.016 -0.033 0.378
0.057 -0.002 -0.023 -0.063 -0.043 0.082 0.011 -0.058 -0.074 -0.069 -0.075 -0.024 0.016 -1.105 -0.090 0.001
-0.012 0.057 -0.049 -0.046 -0.004 -0.020 0.081 -0.087 -0.103 0.005 0.017 0.009 -0.033 -0.090 -1.120 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 7.73819 7.73819 7.73819
Ewald 2787.93872 1186.10771 1470.71470 815.79966 -314.68545 254.70374
Hartree 4030.49125 2652.59298 2782.41022 688.72050 -260.16246 213.68620
E(xc) -330.05413 -330.64047 -329.98306 0.32100 -0.20577 0.11053
Local -7747.60549 -4792.63182 -5179.79266 -1483.10054 553.39477 -484.41349
n-local -103.05718 -103.67668 -100.29449 1.80844 -1.26098 0.63853
augment 208.02240 209.58031 207.11108 -1.84794 1.89601 0.98217
Kinetic 1141.70122 1165.69040 1136.96734 -22.54030 21.96018 16.16357
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.8250039 -5.2393795 -5.1286717 -0.8391860 0.9362946 1.8712493
in kB -2.2905221 -2.4872341 -2.4346790 -0.3983777 0.4444770 0.8883180
external PRESSURE = -2.4041450 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
-----------------------------------------------------------------------------------------------
-.179E+01 0.108E+03 -.169E+02 0.358E+01 -.107E+03 0.151E+02 -.173E+01 -.398E+00 0.166E+01 -.103E-01 0.322E-02 0.261E-02
0.753E+00 -.227E+02 0.119E+03 -.965E-01 0.233E+02 -.119E+03 -.709E+00 -.727E+00 0.407E+00 -.393E-02 -.283E-02 0.287E-02
0.457E+02 -.245E+03 0.401E+02 -.456E+02 0.246E+03 -.393E+02 -.517E-01 -.607E+00 -.775E+00 -.345E-02 -.289E-02 0.178E-02
-.991E+02 -.206E+03 -.121E+03 0.997E+02 0.206E+03 0.121E+03 -.515E+00 -.688E-01 -.616E+00 -.351E-02 -.185E-02 0.787E-03
-.243E+03 -.180E+02 -.789E+02 0.243E+03 0.179E+02 0.799E+02 -.574E+00 0.815E-01 -.946E+00 -.313E-02 -.160E-02 0.142E-03
-.209E+03 0.745E+02 0.131E+03 0.210E+03 -.749E+02 -.130E+03 -.819E+00 0.407E+00 -.704E+00 -.389E-02 -.186E-02 0.187E-02
0.405E+02 -.139E+02 0.248E+03 -.405E+02 0.136E+02 -.248E+03 -.260E-01 0.239E+00 0.321E+00 -.358E-02 -.156E-02 0.411E-02
-.132E+02 -.817E+02 0.595E+02 0.145E+02 0.848E+02 -.636E+02 -.130E+01 -.319E+01 0.411E+01 -.641E-03 -.411E-03 0.387E-03
0.614E+02 -.715E+02 -.147E+02 -.663E+02 0.734E+02 0.165E+02 0.488E+01 -.194E+01 -.178E+01 -.725E-03 -.864E-03 0.386E-03
-.478E+02 -.853E+02 -.111E+02 0.506E+02 0.900E+02 0.108E+02 -.280E+01 -.474E+01 0.295E+00 -.408E-03 -.146E-03 0.198E-03
0.465E+01 -.387E+02 -.838E+02 -.678E+01 0.385E+02 0.890E+02 0.212E+01 0.187E+00 -.516E+01 -.879E-03 -.441E-03 0.132E-04
-.952E+02 -.198E+02 -.374E+01 0.101E+03 0.212E+02 0.332E+01 -.536E+01 -.136E+01 0.428E+00 -.211E-03 -.129E-03 0.671E-04
-.499E+02 0.351E+02 -.636E+02 0.496E+02 -.388E+02 0.679E+02 0.363E+00 0.367E+01 -.427E+01 -.892E-03 -.167E-03 -.178E-03
-.544E+02 0.761E+02 0.304E+02 0.556E+02 -.815E+02 -.310E+02 -.125E+01 0.536E+01 0.678E+00 -.921E-03 0.150E-04 0.384E-03
-.652E+02 -.233E+02 0.746E+02 0.674E+02 0.257E+02 -.788E+02 -.224E+01 -.243E+01 0.417E+01 -.482E-03 -.316E-03 0.389E-03
-.278E+02 -.431E+02 0.803E+02 0.307E+02 0.463E+02 -.833E+02 -.292E+01 -.329E+01 0.306E+01 -.622E-03 -.202E-03 0.451E-03
0.630E+02 -.286E+02 0.546E+02 -.682E+02 0.302E+02 -.553E+02 0.515E+01 -.164E+01 0.785E+00 -.421E-03 -.237E-03 0.790E-03
-.544E+01 0.579E+02 0.715E+02 0.598E+01 -.630E+02 -.736E+02 -.612E+00 0.503E+01 0.224E+01 -.554E-03 0.353E-04 0.902E-03
0.989E+02 0.489E+02 0.461E+02 -.106E+03 -.481E+02 -.494E+02 0.728E+01 -.820E+00 0.320E+01 0.119E-02 0.392E-03 0.939E-03
0.779E+02 0.517E+02 -.951E+02 -.811E+02 -.569E+02 0.100E+03 0.332E+01 0.523E+01 -.506E+01 0.853E-03 0.155E-02 -.102E-02
0.342E+02 0.663E+02 -.111E+03 -.386E+02 -.703E+02 0.116E+03 0.452E+01 0.396E+01 -.538E+01 -.100E-02 0.286E-03 -.338E-03
-.144E+02 -.368E+02 0.849E+02 0.198E+02 0.401E+02 -.901E+02 -.557E+01 -.321E+01 0.504E+01 0.138E-02 0.121E-02 -.227E-03
0.491E+02 -.324E+02 -.509E+02 -.477E+02 0.350E+02 0.577E+02 -.146E+01 -.259E+01 -.692E+01 0.141E-02 0.147E-02 0.272E-02
0.785E+02 0.463E+03 0.609E+02 -.524E+02 -.489E+03 -.505E+02 -.261E+02 0.261E+02 -.105E+02 0.645E-02 0.624E-02 0.241E-02
0.318E+03 -.196E+03 -.239E+03 -.318E+03 0.231E+03 0.226E+03 0.524E+00 -.346E+02 0.124E+02 0.753E-02 0.737E-02 -.758E-02
-.238E+03 0.136E+03 -.376E+03 0.275E+03 -.122E+03 0.371E+03 -.363E+02 -.138E+02 0.474E+01 -.167E-02 0.209E-02 -.464E-02
0.318E+03 0.437E+02 0.153E+03 -.354E+03 -.709E+02 -.162E+03 0.361E+02 0.271E+02 0.913E+01 0.288E-02 0.477E-02 -.225E-03
-----------------------------------------------------------------------------------------------
0.260E+02 -.201E+01 -.106E+02 -.114E-12 0.426E-13 0.284E-13 -.260E+02 0.199E+01 0.106E+02 -.195E-01 0.131E-01 0.999E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.59270 7.43807 8.08913 0.053068 0.030655 -0.123151
8.70262 8.76676 6.54908 -0.055704 -0.067018 0.113375
8.70972 10.20793 7.09367 -0.041351 0.007224 0.032069
9.82150 10.26407 8.16515 0.028276 0.006114 -0.024342
10.73483 9.03282 7.90080 -0.060366 -0.014670 0.032721
10.19806 8.41151 6.60584 0.019190 -0.012174 0.007050
8.15825 8.64819 5.12719 -0.055756 -0.051015 0.033285
8.98543 10.85142 6.23529 -0.017119 -0.011679 0.015633
7.73621 10.57747 7.44880 -0.008141 -0.041833 0.009717
10.37874 11.21000 8.09549 -0.037792 -0.020911 0.023708
9.39580 10.22059 9.17597 -0.010164 -0.007923 0.073266
11.79369 9.30710 7.80562 0.019574 0.002178 0.015350
10.65632 8.31322 8.72792 0.011993 0.000939 0.044433
10.43067 7.34435 6.47754 -0.032355 -0.031428 0.064491
10.64936 8.93065 5.73456 -0.017719 -0.059310 0.026343
8.76847 9.33272 4.50648 -0.067016 -0.044609 -0.004599
7.11385 8.96870 4.99504 -0.043447 -0.036008 0.132428
8.27931 7.64328 4.69648 -0.078258 -0.035472 0.100755
5.99783 5.73362 7.24185 -0.013712 0.039313 -0.068449
5.50927 7.56763 9.54187 0.136392 0.067565 -0.019013
8.11208 6.55470 10.32508 0.102690 -0.061591 0.028324
5.29726 7.96604 6.03907 -0.150105 0.081954 -0.162756
4.84069 7.92695 7.51736 0.019765 0.026737 -0.176669
6.88931 5.60796 7.63305 0.063210 0.124728 -0.098941
5.89512 8.22744 8.93174 0.018205 0.149647 -0.081936
8.68412 7.03026 9.69501 0.168796 0.084726 -0.047752
4.61826 7.57239 6.61285 0.047848 -0.126137 0.054661
-----------------------------------------------------------------------------------
total drift: -0.000978 -0.006313 0.006215
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -144.4695711607 eV
energy without entropy= -144.5098305298 energy(sigma->0) = -144.48299095
d Force = 0.2614238E-01[ 0.235E-01, 0.288E-01] d Energy = 0.2616482E-01-0.224E-04
d Force =-0.1722580E+02[-0.173E+02,-0.172E+02] d Ewald =-0.1722539E+02-0.408E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.181E-01 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 9.9250
eigenvalue spectrum of G is 66.0584 25.9184 25.9184 10.0901 10.0901 2.2090 2.2090 1.3082 1.3082 0.8927
0.8927 0.3849 0.3849 0.6656 0.5440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 1) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.1282699E-01 (-0.2206359E+00)
number of electron 78.0000000 magnetization
augmentation part 10.9092648 magnetization
free energy = -0.144482393198E+03 energy without entropy= -0.144522262259E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 2) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) :-0.4251351E-02 (-0.5524070E-02)
number of electron 78.0000000 magnetization
augmentation part 10.9102032 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8310
0.8310
free energy = -0.144486644548E+03 energy without entropy= -0.144525738698E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 3) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) : 0.2728104E-03 (-0.4772030E-03)
number of electron 78.0000001 magnetization
augmentation part 10.9082146 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8698
1.0358 0.7037
free energy = -0.144486371738E+03 energy without entropy= -0.144526497559E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 4) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.9534796E-04 (-0.2515693E-03)
number of electron 78.0000000 magnetization
augmentation part 10.9084387 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1397
1.9340 1.0074 0.4777
free energy = -0.144486467086E+03 energy without entropy= -0.144525639220E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 5) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.1780993E-03 (-0.6080218E-04)
number of electron 78.0000000 magnetization
augmentation part 10.9079948 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2155
2.2323 1.0761 1.0761 0.4774
free energy = -0.144486645185E+03 energy without entropy= -0.144526240969E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 6) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.3521873E-04 (-0.1066539E-04)
number of electron 78.0000000 magnetization
augmentation part 10.9083694 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1162
2.2699 1.1119 1.1119 0.4907 0.5963
free energy = -0.144486680404E+03 energy without entropy= -0.144526392565E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 7) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.3427441E-05 (-0.8954008E-06)
number of electron 78.0000000 magnetization
augmentation part 10.9083694 magnetization
free energy = -0.144486683831E+03 energy without entropy= -0.144526337556E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-111.3605 2 -59.6438 3 -58.7221 4 -58.3694 5 -58.2810
6 -58.7042 7 -58.8213 8 -41.8416 9 -41.8606 10 -41.5171
11 -41.4410 12 -41.4760 13 -41.2771 14 -41.8642 15 -41.8266
16 -42.0564 17 -42.1391 18 -42.0197 19 -43.6165 20 -44.2418
21 -43.9164 22 -44.0791 23 -43.1872 24 -79.6842 25 -79.9279
26 -79.5670 27 -79.7985
E-fermi : -6.1963 XC(G=0): -0.9587 alpha+bet : -0.5049
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.2742 2.00000
2 -26.2363 2.00000
3 -25.7942 2.00000
4 -25.7706 2.00000
5 -25.7461 2.00000
6 -24.5252 2.00000
7 -23.8604 2.00000
8 -23.1018 2.00000
9 -22.9067 2.00000
10 -21.1259 2.00000
11 -18.6512 2.00000
12 -17.6690 2.00000
13 -16.2915 2.00000
14 -13.9201 2.00000
15 -13.6761 2.00000
16 -12.5871 2.00000
17 -12.2863 2.00000
18 -11.6937 2.00000
19 -11.5359 2.00000
20 -11.1104 2.00000
21 -10.7018 2.00000
22 -10.4429 2.00000
23 -10.4378 2.00000
24 -10.0171 2.00000
25 -9.3312 2.00000
26 -9.0051 2.00000
27 -8.8006 2.00000
28 -8.4402 2.00000
29 -8.3795 2.00000
30 -8.1444 2.00000
31 -7.9592 2.00000
32 -7.7803 2.00000
33 -7.5020 2.00000
34 -7.2884 2.00000
35 -7.0984 2.00000
36 -6.7143 2.00153
37 -6.4943 2.05621
38 -6.4228 2.06795
39 -6.3243 1.87431
40 -2.2548 -0.00000
41 -0.6265 0.00000
42 -0.4693 0.00000
43 -0.3890 0.00000
44 -0.0461 0.00000
45 0.3668 0.00000
46 0.4316 0.00000
47 0.5159 0.00000
48 0.5723 0.00000
49 0.6824 0.00000
50 0.7085 0.00000
51 0.8361 0.00000
52 0.9175 0.00000
53 1.1397 0.00000
54 1.1654 0.00000
55 1.2282 0.00000
56 1.2444 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-25.372 -0.006 -0.035 -0.021 -0.010 7.747 0.003 0.016
-0.006 -25.340 -0.014 0.029 0.020 0.003 7.732 0.007
-0.035 -0.014 -25.340 0.003 0.006 0.016 0.007 7.732
-0.021 0.029 0.003 -25.345 -0.006 0.010 -0.014 -0.001
-0.010 0.020 0.006 -0.006 -25.375 0.004 -0.009 -0.003
7.747 0.003 0.016 0.010 0.004 2.336 -0.001 -0.007
0.003 7.732 0.007 -0.014 -0.009 -0.001 2.342 -0.003
0.016 0.007 7.732 -0.001 -0.003 -0.007 -0.003 2.343
0.010 -0.014 -0.001 7.734 0.003 -0.005 0.006 -0.000
0.004 -0.009 -0.003 0.003 7.748 -0.001 0.004 0.001
0.002 -0.003 0.001 -0.001 -0.000 -0.004 0.001 -0.002
-0.007 0.007 -0.004 0.002 0.001 0.007 -0.004 0.004
-0.002 -0.001 -0.001 -0.000 -0.002 0.001 0.002 -0.001
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0.002 -0.000 0.001 -0.001 -0.001 -0.002 0.003 -0.002
-0.003 -0.002 -0.001 -0.001 -0.002 0.002 0.004 -0.001
-0.001 0.003 -0.001 -0.001 0.001 0.005 -0.004 0.001
0.004 -0.001 0.002 -0.000 -0.002 -0.003 0.005 -0.004
total augmentation occupancy for first ion, spin component: 1
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0.000 2.001 -0.001 -0.000 0.000 0.001 0.010 -0.005 -0.001 -0.001 -0.005 -0.003 -0.070 0.006 -0.095 0.040
-0.001 -0.001 2.002 0.000 0.000 -0.003 -0.005 0.011 0.005 0.002 0.003 0.002 0.034 0.035 0.079 -0.023
-0.000 -0.000 0.000 2.003 -0.000 -0.001 -0.001 0.005 0.017 -0.001 0.000 0.001 -0.096 0.104 0.069 0.058
-0.000 0.000 0.000 -0.000 2.002 -0.006 -0.001 0.002 -0.001 0.010 0.000 -0.000 0.074 0.070 0.009 -0.049
0.012 0.001 -0.003 -0.001 -0.006 0.093 0.002 -0.007 0.007 -0.046 0.038 -0.003 -0.193 -0.267 0.055 0.069
0.001 0.010 -0.005 -0.001 -0.001 0.002 0.084 -0.018 -0.003 -0.016 -0.042 0.004 -0.125 -0.017 -0.270 0.036
-0.003 -0.005 0.011 0.005 0.002 -0.007 -0.018 0.069 0.031 0.012 0.019 -0.003 0.119 0.181 0.276 -0.035
-0.000 -0.001 0.005 0.017 -0.001 0.007 -0.003 0.031 0.113 -0.001 -0.007 0.006 -0.284 0.239 0.299 0.083
-0.006 -0.001 0.002 -0.001 0.010 -0.046 -0.016 0.012 -0.001 0.079 -0.001 0.001 0.261 0.211 -0.029 -0.089
0.004 -0.005 0.003 0.000 0.000 0.038 -0.042 0.019 -0.007 -0.001 1.707 0.082 -0.056 0.045 0.024 0.061
0.004 -0.003 0.002 0.001 -0.000 -0.003 0.004 -0.003 0.006 0.001 0.082 0.012 -0.046 0.064 -0.026 0.017
-0.040 -0.070 0.034 -0.096 0.074 -0.193 -0.125 0.119 -0.284 0.261 -0.056 -0.046 3.488 -0.160 0.205 -1.116
-0.094 0.006 0.035 0.104 0.070 -0.267 -0.017 0.181 0.239 0.211 0.045 0.064 -0.160 3.608 0.140 0.018
0.023 -0.095 0.079 0.069 0.009 0.055 -0.270 0.276 0.299 -0.029 0.024 -0.026 0.205 0.140 3.476 -0.038
0.026 0.040 -0.023 0.058 -0.049 0.069 0.036 -0.035 0.083 -0.089 0.061 0.017 -1.116 0.018 -0.038 0.383
0.058 -0.003 -0.023 -0.063 -0.043 0.083 0.010 -0.058 -0.075 -0.069 -0.072 -0.023 0.018 -1.113 -0.089 0.000
-0.013 0.058 -0.049 -0.046 -0.004 -0.020 0.082 -0.087 -0.102 0.004 0.016 0.008 -0.039 -0.089 -1.126 0.008
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.73819 7.73819 7.73819
Ewald 2791.88873 1194.40384 1470.21022 819.08749 -314.35700 257.64140
Hartree 4035.53874 2659.09088 2782.66194 690.90413 -258.99805 216.56408
E(xc) -330.08583 -330.65824 -330.01330 0.32371 -0.20901 0.10939
Local -7757.15524 -4807.02967 -5179.52507 -1488.60879 551.84505 -490.19885
n-local -103.02431 -103.59703 -100.29445 1.85558 -1.28577 0.62182
augment 208.06146 209.54754 207.11201 -1.86397 1.91303 0.99155
Kinetic 1142.23977 1165.42219 1137.12909 -22.44518 22.02298 16.08680
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.7984824 -5.0822968 -4.9813750 -0.7470279 0.9312291 1.8161842
in kB -2.2779317 -2.4126639 -2.3647544 -0.3546285 0.4420723 0.8621775
external PRESSURE = -2.3517834 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+00 0.111E+03 -.189E+02 0.257E+01 -.110E+03 0.171E+02 -.171E+01 -.457E+00 0.170E+01 -.908E-02 0.518E-02 -.101E-01
0.521E-01 -.239E+02 0.120E+03 0.600E+00 0.246E+02 -.120E+03 -.696E+00 -.719E+00 0.394E+00 -.667E-02 -.510E-02 0.365E-02
0.456E+02 -.246E+03 0.402E+02 -.455E+02 0.246E+03 -.394E+02 -.312E-01 -.626E+00 -.774E+00 -.492E-02 -.386E-02 0.199E-02
-.994E+02 -.207E+03 -.121E+03 0.999E+02 0.207E+03 0.121E+03 -.533E+00 -.805E-01 -.599E+00 -.311E-02 -.254E-02 0.940E-03
-.243E+03 -.184E+02 -.788E+02 0.244E+03 0.184E+02 0.798E+02 -.563E+00 0.909E-01 -.961E+00 -.344E-02 -.268E-02 0.170E-02
-.210E+03 0.741E+02 0.131E+03 0.211E+03 -.745E+02 -.130E+03 -.821E+00 0.404E+00 -.692E+00 -.477E-02 -.401E-02 0.284E-02
0.406E+02 -.142E+02 0.249E+03 -.406E+02 0.139E+02 -.249E+03 -.451E-01 0.240E+00 0.343E+00 -.716E-02 -.374E-02 0.381E-02
-.133E+02 -.816E+02 0.597E+02 0.146E+02 0.848E+02 -.638E+02 -.130E+01 -.317E+01 0.413E+01 -.908E-03 -.139E-03 0.162E-03
0.614E+02 -.717E+02 -.147E+02 -.663E+02 0.736E+02 0.165E+02 0.489E+01 -.195E+01 -.178E+01 -.905E-03 -.923E-03 -.563E-04
-.479E+02 -.854E+02 -.110E+02 0.506E+02 0.901E+02 0.107E+02 -.280E+01 -.476E+01 0.299E+00 -.268E-03 -.448E-04 0.265E-03
0.459E+01 -.388E+02 -.838E+02 -.671E+01 0.386E+02 0.890E+02 0.211E+01 0.186E+00 -.515E+01 -.571E-03 -.493E-03 -.134E-03
-.953E+02 -.199E+02 -.363E+01 0.101E+03 0.212E+02 0.321E+01 -.536E+01 -.136E+01 0.436E+00 0.133E-03 -.270E-03 0.253E-03
-.501E+02 0.350E+02 -.637E+02 0.498E+02 -.387E+02 0.680E+02 0.359E+00 0.367E+01 -.428E+01 -.763E-03 -.417E-03 -.170E-03
-.546E+02 0.762E+02 0.304E+02 0.558E+02 -.816E+02 -.310E+02 -.125E+01 0.537E+01 0.669E+00 -.896E-03 -.582E-03 0.371E-03
-.652E+02 -.233E+02 0.748E+02 0.674E+02 0.257E+02 -.789E+02 -.223E+01 -.243E+01 0.417E+01 -.146E-03 -.394E-03 -.769E-04
-.279E+02 -.431E+02 0.804E+02 0.307E+02 0.464E+02 -.835E+02 -.293E+01 -.330E+01 0.307E+01 -.918E-03 -.193E-03 -.112E-03
0.631E+02 -.287E+02 0.547E+02 -.683E+02 0.303E+02 -.553E+02 0.515E+01 -.164E+01 0.774E+00 -.134E-02 -.596E-03 0.516E-03
-.538E+01 0.580E+02 0.716E+02 0.591E+01 -.631E+02 -.738E+02 -.607E+00 0.505E+01 0.224E+01 -.115E-02 -.302E-03 0.686E-03
0.989E+02 0.488E+02 0.458E+02 -.106E+03 -.479E+02 -.490E+02 0.726E+01 -.840E+00 0.316E+01 -.135E-02 0.132E-02 -.104E-02
0.777E+02 0.516E+02 -.955E+02 -.809E+02 -.568E+02 0.101E+03 0.329E+01 0.523E+01 -.508E+01 0.206E-03 0.190E-03 -.785E-03
0.342E+02 0.666E+02 -.110E+03 -.386E+02 -.705E+02 0.116E+03 0.451E+01 0.396E+01 -.533E+01 -.144E-02 -.107E-02 0.654E-03
-.135E+02 -.373E+02 0.853E+02 0.188E+02 0.406E+02 -.905E+02 -.547E+01 -.325E+01 0.509E+01 -.153E-02 -.256E-03 0.945E-03
0.489E+02 -.331E+02 -.511E+02 -.474E+02 0.359E+02 0.580E+02 -.149E+01 -.268E+01 -.697E+01 -.351E-03 -.193E-05 -.202E-02
0.792E+02 0.464E+03 0.613E+02 -.533E+02 -.490E+03 -.511E+02 -.260E+02 0.263E+02 -.103E+02 0.909E-02 0.139E-01 -.493E-02
0.318E+03 -.197E+03 -.238E+03 -.319E+03 0.231E+03 0.225E+03 0.690E+00 -.346E+02 0.126E+02 0.130E-01 0.890E-02 -.187E-01
-.238E+03 0.136E+03 -.376E+03 0.275E+03 -.122E+03 0.372E+03 -.363E+02 -.139E+02 0.459E+01 0.481E-02 0.437E-02 -.112E-01
0.318E+03 0.451E+02 0.153E+03 -.354E+03 -.730E+02 -.162E+03 0.357E+02 0.277E+02 0.885E+01 -.197E-02 0.818E-03 -.464E-02
-----------------------------------------------------------------------------------------------
0.261E+02 -.242E+01 -.105E+02 0.000E+00 -.256E-12 0.568E-13 -.261E+02 0.241E+01 0.106E+02 -.264E-01 0.703E-02 -.352E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.59905 7.43883 8.08535 0.035497 0.059606 -0.093488
8.69999 8.76395 6.55342 -0.050356 -0.041297 0.093594
8.70781 10.20711 7.09611 -0.008079 -0.030086 0.026805
9.82076 10.26382 8.16669 -0.003730 -0.018176 -0.001944
10.73353 9.03207 7.90286 -0.047296 -0.001129 0.007635
10.19590 8.40931 6.60841 0.019626 0.018677 0.009221
8.15466 8.64536 5.13119 -0.059223 -0.035867 0.076998
8.98455 10.84711 6.23610 -0.016948 0.003621 0.008479
7.73550 10.57787 7.45104 -0.027207 -0.036258 0.015082
10.37690 11.20938 8.09643 -0.021208 -0.000767 0.020899
9.39533 10.22053 9.17845 -0.001970 -0.005849 0.051565
11.79249 9.30642 7.80607 0.013062 0.000246 0.016295
10.65607 8.31353 8.73041 0.010474 -0.006283 0.052543
10.42802 7.34245 6.48211 -0.025341 -0.049550 0.058971
10.64581 8.92753 5.73585 -0.012118 -0.061439 0.030232
8.76458 9.32909 4.51123 -0.053923 -0.028928 -0.028998
7.11033 8.96627 5.00104 -0.048230 -0.032748 0.126192
8.27425 7.64056 4.70245 -0.073962 -0.061887 0.081396
6.00070 5.74134 7.24034 0.038276 0.028090 -0.050118
5.52024 7.57282 9.53711 0.118581 0.067360 -0.010529
8.11719 6.55530 10.31922 0.146619 -0.032972 -0.004551
5.28833 7.96878 6.02997 -0.177209 0.062356 -0.135769
4.84143 7.92975 7.51009 0.046071 0.055845 -0.076188
6.89425 5.61239 7.62904 -0.003952 0.099829 -0.124763
5.90167 8.23224 8.92422 0.033873 0.146313 -0.082083
8.69121 7.03398 9.69125 0.118882 0.045003 0.000932
4.61892 7.56804 6.61149 0.049791 -0.143712 -0.068409
-----------------------------------------------------------------------------------
total drift: -0.003178 -0.010987 0.022052
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -144.4866838313 eV
energy without entropy= -144.5263375563 energy(sigma->0) = -144.49990174
d Force = 0.1708581E-01[ 0.161E-01, 0.181E-01] d Energy = 0.1711267E-01-0.269E-04
d Force =-0.1174166E+02[-0.118E+02,-0.117E+02] d Ewald =-0.1174163E+02-0.340E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.151E-01 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 8.3508
eigenvalue spectrum of G is 44.8459 25.7196 25.7196 13.8575 3.0843 3.0843 2.9680 1.4806 1.0683 1.0683
0.4975 0.4975 0.1841 0.5931 0.5931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 1) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.1654500E-01 (-0.4657176E+00)
number of electron 77.9999953 magnetization
augmentation part 10.9088194 magnetization
free energy = -0.144503225406E+03 energy without entropy= -0.144543500821E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 2) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.9437967E-02 (-0.1527136E-01)
number of electron 77.9999953 magnetization
augmentation part 10.9123790 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7512
0.7512
free energy = -0.144512663372E+03 energy without entropy= -0.144547015526E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 3) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) : 0.1756464E-02 (-0.1035308E-02)
number of electron 77.9999953 magnetization
augmentation part 10.9100245 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1325
0.8990 1.3659
free energy = -0.144510906908E+03 energy without entropy= -0.144549388724E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 4) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.6870613E-03 (-0.6813282E-03)
number of electron 77.9999953 magnetization
augmentation part 10.9068755 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0952
1.7225 0.7816 0.7816
free energy = -0.144511593969E+03 energy without entropy= -0.144551198746E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 5) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.1505270E-04 (-0.5152588E-03)
number of electron 77.9999953 magnetization
augmentation part 10.9088135 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0823
2.1109 0.8304 0.6939 0.6939
free energy = -0.144511609022E+03 energy without entropy= -0.144550328091E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 6) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.3155646E-04 (-0.5358180E-04)
number of electron 77.9999953 magnetization
augmentation part 10.9088492 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1460
2.3064 1.0726 1.0726 0.6391 0.6391
free energy = -0.144511640578E+03 energy without entropy= -0.144550889639E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 7) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.3443465E-04 (-0.1190667E-04)
number of electron 77.9999953 magnetization
augmentation part 10.9088185 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1208
2.3764 1.1501 1.1501 0.6259 0.6259 0.7965
free energy = -0.144511675013E+03 energy without entropy= -0.144550969484E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 8) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.2342646E-04 (-0.2334740E-05)
number of electron 77.9999953 magnetization
augmentation part 10.9086485 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2068
2.5780 1.7656 1.0860 0.6470 0.6470 0.8621 0.8621
free energy = -0.144511698440E+03 energy without entropy= -0.144551083855E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 9) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.2048108E-04 (-0.8841913E-06)
number of electron 77.9999953 magnetization
augmentation part 10.9086581 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2070
2.5814 1.9534 1.0701 1.0701 0.6449 0.6449 0.9671 0.7239
free energy = -0.144511718921E+03 energy without entropy= -0.144551060746E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 10) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.1544256E-04 (-0.2272475E-06)
number of electron 77.9999953 magnetization
augmentation part 10.9086857 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2463
2.6746 2.2100 1.2469 1.2469 0.6449 0.6449 0.8826 0.8826 0.7831
free energy = -0.144511734363E+03 energy without entropy= -0.144551079960E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 11) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.2452178E-04 (-0.2663748E-06)
number of electron 77.9999953 magnetization
augmentation part 10.9086632 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3033
2.9679 2.4147 1.3251 1.3251 1.0529 1.0529 0.6453 0.6453 0.8017 0.8017
free energy = -0.144511758885E+03 energy without entropy= -0.144551140550E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 12) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.1961196E-04 (-0.1144947E-06)
number of electron 77.9999953 magnetization
augmentation part 10.9086579 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3691
3.2303 2.4962 1.9833 0.6449 0.6449 1.2681 0.9114 0.9114 1.0337 1.0337
0.9024
free energy = -0.144511778497E+03 energy without entropy= -0.144551150781E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 13) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.1154510E-04 (-0.7096832E-07)
number of electron 77.9999953 magnetization
augmentation part 10.9086571 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4554
4.1113 2.6423 2.1195 1.2966 1.1485 1.1485 0.6449 0.6449 1.0879 0.8919
0.8919 0.8371
free energy = -0.144511790042E+03 energy without entropy= -0.144551148112E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 14) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.7311663E-05 (-0.3261811E-07)
number of electron 77.9999953 magnetization
augmentation part 10.9086571 magnetization
free energy = -0.144511797354E+03 energy without entropy= -0.144551154855E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-111.3566 2 -59.6212 3 -58.7154 4 -58.3638 5 -58.2751
6 -58.6948 7 -58.8185 8 -41.8297 9 -41.8491 10 -41.5010
11 -41.4273 12 -41.4526 13 -41.2505 14 -41.8382 15 -41.8391
16 -42.0323 17 -42.1494 18 -42.0092 19 -43.6502 20 -44.2413
21 -43.9284 22 -44.0750 23 -43.1590 24 -79.6877 25 -79.9334
26 -79.5618 27 -79.8102
E-fermi : -6.1988 XC(G=0): -0.9617 alpha+bet : -0.5049
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.2666 2.00000
2 -26.2412 2.00000
3 -25.7946 2.00000
4 -25.7676 2.00000
5 -25.7441 2.00000
6 -24.5156 2.00000
7 -23.8665 2.00000
8 -23.1091 2.00000
9 -22.9183 2.00000
10 -21.1279 2.00000
11 -18.6495 2.00000
12 -17.6620 2.00000
13 -16.2858 2.00000
14 -13.9080 2.00000
15 -13.6826 2.00000
16 -12.5826 2.00000
17 -12.2819 2.00000
18 -11.6831 2.00000
19 -11.5341 2.00000
20 -11.1132 2.00000
21 -10.7108 2.00000
22 -10.4394 2.00000
23 -10.4365 2.00000
24 -10.0095 2.00000
25 -9.3387 2.00000
26 -9.0000 2.00000
27 -8.7957 2.00000
28 -8.4368 2.00000
29 -8.3707 2.00000
30 -8.1429 2.00000
31 -7.9518 2.00000
32 -7.7875 2.00000
33 -7.4945 2.00000
34 -7.2810 2.00000
35 -7.1052 2.00000
36 -6.7187 2.00147
37 -6.4991 2.05517
38 -6.4227 2.06698
39 -6.3273 1.87637
40 -2.2168 -0.00000
41 -0.6234 0.00000
42 -0.4620 0.00000
43 -0.3816 0.00000
44 -0.0420 0.00000
45 0.3687 0.00000
46 0.4315 0.00000
47 0.5137 0.00000
48 0.5701 0.00000
49 0.6804 0.00000
50 0.7101 0.00000
51 0.8335 0.00000
52 0.9198 0.00000
53 1.1330 0.00000
54 1.1601 0.00000
55 1.2246 0.00000
56 1.2422 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-25.367 -0.006 -0.036 -0.021 -0.010 7.745 0.003 0.017
-0.006 -25.336 -0.014 0.030 0.020 0.003 7.730 0.007
-0.036 -0.014 -25.338 0.003 0.007 0.017 0.007 7.730
-0.021 0.030 0.003 -25.343 -0.006 0.010 -0.014 -0.001
-0.010 0.020 0.007 -0.006 -25.371 0.004 -0.009 -0.003
7.745 0.003 0.017 0.010 0.004 2.337 -0.001 -0.007
0.003 7.730 0.007 -0.014 -0.009 -0.001 2.343 -0.003
0.017 0.007 7.730 -0.001 -0.003 -0.007 -0.003 2.344
0.010 -0.014 -0.001 7.733 0.003 -0.005 0.006 -0.000
0.004 -0.009 -0.003 0.003 7.746 -0.001 0.004 0.001
0.002 -0.003 0.001 -0.001 -0.000 -0.004 0.001 -0.002
-0.007 0.007 -0.004 0.002 0.001 0.007 -0.004 0.004
-0.002 -0.001 -0.001 -0.000 -0.001 0.001 0.002 -0.001
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0.003 -0.001 0.002 0.000 -0.002 -0.003 0.005 -0.004
total augmentation occupancy for first ion, spin component: 1
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0.012 0.000 -0.003 -0.001 -0.006 0.094 0.002 -0.007 0.007 -0.046 0.040 -0.003 -0.197 -0.269 0.056 0.071
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0.004 -0.005 0.003 -0.000 0.000 0.040 -0.042 0.018 -0.008 -0.002 1.708 0.083 -0.053 0.032 0.022 0.060
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0.058 -0.005 -0.021 -0.063 -0.043 0.083 0.009 -0.056 -0.075 -0.069 -0.066 -0.022 0.017 -1.112 -0.085 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 7.73819 7.73819 7.73819
Ewald 2796.07529 1203.94160 1469.84551 823.38340 -311.48341 263.11632
Hartree 4041.89624 2665.71219 2783.20251 693.80125 -255.64962 221.30924
E(xc) -330.11697 -330.66144 -330.03291 0.32840 -0.21095 0.11121
Local -7768.56548 -4822.62165 -5179.57619 -1495.82822 545.33147 -500.13461
n-local -103.00447 -103.41113 -100.31483 1.95660 -1.25152 0.60040
augment 208.12381 209.47665 207.11834 -1.89723 1.93753 1.00162
Kinetic 1143.20452 1164.85795 1136.98803 -22.40482 22.18960 15.67826
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.6488682 -4.9676553 -5.0313484 -0.6606222 0.8631000 1.6824528
in kB -2.2069070 -2.3582414 -2.3884778 -0.3136101 0.4097301 0.7986927
external PRESSURE = -2.3178754 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
-----------------------------------------------------------------------------------------------
-.863E-01 0.114E+03 -.234E+02 0.182E+01 -.113E+03 0.216E+02 -.167E+01 -.566E+00 0.183E+01 0.268E-04 0.121E-03 -.131E-02
-.116E+01 -.253E+02 0.121E+03 0.182E+01 0.260E+02 -.121E+03 -.696E+00 -.729E+00 0.385E+00 -.707E-04 -.359E-04 0.758E-04
0.454E+02 -.247E+03 0.403E+02 -.454E+02 0.247E+03 -.395E+02 -.435E-01 -.621E+00 -.779E+00 -.626E-04 -.594E-04 0.656E-04
-.996E+02 -.207E+03 -.121E+03 0.100E+03 0.207E+03 0.121E+03 -.533E+00 -.487E-01 -.586E+00 -.697E-04 -.102E-03 -.258E-04
-.244E+03 -.188E+02 -.788E+02 0.244E+03 0.187E+02 0.798E+02 -.508E+00 0.809E-01 -.938E+00 -.113E-03 -.285E-04 -.220E-04
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0.406E+02 -.145E+02 0.250E+03 -.405E+02 0.143E+02 -.250E+03 -.296E-01 0.240E+00 0.304E+00 -.166E-03 -.629E-04 0.189E-03
-.134E+02 -.817E+02 0.599E+02 0.146E+02 0.848E+02 -.640E+02 -.130E+01 -.316E+01 0.413E+01 -.261E-04 -.103E-04 0.190E-04
0.614E+02 -.719E+02 -.147E+02 -.663E+02 0.738E+02 0.165E+02 0.488E+01 -.195E+01 -.178E+01 -.290E-05 0.422E-05 -.889E-05
-.478E+02 -.854E+02 -.110E+02 0.506E+02 0.902E+02 0.107E+02 -.279E+01 -.475E+01 0.298E+00 -.219E-04 -.216E-04 -.605E-05
0.448E+01 -.389E+02 -.839E+02 -.657E+01 0.387E+02 0.891E+02 0.210E+01 0.177E+00 -.515E+01 -.630E-05 -.888E-05 -.407E-04
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-.504E+02 0.347E+02 -.637E+02 0.501E+02 -.384E+02 0.680E+02 0.340E+00 0.365E+01 -.426E+01 -.209E-04 0.426E-05 -.290E-04
-.547E+02 0.762E+02 0.303E+02 0.559E+02 -.815E+02 -.309E+02 -.123E+01 0.534E+01 0.645E+00 -.173E-04 0.220E-04 0.211E-04
-.653E+02 -.232E+02 0.751E+02 0.675E+02 0.256E+02 -.793E+02 -.224E+01 -.243E+01 0.422E+01 -.122E-04 -.489E-05 0.354E-04
-.277E+02 -.430E+02 0.806E+02 0.305E+02 0.462E+02 -.837E+02 -.291E+01 -.327E+01 0.307E+01 -.206E-04 0.101E-04 0.151E-04
0.632E+02 -.289E+02 0.547E+02 -.684E+02 0.305E+02 -.554E+02 0.516E+01 -.165E+01 0.758E+00 -.218E-04 -.444E-05 0.121E-04
-.529E+01 0.580E+02 0.718E+02 0.581E+01 -.631E+02 -.739E+02 -.596E+00 0.504E+01 0.223E+01 -.321E-04 -.262E-05 0.261E-04
0.993E+02 0.492E+02 0.456E+02 -.107E+03 -.483E+02 -.489E+02 0.734E+01 -.821E+00 0.318E+01 -.493E-05 0.377E-04 -.496E-04
0.770E+02 0.515E+02 -.961E+02 -.801E+02 -.567E+02 0.101E+03 0.320E+01 0.524E+01 -.513E+01 -.172E-04 -.221E-04 0.275E-05
0.340E+02 0.671E+02 -.110E+03 -.384E+02 -.712E+02 0.116E+03 0.451E+01 0.402E+01 -.536E+01 0.375E-04 -.373E-04 0.293E-04
-.120E+02 -.384E+02 0.858E+02 0.171E+02 0.418E+02 -.911E+02 -.531E+01 -.336E+01 0.516E+01 0.165E-04 0.601E-06 -.557E-04
0.490E+02 -.338E+02 -.505E+02 -.476E+02 0.365E+02 0.571E+02 -.147E+01 -.272E+01 -.685E+01 -.641E-05 0.171E-04 -.195E-04
0.799E+02 0.466E+03 0.619E+02 -.538E+02 -.492E+03 -.519E+02 -.260E+02 0.263E+02 -.101E+02 0.565E-05 0.595E-03 -.527E-03
0.319E+03 -.198E+03 -.237E+03 -.320E+03 0.233E+03 0.224E+03 0.102E+01 -.347E+02 0.128E+02 0.324E-03 0.442E-03 -.750E-03
-.238E+03 0.136E+03 -.376E+03 0.274E+03 -.121E+03 0.371E+03 -.362E+02 -.142E+02 0.468E+01 0.645E-03 0.869E-04 -.380E-04
0.317E+03 0.473E+02 0.151E+03 -.352E+03 -.761E+02 -.160E+03 0.350E+02 0.287E+02 0.818E+01 0.458E-04 -.429E-03 -.435E-03
-----------------------------------------------------------------------------------------------
0.261E+02 -.280E+01 -.107E+02 -.227E-12 0.853E-13 0.853E-13 -.261E+02 0.280E+01 0.107E+02 0.317E-03 0.525E-03 -.273E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.60467 7.44117 8.08033 0.063719 0.098468 -0.022300
8.69799 8.76254 6.55808 -0.035354 -0.059858 0.082651
8.70624 10.20503 7.09914 -0.030986 0.003926 0.018877
9.81933 10.26210 8.16878 -0.007952 0.047296 0.032481
10.73102 9.03206 7.90455 0.052555 -0.045696 0.065030
10.19439 8.40833 6.61112 -0.014231 -0.100460 0.055372
8.14888 8.64163 5.13859 0.012262 -0.029604 0.009862
8.98257 10.84387 6.23767 -0.016650 0.003213 0.019883
7.73326 10.57627 7.45339 -0.012091 -0.039832 0.014870
10.37474 11.20921 8.09827 -0.032459 -0.026885 0.019691
9.39530 10.22021 9.18203 0.000307 -0.010572 0.028111
11.79184 9.30581 7.80741 -0.035237 -0.004147 0.018252
10.65653 8.31338 8.73496 0.004219 0.028935 -0.002224
10.42501 7.33839 6.48847 -0.034807 0.017722 0.062224
10.64229 8.92183 5.73865 0.028765 -0.018799 -0.032898
8.75829 9.32430 4.51350 -0.087390 -0.061739 0.001779
7.10532 8.96275 5.01212 -0.079590 -0.022045 0.116996
8.26648 7.63514 4.71098 -0.078644 -0.037173 0.092275
6.00512 5.74739 7.23583 -0.069149 0.056544 -0.100012
5.53647 7.58196 9.53269 0.094681 0.086233 -0.008323
8.13064 6.55456 10.31516 0.099138 -0.071895 0.042889
5.27268 7.97434 6.01375 -0.196934 0.044214 -0.104196
4.84376 7.93296 7.50295 0.025974 -0.002190 -0.192007
6.89788 5.62220 7.62069 0.089540 0.007548 -0.079340
5.90777 8.24227 8.91428 0.046392 0.117486 -0.078796
8.70028 7.03735 9.68878 0.118206 0.090350 -0.098076
4.62072 7.55879 6.60577 0.095717 -0.071040 0.036929
-----------------------------------------------------------------------------------
total drift: 0.005903 -0.004635 0.008167
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -144.5117973537 eV
energy without entropy= -144.5511548548 energy(sigma->0) = -144.52491652
d Force = 0.2498048E-01[ 0.227E-01, 0.272E-01] d Energy = 0.2511352E-01-0.133E-03
d Force =-0.1335977E+02[-0.133E+02,-0.134E+02] d Ewald =-0.1335965E+02-0.115E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.165E-01 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 6.9352
eigenvalue spectrum of G is 25.3987 25.3987 21.3122 9.4042 9.4042 4.5553 1.4899 1.4899 1.3014 1.3014
0.8286 0.8286 0.5393 0.5393 0.2367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 1) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.1431040E-01 (-0.1439777E+01)
number of electron 77.9999932 magnetization
augmentation part 10.9088735 magnetization
free energy = -0.144526100445E+03 energy without entropy= -0.144565437260E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 2) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.2905285E-01 (-0.3906091E-01)
number of electron 77.9999932 magnetization
augmentation part 10.9144995 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8429
0.8429
free energy = -0.144555153294E+03 energy without entropy= -0.144586993340E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 3) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.2664737E-02 (-0.1593675E-02)
number of electron 77.9999932 magnetization
augmentation part 10.9106644 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2353
1.0516 1.4190
free energy = -0.144552488557E+03 energy without entropy= -0.144589031780E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 4) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.1229181E-02 (-0.1664797E-02)
number of electron 77.9999932 magnetization
augmentation part 10.9057272 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0952
1.8284 0.7286 0.7286
free energy = -0.144553717737E+03 energy without entropy= -0.144592420214E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 5) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) : 0.3477752E-03 (-0.8125673E-03)
number of electron 77.9999932 magnetization
augmentation part 10.9078718 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1215
2.1661 0.8833 0.8833 0.5532
free energy = -0.144553369962E+03 energy without entropy= -0.144590943292E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 6) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) :-0.3189344E-03 (-0.7112001E-04)
number of electron 77.9999932 magnetization
augmentation part 10.9087381 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1453
2.3273 1.0510 1.0510 0.6487 0.6487
free energy = -0.144553688896E+03 energy without entropy= -0.144591540935E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 7) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.2397745E-04 (-0.6514235E-05)
number of electron 77.9999932 magnetization
augmentation part 10.9089172 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2220
2.4665 1.5802 1.0262 0.7968 0.7313 0.7313
free energy = -0.144553712874E+03 energy without entropy= -0.144591662003E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 8) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) :-0.4248769E-04 (-0.2752444E-05)
number of electron 77.9999932 magnetization
augmentation part 10.9086733 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2500
2.6068 1.9004 0.9415 0.9415 0.8895 0.7353 0.7353
free energy = -0.144553755361E+03 energy without entropy= -0.144591747978E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 9) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.3441197E-04 (-0.1005802E-05)
number of electron 77.9999932 magnetization
augmentation part 10.9086651 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2721
2.6699 2.1484 1.1707 1.1707 0.8374 0.8374 0.6713 0.6713
free energy = -0.144553789773E+03 energy without entropy= -0.144591833431E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 10) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.3314777E-04 (-0.3173984E-06)
number of electron 77.9999932 magnetization
augmentation part 10.9087212 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2753
2.6725 2.2190 1.2889 1.2889 0.6989 0.6989 0.8302 0.8903 0.8903
free energy = -0.144553822921E+03 energy without entropy= -0.144591857568E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 11) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.3360674E-04 (-0.2084396E-06)
number of electron 77.9999932 magnetization
augmentation part 10.9086850 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3502
2.9715 2.5289 1.4799 1.4799 1.0244 1.0244 0.6833 0.6833 0.8135 0.8135
free energy = -0.144553856528E+03 energy without entropy= -0.144591862383E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 12) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.4011451E-04 (-0.2519549E-06)
number of electron 77.9999932 magnetization
augmentation part 10.9086611 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3864
3.2679 2.5649 1.9587 1.1338 1.1338 0.6923 0.6923 1.0082 1.0082 0.8950
0.8950
free energy = -0.144553896642E+03 energy without entropy= -0.144591899437E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 13) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.1870002E-04 (-0.1030694E-06)
number of electron 77.9999932 magnetization
augmentation part 10.9086653 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4516
3.3576 2.5987 2.5987 1.5825 1.2165 1.0464 1.0464 0.6914 0.6914 0.8728
0.8728 0.8438
free energy = -0.144553915342E+03 energy without entropy= -0.144591904698E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 14) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.1872793E-04 (-0.1038321E-06)
number of electron 77.9999932 magnetization
augmentation part 10.9086926 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6502
5.9768 2.6864 2.5507 1.8833 1.0677 1.0677 1.1175 1.1175 0.6904 0.6904
0.8600 0.8600 0.8847
free energy = -0.144553934070E+03 energy without entropy= -0.144591906099E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 15) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.6430963E-05 (-0.3192080E-07)
number of electron 77.9999932 magnetization
augmentation part 10.9086926 magnetization
free energy = -0.144553940501E+03 energy without entropy= -0.144591914536E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-111.3423 2 -59.5793 3 -58.7014 4 -58.3517 5 -58.2587
6 -58.6792 7 -58.8075 8 -41.8223 9 -41.8356 10 -41.5012
11 -41.4197 12 -41.4570 13 -41.2410 14 -41.8456 15 -41.8114
16 -42.0332 17 -42.1306 18 -41.9988 19 -43.6348 20 -44.2273
21 -43.9133 22 -44.0638 23 -43.1800 24 -79.6788 25 -79.9233
26 -79.5630 27 -79.8381
E-fermi : -6.1935 XC(G=0): -0.9629 alpha+bet : -0.5049
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.2532 2.00000
2 -26.2323 2.00000
3 -25.7892 2.00000
4 -25.7550 2.00000
5 -25.7330 2.00000
6 -24.5247 2.00000
7 -23.8588 2.00000
8 -23.0987 2.00000
9 -22.9117 2.00000
10 -21.1081 2.00000
11 -18.6363 2.00000
12 -17.6524 2.00000
13 -16.2737 2.00000
14 -13.9050 2.00000
15 -13.6908 2.00000
16 -12.5695 2.00000
17 -12.2966 2.00000
18 -11.6582 2.00000
19 -11.5178 2.00000
20 -11.1033 2.00000
21 -10.7159 2.00000
22 -10.4366 2.00000
23 -10.4229 2.00000
24 -10.0036 2.00000
25 -9.3522 2.00000
26 -9.0003 2.00000
27 -8.7893 2.00000
28 -8.4182 2.00000
29 -8.3609 2.00000
30 -8.1217 2.00000
31 -7.9405 2.00000
32 -7.7951 2.00000
33 -7.4991 2.00000
34 -7.2688 2.00000
35 -7.1126 2.00000
36 -6.7157 2.00139
37 -6.5127 2.04648
38 -6.4242 2.06919
39 -6.3236 1.88293
40 -2.1471 -0.00000
41 -0.6150 0.00000
42 -0.4434 0.00000
43 -0.3603 0.00000
44 -0.0219 0.00000
45 0.3774 0.00000
46 0.4344 0.00000
47 0.5170 0.00000
48 0.5640 0.00000
49 0.6875 0.00000
50 0.7171 0.00000
51 0.8347 0.00000
52 0.9224 0.00000
53 1.1340 0.00000
54 1.1640 0.00000
55 1.2217 0.00000
56 1.2432 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-25.354 -0.006 -0.035 -0.021 -0.010 7.738 0.003 0.017
-0.006 -25.325 -0.014 0.030 0.020 0.003 7.724 0.007
-0.035 -0.014 -25.327 0.003 0.006 0.017 0.007 7.725
-0.021 0.030 0.003 -25.331 -0.006 0.010 -0.014 -0.001
-0.010 0.020 0.006 -0.006 -25.359 0.004 -0.009 -0.003
7.738 0.003 0.017 0.010 0.004 2.340 -0.001 -0.007
0.003 7.724 0.007 -0.014 -0.009 -0.001 2.346 -0.003
0.017 0.007 7.725 -0.001 -0.003 -0.007 -0.003 2.347
0.010 -0.014 -0.001 7.727 0.003 -0.005 0.006 -0.000
0.004 -0.009 -0.003 0.003 7.740 -0.001 0.004 0.001
0.003 -0.003 0.001 -0.001 -0.000 -0.003 0.001 -0.002
-0.007 0.007 -0.004 0.002 0.001 0.007 -0.003 0.003
-0.001 -0.000 -0.001 -0.000 -0.001 0.001 0.002 -0.001
-0.000 0.001 -0.000 -0.001 0.000 0.003 -0.002 0.000
0.001 -0.000 0.001 0.000 -0.001 -0.002 0.003 -0.002
-0.003 -0.001 -0.001 -0.001 -0.001 0.002 0.003 -0.001
-0.001 0.002 0.000 -0.001 0.001 0.005 -0.003 0.000
0.002 -0.001 0.002 0.001 -0.002 -0.003 0.005 -0.004
total augmentation occupancy for first ion, spin component: 1
2.002 0.000 -0.001 -0.000 -0.000 0.013 0.000 -0.003 -0.001 -0.006 0.005 0.004 -0.042 -0.097 0.029 0.027
0.000 2.002 -0.001 -0.000 0.000 0.000 0.011 -0.005 -0.000 -0.001 -0.005 -0.003 -0.077 0.013 -0.098 0.044
-0.001 -0.001 2.002 0.000 0.000 -0.003 -0.005 0.011 0.004 0.002 0.003 0.002 0.032 0.029 0.081 -0.021
-0.000 -0.000 0.000 2.003 -0.000 -0.001 -0.001 0.004 0.017 -0.002 -0.001 0.000 -0.099 0.106 0.062 0.060
-0.000 0.000 0.000 -0.000 2.002 -0.006 -0.001 0.003 -0.001 0.011 0.000 -0.000 0.070 0.070 0.009 -0.046
0.013 0.000 -0.003 -0.001 -0.006 0.096 0.001 -0.007 0.007 -0.046 0.042 -0.002 -0.198 -0.275 0.061 0.071
0.000 0.011 -0.005 -0.001 -0.001 0.001 0.087 -0.018 -0.001 -0.016 -0.044 0.004 -0.140 -0.010 -0.278 0.041
-0.003 -0.005 0.011 0.004 0.003 -0.007 -0.018 0.070 0.030 0.012 0.018 -0.003 0.119 0.173 0.279 -0.036
-0.001 -0.000 0.004 0.017 -0.001 0.007 -0.001 0.030 0.113 -0.000 -0.010 0.005 -0.293 0.244 0.285 0.085
-0.006 -0.001 0.002 -0.002 0.011 -0.046 -0.016 0.012 -0.000 0.079 -0.003 0.000 0.259 0.212 -0.025 -0.089
0.005 -0.005 0.003 -0.001 0.000 0.042 -0.044 0.018 -0.010 -0.003 1.709 0.084 -0.040 0.018 0.027 0.054
0.004 -0.003 0.002 0.000 -0.000 -0.002 0.004 -0.003 0.005 0.000 0.084 0.012 -0.045 0.059 -0.026 0.016
-0.042 -0.077 0.032 -0.099 0.070 -0.198 -0.140 0.119 -0.293 0.259 -0.040 -0.045 3.573 -0.171 0.245 -1.147
-0.097 0.013 0.029 0.106 0.070 -0.275 -0.010 0.173 0.244 0.212 0.018 0.059 -0.171 3.634 0.114 0.021
0.029 -0.098 0.081 0.062 0.009 0.061 -0.278 0.279 0.285 -0.025 0.027 -0.026 0.245 0.114 3.514 -0.054
0.027 0.044 -0.021 0.060 -0.046 0.071 0.041 -0.036 0.085 -0.089 0.054 0.016 -1.147 0.021 -0.054 0.395
0.060 -0.007 -0.019 -0.064 -0.043 0.085 0.007 -0.055 -0.077 -0.070 -0.059 -0.021 0.021 -1.122 -0.081 -0.000
-0.017 0.060 -0.050 -0.041 -0.005 -0.022 0.084 -0.088 -0.097 0.003 0.015 0.008 -0.054 -0.081 -1.138 0.014
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.73819 7.73819 7.73819
Ewald 2803.82257 1218.95290 1469.62570 828.39953 -307.07406 272.53252
Hartree 4053.62972 2676.65799 2783.51357 697.41453 -249.11959 229.33449
E(xc) -330.17412 -330.67303 -330.06873 0.33116 -0.22015 0.11479
Local -7789.94094 -4847.33745 -5179.28895 -1504.52910 533.83040 -517.18425
n-local -102.89473 -103.33191 -100.27222 1.97150 -1.28820 0.56641
augment 208.24127 209.38806 207.08925 -1.91248 2.00131 1.01742
Kinetic 1145.04114 1163.78773 1136.71874 -22.12966 22.59239 15.08882
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.5368906 -4.8175235 -4.9444499 -0.4545231 0.7221055 1.4701964
in kB -2.1537491 -2.2869709 -2.3472253 -0.2157708 0.3427974 0.6979305
external PRESSURE = -2.2626485 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
-----------------------------------------------------------------------------------------------
0.346E+01 0.120E+03 -.308E+02 -.180E+01 -.119E+03 0.288E+02 -.165E+01 -.796E+00 0.200E+01 0.353E-03 -.451E-03 -.933E-03
-.346E+01 -.279E+02 0.123E+03 0.415E+01 0.286E+02 -.123E+03 -.673E+00 -.735E+00 0.368E+00 0.229E-03 0.818E-04 -.824E-04
0.447E+02 -.248E+03 0.407E+02 -.447E+02 0.249E+03 -.399E+02 -.470E-01 -.643E+00 -.764E+00 0.182E-03 0.132E-03 -.463E-04
-.100E+03 -.208E+03 -.121E+03 0.101E+03 0.208E+03 0.121E+03 -.524E+00 -.711E-01 -.597E+00 0.108E-03 0.491E-04 -.852E-04
-.245E+03 -.198E+02 -.784E+02 0.245E+03 0.197E+02 0.794E+02 -.545E+00 0.102E+00 -.952E+00 0.102E-03 0.665E-04 -.108E-03
-.212E+03 0.735E+02 0.132E+03 0.213E+03 -.739E+02 -.132E+03 -.853E+00 0.363E+00 -.637E+00 0.168E-03 0.900E-04 -.383E-04
0.405E+02 -.151E+02 0.251E+03 -.404E+02 0.148E+02 -.252E+03 -.126E+00 0.214E+00 0.334E+00 0.169E-03 0.484E-04 -.672E-04
-.134E+02 -.817E+02 0.602E+02 0.147E+02 0.849E+02 -.643E+02 -.130E+01 -.315E+01 0.416E+01 0.155E-04 -.156E-04 0.198E-04
0.614E+02 -.722E+02 -.146E+02 -.663E+02 0.741E+02 0.164E+02 0.488E+01 -.194E+01 -.177E+01 0.384E-04 0.337E-04 -.127E-04
-.478E+02 -.857E+02 -.109E+02 0.506E+02 0.904E+02 0.106E+02 -.279E+01 -.477E+01 0.310E+00 -.732E-05 -.317E-04 -.144E-04
0.428E+01 -.391E+02 -.841E+02 -.638E+01 0.389E+02 0.893E+02 0.208E+01 0.181E+00 -.516E+01 0.263E-04 0.131E-04 -.360E-04
-.955E+02 -.200E+02 -.341E+01 0.101E+03 0.214E+02 0.298E+01 -.536E+01 -.136E+01 0.450E+00 -.226E-04 0.149E-05 -.240E-04
-.509E+02 0.345E+02 -.639E+02 0.505E+02 -.381E+02 0.682E+02 0.338E+00 0.365E+01 -.428E+01 0.238E-04 0.175E-04 -.300E-04
-.550E+02 0.765E+02 0.302E+02 0.562E+02 -.819E+02 -.308E+02 -.123E+01 0.538E+01 0.621E+00 0.130E-04 0.411E-04 0.609E-05
-.652E+02 -.230E+02 0.754E+02 0.675E+02 0.253E+02 -.796E+02 -.223E+01 -.241E+01 0.423E+01 0.220E-05 0.178E-05 0.369E-04
-.275E+02 -.429E+02 0.811E+02 0.304E+02 0.461E+02 -.843E+02 -.290E+01 -.328E+01 0.312E+01 0.122E-04 -.267E-05 0.188E-04
0.633E+02 -.291E+02 0.546E+02 -.685E+02 0.307E+02 -.552E+02 0.514E+01 -.164E+01 0.696E+00 0.283E-04 0.139E-04 -.247E-04
-.498E+01 0.582E+02 0.720E+02 0.547E+01 -.633E+02 -.741E+02 -.559E+00 0.506E+01 0.220E+01 0.183E-04 0.861E-05 -.348E-05
0.994E+02 0.493E+02 0.450E+02 -.107E+03 -.484E+02 -.483E+02 0.736E+01 -.822E+00 0.313E+01 0.636E-04 -.247E-04 0.822E-05
0.759E+02 0.512E+02 -.972E+02 -.789E+02 -.563E+02 0.102E+03 0.307E+01 0.523E+01 -.520E+01 -.833E-05 -.369E-04 0.153E-04
0.331E+02 0.682E+02 -.110E+03 -.374E+02 -.723E+02 0.115E+03 0.441E+01 0.409E+01 -.533E+01 -.303E-04 -.720E-04 0.659E-04
-.918E+01 -.402E+02 0.870E+02 0.139E+02 0.437E+02 -.923E+02 -.498E+01 -.352E+01 0.528E+01 0.382E-04 0.118E-04 -.673E-04
0.489E+02 -.355E+02 -.499E+02 -.473E+02 0.383E+02 0.565E+02 -.148E+01 -.289E+01 -.679E+01 -.147E-04 -.678E-05 0.209E-04
0.805E+02 0.466E+03 0.632E+02 -.544E+02 -.492E+03 -.536E+02 -.260E+02 0.263E+02 -.969E+01 -.182E-03 0.174E-04 0.107E-05
0.322E+03 -.200E+03 -.235E+03 -.323E+03 0.235E+03 0.222E+03 0.163E+01 -.347E+02 0.133E+02 -.618E-04 -.236E-03 0.139E-03
-.237E+03 0.136E+03 -.377E+03 0.273E+03 -.122E+03 0.372E+03 -.359E+02 -.147E+02 0.470E+01 0.163E-03 -.133E-03 0.479E-04
0.317E+03 0.516E+02 0.150E+03 -.350E+03 -.820E+02 -.157E+03 0.336E+02 0.304E+02 0.707E+01 -.903E-04 -.316E-03 -.690E-04
-----------------------------------------------------------------------------------------------
0.266E+02 -.365E+01 -.108E+02 -.341E-12 0.199E-12 0.000E+00 -.266E+02 0.364E+01 0.108E+02 0.134E-02 -.697E-03 -.126E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.61559 7.44833 8.07444 0.014357 0.052204 0.031351
8.69485 8.75889 6.56650 0.016812 -0.051564 0.050235
8.70326 10.20257 7.10429 -0.025011 -0.019170 0.035100
9.81643 10.26159 8.17388 0.007585 -0.019886 0.003399
10.73055 9.03032 7.90963 -0.040195 -0.010412 0.038927
10.19182 8.40245 6.61759 -0.022100 0.019302 0.049499
8.14107 8.63536 5.14933 -0.075022 -0.051931 0.040361
8.97874 10.83799 6.24133 -0.007273 0.031015 0.005767
7.72938 10.57242 7.45786 -0.008282 -0.033874 0.017035
10.37014 11.20789 8.10158 -0.006559 0.010119 0.019178
9.39530 10.21927 9.18800 -0.013849 -0.009711 0.031047
11.78878 9.30466 7.81014 0.026428 0.015434 0.012165
10.65715 8.31440 8.74142 0.004300 0.013119 0.012204
10.41926 7.33347 6.50058 -0.017319 -0.045851 0.049572
10.63807 8.91260 5.74150 0.034648 -0.030948 -0.011498
8.74491 9.31406 4.51810 -0.057056 -0.030034 -0.028619
7.09452 8.95655 5.03332 -0.027228 -0.030726 0.099335
8.25160 7.62556 4.72748 -0.073773 -0.027654 0.080406
6.01024 5.76001 7.22479 -0.070065 0.078936 -0.104677
5.56338 7.60032 9.52574 0.059971 0.125044 -0.014711
8.15509 6.55205 10.30787 0.130062 -0.041650 -0.001786
5.24380 7.98204 5.98542 -0.255231 -0.012797 -0.031338
4.84925 7.93940 7.48585 0.032610 -0.026543 -0.169248
6.90530 5.63484 7.60421 0.100061 -0.023318 -0.058749
5.91937 8.26025 8.89722 0.060517 0.072846 -0.057956
8.71614 7.04630 9.68082 0.060270 0.050656 -0.062560
4.62548 7.54223 6.59902 0.151340 -0.002606 -0.034439
-----------------------------------------------------------------------------------
total drift: 0.023483 -0.015416 0.001094
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -144.5539405014 eV
energy without entropy= -144.5919145365 energy(sigma->0) = -144.56659851
d Force = 0.4203767E-01[ 0.382E-01, 0.459E-01] d Energy = 0.4214315E-01-0.105E-03
d Force =-0.2253945E+02[-0.225E+02,-0.226E+02] d Ewald =-0.2253878E+02-0.674E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.139E-01 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 6.6486
eigenvalue spectrum of G is 26.8611 19.5258 19.5258 9.9508 5.8842 5.8842 3.2607 3.2607 1.0823 1.0823
1.0057 1.0057 0.1557 0.6217 0.6217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 1) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.1431504E-01 (-0.4561740E+00)
number of electron 77.9999962 magnetization
augmentation part 10.9104182 magnetization
free energy = -0.144568249107E+03 energy without entropy= -0.144605779365E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 2) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) :-0.8027518E-02 (-0.1021295E-01)
number of electron 77.9999962 magnetization
augmentation part 10.9110815 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9315
0.9315
free energy = -0.144576276626E+03 energy without entropy= -0.144612972924E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 3) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) : 0.4327091E-03 (-0.3369221E-03)
number of electron 77.9999962 magnetization
augmentation part 10.9091179 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3517
0.9245 1.7788
free energy = -0.144575843917E+03 energy without entropy= -0.144613355153E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 4) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.4219919E-03 (-0.2418240E-03)
number of electron 77.9999962 magnetization
augmentation part 10.9085697 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3012
2.2006 0.9194 0.7836
free energy = -0.144576265909E+03 energy without entropy= -0.144612618402E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 5) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1148009E-03 (-0.4750300E-04)
number of electron 77.9999962 magnetization
augmentation part 10.9087381 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3355
2.3238 1.1459 1.1459 0.7262
free energy = -0.144576380709E+03 energy without entropy= -0.144613226922E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 6) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1431941E-04 (-0.9273366E-05)
number of electron 77.9999962 magnetization
augmentation part 10.9091587 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2289
2.3497 1.2029 1.2029 0.6944 0.6944
free energy = -0.144576395029E+03 energy without entropy= -0.144613373593E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 7) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.4255679E-05 (-0.2099831E-05)
number of electron 77.9999962 magnetization
augmentation part 10.9091587 magnetization
free energy = -0.144576399285E+03 energy without entropy= -0.144613255225E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-111.3284 2 -59.5545 3 -58.6903 4 -58.3453 5 -58.2509
6 -58.6724 7 -58.7972 8 -41.8223 9 -41.8291 10 -41.4737
11 -41.4212 12 -41.4511 13 -41.2217 14 -41.8159 15 -41.8021
16 -42.0201 17 -42.1463 18 -41.9953 19 -43.5931 20 -44.2352
21 -43.9161 22 -44.0854 23 -43.2005 24 -79.6775 25 -79.9199
26 -79.5670 27 -79.8559
E-fermi : -6.1895 XC(G=0): -0.9641 alpha+bet : -0.5049
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.2466 2.00000
2 -26.2245 2.00000
3 -25.7819 2.00000
4 -25.7426 2.00000
5 -25.7210 2.00000
6 -24.5432 2.00000
7 -23.8600 2.00000
8 -23.0921 2.00000
9 -22.9039 2.00000
10 -21.1014 2.00000
11 -18.6306 2.00000
12 -17.6444 2.00000
13 -16.2697 2.00000
14 -13.8925 2.00000
15 -13.6907 2.00000
16 -12.5600 2.00000
17 -12.3214 2.00000
18 -11.6432 2.00000
19 -11.5097 2.00000
20 -11.1032 2.00000
21 -10.7156 2.00000
22 -10.4307 2.00000
23 -10.4217 2.00000
24 -9.9976 2.00000
25 -9.3600 2.00000
26 -8.9976 2.00000
27 -8.7869 2.00000
28 -8.4052 2.00000
29 -8.3535 2.00000
30 -8.1174 2.00000
31 -7.9357 2.00000
32 -7.8032 2.00000
33 -7.4978 2.00000
34 -7.2601 2.00000
35 -7.1136 2.00000
36 -6.7179 2.00120
37 -6.5221 2.04040
38 -6.4280 2.07058
39 -6.3209 1.88782
40 -2.1126 -0.00000
41 -0.6087 0.00000
42 -0.4325 0.00000
43 -0.3387 0.00000
44 -0.0083 0.00000
45 0.3859 0.00000
46 0.4384 0.00000
47 0.5105 0.00000
48 0.5640 0.00000
49 0.6967 0.00000
50 0.7283 0.00000
51 0.8366 0.00000
52 0.9055 0.00000
53 1.1386 0.00000
54 1.1676 0.00000
55 1.2224 0.00000
56 1.2426 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-25.342 -0.006 -0.034 -0.020 -0.010 7.731 0.003 0.016
-0.006 -25.314 -0.014 0.029 0.019 0.003 7.718 0.006
-0.034 -0.014 -25.316 0.003 0.006 0.016 0.006 7.719
-0.020 0.029 0.003 -25.320 -0.006 0.009 -0.014 -0.001
-0.010 0.019 0.006 -0.006 -25.347 0.004 -0.009 -0.003
7.731 0.003 0.016 0.009 0.004 2.343 -0.001 -0.007
0.003 7.718 0.006 -0.014 -0.009 -0.001 2.349 -0.003
0.016 0.006 7.719 -0.001 -0.003 -0.007 -0.003 2.350
0.009 -0.014 -0.001 7.721 0.003 -0.005 0.006 -0.000
0.004 -0.009 -0.003 0.003 7.733 -0.001 0.004 0.001
0.002 -0.003 0.001 -0.001 -0.000 -0.003 0.001 -0.002
-0.007 0.007 -0.004 0.002 0.001 0.006 -0.003 0.003
-0.002 -0.000 -0.000 -0.000 -0.001 0.001 0.002 -0.001
-0.000 0.001 0.000 -0.001 0.000 0.003 -0.002 0.000
0.001 -0.000 0.001 0.000 -0.001 -0.001 0.003 -0.002
-0.003 -0.001 -0.000 -0.001 -0.001 0.002 0.003 -0.002
-0.001 0.002 0.000 -0.001 0.001 0.005 -0.003 0.000
0.002 -0.001 0.002 0.001 -0.002 -0.003 0.005 -0.004
total augmentation occupancy for first ion, spin component: 1
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0.000 2.002 -0.001 0.000 0.000 0.000 0.012 -0.005 -0.000 -0.001 -0.005 -0.003 -0.079 0.015 -0.099 0.045
-0.001 -0.001 2.002 0.000 0.000 -0.003 -0.005 0.011 0.004 0.002 0.003 0.002 0.031 0.028 0.081 -0.020
-0.000 0.000 0.000 2.003 -0.000 -0.001 -0.000 0.004 0.018 -0.002 -0.001 0.000 -0.100 0.107 0.061 0.061
-0.000 0.000 0.000 -0.000 2.002 -0.006 -0.001 0.002 -0.001 0.011 0.000 -0.000 0.069 0.070 0.010 -0.045
0.013 0.000 -0.003 -0.001 -0.006 0.097 0.001 -0.006 0.007 -0.047 0.041 -0.002 -0.198 -0.278 0.066 0.071
-0.000 0.012 -0.005 -0.000 -0.001 0.001 0.088 -0.019 -0.000 -0.016 -0.044 0.004 -0.143 -0.007 -0.282 0.042
-0.003 -0.005 0.011 0.004 0.002 -0.006 -0.019 0.070 0.030 0.012 0.018 -0.003 0.117 0.172 0.280 -0.035
-0.001 -0.000 0.004 0.018 -0.001 0.007 -0.000 0.030 0.115 0.000 -0.010 0.006 -0.296 0.247 0.286 0.086
-0.006 -0.001 0.002 -0.002 0.011 -0.047 -0.016 0.012 0.000 0.080 -0.002 0.000 0.258 0.214 -0.025 -0.088
0.005 -0.005 0.003 -0.001 0.000 0.041 -0.044 0.018 -0.010 -0.002 1.709 0.085 -0.034 0.016 0.029 0.051
0.004 -0.003 0.002 0.000 -0.000 -0.002 0.004 -0.003 0.006 0.000 0.085 0.012 -0.044 0.058 -0.025 0.016
-0.041 -0.079 0.031 -0.100 0.069 -0.198 -0.143 0.117 -0.296 0.258 -0.034 -0.044 3.592 -0.166 0.236 -1.154
-0.098 0.015 0.028 0.107 0.070 -0.278 -0.007 0.172 0.247 0.214 0.016 0.058 -0.166 3.659 0.111 0.019
0.032 -0.099 0.081 0.061 0.010 0.066 -0.282 0.280 0.286 -0.025 0.029 -0.025 0.236 0.111 3.550 -0.050
0.027 0.045 -0.020 0.061 -0.045 0.071 0.042 -0.035 0.086 -0.088 0.051 0.016 -1.154 0.019 -0.050 0.398
0.060 -0.008 -0.018 -0.065 -0.043 0.086 0.007 -0.055 -0.078 -0.070 -0.057 -0.021 0.019 -1.132 -0.081 0.001
-0.019 0.061 -0.050 -0.041 -0.005 -0.024 0.085 -0.089 -0.098 0.003 0.013 0.008 -0.051 -0.080 -1.152 0.012
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.73819 7.73819 7.73819
Ewald 2809.19774 1226.25186 1470.28637 828.85932 -301.28401 278.44928
Hartree 4060.42865 2682.83621 2784.14515 698.78445 -243.24209 234.08467
E(xc) -330.20733 -330.68534 -330.09257 0.32634 -0.22198 0.11762
Local -7803.14611 -4860.28576 -5180.25416 -1506.62888 521.89007 -527.72083
n-local -102.77162 -103.28929 -100.22851 1.91580 -1.23955 0.57476
augment 208.30655 209.35032 207.07050 -1.89921 2.02481 1.02333
Kinetic 1146.06007 1163.25370 1136.57531 -21.80059 22.74255 14.76313
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.3938676 -4.8301210 -4.7597102 -0.4427706 0.6698081 1.2919574
in kB -2.0858533 -2.2929512 -2.2595258 -0.2101917 0.3179708 0.6133170
external PRESSURE = -2.2127768 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
-----------------------------------------------------------------------------------------------
0.583E+01 0.124E+03 -.342E+02 -.412E+01 -.123E+03 0.321E+02 -.169E+01 -.900E+00 0.205E+01 -.581E-02 0.121E-03 -.366E-02
-.479E+01 -.288E+02 0.124E+03 0.546E+01 0.295E+02 -.124E+03 -.694E+00 -.696E+00 0.363E+00 -.605E-02 -.361E-02 0.262E-02
0.445E+02 -.249E+03 0.410E+02 -.444E+02 0.250E+03 -.402E+02 -.467E-01 -.671E+00 -.747E+00 -.477E-02 -.162E-02 0.165E-02
-.100E+03 -.209E+03 -.121E+03 0.101E+03 0.209E+03 0.122E+03 -.487E+00 -.390E-02 -.625E+00 -.290E-02 -.252E-02 0.209E-02
-.246E+03 -.204E+02 -.783E+02 0.246E+03 0.202E+02 0.793E+02 -.543E+00 0.900E-01 -.940E+00 -.209E-02 -.226E-02 0.199E-02
-.213E+03 0.733E+02 0.133E+03 0.214E+03 -.737E+02 -.132E+03 -.850E+00 0.295E+00 -.654E+00 -.250E-02 -.227E-02 0.280E-02
0.405E+02 -.155E+02 0.252E+03 -.404E+02 0.152E+02 -.252E+03 -.897E-01 0.208E+00 0.344E+00 -.960E-02 -.263E-02 0.155E-02
-.134E+02 -.818E+02 0.604E+02 0.147E+02 0.850E+02 -.645E+02 -.130E+01 -.315E+01 0.418E+01 -.955E-03 0.197E-03 -.964E-04
0.615E+02 -.723E+02 -.146E+02 -.664E+02 0.742E+02 0.164E+02 0.489E+01 -.193E+01 -.178E+01 -.123E-02 -.440E-03 -.105E-03
-.478E+02 -.857E+02 -.108E+02 0.505E+02 0.904E+02 0.105E+02 -.277E+01 -.474E+01 0.316E+00 -.531E-04 0.274E-03 0.386E-03
0.419E+01 -.392E+02 -.842E+02 -.630E+01 0.391E+02 0.894E+02 0.208E+01 0.173E+00 -.517E+01 -.506E-03 -.518E-03 0.363E-03
-.956E+02 -.201E+02 -.336E+01 0.101E+03 0.215E+02 0.292E+01 -.536E+01 -.135E+01 0.452E+00 0.513E-03 -.265E-03 0.334E-03
-.511E+02 0.343E+02 -.639E+02 0.508E+02 -.379E+02 0.682E+02 0.334E+00 0.363E+01 -.428E+01 -.528E-03 -.686E-03 0.609E-03
-.550E+02 0.765E+02 0.301E+02 0.562E+02 -.818E+02 -.306E+02 -.121E+01 0.534E+01 0.600E+00 -.432E-03 -.497E-03 0.476E-03
-.653E+02 -.227E+02 0.755E+02 0.675E+02 0.251E+02 -.798E+02 -.223E+01 -.239E+01 0.424E+01 0.106E-03 -.200E-03 -.609E-04
-.274E+02 -.427E+02 0.814E+02 0.302E+02 0.460E+02 -.845E+02 -.289E+01 -.326E+01 0.314E+01 -.111E-02 0.154E-03 -.543E-03
0.635E+02 -.293E+02 0.545E+02 -.688E+02 0.310E+02 -.551E+02 0.517E+01 -.165E+01 0.663E+00 -.199E-02 -.426E-03 0.823E-04
-.486E+01 0.584E+02 0.721E+02 0.534E+01 -.635E+02 -.742E+02 -.547E+00 0.508E+01 0.218E+01 -.161E-02 -.178E-03 0.179E-03
0.991E+02 0.491E+02 0.448E+02 -.106E+03 -.482E+02 -.479E+02 0.729E+01 -.858E+00 0.309E+01 -.889E-03 0.791E-03 -.757E-03
0.757E+02 0.507E+02 -.980E+02 -.787E+02 -.558E+02 0.103E+03 0.304E+01 0.521E+01 -.526E+01 -.803E-04 0.223E-05 -.276E-03
0.324E+02 0.692E+02 -.110E+03 -.366E+02 -.734E+02 0.115E+03 0.435E+01 0.417E+01 -.532E+01 -.685E-03 -.126E-02 0.972E-03
-.766E+01 -.409E+02 0.880E+02 0.123E+02 0.445E+02 -.934E+02 -.483E+01 -.361E+01 0.541E+01 -.173E-02 -.127E-04 0.103E-03
0.487E+02 -.367E+02 -.494E+02 -.472E+02 0.396E+02 0.561E+02 -.150E+01 -.300E+01 -.676E+01 -.957E-03 0.304E-03 -.208E-02
0.804E+02 0.467E+03 0.643E+02 -.545E+02 -.493E+03 -.550E+02 -.259E+02 0.265E+02 -.938E+01 0.351E-02 0.770E-02 -.871E-02
0.323E+03 -.202E+03 -.235E+03 -.325E+03 0.236E+03 0.221E+03 0.182E+01 -.346E+02 0.135E+02 0.719E-02 0.977E-02 -.129E-01
-.237E+03 0.136E+03 -.378E+03 0.273E+03 -.121E+03 0.373E+03 -.357E+02 -.151E+02 0.470E+01 0.498E-02 0.232E-02 -.514E-02
0.316E+03 0.538E+02 0.148E+03 -.349E+03 -.851E+02 -.155E+03 0.329E+02 0.313E+02 0.629E+01 -.249E-02 -.839E-03 -.111E-01
-----------------------------------------------------------------------------------------------
0.267E+02 -.401E+01 -.106E+02 -.171E-12 0.568E-13 -.142E-12 -.267E+02 0.399E+01 0.107E+02 -.327E-01 0.140E-02 -.292E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.61839 7.45091 8.07270 0.020027 0.031169 0.007771
8.69508 8.75591 6.57045 -0.033472 0.007609 0.043789
8.70186 10.20162 7.10731 -0.026674 -0.084111 0.047528
9.81447 10.25945 8.17717 0.061125 0.091769 -0.034334
10.72976 9.03056 7.91196 -0.026077 -0.041521 0.084056
10.19076 8.40156 6.62176 0.009046 -0.088951 0.002890
8.13442 8.63127 5.15553 0.026343 -0.050844 0.060275
8.97639 10.83487 6.24389 0.003830 0.056880 -0.012224
7.72745 10.56927 7.46090 -0.013962 -0.026592 0.019314
10.36805 11.20843 8.10341 -0.036910 -0.049135 0.029782
9.39510 10.21856 9.19116 -0.028679 -0.016065 0.050807
11.78808 9.30468 7.81202 0.022355 0.021677 0.010736
10.65738 8.31466 8.74538 0.007680 0.032669 -0.019040
10.41681 7.32940 6.50780 -0.022758 0.027204 0.055115
10.63730 8.90695 5.74303 0.038046 -0.024474 -0.007272
8.73660 9.30811 4.51995 -0.067766 -0.038843 -0.025419
7.08934 8.95248 5.04670 -0.084333 -0.010614 0.085510
8.24224 7.62014 4.73760 -0.075077 -0.038943 0.061316
6.01204 5.76994 7.21509 0.039247 0.062435 -0.059786
5.57524 7.61405 9.52352 0.032577 0.119074 0.003468
8.17056 6.55019 10.30128 0.135936 -0.037505 -0.002011
5.22730 7.98169 5.96976 -0.225521 -0.000231 -0.050538
4.85410 7.94491 7.47578 0.036818 -0.038031 -0.149495
6.90994 5.63895 7.59330 -0.013687 -0.003637 -0.096137
5.92706 8.26977 8.88914 0.044342 0.088888 -0.055554
8.72393 7.05426 9.67512 0.056234 0.024515 -0.028592
4.62980 7.53325 6.59620 0.121311 -0.014392 -0.021954
-----------------------------------------------------------------------------------
total drift: 0.020418 -0.020824 -0.001088
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -144.5763992846 eV
energy without entropy= -144.6132552248 energy(sigma->0) = -144.58868460
d Force = 0.2252323E-01[ 0.209E-01, 0.242E-01] d Energy = 0.2245878E-01 0.644E-04
d Force =-0.1333472E+02[-0.133E+02,-0.134E+02] d Ewald =-0.1333475E+02 0.302E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.131E-01 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 5.5887
eigenvalue spectrum of G is 17.7679 16.4054 16.4054 8.7665 8.2246 8.2246 1.3299 1.3299 0.0310 1.0833
1.0833 0.6307 0.6307 0.9586 0.9586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 1) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) : 0.6251148E-02 (-0.1195493E+01)
number of electron 77.9999989 magnetization
augmentation part 10.9070503 magnetization
free energy = -0.144570143881E+03 energy without entropy= -0.144605770304E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 2) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) :-0.2240016E-01 (-0.2676513E-01)
number of electron 77.9999989 magnetization
augmentation part 10.9133046 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9362
0.9362
free energy = -0.144592544044E+03 energy without entropy= -0.144626588225E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 3) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) : 0.1160015E-03 (-0.7529758E-03)
number of electron 77.9999989 magnetization
augmentation part 10.9119719 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4281
1.0942 1.7620
free energy = -0.144592428042E+03 energy without entropy= -0.144626878280E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 4) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.5408139E-03 (-0.2706427E-03)
number of electron 77.9999989 magnetization
augmentation part 10.9105753 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4401
2.2472 1.0365 1.0365
free energy = -0.144592968856E+03 energy without entropy= -0.144626787592E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 5) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.9170442E-04 (-0.9319369E-04)
number of electron 77.9999989 magnetization
augmentation part 10.9109682 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2388
2.2980 1.0408 1.0408 0.5755
free energy = -0.144593060560E+03 energy without entropy= -0.144624965567E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 6) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.6482822E-04 (-0.2215596E-04)
number of electron 77.9999988 magnetization
augmentation part 10.9108827 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0935
2.2984 1.0292 1.0292 0.5555 0.5555
free energy = -0.144592995732E+03 energy without entropy= -0.144623937383E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 7) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) : 0.5898814E-04 (-0.1134370E-05)
number of electron 77.9999988 magnetization
augmentation part 10.9108740 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3513
2.0350 2.3414 1.0032 1.0032 0.8626 0.8626
free energy = -0.144592936744E+03 energy without entropy= -0.144623716596E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 8) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) : 0.1419482E-04 ( 0.1023110E-04)
number of electron 77.9999989 magnetization
augmentation part 10.9110892 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3556
2.9257 2.3437 1.0670 1.0670 0.7783 0.7783 0.5290
free energy = -0.144592922549E+03 energy without entropy= -0.144626467828E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 9) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.1737846E-03 (-0.1647260E-04)
number of electron 77.9999989 magnetization
augmentation part 10.9110121 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4352
3.9940 2.3658 1.1274 1.1274 0.7595 0.7595 0.6738 0.6738
free energy = -0.144593096334E+03 energy without entropy= -0.144627566879E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 10) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.8323634E-04 ( 0.1072445E-05)
number of electron 77.9999989 magnetization
augmentation part 10.9109677 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2930
1.8299 1.8299 2.3329 1.1947 1.1947 0.8011 0.8011 0.8264 0.8264
free energy = -0.144593179570E+03 energy without entropy= -0.144628189325E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 11) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) : 0.2018629E-03 ( 0.2717609E-04)
number of electron 77.9999989 magnetization
augmentation part 10.9110221 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4919
2.8147 2.8147 2.3864 1.3384 1.3384 1.0026 1.0026 0.7432 0.7389 0.7389
free energy = -0.144592977707E+03 energy without entropy= -0.144624757879E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 12) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.1551891E-03 ( 0.3135541E-04)
number of electron 77.9999988 magnetization
augmentation part 10.9104830 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4731
3.2209 3.2209 2.4583 1.4096 1.4096 0.7330 0.7330 0.9275 0.9275 0.7036
0.4603
free energy = -0.144592822518E+03 energy without entropy= -0.144622742266E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 13) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.2118714E-03 (-0.4750380E-05)
number of electron 77.9999988 magnetization
augmentation part 10.9103518 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4249
3.4248 3.4248 2.4600 1.4101 1.4101 0.9383 0.9383 0.7317 0.7248 0.7248
0.4555 0.4555
free energy = -0.144592610647E+03 energy without entropy= -0.144620961761E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 14) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) : 0.1150478E-03 (-0.8716532E-05)
number of electron 77.9999988 magnetization
augmentation part 10.9102875 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3179
3.3233 3.3233 2.4697 1.4118 1.4118 0.9531 0.9531 0.7279 0.7140 0.7140
0.4957 0.4957 0.1396
free energy = -0.144592495599E+03 energy without entropy= -0.144620605053E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 15) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.1379564E-04 ( 0.2650773E-05)
number of electron 77.9999988 magnetization
augmentation part 10.9103449 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2624
2.0605 2.1189 2.1189 2.5073 1.6682 1.2606 0.9705 0.9705 0.7505 0.7505
0.6994 0.6128 0.5924 0.5924
free energy = -0.144592509395E+03 energy without entropy= -0.144621080213E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 16) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.2124280E-03 ( 0.6046379E-04)
number of electron 77.9999988 magnetization
augmentation part 10.9104231 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2520
2.4990 2.6031 2.0233 2.0233 1.7621 1.2288 0.9347 0.9347 0.8138 0.8138
0.6135 0.6135 0.7244 0.5958 0.5958
free energy = -0.144592721823E+03 energy without entropy= -0.144623821729E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 17) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.2309418E-03 (-0.1556449E-04)
number of electron 77.9999988 magnetization
augmentation part 10.9106929 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2920
3.7967 2.6012 1.6738 1.6738 1.5764 1.0842 1.0842 1.2437 1.2437 0.5959
0.5959 0.8872 0.6742 0.6742 0.7340 0.5320
free energy = -0.144592952765E+03 energy without entropy= -0.144623980245E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 18) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1264171E-03 ( 0.3013549E-04)
number of electron 77.9999989 magnetization
augmentation part 10.9107844 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3653
4.4759 2.4922 2.4922 1.3967 1.3967 1.5467 1.5467 1.1528 1.1528 0.5937
0.5937 0.7170 0.7170 0.8113 0.8113 0.6562 0.6562
free energy = -0.144593079182E+03 energy without entropy= -0.144625100299E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 19) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.1634582E-03 (-0.3851439E-05)
number of electron 77.9999989 magnetization
augmentation part 10.9107841 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3193
4.6271 2.5563 2.5563 1.3763 1.3763 1.5943 1.5943 1.1469 1.1469 0.5931
0.5931 0.7239 0.7239 0.8114 0.8114 0.6506 0.6506 0.2148
free energy = -0.144593242640E+03 energy without entropy= -0.144624685031E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 20) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.7193191E-04 ( 0.1659498E-04)
number of electron 77.9999989 magnetization
augmentation part 10.9108328 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4274
5.3963 2.6190 2.6190 2.1392 2.1392 1.3712 1.3712 1.1457 1.1457 0.5938
0.5938 0.8465 0.8465 0.6806 0.6806 0.8204 0.8204 0.6456 0.6456
free energy = -0.144593314572E+03 energy without entropy= -0.144625321670E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 21) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.8144308E-04 ( 0.1403018E-04)
number of electron 77.9999989 magnetization
augmentation part 10.9108145 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4248
5.6529 2.4510 2.4510 2.5790 2.5790 1.3878 1.3878 1.1542 1.1542 0.9031
0.9031 0.5941 0.5941 0.6917 0.6917 0.8201 0.8201 0.6454 0.6454 0.3892
free energy = -0.144593396015E+03 energy without entropy= -0.144625720060E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 22) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.6403075E-04 (-0.2488953E-05)
number of electron 77.9999989 magnetization
augmentation part 10.9109693 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4924
6.0075 4.1686 2.5240 2.2119 2.2119 1.4075 1.4075 1.0656 1.0656 1.2230
1.2230 0.5940 0.5940 0.7048 0.7048 0.8050 0.8050 0.6567 0.6567 0.6517
0.6517
free energy = -0.144593460046E+03 energy without entropy= -0.144625675820E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 23) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.4910844E-04 ( 0.5946019E-05)
number of electron 77.9999989 magnetization
augmentation part 10.9109419 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5660
6.2610 6.1220 1.4146 1.4146 2.3110 2.3110 2.0995 1.2362 1.2362 1.2492
1.2492 0.5939 0.5939 0.7858 0.7858 0.6900 0.6900 0.8115 0.8115 0.6282
0.6282 0.5283
free energy = -0.144593509154E+03 energy without entropy= -0.144625465243E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 24) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.7580535E-04 ( 0.2521917E-05)
number of electron 77.9999989 magnetization
augmentation part 10.9107788 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5338
6.3426 6.4456 2.5231 1.4169 1.4169 1.9804 1.9804 1.3235 1.3235 1.2752
1.2752 0.5940 0.5940 0.8152 0.8152 0.7566 0.7566 0.6703 0.6703 0.6330
0.6330 0.5176 0.5176
free energy = -0.144593584959E+03 energy without entropy= -0.144625119511E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 25) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.5947901E-04 (-0.1193189E-04)
number of electron 77.9999989 magnetization
augmentation part 10.9106492 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4683
6.3445 6.4374 2.5214 1.4171 1.4171 1.9729 1.9729 1.3215 1.3215 1.2754
1.2754 0.5940 0.5940 0.8168 0.8168 0.7503 0.7503 0.6620 0.6620 0.6343
0.6343 0.4815 0.4815 0.0838
free energy = -0.144593644438E+03 energy without entropy= -0.144625025011E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 26) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) : 0.3283966E-04 (-0.2026322E-05)
number of electron 77.9999989 magnetization
augmentation part 10.9106313 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4335
6.2525 6.3442 2.5749 1.4168 1.4168 2.0098 1.4597 1.4597 1.4851 1.4851
1.0875 0.5939 0.5939 0.8192 0.8192 0.7839 0.7839 0.6802 0.6802 0.6374
0.6374 0.5393 0.5393 0.3785 0.3581
free energy = -0.144593611599E+03 energy without entropy= -0.144624984081E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 27) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) : 0.6545218E-04 (-0.6569931E-06)
number of electron 77.9999989 magnetization
augmentation part 10.9107839 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4767
7.0053 6.2059 3.2506 2.3807 1.4139 1.4139 0.7210 1.5941 1.2803 1.2803
1.3826 0.5937 0.5937 1.0667 0.7744 0.7744 0.7233 0.7233 0.8510 0.8510
0.6003 0.6003 0.6509 0.6509 0.5673 0.4434
free energy = -0.144593546147E+03 energy without entropy= -0.144625202919E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 28) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.4620642E-04 (-0.2146072E-05)
number of electron 77.9999989 magnetization
augmentation part 10.9108128 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4898
7.3515 6.1456 3.2279 2.4126 1.4123 1.4123 0.8675 1.7578 1.7578 1.0388
1.0388 1.1553 1.1553 0.5937 0.5937 1.0974 0.6984 0.6984 0.8922 0.7692
0.7692 0.7044 0.6286 0.6286 0.5131 0.5131 0.3915
free energy = -0.144593592353E+03 energy without entropy= -0.144625035587E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 29) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) : 0.9856330E-05 (-0.1784303E-05)
number of electron 77.9999989 magnetization
augmentation part 10.9108128 magnetization
free energy = -0.144593582497E+03 energy without entropy= -0.144625027836E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-111.2941 2 -59.5312 3 -58.6704 4 -58.3189 5 -58.2200
6 -58.6477 7 -58.7880 8 -41.7978 9 -41.8133 10 -41.4760
11 -41.3749 12 -41.4149 13 -41.1990 14 -41.8073 15 -41.7831
16 -42.0103 17 -42.1256 18 -41.9884 19 -43.5856 20 -44.2222
21 -43.9047 22 -44.1990 23 -43.2551 24 -79.6661 25 -79.8827
26 -79.5298 27 -79.9541
E-fermi : -6.1574 XC(G=0): -0.9686 alpha+bet : -0.5049
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.2146 2.00000
2 -26.1917 2.00000
3 -25.7519 2.00000
4 -25.7089 2.00000
5 -25.6840 2.00000
6 -24.6358 2.00000
7 -23.8391 2.00000
8 -23.0715 2.00000
9 -22.8925 2.00000
10 -21.0776 2.00000
11 -18.6163 2.00000
12 -17.6223 2.00000
13 -16.2547 2.00000
14 -13.8764 2.00000
15 -13.6363 2.00000
16 -12.5419 2.00000
17 -12.4153 2.00000
18 -11.6210 2.00000
19 -11.4895 2.00000
20 -11.0790 2.00000
21 -10.7026 2.00000
22 -10.4136 2.00000
23 -10.4075 2.00000
24 -9.9789 2.00000
25 -9.3575 2.00000
26 -8.9847 2.00000
27 -8.8265 2.00000
28 -8.3888 2.00000
29 -8.3337 2.00000
30 -8.0960 2.00000
31 -7.9164 2.00000
32 -7.8142 2.00000
33 -7.4783 2.00000
34 -7.2391 2.00000
35 -7.0829 2.00000
36 -6.7234 2.00047
37 -6.5512 2.01766
38 -6.4025 2.07092
39 -6.2949 1.91095
40 -2.1210 -0.00000
41 -0.6015 0.00000
42 -0.4186 0.00000
43 -0.3075 0.00000
44 0.0018 0.00000
45 0.3810 0.00000
46 0.4463 0.00000
47 0.5279 0.00000
48 0.5627 0.00000
49 0.6969 0.00000
50 0.7250 0.00000
51 0.8474 0.00000
52 0.9200 0.00000
53 1.1342 0.00000
54 1.1618 0.00000
55 1.2203 0.00000
56 1.2412 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-25.314 -0.006 -0.033 -0.016 -0.010 7.716 0.003 0.016
-0.006 -25.288 -0.012 0.029 0.015 0.003 7.703 0.005
-0.033 -0.012 -25.289 0.003 0.005 0.016 0.005 7.704
-0.016 0.029 0.003 -25.292 -0.005 0.007 -0.014 -0.001
-0.010 0.015 0.005 -0.005 -25.319 0.004 -0.007 -0.002
7.716 0.003 0.016 0.007 0.004 2.350 -0.001 -0.007
0.003 7.703 0.005 -0.014 -0.007 -0.001 2.356 -0.003
0.016 0.005 7.704 -0.001 -0.002 -0.007 -0.003 2.356
0.007 -0.014 -0.001 7.706 0.002 -0.004 0.006 -0.000
0.004 -0.007 -0.002 0.002 7.718 -0.001 0.004 0.001
0.002 -0.003 0.001 -0.001 -0.000 -0.003 0.000 -0.002
-0.007 0.006 -0.003 0.002 0.001 0.006 -0.001 0.003
-0.002 -0.000 -0.000 -0.000 -0.001 0.001 0.002 -0.001
-0.000 0.001 0.000 -0.002 0.000 0.003 -0.002 0.000
0.001 -0.000 0.001 0.000 -0.002 -0.002 0.003 -0.002
-0.004 -0.001 -0.000 -0.001 -0.000 0.002 0.004 -0.001
-0.001 0.002 0.000 -0.002 0.001 0.005 -0.004 0.001
0.002 -0.001 0.003 0.001 -0.003 -0.003 0.005 -0.004
total augmentation occupancy for first ion, spin component: 1
2.002 0.000 -0.001 -0.000 -0.000 0.013 0.000 -0.003 -0.000 -0.006 0.005 0.004 -0.039 -0.098 0.034 0.025
0.000 2.002 -0.001 -0.000 0.000 0.000 0.012 -0.005 -0.001 -0.001 -0.005 -0.002 -0.079 0.015 -0.099 0.045
-0.001 -0.001 2.002 0.000 0.000 -0.003 -0.005 0.011 0.004 0.003 0.003 0.002 0.030 0.029 0.077 -0.019
-0.000 -0.000 0.000 2.003 -0.000 -0.000 -0.001 0.004 0.018 -0.001 -0.000 0.001 -0.100 0.110 0.064 0.061
-0.000 0.000 0.000 -0.000 2.002 -0.006 -0.001 0.003 -0.001 0.011 0.000 -0.000 0.068 0.071 0.015 -0.044
0.013 0.000 -0.003 -0.000 -0.006 0.097 0.001 -0.005 0.008 -0.046 0.040 -0.003 -0.201 -0.275 0.069 0.073
0.000 0.012 -0.005 -0.001 -0.001 0.001 0.087 -0.018 -0.000 -0.018 -0.039 0.005 -0.145 -0.010 -0.279 0.043
-0.003 -0.005 0.011 0.004 0.003 -0.005 -0.018 0.070 0.030 0.012 0.017 -0.003 0.116 0.172 0.276 -0.035
-0.000 -0.001 0.004 0.018 -0.001 0.008 -0.000 0.030 0.115 0.001 -0.008 0.006 -0.295 0.245 0.291 0.085
-0.006 -0.001 0.003 -0.001 0.011 -0.046 -0.018 0.012 0.001 0.080 -0.001 0.000 0.260 0.217 -0.017 -0.089
0.005 -0.005 0.003 -0.000 0.000 0.040 -0.039 0.017 -0.008 -0.001 1.708 0.084 -0.040 0.024 0.030 0.053
0.004 -0.002 0.002 0.001 -0.000 -0.003 0.005 -0.003 0.006 0.000 0.084 0.012 -0.044 0.059 -0.025 0.016
-0.039 -0.079 0.030 -0.100 0.068 -0.201 -0.145 0.116 -0.295 0.260 -0.040 -0.044 3.574 -0.098 0.218 -1.149
-0.098 0.015 0.029 0.110 0.071 -0.275 -0.010 0.172 0.245 0.217 0.024 0.059 -0.098 3.635 0.141 -0.007
0.034 -0.099 0.077 0.064 0.015 0.069 -0.279 0.276 0.291 -0.017 0.030 -0.025 0.218 0.141 3.548 -0.044
0.025 0.045 -0.019 0.061 -0.044 0.073 0.043 -0.035 0.085 -0.089 0.053 0.016 -1.149 -0.007 -0.044 0.396
0.060 -0.009 -0.019 -0.066 -0.044 0.085 0.008 -0.055 -0.077 -0.072 -0.061 -0.021 -0.007 -1.123 -0.093 0.011
-0.020 0.060 -0.048 -0.042 -0.009 -0.024 0.084 -0.088 -0.100 0.000 0.012 0.008 -0.045 -0.092 -1.151 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.73819 7.73819 7.73819
Ewald 2809.03638 1226.99949 1470.88861 826.77471 -277.70961 285.00302
Hartree 4063.78112 2681.25595 2784.46486 699.73605 -225.14474 236.06885
E(xc) -330.25472 -330.69280 -330.11257 0.31663 -0.20403 0.12884
Local -7807.96746 -4857.79173 -5180.92607 -1505.86409 480.04976 -535.85765
n-local -102.77481 -103.39612 -100.43308 1.76982 -0.87436 0.74994
augment 208.40270 209.24472 207.08438 -1.84732 1.98025 0.96507
Kinetic 1147.60402 1162.02401 1136.62201 -21.33407 22.38144 14.26628
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.4345805 -4.6182991 -4.6736654 -0.4482681 0.4787148 1.3243455
in kB -2.1051805 -2.1923953 -2.2186787 -0.2128015 0.2272551 0.6286922
external PRESSURE = -2.1720849 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
-----------------------------------------------------------------------------------------------
0.835E+01 0.126E+03 -.364E+02 -.645E+01 -.125E+03 0.341E+02 -.187E+01 -.921E+00 0.203E+01 0.851E-01 0.508E-01 0.199E+00
-.628E+01 -.278E+02 0.123E+03 0.693E+01 0.284E+02 -.123E+03 -.760E+00 -.714E+00 0.360E+00 0.670E-02 0.386E-02 0.829E-02
0.442E+02 -.249E+03 0.406E+02 -.441E+02 0.249E+03 -.398E+02 -.450E-01 -.608E+00 -.803E+00 0.149E-02 0.602E-02 0.132E-01
-.100E+03 -.208E+03 -.121E+03 0.101E+03 0.209E+03 0.121E+03 -.541E+00 -.565E-01 -.604E+00 0.251E-02 -.489E-02 0.125E-01
-.245E+03 -.203E+02 -.781E+02 0.245E+03 0.201E+02 0.791E+02 -.489E+00 0.129E+00 -.101E+01 0.725E-04 -.491E-02 0.141E-01
-.213E+03 0.734E+02 0.132E+03 0.214E+03 -.738E+02 -.132E+03 -.859E+00 0.348E+00 -.665E+00 0.117E-01 -.289E-02 0.121E-01
0.401E+02 -.156E+02 0.253E+03 -.400E+02 0.153E+02 -.253E+03 -.186E+00 0.238E+00 0.313E+00 -.310E-02 0.227E-02 -.853E-02
-.132E+02 -.819E+02 0.602E+02 0.145E+02 0.851E+02 -.643E+02 -.128E+01 -.316E+01 0.415E+01 0.442E-03 0.186E-02 0.826E-04
0.615E+02 -.721E+02 -.146E+02 -.664E+02 0.740E+02 0.164E+02 0.490E+01 -.190E+01 -.178E+01 -.159E-02 0.761E-03 0.271E-02
-.476E+02 -.859E+02 -.108E+02 0.504E+02 0.907E+02 0.105E+02 -.277E+01 -.479E+01 0.316E+00 0.163E-03 -.776E-03 0.156E-02
0.414E+01 -.391E+02 -.841E+02 -.621E+01 0.389E+02 0.892E+02 0.207E+01 0.191E+00 -.515E+01 -.324E-03 -.278E-02 0.211E-02
-.954E+02 -.202E+02 -.345E+01 0.101E+03 0.215E+02 0.302E+01 -.534E+01 -.136E+01 0.446E+00 -.514E-03 -.806E-03 0.173E-02
-.510E+02 0.344E+02 -.639E+02 0.507E+02 -.381E+02 0.682E+02 0.342E+00 0.366E+01 -.429E+01 -.321E-02 -.255E-02 0.372E-02
-.549E+02 0.766E+02 0.297E+02 0.561E+02 -.820E+02 -.302E+02 -.121E+01 0.538E+01 0.571E+00 0.188E-02 -.972E-03 0.253E-02
-.653E+02 -.225E+02 0.754E+02 0.676E+02 0.248E+02 -.797E+02 -.224E+01 -.237E+01 0.424E+01 0.208E-02 0.116E-03 0.300E-03
-.269E+02 -.425E+02 0.817E+02 0.297E+02 0.458E+02 -.849E+02 -.285E+01 -.325E+01 0.319E+01 0.743E-03 0.144E-02 -.230E-02
0.636E+02 -.295E+02 0.540E+02 -.688E+02 0.311E+02 -.545E+02 0.515E+01 -.164E+01 0.582E+00 -.287E-02 0.144E-02 -.112E-02
-.459E+01 0.585E+02 0.720E+02 0.503E+01 -.636E+02 -.741E+02 -.506E+00 0.509E+01 0.215E+01 0.373E-03 -.853E-03 -.247E-02
0.985E+02 0.489E+02 0.456E+02 -.106E+03 -.479E+02 -.488E+02 0.729E+01 -.914E+00 0.314E+01 -.162E-01 0.372E-02 -.515E-02
0.755E+02 0.499E+02 -.988E+02 -.786E+02 -.550E+02 0.104E+03 0.306E+01 0.517E+01 -.534E+01 0.254E-02 0.381E-02 0.683E-03
0.304E+02 0.713E+02 -.109E+03 -.345E+02 -.758E+02 0.115E+03 0.421E+01 0.437E+01 -.532E+01 0.147E-01 0.145E-01 -.125E-01
-.571E+01 -.410E+02 0.900E+02 0.103E+02 0.448E+02 -.959E+02 -.468E+01 -.367E+01 0.565E+01 -.168E-02 0.236E-02 -.420E-03
0.493E+02 -.399E+02 -.478E+02 -.478E+02 0.431E+02 0.543E+02 -.145E+01 -.324E+01 -.663E+01 -.509E-03 0.313E-02 0.366E-02
0.783E+02 0.467E+03 0.665E+02 -.525E+02 -.494E+03 -.573E+02 -.258E+02 0.267E+02 -.921E+01 0.143E-01 0.833E-02 0.177E-01
0.322E+03 -.204E+03 -.235E+03 -.324E+03 0.238E+03 0.222E+03 0.162E+01 -.346E+02 0.137E+02 0.500E-02 0.976E-02 0.185E-01
-.237E+03 0.132E+03 -.378E+03 0.273E+03 -.116E+03 0.373E+03 -.351E+02 -.164E+02 0.476E+01 0.448E-02 0.134E-02 0.196E-01
0.318E+03 0.565E+02 0.148E+03 -.350E+03 -.892E+02 -.152E+03 0.318E+02 0.327E+02 0.467E+01 -.135E-01 0.141E-01 0.373E-02
-----------------------------------------------------------------------------------------------
0.275E+02 -.442E+01 -.972E+01 -.568E-13 0.568E-13 0.853E-13 -.276E+02 0.432E+01 0.940E+01 0.111E+00 0.108E+00 0.305E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.60278 7.44715 8.07363 0.112473 0.149600 -0.084906
8.70224 8.75854 6.56726 -0.104437 -0.130688 0.154178
8.70237 10.19810 7.10909 -0.008327 -0.004096 0.022317
9.81568 10.26028 8.17856 -0.028514 -0.020456 0.032374
10.73155 9.03149 7.91510 0.016242 -0.012047 -0.005280
10.19586 8.40001 6.62216 -0.010792 -0.006587 0.055729
8.13305 8.62848 5.15969 -0.066213 -0.019753 0.023080
8.97325 10.83664 6.24695 -0.001029 0.051330 0.009117
7.72540 10.55914 7.46299 -0.004184 -0.022144 0.020265
10.36485 11.20843 8.10519 0.013544 0.022270 0.020475
9.39577 10.21656 9.19432 -0.009516 -0.005929 -0.005225
11.79039 9.30720 7.81615 0.003270 0.014768 0.013258
10.65895 8.31571 8.74632 -0.001560 0.005593 0.016856
10.41990 7.32880 6.51380 -0.016400 -0.025680 0.043302
10.64577 8.90222 5.74270 0.035641 -0.027332 0.003368
8.72605 9.30301 4.51326 -0.059179 -0.037951 -0.026948
7.08424 8.94961 5.06484 -0.016852 -0.023887 0.067957
8.23295 7.61495 4.74605 -0.062874 -0.037872 0.056501
6.00971 5.77552 7.19023 0.007574 0.064203 -0.066657
5.57012 7.63283 9.53609 -0.000946 0.074641 0.046373
8.19059 6.54601 10.29252 0.094459 -0.074939 0.063262
5.21622 7.96604 5.95832 -0.138077 0.062953 -0.158527
4.86539 7.96204 7.46960 0.030933 -0.086385 -0.102445
6.90384 5.63837 7.57312 0.019665 -0.012688 -0.062467
5.92157 8.28052 8.89572 0.066121 0.130495 -0.127368
8.72410 7.07231 9.66957 0.097145 0.012928 -0.061740
4.64684 7.51590 6.60469 0.031831 -0.040348 0.053152
-----------------------------------------------------------------------------------
total drift: 0.009668 0.000022 -0.022417
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -144.5935824966 eV
energy without entropy= -144.6250278364 energy(sigma->0) = -144.60406428
d Force = 0.1718794E-01[ 0.122E-01, 0.222E-01] d Energy = 0.1718321E-01 0.473E-05
d Force =-0.1188295E+01[-0.932E+00,-0.144E+01] d Ewald =-0.1188543E+01 0.248E-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= 5.0851
eigenvalue spectrum of G is 18.9825 18.9825 9.3440 9.3440 5.8676 5.8676 1.3956 0.9273 0.9273 1.0658
1.0658 0.2366 0.8851 0.8851 0.5000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 1) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.1189812E-01 (-0.9088035E+00)
number of electron 78.0000046 magnetization
augmentation part 10.9130795 magnetization
free energy = -0.144605490472E+03 energy without entropy= -0.144637812930E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 2) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.1698391E-01 (-0.2190626E-01)
number of electron 78.0000046 magnetization
augmentation part 10.9143187 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9486
0.9486
free energy = -0.144622474381E+03 energy without entropy= -0.144649836931E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 3) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.1238006E-02 (-0.7616730E-03)
number of electron 78.0000046 magnetization
augmentation part 10.9110604 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3381
1.0177 1.6585
free energy = -0.144621236375E+03 energy without entropy= -0.144644990917E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 4) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) : 0.1718654E-02 (-0.2890191E-03)
number of electron 78.0000046 magnetization
augmentation part 10.9099469 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2584
1.8480 0.9636 0.9636
free energy = -0.144619517722E+03 energy without entropy= -0.144636180279E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 5) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) : 0.1460916E-02 (-0.4802538E-03)
number of electron 78.0000046 magnetization
augmentation part 10.9102055 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1957
1.5325 1.5325 1.0824 0.6354
free energy = -0.144618056806E+03 energy without entropy= -0.144631756931E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 6) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.9595517E-03 (-0.1208100E-03)
number of electron 78.0000046 magnetization
augmentation part 10.9107008 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4271
2.2405 2.2405 0.8469 0.9039 0.9039
free energy = -0.144617097254E+03 energy without entropy= -0.144629808227E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 7) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.7143543E-03 (-0.9201709E-04)
number of electron 78.0000046 magnetization
augmentation part 10.9105777 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3736
2.2403 2.2403 1.1282 1.1282 0.7953 0.7091
free energy = -0.144616382900E+03 energy without entropy= -0.144628443617E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 8) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.8580215E-04 (-0.3595741E-04)
number of electron 78.0000046 magnetization
augmentation part 10.9103102 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3352
2.2742 2.2742 1.2471 1.2471 0.8491 0.7275 0.7275
free energy = -0.144616468702E+03 energy without entropy= -0.144628616297E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 9) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.7390691E-04 (-0.2042391E-04)
number of electron 78.0000046 magnetization
augmentation part 10.9101369 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3677
2.5274 1.8886 1.8886 1.1705 1.1705 0.8343 0.7310 0.7310
free energy = -0.144616542609E+03 energy without entropy= -0.144628706933E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 10) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) :-0.1171401E-03 (-0.5573598E-05)
number of electron 78.0000046 magnetization
augmentation part 10.9103403 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4857
2.8548 2.8548 2.1557 1.0438 1.0438 1.0164 0.8727 0.7649 0.7649
free energy = -0.144616659749E+03 energy without entropy= -0.144628732562E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 11) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.2229939E-03 (-0.2984649E-05)
number of electron 78.0000046 magnetization
augmentation part 10.9102577 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4611
3.3138 2.3441 2.1073 1.1372 1.1372 1.2892 0.9545 0.8466 0.7403 0.7403
free energy = -0.144616882743E+03 energy without entropy= -0.144628989005E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 12) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.1139055E-03 (-0.1836588E-05)
number of electron 78.0000046 magnetization
augmentation part 10.9102297 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5737
4.3063 2.1729 2.1148 2.1148 1.0870 1.0870 1.1508 0.9857 0.8325 0.7292
0.7292
free energy = -0.144616996648E+03 energy without entropy= -0.144629058259E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 13) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) :-0.1959237E-03 (-0.4149844E-05)
number of electron 78.0000046 magnetization
augmentation part 10.9102500 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5870
4.8601 2.3907 2.1497 2.1497 1.1240 1.1240 1.0248 1.0248 0.8657 0.8657
0.7323 0.7323
free energy = -0.144617192572E+03 energy without entropy= -0.144629227381E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 14) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.4910542E-04 (-0.4619898E-06)
number of electron 78.0000046 magnetization
augmentation part 10.9102743 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6920
5.7572 2.7703 2.3017 2.3017 1.2632 1.2632 1.0403 1.0403 0.9823 0.9823
0.8166 0.7386 0.7386
free energy = -0.144617241677E+03 energy without entropy= -0.144629290700E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 15) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.6048637E-04 (-0.4899542E-06)
number of electron 78.0000046 magnetization
augmentation part 10.9102581 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6969
6.0296 3.1052 2.1458 1.8807 1.8807 1.2297 1.2297 1.0293 1.0293 0.7361
0.7361 0.9533 0.9533 0.8183
free energy = -0.144617302164E+03 energy without entropy= -0.144629362140E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 16) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.2070211E-04 (-0.1275050E-06)
number of electron 78.0000046 magnetization
augmentation part 10.9102473 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7676
6.5109 3.2435 2.4835 2.1851 2.1851 1.2588 1.2588 1.0369 1.0369 1.0465
1.0465 0.7361 0.7361 0.9218 0.8267
free energy = -0.144617322866E+03 energy without entropy= -0.144629383761E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 17) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.1904431E-04 (-0.8720591E-07)
number of electron 78.0000046 magnetization
augmentation part 10.9102452 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8508
7.7416 3.7083 2.6004 2.3126 1.7910 1.7910 1.2313 1.2313 1.0369 1.0369
0.7362 0.7362 1.0420 0.8175 0.9001 0.9001
free energy = -0.144617341910E+03 energy without entropy= -0.144629402815E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 18) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.5484375E-05 (-0.2406211E-07)
number of electron 78.0000046 magnetization
augmentation part 10.9102452 magnetization
free energy = -0.144617347394E+03 energy without entropy= -0.144629406952E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-111.2716 2 -59.4402 3 -58.6183 4 -58.3000 5 -58.2057
6 -58.6041 7 -58.7336 8 -41.7187 9 -41.7596 10 -41.4466
11 -41.3728 12 -41.3948 13 -41.1986 14 -41.7665 15 -41.7115
16 -41.9475 17 -42.0851 18 -41.9312 19 -43.4354 20 -44.2538
21 -44.0817 22 -44.2059 23 -43.3167 24 -79.4379 25 -79.9417
26 -79.7900 27 -80.0022
E-fermi : -6.0038 XC(G=0): -0.9667 alpha+bet : -0.5049
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.2311 2.00000
2 -26.1565 2.00000
3 -25.7368 2.00000
4 -25.6870 2.00000
5 -25.6639 2.00000
6 -24.6661 2.00000
7 -23.8803 2.00000
8 -23.1549 2.00000
9 -22.8222 2.00000
10 -21.0316 2.00000
11 -18.5738 2.00000
12 -17.5763 2.00000
13 -16.2201 2.00000
14 -13.8472 2.00000
15 -13.6101 2.00000
16 -12.5344 2.00000
17 -12.4640 2.00000
18 -11.5851 2.00000
19 -11.4556 2.00000
20 -11.1274 2.00000
21 -10.7195 2.00000
22 -10.3799 2.00000
23 -10.3623 2.00000
24 -9.9388 2.00000
25 -9.3679 2.00000
26 -8.9532 2.00000
27 -8.8238 2.00000
28 -8.3355 2.00000
29 -8.2914 2.00000
30 -8.0794 2.00000
31 -7.8777 2.00000
32 -7.8284 2.00000
33 -7.5136 2.00000
34 -7.2656 2.00000
35 -7.0643 2.00000
36 -6.6970 2.00001
37 -6.6169 2.00013
38 -6.5409 2.00097
39 -6.1717 1.99889
40 -2.0700 -0.00000
41 -0.5932 0.00000
42 -0.4137 0.00000
43 -0.2877 0.00000
44 0.0041 0.00000
45 0.3901 0.00000
46 0.4488 0.00000
47 0.5296 0.00000
48 0.5602 0.00000
49 0.7063 0.00000
50 0.7388 0.00000
51 0.8497 0.00000
52 0.9231 0.00000
53 1.1291 0.00000
54 1.1784 0.00000
55 1.2155 0.00000
56 1.2499 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-25.293 -0.008 -0.037 -0.016 -0.010 7.705 0.004 0.018
-0.008 -25.268 -0.011 0.032 0.014 0.004 7.693 0.005
-0.037 -0.011 -25.273 0.002 0.007 0.018 0.005 7.695
-0.016 0.032 0.002 -25.276 -0.007 0.007 -0.015 -0.001
-0.010 0.014 0.007 -0.007 -25.298 0.004 -0.006 -0.003
7.705 0.004 0.018 0.007 0.004 2.355 -0.002 -0.008
0.004 7.693 0.005 -0.015 -0.006 -0.002 2.360 -0.003
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total augmentation occupancy for first ion, spin component: 1
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0.000 0.012 -0.005 -0.000 -0.001 -0.001 0.089 -0.017 0.000 -0.017 -0.040 0.005 -0.148 -0.008 -0.285 0.043
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-0.099 0.016 0.008 0.107 0.071 -0.281 -0.008 0.173 0.253 0.219 0.004 0.062 -0.114 3.674 0.141 -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 7.73819 7.73819 7.73819
Ewald 2815.06636 1235.30110 1471.12552 826.49595 -273.04854 294.97188
Hartree 4071.75527 2689.64550 2783.36248 702.05225 -218.89631 242.64107
E(xc) -330.28098 -330.69312 -330.10753 0.31946 -0.22117 0.12875
Local -7823.30687 -4873.48848 -5179.98555 -1509.10120 469.20064 -551.34633
n-local -102.59249 -103.05601 -100.55140 1.73351 -0.70096 0.77361
augment 208.45525 209.10007 207.11627 -1.77514 1.96322 0.91732
Kinetic 1148.91313 1160.77770 1136.79221 -20.35067 22.05888 13.17033
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.2521406 -4.6750558 -4.5098046 -0.6258377 0.3557563 1.2566225
in kB -2.0185728 -2.2193388 -2.1408909 -0.2970972 0.1688844 0.5965428
external PRESSURE = -2.1262675 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
-----------------------------------------------------------------------------------------------
0.114E+02 0.131E+03 -.443E+02 -.979E+01 -.130E+03 0.407E+02 -.169E+01 -.102E+01 0.318E+01 0.819E-03 0.473E-03 0.986E-03
-.800E+01 -.293E+02 0.125E+03 0.860E+01 0.298E+02 -.125E+03 -.754E+00 -.708E+00 0.408E+00 0.996E-04 0.714E-04 -.938E-04
0.435E+02 -.250E+03 0.411E+02 -.435E+02 0.251E+03 -.403E+02 -.210E-01 -.524E+00 -.754E+00 0.683E-04 -.821E-04 -.222E-04
-.100E+03 -.209E+03 -.121E+03 0.101E+03 0.209E+03 0.121E+03 -.528E+00 -.479E-01 -.564E+00 0.469E-04 -.617E-04 -.385E-04
-.246E+03 -.209E+02 -.778E+02 0.246E+03 0.208E+02 0.787E+02 -.476E+00 0.102E+00 -.943E+00 0.625E-04 -.228E-04 -.307E-04
-.214E+03 0.732E+02 0.133E+03 0.215E+03 -.735E+02 -.132E+03 -.754E+00 0.347E+00 -.641E+00 0.652E-04 0.280E-04 -.319E-04
0.400E+02 -.160E+02 0.254E+03 -.398E+02 0.157E+02 -.254E+03 -.221E+00 0.233E+00 0.298E+00 0.740E-05 0.222E-04 -.151E-03
-.132E+02 -.820E+02 0.602E+02 0.144E+02 0.852E+02 -.643E+02 -.126E+01 -.316E+01 0.414E+01 0.792E-05 -.371E-04 -.658E-05
0.615E+02 -.723E+02 -.145E+02 -.664E+02 0.742E+02 0.163E+02 0.489E+01 -.188E+01 -.177E+01 0.142E-04 -.203E-04 -.115E-04
-.476E+02 -.860E+02 -.107E+02 0.503E+02 0.907E+02 0.104E+02 -.275E+01 -.478E+01 0.325E+00 0.148E-04 -.291E-04 -.487E-05
0.408E+01 -.393E+02 -.842E+02 -.617E+01 0.391E+02 0.894E+02 0.207E+01 0.185E+00 -.515E+01 0.135E-04 -.144E-04 -.218E-04
-.955E+02 -.203E+02 -.333E+01 0.101E+03 0.216E+02 0.289E+01 -.533E+01 -.136E+01 0.454E+00 0.144E-04 -.313E-05 -.120E-04
-.514E+02 0.342E+02 -.640E+02 0.511E+02 -.379E+02 0.683E+02 0.333E+00 0.365E+01 -.429E+01 -.320E-06 -.555E-05 -.112E-04
-.551E+02 0.767E+02 0.295E+02 0.563E+02 -.821E+02 -.301E+02 -.120E+01 0.537E+01 0.551E+00 0.172E-04 0.153E-04 -.919E-05
-.654E+02 -.222E+02 0.755E+02 0.676E+02 0.244E+02 -.797E+02 -.223E+01 -.233E+01 0.423E+01 0.950E-05 -.290E-05 -.939E-05
-.266E+02 -.423E+02 0.820E+02 0.294E+02 0.455E+02 -.853E+02 -.282E+01 -.323E+01 0.323E+01 -.551E-05 -.132E-04 -.266E-04
0.638E+02 -.297E+02 0.538E+02 -.690E+02 0.314E+02 -.543E+02 0.515E+01 -.164E+01 0.531E+00 0.992E-06 0.640E-05 -.421E-04
-.434E+01 0.586E+02 0.720E+02 0.475E+01 -.638E+02 -.741E+02 -.477E+00 0.511E+01 0.212E+01 0.752E-05 0.174E-04 -.434E-04
0.986E+02 0.490E+02 0.455E+02 -.106E+03 -.480E+02 -.487E+02 0.732E+01 -.908E+00 0.314E+01 -.183E-03 0.572E-04 -.873E-04
0.750E+02 0.490E+02 -.996E+02 -.780E+02 -.540E+02 0.105E+03 0.299E+01 0.512E+01 -.539E+01 -.409E-05 0.484E-05 0.748E-05
0.290E+02 0.721E+02 -.109E+03 -.330E+02 -.766E+02 0.115E+03 0.409E+01 0.443E+01 -.533E+01 0.155E-03 0.142E-03 -.154E-03
-.309E+01 -.422E+02 0.910E+02 0.731E+01 0.459E+02 -.969E+02 -.438E+01 -.377E+01 0.577E+01 -.429E-05 0.137E-04 -.167E-04
0.490E+02 -.406E+02 -.475E+02 -.475E+02 0.439E+02 0.540E+02 -.148E+01 -.334E+01 -.661E+01 -.130E-04 0.638E-05 -.356E-04
0.783E+02 0.466E+03 0.677E+02 -.525E+02 -.493E+03 -.589E+02 -.257E+02 0.268E+02 -.873E+01 0.446E-04 0.176E-03 0.281E-04
0.324E+03 -.205E+03 -.234E+03 -.326E+03 0.240E+03 0.219E+03 0.197E+01 -.344E+02 0.143E+02 0.113E-03 0.151E-03 -.944E-04
-.237E+03 0.133E+03 -.378E+03 0.272E+03 -.117E+03 0.373E+03 -.346E+02 -.169E+02 0.526E+01 0.293E-03 0.951E-04 -.936E-04
0.317E+03 0.591E+02 0.146E+03 -.348E+03 -.930E+02 -.150E+03 0.305E+02 0.339E+02 0.384E+01 -.424E-04 0.558E-04 -.873E-04
-----------------------------------------------------------------------------------------------
0.274E+02 -.530E+01 -.116E+02 0.000E+00 -.426E-13 -.284E-13 -.274E+02 0.528E+01 0.116E+02 0.162E-02 0.104E-02 -.114E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.60972 7.45301 8.07308 -0.068425 0.015885 -0.449590
8.70184 8.75568 6.57304 -0.149093 -0.142188 0.201950
8.70046 10.19531 7.11240 0.015466 0.068601 -0.009191
9.81475 10.25869 8.18301 -0.042455 0.026217 -0.019811
10.73094 9.03160 7.91920 0.031552 -0.032779 -0.028887
10.19336 8.39641 6.62719 0.075706 0.039123 -0.001690
8.12561 8.62325 5.16832 -0.036000 -0.025522 0.015789
8.96998 10.83668 6.25057 0.001555 0.033181 0.036620
7.72198 10.55427 7.46648 0.018806 -0.028671 0.019768
10.36243 11.20860 8.10863 0.003423 -0.002919 0.027265
9.39523 10.21531 9.19824 -0.019481 -0.004934 0.016284
11.79007 9.30795 7.81894 -0.014693 0.008768 0.012479
10.65976 8.31651 8.75116 0.009965 0.008872 0.014168
10.41641 7.32432 6.52351 -0.017901 -0.020707 0.041910
10.64641 8.89443 5.74503 0.021366 -0.041605 0.041171
8.71340 9.29412 4.51285 -0.057643 -0.040369 -0.009748
7.07645 8.94456 5.08312 -0.028833 -0.017997 0.054396
8.21982 7.60702 4.75949 -0.065730 -0.031527 0.051832
6.01355 5.78432 7.17746 -0.010904 0.099180 -0.078754
5.58503 7.65340 9.53329 -0.015765 0.124903 0.016797
8.21554 6.54117 10.29083 0.135523 -0.049539 0.015885
5.18948 7.97044 5.93386 -0.164841 0.021538 -0.087861
4.87196 7.96239 7.45566 0.033785 -0.071570 -0.086036
6.90717 5.64784 7.55791 0.156721 0.051222 0.057703
5.93000 8.29652 8.88307 0.053399 0.082366 -0.022344
8.73605 7.07760 9.66318 0.100023 -0.073050 0.179695
4.65207 7.50444 6.59839 0.034475 0.003521 -0.009798
-----------------------------------------------------------------------------------
total drift: 0.014978 -0.010965 -0.008603
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -144.6173473945 eV
energy without entropy= -144.6294069524 energy(sigma->0) = -144.62136725
d Force = 0.2843572E-01[ 0.248E-01, 0.321E-01] d Energy = 0.2376490E-01 0.467E-02
d Force =-0.1456883E+02[-0.145E+02,-0.147E+02] d Ewald =-0.1456852E+02-0.317E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.257E-01 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 5.0869
eigenvalue spectrum of G is 12.7679 12.7679 12.9123 12.9123 8.3291 8.3291 1.7330 1.7330 0.1636 0.1636
1.0851 1.0851 0.3659 0.9781 0.9781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 1) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) : 0.2579144E-02 (-0.5940738E+00)
number of electron 78.0000072 magnetization
augmentation part 10.9110919 magnetization
free energy = -0.144614762766E+03 energy without entropy= -0.144627203795E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 2) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.1353745E-01 (-0.1542335E-01)
number of electron 78.0000072 magnetization
augmentation part 10.9120560 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8845
0.8845
free energy = -0.144628300218E+03 energy without entropy= -0.144641097823E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 3) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) : 0.4199649E-03 (-0.3096418E-03)
number of electron 78.0000072 magnetization
augmentation part 10.9104192 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4389
1.1377 1.7402
free energy = -0.144627880253E+03 energy without entropy= -0.144640741455E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 4) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.2284826E-03 (-0.1398641E-03)
number of electron 78.0000072 magnetization
augmentation part 10.9090844 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4170
2.1266 1.0622 1.0622
free energy = -0.144628108736E+03 energy without entropy= -0.144640919922E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 5) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.6632389E-04 (-0.3598822E-04)
number of electron 78.0000072 magnetization
augmentation part 10.9097910 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3521
2.2711 0.8048 1.1662 1.1662
free energy = -0.144628175060E+03 energy without entropy= -0.144641112244E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 6) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.7890502E-05 (-0.3728560E-05)
number of electron 78.0000072 magnetization
augmentation part 10.9097910 magnetization
free energy = -0.144628182950E+03 energy without entropy= -0.144641156523E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-111.2874 2 -59.4338 3 -58.6240 4 -58.2981 5 -58.2021
6 -58.6125 7 -58.7441 8 -41.7152 9 -41.7577 10 -41.4419
11 -41.3692 12 -41.4069 13 -41.2032 14 -41.7589 15 -41.7143
16 -41.9386 17 -42.0911 18 -41.9408 19 -43.4582 20 -44.2372
21 -44.0763 22 -44.1878 23 -43.3705 24 -79.4813 25 -79.9237
26 -79.7456 27 -80.0183
E-fermi : -6.0489 XC(G=0): -0.9582 alpha+bet : -0.5049
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.2270 2.00000
2 -26.1803 2.00000
3 -25.7568 2.00000
4 -25.7033 2.00000
5 -25.6840 2.00000
6 -24.6827 2.00000
7 -23.8770 2.00000
8 -23.1447 2.00000
9 -22.8450 2.00000
10 -21.0321 2.00000
11 -18.5716 2.00000
12 -17.5844 2.00000
13 -16.2109 2.00000
14 -13.8448 2.00000
15 -13.6598 2.00000
16 -12.5251 2.00000
17 -12.4813 2.00000
18 -11.5755 2.00000
19 -11.4585 2.00000
20 -11.1135 2.00000
21 -10.7125 2.00000
22 -10.3790 2.00000
23 -10.3718 2.00000
24 -9.9463 2.00000
25 -9.3750 2.00000
26 -8.9557 2.00000
27 -8.8315 2.00000
28 -8.3401 2.00000
29 -8.2893 2.00000
30 -8.0505 2.00000
31 -7.8858 2.00000
32 -7.8269 2.00000
33 -7.5051 2.00000
34 -7.2586 2.00000
35 -7.0950 2.00000
36 -6.7126 2.00003
37 -6.6229 2.00038
38 -6.5322 2.00334
39 -6.2156 1.99625
40 -2.0146 -0.00000
41 -0.6017 0.00000
42 -0.3953 0.00000
43 -0.2969 0.00000
44 0.0439 0.00000
45 0.3979 0.00000
46 0.4418 0.00000
47 0.5173 0.00000
48 0.5730 0.00000
49 0.7095 0.00000
50 0.7480 0.00000
51 0.8423 0.00000
52 0.9500 0.00000
53 1.1385 0.00000
54 1.1762 0.00000
55 1.2290 0.00000
56 1.2482 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-25.305 -0.011 -0.039 -0.018 -0.010 7.712 0.005 0.019
-0.011 -25.280 -0.012 0.033 0.016 0.005 7.700 0.006
-0.039 -0.012 -25.286 0.001 0.009 0.019 0.006 7.703
-0.018 0.033 0.001 -25.291 -0.009 0.008 -0.016 -0.000
-0.010 0.016 0.009 -0.009 -25.309 0.004 -0.007 -0.004
7.712 0.005 0.019 0.008 0.004 2.352 -0.002 -0.008
0.005 7.700 0.006 -0.016 -0.007 -0.002 2.358 -0.003
0.019 0.006 7.703 -0.000 -0.004 -0.008 -0.003 2.357
0.008 -0.016 -0.000 7.705 0.004 -0.004 0.007 -0.001
0.004 -0.007 -0.004 0.004 7.714 -0.001 0.004 0.002
0.003 -0.003 0.001 -0.001 -0.000 -0.003 -0.000 -0.001
-0.008 0.006 -0.003 0.003 0.001 0.007 -0.001 0.002
-0.001 0.002 -0.000 -0.000 -0.000 0.002 0.001 -0.001
-0.000 0.001 0.003 -0.001 0.000 0.002 -0.001 -0.000
0.001 -0.000 0.001 0.002 -0.001 -0.001 0.002 -0.002
-0.003 0.002 -0.000 -0.001 0.000 0.003 0.003 -0.002
-0.001 0.001 0.004 -0.001 0.001 0.004 -0.002 -0.000
0.001 -0.001 0.002 0.004 -0.002 -0.002 0.004 -0.004
total augmentation occupancy for first ion, spin component: 1
2.002 0.000 -0.001 -0.000 -0.001 0.014 -0.000 -0.003 -0.001 -0.006 0.005 0.005 -0.044 -0.101 0.038 0.029
0.000 2.002 -0.001 0.000 0.000 -0.000 0.013 -0.005 0.000 -0.001 -0.005 -0.003 -0.097 0.021 -0.102 0.057
-0.001 -0.001 2.002 0.000 0.000 -0.003 -0.005 0.012 0.004 0.002 0.003 0.001 0.031 0.011 0.080 -0.020
-0.000 0.000 0.000 2.003 -0.000 -0.001 0.000 0.004 0.018 -0.002 -0.002 -0.000 -0.103 0.105 0.045 0.062
-0.001 0.000 0.000 -0.000 2.002 -0.006 -0.001 0.002 -0.002 0.011 -0.000 -0.001 0.068 0.071 0.010 -0.044
0.014 -0.000 -0.003 -0.001 -0.006 0.098 -0.003 -0.006 0.006 -0.046 0.046 -0.003 -0.198 -0.285 0.081 0.071
-0.000 0.013 -0.005 0.000 -0.001 -0.003 0.091 -0.018 0.002 -0.016 -0.043 0.004 -0.159 0.006 -0.289 0.046
-0.003 -0.005 0.012 0.004 0.002 -0.006 -0.018 0.070 0.030 0.013 0.014 -0.003 0.115 0.167 0.276 -0.035
-0.001 0.000 0.004 0.018 -0.002 0.006 0.002 0.030 0.116 0.001 -0.015 0.005 -0.305 0.249 0.276 0.088
-0.006 -0.001 0.002 -0.002 0.011 -0.046 -0.016 0.013 0.001 0.081 -0.005 0.000 0.256 0.217 -0.020 -0.088
0.005 -0.005 0.003 -0.002 -0.000 0.046 -0.043 0.014 -0.015 -0.005 1.712 0.086 -0.015 -0.020 0.033 0.042
0.005 -0.003 0.001 -0.000 -0.001 -0.003 0.004 -0.003 0.005 0.000 0.086 0.012 -0.040 0.056 -0.024 0.014
-0.044 -0.097 0.031 -0.103 0.068 -0.198 -0.159 0.115 -0.305 0.256 -0.015 -0.040 3.665 -0.152 0.270 -1.178
-0.101 0.021 0.011 0.105 0.071 -0.285 0.006 0.167 0.249 0.217 -0.020 0.056 -0.152 3.681 0.068 0.013
0.038 -0.102 0.080 0.045 0.010 0.081 -0.289 0.276 0.276 -0.020 0.033 -0.024 0.270 0.068 3.585 -0.059
0.029 0.057 -0.020 0.062 -0.044 0.071 0.046 -0.035 0.088 -0.088 0.042 0.014 -1.178 0.013 -0.059 0.406
0.062 -0.011 -0.008 -0.063 -0.044 0.088 0.002 -0.054 -0.079 -0.071 -0.042 -0.020 0.013 -1.142 -0.068 0.004
-0.022 0.062 -0.050 -0.031 -0.005 -0.028 0.087 -0.088 -0.096 0.001 0.011 0.008 -0.060 -0.068 -1.165 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.73819 7.73819 7.73819
Ewald 2820.14847 1251.58224 1468.89320 836.51939 -280.69134 291.51724
Hartree 4077.59090 2703.14305 2782.54727 707.17475 -223.26440 243.20489
E(xc) -330.31417 -330.71407 -330.14452 0.33138 -0.23227 0.11600
Local -7834.35140 -4903.43162 -5176.94771 -1524.07468 481.14124 -548.62255
n-local -102.62848 -102.76000 -100.58145 1.98535 -0.89086 0.48105
augment 208.48073 209.05957 207.14392 -1.85011 2.01493 1.00270
Kinetic 1149.05004 1160.82658 1137.00629 -20.39493 22.33948 13.40082
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.2857183 -4.5560602 -4.3448089 -0.3088481 0.4167796 1.1001497
in kB -2.0345128 -2.1628493 -2.0625642 -0.1466161 0.1978533 0.5222622
external PRESSURE = -2.0866421 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
-----------------------------------------------------------------------------------------------
0.111E+02 0.136E+03 -.449E+02 -.952E+01 -.135E+03 0.418E+02 -.163E+01 -.106E+01 0.311E+01 -.160E-01 0.104E-01 -.483E-01
-.932E+01 -.321E+02 0.126E+03 0.100E+02 0.327E+02 -.127E+03 -.668E+00 -.669E+00 0.291E+00 -.688E-02 -.639E-02 0.224E-03
0.433E+02 -.251E+03 0.417E+02 -.433E+02 0.252E+03 -.410E+02 -.431E-01 -.566E+00 -.728E+00 -.325E-02 -.325E-02 -.525E-03
-.101E+03 -.210E+03 -.121E+03 0.102E+03 0.210E+03 0.121E+03 -.479E+00 -.585E-01 -.549E+00 -.411E-02 0.940E-05 -.523E-02
-.247E+03 -.217E+02 -.779E+02 0.247E+03 0.216E+02 0.788E+02 -.516E+00 0.144E+00 -.941E+00 -.244E-02 -.963E-03 -.619E-02
-.215E+03 0.723E+02 0.134E+03 0.216E+03 -.726E+02 -.133E+03 -.799E+00 0.250E+00 -.602E+00 -.481E-02 -.313E-02 -.141E-02
0.398E+02 -.167E+02 0.255E+03 -.396E+02 0.165E+02 -.255E+03 -.244E+00 0.218E+00 0.291E+00 -.703E-02 -.631E-02 0.234E-02
-.134E+02 -.819E+02 0.605E+02 0.146E+02 0.850E+02 -.646E+02 -.128E+01 -.313E+01 0.415E+01 -.574E-03 -.359E-03 -.139E-03
0.614E+02 -.728E+02 -.146E+02 -.663E+02 0.747E+02 0.164E+02 0.488E+01 -.191E+01 -.178E+01 -.302E-04 -.106E-02 -.999E-03
-.477E+02 -.859E+02 -.107E+02 0.504E+02 0.907E+02 0.104E+02 -.276E+01 -.477E+01 0.322E+00 -.463E-03 -.139E-04 -.748E-03
0.400E+01 -.394E+02 -.844E+02 -.607E+01 0.392E+02 0.895E+02 0.206E+01 0.184E+00 -.516E+01 -.294E-03 0.652E-03 -.201E-02
-.956E+02 -.204E+02 -.323E+01 0.101E+03 0.218E+02 0.278E+01 -.535E+01 -.137E+01 0.461E+00 -.101E-03 0.259E-04 -.102E-02
-.516E+02 0.340E+02 -.642E+02 0.513E+02 -.377E+02 0.686E+02 0.336E+00 0.364E+01 -.431E+01 0.516E-04 0.799E-03 -.264E-02
-.554E+02 0.767E+02 0.297E+02 0.566E+02 -.821E+02 -.302E+02 -.120E+01 0.535E+01 0.547E+00 -.133E-02 -.526E-04 -.100E-02
-.653E+02 -.222E+02 0.758E+02 0.676E+02 0.245E+02 -.800E+02 -.223E+01 -.233E+01 0.425E+01 -.342E-03 -.380E-03 -.515E-03
-.268E+02 -.424E+02 0.821E+02 0.295E+02 0.456E+02 -.853E+02 -.283E+01 -.323E+01 0.320E+01 -.794E-03 -.593E-03 -.131E-03
0.638E+02 -.299E+02 0.543E+02 -.689E+02 0.316E+02 -.548E+02 0.514E+01 -.165E+01 0.567E+00 -.492E-03 -.135E-02 0.496E-03
-.438E+01 0.585E+02 0.725E+02 0.480E+01 -.637E+02 -.746E+02 -.481E+00 0.510E+01 0.214E+01 -.114E-02 -.547E-03 0.946E-03
0.989E+02 0.482E+02 0.451E+02 -.106E+03 -.472E+02 -.482E+02 0.729E+01 -.101E+01 0.309E+01 -.186E-02 0.155E-02 -.240E-02
0.751E+02 0.487E+02 -.999E+02 -.780E+02 -.536E+02 0.105E+03 0.299E+01 0.508E+01 -.541E+01 -.654E-03 0.462E-03 -.245E-02
0.302E+02 0.722E+02 -.109E+03 -.343E+02 -.768E+02 0.115E+03 0.422E+01 0.447E+01 -.532E+01 -.138E-02 -.509E-03 -.127E-02
-.240E+01 -.422E+02 0.910E+02 0.646E+01 0.459E+02 -.967E+02 -.430E+01 -.375E+01 0.574E+01 0.621E-03 -.344E-03 0.109E-04
0.487E+02 -.407E+02 -.481E+02 -.471E+02 0.441E+02 0.549E+02 -.153E+01 -.339E+01 -.671E+01 0.368E-03 -.551E-04 -.142E-02
0.797E+02 0.469E+03 0.659E+02 -.542E+02 -.497E+03 -.571E+02 -.254E+02 0.274E+02 -.881E+01 0.120E-01 0.960E-02 -.764E-02
0.324E+03 -.205E+03 -.234E+03 -.326E+03 0.240E+03 0.220E+03 0.193E+01 -.343E+02 0.143E+02 0.190E-01 0.404E-02 -.335E-01
-.235E+03 0.133E+03 -.378E+03 0.270E+03 -.116E+03 0.373E+03 -.348E+02 -.169E+02 0.504E+01 -.128E-02 0.229E-02 -.194E-01
0.317E+03 0.596E+02 0.146E+03 -.348E+03 -.936E+02 -.150E+03 0.304E+02 0.340E+02 0.390E+01 -.810E-03 0.338E-02 -.663E-02
-----------------------------------------------------------------------------------------------
0.273E+02 -.580E+01 -.110E+02 -.114E-12 0.227E-12 0.853E-13 -.273E+02 0.577E+01 0.111E+02 -.241E-01 0.789E-02 -.142E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.62106 7.45429 8.05697 -0.082956 -0.062927 -0.050479
8.69167 8.74836 6.58500 0.043077 0.014753 -0.023843
8.69867 10.19390 7.11592 -0.027797 0.060347 -0.038133
9.81133 10.25913 8.18374 0.063145 -0.012510 0.012670
10.72987 9.02909 7.91961 -0.036725 0.063537 0.013881
10.18977 8.39529 6.63119 0.020566 -0.049811 -0.027831
8.12066 8.61938 5.17496 -0.009181 0.009977 0.003933
8.97100 10.82997 6.25006 -0.014398 0.001969 0.052154
7.72302 10.55931 7.47050 0.005319 -0.026093 0.016298
10.36165 11.20820 8.10941 -0.012412 -0.013865 0.023466
9.39354 10.21597 9.19969 -0.017418 -0.008490 0.016298
11.78724 9.30664 7.81810 0.023564 0.016671 0.008138
10.65858 8.31719 8.75314 0.013612 -0.010414 0.031464
10.41265 7.32177 6.52807 -0.012820 0.012947 0.041183
10.63915 8.89221 5.74726 0.006952 -0.035838 0.035745
8.71255 9.29166 4.52303 -0.073239 -0.063562 0.012418
7.07256 8.94241 5.08323 -0.034055 -0.019614 0.066002
8.21546 7.60428 4.76360 -0.063263 -0.036900 0.053777
6.02258 5.79957 7.18366 0.010343 0.041436 -0.077012
5.59757 7.65667 9.52455 0.007891 0.135777 -0.002907
8.21425 6.54385 10.28011 0.065389 -0.123431 0.100221
5.18174 7.97494 5.92669 -0.232692 -0.034684 0.004571
4.87061 7.96188 7.44951 0.075340 0.005831 0.036814
6.91679 5.64961 7.56076 0.075109 0.041625 -0.008417
5.94359 8.29679 8.87134 0.040946 0.074393 -0.020273
8.74339 7.07752 9.66160 0.089028 0.040633 -0.056192
4.64851 7.50598 6.59624 0.076674 -0.021754 -0.223947
-----------------------------------------------------------------------------------
total drift: -0.006231 -0.021449 -0.003549
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -144.6281829502 eV
energy without entropy= -144.6411565233 energy(sigma->0) = -144.63250747
d Force = 0.1074999E-01[ 0.283E-02, 0.187E-01] d Energy = 0.1083556E-01-0.856E-04
d Force =-0.1913144E+02[-0.192E+02,-0.191E+02] d Ewald =-0.1913087E+02-0.572E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.132E-01 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 4.8378
eigenvalue spectrum of G is 12.6810 11.2453 11.2453 10.0820 10.0820 5.0631 5.0631 2.0976 0.1089 0.9873
0.9873 1.0159 1.0159 0.3972 0.4957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 1) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.8269685E-03 (-0.3993898E+00)
number of electron 78.0000048 magnetization
augmentation part 10.9059558 magnetization
free energy = -0.144629002028E+03 energy without entropy= -0.144641723305E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 2) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.7952426E-02 (-0.9700169E-02)
number of electron 78.0000048 magnetization
augmentation part 10.9101918 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9660
0.9660
free energy = -0.144636954454E+03 energy without entropy= -0.144649288474E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 3) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.2932825E-03 (-0.3618681E-03)
number of electron 78.0000048 magnetization
augmentation part 10.9105555 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3670
1.2886 1.4453
free energy = -0.144637247737E+03 energy without entropy= -0.144649587514E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 4) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.3122666E-03 (-0.9344388E-04)
number of electron 78.0000048 magnetization
augmentation part 10.9098366 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3804
2.1579 0.9916 0.9916
free energy = -0.144637560003E+03 energy without entropy= -0.144649958278E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 5) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.5793794E-04 (-0.2231356E-04)
number of electron 78.0000048 magnetization
augmentation part 10.9100376 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3988
2.4109 1.1878 1.1878 0.8085
free energy = -0.144637617941E+03 energy without entropy= -0.144649918096E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 6) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.8540375E-05 (-0.8031146E-05)
number of electron 78.0000048 magnetization
augmentation part 10.9100376 magnetization
free energy = -0.144637626482E+03 energy without entropy= -0.144649883050E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-111.2724 2 -59.4228 3 -58.6100 4 -58.2889 5 -58.1947
6 -58.5982 7 -58.7285 8 -41.7127 9 -41.7589 10 -41.4449
11 -41.3587 12 -41.3727 13 -41.1896 14 -41.7692 15 -41.7043
16 -41.9580 17 -42.0943 18 -41.9260 19 -43.4478 20 -44.2457
21 -44.0408 22 -44.2561 23 -43.3463 24 -79.4627 25 -79.9521
26 -79.7474 27 -80.0363
E-fermi : -6.0239 XC(G=0): -0.9727 alpha+bet : -0.5049
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.2143 2.00000
2 -26.1652 2.00000
3 -25.7424 2.00000
4 -25.6885 2.00000
5 -25.6657 2.00000
6 -24.7033 2.00000
7 -23.8728 2.00000
8 -23.1401 2.00000
9 -22.8353 2.00000
10 -21.0150 2.00000
11 -18.5701 2.00000
12 -17.5697 2.00000
13 -16.2133 2.00000
14 -13.8354 2.00000
15 -13.6218 2.00000
16 -12.5252 2.00000
17 -12.5104 2.00000
18 -11.5745 2.00000
19 -11.4442 2.00000
20 -11.1185 2.00000
21 -10.7110 2.00000
22 -10.3793 2.00000
23 -10.3623 2.00000
24 -9.9365 2.00000
25 -9.3774 2.00000
26 -8.9580 2.00000
27 -8.8361 2.00000
28 -8.3254 2.00000
29 -8.2818 2.00000
30 -8.0683 2.00000
31 -7.8710 2.00000
32 -7.8263 2.00000
33 -7.5086 2.00000
34 -7.2521 2.00000
35 -7.0739 2.00000
36 -6.7091 2.00001
37 -6.6225 2.00019
38 -6.5448 2.00144
39 -6.1916 1.99836
40 -2.0418 -0.00000
41 -0.6003 0.00000
42 -0.4066 0.00000
43 -0.2846 0.00000
44 0.0204 0.00000
45 0.3918 0.00000
46 0.4500 0.00000
47 0.5056 0.00000
48 0.5698 0.00000
49 0.7071 0.00000
50 0.7479 0.00000
51 0.8385 0.00000
52 0.9071 0.00000
53 1.1309 0.00000
54 1.1630 0.00000
55 1.2258 0.00000
56 1.2358 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-25.293 -0.010 -0.038 -0.015 -0.010 7.705 0.005 0.018
-0.010 -25.268 -0.011 0.033 0.013 0.005 7.693 0.005
-0.038 -0.011 -25.274 0.002 0.009 0.018 0.005 7.696
-0.015 0.033 0.002 -25.278 -0.008 0.007 -0.016 -0.001
-0.010 0.013 0.009 -0.008 -25.297 0.004 -0.006 -0.004
7.705 0.005 0.018 0.007 0.004 2.355 -0.002 -0.008
0.005 7.693 0.005 -0.016 -0.006 -0.002 2.360 -0.003
0.018 0.005 7.696 -0.001 -0.004 -0.008 -0.003 2.360
0.007 -0.016 -0.001 7.698 0.004 -0.004 0.007 -0.001
0.004 -0.006 -0.004 0.004 7.707 -0.001 0.004 0.002
0.003 -0.003 0.001 -0.001 -0.000 -0.004 -0.001 -0.001
-0.008 0.006 -0.003 0.003 0.001 0.007 -0.001 0.002
-0.002 0.002 -0.000 -0.000 -0.000 0.001 0.002 -0.001
-0.000 0.001 0.003 -0.001 0.000 0.003 -0.001 0.000
0.001 -0.000 0.001 0.003 -0.002 -0.001 0.003 -0.002
-0.003 0.003 0.000 -0.001 0.000 0.002 0.003 -0.002
-0.001 0.001 0.005 -0.001 0.001 0.005 -0.002 0.000
0.001 -0.001 0.003 0.005 -0.003 -0.002 0.005 -0.004
total augmentation occupancy for first ion, spin component: 1
2.002 0.000 -0.001 -0.000 -0.000 0.014 -0.000 -0.003 -0.001 -0.006 0.005 0.005 -0.041 -0.100 0.038 0.027
0.000 2.002 -0.001 0.000 0.000 -0.000 0.012 -0.005 -0.000 -0.001 -0.005 -0.002 -0.099 0.020 -0.101 0.058
-0.001 -0.001 2.002 0.000 0.000 -0.003 -0.005 0.011 0.004 0.002 0.003 0.001 0.029 0.008 0.078 -0.019
-0.000 0.000 0.000 2.003 -0.000 -0.001 -0.000 0.004 0.018 -0.001 -0.001 -0.000 -0.102 0.107 0.044 0.062
-0.000 0.000 0.000 -0.000 2.002 -0.006 -0.001 0.002 -0.001 0.011 0.000 -0.001 0.067 0.071 0.015 -0.044
0.014 -0.000 -0.003 -0.001 -0.006 0.098 -0.003 -0.006 0.007 -0.046 0.044 -0.003 -0.201 -0.284 0.082 0.072
-0.000 0.012 -0.005 -0.000 -0.001 -0.003 0.090 -0.017 0.001 -0.017 -0.039 0.005 -0.156 0.001 -0.287 0.045
-0.003 -0.005 0.011 0.004 0.002 -0.006 -0.017 0.069 0.030 0.013 0.013 -0.003 0.112 0.166 0.274 -0.034
-0.001 -0.000 0.004 0.018 -0.001 0.007 0.001 0.030 0.116 0.001 -0.013 0.006 -0.304 0.246 0.281 0.088
-0.006 -0.001 0.002 -0.001 0.011 -0.046 -0.017 0.013 0.001 0.081 -0.004 0.001 0.257 0.218 -0.016 -0.088
0.005 -0.005 0.003 -0.001 0.000 0.044 -0.039 0.013 -0.013 -0.004 1.711 0.085 -0.021 -0.013 0.031 0.044
0.005 -0.002 0.001 -0.000 -0.001 -0.003 0.005 -0.003 0.006 0.001 0.085 0.012 -0.040 0.058 -0.024 0.014
-0.041 -0.099 0.029 -0.102 0.067 -0.201 -0.156 0.112 -0.304 0.257 -0.021 -0.040 3.635 -0.103 0.240 -1.168
-0.100 0.020 0.008 0.107 0.071 -0.284 0.001 0.166 0.246 0.218 -0.013 0.058 -0.103 3.655 0.091 -0.006
0.038 -0.101 0.078 0.044 0.015 0.082 -0.287 0.274 0.281 -0.016 0.031 -0.024 0.240 0.091 3.584 -0.048
0.027 0.058 -0.019 0.062 -0.044 0.072 0.045 -0.034 0.088 -0.088 0.044 0.014 -1.168 -0.006 -0.048 0.403
0.061 -0.011 -0.005 -0.065 -0.044 0.088 0.004 -0.054 -0.078 -0.072 -0.045 -0.020 -0.006 -1.133 -0.077 0.011
-0.023 0.062 -0.048 -0.030 -0.009 -0.029 0.087 -0.088 -0.098 0.000 0.012 0.008 -0.048 -0.077 -1.165 0.011
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.73819 7.73819 7.73819
Ewald 2817.67193 1247.69996 1468.06124 829.97574 -267.45001 296.81459
Hartree 4076.54720 2698.75789 2781.57280 704.57665 -213.28947 245.48642
E(xc) -330.31025 -330.69487 -330.12752 0.31981 -0.22376 0.12499
Local -7831.56353 -4894.51533 -5174.86035 -1515.31370 457.73476 -555.88663
n-local -102.61698 -102.87539 -100.67956 1.84457 -0.61065 0.63203
augment 208.51549 209.02514 207.12899 -1.80023 1.97229 0.94792
Kinetic 1149.78355 1160.32969 1136.65394 -20.07373 22.16088 12.89719
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.2344017 -4.5347182 -4.5122669 -0.4708851 0.2940519 1.0165127
in kB -2.0101518 -2.1527178 -2.1420598 -0.2235382 0.1395921 0.4825581
external PRESSURE = -2.1016431 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
-----------------------------------------------------------------------------------------------
0.126E+02 0.135E+03 -.471E+02 -.108E+02 -.134E+03 0.437E+02 -.176E+01 -.108E+01 0.324E+01 -.101E-01 -.188E-01 0.921E-02
-.996E+01 -.309E+02 0.126E+03 0.106E+02 0.315E+02 -.126E+03 -.755E+00 -.666E+00 0.362E+00 -.392E-02 -.593E-03 -.276E-02
0.431E+02 -.250E+03 0.414E+02 -.430E+02 0.251E+03 -.406E+02 -.155E-01 -.557E+00 -.747E+00 -.430E-02 0.683E-03 -.153E-02
-.101E+03 -.210E+03 -.121E+03 0.101E+03 0.210E+03 0.121E+03 -.545E+00 -.540E-01 -.567E+00 0.593E-03 -.527E-04 0.236E-02
-.246E+03 -.214E+02 -.777E+02 0.247E+03 0.213E+02 0.786E+02 -.429E+00 0.129E+00 -.967E+00 0.535E-04 -.863E-03 0.305E-02
-.215E+03 0.727E+02 0.133E+03 0.216E+03 -.730E+02 -.133E+03 -.795E+00 0.337E+00 -.636E+00 0.307E-04 -.230E-02 -.812E-03
0.397E+02 -.167E+02 0.255E+03 -.395E+02 0.164E+02 -.255E+03 -.251E+00 0.169E+00 0.316E+00 -.761E-02 -.254E-03 -.155E-02
-.132E+02 -.820E+02 0.603E+02 0.145E+02 0.852E+02 -.644E+02 -.127E+01 -.316E+01 0.414E+01 -.789E-03 0.589E-03 -.664E-03
0.615E+02 -.725E+02 -.147E+02 -.664E+02 0.743E+02 0.165E+02 0.491E+01 -.188E+01 -.178E+01 -.182E-02 0.340E-03 -.158E-03
-.475E+02 -.861E+02 -.107E+02 0.503E+02 0.909E+02 0.104E+02 -.275E+01 -.479E+01 0.325E+00 0.370E-03 0.762E-03 0.352E-03
0.410E+01 -.393E+02 -.843E+02 -.618E+01 0.391E+02 0.894E+02 0.207E+01 0.190E+00 -.515E+01 -.341E-03 -.182E-03 0.108E-02
-.954E+02 -.204E+02 -.329E+01 0.101E+03 0.217E+02 0.285E+01 -.531E+01 -.136E+01 0.453E+00 0.122E-02 -.419E-06 0.364E-03
-.516E+02 0.341E+02 -.641E+02 0.512E+02 -.378E+02 0.684E+02 0.328E+00 0.366E+01 -.431E+01 -.236E-03 -.106E-02 0.139E-02
-.553E+02 0.769E+02 0.294E+02 0.565E+02 -.823E+02 -.299E+02 -.119E+01 0.539E+01 0.535E+00 0.263E-03 -.726E-03 0.676E-04
-.654E+02 -.220E+02 0.756E+02 0.676E+02 0.243E+02 -.798E+02 -.223E+01 -.232E+01 0.424E+01 0.384E-03 -.241E-03 -.570E-03
-.266E+02 -.423E+02 0.824E+02 0.294E+02 0.455E+02 -.857E+02 -.283E+01 -.324E+01 0.326E+01 -.113E-02 0.825E-04 -.698E-03
0.639E+02 -.300E+02 0.539E+02 -.691E+02 0.316E+02 -.543E+02 0.516E+01 -.164E+01 0.506E+00 -.230E-02 -.342E-03 -.403E-03
-.420E+01 0.587E+02 0.722E+02 0.460E+01 -.638E+02 -.743E+02 -.456E+00 0.510E+01 0.210E+01 -.162E-02 -.238E-03 -.586E-03
0.985E+02 0.485E+02 0.456E+02 -.106E+03 -.474E+02 -.488E+02 0.729E+01 -.994E+00 0.313E+01 0.200E-02 -.590E-03 0.728E-03
0.751E+02 0.480E+02 -.100E+03 -.781E+02 -.529E+02 0.105E+03 0.300E+01 0.503E+01 -.543E+01 -.272E-02 -.315E-02 0.329E-02
0.285E+02 0.729E+02 -.109E+03 -.324E+02 -.775E+02 0.114E+03 0.404E+01 0.451E+01 -.530E+01 -.123E-03 -.582E-03 0.325E-03
-.154E+01 -.425E+02 0.921E+02 0.568E+01 0.464E+02 -.982E+02 -.425E+01 -.383E+01 0.592E+01 -.250E-02 -.690E-03 0.700E-04
0.489E+02 -.415E+02 -.471E+02 -.474E+02 0.448E+02 0.536E+02 -.149E+01 -.341E+01 -.657E+01 -.226E-02 -.637E-03 -.256E-02
0.784E+02 0.468E+03 0.675E+02 -.528E+02 -.496E+03 -.588E+02 -.255E+02 0.273E+02 -.868E+01 -.181E-01 -.606E-02 -.185E-01
0.324E+03 -.207E+03 -.234E+03 -.325E+03 0.241E+03 0.220E+03 0.178E+01 -.342E+02 0.144E+02 -.204E-01 0.850E-02 0.107E-01
-.235E+03 0.132E+03 -.377E+03 0.270E+03 -.115E+03 0.372E+03 -.343E+02 -.175E+02 0.527E+01 0.270E-02 0.492E-02 -.221E-02
0.318E+03 0.606E+02 0.145E+03 -.348E+03 -.951E+02 -.148E+03 0.299E+02 0.345E+02 0.306E+01 0.741E-04 -.682E-02 -.126E-01
-----------------------------------------------------------------------------------------------
0.277E+02 -.559E+01 -.112E+02 0.568E-13 0.227E-12 0.284E-13 -.276E+02 0.561E+01 0.112E+02 -.727E-01 -.283E-01 -.126E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.61015 7.45315 8.06186 0.045676 0.000297 -0.201174
8.69921 8.75103 6.57864 -0.093847 -0.035042 0.140869
8.69906 10.19464 7.11552 0.046060 0.004627 -0.016740
9.81419 10.25858 8.18537 -0.071182 0.003986 -0.015682
10.72991 9.03132 7.92151 0.102283 0.001902 -0.036255
10.19332 8.39384 6.63094 0.023976 0.067401 -0.011702
8.11983 8.61991 5.17443 -0.026433 -0.094955 0.047199
8.96868 10.83470 6.25304 -0.003944 0.028546 0.031139
7.72151 10.55211 7.47061 -0.006182 -0.012641 0.027217
10.36058 11.20845 8.11105 0.017451 0.012829 0.025507
9.39393 10.21449 9.20051 -0.011902 -0.004507 0.011030
11.79027 9.30905 7.82058 -0.058482 -0.004678 0.014425
10.66029 8.31761 8.75371 0.006035 -0.004363 0.031559
10.41459 7.32207 6.53084 -0.001034 -0.050963 0.038029
10.64610 8.88940 5.74733 0.012844 -0.041343 0.041659
8.70478 9.28733 4.51651 -0.024792 -0.005304 -0.043847
7.07110 8.94079 5.09421 -0.054737 -0.004232 0.047251
8.21008 7.60147 4.76857 -0.063444 -0.013168 0.046011
6.01975 5.79763 7.16834 -0.013672 0.061143 -0.078873
5.59070 7.66977 9.53287 0.012481 0.156788 -0.021868
8.22892 6.53770 10.28359 0.130582 -0.044764 0.006938
5.17247 7.96726 5.91997 -0.113066 0.071516 -0.146412
4.87853 7.96621 7.44745 0.029647 -0.072155 -0.087329
6.91214 5.65011 7.54922 0.104185 0.030145 0.029222
5.93922 8.30543 8.87577 0.000751 0.050234 -0.000598
8.74378 7.08364 9.65936 0.016455 -0.054108 0.057157
4.65635 7.49813 6.59613 -0.005710 -0.047193 0.065269
-----------------------------------------------------------------------------------
total drift: 0.005013 -0.012602 -0.013131
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -144.6376264816 eV
energy without entropy= -144.6498830497 energy(sigma->0) = -144.64171200
d Force = 0.9528083E-02[ 0.496E-02, 0.141E-01] d Energy = 0.9443531E-02 0.846E-04
d Force = 0.7190796E+01[ 0.726E+01, 0.712E+01] d Ewald = 0.7190736E+01 0.597E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.133E-01 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 4.1228
eigenvalue spectrum of G is 9.0622 9.4117 9.4117 8.6506 8.6506 5.1365 5.1365 1.2994 0.0403 0.9929
0.9929 1.0445 1.0445 0.4417 0.5260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 1) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.7113941E-02 (-0.4368078E+00)
number of electron 78.0000023 magnetization
augmentation part 10.9101130 magnetization
free energy = -0.144644731882E+03 energy without entropy= -0.144657191353E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 2) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) :-0.7339369E-02 (-0.9488856E-02)
number of electron 78.0000023 magnetization
augmentation part 10.9112364 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0127
1.0127
free energy = -0.144652071251E+03 energy without entropy= -0.144664407633E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 3) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.1106715E-03 (-0.2551080E-03)
number of electron 78.0000023 magnetization
augmentation part 10.9104487 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5465
1.0145 2.0786
free energy = -0.144652181923E+03 energy without entropy= -0.144664617818E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 4) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) :-0.4510523E-03 (-0.1259365E-03)
number of electron 78.0000023 magnetization
augmentation part 10.9093582 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4683
2.2860 1.0594 1.0594
free energy = -0.144652632975E+03 energy without entropy= -0.144665054853E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 5) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.4052638E-04 (-0.2848425E-04)
number of electron 78.0000023 magnetization
augmentation part 10.9101019 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3503
2.3739 1.1476 1.1476 0.7320
free energy = -0.144652673501E+03 energy without entropy= -0.144665030381E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 6) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.1517136E-04 (-0.2233047E-05)
number of electron 78.0000023 magnetization
augmentation part 10.9101584 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3989
2.3954 1.0486 1.0486 1.2508 1.2508
free energy = -0.144652688673E+03 energy without entropy= -0.144665042720E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 7) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.3806922E-04 (-0.1050469E-05)
number of electron 78.0000023 magnetization
augmentation part 10.9100631 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4197
2.5941 2.0040 1.0827 1.0827 1.0090 0.7457
free energy = -0.144652726742E+03 energy without entropy= -0.144665094812E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 8) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.4027168E-04 (-0.6173064E-06)
number of electron 78.0000023 magnetization
augmentation part 10.9100676 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4109
2.6428 2.1179 1.0928 1.0928 0.8899 1.0202 1.0202
free energy = -0.144652767014E+03 energy without entropy= -0.144665124890E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 9) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.5486595E-04 (-0.7602550E-06)
number of electron 78.0000023 magnetization
augmentation part 10.9101007 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5213
2.9787 2.4350 1.4541 1.4541 0.9288 0.9288 0.9953 0.9953
free energy = -0.144652821880E+03 energy without entropy= -0.144665160659E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 10) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.5701266E-04 (-0.4786739E-06)
number of electron 78.0000023 magnetization
augmentation part 10.9100849 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6435
4.2328 2.5522 1.8028 1.0290 1.0290 1.1746 0.8433 1.0639 1.0639
free energy = -0.144652878892E+03 energy without entropy= -0.144665217758E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 11) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.2742493E-04 (-0.2223022E-06)
number of electron 78.0000023 magnetization
augmentation part 10.9100797 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6835
4.9784 2.5549 1.7598 1.0950 1.0950 1.2777 1.2777 1.1004 0.8479 0.8479
free energy = -0.144652906317E+03 energy without entropy= -0.144665247523E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 12) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.2065085E-04 (-0.9592861E-07)
number of electron 78.0000023 magnetization
augmentation part 10.9100674 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8055
6.0918 2.6016 2.2682 1.4694 1.4694 1.0526 1.0526 1.0548 1.0548 0.8910
0.8543
free energy = -0.144652926968E+03 energy without entropy= -0.144665268921E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 13) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.1380693E-04 (-0.5719153E-07)
number of electron 78.0000023 magnetization
augmentation part 10.9100690 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8212
6.7418 2.7103 2.2462 1.5193 1.5193 1.0584 1.0584 1.1493 1.1493 0.9114
0.9114 0.8798
free energy = -0.144652940775E+03 energy without entropy= -0.144665283246E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 14) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.6541229E-05 (-0.2293135E-07)
number of electron 78.0000023 magnetization
augmentation part 10.9100690 magnetization
free energy = -0.144652947316E+03 energy without entropy= -0.144665289451E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-111.2581 2 -59.3988 3 -58.5914 4 -58.2687 5 -58.1698
6 -58.5787 7 -58.7192 8 -41.7049 9 -41.7277 10 -41.4228
11 -41.3295 12 -41.3758 13 -41.1531 14 -41.7333 15 -41.7033
16 -41.9304 17 -42.0740 18 -41.9352 19 -43.4397 20 -44.2525
21 -44.0217 22 -44.2541 23 -43.3716 24 -79.4791 25 -79.9369
26 -79.7248 27 -80.0714
E-fermi : -6.0237 XC(G=0): -0.9651 alpha+bet : -0.5049
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.1948 2.00000
2 -26.1566 2.00000
3 -25.7322 2.00000
4 -25.6750 2.00000
5 -25.6510 2.00000
6 -24.7206 2.00000
7 -23.8614 2.00000
8 -23.1297 2.00000
9 -22.8371 2.00000
10 -20.9967 2.00000
11 -18.5533 2.00000
12 -17.5529 2.00000
13 -16.1976 2.00000
14 -13.8173 2.00000
15 -13.6043 2.00000
16 -12.5429 2.00000
17 -12.5079 2.00000
18 -11.5572 2.00000
19 -11.4300 2.00000
20 -11.1090 2.00000
21 -10.7043 2.00000
22 -10.3640 2.00000
23 -10.3579 2.00000
24 -9.9243 2.00000
25 -9.3758 2.00000
26 -8.9472 2.00000
27 -8.8418 2.00000
28 -8.3117 2.00000
29 -8.2581 2.00000
30 -8.0395 2.00000
31 -7.8673 2.00000
32 -7.8238 2.00000
33 -7.4964 2.00000
34 -7.2343 2.00000
35 -7.0664 2.00000
36 -6.7217 2.00001
37 -6.6240 2.00018
38 -6.5373 2.00170
39 -6.1912 1.99811
40 -2.0287 -0.00000
41 -0.5951 0.00000
42 -0.3943 0.00000
43 -0.2679 0.00000
44 0.0327 0.00000
45 0.3997 0.00000
46 0.4606 0.00000
47 0.5164 0.00000
48 0.5718 0.00000
49 0.7139 0.00000
50 0.7515 0.00000
51 0.8565 0.00000
52 0.9251 0.00000
53 1.1370 0.00000
54 1.1781 0.00000
55 1.2239 0.00000
56 1.2474 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-25.281 -0.011 -0.039 -0.014 -0.010 7.699 0.005 0.018
-0.011 -25.256 -0.010 0.033 0.012 0.005 7.687 0.005
-0.039 -0.010 -25.263 0.002 0.009 0.018 0.005 7.690
-0.014 0.033 0.002 -25.268 -0.009 0.006 -0.016 -0.001
-0.010 0.012 0.009 -0.009 -25.285 0.004 -0.005 -0.004
7.699 0.005 0.018 0.006 0.004 2.358 -0.002 -0.008
0.005 7.687 0.005 -0.016 -0.005 -0.002 2.363 -0.002
0.018 0.005 7.690 -0.001 -0.004 -0.008 -0.002 2.363
0.006 -0.016 -0.001 7.692 0.004 -0.004 0.007 -0.001
0.004 -0.005 -0.004 0.004 7.700 -0.001 0.003 0.002
0.003 -0.002 0.001 -0.001 -0.000 -0.003 -0.001 -0.001
-0.008 0.005 -0.003 0.003 0.001 0.007 -0.000 0.002
-0.002 0.002 -0.000 -0.000 -0.000 0.001 0.001 -0.001
-0.000 0.000 0.003 -0.002 0.000 0.003 -0.001 -0.000
0.000 -0.000 0.001 0.003 -0.002 -0.001 0.003 -0.002
-0.004 0.003 0.000 -0.001 0.001 0.002 0.003 -0.002
-0.001 0.001 0.005 -0.002 0.001 0.005 -0.003 -0.000
0.001 -0.001 0.003 0.005 -0.003 -0.002 0.005 -0.004
total augmentation occupancy for first ion, spin component: 1
2.002 0.000 -0.001 -0.000 -0.001 0.014 -0.000 -0.003 -0.000 -0.006 0.005 0.005 -0.040 -0.100 0.040 0.026
0.000 2.002 -0.001 0.000 0.000 -0.000 0.012 -0.005 0.000 -0.001 -0.005 -0.002 -0.101 0.021 -0.101 0.059
-0.001 -0.001 2.002 0.000 0.000 -0.003 -0.005 0.011 0.004 0.003 0.003 0.001 0.029 0.008 0.076 -0.019
-0.000 0.000 0.000 2.003 -0.000 -0.000 0.000 0.004 0.018 -0.001 -0.001 -0.000 -0.103 0.108 0.043 0.062
-0.001 0.000 0.000 -0.000 2.002 -0.006 -0.001 0.003 -0.001 0.011 -0.000 -0.001 0.067 0.072 0.018 -0.044
0.014 -0.000 -0.003 -0.000 -0.006 0.098 -0.004 -0.006 0.007 -0.046 0.045 -0.003 -0.204 -0.283 0.083 0.073
-0.000 0.012 -0.005 0.000 -0.001 -0.004 0.091 -0.017 0.002 -0.018 -0.038 0.005 -0.162 0.002 -0.288 0.047
-0.003 -0.005 0.011 0.004 0.003 -0.006 -0.017 0.069 0.030 0.013 0.012 -0.003 0.113 0.166 0.271 -0.035
-0.000 0.000 0.004 0.018 -0.001 0.007 0.002 0.030 0.116 0.002 -0.014 0.006 -0.305 0.244 0.278 0.088
-0.006 -0.001 0.003 -0.001 0.011 -0.046 -0.018 0.013 0.002 0.081 -0.005 0.000 0.260 0.218 -0.011 -0.089
0.005 -0.005 0.003 -0.001 -0.000 0.045 -0.038 0.012 -0.014 -0.005 1.711 0.085 -0.022 -0.019 0.033 0.044
0.005 -0.002 0.001 -0.000 -0.001 -0.003 0.005 -0.003 0.006 0.000 0.085 0.012 -0.041 0.057 -0.025 0.015
-0.040 -0.101 0.029 -0.103 0.067 -0.204 -0.162 0.113 -0.305 0.260 -0.022 -0.041 3.666 -0.076 0.254 -1.180
-0.100 0.021 0.008 0.108 0.072 -0.283 0.002 0.166 0.244 0.218 -0.019 0.057 -0.076 3.644 0.092 -0.017
0.040 -0.101 0.076 0.043 0.018 0.083 -0.288 0.271 0.278 -0.011 0.033 -0.025 0.254 0.092 3.575 -0.053
0.026 0.059 -0.019 0.062 -0.044 0.073 0.047 -0.035 0.088 -0.089 0.044 0.015 -1.180 -0.017 -0.053 0.407
0.062 -0.012 -0.006 -0.066 -0.044 0.088 0.003 -0.053 -0.077 -0.072 -0.042 -0.020 -0.017 -1.130 -0.078 0.015
-0.024 0.062 -0.047 -0.029 -0.011 -0.029 0.087 -0.087 -0.097 -0.002 0.010 0.008 -0.053 -0.078 -1.162 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.73819 7.73819 7.73819
Ewald 2817.66909 1255.54097 1466.80618 831.31997 -255.64923 302.05759
Hartree 4080.07430 2703.66891 2780.24883 706.37448 -203.65696 248.28094
E(xc) -330.33135 -330.68144 -330.12764 0.31616 -0.22071 0.13184
Local -7836.42913 -4906.46556 -5171.80336 -1518.75181 436.18005 -563.40872
n-local -102.62678 -102.74388 -100.72061 1.90048 -0.44411 0.65977
augment 208.60557 208.94093 207.11549 -1.79709 1.96340 0.91562
Kinetic 1150.94174 1159.61036 1136.20732 -19.72147 22.11398 12.35178
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.3583527 -4.3915198 -4.5356219 -0.3592801 0.2864268 0.9888215
in kB -2.0689937 -2.0847388 -2.1531469 -0.1705572 0.1359723 0.4694126
external PRESSURE = -2.1022931 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+02 0.138E+03 -.493E+02 -.124E+02 -.137E+03 0.459E+02 -.187E+01 -.114E+01 0.331E+01 0.283E-03 0.618E-03 -.290E-03
-.113E+02 -.315E+02 0.126E+03 0.120E+02 0.321E+02 -.126E+03 -.771E+00 -.703E+00 0.331E+00 0.528E-04 0.921E-04 -.210E-04
0.428E+02 -.251E+03 0.415E+02 -.428E+02 0.251E+03 -.408E+02 -.606E-01 -.553E+00 -.729E+00 0.413E-04 0.384E-05 0.433E-04
-.101E+03 -.210E+03 -.121E+03 0.101E+03 0.210E+03 0.121E+03 -.518E+00 -.413E-01 -.557E+00 0.996E-05 0.487E-04 0.103E-04
-.246E+03 -.217E+02 -.776E+02 0.247E+03 0.215E+02 0.785E+02 -.483E+00 0.123E+00 -.961E+00 0.179E-03 0.362E-04 -.293E-05
-.215E+03 0.726E+02 0.133E+03 0.216E+03 -.729E+02 -.133E+03 -.792E+00 0.280E+00 -.606E+00 0.108E-03 0.400E-04 0.105E-05
0.394E+02 -.169E+02 0.255E+03 -.391E+02 0.167E+02 -.255E+03 -.303E+00 0.243E+00 0.294E+00 0.119E-03 0.268E-04 0.161E-03
-.131E+02 -.821E+02 0.603E+02 0.144E+02 0.853E+02 -.645E+02 -.126E+01 -.318E+01 0.415E+01 0.171E-05 -.309E-04 0.411E-04
0.614E+02 -.724E+02 -.147E+02 -.663E+02 0.743E+02 0.165E+02 0.489E+01 -.185E+01 -.179E+01 0.276E-04 -.110E-05 0.745E-05
-.475E+02 -.861E+02 -.108E+02 0.502E+02 0.909E+02 0.105E+02 -.275E+01 -.479E+01 0.318E+00 0.582E-05 -.202E-04 0.288E-05
0.405E+01 -.392E+02 -.843E+02 -.612E+01 0.390E+02 0.894E+02 0.206E+01 0.197E+00 -.514E+01 0.534E-05 0.462E-05 -.214E-04
-.956E+02 -.205E+02 -.335E+01 0.101E+03 0.219E+02 0.290E+01 -.535E+01 -.137E+01 0.450E+00 0.252E-04 -.585E-06 -.105E-04
-.516E+02 0.341E+02 -.641E+02 0.512E+02 -.377E+02 0.684E+02 0.340E+00 0.365E+01 -.430E+01 0.261E-04 0.126E-04 -.144E-04
-.553E+02 0.768E+02 0.291E+02 0.565E+02 -.822E+02 -.296E+02 -.118E+01 0.537E+01 0.503E+00 0.302E-04 0.214E-04 0.992E-05
-.655E+02 -.218E+02 0.758E+02 0.678E+02 0.241E+02 -.800E+02 -.226E+01 -.232E+01 0.427E+01 0.226E-04 0.181E-05 0.332E-04
-.262E+02 -.421E+02 0.825E+02 0.290E+02 0.453E+02 -.858E+02 -.279E+01 -.322E+01 0.328E+01 -.590E-05 -.169E-04 0.606E-04
0.639E+02 -.302E+02 0.537E+02 -.691E+02 0.319E+02 -.541E+02 0.514E+01 -.164E+01 0.461E+00 0.624E-04 0.156E-04 0.961E-05
-.400E+01 0.588E+02 0.723E+02 0.438E+01 -.640E+02 -.744E+02 -.429E+00 0.514E+01 0.210E+01 0.222E-04 0.492E-04 0.354E-04
0.980E+02 0.482E+02 0.461E+02 -.105E+03 -.472E+02 -.493E+02 0.724E+01 -.104E+01 0.315E+01 -.534E-04 0.288E-05 -.113E-04
0.751E+02 0.471E+02 -.101E+03 -.782E+02 -.519E+02 0.106E+03 0.303E+01 0.498E+01 -.551E+01 0.383E-04 0.932E-04 -.748E-04
0.271E+02 0.742E+02 -.108E+03 -.309E+02 -.788E+02 0.114E+03 0.392E+01 0.462E+01 -.530E+01 -.164E-04 -.208E-04 0.317E-04
0.636E+00 -.425E+02 0.931E+02 0.319E+01 0.464E+02 -.991E+02 -.400E+01 -.383E+01 0.600E+01 -.141E-04 0.238E-04 -.254E-04
0.489E+02 -.430E+02 -.462E+02 -.474E+02 0.464E+02 0.526E+02 -.150E+01 -.353E+01 -.650E+01 0.604E-05 0.252E-04 0.580E-04
0.781E+02 0.470E+03 0.683E+02 -.528E+02 -.497E+03 -.596E+02 -.253E+02 0.276E+02 -.863E+01 0.117E-04 0.205E-03 -.102E-03
0.323E+03 -.208E+03 -.234E+03 -.324E+03 0.242E+03 0.220E+03 0.151E+01 -.341E+02 0.147E+02 0.120E-03 0.375E-03 -.409E-04
-.234E+03 0.130E+03 -.377E+03 0.268E+03 -.112E+03 0.372E+03 -.338E+02 -.183E+02 0.535E+01 0.183E-03 0.211E-03 -.142E-03
0.318E+03 0.622E+02 0.144E+03 -.347E+03 -.973E+02 -.146E+03 0.289E+02 0.352E+02 0.209E+01 -.110E-03 -.205E-03 0.108E-03
-----------------------------------------------------------------------------------------------
0.283E+02 -.578E+01 -.107E+02 0.114E-12 0.284E-13 0.568E-13 -.283E+02 0.576E+01 0.107E+02 0.118E-02 0.161E-02 -.143E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.60620 7.45101 8.05618 0.120447 0.081542 -0.113751
8.70076 8.75123 6.58095 -0.090325 -0.096236 0.123997
8.69983 10.19290 7.11713 -0.036058 0.033005 0.023117
9.81310 10.25840 8.18681 -0.027752 -0.003147 0.021450
10.73253 9.03228 7.92303 -0.019961 -0.028028 -0.006660
10.19499 8.39357 6.63261 0.018980 -0.024772 0.052684
8.11569 8.61474 5.18003 -0.054346 0.037022 0.024936
8.96644 10.83493 6.25651 0.005027 0.043263 0.003444
7.72008 10.54693 7.47409 0.032008 -0.016412 0.011044
10.35899 11.20884 8.11360 0.011928 0.012571 0.023395
9.39333 10.21317 9.20291 -0.007741 -0.006328 -0.013633
11.78996 9.31054 7.82335 0.021732 0.019968 0.001034
10.66144 8.31835 8.75618 0.011540 0.014892 0.004636
10.41523 7.31934 6.53753 -0.012864 0.000864 0.034182
10.64923 8.88398 5.74964 0.028569 -0.009820 -0.010435
8.69572 9.28166 4.51473 -0.043343 -0.036471 -0.018990
7.06534 8.93778 5.10773 -0.010511 -0.018685 0.039972
8.20018 7.59662 4.77733 -0.050249 -0.065229 0.027360
6.02250 5.80654 7.15245 0.021579 0.040528 -0.055735
5.59136 7.68924 9.53733 -0.008388 0.107378 0.022605
8.24644 6.53267 10.27793 0.117126 -0.046028 0.006959
5.15679 7.96134 5.90471 -0.175581 0.014637 -0.053748
4.88688 7.97269 7.44050 0.024761 -0.082692 -0.077171
6.91340 5.65224 7.53743 0.034968 -0.007606 0.002314
5.94175 8.31523 8.87425 0.028438 0.083157 -0.073380
8.74663 7.09235 9.65438 -0.000552 -0.065484 0.026839
4.66467 7.48727 6.59863 0.060568 0.018110 -0.026465
-----------------------------------------------------------------------------------
total drift: 0.014730 -0.014992 -0.012407
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -144.6529473163 eV
energy without entropy= -144.6652894507 energy(sigma->0) = -144.65706136
d Force = 0.1526385E-01[ 0.132E-01, 0.174E-01] d Energy = 0.1532083E-01-0.570E-04
d Force =-0.6583331E+01[-0.647E+01,-0.669E+01] d Ewald =-0.6583098E+01-0.233E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.998E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 4.6047
eigenvalue spectrum of G is 13.6360 13.6360 8.9622 8.9622 6.4474 5.5323 5.5323 0.7098 0.7098 0.2847
1.0169 1.0169 0.9887 0.9887 0.6468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 1) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) : 0.1358357E-01 (-0.1891173E+01)
number of electron 78.0000051 magnetization
augmentation part 10.9111240 magnetization
free energy = -0.144639357202E+03 energy without entropy= -0.144652428784E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 2) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.4038622E-01 (-0.4737911E-01)
number of electron 78.0000051 magnetization
augmentation part 10.9141364 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9382
0.9382
free energy = -0.144679743423E+03 energy without entropy= -0.144692329968E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 3) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) : 0.1513016E-02 (-0.1446325E-02)
number of electron 78.0000051 magnetization
augmentation part 10.9102796 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3907
1.0459 1.7354
free energy = -0.144678230407E+03 energy without entropy= -0.144691141198E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 4) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.1168788E-02 (-0.6410778E-03)
number of electron 78.0000051 magnetization
augmentation part 10.9067603 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4458
2.1949 1.0712 1.0712
free energy = -0.144679399195E+03 energy without entropy= -0.144692433194E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 5) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.3490567E-03 (-0.1303942E-03)
number of electron 78.0000051 magnetization
augmentation part 10.9088913 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3243
2.3075 1.1225 1.1225 0.7448
free energy = -0.144679748252E+03 energy without entropy= -0.144692550674E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 6) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.3682164E-04 (-0.1070772E-04)
number of electron 78.0000051 magnetization
augmentation part 10.9089046 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3673
2.3609 1.0550 1.0550 1.1828 1.1828
free energy = -0.144679785073E+03 energy without entropy= -0.144692572824E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 7) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.3027465E-04 (-0.2250994E-05)
number of electron 78.0000051 magnetization
augmentation part 10.9087019 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3885
2.5340 1.7368 1.0562 1.0562 1.1588 0.7892
free energy = -0.144679815348E+03 energy without entropy= -0.144692651177E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 8) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.3305373E-04 (-0.1097901E-05)
number of electron 78.0000051 magnetization
augmentation part 10.9086930 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3872
2.5635 1.9423 1.1022 1.1022 0.9744 1.0129 1.0129
free energy = -0.144679848402E+03 energy without entropy= -0.144692667504E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 9) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.3297204E-04 (-0.6399333E-06)
number of electron 78.0000051 magnetization
augmentation part 10.9087218 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4329
2.6466 2.1380 1.3507 1.3507 0.9335 0.9335 1.0553 1.0553
free energy = -0.144679881374E+03 energy without entropy= -0.144692668735E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 10) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.4466260E-04 (-0.3324387E-06)
number of electron 78.0000051 magnetization
augmentation part 10.9086962 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5009
2.9971 2.4965 1.6582 1.3244 1.0723 1.0723 0.8829 1.0021 1.0021
free energy = -0.144679926036E+03 energy without entropy= -0.144692714928E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 11) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.3497909E-04 (-0.2681565E-06)
number of electron 78.0000051 magnetization
augmentation part 10.9086774 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5886
3.8106 2.4853 1.7647 1.0904 1.0904 1.3689 1.3689 1.0262 0.9402 0.9402
free energy = -0.144679961016E+03 energy without entropy= -0.144692749176E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 12) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.2523926E-04 (-0.1451619E-06)
number of electron 78.0000051 magnetization
augmentation part 10.9086790 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7596
5.4350 2.5986 2.2435 1.4998 1.4998 1.0750 1.0750 1.0307 1.0307 0.9335
0.9335
free energy = -0.144679986255E+03 energy without entropy= -0.144692769776E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 13) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.1345390E-04 (-0.7178303E-07)
number of electron 78.0000051 magnetization
augmentation part 10.9086822 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8148
6.3805 2.7089 2.2952 1.5406 1.5406 1.0820 1.0820 1.3062 0.9990 0.9990
0.9039 0.9394
free energy = -0.144679999709E+03 energy without entropy= -0.144692784099E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 14) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.7237163E-05 (-0.3019678E-07)
number of electron 78.0000051 magnetization
augmentation part 10.9086822 magnetization
free energy = -0.144680006946E+03 energy without entropy= -0.144692793717E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-111.2538 2 -59.3585 3 -58.5749 4 -58.2541 5 -58.1558
6 -58.5706 7 -58.7126 8 -41.6969 9 -41.7236 10 -41.4115
11 -41.3131 12 -41.3489 13 -41.1416 14 -41.7289 15 -41.6854
16 -41.9180 17 -42.0638 18 -41.8958 19 -43.4096 20 -44.2322
21 -44.0221 22 -44.2225 23 -43.3988 24 -79.4968 25 -79.9252
26 -79.7079 27 -80.0987
E-fermi : -6.0449 XC(G=0): -0.9611 alpha+bet : -0.5049
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.1875 2.00000
2 -26.1611 2.00000
3 -25.7413 2.00000
4 -25.6720 2.00000
5 -25.6523 2.00000
6 -24.7215 2.00000
7 -23.8526 2.00000
8 -23.1236 2.00000
9 -22.8328 2.00000
10 -20.9767 2.00000
11 -18.5373 2.00000
12 -17.5394 2.00000
13 -16.1804 2.00000
14 -13.7999 2.00000
15 -13.6418 2.00000
16 -12.5563 2.00000
17 -12.4960 2.00000
18 -11.5317 2.00000
19 -11.4149 2.00000
20 -11.1058 2.00000
21 -10.6984 2.00000
22 -10.3556 2.00000
23 -10.3448 2.00000
24 -9.9149 2.00000
25 -9.3835 2.00000
26 -8.9497 2.00000
27 -8.8392 2.00000
28 -8.2864 2.00000
29 -8.2425 2.00000
30 -8.0245 2.00000
31 -7.8628 2.00000
32 -7.8044 2.00000
33 -7.4923 2.00000
34 -7.2164 2.00000
35 -7.0825 2.00000
36 -6.7415 2.00001
37 -6.6372 2.00023
38 -6.5336 2.00297
39 -6.2119 1.99678
40 -1.9542 -0.00000
41 -0.5932 0.00000
42 -0.3718 0.00000
43 -0.2600 0.00000
44 0.0642 0.00000
45 0.4056 0.00000
46 0.4632 0.00000
47 0.5030 0.00000
48 0.5862 0.00000
49 0.7228 0.00000
50 0.7616 0.00000
51 0.8578 0.00000
52 0.9302 0.00000
53 1.1406 0.00000
54 1.1847 0.00000
55 1.2308 0.00000
56 1.2548 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-25.276 -0.012 -0.040 -0.015 -0.010 7.696 0.005 0.019
-0.012 -25.251 -0.011 0.034 0.013 0.005 7.684 0.005
-0.040 -0.011 -25.260 0.001 0.011 0.019 0.005 7.689
-0.015 0.034 0.001 -25.266 -0.009 0.007 -0.016 -0.000
-0.010 0.013 0.011 -0.009 -25.280 0.004 -0.006 -0.005
7.696 0.005 0.019 0.007 0.004 2.360 -0.002 -0.008
0.005 7.684 0.005 -0.016 -0.006 -0.002 2.365 -0.003
0.019 0.005 7.689 -0.000 -0.005 -0.008 -0.003 2.364
0.007 -0.016 -0.000 7.692 0.004 -0.004 0.008 -0.001
0.004 -0.006 -0.005 0.004 7.698 -0.001 0.004 0.002
0.003 -0.003 0.001 -0.001 -0.000 -0.003 -0.001 -0.001
-0.008 0.006 -0.002 0.003 0.002 0.007 0.000 0.002
-0.002 0.002 0.000 -0.000 0.000 0.002 0.001 -0.001
-0.000 -0.000 0.003 -0.002 0.000 0.002 -0.001 -0.001
-0.000 -0.000 0.001 0.003 -0.002 -0.001 0.002 -0.002
-0.004 0.003 0.001 -0.001 0.001 0.003 0.002 -0.002
-0.001 0.000 0.005 -0.002 0.001 0.004 -0.002 -0.002
0.000 -0.001 0.003 0.005 -0.003 -0.002 0.004 -0.004
total augmentation occupancy for first ion, spin component: 1
2.003 -0.000 -0.001 -0.000 -0.001 0.015 -0.001 -0.003 -0.001 -0.007 0.006 0.005 -0.040 -0.104 0.045 0.026
-0.000 2.003 -0.001 0.000 0.000 -0.001 0.014 -0.005 0.001 -0.001 -0.005 -0.002 -0.105 0.027 -0.104 0.061
-0.001 -0.001 2.003 0.000 0.000 -0.003 -0.005 0.012 0.004 0.003 0.003 0.001 0.028 0.008 0.076 -0.018
-0.000 0.000 0.000 2.003 -0.000 -0.001 0.001 0.004 0.019 -0.002 -0.002 -0.000 -0.106 0.110 0.040 0.064
-0.001 0.000 0.000 -0.000 2.002 -0.007 -0.001 0.003 -0.002 0.012 -0.000 -0.001 0.065 0.072 0.018 -0.042
0.015 -0.001 -0.003 -0.001 -0.007 0.101 -0.005 -0.006 0.006 -0.046 0.049 -0.003 -0.203 -0.292 0.090 0.073
-0.001 0.014 -0.005 0.001 -0.001 -0.005 0.093 -0.017 0.004 -0.018 -0.041 0.005 -0.175 0.013 -0.296 0.051
-0.003 -0.005 0.012 0.004 0.003 -0.006 -0.017 0.071 0.030 0.014 0.011 -0.003 0.114 0.162 0.273 -0.035
-0.001 0.001 0.004 0.019 -0.002 0.006 0.004 0.030 0.117 0.002 -0.017 0.005 -0.312 0.251 0.266 0.090
-0.007 -0.001 0.003 -0.002 0.012 -0.046 -0.018 0.014 0.002 0.082 -0.008 0.000 0.258 0.219 -0.009 -0.089
0.006 -0.005 0.003 -0.002 -0.000 0.049 -0.041 0.011 -0.017 -0.008 1.714 0.087 -0.005 -0.043 0.042 0.036
0.005 -0.002 0.001 -0.000 -0.001 -0.003 0.005 -0.003 0.005 0.000 0.087 0.013 -0.038 0.052 -0.023 0.014
-0.040 -0.105 0.028 -0.106 0.065 -0.203 -0.175 0.114 -0.312 0.258 -0.005 -0.038 3.753 -0.110 0.298 -1.211
-0.104 0.027 0.008 0.110 0.072 -0.292 0.013 0.162 0.251 0.219 -0.043 0.052 -0.110 3.689 0.055 -0.005
0.045 -0.104 0.076 0.040 0.018 0.090 -0.296 0.273 0.266 -0.009 0.042 -0.023 0.298 0.055 3.604 -0.069
0.026 0.061 -0.018 0.064 -0.042 0.073 0.051 -0.035 0.090 -0.089 0.036 0.014 -1.211 -0.005 -0.069 0.419
0.063 -0.015 -0.006 -0.066 -0.044 0.090 -0.000 -0.052 -0.079 -0.072 -0.032 -0.018 -0.005 -1.146 -0.066 0.011
-0.027 0.063 -0.048 -0.028 -0.010 -0.031 0.089 -0.087 -0.092 -0.002 0.007 0.007 -0.069 -0.065 -1.172 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 7.73819 7.73819 7.73819
Ewald 2823.72833 1280.72355 1464.38692 837.21272 -255.50172 311.95011
Hartree 4090.64338 2723.84533 2778.59201 710.54432 -199.68897 257.62994
E(xc) -330.37252 -330.67434 -330.14778 0.31614 -0.23763 0.13432
Local -7854.80086 -4951.19193 -5167.22952 -1529.33147 431.45685 -582.02095
n-local -102.47506 -102.34967 -100.54753 2.07987 -0.57008 0.56811
augment 208.72107 208.85476 207.07283 -1.83251 2.04966 0.92373
Kinetic 1152.47868 1158.76617 1135.69311 -19.07546 22.63454 11.48605
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.3387897 -4.2879352 -4.4417646 -0.0863874 0.1426508 0.6713145
in kB -2.0597068 -2.0355652 -2.1085910 -0.0410098 0.0677191 0.3186859
external PRESSURE = -2.0679543 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
-----------------------------------------------------------------------------------------------
0.182E+02 0.148E+03 -.557E+02 -.163E+02 -.146E+03 0.524E+02 -.192E+01 -.134E+01 0.343E+01 0.631E-03 0.474E-03 -.106E-03
-.143E+02 -.354E+02 0.128E+03 0.151E+02 0.361E+02 -.129E+03 -.724E+00 -.665E+00 0.220E+00 0.165E-03 0.896E-04 -.236E-04
0.420E+02 -.253E+03 0.424E+02 -.419E+02 0.253E+03 -.416E+02 -.157E-01 -.612E+00 -.668E+00 0.631E-04 0.416E-04 -.197E-04
-.101E+03 -.211E+03 -.121E+03 0.102E+03 0.211E+03 0.121E+03 -.523E+00 -.421E-01 -.546E+00 0.549E-04 0.329E-04 -.333E-04
-.248E+03 -.230E+02 -.773E+02 0.248E+03 0.228E+02 0.782E+02 -.438E+00 0.147E+00 -.983E+00 0.704E-04 0.498E-04 -.738E-04
-.217E+03 0.716E+02 0.135E+03 0.218E+03 -.719E+02 -.134E+03 -.821E+00 0.237E+00 -.550E+00 0.519E-04 0.116E-03 0.565E-05
0.393E+02 -.179E+02 0.257E+03 -.390E+02 0.177E+02 -.258E+03 -.359E+00 0.134E+00 0.272E+00 0.184E-03 0.989E-04 0.901E-04
-.133E+02 -.822E+02 0.607E+02 0.146E+02 0.854E+02 -.649E+02 -.127E+01 -.317E+01 0.417E+01 0.274E-05 -.147E-04 0.203E-04
0.614E+02 -.730E+02 -.149E+02 -.664E+02 0.748E+02 0.167E+02 0.491E+01 -.186E+01 -.181E+01 0.932E-05 0.235E-04 0.982E-06
-.475E+02 -.862E+02 -.108E+02 0.503E+02 0.911E+02 0.105E+02 -.275E+01 -.480E+01 0.319E+00 -.257E-05 -.183E-04 -.469E-05
0.400E+01 -.395E+02 -.845E+02 -.607E+01 0.393E+02 0.896E+02 0.206E+01 0.198E+00 -.514E+01 0.730E-05 0.128E-04 -.242E-04
-.956E+02 -.207E+02 -.313E+01 0.101E+03 0.220E+02 0.267E+01 -.532E+01 -.137E+01 0.463E+00 -.315E-05 0.149E-05 -.146E-04
-.521E+02 0.337E+02 -.644E+02 0.518E+02 -.373E+02 0.687E+02 0.325E+00 0.364E+01 -.432E+01 0.143E-04 0.230E-04 -.272E-04
-.558E+02 0.770E+02 0.290E+02 0.570E+02 -.824E+02 -.294E+02 -.117E+01 0.538E+01 0.467E+00 0.172E-04 0.487E-04 0.479E-05
-.655E+02 -.216E+02 0.761E+02 0.678E+02 0.239E+02 -.804E+02 -.226E+01 -.230E+01 0.429E+01 -.538E-06 0.329E-05 0.431E-04
-.261E+02 -.419E+02 0.831E+02 0.288E+02 0.451E+02 -.864E+02 -.278E+01 -.320E+01 0.332E+01 0.749E-05 0.537E-05 0.351E-04
0.641E+02 -.306E+02 0.538E+02 -.693E+02 0.322E+02 -.542E+02 0.514E+01 -.164E+01 0.432E+00 0.343E-04 0.356E-04 -.652E-05
-.366E+01 0.588E+02 0.727E+02 0.400E+01 -.638E+02 -.747E+02 -.386E+00 0.510E+01 0.206E+01 0.273E-04 0.232E-04 0.692E-05
0.977E+02 0.475E+02 0.458E+02 -.105E+03 -.463E+02 -.489E+02 0.714E+01 -.114E+01 0.309E+01 -.922E-04 0.739E-05 -.331E-04
0.750E+02 0.455E+02 -.102E+03 -.780E+02 -.502E+02 0.107E+03 0.301E+01 0.487E+01 -.560E+01 -.806E-06 0.174E-04 0.103E-06
0.263E+02 0.755E+02 -.108E+03 -.300E+02 -.803E+02 0.113E+03 0.386E+01 0.475E+01 -.531E+01 0.330E-04 0.298E-04 -.171E-04
0.401E+01 -.433E+02 0.938E+02 -.659E+00 0.470E+02 -.998E+02 -.361E+01 -.387E+01 0.606E+01 -.101E-04 0.255E-04 -.299E-04
0.483E+02 -.437E+02 -.458E+02 -.467E+02 0.472E+02 0.522E+02 -.156E+01 -.363E+01 -.645E+01 -.197E-04 0.184E-04 0.293E-04
0.798E+02 0.472E+03 0.683E+02 -.551E+02 -.501E+03 -.600E+02 -.249E+02 0.282E+02 -.842E+01 -.739E-04 0.368E-04 -.219E-04
0.324E+03 -.210E+03 -.233E+03 -.326E+03 0.243E+03 0.217E+03 0.149E+01 -.338E+02 0.152E+02 -.164E-05 0.991E-04 0.129E-03
-.233E+03 0.131E+03 -.378E+03 0.266E+03 -.112E+03 0.373E+03 -.334E+02 -.189E+02 0.528E+01 0.127E-03 0.835E-04 -.131E-04
0.317E+03 0.650E+02 0.142E+03 -.344E+03 -.101E+03 -.143E+03 0.276E+02 0.361E+02 0.116E+01 -.158E-03 -.948E-04 0.112E-03
-----------------------------------------------------------------------------------------------
0.286E+02 -.634E+01 -.105E+02 -.568E-13 -.142E-13 0.227E-12 -.286E+02 0.631E+01 0.105E+02 0.114E-02 0.127E-02 0.280E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.62267 7.45454 8.04257 0.018304 0.008096 0.147731
8.69355 8.74381 6.59541 0.040327 0.054144 -0.076266
8.69527 10.19083 7.12259 0.052103 -0.030131 0.078191
9.81073 10.25738 8.19208 -0.057070 -0.004861 0.008507
10.72989 9.03143 7.92836 0.054197 0.003288 -0.026607
10.19107 8.38814 6.64027 -0.003345 0.003141 0.064230
8.10371 8.60753 5.19509 -0.056536 -0.085888 -0.022286
8.96369 10.82899 6.26102 0.000470 0.047254 -0.021298
7.71877 10.54546 7.48194 -0.020768 0.006359 0.021539
10.35544 11.20826 8.11863 0.017725 0.016841 0.020948
9.39085 10.21196 9.20831 -0.003975 -0.006103 -0.017513
11.78834 9.31117 7.82547 -0.024431 0.007447 0.003529
10.66219 8.32004 8.76318 0.011255 0.005718 0.013563
10.40912 7.31310 6.55261 0.000497 -0.008380 0.025213
10.64436 8.87347 5.75435 0.020904 -0.009438 -0.009810
8.68053 9.26900 4.52281 -0.030668 -0.025566 -0.019029
7.05265 8.93043 5.12835 0.000241 -0.010571 0.038558
8.18102 7.58378 4.79540 -0.048668 0.036366 0.057321
6.03422 5.83053 7.14001 0.128205 -0.012904 -0.015179
5.61316 7.71934 9.52840 0.001762 0.134077 -0.001903
8.27377 6.52740 10.26517 0.074306 -0.080655 0.034471
5.12026 7.96532 5.87363 -0.254938 -0.084729 0.107625
4.89591 7.97426 7.42103 0.031202 -0.070027 -0.063943
6.92653 5.66123 7.52425 -0.114332 -0.005404 -0.067518
5.96246 8.33364 8.85299 0.006518 0.036334 -0.065385
8.76245 7.09849 9.64512 0.003963 -0.026448 -0.048894
4.66686 7.47632 6.58889 0.152752 0.102040 -0.165796
-----------------------------------------------------------------------------------
total drift: -0.011267 -0.026797 -0.012200
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -144.6800069459 eV
energy without entropy= -144.6927937173 energy(sigma->0) = -144.68426920
d Force = 0.2675794E-01[ 0.187E-01, 0.348E-01] d Energy = 0.2705963E-01-0.302E-03
d Force =-0.2882438E+02[-0.289E+02,-0.288E+02] d Ewald =-0.2882258E+02-0.181E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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= 5.6026
eigenvalue spectrum of G is 22.7042 22.7042 8.9180 8.9180 5.6580 5.6580 2.6569 1.4597 0.1422 1.0186
1.0186 0.9623 0.9623 0.6286 0.6286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 1) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.2645517E-02 (-0.8383380E+00)
number of electron 78.0000013 magnetization
augmentation part 10.9117135 magnetization
free energy = -0.144682645226E+03 energy without entropy= -0.144695813607E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 2) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) :-0.1582843E-01 (-0.1925599E-01)
number of electron 78.0000013 magnetization
augmentation part 10.9121781 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0280
1.0280
free energy = -0.144698473659E+03 energy without entropy= -0.144711309762E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 3) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) : 0.7100306E-04 (-0.4943910E-03)
number of electron 78.0000013 magnetization
augmentation part 10.9107986 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5864
0.9912 2.1817
free energy = -0.144698402656E+03 energy without entropy= -0.144711465173E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 4) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.9023059E-03 (-0.3378075E-03)
number of electron 78.0000013 magnetization
augmentation part 10.9086962 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4501
2.2658 1.0423 1.0423
free energy = -0.144699304962E+03 energy without entropy= -0.144712535860E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 5) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.1990278E-04 (-0.7735695E-04)
number of electron 78.0000013 magnetization
augmentation part 10.9101351 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3559
2.3920 1.1312 1.1312 0.7692
free energy = -0.144699324864E+03 energy without entropy= -0.144712357217E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 6) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.2223748E-04 (-0.9160249E-05)
number of electron 78.0000013 magnetization
augmentation part 10.9102931 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3484
2.4032 1.0858 1.0858 1.0837 1.0837
free energy = -0.144699347102E+03 energy without entropy= -0.144712339685E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 7) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.2439274E-04 (-0.1858236E-05)
number of electron 78.0000013 magnetization
augmentation part 10.9101744 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3837
2.5534 1.7930 1.0547 1.0547 0.7917 1.0548
free energy = -0.144699371495E+03 energy without entropy= -0.144712405660E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 8) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.3676701E-04 (-0.8612637E-06)
number of electron 78.0000013 magnetization
augmentation part 10.9101410 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3931
2.6334 2.0526 0.9546 1.0566 1.0566 0.9989 0.9989
free energy = -0.144699408262E+03 energy without entropy= -0.144712439359E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 9) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.3590793E-04 (-0.6057244E-06)
number of electron 78.0000013 magnetization
augmentation part 10.9101449 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4363
2.6802 2.2631 1.3517 1.3517 1.0141 1.0141 0.9079 0.9079
free energy = -0.144699444170E+03 energy without entropy= -0.144712447752E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 10) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.6307213E-04 (-0.6044264E-06)
number of electron 78.0000013 magnetization
augmentation part 10.9101636 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5520
3.5178 2.5370 1.6454 1.3921 1.0284 1.0284 0.8635 0.9776 0.9776
free energy = -0.144699507242E+03 energy without entropy= -0.144712497998E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 11) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.2870687E-04 (-0.2687750E-06)
number of electron 78.0000013 magnetization
augmentation part 10.9101534 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5800
4.1168 2.5216 1.7480 1.0778 1.0778 1.2006 1.2006 1.0993 0.8787 0.8787
free energy = -0.144699535949E+03 energy without entropy= -0.144712531910E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 12) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.2261146E-04 (-0.1372438E-06)
number of electron 78.0000013 magnetization
augmentation part 10.9101345 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7497
5.5329 2.5763 2.2221 1.4610 1.4610 1.0666 1.0666 1.0318 1.0318 0.8985
0.8985
free energy = -0.144699558560E+03 energy without entropy= -0.144712560563E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 13) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.1632598E-04 (-0.7344415E-07)
number of electron 78.0000013 magnetization
augmentation part 10.9101365 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7849
6.3100 2.6713 2.2931 1.4799 1.4799 1.0773 1.0773 1.1153 1.1153 0.9462
0.9462 0.9070
free energy = -0.144699574886E+03 energy without entropy= -0.144712575160E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 14) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.8020509E-05 (-0.2843952E-07)
number of electron 78.0000013 magnetization
augmentation part 10.9101365 magnetization
free energy = -0.144699582907E+03 energy without entropy= -0.144712583388E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-111.2374 2 -59.3329 3 -58.5591 4 -58.2356 5 -58.1344
6 -58.5551 7 -58.6996 8 -41.6567 9 -41.6928 10 -41.3888
11 -41.2925 12 -41.3378 13 -41.1092 14 -41.7131 15 -41.6478
16 -41.8938 17 -42.0591 18 -41.9100 19 -43.4192 20 -44.2271
21 -43.9705 22 -44.3049 23 -43.4536 24 -79.5116 25 -79.9199
26 -79.6802 27 -80.1382
E-fermi : -6.0421 XC(G=0): -0.9648 alpha+bet : -0.5049
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.1658 2.00000
2 -26.1514 2.00000
3 -25.7327 2.00000
4 -25.6564 2.00000
5 -25.6362 2.00000
6 -24.7786 2.00000
7 -23.8372 2.00000
8 -23.1035 2.00000
9 -22.8383 2.00000
10 -20.9551 2.00000
11 -18.5246 2.00000
12 -17.5261 2.00000
13 -16.1665 2.00000
14 -13.7780 2.00000
15 -13.6229 2.00000
16 -12.6452 2.00000
17 -12.4857 2.00000
18 -11.5163 2.00000
19 -11.4028 2.00000
20 -11.1013 2.00000
21 -10.6884 2.00000
22 -10.3469 2.00000
23 -10.3367 2.00000
24 -9.8988 2.00000
25 -9.3736 2.00000
26 -8.9333 2.00000
27 -8.8355 2.00000
28 -8.2837 2.00000
29 -8.2280 2.00000
30 -7.9977 2.00000
31 -7.8645 2.00000
32 -7.7978 2.00000
33 -7.4761 2.00000
34 -7.1899 2.00000
35 -7.0728 2.00000
36 -6.7646 2.00000
37 -6.6458 2.00017
38 -6.5200 2.00375
39 -6.2088 1.99608
40 -1.9340 -0.00000
41 -0.5851 0.00000
42 -0.3613 0.00000
43 -0.2441 0.00000
44 0.0759 0.00000
45 0.4061 0.00000
46 0.4683 0.00000
47 0.4965 0.00000
48 0.5939 0.00000
49 0.7281 0.00000
50 0.7702 0.00000
51 0.8632 0.00000
52 0.9298 0.00000
53 1.1412 0.00000
54 1.1838 0.00000
55 1.2269 0.00000
56 1.2509 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-25.262 -0.012 -0.040 -0.014 -0.010 7.689 0.006 0.019
-0.012 -25.237 -0.010 0.034 0.012 0.006 7.677 0.004
-0.040 -0.010 -25.248 0.001 0.012 0.019 0.004 7.682
-0.014 0.034 0.001 -25.254 -0.010 0.006 -0.016 -0.000
-0.010 0.012 0.012 -0.010 -25.266 0.004 -0.005 -0.006
7.689 0.006 0.019 0.006 0.004 2.363 -0.003 -0.008
0.006 7.677 0.004 -0.016 -0.005 -0.003 2.369 -0.002
0.019 0.004 7.682 -0.000 -0.006 -0.008 -0.002 2.367
0.006 -0.016 -0.000 7.685 0.004 -0.004 0.008 -0.001
0.004 -0.005 -0.006 0.004 7.691 -0.001 0.003 0.002
0.003 -0.003 0.001 -0.001 -0.001 -0.003 -0.001 -0.001
-0.008 0.005 -0.002 0.003 0.002 0.006 0.001 0.002
-0.003 0.003 0.000 -0.000 0.001 0.002 0.000 -0.001
-0.000 -0.000 0.003 -0.002 0.000 0.002 -0.001 -0.001
-0.000 -0.000 0.002 0.003 -0.002 -0.001 0.002 -0.002
-0.004 0.003 0.001 -0.001 0.002 0.003 0.001 -0.002
-0.001 -0.000 0.005 -0.003 0.001 0.004 -0.002 -0.002
-0.000 -0.001 0.003 0.005 -0.004 -0.002 0.004 -0.004
total augmentation occupancy for first ion, spin component: 1
2.003 -0.000 -0.001 -0.000 -0.001 0.015 -0.001 -0.003 -0.001 -0.007 0.006 0.005 -0.038 -0.104 0.048 0.025
-0.000 2.003 -0.001 0.000 0.000 -0.001 0.014 -0.005 0.001 -0.001 -0.005 -0.002 -0.107 0.029 -0.105 0.062
-0.001 -0.001 2.003 0.000 0.000 -0.003 -0.005 0.012 0.004 0.003 0.002 0.001 0.027 0.007 0.074 -0.017
-0.000 0.000 0.000 2.003 -0.000 -0.001 0.001 0.004 0.019 -0.001 -0.002 -0.000 -0.106 0.112 0.038 0.064
-0.001 0.000 0.000 -0.000 2.002 -0.007 -0.001 0.003 -0.001 0.012 -0.001 -0.001 0.063 0.072 0.022 -0.041
0.015 -0.001 -0.003 -0.001 -0.007 0.102 -0.006 -0.006 0.007 -0.046 0.051 -0.003 -0.206 -0.294 0.095 0.075
-0.001 0.014 -0.005 0.001 -0.001 -0.006 0.094 -0.017 0.004 -0.019 -0.040 0.005 -0.181 0.015 -0.298 0.053
-0.003 -0.005 0.012 0.004 0.003 -0.006 -0.017 0.070 0.030 0.014 0.009 -0.003 0.114 0.159 0.270 -0.035
-0.001 0.001 0.004 0.019 -0.001 0.007 0.004 0.030 0.116 0.002 -0.018 0.005 -0.315 0.249 0.262 0.091
-0.007 -0.001 0.003 -0.001 0.012 -0.046 -0.019 0.014 0.002 0.082 -0.009 -0.000 0.259 0.219 -0.005 -0.089
0.006 -0.005 0.002 -0.002 -0.001 0.051 -0.040 0.009 -0.018 -0.009 1.715 0.087 -0.001 -0.053 0.044 0.034
0.005 -0.002 0.001 -0.000 -0.001 -0.003 0.005 -0.003 0.005 -0.000 0.087 0.013 -0.037 0.051 -0.024 0.013
-0.038 -0.107 0.027 -0.106 0.063 -0.206 -0.181 0.114 -0.315 0.259 -0.001 -0.037 3.789 -0.085 0.304 -1.226
-0.104 0.029 0.007 0.112 0.072 -0.294 0.015 0.159 0.249 0.219 -0.053 0.051 -0.085 3.681 0.048 -0.015
0.048 -0.105 0.074 0.038 0.022 0.095 -0.298 0.270 0.262 -0.005 0.044 -0.024 0.304 0.048 3.609 -0.071
0.025 0.062 -0.017 0.064 -0.041 0.075 0.053 -0.035 0.091 -0.089 0.034 0.013 -1.226 -0.015 -0.071 0.425
0.064 -0.017 -0.005 -0.068 -0.044 0.091 -0.001 -0.051 -0.078 -0.072 -0.028 -0.017 -0.015 -1.143 -0.064 0.016
-0.029 0.064 -0.046 -0.027 -0.013 -0.033 0.090 -0.087 -0.091 -0.004 0.006 0.008 -0.071 -0.063 -1.174 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 7.73819 7.73819 7.73819
Ewald 2825.14122 1292.08515 1461.79757 835.78503 -242.46064 322.68393
Hartree 4095.62244 2732.73064 2775.44537 710.70046 -188.88240 264.43202
E(xc) -330.41538 -330.68334 -330.16364 0.30811 -0.23698 0.14548
Local -7862.60928 -4970.96490 -5160.53344 -1528.65837 407.48972 -598.56956
n-local -102.49073 -102.22406 -100.66481 2.10266 -0.39995 0.59611
augment 208.82280 208.80021 207.04001 -1.81590 2.04851 0.87229
Kinetic 1153.88667 1158.38172 1134.95106 -18.44014 22.59842 10.44988
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.3040791 -4.1364009 -4.3896982 -0.0181543 0.1566811 0.6101369
in kB -2.0432290 -1.9636290 -2.0838741 -0.0086182 0.0743795 0.2896437
external PRESSURE = -2.0302440 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
-----------------------------------------------------------------------------------------------
0.210E+02 0.153E+03 -.603E+02 -.188E+02 -.152E+03 0.570E+02 -.208E+01 -.147E+01 0.357E+01 0.436E-03 0.255E-03 -.141E-03
-.164E+02 -.369E+02 0.130E+03 0.172E+02 0.376E+02 -.130E+03 -.746E+00 -.695E+00 0.227E+00 0.103E-03 0.143E-03 -.350E-04
0.416E+02 -.253E+03 0.429E+02 -.415E+02 0.254E+03 -.422E+02 -.510E-01 -.587E+00 -.719E+00 0.141E-04 0.603E-04 0.258E-04
-.102E+03 -.211E+03 -.121E+03 0.102E+03 0.211E+03 0.121E+03 -.495E+00 -.334E-01 -.539E+00 -.355E-04 0.629E-04 -.174E-04
-.248E+03 -.237E+02 -.771E+02 0.249E+03 0.236E+02 0.781E+02 -.453E+00 0.146E+00 -.968E+00 0.125E-03 0.135E-04 -.977E-05
-.217E+03 0.714E+02 0.135E+03 0.218E+03 -.716E+02 -.134E+03 -.817E+00 0.241E+00 -.607E+00 0.947E-04 0.116E-04 -.102E-04
0.390E+02 -.184E+02 0.258E+03 -.386E+02 0.183E+02 -.258E+03 -.362E+00 0.189E+00 0.294E+00 0.873E-04 0.532E-04 0.890E-04
-.131E+02 -.822E+02 0.606E+02 0.144E+02 0.854E+02 -.647E+02 -.124E+01 -.317E+01 0.413E+01 -.927E-05 -.400E-04 0.518E-04
0.614E+02 -.730E+02 -.149E+02 -.663E+02 0.748E+02 0.168E+02 0.491E+01 -.183E+01 -.181E+01 0.370E-04 0.202E-05 -.458E-05
-.474E+02 -.863E+02 -.109E+02 0.502E+02 0.911E+02 0.106E+02 -.274E+01 -.479E+01 0.307E+00 -.189E-05 -.167E-04 0.280E-05
0.400E+01 -.394E+02 -.846E+02 -.606E+01 0.392E+02 0.897E+02 0.207E+01 0.208E+00 -.513E+01 0.161E-05 0.804E-05 -.163E-04
-.956E+02 -.209E+02 -.314E+01 0.101E+03 0.223E+02 0.267E+01 -.532E+01 -.139E+01 0.457E+00 0.306E-04 -.223E-05 -.841E-05
-.523E+02 0.335E+02 -.645E+02 0.520E+02 -.371E+02 0.688E+02 0.328E+00 0.363E+01 -.432E+01 0.188E-04 0.145E-06 -.399E-05
-.559E+02 0.771E+02 0.287E+02 0.571E+02 -.825E+02 -.292E+02 -.117E+01 0.538E+01 0.442E+00 0.253E-04 0.213E-04 0.895E-05
-.655E+02 -.212E+02 0.762E+02 0.678E+02 0.235E+02 -.804E+02 -.226E+01 -.225E+01 0.427E+01 0.133E-04 -.183E-05 0.321E-04
-.257E+02 -.417E+02 0.834E+02 0.284E+02 0.448E+02 -.868E+02 -.275E+01 -.318E+01 0.335E+01 -.690E-05 -.786E-05 0.451E-04
0.643E+02 -.310E+02 0.535E+02 -.694E+02 0.326E+02 -.539E+02 0.514E+01 -.165E+01 0.370E+00 0.387E-04 0.251E-04 -.270E-05
-.336E+01 0.590E+02 0.728E+02 0.367E+01 -.641E+02 -.748E+02 -.351E+00 0.515E+01 0.204E+01 0.180E-04 0.302E-04 0.155E-04
0.972E+02 0.468E+02 0.467E+02 -.104E+03 -.456E+02 -.499E+02 0.711E+01 -.123E+01 0.315E+01 -.179E-04 -.169E-04 0.301E-05
0.755E+02 0.434E+02 -.103E+03 -.785E+02 -.480E+02 0.108E+03 0.309E+01 0.473E+01 -.569E+01 0.156E-04 0.426E-04 -.279E-04
0.242E+02 0.769E+02 -.107E+03 -.277E+02 -.818E+02 0.113E+03 0.365E+01 0.485E+01 -.526E+01 0.173E-04 0.116E-04 0.387E-05
0.648E+01 -.433E+02 0.956E+02 -.325E+01 0.473E+02 -.102E+03 -.338E+01 -.394E+01 0.633E+01 -.209E-04 0.296E-04 -.399E-04
0.477E+02 -.446E+02 -.453E+02 -.460E+02 0.483E+02 0.517E+02 -.163E+01 -.373E+01 -.644E+01 -.118E-04 0.267E-04 0.365E-04
0.799E+02 0.474E+03 0.691E+02 -.554E+02 -.502E+03 -.607E+02 -.246E+02 0.286E+02 -.846E+01 -.291E-04 0.101E-03 -.669E-04
0.324E+03 -.211E+03 -.232E+03 -.325E+03 0.245E+03 0.216E+03 0.100E+01 -.335E+02 0.157E+02 0.924E-04 0.391E-03 -.564E-04
-.231E+03 0.130E+03 -.378E+03 0.264E+03 -.110E+03 0.373E+03 -.326E+02 -.198E+02 0.537E+01 0.244E-03 0.182E-03 -.104E-03
0.317E+03 0.666E+02 0.140E+03 -.344E+03 -.103E+03 -.140E+03 0.267E+02 0.366E+02 -.122E-01 -.157E-03 -.640E-04 -.146E-04
-----------------------------------------------------------------------------------------------
0.290E+02 -.656E+01 -.100E+02 0.568E-13 0.142E-12 -.114E-12 -.290E+02 0.653E+01 0.100E+02 0.112E-02 0.132E-02 -.244E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.62166 7.45304 8.03634 0.091426 0.037788 0.281824
8.69478 8.74269 6.59872 0.052584 0.036136 -0.065759
8.69602 10.18885 7.12768 -0.021781 0.030682 -0.028402
9.80899 10.25710 8.19499 0.013145 -0.000589 0.044755
10.73164 9.03237 7.93085 0.019256 0.002106 0.035824
10.19256 8.38533 6.64641 0.000778 0.030021 -0.045503
8.09476 8.60006 5.20309 -0.008635 0.033314 -0.005911
8.96090 10.83160 6.26512 -0.013279 -0.001458 0.028982
7.71714 10.53948 7.48794 0.011415 0.003387 0.011436
10.35379 11.20898 8.12366 0.001205 -0.000535 0.018379
9.38899 10.20984 9.21116 0.000421 -0.008997 -0.018766
11.78890 9.31425 7.82876 -0.006695 0.012309 -0.008458
10.66444 8.32180 8.76717 0.016781 0.020422 -0.000055
10.40848 7.30967 6.56378 0.004016 -0.014860 0.024122
10.64895 8.86560 5.75680 -0.008285 -0.030875 0.031002
8.66564 9.25841 4.52133 -0.039244 -0.044757 -0.007906
7.04411 8.92524 5.14827 -0.008981 -0.006075 0.025399
8.16439 7.57572 4.81016 -0.035596 -0.027480 0.025912
6.04222 5.84507 7.11804 0.094202 -0.041034 -0.020939
5.61314 7.75376 9.53168 0.018120 0.120134 -0.005183
8.30174 6.51634 10.25967 0.107523 -0.014341 -0.046768
5.09128 7.95590 5.85251 -0.153770 0.026451 -0.011620
4.90941 7.97613 7.40689 0.038137 -0.018284 -0.015719
6.92942 5.66437 7.50861 -0.124838 -0.027787 -0.072055
5.97169 8.34999 8.84542 -0.026877 0.035011 -0.091597
8.77033 7.10593 9.63825 -0.069570 -0.096768 -0.011252
4.67410 7.46833 6.58465 0.048541 -0.053922 -0.071742
-----------------------------------------------------------------------------------
total drift: -0.019997 -0.028159 0.000538
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -144.6995829066 eV
energy without entropy= -144.7125833876 energy(sigma->0) = -144.70391640
d Force = 0.1961672E-01[ 0.160E-01, 0.232E-01] d Energy = 0.1957596E-01 0.408E-04
d Force =-0.1018483E+02[-0.100E+02,-0.104E+02] d Ewald =-0.1018511E+02 0.276E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.118E-01 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 5.7007
eigenvalue spectrum of G is 20.5039 20.5039 17.8687 8.4488 8.4488 1.9703 1.9703 0.9594 1.0320 1.0320
0.1187 0.8903 0.5866 0.5866 0.5906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 1) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) : 0.1172253E-01 (-0.5408514E+00)
number of electron 78.0000008 magnetization
augmentation part 10.9070288 magnetization
free energy = -0.144687852353E+03 energy without entropy= -0.144700314371E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 2) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.1201635E-01 (-0.1363062E-01)
number of electron 78.0000008 magnetization
augmentation part 10.9123810 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9526
0.9526
free energy = -0.144699868704E+03 energy without entropy= -0.144712316119E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 3) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.1821895E-03 (-0.5898231E-03)
number of electron 78.0000008 magnetization
augmentation part 10.9127648 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2789
1.2789 1.2789
free energy = -0.144700050893E+03 energy without entropy= -0.144712477183E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 4) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.2290706E-03 (-0.1049250E-03)
number of electron 78.0000008 magnetization
augmentation part 10.9129967 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3690
2.0273 0.9537 1.1260
free energy = -0.144700279964E+03 energy without entropy= -0.144712659009E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 5) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.1272184E-03 (-0.2849392E-04)
number of electron 78.0000008 magnetization
augmentation part 10.9125250 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4285
2.3840 1.2270 1.2270 0.8758
free energy = -0.144700407182E+03 energy without entropy= -0.144712763155E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 6) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1722781E-04 (-0.1206792E-04)
number of electron 78.0000008 magnetization
augmentation part 10.9125042 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3186
2.4005 1.2397 1.2397 0.8567 0.8567
free energy = -0.144700424410E+03 energy without entropy= -0.144712769622E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 7) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.1758071E-06 (-0.1601589E-05)
number of electron 78.0000008 magnetization
augmentation part 10.9125042 magnetization
free energy = -0.144700424586E+03 energy without entropy= -0.144712767770E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-111.2349 2 -59.3390 3 -58.5500 4 -58.2304 5 -58.1282
6 -58.5436 7 -58.6909 8 -41.6611 9 -41.6963 10 -41.3870
11 -41.2915 12 -41.3393 13 -41.1032 14 -41.7020 15 -41.6588
16 -41.8939 17 -42.0481 18 -41.9041 19 -43.4158 20 -44.2331
21 -43.9779 22 -44.3595 23 -43.4510 24 -79.4913 25 -79.9316
26 -79.6844 27 -80.1430
E-fermi : -6.0164 XC(G=0): -0.9842 alpha+bet : -0.5049
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.1590 2.00000
2 -26.1395 2.00000
3 -25.7238 2.00000
4 -25.6525 2.00000
5 -25.6282 2.00000
6 -24.7994 2.00000
7 -23.8306 2.00000
8 -23.1091 2.00000
9 -22.8342 2.00000
10 -20.9369 2.00000
11 -18.5132 2.00000
12 -17.5197 2.00000
13 -16.1621 2.00000
14 -13.7750 2.00000
15 -13.5844 2.00000
16 -12.6788 2.00000
17 -12.4893 2.00000
18 -11.5218 2.00000
19 -11.3920 2.00000
20 -11.1070 2.00000
21 -10.6878 2.00000
22 -10.3392 2.00000
23 -10.3352 2.00000
24 -9.8959 2.00000
25 -9.3611 2.00000
26 -8.9300 2.00000
27 -8.8274 2.00000
28 -8.2718 2.00000
29 -8.2200 2.00000
30 -7.9938 2.00000
31 -7.8586 2.00000
32 -7.7923 2.00000
33 -7.4751 2.00000
34 -7.1928 2.00000
35 -7.0565 2.00000
36 -6.7537 2.00000
37 -6.6424 2.00009
38 -6.5266 2.00184
39 -6.1839 1.99807
40 -1.9824 -0.00000
41 -0.5863 0.00000
42 -0.3756 0.00000
43 -0.2404 0.00000
44 0.0521 0.00000
45 0.3926 0.00000
46 0.4668 0.00000
47 0.4922 0.00000
48 0.5741 0.00000
49 0.7196 0.00000
50 0.7622 0.00000
51 0.8575 0.00000
52 0.9060 0.00000
53 1.1224 0.00000
54 1.1635 0.00000
55 1.2094 0.00000
56 1.2282 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-25.260 -0.012 -0.039 -0.012 -0.010 7.688 0.005 0.018
-0.012 -25.237 -0.009 0.033 0.010 0.005 7.676 0.004
-0.039 -0.009 -25.246 0.001 0.011 0.018 0.004 7.681
-0.012 0.033 0.001 -25.251 -0.009 0.005 -0.016 -0.000
-0.010 0.010 0.011 -0.009 -25.265 0.004 -0.004 -0.005
7.688 0.005 0.018 0.005 0.004 2.363 -0.002 -0.008
0.005 7.676 0.004 -0.016 -0.004 -0.002 2.368 -0.002
0.018 0.004 7.681 -0.000 -0.005 -0.008 -0.002 2.367
0.005 -0.016 -0.000 7.683 0.004 -0.003 0.007 -0.001
0.004 -0.004 -0.005 0.004 7.690 -0.001 0.003 0.002
0.003 -0.002 0.001 -0.001 -0.000 -0.003 -0.001 -0.001
-0.008 0.005 -0.002 0.003 0.002 0.007 0.001 0.002
-0.003 0.003 0.000 -0.000 0.001 0.001 0.001 -0.001
-0.000 -0.000 0.004 -0.002 0.000 0.003 -0.001 -0.001
-0.000 -0.000 0.002 0.003 -0.003 -0.001 0.003 -0.002
-0.005 0.004 0.001 -0.001 0.001 0.002 0.002 -0.001
-0.001 -0.000 0.006 -0.003 0.001 0.005 -0.002 -0.002
0.000 -0.001 0.004 0.006 -0.004 -0.002 0.005 -0.004
total augmentation occupancy for first ion, spin component: 1
2.003 0.000 -0.001 -0.000 -0.001 0.014 -0.000 -0.003 -0.000 -0.006 0.006 0.005 -0.037 -0.103 0.046 0.024
0.000 2.002 -0.001 0.000 0.000 -0.000 0.013 -0.005 0.000 -0.001 -0.005 -0.002 -0.106 0.025 -0.104 0.062
-0.001 -0.001 2.002 0.000 0.000 -0.003 -0.005 0.011 0.004 0.003 0.002 0.001 0.026 0.005 0.072 -0.017
-0.000 0.000 0.000 2.003 -0.000 -0.000 0.000 0.004 0.018 -0.001 -0.002 -0.000 -0.105 0.111 0.037 0.064
-0.001 0.000 0.000 -0.000 2.002 -0.006 -0.001 0.003 -0.001 0.011 -0.000 -0.001 0.064 0.072 0.025 -0.042
0.014 -0.000 -0.003 -0.000 -0.006 0.101 -0.005 -0.005 0.007 -0.045 0.047 -0.003 -0.207 -0.289 0.091 0.075
-0.000 0.013 -0.005 0.000 -0.001 -0.005 0.093 -0.017 0.003 -0.020 -0.036 0.006 -0.175 0.006 -0.294 0.051
-0.003 -0.005 0.011 0.004 0.003 -0.005 -0.017 0.069 0.030 0.014 0.009 -0.003 0.110 0.160 0.267 -0.034
-0.000 0.000 0.004 0.018 -0.001 0.007 0.003 0.030 0.116 0.002 -0.015 0.006 -0.311 0.244 0.266 0.090
-0.006 -0.001 0.003 -0.001 0.011 -0.045 -0.020 0.014 0.002 0.081 -0.008 0.000 0.259 0.218 -0.002 -0.089
0.006 -0.005 0.002 -0.002 -0.000 0.047 -0.036 0.009 -0.015 -0.008 1.712 0.086 -0.013 -0.042 0.040 0.039
0.005 -0.002 0.001 -0.000 -0.001 -0.003 0.006 -0.003 0.006 0.000 0.086 0.013 -0.039 0.053 -0.024 0.014
-0.037 -0.106 0.026 -0.105 0.064 -0.207 -0.175 0.110 -0.311 0.259 -0.013 -0.039 3.729 -0.039 0.270 -1.204
-0.103 0.025 0.005 0.111 0.072 -0.289 0.006 0.160 0.244 0.218 -0.042 0.053 -0.039 3.632 0.079 -0.032
0.046 -0.104 0.072 0.037 0.025 0.091 -0.294 0.267 0.266 -0.002 0.040 -0.024 0.270 0.079 3.577 -0.058
0.024 0.062 -0.017 0.064 -0.042 0.075 0.051 -0.034 0.090 -0.089 0.039 0.014 -1.204 -0.032 -0.058 0.417
0.063 -0.015 -0.004 -0.068 -0.044 0.089 0.002 -0.051 -0.077 -0.072 -0.032 -0.018 -0.032 -1.126 -0.075 0.022
-0.028 0.063 -0.045 -0.026 -0.015 -0.032 0.088 -0.086 -0.093 -0.004 0.007 0.008 -0.058 -0.075 -1.163 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.73819 7.73819 7.73819
Ewald 2817.56843 1280.13730 1462.00799 827.82451 -232.84517 324.13812
Hartree 4089.21832 2722.18389 2773.73092 706.37870 -182.49595 263.01492
E(xc) -330.40266 -330.66701 -330.13207 0.29847 -0.22825 0.15480
Local -7848.96581 -4948.21857 -5158.35329 -1516.52735 391.39149 -598.30956
n-local -102.65919 -102.51739 -100.92739 1.93187 -0.14690 0.74616
augment 208.86061 208.81967 207.04372 -1.75555 1.99006 0.80725
Kinetic 1154.22995 1158.28677 1134.36583 -18.29022 22.47081 10.13147
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.4121517 -4.2371628 -4.5260987 -0.1395695 0.1360783 0.6831621
in kB -2.0945332 -2.0114625 -2.1486260 -0.0662563 0.0645990 0.3243102
external PRESSURE = -2.0848739 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
-----------------------------------------------------------------------------------------------
0.206E+02 0.149E+03 -.607E+02 -.183E+02 -.148E+03 0.572E+02 -.213E+01 -.138E+01 0.363E+01 -.270E-02 -.115E-01 0.153E-01
-.160E+02 -.345E+02 0.128E+03 0.168E+02 0.351E+02 -.128E+03 -.810E+00 -.711E+00 0.275E+00 0.123E-02 0.292E-02 -.196E-02
0.414E+02 -.252E+03 0.427E+02 -.413E+02 0.253E+03 -.420E+02 -.480E-01 -.581E+00 -.706E+00 0.595E-03 0.293E-02 -.882E-03
-.101E+03 -.210E+03 -.121E+03 0.102E+03 0.210E+03 0.121E+03 -.495E+00 -.282E-01 -.544E+00 0.189E-02 0.161E-02 0.146E-02
-.247E+03 -.231E+02 -.771E+02 0.247E+03 0.229E+02 0.781E+02 -.461E+00 0.145E+00 -.968E+00 0.343E-02 0.763E-03 0.191E-02
-.216E+03 0.718E+02 0.134E+03 0.217E+03 -.721E+02 -.133E+03 -.813E+00 0.257E+00 -.600E+00 0.383E-02 0.181E-02 -.114E-02
0.385E+02 -.181E+02 0.257E+03 -.382E+02 0.179E+02 -.257E+03 -.381E+00 0.202E+00 0.307E+00 -.178E-03 0.175E-02 -.344E-02
-.129E+02 -.823E+02 0.603E+02 0.141E+02 0.855E+02 -.644E+02 -.123E+01 -.321E+01 0.412E+01 0.107E-03 0.558E-03 -.274E-03
0.615E+02 -.725E+02 -.150E+02 -.664E+02 0.743E+02 0.168E+02 0.493E+01 -.179E+01 -.182E+01 -.421E-03 0.770E-03 0.776E-04
-.474E+02 -.862E+02 -.110E+02 0.501E+02 0.910E+02 0.107E+02 -.274E+01 -.479E+01 0.299E+00 0.398E-03 0.457E-03 0.183E-03
0.407E+01 -.392E+02 -.845E+02 -.614E+01 0.390E+02 0.896E+02 0.207E+01 0.219E+00 -.514E+01 0.178E-03 0.108E-03 0.930E-03
-.955E+02 -.209E+02 -.330E+01 0.101E+03 0.223E+02 0.284E+01 -.534E+01 -.139E+01 0.447E+00 0.671E-03 0.272E-04 0.273E-03
-.519E+02 0.337E+02 -.643E+02 0.516E+02 -.373E+02 0.686E+02 0.336E+00 0.364E+01 -.431E+01 0.498E-03 -.536E-03 0.130E-02
-.555E+02 0.771E+02 0.285E+02 0.567E+02 -.825E+02 -.289E+02 -.115E+01 0.539E+01 0.432E+00 0.973E-03 -.271E-03 0.577E-04
-.656E+02 -.211E+02 0.760E+02 0.678E+02 0.234E+02 -.802E+02 -.228E+01 -.226E+01 0.428E+01 0.616E-03 0.287E-03 -.258E-03
-.255E+02 -.415E+02 0.834E+02 0.281E+02 0.446E+02 -.868E+02 -.272E+01 -.317E+01 0.339E+01 0.536E-04 0.366E-03 -.664E-03
0.642E+02 -.309E+02 0.530E+02 -.694E+02 0.326E+02 -.534E+02 0.514E+01 -.164E+01 0.324E+00 -.883E-03 0.323E-03 -.708E-03
-.327E+01 0.590E+02 0.724E+02 0.358E+01 -.642E+02 -.744E+02 -.335E+00 0.516E+01 0.203E+01 -.298E-03 -.106E-03 -.977E-03
0.967E+02 0.473E+02 0.477E+02 -.104E+03 -.462E+02 -.510E+02 0.713E+01 -.118E+01 0.323E+01 -.670E-04 -.693E-03 0.182E-03
0.755E+02 0.429E+02 -.103E+03 -.786E+02 -.475E+02 0.108E+03 0.312E+01 0.469E+01 -.571E+01 -.119E-02 -.950E-03 0.167E-02
0.227E+02 0.774E+02 -.107E+03 -.262E+02 -.823E+02 0.113E+03 0.353E+01 0.491E+01 -.532E+01 0.133E-02 0.575E-03 0.326E-04
0.669E+01 -.434E+02 0.963E+02 -.338E+01 0.475E+02 -.103E+03 -.339E+01 -.398E+01 0.646E+01 -.130E-02 -.297E-03 -.243E-03
0.479E+02 -.449E+02 -.448E+02 -.463E+02 0.486E+02 0.512E+02 -.160E+01 -.374E+01 -.641E+01 -.142E-02 -.445E-03 -.721E-03
0.782E+02 0.472E+03 0.701E+02 -.536E+02 -.500E+03 -.615E+02 -.247E+02 0.282E+02 -.863E+01 -.128E-01 -.827E-02 -.410E-02
0.322E+03 -.212E+03 -.232E+03 -.323E+03 0.245E+03 0.216E+03 0.812E+00 -.334E+02 0.157E+02 -.187E-01 0.704E-04 0.148E-01
-.231E+03 0.129E+03 -.376E+03 0.263E+03 -.109E+03 0.371E+03 -.322E+02 -.201E+02 0.572E+01 0.915E-03 -.522E-02 0.128E-01
0.318E+03 0.666E+02 0.140E+03 -.344E+03 -.103E+03 -.140E+03 0.265E+02 0.368E+02 -.407E+00 -.297E-02 -.378E-02 0.334E-03
-----------------------------------------------------------------------------------------------
0.293E+02 -.621E+01 -.102E+02 0.284E-12 0.270E-12 -.199E-12 -.292E+02 0.621E+01 0.101E+02 -.263E-01 -.167E-01 0.360E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.60707 7.45102 8.04480 0.202520 0.101501 0.114565
8.70252 8.74762 6.59081 -0.037524 -0.057596 0.051682
8.69831 10.19123 7.12459 0.001988 -0.010140 0.003817
9.81076 10.25786 8.19414 0.000329 -0.011436 0.021993
10.73518 9.03412 7.92999 -0.026996 -0.012357 0.013510
10.19876 8.38761 6.64273 -0.034266 0.013843 0.025455
8.09799 8.60222 5.19807 -0.043169 0.029248 0.026993
8.95979 10.84031 6.26699 -0.003418 0.010453 0.003261
7.71728 10.53281 7.48568 -0.000643 0.024049 0.020906
10.35490 11.20973 8.12457 0.007679 0.011604 0.019982
9.38992 10.20855 9.20949 -0.006698 -0.006872 -0.010749
11.79154 9.31688 7.83036 0.018332 0.020050 -0.010553
10.66665 8.32221 8.76505 0.013553 0.018770 -0.000469
10.41320 7.31165 6.56157 -0.000658 -0.015069 0.022599
10.65866 8.86618 5.75581 0.004293 -0.008693 -0.005875
8.66311 9.25851 4.50987 -0.029112 -0.037276 -0.000475
7.04628 8.92669 5.15152 0.004063 -0.008595 0.010401
8.16467 7.57677 4.80857 -0.034011 -0.035894 0.019588
6.03680 5.83395 7.10530 0.050794 0.002348 -0.026615
5.59655 7.76141 9.54406 0.026230 0.112846 -0.009201
8.31020 6.50950 10.26839 0.078905 -0.023272 -0.048569
5.09122 7.94847 5.85539 -0.072460 0.129493 -0.155770
4.91458 7.97610 7.41020 0.018638 -0.029744 -0.034457
6.92048 5.66172 7.50382 -0.046332 -0.030642 -0.024109
5.95904 8.35284 8.85574 -0.015111 0.032070 -0.104840
8.76272 7.10521 9.64167 -0.043832 -0.083565 -0.010130
4.68127 7.46465 6.58875 -0.033095 -0.135124 0.087060
-----------------------------------------------------------------------------------
total drift: 0.003798 -0.021011 -0.009374
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -144.7004245857 eV
energy without entropy= -144.7127677701 energy(sigma->0) = -144.70453898
d Force = 0.1039632E-02[-0.367E-02, 0.575E-02] d Energy = 0.8416791E-03 0.198E-03
d Force = 0.1931049E+02[ 0.193E+02, 0.194E+02] d Ewald = 0.1931020E+02 0.282E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.104E-01 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 5.8796
eigenvalue spectrum of G is 20.9244 20.9244 19.0543 7.1379 7.1379 3.6051 3.6051 0.6231 1.0099 1.0099
0.0436 0.9110 0.9110 0.6484 0.6484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 1) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.4356775E-02 (-0.1794445E+00)
number of electron 78.0000015 magnetization
augmentation part 10.9121219 magnetization
free energy = -0.144704781185E+03 energy without entropy= -0.144717407285E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 2) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.3202751E-02 (-0.4221116E-02)
number of electron 78.0000015 magnetization
augmentation part 10.9121163 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9916
0.9916
free energy = -0.144707983936E+03 energy without entropy= -0.144720377839E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 3) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) : 0.7528843E-05 (-0.1124344E-03)
number of electron 78.0000015 magnetization
augmentation part 10.9114487 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4940
1.0450 1.9430
free energy = -0.144707976407E+03 energy without entropy= -0.144720401302E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 4) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.2266028E-03 (-0.5873669E-04)
number of electron 78.0000015 magnetization
augmentation part 10.9107387 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4484
2.2727 1.0363 1.0363
free energy = -0.144708203010E+03 energy without entropy= -0.144720659910E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 5) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.2842807E-04 (-0.1165920E-04)
number of electron 78.0000015 magnetization
augmentation part 10.9112283 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3609
2.3648 1.1621 1.1621 0.7546
free energy = -0.144708231438E+03 energy without entropy= -0.144720624812E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 6) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.8352426E-05 (-0.1270653E-05)
number of electron 78.0000015 magnetization
augmentation part 10.9112283 magnetization
free energy = -0.144708239791E+03 energy without entropy= -0.144720619353E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-111.2314 2 -59.3248 3 -58.5444 4 -58.2246 5 -58.1222
6 -58.5394 7 -58.6847 8 -41.6579 9 -41.6755 10 -41.3887
11 -41.2820 12 -41.3275 13 -41.1073 14 -41.6870 15 -41.6522
16 -41.8935 17 -42.0442 18 -41.8966 19 -43.4076 20 -44.2227
21 -43.9719 22 -44.3059 23 -43.4385 24 -79.4885 25 -79.9279
26 -79.6822 27 -80.1478
E-fermi : -6.0165 XC(G=0): -0.9766 alpha+bet : -0.5049
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.1533 2.00000
2 -26.1369 2.00000
3 -25.7240 2.00000
4 -25.6490 2.00000
5 -25.6257 2.00000
6 -24.7759 2.00000
7 -23.8222 2.00000
8 -23.1054 2.00000
9 -22.8306 2.00000
10 -20.9316 2.00000
11 -18.5087 2.00000
12 -17.5141 2.00000
13 -16.1566 2.00000
14 -13.7695 2.00000
15 -13.5889 2.00000
16 -12.6556 2.00000
17 -12.4811 2.00000
18 -11.5117 2.00000
19 -11.3883 2.00000
20 -11.1032 2.00000
21 -10.6864 2.00000
22 -10.3381 2.00000
23 -10.3307 2.00000
24 -9.8900 2.00000
25 -9.3637 2.00000
26 -8.9287 2.00000
27 -8.8229 2.00000
28 -8.2669 2.00000
29 -8.2094 2.00000
30 -7.9814 2.00000
31 -7.8573 2.00000
32 -7.7868 2.00000
33 -7.4729 2.00000
34 -7.1886 2.00000
35 -7.0565 2.00000
36 -6.7520 2.00000
37 -6.6424 2.00009
38 -6.5243 2.00194
39 -6.1840 1.99796
40 -1.9648 -0.00000
41 -0.5928 0.00000
42 -0.3651 0.00000
43 -0.2324 0.00000
44 0.0651 0.00000
45 0.3974 0.00000
46 0.4661 0.00000
47 0.4887 0.00000
48 0.5848 0.00000
49 0.7267 0.00000
50 0.7686 0.00000
51 0.8571 0.00000
52 0.9092 0.00000
53 1.1338 0.00000
54 1.1759 0.00000
55 1.2213 0.00000
56 1.2365 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-25.257 -0.012 -0.039 -0.012 -0.010 7.686 0.006 0.019
-0.012 -25.234 -0.009 0.034 0.010 0.006 7.675 0.004
-0.039 -0.009 -25.243 0.001 0.012 0.019 0.004 7.679
-0.012 0.034 0.001 -25.249 -0.009 0.005 -0.016 -0.000
-0.010 0.010 0.012 -0.009 -25.262 0.004 -0.004 -0.006
7.686 0.006 0.019 0.005 0.004 2.364 -0.002 -0.008
0.006 7.675 0.004 -0.016 -0.004 -0.002 2.369 -0.002
0.019 0.004 7.679 -0.000 -0.006 -0.008 -0.002 2.368
0.005 -0.016 -0.000 7.682 0.004 -0.003 0.007 -0.001
0.004 -0.004 -0.006 0.004 7.688 -0.001 0.003 0.002
0.003 -0.002 0.001 -0.001 -0.000 -0.003 -0.001 -0.001
-0.008 0.005 -0.002 0.003 0.002 0.006 0.001 0.002
-0.003 0.003 0.000 -0.000 0.001 0.001 0.001 -0.001
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total augmentation occupancy for first ion, spin component: 1
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0.015 -0.001 -0.003 -0.001 -0.006 0.101 -0.006 -0.005 0.007 -0.045 0.049 -0.003 -0.207 -0.291 0.093 0.075
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-0.006 -0.001 0.003 -0.001 0.012 -0.045 -0.020 0.014 0.002 0.081 -0.009 -0.000 0.258 0.218 -0.001 -0.089
0.006 -0.005 0.002 -0.002 -0.000 0.049 -0.036 0.009 -0.016 -0.009 1.712 0.086 -0.009 -0.049 0.043 0.037
0.005 -0.002 0.001 -0.000 -0.001 -0.003 0.006 -0.003 0.006 -0.000 0.086 0.013 -0.038 0.052 -0.024 0.014
-0.037 -0.108 0.025 -0.106 0.063 -0.207 -0.179 0.110 -0.313 0.258 -0.009 -0.038 3.748 -0.046 0.282 -1.211
-0.104 0.027 0.004 0.111 0.072 -0.291 0.008 0.159 0.245 0.218 -0.049 0.052 -0.046 3.640 0.072 -0.030
0.047 -0.105 0.072 0.036 0.025 0.093 -0.296 0.267 0.262 -0.001 0.043 -0.024 0.282 0.072 3.582 -0.062
0.024 0.063 -0.016 0.064 -0.041 0.075 0.052 -0.034 0.090 -0.089 0.037 0.014 -1.211 -0.030 -0.062 0.419
0.063 -0.015 -0.004 -0.068 -0.044 0.090 0.001 -0.051 -0.077 -0.072 -0.029 -0.017 -0.030 -1.129 -0.073 0.021
-0.029 0.064 -0.045 -0.025 -0.015 -0.032 0.089 -0.086 -0.091 -0.005 0.006 0.008 -0.062 -0.072 -1.164 0.017
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.73819 7.73819 7.73819
Ewald 2818.89200 1286.67614 1461.14759 829.32330 -231.08554 328.79125
Hartree 4092.17905 2727.14971 2773.09277 707.79156 -180.06031 266.17735
E(xc) -330.39639 -330.64298 -330.11641 0.29684 -0.23232 0.16037
Local -7853.93727 -4959.38717 -5156.74611 -1519.71113 387.03926 -605.62872
n-local -102.60999 -102.39642 -100.85534 1.99745 -0.16975 0.71546
augment 208.90398 208.77996 207.02957 -1.75748 2.01136 0.79413
Kinetic 1154.77210 1157.81447 1134.06265 -18.05516 22.62783 9.66652
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.4583291 -4.2681006 -4.6470965 -0.1146298 0.1305316 0.6763805
in kB -2.1164545 -2.0261493 -2.2060660 -0.0544170 0.0619659 0.3210908
external PRESSURE = -2.1162233 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
-----------------------------------------------------------------------------------------------
0.218E+02 0.152E+03 -.633E+02 -.194E+02 -.150E+03 0.597E+02 -.215E+01 -.144E+01 0.370E+01 -.333E-02 -.112E-02 0.223E-03
-.169E+02 -.353E+02 0.129E+03 0.176E+02 0.360E+02 -.129E+03 -.792E+00 -.690E+00 0.257E+00 -.428E-02 -.327E-02 0.261E-02
0.412E+02 -.252E+03 0.430E+02 -.412E+02 0.253E+03 -.423E+02 -.841E-01 -.577E+00 -.689E+00 -.194E-02 -.165E-02 0.199E-02
-.101E+03 -.211E+03 -.121E+03 0.102E+03 0.211E+03 0.121E+03 -.497E+00 -.458E-01 -.526E+00 -.877E-03 -.970E-03 0.209E-02
-.247E+03 -.234E+02 -.771E+02 0.248E+03 0.232E+02 0.781E+02 -.439E+00 0.181E+00 -.987E+00 -.540E-03 -.243E-02 0.295E-02
-.216E+03 0.716E+02 0.134E+03 0.217E+03 -.718E+02 -.134E+03 -.807E+00 0.215E+00 -.593E+00 -.115E-02 -.233E-02 0.312E-02
0.385E+02 -.184E+02 0.257E+03 -.381E+02 0.182E+02 -.258E+03 -.392E+00 0.180E+00 0.318E+00 -.740E-02 -.248E-02 0.195E-02
-.129E+02 -.824E+02 0.603E+02 0.141E+02 0.856E+02 -.645E+02 -.123E+01 -.321E+01 0.413E+01 -.331E-03 0.494E-03 -.244E-03
0.614E+02 -.726E+02 -.150E+02 -.663E+02 0.743E+02 0.168E+02 0.491E+01 -.178E+01 -.181E+01 -.963E-03 -.146E-03 0.172E-03
-.474E+02 -.863E+02 -.110E+02 0.501E+02 0.911E+02 0.107E+02 -.274E+01 -.480E+01 0.296E+00 0.150E-03 0.333E-03 0.365E-03
0.403E+01 -.392E+02 -.845E+02 -.610E+01 0.390E+02 0.896E+02 0.207E+01 0.224E+00 -.513E+01 -.158E-03 -.271E-03 0.504E-03
-.955E+02 -.210E+02 -.325E+01 0.101E+03 0.224E+02 0.279E+01 -.532E+01 -.140E+01 0.449E+00 0.664E-03 -.237E-03 0.404E-03
-.520E+02 0.336E+02 -.644E+02 0.517E+02 -.373E+02 0.688E+02 0.331E+00 0.365E+01 -.433E+01 -.124E-03 -.590E-03 0.554E-03
-.556E+02 0.771E+02 0.284E+02 0.568E+02 -.824E+02 -.288E+02 -.115E+01 0.537E+01 0.419E+00 0.965E-05 -.715E-03 0.494E-03
-.656E+02 -.210E+02 0.760E+02 0.679E+02 0.232E+02 -.803E+02 -.229E+01 -.224E+01 0.428E+01 0.563E-03 -.458E-04 -.315E-03
-.254E+02 -.414E+02 0.836E+02 0.281E+02 0.445E+02 -.870E+02 -.271E+01 -.317E+01 0.341E+01 -.620E-03 0.307E-03 -.828E-03
0.643E+02 -.311E+02 0.530E+02 -.695E+02 0.327E+02 -.533E+02 0.514E+01 -.164E+01 0.306E+00 -.160E-02 -.362E-03 -.998E-04
-.316E+01 0.591E+02 0.725E+02 0.345E+01 -.643E+02 -.745E+02 -.321E+00 0.516E+01 0.201E+01 -.115E-02 -.342E-03 -.234E-04
0.965E+02 0.473E+02 0.478E+02 -.104E+03 -.461E+02 -.511E+02 0.711E+01 -.119E+01 0.324E+01 0.608E-03 0.142E-03 0.450E-04
0.753E+02 0.423E+02 -.103E+03 -.784E+02 -.468E+02 0.109E+03 0.310E+01 0.464E+01 -.574E+01 -.794E-03 -.922E-03 0.128E-02
0.222E+02 0.779E+02 -.107E+03 -.256E+02 -.828E+02 0.112E+03 0.348E+01 0.494E+01 -.531E+01 -.630E-04 -.915E-03 0.876E-03
0.827E+01 -.436E+02 0.963E+02 -.524E+01 0.476E+02 -.103E+03 -.319E+01 -.397E+01 0.640E+01 -.102E-02 0.393E-03 -.776E-03
0.480E+02 -.453E+02 -.443E+02 -.464E+02 0.491E+02 0.506E+02 -.160E+01 -.378E+01 -.634E+01 -.746E-03 0.572E-03 -.637E-03
0.785E+02 0.473E+03 0.702E+02 -.540E+02 -.501E+03 -.617E+02 -.246E+02 0.283E+02 -.860E+01 0.388E-02 0.623E-02 -.610E-02
0.322E+03 -.212E+03 -.231E+03 -.323E+03 0.245E+03 0.215E+03 0.841E+00 -.333E+02 0.160E+02 0.655E-02 0.113E-01 -.131E-01
-.230E+03 0.129E+03 -.377E+03 0.262E+03 -.109E+03 0.371E+03 -.320E+02 -.204E+02 0.571E+01 0.706E-02 0.281E-03 -.140E-02
0.317E+03 0.677E+02 0.140E+03 -.343E+03 -.105E+03 -.139E+03 0.258E+02 0.372E+02 -.735E+00 -.309E-02 -.440E-02 -.922E-02
-----------------------------------------------------------------------------------------------
0.296E+02 -.647E+01 -.101E+02 0.398E-12 0.000E+00 -.114E-12 -.295E+02 0.646E+01 0.101E+02 -.107E-01 -.313E-02 -.132E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.61057 7.45221 8.04162 0.175250 0.087847 0.175978
8.70132 8.74559 6.59406 -0.004375 -0.010378 0.013573
8.69849 10.19033 7.12627 -0.066625 -0.001199 0.017927
9.81004 10.25802 8.19533 0.001853 -0.045435 0.051836
10.73466 9.03341 7.93173 0.005842 0.045818 -0.010927
10.19799 8.38689 6.64513 -0.021241 -0.037765 0.010331
8.09447 8.59995 5.20203 -0.041623 0.007140 0.035841
8.95852 10.83936 6.26866 0.000782 0.010670 -0.005688
7.71601 10.53162 7.48806 0.037479 0.014201 0.007401
10.35366 11.20951 8.12638 0.018816 0.026356 0.016677
9.38936 10.20792 9.21127 -0.003656 -0.004412 -0.025491
11.79148 9.31751 7.83130 -0.005346 0.010425 -0.009637
10.66736 8.32312 8.76674 0.008638 -0.004177 0.023447
10.41204 7.30962 6.56612 -0.003645 0.013262 0.021724
10.65844 8.86278 5.75701 -0.000198 -0.005703 -0.000474
8.65745 9.25401 4.51111 -0.016935 -0.025522 -0.008069
7.04287 8.92448 5.15894 -0.002394 -0.004642 0.006571
8.15846 7.57330 4.81454 -0.032740 -0.028698 0.018061
6.03988 5.83958 7.09910 0.054460 0.001771 -0.024055
5.60220 7.77223 9.54327 0.033455 0.129040 -0.029828
8.32029 6.50651 10.26544 0.079107 -0.014206 -0.062594
5.07844 7.95011 5.84464 -0.158162 0.019415 0.006818
4.91793 7.97774 7.40474 0.005525 -0.062645 -0.070212
6.92298 5.66517 7.49856 -0.053254 -0.043924 -0.028109
5.96314 8.35935 8.84967 -0.019108 0.008305 -0.089459
8.76714 7.10745 9.63934 -0.060918 -0.092342 -0.012529
4.68428 7.45806 6.58684 0.069012 0.006799 -0.029114
-----------------------------------------------------------------------------------
total drift: 0.004196 -0.013997 -0.010051
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -144.7082397907 eV
energy without entropy= -144.7206193528 energy(sigma->0) = -144.71236631
d Force = 0.7806677E-02[ 0.669E-02, 0.893E-02] d Energy = 0.7815205E-02-0.853E-05
d Force =-0.7002150E+01[-0.699E+01,-0.702E+01] d Ewald =-0.7002005E+01-0.144E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.937E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 6.5119
eigenvalue spectrum of G is 22.9411 22.0142 22.0142 7.6841 7.6841 4.1140 4.1140 0.7050 1.3691 1.3691
0.9667 0.7150 0.7150 0.6363 0.6363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 1) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) : 0.1839216E-02 (-0.5848568E-01)
number of electron 78.0000013 magnetization
augmentation part 10.9122546 magnetization
free energy = -0.144706392222E+03 energy without entropy= -0.144718558117E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 2) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.1368825E-02 (-0.1595547E-02)
number of electron 78.0000013 magnetization
augmentation part 10.9131992 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9064
0.9064
free energy = -0.144707761047E+03 energy without entropy= -0.144719891441E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 3) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) : 0.2465245E-04 (-0.6087914E-04)
number of electron 78.0000013 magnetization
augmentation part 10.9131875 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2501
1.2501 1.2501
free energy = -0.144707736395E+03 energy without entropy= -0.144719840258E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 4) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.2898017E-04 (-0.1081070E-04)
number of electron 78.0000013 magnetization
augmentation part 10.9133155 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4405
2.1568 1.0823 1.0823
free energy = -0.144707765375E+03 energy without entropy= -0.144719853962E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 5) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.2249232E-04 (-0.3550977E-05)
number of electron 78.0000013 magnetization
augmentation part 10.9131404 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3489
2.2795 1.1500 1.1500 0.8161
free energy = -0.144707787867E+03 energy without entropy= -0.144719853863E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 6) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.6597998E-05 (-0.4392174E-06)
number of electron 78.0000013 magnetization
augmentation part 10.9131404 magnetization
free energy = -0.144707794465E+03 energy without entropy= -0.144719854150E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-111.2326 2 -59.3280 3 -58.5424 4 -58.2247 5 -58.1222
6 -58.5356 7 -58.6808 8 -41.6547 9 -41.6795 10 -41.3855
11 -41.2865 12 -41.3313 13 -41.1014 14 -41.6881 15 -41.6543
16 -41.8905 17 -42.0391 18 -41.8922 19 -43.4031 20 -44.2644
21 -43.9787 22 -44.3379 23 -43.4395 24 -79.4711 25 -79.9320
26 -79.6966 27 -80.1433
E-fermi : -6.0032 XC(G=0): -0.9774 alpha+bet : -0.5049
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.1574 2.00000
2 -26.1312 2.00000
3 -25.7230 2.00000
4 -25.6497 2.00000
5 -25.6253 2.00000
6 -24.7873 2.00000
7 -23.8323 2.00000
8 -23.1178 2.00000
9 -22.8269 2.00000
10 -20.9259 2.00000
11 -18.5052 2.00000
12 -17.5106 2.00000
13 -16.1562 2.00000
14 -13.7686 2.00000
15 -13.5791 2.00000
16 -12.6712 2.00000
17 -12.4859 2.00000
18 -11.5152 2.00000
19 -11.3855 2.00000
20 -11.1119 2.00000
21 -10.6857 2.00000
22 -10.3340 2.00000
23 -10.3287 2.00000
24 -9.8886 2.00000
25 -9.3596 2.00000
26 -8.9273 2.00000
27 -8.8160 2.00000
28 -8.2620 2.00000
29 -8.2074 2.00000
30 -7.9863 2.00000
31 -7.8537 2.00000
32 -7.7839 2.00000
33 -7.4770 2.00000
34 -7.1911 2.00000
35 -7.0507 2.00000
36 -6.7453 2.00000
37 -6.6377 2.00007
38 -6.5367 2.00106
39 -6.1710 1.99887
40 -1.9796 -0.00000
41 -0.5856 0.00000
42 -0.3686 0.00000
43 -0.2281 0.00000
44 0.0580 0.00000
45 0.3993 0.00000
46 0.4688 0.00000
47 0.4955 0.00000
48 0.5857 0.00000
49 0.7192 0.00000
50 0.7624 0.00000
51 0.8567 0.00000
52 0.9141 0.00000
53 1.1366 0.00000
54 1.1764 0.00000
55 1.2183 0.00000
56 1.2342 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-25.259 -0.012 -0.039 -0.012 -0.010 7.686 0.005 0.018
-0.012 -25.235 -0.009 0.033 0.009 0.005 7.675 0.004
-0.039 -0.009 -25.244 0.002 0.011 0.018 0.004 7.680
-0.012 0.033 0.002 -25.250 -0.009 0.005 -0.016 -0.001
-0.010 0.009 0.011 -0.009 -25.263 0.004 -0.004 -0.005
7.686 0.005 0.018 0.005 0.004 2.364 -0.002 -0.008
0.005 7.675 0.004 -0.016 -0.004 -0.002 2.369 -0.002
0.018 0.004 7.680 -0.001 -0.005 -0.008 -0.002 2.368
0.005 -0.016 -0.001 7.682 0.004 -0.003 0.007 -0.001
0.004 -0.004 -0.005 0.004 7.689 -0.001 0.003 0.002
0.003 -0.002 0.001 -0.001 -0.000 -0.003 -0.001 -0.001
-0.008 0.005 -0.002 0.003 0.002 0.007 0.001 0.002
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-0.000 -0.001 0.004 0.006 -0.004 -0.002 0.005 -0.004
total augmentation occupancy for first ion, spin component: 1
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0.000 2.002 -0.001 0.000 0.000 -0.000 0.013 -0.005 0.000 -0.001 -0.005 -0.002 -0.108 0.025 -0.104 0.063
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-0.000 0.000 0.000 2.003 -0.000 -0.001 0.000 0.004 0.018 -0.001 -0.002 -0.000 -0.105 0.112 0.035 0.064
-0.001 0.000 0.000 -0.000 2.002 -0.006 -0.001 0.003 -0.001 0.011 -0.000 -0.001 0.063 0.071 0.025 -0.041
0.014 -0.000 -0.003 -0.001 -0.006 0.100 -0.005 -0.005 0.007 -0.045 0.047 -0.003 -0.205 -0.289 0.092 0.075
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0.006 -0.005 0.002 -0.002 -0.000 0.047 -0.036 0.009 -0.015 -0.007 1.711 0.086 -0.010 -0.043 0.044 0.038
0.005 -0.002 0.001 -0.000 -0.001 -0.003 0.006 -0.003 0.006 0.000 0.086 0.013 -0.038 0.053 -0.023 0.013
-0.036 -0.108 0.025 -0.105 0.063 -0.205 -0.175 0.107 -0.312 0.256 -0.010 -0.038 3.711 -0.042 0.262 -1.197
-0.103 0.025 0.003 0.112 0.071 -0.289 0.005 0.160 0.246 0.218 -0.043 0.053 -0.042 3.634 0.087 -0.031
0.046 -0.104 0.072 0.035 0.025 0.092 -0.294 0.266 0.265 -0.001 0.044 -0.023 0.262 0.087 3.578 -0.054
0.023 0.063 -0.016 0.064 -0.041 0.075 0.051 -0.033 0.090 -0.088 0.038 0.013 -1.197 -0.031 -0.054 0.414
0.063 -0.014 -0.003 -0.068 -0.044 0.089 0.002 -0.051 -0.078 -0.072 -0.032 -0.018 -0.031 -1.127 -0.079 0.021
-0.028 0.063 -0.044 -0.025 -0.015 -0.032 0.089 -0.086 -0.093 -0.005 0.005 0.007 -0.055 -0.078 -1.163 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.73819 7.73819 7.73819
Ewald 2817.31448 1280.93103 1462.24255 826.03951 -230.20365 329.16459
Hartree 4090.48992 2722.75631 2772.97612 706.02655 -179.34124 265.81591
E(xc) -330.40969 -330.66002 -330.12390 0.29259 -0.23190 0.16306
Local -7850.67763 -4949.24720 -5157.40640 -1514.72499 385.29968 -605.62577
n-local -102.68520 -102.60738 -100.95608 1.89574 -0.12295 0.79074
augment 208.91190 208.81420 207.02074 -1.72824 2.00585 0.77188
Kinetic 1154.87738 1157.97415 1133.94844 -17.96888 22.62464 9.57998
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.4406542 -4.3007098 -4.5603443 -0.1677259 0.0304414 0.6603850
in kB -2.1080638 -2.0416296 -2.1648830 -0.0796227 0.0144511 0.3134974
external PRESSURE = -2.1048588 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
-----------------------------------------------------------------------------------------------
0.219E+02 0.150E+03 -.635E+02 -.196E+02 -.149E+03 0.599E+02 -.217E+01 -.142E+01 0.373E+01 0.361E-02 0.104E-02 0.198E-01
-.166E+02 -.345E+02 0.128E+03 0.174E+02 0.352E+02 -.128E+03 -.807E+00 -.691E+00 0.281E+00 0.205E-02 0.242E-02 0.203E-03
0.412E+02 -.252E+03 0.430E+02 -.411E+02 0.253E+03 -.423E+02 -.718E-01 -.571E+00 -.686E+00 0.541E-03 0.202E-02 0.101E-02
-.101E+03 -.210E+03 -.121E+03 0.102E+03 0.210E+03 0.121E+03 -.501E+00 -.362E-01 -.536E+00 0.128E-02 0.230E-03 0.234E-02
-.247E+03 -.232E+02 -.770E+02 0.247E+03 0.230E+02 0.780E+02 -.450E+00 0.158E+00 -.971E+00 0.183E-02 0.584E-03 0.189E-02
-.216E+03 0.717E+02 0.134E+03 0.217E+03 -.720E+02 -.134E+03 -.807E+00 0.236E+00 -.584E+00 0.310E-02 0.133E-02 0.669E-03
0.384E+02 -.182E+02 0.257E+03 -.381E+02 0.181E+02 -.257E+03 -.394E+00 0.185E+00 0.321E+00 0.105E-02 0.242E-02 -.171E-02
-.128E+02 -.824E+02 0.602E+02 0.141E+02 0.856E+02 -.644E+02 -.122E+01 -.322E+01 0.412E+01 0.116E-03 0.297E-03 0.606E-04
0.614E+02 -.724E+02 -.150E+02 -.663E+02 0.742E+02 0.168E+02 0.492E+01 -.177E+01 -.182E+01 -.195E-03 0.449E-03 0.472E-03
-.473E+02 -.862E+02 -.110E+02 0.501E+02 0.911E+02 0.108E+02 -.274E+01 -.480E+01 0.296E+00 0.200E-03 0.451E-04 0.320E-03
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0.643E+02 -.310E+02 0.529E+02 -.694E+02 0.327E+02 -.532E+02 0.514E+01 -.164E+01 0.296E+00 -.291E-03 0.604E-03 -.371E-03
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0.964E+02 0.474E+02 0.481E+02 -.104E+03 -.462E+02 -.514E+02 0.714E+01 -.118E+01 0.327E+01 0.208E-03 -.272E-03 0.501E-03
0.754E+02 0.424E+02 -.103E+03 -.786E+02 -.470E+02 0.109E+03 0.314E+01 0.469E+01 -.582E+01 0.207E-03 0.433E-03 0.808E-03
0.218E+02 0.779E+02 -.107E+03 -.252E+02 -.828E+02 0.112E+03 0.344E+01 0.494E+01 -.531E+01 0.559E-03 0.227E-03 0.813E-03
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0.322E+03 -.212E+03 -.231E+03 -.323E+03 0.245E+03 0.214E+03 0.854E+00 -.333E+02 0.161E+02 -.789E-02 0.148E-03 0.126E-01
-.231E+03 0.129E+03 -.376E+03 0.262E+03 -.109E+03 0.371E+03 -.319E+02 -.203E+02 0.578E+01 0.161E-02 -.196E-02 0.977E-02
0.317E+03 0.677E+02 0.140E+03 -.343E+03 -.105E+03 -.139E+03 0.258E+02 0.372E+02 -.795E+00 -.213E-02 0.253E-02 -.459E-03
-----------------------------------------------------------------------------------------------
0.296E+02 -.645E+01 -.103E+02 0.171E-12 0.156E-12 0.227E-12 -.296E+02 0.642E+01 0.103E+02 0.133E-03 0.115E-01 0.520E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.60747 7.45281 8.04652 0.159595 0.061430 0.074929
8.70343 8.74701 6.59161 -0.027814 -0.033413 0.051079
8.69882 10.19096 7.12525 -0.033931 -0.006705 0.022142
9.81086 10.25793 8.19532 -0.011625 -0.026020 0.023051
10.73573 9.03448 7.93126 -0.016525 0.001758 -0.004879
10.19963 8.38736 6.64368 -0.032502 -0.015330 0.041677
8.09566 8.60079 5.20035 -0.054313 0.003757 0.040760
8.95835 10.84211 6.26894 0.001134 0.007498 -0.004482
7.71619 10.53014 7.48716 0.025973 0.020905 0.013186
10.35421 11.20983 8.12656 0.014647 0.021548 0.018919
9.38958 10.20759 9.21053 -0.006880 -0.004867 -0.012703
11.79209 9.31821 7.83149 0.011466 0.016806 -0.010899
10.66791 8.32303 8.76622 0.011802 0.010263 0.006722
10.41325 7.31053 6.56510 -0.001780 -0.001113 0.020884
10.66115 8.86323 5.75664 0.003014 -0.000452 -0.013403
8.65724 9.25432 4.50758 -0.015099 -0.025058 -0.001122
7.04381 8.92516 5.15898 0.001644 -0.005990 0.003759
8.15905 7.57393 4.81362 -0.033083 -0.031470 0.017134
6.03818 5.83555 7.09632 0.021430 0.023528 -0.035680
5.59864 7.77480 9.54540 -0.025522 0.034956 0.081669
8.32179 6.50432 10.26871 0.083783 -0.001852 -0.077939
5.07865 7.94861 5.84694 -0.104777 0.087157 -0.094625
4.91894 7.97653 7.40561 0.003422 -0.057349 -0.061956
6.91975 5.66382 7.49769 0.012650 -0.012093 0.012371
5.95805 8.35862 8.85284 0.052605 0.102002 -0.202144
8.76507 7.10624 9.64040 -0.048899 -0.107153 0.031266
4.68593 7.45792 6.58721 0.009583 -0.062742 0.060283
-----------------------------------------------------------------------------------
total drift: 0.006716 -0.018258 -0.009561
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -144.7077944651 eV
energy without entropy= -144.7198541502 energy(sigma->0) = -144.71181436
d Force =-0.4748655E-03[-0.153E-02, 0.585E-03] d Energy =-0.4453256E-03-0.295E-04
d Force = 0.6227652E+01[ 0.622E+01, 0.623E+01] d Ewald = 0.6227649E+01 0.338E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.933E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 5.7497
eigenvalue spectrum of G is 24.2029 19.7392 19.7392 5.8198 5.8198 3.6042 1.2810 1.2810 1.0047 1.0047
0.6171 0.6171 0.1525 0.7439 0.6179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 1) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.3543217E-02 (-0.4732699E-01)
number of electron 78.0000013 magnetization
augmentation part 10.9129648 magnetization
free energy = -0.144711331085E+03 energy without entropy= -0.144723398242E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 2) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.7956244E-03 (-0.1097588E-02)
number of electron 78.0000013 magnetization
augmentation part 10.9128480 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9988
0.9988
free energy = -0.144712126709E+03 energy without entropy= -0.144724137998E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 3) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1480164E-04 (-0.3026444E-04)
number of electron 78.0000013 magnetization
augmentation part 10.9127319 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5449
1.0409 2.0489
free energy = -0.144712141511E+03 energy without entropy= -0.144724168908E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 4) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.8276127E-04 (-0.1905251E-04)
number of electron 78.0000013 magnetization
augmentation part 10.9124178 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3852
2.2840 0.9359 0.9359
free energy = -0.144712224272E+03 energy without entropy= -0.144724256814E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 5) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.8426769E-05 (-0.3814548E-05)
number of electron 78.0000013 magnetization
augmentation part 10.9124178 magnetization
free energy = -0.144712232699E+03 energy without entropy= -0.144724247959E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-111.2272 2 -59.3199 3 -58.5384 4 -58.2219 5 -58.1191
6 -58.5329 7 -58.6775 8 -41.6501 9 -41.6756 10 -41.3811
11 -41.2866 12 -41.3318 13 -41.0968 14 -41.6867 15 -41.6454
16 -41.8844 17 -42.0336 18 -41.8886 19 -43.3913 20 -44.2356
21 -43.9878 22 -44.3277 23 -43.4442 24 -79.4703 25 -79.9311
26 -79.6956 27 -80.1453
E-fermi : -5.9992 XC(G=0): -0.9754 alpha+bet : -0.5049
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.1526 2.00000
2 -26.1273 2.00000
3 -25.7198 2.00000
4 -25.6443 2.00000
5 -25.6203 2.00000
6 -24.7851 2.00000
7 -23.8234 2.00000
8 -23.1142 2.00000
9 -22.8220 2.00000
10 -20.9215 2.00000
11 -18.5017 2.00000
12 -17.5073 2.00000
13 -16.1532 2.00000
14 -13.7652 2.00000
15 -13.5761 2.00000
16 -12.6731 2.00000
17 -12.4840 2.00000
18 -11.5101 2.00000
19 -11.3834 2.00000
20 -11.1098 2.00000
21 -10.6842 2.00000
22 -10.3306 2.00000
23 -10.3251 2.00000
24 -9.8847 2.00000
25 -9.3585 2.00000
26 -8.9247 2.00000
27 -8.8109 2.00000
28 -8.2592 2.00000
29 -8.2047 2.00000
30 -7.9837 2.00000
31 -7.8525 2.00000
32 -7.7810 2.00000
33 -7.4760 2.00000
34 -7.1876 2.00000
35 -7.0484 2.00000
36 -6.7454 2.00000
37 -6.6363 2.00006
38 -6.5374 2.00095
39 -6.1672 1.99899
40 -1.9736 -0.00000
41 -0.5856 0.00000
42 -0.3642 0.00000
43 -0.2283 0.00000
44 0.0623 0.00000
45 0.4000 0.00000
46 0.4668 0.00000
47 0.4919 0.00000
48 0.5877 0.00000
49 0.7248 0.00000
50 0.7655 0.00000
51 0.8567 0.00000
52 0.9162 0.00000
53 1.1367 0.00000
54 1.1797 0.00000
55 1.2238 0.00000
56 1.2373 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-25.254 -0.012 -0.039 -0.012 -0.010 7.684 0.005 0.018
-0.012 -25.231 -0.009 0.033 0.009 0.005 7.673 0.004
-0.039 -0.009 -25.240 0.002 0.011 0.018 0.004 7.677
-0.012 0.033 0.002 -25.246 -0.009 0.005 -0.016 -0.001
-0.010 0.009 0.011 -0.009 -25.259 0.004 -0.004 -0.005
7.684 0.005 0.018 0.005 0.004 2.365 -0.002 -0.008
0.005 7.673 0.004 -0.016 -0.004 -0.002 2.370 -0.002
0.018 0.004 7.677 -0.001 -0.005 -0.008 -0.002 2.369
0.005 -0.016 -0.001 7.680 0.004 -0.003 0.007 -0.001
0.004 -0.004 -0.005 0.004 7.686 -0.001 0.003 0.002
0.003 -0.002 0.001 -0.001 -0.000 -0.003 -0.001 -0.001
-0.008 0.005 -0.002 0.003 0.002 0.007 0.001 0.002
-0.003 0.003 0.000 -0.000 0.001 0.002 0.001 -0.001
-0.000 -0.000 0.004 -0.002 0.000 0.003 -0.001 -0.001
-0.000 -0.000 0.002 0.004 -0.003 -0.001 0.003 -0.002
-0.005 0.004 0.001 -0.001 0.002 0.002 0.002 -0.001
-0.001 -0.000 0.006 -0.003 0.001 0.005 -0.002 -0.002
-0.000 -0.001 0.004 0.006 -0.004 -0.002 0.005 -0.004
total augmentation occupancy for first ion, spin component: 1
2.003 0.000 -0.001 -0.000 -0.001 0.014 -0.000 -0.003 -0.000 -0.006 0.006 0.005 -0.037 -0.104 0.047 0.024
0.000 2.002 -0.001 0.000 0.000 -0.000 0.013 -0.005 0.001 -0.001 -0.005 -0.002 -0.109 0.025 -0.105 0.064
-0.001 -0.001 2.002 0.000 0.000 -0.003 -0.005 0.011 0.004 0.003 0.002 0.001 0.025 0.002 0.072 -0.016
-0.000 0.000 0.000 2.003 -0.000 -0.000 0.001 0.004 0.018 -0.001 -0.002 -0.000 -0.106 0.112 0.035 0.064
-0.001 0.000 0.000 -0.000 2.002 -0.006 -0.001 0.003 -0.001 0.011 -0.000 -0.001 0.063 0.071 0.025 -0.041
0.014 -0.000 -0.003 -0.000 -0.006 0.101 -0.005 -0.005 0.007 -0.045 0.047 -0.003 -0.206 -0.290 0.093 0.075
-0.000 0.013 -0.005 0.001 -0.001 -0.005 0.093 -0.017 0.003 -0.020 -0.036 0.006 -0.176 0.004 -0.295 0.052
-0.003 -0.005 0.011 0.004 0.003 -0.005 -0.017 0.069 0.030 0.013 0.009 -0.003 0.106 0.159 0.267 -0.033
-0.000 0.001 0.004 0.018 -0.001 0.007 0.003 0.030 0.116 0.003 -0.015 0.006 -0.312 0.247 0.264 0.090
-0.006 -0.001 0.003 -0.001 0.011 -0.045 -0.020 0.013 0.003 0.080 -0.008 0.000 0.256 0.218 -0.000 -0.088
0.006 -0.005 0.002 -0.002 -0.000 0.047 -0.036 0.009 -0.015 -0.008 1.711 0.086 -0.010 -0.045 0.044 0.038
0.005 -0.002 0.001 -0.000 -0.001 -0.003 0.006 -0.003 0.006 0.000 0.086 0.013 -0.038 0.053 -0.024 0.014
-0.037 -0.109 0.025 -0.106 0.063 -0.206 -0.176 0.106 -0.312 0.256 -0.010 -0.038 3.721 -0.039 0.262 -1.201
-0.104 0.025 0.002 0.112 0.071 -0.290 0.004 0.159 0.247 0.218 -0.045 0.053 -0.039 3.635 0.089 -0.032
0.047 -0.105 0.072 0.035 0.025 0.093 -0.295 0.267 0.264 -0.000 0.044 -0.024 0.262 0.089 3.581 -0.054
0.024 0.064 -0.016 0.064 -0.041 0.075 0.052 -0.033 0.090 -0.088 0.038 0.014 -1.201 -0.032 -0.054 0.416
0.063 -0.014 -0.002 -0.068 -0.044 0.090 0.003 -0.051 -0.078 -0.072 -0.031 -0.018 -0.032 -1.128 -0.080 0.022
-0.028 0.064 -0.045 -0.024 -0.015 -0.032 0.089 -0.086 -0.093 -0.005 0.005 0.007 -0.055 -0.080 -1.164 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.73819 7.73819 7.73819
Ewald 2817.42590 1283.99609 1461.38643 825.11676 -228.40129 332.42395
Hartree 4091.40206 2725.14614 2772.16844 705.78087 -177.80320 267.91180
E(xc) -330.40619 -330.64792 -330.11466 0.28960 -0.23258 0.16724
Local -7852.05595 -4954.59865 -5155.60569 -1513.76161 381.95699 -610.69664
n-local -102.65059 -102.54644 -100.93794 1.89740 -0.11104 0.79909
augment 208.93178 208.79820 207.00929 -1.71939 2.00802 0.75678
Kinetic 1155.14516 1157.78319 1133.71755 -17.78042 22.67889 9.29225
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.4696419 -4.3312155 -4.6383834 -0.1767947 0.0957833 0.6544727
in kB -2.1218249 -2.0561112 -2.2019297 -0.0839278 0.0454702 0.3106907
external PRESSURE = -2.1266219 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
-----------------------------------------------------------------------------------------------
0.223E+02 0.151E+03 -.650E+02 -.199E+02 -.150E+03 0.613E+02 -.217E+01 -.145E+01 0.377E+01 -.659E-02 0.105E-01 0.338E-02
-.170E+02 -.348E+02 0.128E+03 0.177E+02 0.355E+02 -.129E+03 -.807E+00 -.695E+00 0.280E+00 -.558E-02 -.352E-02 0.505E-02
0.410E+02 -.252E+03 0.431E+02 -.410E+02 0.253E+03 -.424E+02 -.675E-01 -.566E+00 -.684E+00 -.336E-02 -.289E-02 0.360E-02
-.101E+03 -.210E+03 -.121E+03 0.102E+03 0.210E+03 0.121E+03 -.492E+00 -.298E-01 -.539E+00 -.164E-02 -.198E-02 0.390E-02
-.247E+03 -.233E+02 -.769E+02 0.248E+03 0.232E+02 0.779E+02 -.457E+00 0.153E+00 -.966E+00 -.319E-03 -.175E-02 0.411E-02
-.216E+03 0.717E+02 0.134E+03 0.217E+03 -.719E+02 -.134E+03 -.793E+00 0.244E+00 -.592E+00 -.193E-02 -.295E-02 0.419E-02
0.384E+02 -.183E+02 0.257E+03 -.380E+02 0.181E+02 -.258E+03 -.397E+00 0.189E+00 0.313E+00 -.671E-02 -.322E-02 0.446E-02
-.128E+02 -.824E+02 0.602E+02 0.140E+02 0.856E+02 -.643E+02 -.122E+01 -.322E+01 0.412E+01 -.399E-03 0.431E-03 -.111E-04
0.614E+02 -.725E+02 -.150E+02 -.663E+02 0.742E+02 0.168E+02 0.492E+01 -.177E+01 -.182E+01 -.883E-03 -.465E-03 0.587E-03
-.473E+02 -.862E+02 -.111E+02 0.501E+02 0.911E+02 0.108E+02 -.274E+01 -.480E+01 0.294E+00 0.163E-03 0.292E-03 0.603E-03
0.408E+01 -.392E+02 -.845E+02 -.616E+01 0.389E+02 0.896E+02 0.207E+01 0.226E+00 -.514E+01 -.351E-03 -.438E-03 0.636E-03
-.955E+02 -.210E+02 -.327E+01 0.101E+03 0.224E+02 0.280E+01 -.533E+01 -.140E+01 0.448E+00 0.536E-03 -.224E-03 0.592E-03
-.520E+02 0.337E+02 -.643E+02 0.517E+02 -.373E+02 0.686E+02 0.332E+00 0.364E+01 -.431E+01 -.269E-03 -.514E-03 0.764E-03
-.555E+02 0.771E+02 0.283E+02 0.567E+02 -.825E+02 -.287E+02 -.115E+01 0.539E+01 0.412E+00 -.244E-04 -.845E-03 0.623E-03
-.656E+02 -.209E+02 0.760E+02 0.679E+02 0.231E+02 -.803E+02 -.229E+01 -.224E+01 0.428E+01 0.660E-03 0.432E-05 -.322E-03
-.252E+02 -.412E+02 0.837E+02 0.279E+02 0.444E+02 -.871E+02 -.269E+01 -.316E+01 0.343E+01 -.265E-03 0.499E-03 -.787E-03
0.643E+02 -.311E+02 0.528E+02 -.695E+02 0.327E+02 -.531E+02 0.514E+01 -.164E+01 0.286E+00 -.146E-02 -.369E-03 0.297E-03
-.306E+01 0.591E+02 0.723E+02 0.334E+01 -.643E+02 -.743E+02 -.309E+00 0.517E+01 0.201E+01 -.933E-03 -.615E-03 0.185E-03
0.962E+02 0.473E+02 0.482E+02 -.103E+03 -.461E+02 -.515E+02 0.711E+01 -.118E+01 0.327E+01 -.943E-03 0.859E-03 -.442E-03
0.753E+02 0.418E+02 -.103E+03 -.784E+02 -.463E+02 0.109E+03 0.311E+01 0.461E+01 -.579E+01 0.378E-03 0.961E-03 -.516E-03
0.215E+02 0.782E+02 -.107E+03 -.248E+02 -.832E+02 0.112E+03 0.341E+01 0.498E+01 -.533E+01 0.143E-03 -.198E-03 0.550E-03
0.889E+01 -.439E+02 0.967E+02 -.587E+01 0.480E+02 -.103E+03 -.313E+01 -.401E+01 0.648E+01 -.961E-03 -.241E-03 0.416E-03
0.479E+02 -.454E+02 -.441E+02 -.463E+02 0.492E+02 0.504E+02 -.160E+01 -.380E+01 -.634E+01 -.673E-04 0.342E-03 -.215E-03
0.780E+02 0.471E+03 0.707E+02 -.534E+02 -.500E+03 -.621E+02 -.246E+02 0.282E+02 -.864E+01 0.431E-02 0.840E-02 -.491E-02
0.322E+03 -.212E+03 -.230E+03 -.323E+03 0.246E+03 0.214E+03 0.865E+00 -.331E+02 0.162E+02 0.105E-01 0.197E-01 -.184E-01
-.230E+03 0.129E+03 -.376E+03 0.262E+03 -.109E+03 0.371E+03 -.318E+02 -.205E+02 0.582E+01 0.612E-02 0.627E-03 0.380E-03
0.317E+03 0.682E+02 0.140E+03 -.342E+03 -.106E+03 -.139E+03 0.254E+02 0.374E+02 -.967E+00 0.165E-03 -.345E-02 -.697E-02
-----------------------------------------------------------------------------------------------
0.297E+02 -.657E+01 -.103E+02 0.000E+00 0.142E-13 0.000E+00 -.297E+02 0.653E+01 0.103E+02 -.970E-02 0.190E-01 0.177E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.60836 7.45275 8.04622 0.166200 0.067083 0.081324
8.70361 8.74681 6.59253 -0.029334 -0.038306 0.053862
8.69858 10.19062 7.12602 -0.029836 -0.001152 0.019930
9.81050 10.25775 8.19621 0.000607 -0.016759 0.011629
10.73607 9.03478 7.93194 -0.030878 -0.005762 0.000529
10.19944 8.38657 6.64487 -0.015257 0.005227 0.023248
8.09386 8.59936 5.20250 -0.052033 0.013760 0.026354
8.95768 10.84244 6.26992 0.000940 0.004036 -0.002460
7.71592 10.52917 7.48830 0.024348 0.021379 0.012761
10.35389 11.20999 8.12770 0.009101 0.014436 0.019069
9.38926 10.20715 9.21111 -0.009947 -0.005895 -0.004975
11.79207 9.31879 7.83203 0.018210 0.018855 -0.013704
10.66845 8.32342 8.76715 0.013734 0.012974 0.004097
10.41292 7.30982 6.56746 -0.001901 -0.006254 0.019815
10.66186 8.86158 5.75709 -0.005027 -0.007814 -0.000719
8.65413 9.25196 4.50730 -0.017999 -0.030492 0.006102
7.04194 8.92415 5.16297 0.005486 -0.006550 0.003290
8.15556 7.57206 4.81671 -0.031092 -0.031585 0.017136
6.03949 5.83815 7.09201 0.050326 0.018345 -0.021485
5.59966 7.78138 9.54645 0.018150 0.105594 -0.004014
8.32808 6.50206 10.26755 0.064934 -0.022069 -0.059437
5.07144 7.94862 5.84183 -0.118788 0.067100 -0.060111
4.92127 7.97629 7.40239 0.004787 -0.049699 -0.054045
6.92097 5.66533 7.49500 -0.022785 -0.019374 -0.002749
5.96015 8.36292 8.84902 0.000393 0.029812 -0.109577
8.76677 7.10657 9.63965 -0.034542 -0.087347 0.012799
4.68751 7.45533 6.58602 0.022200 -0.049545 0.021331
-----------------------------------------------------------------------------------
total drift: 0.004701 -0.017590 -0.005006
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -144.7122326986 eV
energy without entropy= -144.7242479588 energy(sigma->0) = -144.71623779
d Force = 0.4443157E-02[ 0.414E-02, 0.475E-02] d Energy = 0.4438234E-02 0.492E-05
d Force =-0.2320386E+01[-0.231E+01,-0.233E+01] d Ewald =-0.2320378E+01-0.822E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.653E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 8.8482
eigenvalue spectrum of G is 61.2637 27.0108 15.1247 15.1247 2.7071 2.7071 2.0990 0.7636 1.1386 1.1386
0.8499 0.8499 0.7755 0.5847 0.5847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 1) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.4397125E-02 (-0.4658925E+00)
number of electron 78.0000011 magnetization
augmentation part 10.9145502 magnetization
free energy = -0.144716621397E+03 energy without entropy= -0.144728701747E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 2) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.8603499E-02 (-0.1077971E-01)
number of electron 78.0000011 magnetization
augmentation part 10.9151583 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9797
0.9797
free energy = -0.144725224896E+03 energy without entropy= -0.144737092729E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 3) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) : 0.2006681E-03 (-0.3126230E-03)
number of electron 78.0000011 magnetization
augmentation part 10.9134474 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4809
1.0269 1.9349
free energy = -0.144725024228E+03 energy without entropy= -0.144736913192E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 4) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.5109668E-03 (-0.1638550E-03)
number of electron 78.0000011 magnetization
augmentation part 10.9121706 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4421
2.2521 1.0372 1.0372
free energy = -0.144725535195E+03 energy without entropy= -0.144737430302E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 5) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.6281151E-04 (-0.3316026E-04)
number of electron 78.0000011 magnetization
augmentation part 10.9129319 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3390
2.3459 1.1363 1.1363 0.7374
free energy = -0.144725598006E+03 energy without entropy= -0.144737438784E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 6) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.1984729E-04 (-0.4116270E-05)
number of electron 78.0000011 magnetization
augmentation part 10.9130104 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3790
2.3703 1.1384 1.1384 1.1239 1.1239
free energy = -0.144725617853E+03 energy without entropy= -0.144737455228E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 7) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.2768769E-04 (-0.1427765E-05)
number of electron 78.0000011 magnetization
augmentation part 10.9129758 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3724
2.5420 1.8365 1.0562 1.0562 1.0191 0.7245
free energy = -0.144725645541E+03 energy without entropy= -0.144737492762E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 8) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.2762848E-04 (-0.4996635E-06)
number of electron 78.0000011 magnetization
augmentation part 10.9129371 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3703
2.6137 2.0144 0.9844 1.0093 1.0093 0.9805 0.9805
free energy = -0.144725673170E+03 energy without entropy= -0.144737515398E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 9) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.2704599E-04 (-0.3352027E-06)
number of electron 78.0000011 magnetization
augmentation part 10.9129344 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4528
2.7359 2.3233 1.3407 1.3407 1.0424 1.0424 0.8986 0.8986
free energy = -0.144725700215E+03 energy without entropy= -0.144737535244E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 10) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.4875402E-04 (-0.2924733E-06)
number of electron 78.0000011 magnetization
augmentation part 10.9129321 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5360
3.4074 2.5047 1.5889 1.0291 1.0291 1.3640 0.8831 1.0089 1.0089
free energy = -0.144725748970E+03 energy without entropy= -0.144737582241E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 11) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.2600458E-04 (-0.1449763E-06)
number of electron 78.0000011 magnetization
augmentation part 10.9129260 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6223
4.3087 2.5151 1.9215 1.2996 1.2996 1.0479 1.0479 0.9589 0.9120 0.9120
free energy = -0.144725774974E+03 energy without entropy= -0.144737606834E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 12) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.1813146E-04 (-0.8333659E-07)
number of electron 78.0000011 magnetization
augmentation part 10.9129111 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7384
5.4151 2.5775 2.3233 1.4613 1.4613 1.0314 1.0314 1.0171 1.0171 0.8934
0.8934
free energy = -0.144725793106E+03 energy without entropy= -0.144737624894E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 13) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.1142874E-04 (-0.4983520E-07)
number of electron 78.0000011 magnetization
augmentation part 10.9129186 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7855
6.4081 2.7440 2.4025 1.7026 1.0390 1.0390 1.2125 1.1099 1.1099 0.9002
0.9002 0.8583
free energy = -0.144725804534E+03 energy without entropy= -0.144737636819E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 14) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.4541427E-05 (-0.1803505E-07)
number of electron 78.0000011 magnetization
augmentation part 10.9129186 magnetization
free energy = -0.144725809076E+03 energy without entropy= -0.144737641477E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-111.2229 2 -59.2986 3 -58.5264 4 -58.2167 5 -58.1136
6 -58.5234 7 -58.6610 8 -41.6441 9 -41.6662 10 -41.3751
11 -41.2774 12 -41.3277 13 -41.0935 14 -41.6767 15 -41.6376
16 -41.8733 17 -42.0206 18 -41.8776 19 -43.3735 20 -44.2248
21 -44.0270 22 -44.2776 23 -43.4285 24 -79.4496 25 -79.9316
26 -79.7167 27 -80.1384
E-fermi : -5.9902 XC(G=0): -0.9663 alpha+bet : -0.5049
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.1538 2.00000
2 -26.1214 2.00000
3 -25.7217 2.00000
4 -25.6394 2.00000
5 -25.6180 2.00000
6 -24.7591 2.00000
7 -23.8230 2.00000
8 -23.1285 2.00000
9 -22.8135 2.00000
10 -20.9095 2.00000
11 -18.4874 2.00000
12 -17.5000 2.00000
13 -16.1453 2.00000
14 -13.7563 2.00000
15 -13.5862 2.00000
16 -12.6479 2.00000
17 -12.4801 2.00000
18 -11.4985 2.00000
19 -11.3762 2.00000
20 -11.1169 2.00000
21 -10.6844 2.00000
22 -10.3224 2.00000
23 -10.3150 2.00000
24 -9.8789 2.00000
25 -9.3623 2.00000
26 -8.9221 2.00000
27 -8.7911 2.00000
28 -8.2430 2.00000
29 -8.1961 2.00000
30 -7.9751 2.00000
31 -7.8475 2.00000
32 -7.7710 2.00000
33 -7.4829 2.00000
34 -7.1861 2.00000
35 -7.0478 2.00000
36 -6.7366 2.00000
37 -6.6308 2.00006
38 -6.5554 2.00048
39 -6.1583 1.99946
40 -1.9457 -0.00000
41 -0.5773 0.00000
42 -0.3471 0.00000
43 -0.2231 0.00000
44 0.0778 0.00000
45 0.4076 0.00000
46 0.4705 0.00000
47 0.4898 0.00000
48 0.5967 0.00000
49 0.7314 0.00000
50 0.7757 0.00000
51 0.8683 0.00000
52 0.9369 0.00000
53 1.1409 0.00000
54 1.1917 0.00000
55 1.2310 0.00000
56 1.2499 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-25.249 -0.011 -0.039 -0.013 -0.010 7.682 0.005 0.018
-0.011 -25.227 -0.009 0.033 0.010 0.005 7.671 0.004
-0.039 -0.009 -25.237 0.002 0.011 0.018 0.004 7.676
-0.013 0.033 0.002 -25.243 -0.008 0.006 -0.016 -0.001
-0.010 0.010 0.011 -0.008 -25.254 0.004 -0.005 -0.005
7.682 0.005 0.018 0.006 0.004 2.366 -0.002 -0.008
0.005 7.671 0.004 -0.016 -0.005 -0.002 2.371 -0.002
0.018 0.004 7.676 -0.001 -0.005 -0.008 -0.002 2.370
0.006 -0.016 -0.001 7.679 0.004 -0.003 0.007 -0.001
0.004 -0.005 -0.005 0.004 7.684 -0.001 0.003 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 7.73819 7.73819 7.73819
Ewald 2819.76511 1292.96838 1460.18758 824.19103 -229.90518 342.20028
Hartree 4095.73389 2732.71710 2770.72092 706.07172 -177.01022 274.90105
E(xc) -330.43526 -330.65502 -330.12806 0.28287 -0.24239 0.17882
Local -7859.64745 -4970.77104 -5152.54143 -1513.67385 382.27783 -626.71654
n-local -102.59876 -102.51373 -100.87500 1.90364 -0.19805 0.83570
augment 208.99751 208.78297 206.96968 -1.69667 2.05679 0.71751
Kinetic 1156.10699 1157.43220 1133.32125 -17.20411 23.03111 8.43071
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.3397711 -4.3009534 -4.6068697 -0.1253631 0.0098940 0.5475422
in kB -2.0601727 -2.0417452 -2.1869695 -0.0595123 0.0046969 0.2599288
external PRESSURE = -2.0962958 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
-----------------------------------------------------------------------------------------------
0.235E+02 0.155E+03 -.702E+02 -.212E+02 -.153E+03 0.663E+02 -.217E+01 -.155E+01 0.392E+01 0.343E-03 0.128E-03 -.451E-03
-.179E+02 -.362E+02 0.130E+03 0.187E+02 0.368E+02 -.130E+03 -.780E+00 -.681E+00 0.254E+00 0.862E-04 -.370E-04 -.169E-03
0.408E+02 -.253E+03 0.435E+02 -.407E+02 0.253E+03 -.428E+02 -.483E-01 -.582E+00 -.654E+00 -.536E-05 -.141E-04 -.164E-03
-.101E+03 -.211E+03 -.121E+03 0.102E+03 0.211E+03 0.121E+03 -.495E+00 -.301E-01 -.507E+00 0.591E-04 0.190E-04 -.996E-04
-.248E+03 -.238E+02 -.767E+02 0.248E+03 0.237E+02 0.776E+02 -.458E+00 0.160E+00 -.955E+00 0.315E-04 -.782E-05 -.173E-03
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0.383E+02 -.186E+02 0.258E+03 -.380E+02 0.184E+02 -.258E+03 -.395E+00 0.188E+00 0.336E+00 0.661E-04 0.383E-06 -.353E-04
-.128E+02 -.824E+02 0.604E+02 0.141E+02 0.857E+02 -.645E+02 -.122E+01 -.323E+01 0.413E+01 -.400E-05 -.163E-04 -.214E-04
0.614E+02 -.727E+02 -.150E+02 -.663E+02 0.744E+02 0.169E+02 0.493E+01 -.177E+01 -.183E+01 -.204E-04 0.134E-04 -.215E-04
-.473E+02 -.863E+02 -.111E+02 0.500E+02 0.911E+02 0.108E+02 -.273E+01 -.480E+01 0.288E+00 0.737E-05 0.478E-05 -.144E-04
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-.522E+02 0.335E+02 -.644E+02 0.519E+02 -.371E+02 0.687E+02 0.323E+00 0.364E+01 -.432E+01 0.111E-04 0.274E-05 -.288E-04
-.557E+02 0.772E+02 0.282E+02 0.568E+02 -.826E+02 -.286E+02 -.114E+01 0.538E+01 0.392E+00 -.930E-05 0.394E-04 -.197E-04
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-.251E+02 -.411E+02 0.839E+02 0.278E+02 0.442E+02 -.874E+02 -.269E+01 -.315E+01 0.345E+01 -.946E-05 -.158E-04 0.175E-04
0.644E+02 -.313E+02 0.528E+02 -.696E+02 0.329E+02 -.531E+02 0.515E+01 -.165E+01 0.266E+00 0.225E-04 0.229E-05 -.150E-04
-.286E+01 0.592E+02 0.724E+02 0.312E+01 -.644E+02 -.744E+02 -.289E+00 0.518E+01 0.199E+01 0.649E-05 0.212E-04 -.112E-05
0.960E+02 0.471E+02 0.486E+02 -.103E+03 -.459E+02 -.519E+02 0.711E+01 -.121E+01 0.330E+01 -.807E-04 0.425E-04 -.444E-04
0.749E+02 0.405E+02 -.104E+03 -.779E+02 -.449E+02 0.110E+03 0.306E+01 0.452E+01 -.586E+01 -.108E-04 -.114E-05 -.148E-04
0.209E+02 0.791E+02 -.107E+03 -.243E+02 -.842E+02 0.112E+03 0.338E+01 0.507E+01 -.535E+01 0.161E-04 0.138E-04 -.196E-04
0.112E+02 -.447E+02 0.966E+02 -.854E+01 0.488E+02 -.103E+03 -.286E+01 -.407E+01 0.645E+01 0.119E-04 0.334E-05 -.926E-05
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0.787E+02 0.471E+03 0.709E+02 -.542E+02 -.500E+03 -.622E+02 -.245E+02 0.283E+02 -.866E+01 -.149E-03 0.265E-03 -.144E-03
0.323E+03 -.213E+03 -.228E+03 -.325E+03 0.246E+03 0.211E+03 0.110E+01 -.328E+02 0.169E+02 -.903E-04 0.157E-04 -.106E-03
-.230E+03 0.130E+03 -.377E+03 0.262E+03 -.109E+03 0.371E+03 -.316E+02 -.208E+02 0.579E+01 0.297E-04 0.158E-04 -.226E-03
0.315E+03 0.701E+02 0.139E+03 -.340E+03 -.108E+03 -.138E+03 0.242E+02 0.380E+02 -.133E+01 0.159E-04 -.166E-03 -.181E-04
-----------------------------------------------------------------------------------------------
0.301E+02 -.714E+01 -.107E+02 -.568E-13 0.455E-12 -.284E-13 -.301E+02 0.711E+01 0.107E+02 0.265E-03 0.358E-03 -.193E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.61751 7.45529 8.04684 0.062005 0.002245 0.068585
8.70169 8.74449 6.59841 0.000935 0.004157 -0.027137
8.69714 10.19002 7.12850 -0.009684 -0.023727 0.040609
9.80965 10.25740 8.19828 -0.009434 -0.014998 0.032825
10.73587 9.03487 7.93388 -0.035310 0.002173 -0.000240
10.19816 8.38494 6.64786 -0.014925 -0.008092 0.043723
8.08790 8.59515 5.20846 -0.039006 0.018407 0.068595
8.95588 10.84073 6.27256 0.006511 0.013837 -0.023514
7.71548 10.52886 7.49183 0.010595 0.023887 0.015821
10.35256 11.21000 8.13106 0.009060 0.015160 0.016549
9.38790 10.20610 9.21368 -0.001258 -0.004915 -0.022100
11.79127 9.31997 7.83248 0.023877 0.019421 -0.014841
10.66995 8.32467 8.77027 0.015829 0.012946 -0.000600
10.41075 7.30748 6.57445 -0.000698 -0.000732 0.014629
10.66070 8.85648 5.75923 -0.000425 0.002891 -0.015264
8.64588 9.24448 4.50954 -0.001578 -0.017167 -0.000269
7.03673 8.92129 5.17275 -0.006985 -0.004489 0.003330
8.14577 7.56700 4.82595 -0.028802 -0.047938 0.009778
6.04569 5.84640 7.08341 0.024150 0.033921 -0.033205
5.60986 7.80122 9.54382 0.019741 0.128697 -0.028206
8.34329 6.49541 10.26296 0.022690 -0.076296 -0.008018
5.04789 7.95370 5.82736 -0.173102 -0.024051 0.063756
4.92572 7.97480 7.39240 -0.001551 -0.070515 -0.067797
6.92466 5.67075 7.48918 0.028209 -0.011481 0.025676
5.96575 8.37251 8.83482 0.004488 0.002777 -0.071453
8.77431 7.10532 9.63786 0.011454 -0.037353 -0.010087
4.69149 7.44650 6.58009 0.083213 0.061235 -0.081146
-----------------------------------------------------------------------------------
total drift: -0.003935 -0.024468 -0.005197
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -144.7258090757 eV
energy without entropy= -144.7376414768 energy(sigma->0) = -144.72975321
d Force = 0.1347446E-01[ 0.119E-01, 0.151E-01] d Energy = 0.1357638E-01-0.102E-03
d Force =-0.1011290E+02[-0.100E+02,-0.102E+02] d Ewald =-0.1011264E+02-0.267E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.619E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 7.9425
eigenvalue spectrum of G is 41.5180 23.0342 18.6500 18.6500 4.2187 4.2187 3.1951 0.7075 1.0535 1.0535
0.5485 0.5485 0.3316 0.7052 0.7052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 1) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.4800510E-02 (-0.1441532E+00)
number of electron 78.0000014 magnetization
augmentation part 10.9135595 magnetization
free energy = -0.144730605045E+03 energy without entropy= -0.144742418371E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 2) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.2346431E-02 (-0.3119359E-02)
number of electron 78.0000014 magnetization
augmentation part 10.9140858 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0631
1.0631
free energy = -0.144732951476E+03 energy without entropy= -0.144744712662E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 3) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.5983473E-04 (-0.7563198E-04)
number of electron 78.0000014 magnetization
augmentation part 10.9136026 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6096
0.9734 2.2458
free energy = -0.144733011311E+03 energy without entropy= -0.144744782321E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 4) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.2275004E-03 (-0.5360669E-04)
number of electron 78.0000014 magnetization
augmentation part 10.9129681 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4811
2.3140 1.0647 1.0647
free energy = -0.144733238811E+03 energy without entropy= -0.144745008432E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 5) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.3439013E-05 (-0.1258649E-04)
number of electron 78.0000014 magnetization
augmentation part 10.9134819 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3382
2.4009 1.1030 1.1030 0.7457
free energy = -0.144733242250E+03 energy without entropy= -0.144744994454E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 6) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.4147718E-05 (-0.1120389E-05)
number of electron 78.0000014 magnetization
augmentation part 10.9134819 magnetization
free energy = -0.144733246398E+03 energy without entropy= -0.144744999825E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-111.2161 2 -59.2869 3 -58.5191 4 -58.2104 5 -58.1079
6 -58.5170 7 -58.6563 8 -41.6325 9 -41.6496 10 -41.3691
11 -41.2872 12 -41.3208 13 -41.0932 14 -41.6649 15 -41.6323
16 -41.8632 17 -42.0117 18 -41.8523 19 -43.3566 20 -44.2273
21 -44.0177 22 -44.2993 23 -43.4473 24 -79.4431 25 -79.9347
26 -79.7247 27 -80.1466
E-fermi : -5.9796 XC(G=0): -0.9711 alpha+bet : -0.5049
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.1495 2.00000
2 -26.1147 2.00000
3 -25.7183 2.00000
4 -25.6324 2.00000
5 -25.6111 2.00000
6 -24.7759 2.00000
7 -23.8197 2.00000
8 -23.1285 2.00000
9 -22.8061 2.00000
10 -20.9012 2.00000
11 -18.4845 2.00000
12 -17.4924 2.00000
13 -16.1373 2.00000
14 -13.7512 2.00000
15 -13.5769 2.00000
16 -12.6750 2.00000
17 -12.4776 2.00000
18 -11.4938 2.00000
19 -11.3732 2.00000
20 -11.1206 2.00000
21 -10.6810 2.00000
22 -10.3190 2.00000
23 -10.3064 2.00000
24 -9.8688 2.00000
25 -9.3615 2.00000
26 -8.9180 2.00000
27 -8.7816 2.00000
28 -8.2441 2.00000
29 -8.1834 2.00000
30 -7.9676 2.00000
31 -7.8470 2.00000
32 -7.7636 2.00000
33 -7.4872 2.00000
34 -7.1862 2.00000
35 -7.0429 2.00000
36 -6.7420 2.00000
37 -6.6278 2.00005
38 -6.5627 2.00030
39 -6.1479 1.99966
40 -1.9443 -0.00000
41 -0.5792 0.00000
42 -0.3452 0.00000
43 -0.2171 0.00000
44 0.0788 0.00000
45 0.4012 0.00000
46 0.4698 0.00000
47 0.4868 0.00000
48 0.6028 0.00000
49 0.7320 0.00000
50 0.7795 0.00000
51 0.8611 0.00000
52 0.9202 0.00000
53 1.1392 0.00000
54 1.1845 0.00000
55 1.2319 0.00000
56 1.2407 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-25.243 -0.011 -0.038 -0.012 -0.010 7.679 0.005 0.018
-0.011 -25.222 -0.009 0.033 0.009 0.005 7.668 0.004
-0.038 -0.009 -25.232 0.002 0.011 0.018 0.004 7.673
-0.012 0.033 0.002 -25.237 -0.008 0.005 -0.015 -0.001
-0.010 0.009 0.011 -0.008 -25.249 0.004 -0.004 -0.005
7.679 0.005 0.018 0.005 0.004 2.367 -0.002 -0.008
0.005 7.668 0.004 -0.015 -0.004 -0.002 2.372 -0.002
0.018 0.004 7.673 -0.001 -0.005 -0.008 -0.002 2.371
0.005 -0.015 -0.001 7.676 0.004 -0.003 0.007 -0.001
0.004 -0.004 -0.005 0.004 7.681 -0.001 0.003 0.002
0.003 -0.002 0.001 -0.001 -0.000 -0.003 -0.002 -0.001
-0.008 0.005 -0.002 0.003 0.002 0.006 0.001 0.001
-0.003 0.004 0.000 -0.000 0.001 0.002 0.001 -0.001
-0.000 -0.001 0.005 -0.002 0.000 0.003 -0.001 -0.001
-0.001 -0.000 0.002 0.004 -0.003 -0.001 0.003 -0.002
-0.005 0.005 0.001 -0.001 0.002 0.003 0.002 -0.002
-0.001 -0.001 0.008 -0.003 0.001 0.005 -0.002 -0.002
-0.001 -0.001 0.004 0.007 -0.004 -0.002 0.005 -0.004
total augmentation occupancy for first ion, spin component: 1
2.003 0.000 -0.001 -0.000 -0.001 0.015 -0.001 -0.003 -0.001 -0.006 0.006 0.005 -0.036 -0.105 0.049 0.024
0.000 2.002 -0.001 0.000 0.000 -0.001 0.014 -0.005 0.001 -0.001 -0.005 -0.002 -0.114 0.026 -0.106 0.067
-0.001 -0.001 2.002 0.000 0.000 -0.003 -0.005 0.011 0.004 0.002 0.003 0.001 0.022 -0.002 0.073 -0.014
-0.000 0.000 0.000 2.003 -0.000 -0.001 0.001 0.004 0.018 -0.001 -0.002 0.000 -0.107 0.114 0.030 0.065
-0.001 0.000 0.000 -0.000 2.002 -0.006 -0.001 0.002 -0.001 0.011 -0.000 -0.001 0.060 0.072 0.025 -0.039
0.015 -0.001 -0.003 -0.001 -0.006 0.103 -0.006 -0.004 0.006 -0.045 0.047 -0.003 -0.206 -0.295 0.097 0.075
-0.001 0.014 -0.005 0.001 -0.001 -0.006 0.094 -0.017 0.004 -0.020 -0.037 0.006 -0.180 0.003 -0.299 0.053
-0.003 -0.005 0.011 0.004 0.002 -0.004 -0.017 0.070 0.030 0.013 0.010 -0.003 0.101 0.158 0.270 -0.031
-0.001 0.001 0.004 0.018 -0.001 0.006 0.004 0.030 0.116 0.003 -0.014 0.006 -0.316 0.255 0.261 0.091
-0.006 -0.001 0.002 -0.001 0.011 -0.045 -0.020 0.013 0.003 0.080 -0.007 0.000 0.250 0.218 0.001 -0.086
0.006 -0.005 0.003 -0.002 -0.000 0.047 -0.037 0.010 -0.014 -0.007 1.712 0.086 -0.001 -0.052 0.050 0.033
0.005 -0.002 0.001 0.000 -0.001 -0.003 0.006 -0.003 0.006 0.000 0.086 0.013 -0.037 0.052 -0.022 0.013
-0.036 -0.114 0.022 -0.107 0.060 -0.206 -0.180 0.101 -0.316 0.250 -0.001 -0.037 3.733 -0.053 0.253 -1.204
-0.105 0.026 -0.002 0.114 0.072 -0.295 0.003 0.158 0.255 0.218 -0.052 0.052 -0.053 3.659 0.106 -0.027
0.049 -0.106 0.073 0.030 0.025 0.097 -0.299 0.270 0.261 0.001 0.050 -0.022 0.253 0.106 3.610 -0.050
0.024 0.067 -0.014 0.065 -0.039 0.075 0.053 -0.031 0.091 -0.086 0.033 0.013 -1.204 -0.027 -0.050 0.417
0.064 -0.015 0.000 -0.069 -0.044 0.091 0.003 -0.051 -0.081 -0.073 -0.027 -0.018 -0.027 -1.138 -0.088 0.020
-0.030 0.064 -0.045 -0.021 -0.015 -0.034 0.090 -0.087 -0.092 -0.006 0.003 0.007 -0.050 -0.087 -1.176 0.012
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.73819 7.73819 7.73819
Ewald 2819.47622 1296.04529 1459.50236 821.19141 -225.93811 349.32608
Hartree 4097.02816 2735.68993 2768.89506 704.92189 -173.62465 279.07077
E(xc) -330.44315 -330.65058 -330.12172 0.27491 -0.24224 0.18925
Local -7861.32956 -4976.75616 -5149.40193 -1509.91760 374.81771 -637.41357
n-local -102.56937 -102.51428 -100.91218 1.85552 -0.13777 0.91106
augment 209.04091 208.77748 206.94276 -1.66541 2.05605 0.67117
Kinetic 1156.68067 1157.29197 1132.87420 -16.78841 23.05052 7.79380
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.3779295 -4.3781604 -4.4832716 -0.1276947 -0.0184856 0.5485645
in kB -2.0782872 -2.0783968 -2.1282952 -0.0606191 -0.0087755 0.2604141
external PRESSURE = -2.0949931 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
-----------------------------------------------------------------------------------------------
0.243E+02 0.156E+03 -.731E+02 -.220E+02 -.155E+03 0.691E+02 -.223E+01 -.159E+01 0.401E+01 -.208E-02 -.187E-02 0.504E-02
-.185E+02 -.363E+02 0.130E+03 0.193E+02 0.370E+02 -.130E+03 -.782E+00 -.675E+00 0.278E+00 -.403E-02 -.292E-02 0.312E-02
0.405E+02 -.253E+03 0.437E+02 -.405E+02 0.253E+03 -.430E+02 -.640E-01 -.553E+00 -.652E+00 -.184E-02 -.241E-02 0.311E-02
-.101E+03 -.211E+03 -.121E+03 0.102E+03 0.211E+03 0.121E+03 -.479E+00 -.293E-01 -.536E+00 -.110E-02 -.174E-02 0.436E-02
-.248E+03 -.241E+02 -.765E+02 0.248E+03 0.239E+02 0.775E+02 -.447E+00 0.170E+00 -.958E+00 -.114E-03 -.187E-02 0.368E-02
-.217E+03 0.712E+02 0.135E+03 0.218E+03 -.714E+02 -.134E+03 -.781E+00 0.199E+00 -.553E+00 -.520E-03 -.191E-02 0.344E-02
0.384E+02 -.187E+02 0.258E+03 -.381E+02 0.185E+02 -.258E+03 -.398E+00 0.151E+00 0.293E+00 -.699E-02 -.216E-02 0.449E-02
-.128E+02 -.825E+02 0.603E+02 0.140E+02 0.857E+02 -.645E+02 -.121E+01 -.323E+01 0.412E+01 -.242E-03 0.388E-03 -.750E-04
0.614E+02 -.726E+02 -.151E+02 -.662E+02 0.744E+02 0.169E+02 0.491E+01 -.176E+01 -.183E+01 -.944E-03 -.230E-03 0.666E-03
-.473E+02 -.863E+02 -.111E+02 0.500E+02 0.911E+02 0.109E+02 -.273E+01 -.480E+01 0.287E+00 0.126E-03 0.198E-03 0.688E-03
0.411E+01 -.392E+02 -.847E+02 -.621E+01 0.390E+02 0.898E+02 0.208E+01 0.235E+00 -.515E+01 -.239E-03 -.419E-03 0.702E-03
-.955E+02 -.212E+02 -.310E+01 0.101E+03 0.226E+02 0.263E+01 -.532E+01 -.141E+01 0.458E+00 0.491E-03 -.283E-03 0.574E-03
-.523E+02 0.334E+02 -.645E+02 0.520E+02 -.371E+02 0.688E+02 0.321E+00 0.364E+01 -.433E+01 -.237E-03 -.628E-03 0.908E-03
-.557E+02 0.772E+02 0.281E+02 0.568E+02 -.825E+02 -.284E+02 -.114E+01 0.538E+01 0.376E+00 0.106E-03 -.653E-03 0.701E-03
-.656E+02 -.206E+02 0.762E+02 0.680E+02 0.228E+02 -.805E+02 -.231E+01 -.221E+01 0.430E+01 0.568E-03 -.145E-03 0.397E-04
-.249E+02 -.409E+02 0.841E+02 0.276E+02 0.440E+02 -.876E+02 -.267E+01 -.313E+01 0.348E+01 -.344E-03 0.523E-03 -.787E-03
0.644E+02 -.314E+02 0.527E+02 -.696E+02 0.330E+02 -.530E+02 0.515E+01 -.165E+01 0.251E+00 -.171E-02 -.431E-03 0.182E-03
-.269E+01 0.592E+02 0.724E+02 0.293E+01 -.643E+02 -.743E+02 -.266E+00 0.516E+01 0.197E+01 -.117E-02 -.835E-03 0.790E-04
0.955E+02 0.469E+02 0.491E+02 -.103E+03 -.456E+02 -.524E+02 0.707E+01 -.124E+01 0.333E+01 0.662E-03 0.185E-03 0.285E-04
0.750E+02 0.393E+02 -.105E+03 -.780E+02 -.436E+02 0.111E+03 0.308E+01 0.443E+01 -.592E+01 -.846E-03 -.758E-03 0.186E-02
0.201E+02 0.797E+02 -.107E+03 -.233E+02 -.849E+02 0.112E+03 0.330E+01 0.511E+01 -.532E+01 0.551E-04 -.706E-03 0.874E-03
0.125E+02 -.450E+02 0.971E+02 -.994E+01 0.491E+02 -.104E+03 -.272E+01 -.411E+01 0.654E+01 -.120E-02 -.208E-03 -.103E-03
0.476E+02 -.460E+02 -.434E+02 -.460E+02 0.498E+02 0.497E+02 -.163E+01 -.388E+01 -.630E+01 -.722E-03 0.307E-03 -.737E-03
0.787E+02 0.471E+03 0.713E+02 -.544E+02 -.500E+03 -.626E+02 -.243E+02 0.284E+02 -.870E+01 0.103E-02 0.298E-02 -.908E-02
0.324E+03 -.214E+03 -.227E+03 -.325E+03 0.247E+03 0.209E+03 0.100E+01 -.325E+02 0.172E+02 0.273E-02 0.149E-01 -.106E-01
-.230E+03 0.130E+03 -.377E+03 0.261E+03 -.109E+03 0.372E+03 -.314E+02 -.211E+02 0.574E+01 0.774E-02 -.212E-03 0.321E-03
0.315E+03 0.710E+02 0.139E+03 -.339E+03 -.109E+03 -.137E+03 0.237E+02 0.383E+02 -.173E+01 0.711E-03 -.228E-02 -.107E-01
-----------------------------------------------------------------------------------------------
0.303E+02 -.731E+01 -.107E+02 0.284E-12 0.142E-13 -.568E-13 -.303E+02 0.729E+01 0.107E+02 -.101E-01 -.322E-02 0.275E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.61789 7.45457 8.04855 0.067010 0.009755 0.028809
8.70250 8.74448 6.59861 0.011411 -0.002136 0.044570
8.69759 10.18927 7.12991 -0.040214 0.008611 0.038338
9.80919 10.25742 8.20054 0.019477 -0.015595 -0.028889
10.73652 9.03539 7.93519 -0.025635 0.024132 -0.009687
10.19900 8.38460 6.64953 -0.018734 -0.032060 0.036016
8.08469 8.59359 5.21313 -0.046670 -0.044726 -0.019242
8.95466 10.84195 6.27428 0.007746 0.003915 -0.011812
7.71505 10.52711 7.49443 0.031667 0.015329 0.004069
10.35202 11.21044 8.13355 0.002405 0.007796 0.018994
9.38729 10.20500 9.21411 -0.017789 -0.006313 0.022593
11.79187 9.32185 7.83320 0.013557 0.015635 -0.014147
10.67154 8.32590 8.77150 0.016752 0.000402 0.010455
10.41092 7.30625 6.57888 -0.004271 0.015796 0.012384
10.66277 8.85327 5.76024 0.001373 0.008001 -0.018206
8.63991 9.23966 4.50821 -0.005543 -0.021383 0.013321
7.03316 8.91960 5.18037 0.001441 -0.001370 0.006165
8.13878 7.56247 4.83153 -0.027102 0.015572 0.034973
6.04887 5.85164 7.07297 0.045169 0.026997 -0.017659
5.60950 7.81860 9.54547 0.022771 0.123829 -0.030057
8.35493 6.48817 10.26086 0.045065 -0.037487 -0.048457
5.03346 7.95100 5.81967 -0.144592 0.011262 0.020085
4.93116 7.97405 7.38589 0.001901 -0.044390 -0.033956
6.92549 5.67189 7.48384 0.006859 -0.003419 0.021854
5.96761 8.37923 8.82930 -0.002038 0.001954 -0.066136
8.77775 7.10631 9.63637 -0.010723 -0.083018 0.050131
4.69532 7.44213 6.57781 0.048707 0.002912 -0.064510
-----------------------------------------------------------------------------------
total drift: -0.006871 -0.024298 -0.008425
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -144.7332463979 eV
energy without entropy= -144.7449998250 energy(sigma->0) = -144.73716421
d Force = 0.7496993E-02[ 0.678E-02, 0.821E-02] d Energy = 0.7437322E-02 0.597E-04
d Force =-0.2102767E+01[-0.205E+01,-0.216E+01] d Ewald =-0.2102793E+01 0.260E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.479E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 9.2909
eigenvalue spectrum of G is 36.7580 36.7580 24.3272 24.3272 4.5829 4.5829 2.6365 0.5260 1.0861 1.0861
0.1321 0.6167 0.6167 0.6637 0.6637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 1) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) : 0.2384298E-02 (-0.1021757E+01)
number of electron 77.9999997 magnetization
augmentation part 10.9142775 magnetization
free energy = -0.144730857952E+03 energy without entropy= -0.144742579720E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 2) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.1872803E-01 (-0.2337815E-01)
number of electron 77.9999997 magnetization
augmentation part 10.9165231 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9858
0.9858
free energy = -0.144749585983E+03 energy without entropy= -0.144761234968E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 3) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) : 0.6299949E-03 (-0.6161123E-03)
number of electron 77.9999997 magnetization
augmentation part 10.9143567 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5639
0.9667 2.1611
free energy = -0.144748955988E+03 energy without entropy= -0.144760617248E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 4) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.1080133E-02 (-0.4527261E-03)
number of electron 77.9999997 magnetization
augmentation part 10.9116624 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4556
2.2712 1.0479 1.0479
free energy = -0.144750036121E+03 energy without entropy= -0.144761697058E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 5) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.4218494E-04 (-0.1024653E-03)
number of electron 77.9999997 magnetization
augmentation part 10.9134220 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3187
2.3591 1.0913 1.0913 0.7332
free energy = -0.144750078306E+03 energy without entropy= -0.144761721336E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 6) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.3821143E-04 (-0.1011371E-04)
number of electron 77.9999997 magnetization
augmentation part 10.9134378 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3963
2.3984 1.3158 1.0425 1.1124 1.1124
free energy = -0.144750116518E+03 energy without entropy= -0.144761760369E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 7) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.7120888E-04 (-0.4316107E-05)
number of electron 77.9999997 magnetization
augmentation part 10.9133588 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3578
2.5485 1.7834 1.0416 1.0416 1.0414 0.6903
free energy = -0.144750187727E+03 energy without entropy= -0.144761834182E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 8) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.5307422E-04 (-0.1102566E-05)
number of electron 77.9999997 magnetization
augmentation part 10.9132893 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3656
2.6207 2.0742 0.9543 1.0058 1.0058 0.9492 0.9492
free energy = -0.144750240801E+03 energy without entropy= -0.144761885549E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 9) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.6548583E-04 (-0.1026395E-05)
number of electron 77.9999997 magnetization
augmentation part 10.9133188 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4175
2.7114 2.2238 1.2726 1.2726 1.0286 1.0286 0.9010 0.9010
free energy = -0.144750306287E+03 energy without entropy= -0.144761948944E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 10) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.9588600E-04 (-0.5985965E-06)
number of electron 77.9999997 magnetization
augmentation part 10.9132836 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5698
3.7646 2.5318 1.7592 0.9903 0.9903 1.1602 1.0288 1.0288 0.8740
free energy = -0.144750402173E+03 energy without entropy= -0.144762044628E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 11) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.7542627E-04 (-0.5640461E-06)
number of electron 77.9999997 magnetization
augmentation part 10.9132704 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6535
4.5214 2.5367 1.9185 1.3708 1.3708 1.0016 1.0016 0.9544 0.9298 0.9298
free energy = -0.144750477599E+03 energy without entropy= -0.144762119421E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 12) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.4245725E-04 (-0.2245520E-06)
number of electron 77.9999997 magnetization
augmentation part 10.9132712 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7648
5.6989 2.6325 2.3050 1.6359 0.9847 0.9847 1.3378 1.0221 1.0221 0.8949
0.8949
free energy = -0.144750520056E+03 energy without entropy= -0.144762161874E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 13) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.2049521E-04 (-0.1073977E-06)
number of electron 77.9999997 magnetization
augmentation part 10.9132634 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8072
6.5496 2.7194 2.3411 1.5566 1.5566 0.9875 0.9875 1.1173 1.1173 0.9354
0.9354 0.8826
free energy = -0.144750540551E+03 energy without entropy= -0.144762182522E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 14) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.1065400E-04 (-0.4680752E-07)
number of electron 77.9999997 magnetization
augmentation part 10.9132702 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9246
7.5852 3.2067 2.4911 2.0811 1.4854 1.4854 0.9827 0.9827 1.0388 1.0388
0.9096 0.8658 0.8658
free energy = -0.144750551205E+03 energy without entropy= -0.144762193232E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 15) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.8048600E-05 (-0.3049728E-07)
number of electron 77.9999997 magnetization
augmentation part 10.9132702 magnetization
free energy = -0.144750559254E+03 energy without entropy= -0.144762201283E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-111.1979 2 -59.2499 3 -58.4934 4 -58.1957 5 -58.0925
6 -58.4972 7 -58.6267 8 -41.6019 9 -41.6342 10 -41.3568
11 -41.2656 12 -41.3058 13 -41.0871 14 -41.6473 15 -41.5918
16 -41.8329 17 -41.9788 18 -41.8347 19 -43.3079 20 -44.2366
21 -44.0431 22 -44.2931 23 -43.4391 24 -79.4200 25 -79.9452
26 -79.7590 27 -80.1513
E-fermi : -5.9494 XC(G=0): -0.9659 alpha+bet : -0.5049
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.1452 2.00000
2 -26.0975 2.00000
3 -25.7110 2.00000
4 -25.6137 2.00000
5 -25.5946 2.00000
6 -24.7730 2.00000
7 -23.8226 2.00000
8 -23.1458 2.00000
9 -22.7851 2.00000
10 -20.8764 2.00000
11 -18.4566 2.00000
12 -17.4738 2.00000
13 -16.1198 2.00000
14 -13.7311 2.00000
15 -13.5584 2.00000
16 -12.6785 2.00000
17 -12.4701 2.00000
18 -11.4778 2.00000
19 -11.3551 2.00000
20 -11.1325 2.00000
21 -10.6714 2.00000
22 -10.3003 2.00000
23 -10.2802 2.00000
24 -9.8490 2.00000
25 -9.3742 2.00000
26 -8.9040 2.00000
27 -8.7579 2.00000
28 -8.2215 2.00000
29 -8.1682 2.00000
30 -7.9548 2.00000
31 -7.8453 2.00000
32 -7.7487 2.00000
33 -7.5047 2.00000
34 -7.1820 2.00000
35 -7.0327 2.00000
36 -6.7472 2.00000
37 -6.6229 2.00002
38 -6.5832 2.00007
39 -6.1177 1.99991
40 -1.9241 -0.00000
41 -0.5629 0.00000
42 -0.3266 0.00000
43 -0.2032 0.00000
44 0.0944 0.00000
45 0.4082 0.00000
46 0.4724 0.00000
47 0.4868 0.00000
48 0.6099 0.00000
49 0.7379 0.00000
50 0.7900 0.00000
51 0.8801 0.00000
52 0.9474 0.00000
53 1.1418 0.00000
54 1.1960 0.00000
55 1.2325 0.00000
56 1.2532 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-25.227 -0.010 -0.037 -0.012 -0.010 7.670 0.004 0.017
-0.010 -25.208 -0.009 0.032 0.009 0.004 7.661 0.004
-0.037 -0.009 -25.218 0.003 0.011 0.017 0.004 7.665
-0.012 0.032 0.003 -25.223 -0.007 0.005 -0.015 -0.001
-0.010 0.009 0.011 -0.007 -25.233 0.004 -0.004 -0.005
7.670 0.004 0.017 0.005 0.004 2.371 -0.002 -0.008
0.004 7.661 0.004 -0.015 -0.004 -0.002 2.376 -0.002
0.017 0.004 7.665 -0.001 -0.005 -0.008 -0.002 2.375
0.005 -0.015 -0.001 7.668 0.003 -0.003 0.007 -0.001
0.004 -0.004 -0.005 0.003 7.672 -0.001 0.003 0.002
0.003 -0.002 0.001 -0.001 -0.000 -0.003 -0.002 -0.000
-0.008 0.005 -0.002 0.002 0.002 0.006 0.001 0.001
-0.003 0.004 0.001 -0.000 0.001 0.002 0.001 -0.001
-0.000 -0.001 0.005 -0.003 0.000 0.003 -0.001 -0.001
-0.001 -0.000 0.002 0.005 -0.003 -0.001 0.003 -0.002
-0.005 0.006 0.001 -0.001 0.002 0.003 0.002 -0.002
-0.001 -0.001 0.009 -0.003 0.001 0.005 -0.001 -0.001
-0.001 -0.001 0.004 0.008 -0.005 -0.002 0.005 -0.004
total augmentation occupancy for first ion, spin component: 1
2.003 0.000 -0.001 -0.000 -0.001 0.015 -0.001 -0.003 -0.001 -0.006 0.006 0.004 -0.035 -0.106 0.052 0.023
0.000 2.003 -0.001 0.000 0.000 -0.001 0.014 -0.005 0.001 -0.001 -0.005 -0.002 -0.118 0.027 -0.107 0.070
-0.001 -0.001 2.003 0.000 0.000 -0.003 -0.005 0.012 0.004 0.002 0.003 0.001 0.019 -0.007 0.073 -0.012
-0.000 0.000 0.000 2.003 -0.000 -0.001 0.001 0.004 0.019 -0.001 -0.002 0.000 -0.108 0.118 0.026 0.065
-0.001 0.000 0.000 -0.000 2.002 -0.006 -0.001 0.002 -0.001 0.011 -0.000 -0.001 0.056 0.072 0.027 -0.037
0.015 -0.001 -0.003 -0.001 -0.006 0.105 -0.006 -0.002 0.006 -0.045 0.046 -0.004 -0.207 -0.297 0.101 0.076
-0.001 0.014 -0.005 0.001 -0.001 -0.006 0.095 -0.018 0.004 -0.020 -0.037 0.006 -0.182 0.001 -0.302 0.053
-0.003 -0.005 0.012 0.004 0.002 -0.002 -0.018 0.071 0.031 0.012 0.010 -0.003 0.094 0.157 0.273 -0.028
-0.001 0.001 0.004 0.019 -0.001 0.006 0.004 0.031 0.116 0.004 -0.012 0.007 -0.319 0.263 0.261 0.092
-0.006 -0.001 0.002 -0.001 0.011 -0.045 -0.020 0.012 0.004 0.080 -0.007 0.001 0.244 0.220 0.003 -0.085
0.006 -0.005 0.003 -0.002 -0.000 0.046 -0.037 0.010 -0.012 -0.007 1.713 0.087 0.005 -0.054 0.055 0.030
0.004 -0.002 0.001 0.000 -0.001 -0.004 0.006 -0.003 0.007 0.001 0.087 0.013 -0.036 0.053 -0.022 0.012
-0.035 -0.118 0.019 -0.108 0.056 -0.207 -0.182 0.094 -0.319 0.244 0.005 -0.036 3.739 -0.053 0.229 -1.206
-0.106 0.027 -0.007 0.118 0.072 -0.297 0.001 0.157 0.263 0.220 -0.054 0.053 -0.053 3.678 0.135 -0.027
0.052 -0.107 0.073 0.026 0.027 0.101 -0.302 0.273 0.261 0.003 0.055 -0.022 0.229 0.135 3.646 -0.040
0.023 0.070 -0.012 0.065 -0.037 0.076 0.053 -0.028 0.092 -0.085 0.030 0.012 -1.206 -0.027 -0.040 0.417
0.065 -0.015 0.004 -0.071 -0.044 0.092 0.004 -0.051 -0.084 -0.073 -0.026 -0.018 -0.027 -1.146 -0.101 0.020
-0.031 0.065 -0.046 -0.019 -0.016 -0.035 0.091 -0.089 -0.092 -0.006 0.001 0.007 -0.041 -0.100 -1.191 0.008
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.73819 7.73819 7.73819
Ewald 2821.84741 1307.86418 1454.98319 814.25213 -220.45984 368.07022
Hartree 4101.95125 2745.65714 2764.33772 702.89820 -168.11736 291.18154
E(xc) -330.47007 -330.64737 -330.12796 0.25403 -0.24599 0.21463
Local -7870.09225 -4997.97496 -5139.58210 -1502.12642 363.54462 -666.91204
n-local -102.39481 -102.47157 -100.86509 1.74486 -0.08659 1.09692
augment 209.12078 208.74904 206.86799 -1.58352 2.07855 0.56363
Kinetic 1158.00938 1156.73129 1132.19399 -15.57895 23.18545 6.21818
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.2901278 -4.3540582 -4.4540753 -0.1396565 -0.1011631 0.4330783
in kB -2.0366061 -2.0669551 -2.1144351 -0.0662976 -0.0480241 0.2055906
external PRESSURE = -2.0726654 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
-----------------------------------------------------------------------------------------------
0.262E+02 0.161E+03 -.812E+02 -.238E+02 -.160E+03 0.769E+02 -.234E+01 -.174E+01 0.427E+01 0.120E-03 0.392E-03 0.226E-03
-.196E+02 -.374E+02 0.131E+03 0.204E+02 0.380E+02 -.131E+03 -.794E+00 -.687E+00 0.285E+00 0.327E-04 0.941E-04 0.129E-04
0.404E+02 -.253E+03 0.441E+02 -.403E+02 0.254E+03 -.434E+02 -.803E-02 -.543E+00 -.669E+00 0.857E-04 -.643E-04 -.405E-04
-.102E+03 -.211E+03 -.121E+03 0.102E+03 0.211E+03 0.121E+03 -.492E+00 -.343E-01 -.483E+00 0.219E-04 -.239E-04 -.100E-03
-.248E+03 -.248E+02 -.761E+02 0.249E+03 0.246E+02 0.771E+02 -.441E+00 0.181E+00 -.958E+00 0.197E-04 0.769E-04 -.467E-04
-.217E+03 0.709E+02 0.136E+03 0.218E+03 -.711E+02 -.135E+03 -.742E+00 0.207E+00 -.566E+00 0.712E-05 0.843E-04 -.408E-04
0.385E+02 -.189E+02 0.258E+03 -.381E+02 0.187E+02 -.259E+03 -.381E+00 0.189E+00 0.318E+00 0.121E-03 0.890E-04 -.305E-04
-.127E+02 -.824E+02 0.605E+02 0.139E+02 0.857E+02 -.646E+02 -.120E+01 -.322E+01 0.412E+01 0.350E-05 -.305E-04 0.134E-04
0.613E+02 -.728E+02 -.151E+02 -.662E+02 0.746E+02 0.170E+02 0.493E+01 -.176E+01 -.185E+01 0.235E-04 -.575E-05 -.144E-04
-.472E+02 -.864E+02 -.113E+02 0.499E+02 0.912E+02 0.110E+02 -.272E+01 -.480E+01 0.275E+00 -.311E-05 -.227E-04 -.103E-04
0.413E+01 -.392E+02 -.847E+02 -.622E+01 0.390E+02 0.898E+02 0.209E+01 0.244E+00 -.512E+01 0.113E-04 0.379E-05 -.396E-04
-.956E+02 -.214E+02 -.288E+01 0.101E+03 0.229E+02 0.240E+01 -.532E+01 -.142E+01 0.473E+00 -.260E-05 0.353E-05 -.152E-04
-.526E+02 0.332E+02 -.645E+02 0.523E+02 -.369E+02 0.689E+02 0.309E+00 0.364E+01 -.434E+01 0.937E-05 0.211E-04 -.298E-04
-.559E+02 0.772E+02 0.279E+02 0.570E+02 -.826E+02 -.282E+02 -.114E+01 0.538E+01 0.348E+00 0.154E-04 -.166E-05 -.155E-04
-.656E+02 -.203E+02 0.763E+02 0.679E+02 0.224E+02 -.806E+02 -.230E+01 -.218E+01 0.429E+01 0.802E-05 0.908E-05 -.105E-04
-.247E+02 -.405E+02 0.844E+02 0.273E+02 0.436E+02 -.879E+02 -.265E+01 -.310E+01 0.351E+01 0.852E-05 0.944E-06 0.572E-07
0.645E+02 -.317E+02 0.525E+02 -.696E+02 0.334E+02 -.527E+02 0.514E+01 -.166E+01 0.205E+00 0.266E-05 0.238E-04 -.171E-04
-.232E+01 0.593E+02 0.724E+02 0.253E+01 -.645E+02 -.743E+02 -.227E+00 0.519E+01 0.195E+01 0.229E-04 0.245E-05 -.218E-04
0.944E+02 0.462E+02 0.502E+02 -.101E+03 -.448E+02 -.536E+02 0.697E+01 -.132E+01 0.339E+01 -.890E-04 0.415E-04 -.345E-04
0.748E+02 0.364E+02 -.106E+03 -.778E+02 -.405E+02 0.112E+03 0.307E+01 0.422E+01 -.609E+01 0.384E-04 0.431E-04 -.617E-04
0.187E+02 0.815E+02 -.106E+03 -.218E+02 -.867E+02 0.111E+03 0.318E+01 0.524E+01 -.525E+01 -.132E-04 0.622E-05 -.902E-05
0.161E+02 -.458E+02 0.976E+02 -.139E+02 0.500E+02 -.104E+03 -.234E+01 -.420E+01 0.662E+01 0.785E-05 0.436E-04 -.251E-04
0.474E+02 -.466E+02 -.425E+02 -.458E+02 0.505E+02 0.486E+02 -.165E+01 -.396E+01 -.621E+01 0.801E-05 0.255E-04 0.222E-04
0.792E+02 0.471E+03 0.722E+02 -.553E+02 -.500E+03 -.634E+02 -.239E+02 0.286E+02 -.874E+01 -.112E-03 0.209E-03 0.108E-03
0.325E+03 -.216E+03 -.223E+03 -.326E+03 0.248E+03 0.204E+03 0.108E+01 -.318E+02 0.184E+02 -.216E-04 -.177E-03 0.300E-03
-.230E+03 0.130E+03 -.379E+03 0.261E+03 -.108E+03 0.373E+03 -.310E+02 -.217E+02 0.549E+01 -.146E-03 0.196E-04 -.951E-04
0.314E+03 0.737E+02 0.138E+03 -.335E+03 -.113E+03 -.136E+03 0.219E+02 0.392E+02 -.256E+01 -.756E-04 0.273E-03 0.813E-04
-----------------------------------------------------------------------------------------------
0.309E+02 -.819E+01 -.111E+02 -.568E-13 0.000E+00 0.284E-13 -.309E+02 0.817E+01 0.111E+02 0.104E-03 0.114E-02 0.106E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.62446 7.45401 8.05420 0.039027 0.000653 -0.095597
8.70365 8.74349 6.60407 -0.055419 -0.033341 0.037966
8.69603 10.18806 7.13472 0.019238 0.011367 -0.007937
9.80865 10.25713 8.20393 -0.006373 -0.018158 0.014334
10.73741 9.03676 7.93864 -0.019733 0.041130 -0.036854
10.19832 8.38212 6.65497 0.032035 0.006827 -0.023545
8.07537 8.58637 5.22211 -0.026748 0.016965 0.028715
8.95204 10.84050 6.27802 0.005332 0.004880 -0.002799
7.71517 10.52530 7.50078 -0.001842 0.016938 0.009165
10.34974 11.21102 8.13950 0.005550 0.014102 0.014900
9.38508 10.20253 9.21787 -0.000577 -0.002582 -0.002502
11.79196 9.32554 7.83377 0.010757 0.011957 -0.013978
10.67518 8.32863 8.77531 0.020670 -0.011231 0.026859
10.40969 7.30347 6.59011 -0.008182 0.009577 0.005957
10.66428 8.84591 5.76206 -0.017033 -0.009035 0.023398
8.62658 9.22744 4.50966 -0.001944 -0.020656 0.007742
7.02414 8.91545 5.19791 0.017573 -0.005434 0.005098
8.12186 7.55382 4.84707 -0.017969 -0.017736 0.020426
6.05849 5.86745 7.05158 0.084295 0.012578 0.010537
5.61727 7.85955 9.54523 0.010273 0.119902 -0.030393
8.37988 6.47225 10.25077 0.055025 -0.030522 -0.047349
4.99613 7.94950 5.80041 -0.141303 -0.011946 0.037994
4.94193 7.97347 7.36980 -0.017069 -0.077147 -0.051546
6.92945 5.67594 7.47275 -0.022571 0.031366 0.023647
5.97384 8.39449 8.80927 -0.014971 0.003169 -0.032975
8.78893 7.10711 9.63357 -0.011206 -0.119032 0.133373
4.70393 7.42854 6.56984 0.063166 0.055410 -0.054636
-----------------------------------------------------------------------------------
total drift: -0.007185 -0.025151 -0.000373
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -144.7505592541 eV
energy without entropy= -144.7622012835 energy(sigma->0) = -144.75443993
d Force = 0.1714104E-01[ 0.148E-01, 0.195E-01] d Energy = 0.1731286E-01-0.172E-03
d Force =-0.9670961E+01[-0.935E+01,-0.999E+01] d Ewald =-0.9670922E+01-0.395E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.651E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 11.1787
eigenvalue spectrum of G is 35.4273 35.4273 40.0176 40.0176 4.5708 3.5726 3.5726 0.4774 0.8043 0.8043
0.7662 0.7662 0.7137 0.7137 0.0285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 1) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.1042702E-02 (-0.5869086E+00)
number of electron 78.0000002 magnetization
augmentation part 10.9165032 magnetization
free energy = -0.144751593907E+03 energy without entropy= -0.144763232606E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 2) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.1074310E-01 (-0.1316009E-01)
number of electron 78.0000002 magnetization
augmentation part 10.9181829 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0100
1.0100
free energy = -0.144762337005E+03 energy without entropy= -0.144773961830E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 3) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) : 0.2257810E-03 (-0.4080622E-03)
number of electron 78.0000002 magnetization
augmentation part 10.9163798 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5063
1.0029 2.0097
free energy = -0.144762111224E+03 energy without entropy= -0.144773739677E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 4) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.6662764E-03 (-0.1941797E-03)
number of electron 78.0000002 magnetization
augmentation part 10.9149581 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4656
2.2888 1.0540 1.0540
free energy = -0.144762777501E+03 energy without entropy= -0.144774405666E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 5) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.6442662E-04 (-0.4127187E-04)
number of electron 78.0000002 magnetization
augmentation part 10.9157592 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3317
2.3576 1.1246 1.1246 0.7201
free energy = -0.144762841928E+03 energy without entropy= -0.144774465282E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 6) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1700965E-04 (-0.3962413E-05)
number of electron 78.0000002 magnetization
augmentation part 10.9158007 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4286
2.4038 1.4369 1.0211 1.1405 1.1405
free energy = -0.144762858937E+03 energy without entropy= -0.144774482544E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 7) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.3541658E-04 (-0.2390855E-05)
number of electron 78.0000002 magnetization
augmentation part 10.9157686 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3743
2.5693 1.8678 1.0274 1.0274 1.0378 0.7159
free energy = -0.144762894354E+03 energy without entropy= -0.144774518890E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 8) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.2240104E-04 (-0.5698930E-06)
number of electron 78.0000002 magnetization
augmentation part 10.9157284 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3910
2.6458 2.0987 0.9200 1.0527 1.0527 0.9835 0.9835
free energy = -0.144762916755E+03 energy without entropy= -0.144774540729E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 9) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.3085239E-04 (-0.4758685E-06)
number of electron 78.0000002 magnetization
augmentation part 10.9157343 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4316
2.7109 2.2455 1.3122 1.3122 1.0337 1.0337 0.9022 0.9022
free energy = -0.144762947607E+03 energy without entropy= -0.144774570996E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 10) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.4220601E-04 (-0.2389684E-06)
number of electron 78.0000002 magnetization
augmentation part 10.9157266 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5683
3.6228 2.5300 1.7432 1.0043 1.0043 1.2760 1.0282 1.0282 0.8776
free energy = -0.144762989813E+03 energy without entropy= -0.144774613202E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 11) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.3670823E-04 (-0.2656723E-06)
number of electron 78.0000002 magnetization
augmentation part 10.9157222 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6221
4.2918 2.5266 1.9074 1.3457 1.3457 1.0101 1.0101 0.9231 0.9301 0.9301
free energy = -0.144763026521E+03 energy without entropy= -0.144774649754E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 12) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.1861918E-04 (-0.8842988E-07)
number of electron 78.0000002 magnetization
augmentation part 10.9157136 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7366
5.2928 2.6279 2.3882 1.6205 1.4128 0.9948 0.9948 1.0232 1.0232 0.8619
0.8619
free energy = -0.144763045141E+03 energy without entropy= -0.144774668333E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 13) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.1423564E-04 (-0.6647164E-07)
number of electron 78.0000002 magnetization
augmentation part 10.9157189 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7726
6.0739 2.7885 2.3770 1.6332 0.9978 0.9978 1.2962 1.2962 0.8374 0.9566
0.9566 1.0606
free energy = -0.144763059376E+03 energy without entropy= -0.144774682617E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 14) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.4829901E-05 (-0.1887752E-07)
number of electron 78.0000002 magnetization
augmentation part 10.9157189 magnetization
free energy = -0.144763064206E+03 energy without entropy= -0.144774687450E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-111.1897 2 -59.2287 3 -58.4801 4 -58.1918 5 -58.0911
6 -58.4864 7 -58.6061 8 -41.5905 9 -41.6049 10 -41.3504
11 -41.2615 12 -41.2917 13 -41.0783 14 -41.6363 15 -41.5833
16 -41.8127 17 -41.9621 18 -41.8130 19 -43.2891 20 -44.2338
21 -44.1015 22 -44.3263 23 -43.4484 24 -79.4019 25 -79.9476
26 -79.7950 27 -80.1417
E-fermi : -5.9311 XC(G=0): -0.9672 alpha+bet : -0.5049
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.1481 2.00000
2 -26.0896 2.00000
3 -25.7100 2.00000
4 -25.6040 2.00000
5 -25.5883 2.00000
6 -24.7881 2.00000
7 -23.8296 2.00000
8 -23.1716 2.00000
9 -22.7767 2.00000
10 -20.8675 2.00000
11 -18.4452 2.00000
12 -17.4623 2.00000
13 -16.1118 2.00000
14 -13.7169 2.00000
15 -13.5528 2.00000
16 -12.7051 2.00000
17 -12.4699 2.00000
18 -11.4713 2.00000
19 -11.3514 2.00000
20 -11.1474 2.00000
21 -10.6684 2.00000
22 -10.2906 2.00000
23 -10.2645 2.00000
24 -9.8351 2.00000
25 -9.3780 2.00000
26 -8.8962 2.00000
27 -8.7267 2.00000
28 -8.2141 2.00000
29 -8.1541 2.00000
30 -7.9582 2.00000
31 -7.8417 2.00000
32 -7.7365 2.00000
33 -7.5220 2.00000
34 -7.1812 2.00000
35 -7.0289 2.00000
36 -6.7508 2.00000
37 -6.6400 2.00001
38 -6.5787 2.00005
39 -6.0995 1.99995
40 -1.9137 -0.00000
41 -0.5494 0.00000
42 -0.3142 0.00000
43 -0.1989 0.00000
44 0.1047 0.00000
45 0.4087 0.00000
46 0.4723 0.00000
47 0.4872 0.00000
48 0.6145 0.00000
49 0.7369 0.00000
50 0.7954 0.00000
51 0.8809 0.00000
52 0.9508 0.00000
53 1.1446 0.00000
54 1.1958 0.00000
55 1.2359 0.00000
56 1.2508 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-25.219 -0.009 -0.036 -0.013 -0.010 7.666 0.004 0.017
-0.009 -25.202 -0.010 0.031 0.009 0.004 7.657 0.004
-0.036 -0.010 -25.212 0.003 0.011 0.017 0.004 7.662
-0.013 0.031 0.003 -25.217 -0.006 0.006 -0.015 -0.001
-0.010 0.009 0.011 -0.006 -25.225 0.004 -0.004 -0.005
7.666 0.004 0.017 0.006 0.004 2.373 -0.002 -0.008
0.004 7.657 0.004 -0.015 -0.004 -0.002 2.377 -0.002
0.017 0.004 7.662 -0.001 -0.005 -0.008 -0.002 2.376
0.006 -0.015 -0.001 7.665 0.002 -0.003 0.007 -0.000
0.004 -0.004 -0.005 0.002 7.668 -0.001 0.003 0.002
0.003 -0.002 0.001 -0.001 -0.000 -0.003 -0.002 0.000
-0.008 0.005 -0.002 0.002 0.002 0.006 0.001 0.000
-0.003 0.005 0.001 -0.000 0.001 0.002 0.001 -0.001
-0.000 -0.001 0.006 -0.003 0.000 0.003 -0.001 -0.001
-0.001 -0.000 0.002 0.005 -0.003 -0.001 0.003 -0.003
-0.005 0.007 0.001 -0.001 0.003 0.003 0.002 -0.002
-0.001 -0.002 0.010 -0.003 0.001 0.005 -0.001 -0.001
-0.001 -0.001 0.004 0.009 -0.005 -0.001 0.005 -0.004
total augmentation occupancy for first ion, spin component: 1
2.003 0.000 -0.001 -0.000 -0.001 0.015 -0.000 -0.002 -0.001 -0.006 0.006 0.004 -0.036 -0.107 0.053 0.024
0.000 2.003 -0.001 0.000 0.000 -0.000 0.014 -0.005 0.001 -0.001 -0.005 -0.002 -0.122 0.027 -0.108 0.072
-0.001 -0.001 2.003 0.000 0.000 -0.002 -0.005 0.012 0.004 0.002 0.003 0.001 0.017 -0.011 0.075 -0.011
-0.000 0.000 0.000 2.004 -0.000 -0.001 0.001 0.004 0.019 -0.001 -0.002 0.001 -0.109 0.119 0.023 0.066
-0.001 0.000 0.000 -0.000 2.002 -0.006 -0.001 0.002 -0.001 0.011 -0.000 -0.001 0.054 0.072 0.027 -0.035
0.015 -0.000 -0.002 -0.001 -0.006 0.106 -0.005 -0.001 0.005 -0.045 0.045 -0.004 -0.208 -0.299 0.102 0.076
-0.000 0.014 -0.005 0.001 -0.001 -0.005 0.095 -0.018 0.004 -0.020 -0.038 0.005 -0.183 -0.003 -0.303 0.053
-0.002 -0.005 0.012 0.004 0.002 -0.001 -0.018 0.071 0.031 0.011 0.010 -0.003 0.089 0.156 0.277 -0.026
-0.001 0.001 0.004 0.019 -0.001 0.005 0.004 0.031 0.116 0.005 -0.010 0.007 -0.320 0.270 0.259 0.092
-0.006 -0.001 0.002 -0.001 0.011 -0.045 -0.020 0.011 0.005 0.080 -0.007 0.001 0.240 0.221 0.003 -0.083
0.006 -0.005 0.003 -0.002 -0.000 0.045 -0.038 0.010 -0.010 -0.007 1.713 0.087 0.008 -0.055 0.058 0.029
0.004 -0.002 0.001 0.001 -0.001 -0.004 0.005 -0.003 0.007 0.001 0.087 0.013 -0.035 0.053 -0.021 0.012
-0.036 -0.122 0.017 -0.109 0.054 -0.208 -0.183 0.089 -0.320 0.240 0.008 -0.035 3.740 -0.064 0.209 -1.206
-0.107 0.027 -0.011 0.119 0.072 -0.299 -0.003 0.156 0.270 0.221 -0.055 0.053 -0.064 3.690 0.165 -0.023
0.053 -0.108 0.075 0.023 0.027 0.102 -0.303 0.277 0.259 0.003 0.058 -0.021 0.209 0.165 3.669 -0.033
0.024 0.072 -0.011 0.066 -0.035 0.076 0.053 -0.026 0.092 -0.083 0.029 0.012 -1.206 -0.023 -0.033 0.417
0.065 -0.015 0.006 -0.072 -0.044 0.092 0.005 -0.051 -0.086 -0.074 -0.024 -0.018 -0.022 -1.152 -0.113 0.018
-0.032 0.065 -0.047 -0.016 -0.016 -0.036 0.091 -0.090 -0.092 -0.006 -0.000 0.006 -0.033 -0.113 -1.200 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 7.73819 7.73819 7.73819
Ewald 2821.21154 1316.46064 1452.32141 807.71429 -221.63355 384.07682
Hartree 4103.59983 2753.39504 2760.49939 700.31132 -168.23170 301.55546
E(xc) -330.52356 -330.68129 -330.16114 0.23681 -0.25029 0.23689
Local -7872.12898 -5014.12469 -5132.09470 -1493.89267 364.53678 -692.18525
n-local -102.37349 -102.55604 -100.96507 1.63496 -0.09250 1.26892
augment 209.19564 208.76761 206.80794 -1.51753 2.10276 0.46954
Kinetic 1159.10045 1156.74981 1131.66556 -14.61147 23.34942 4.94666
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.1803856 -4.2507318 -4.1884251 -0.1242940 -0.2190800 0.3690362
in kB -1.9845094 -2.0179040 -1.9883259 -0.0590047 -0.1040015 0.1751886
external PRESSURE = -1.9969131 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
-----------------------------------------------------------------------------------------------
0.260E+02 0.164E+03 -.879E+02 -.237E+02 -.162E+03 0.832E+02 -.236E+01 -.183E+01 0.446E+01 0.929E-04 0.262E-03 -.485E-03
-.199E+02 -.380E+02 0.132E+03 0.206E+02 0.386E+02 -.132E+03 -.769E+00 -.687E+00 0.301E+00 0.432E-04 -.303E-04 -.112E-03
0.403E+02 -.254E+03 0.444E+02 -.403E+02 0.254E+03 -.437E+02 -.977E-02 -.518E+00 -.652E+00 -.490E-04 -.175E-05 -.143E-03
-.102E+03 -.212E+03 -.121E+03 0.102E+03 0.212E+03 0.121E+03 -.496E+00 -.284E-01 -.456E+00 0.448E-04 -.115E-04 -.997E-04
-.249E+03 -.252E+02 -.759E+02 0.249E+03 0.251E+02 0.768E+02 -.402E+00 0.152E+00 -.929E+00 0.200E-04 -.237E-04 -.157E-03
-.218E+03 0.707E+02 0.136E+03 0.218E+03 -.709E+02 -.135E+03 -.726E+00 0.193E+00 -.544E+00 -.662E-05 0.170E-04 -.762E-04
0.387E+02 -.189E+02 0.258E+03 -.384E+02 0.187E+02 -.259E+03 -.332E+00 0.190E+00 0.306E+00 -.118E-04 0.107E-04 -.705E-04
-.127E+02 -.824E+02 0.606E+02 0.139E+02 0.857E+02 -.647E+02 -.120E+01 -.322E+01 0.413E+01 -.137E-04 -.145E-04 -.149E-04
0.611E+02 -.729E+02 -.152E+02 -.660E+02 0.747E+02 0.171E+02 0.490E+01 -.177E+01 -.185E+01 -.305E-04 0.113E-04 -.214E-04
-.471E+02 -.865E+02 -.114E+02 0.498E+02 0.913E+02 0.112E+02 -.271E+01 -.480E+01 0.261E+00 0.844E-05 0.146E-04 -.111E-04
0.422E+01 -.392E+02 -.847E+02 -.630E+01 0.390E+02 0.898E+02 0.209E+01 0.249E+00 -.511E+01 -.622E-05 0.143E-04 0.147E-05
-.955E+02 -.215E+02 -.269E+01 0.101E+03 0.230E+02 0.220E+01 -.530E+01 -.142E+01 0.485E+00 -.330E-05 -.689E-05 -.196E-04
-.528E+02 0.331E+02 -.645E+02 0.526E+02 -.367E+02 0.689E+02 0.286E+00 0.363E+01 -.433E+01 0.123E-04 0.993E-05 -.356E-04
-.560E+02 0.772E+02 0.277E+02 0.571E+02 -.826E+02 -.280E+02 -.114E+01 0.538E+01 0.325E+00 -.452E-05 0.310E-04 -.180E-04
-.656E+02 -.201E+02 0.764E+02 0.679E+02 0.222E+02 -.807E+02 -.231E+01 -.216E+01 0.431E+01 -.181E-04 -.146E-04 0.183E-04
-.245E+02 -.402E+02 0.847E+02 0.272E+02 0.433E+02 -.882E+02 -.264E+01 -.308E+01 0.353E+01 -.175E-04 -.106E-04 0.104E-04
0.646E+02 -.319E+02 0.524E+02 -.697E+02 0.336E+02 -.525E+02 0.515E+01 -.167E+01 0.193E+00 -.633E-05 0.782E-05 -.135E-04
-.206E+01 0.594E+02 0.723E+02 0.225E+01 -.646E+02 -.742E+02 -.201E+00 0.519E+01 0.193E+01 -.196E-05 0.141E-04 -.621E-05
0.937E+02 0.455E+02 0.513E+02 -.101E+03 -.441E+02 -.548E+02 0.693E+01 -.139E+01 0.348E+01 -.663E-04 0.467E-04 -.372E-04
0.745E+02 0.337E+02 -.107E+03 -.776E+02 -.376E+02 0.114E+03 0.306E+01 0.402E+01 -.622E+01 -.514E-05 0.239E-04 -.416E-04
0.182E+02 0.829E+02 -.105E+03 -.213E+02 -.884E+02 0.110E+03 0.316E+01 0.538E+01 -.523E+01 -.217E-05 -.241E-05 0.911E-05
0.186E+02 -.469E+02 0.980E+02 -.166E+02 0.513E+02 -.105E+03 -.208E+01 -.435E+01 0.675E+01 0.172E-04 0.341E-04 -.208E-04
0.472E+02 -.466E+02 -.423E+02 -.455E+02 0.506E+02 0.486E+02 -.169E+01 -.401E+01 -.624E+01 -.171E-05 0.191E-04 0.488E-05
0.800E+02 0.471E+03 0.723E+02 -.565E+02 -.500E+03 -.632E+02 -.235E+02 0.289E+02 -.896E+01 -.133E-03 0.230E-03 -.136E-03
0.326E+03 -.217E+03 -.218E+03 -.328E+03 0.248E+03 0.199E+03 0.120E+01 -.310E+02 0.195E+02 -.219E-03 -.710E-04 -.934E-06
-.230E+03 0.131E+03 -.379E+03 0.261E+03 -.108E+03 0.374E+03 -.309E+02 -.222E+02 0.524E+01 -.188E-04 0.394E-04 -.176E-03
0.312E+03 0.757E+02 0.138E+03 -.333E+03 -.116E+03 -.135E+03 0.207E+02 0.398E+02 -.295E+01 0.131E-04 0.649E-04 0.191E-04
-----------------------------------------------------------------------------------------------
0.314E+02 -.904E+01 -.117E+02 -.227E-12 0.242E-12 0.000E+00 -.314E+02 0.901E+01 0.117E+02 -.364E-03 0.663E-03 -.163E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.63246 7.45250 8.06150 -0.022630 0.001318 -0.208132
8.70324 8.74303 6.60780 -0.061703 -0.052078 0.054333
8.69631 10.18746 7.13728 -0.028411 0.040461 0.008186
9.80868 10.25675 8.20628 -0.028384 0.020323 0.028525
10.73724 9.03925 7.93990 0.052464 -0.007561 -0.017929
10.19788 8.38149 6.65758 0.029136 -0.002040 -0.020592
8.06854 8.58208 5.22906 0.016146 0.010211 0.014529
8.95085 10.83939 6.28013 0.013020 0.012259 -0.009654
7.71560 10.52702 7.50580 0.030094 -0.006610 -0.012885
10.34880 11.21186 8.14443 -0.002862 0.004064 0.013409
9.38311 10.20063 9.21985 0.009421 -0.001874 -0.012520
11.79256 9.32906 7.83246 -0.025248 0.003725 -0.008862
10.67892 8.33064 8.77801 0.023331 0.011742 -0.001957
10.40903 7.30224 6.59720 -0.010666 0.018739 0.001478
10.66417 8.84153 5.76370 -0.009297 0.000454 0.009199
8.61886 9.21845 4.51155 -0.001221 -0.019337 0.008976
7.01894 8.91337 5.20708 -0.005606 0.002355 0.013576
8.11037 7.54787 4.85728 -0.014854 -0.010937 0.026761
6.06834 5.87841 7.03814 0.056657 0.013403 0.005258
5.62161 7.89320 9.54408 0.012659 0.126579 -0.047918
8.39473 6.45671 10.24344 0.013423 -0.106802 0.032274
4.96588 7.95061 5.79035 -0.087698 0.075539 -0.092570
4.94825 7.96777 7.35791 -0.001456 -0.033638 0.010252
6.93196 5.67846 7.46957 0.017483 0.049230 0.049074
5.97701 8.40392 8.79029 -0.013211 -0.008153 0.019617
8.79658 7.10114 9.63523 0.047047 -0.060693 0.121614
4.70952 7.42096 6.56202 -0.007635 -0.080681 0.015955
-----------------------------------------------------------------------------------
total drift: -0.006954 -0.030715 0.001277
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -144.7630642062 eV
energy without entropy= -144.7746874499 energy(sigma->0) = -144.76693862
d Force = 0.1249434E-01[ 0.106E-01, 0.144E-01] d Energy = 0.1250495E-01-0.106E-04
d Force =-0.5298420E+01[-0.507E+01,-0.552E+01] d Ewald =-0.5298824E+01 0.404E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.770E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 10.8397
eigenvalue spectrum of G is 42.8716 42.8716 30.3712 30.3712 5.9388 2.3437 2.3437 1.2784 0.7370 0.7370
0.7681 0.7681 0.4915 0.4915 0.2116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 1) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.2279375E-02 (-0.2994150E+00)
number of electron 78.0000010 magnetization
augmentation part 10.9161188 magnetization
free energy = -0.144765338751E+03 energy without entropy= -0.144776967814E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 2) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.5175575E-02 (-0.6691209E-02)
number of electron 78.0000010 magnetization
augmentation part 10.9165450 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0338
1.0338
free energy = -0.144770514326E+03 energy without entropy= -0.144782135057E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 3) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.4166731E-04 (-0.1598455E-03)
number of electron 78.0000010 magnetization
augmentation part 10.9157979 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6105
0.9855 2.2356
free energy = -0.144770555994E+03 energy without entropy= -0.144782178831E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 4) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.4638151E-03 (-0.1170912E-03)
number of electron 78.0000010 magnetization
augmentation part 10.9146890 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4632
2.3161 1.0368 1.0368
free energy = -0.144771019809E+03 energy without entropy= -0.144782643216E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 5) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1105779E-04 (-0.2521121E-04)
number of electron 78.0000010 magnetization
augmentation part 10.9154038 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3430
2.3860 1.1254 1.1254 0.7352
free energy = -0.144771030866E+03 energy without entropy= -0.144782651531E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 6) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.1113656E-04 (-0.2590258E-05)
number of electron 78.0000010 magnetization
augmentation part 10.9154586 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4042
2.4158 1.3765 1.0336 1.0976 1.0976
free energy = -0.144771042003E+03 energy without entropy= -0.144782662687E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 7) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.2040112E-04 (-0.1007181E-05)
number of electron 78.0000010 magnetization
augmentation part 10.9154319 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3803
2.5745 1.8683 1.0534 1.0534 1.0158 0.7164
free energy = -0.144771062404E+03 energy without entropy= -0.144782683638E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 8) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.1696282E-04 (-0.3143292E-06)
number of electron 78.0000010 magnetization
augmentation part 10.9153931 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3817
2.6330 2.0654 0.9633 1.0280 1.0280 0.9773 0.9773
free energy = -0.144771079367E+03 energy without entropy= -0.144782700398E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 9) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.1980897E-04 (-0.2321110E-06)
number of electron 78.0000010 magnetization
augmentation part 10.9153872 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4632
2.7428 2.3074 1.3673 1.3673 1.0337 1.0337 0.9268 0.9268
free energy = -0.144771099176E+03 energy without entropy= -0.144782719853E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 10) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.3191351E-04 (-0.1953093E-06)
number of electron 78.0000010 magnetization
augmentation part 10.9153891 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5743
3.6433 2.5282 1.7640 1.0235 1.0235 1.1707 0.8862 1.0645 1.0645
free energy = -0.144771131089E+03 energy without entropy= -0.144782751719E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 11) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.1846831E-04 (-0.1080888E-06)
number of electron 78.0000010 magnetization
augmentation part 10.9153848 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6370
4.3014 2.5335 1.9290 1.0439 1.0439 1.3072 1.3072 0.9292 0.9875 0.9875
free energy = -0.144771149558E+03 energy without entropy= -0.144782770130E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 12) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.1287699E-04 (-0.5062625E-07)
number of electron 78.0000010 magnetization
augmentation part 10.9153780 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7608
5.4897 2.6340 2.3639 1.6987 1.0260 1.0260 1.2141 1.0561 1.0561 0.9022
0.9022
free energy = -0.144771162435E+03 energy without entropy= -0.144782783015E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 13) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.8073671E-05 (-0.3241015E-07)
number of electron 78.0000010 magnetization
augmentation part 10.9153780 magnetization
free energy = -0.144771170508E+03 energy without entropy= -0.144782791115E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-111.1832 2 -59.2134 3 -58.4682 4 -58.1844 5 -58.0841
6 -58.4775 7 -58.5933 8 -41.5747 9 -41.6030 10 -41.3427
11 -41.2607 12 -41.2906 13 -41.0746 14 -41.6296 15 -41.5737
16 -41.7998 17 -41.9465 18 -41.7994 19 -43.2781 20 -44.2197
21 -44.0977 22 -44.2973 23 -43.4531 24 -79.3949 25 -79.9452
26 -79.8021 27 -80.1440
E-fermi : -5.9210 XC(G=0): -0.9672 alpha+bet : -0.5049
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.1412 2.00000
2 -26.0831 2.00000
3 -25.7079 2.00000
4 -25.5966 2.00000
5 -25.5825 2.00000
6 -24.7789 2.00000
7 -23.8195 2.00000
8 -23.1712 2.00000
9 -22.7711 2.00000
10 -20.8520 2.00000
11 -18.4334 2.00000
12 -17.4544 2.00000
13 -16.1024 2.00000
14 -13.7091 2.00000
15 -13.5467 2.00000
16 -12.7075 2.00000
17 -12.4655 2.00000
18 -11.4639 2.00000
19 -11.3435 2.00000
20 -11.1464 2.00000
21 -10.6629 2.00000
22 -10.2845 2.00000
23 -10.2526 2.00000
24 -9.8270 2.00000
25 -9.3776 2.00000
26 -8.8911 2.00000
27 -8.7090 2.00000
28 -8.2049 2.00000
29 -8.1455 2.00000
30 -7.9494 2.00000
31 -7.8363 2.00000
32 -7.7264 2.00000
33 -7.5250 2.00000
34 -7.1792 2.00000
35 -7.0250 2.00000
36 -6.7532 2.00000
37 -6.6466 2.00000
38 -6.5703 2.00004
39 -6.0894 1.99995
40 -1.9066 -0.00000
41 -0.5489 0.00000
42 -0.3059 0.00000
43 -0.1947 0.00000
44 0.1121 0.00000
45 0.4061 0.00000
46 0.4711 0.00000
47 0.4865 0.00000
48 0.6202 0.00000
49 0.7392 0.00000
50 0.8001 0.00000
51 0.8842 0.00000
52 0.9514 0.00000
53 1.1446 0.00000
54 1.1960 0.00000
55 1.2365 0.00000
56 1.2541 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-25.213 -0.008 -0.035 -0.013 -0.010 7.662 0.004 0.017
-0.008 -25.197 -0.010 0.031 0.009 0.004 7.655 0.004
-0.035 -0.010 -25.208 0.004 0.011 0.017 0.004 7.660
-0.013 0.031 0.004 -25.213 -0.005 0.006 -0.015 -0.002
-0.010 0.009 0.011 -0.005 -25.219 0.004 -0.004 -0.005
7.662 0.004 0.017 0.006 0.004 2.375 -0.002 -0.008
0.004 7.655 0.004 -0.015 -0.004 -0.002 2.379 -0.002
0.017 0.004 7.660 -0.002 -0.005 -0.008 -0.002 2.377
0.006 -0.015 -0.002 7.662 0.002 -0.003 0.007 -0.000
0.004 -0.004 -0.005 0.002 7.665 -0.001 0.003 0.002
0.003 -0.002 0.001 -0.001 -0.000 -0.002 -0.002 0.000
-0.007 0.005 -0.002 0.002 0.002 0.006 0.001 -0.000
-0.003 0.005 0.001 -0.000 0.002 0.002 0.001 -0.001
-0.000 -0.001 0.006 -0.003 0.000 0.002 -0.001 -0.001
-0.001 -0.000 0.002 0.006 -0.003 -0.001 0.002 -0.003
-0.005 0.007 0.002 -0.001 0.003 0.004 0.002 -0.002
-0.001 -0.002 0.010 -0.003 0.001 0.005 -0.001 -0.001
-0.002 -0.001 0.004 0.009 -0.005 -0.001 0.005 -0.004
total augmentation occupancy for first ion, spin component: 1
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-0.001 -0.001 2.003 0.000 0.000 -0.002 -0.005 0.012 0.004 0.002 0.003 0.001 0.016 -0.013 0.075 -0.010
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-0.001 0.000 0.000 -0.000 2.002 -0.006 -0.001 0.002 -0.001 0.011 -0.000 -0.001 0.052 0.072 0.027 -0.034
0.015 -0.000 -0.002 -0.001 -0.006 0.107 -0.006 -0.001 0.005 -0.045 0.045 -0.004 -0.209 -0.301 0.103 0.077
-0.000 0.014 -0.005 0.001 -0.001 -0.006 0.095 -0.019 0.004 -0.021 -0.038 0.005 -0.186 -0.005 -0.304 0.054
-0.002 -0.005 0.012 0.004 0.002 -0.001 -0.019 0.072 0.031 0.011 0.010 -0.003 0.087 0.155 0.277 -0.026
-0.001 0.001 0.004 0.019 -0.001 0.005 0.004 0.031 0.116 0.005 -0.010 0.007 -0.321 0.272 0.256 0.093
-0.006 -0.001 0.002 -0.001 0.011 -0.045 -0.021 0.011 0.005 0.080 -0.007 0.001 0.238 0.221 0.004 -0.083
0.006 -0.005 0.003 -0.002 -0.000 0.045 -0.038 0.010 -0.010 -0.007 1.714 0.087 0.010 -0.060 0.060 0.028
0.004 -0.002 0.001 0.001 -0.001 -0.004 0.005 -0.003 0.007 0.001 0.087 0.013 -0.035 0.052 -0.021 0.012
-0.036 -0.124 0.016 -0.110 0.052 -0.209 -0.186 0.087 -0.321 0.238 0.010 -0.035 3.748 -0.065 0.206 -1.209
-0.108 0.027 -0.013 0.120 0.072 -0.301 -0.005 0.155 0.272 0.221 -0.060 0.052 -0.065 3.689 0.175 -0.022
0.054 -0.108 0.075 0.020 0.027 0.103 -0.304 0.277 0.256 0.004 0.060 -0.021 0.206 0.175 3.674 -0.031
0.024 0.074 -0.010 0.066 -0.034 0.077 0.054 -0.026 0.093 -0.083 0.028 0.012 -1.209 -0.022 -0.031 0.418
0.065 -0.016 0.008 -0.073 -0.044 0.092 0.006 -0.051 -0.087 -0.074 -0.022 -0.017 -0.022 -1.152 -0.117 0.018
-0.033 0.066 -0.047 -0.015 -0.016 -0.036 0.091 -0.091 -0.091 -0.007 -0.001 0.006 -0.031 -0.117 -1.202 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 7.73819 7.73819 7.73819
Ewald 2820.66932 1323.27729 1449.31843 804.08493 -219.01992 394.22280
Hartree 4104.81408 2759.04729 2757.38001 699.15039 -165.79244 307.91761
E(xc) -330.52708 -330.66665 -330.14986 0.22590 -0.25211 0.25173
Local -7873.53825 -5026.39431 -5125.51800 -1489.81398 359.47014 -707.78423
n-local -102.33906 -102.47667 -100.96346 1.62260 -0.09142 1.33595
augment 209.24566 208.74661 206.77519 -1.47781 2.10686 0.40491
Kinetic 1159.77192 1156.43536 1131.15978 -13.91072 23.40672 3.99452
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.1652153 -4.2928904 -4.2597179 -0.1187041 -0.1721741 0.3432877
in kB -1.9773077 -2.0379175 -2.0221699 -0.0563511 -0.0817343 0.1629653
external PRESSURE = -2.0124651 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
-----------------------------------------------------------------------------------------------
0.265E+02 0.167E+03 -.924E+02 -.242E+02 -.165E+03 0.876E+02 -.241E+01 -.189E+01 0.459E+01 0.232E-03 0.368E-03 -.452E-03
-.206E+02 -.386E+02 0.132E+03 0.213E+02 0.393E+02 -.132E+03 -.767E+00 -.692E+00 0.304E+00 0.314E-04 -.388E-04 -.167E-03
0.401E+02 -.254E+03 0.446E+02 -.401E+02 0.254E+03 -.440E+02 0.286E-01 -.519E+00 -.660E+00 -.120E-03 0.713E-04 -.830E-04
-.102E+03 -.212E+03 -.121E+03 0.102E+03 0.212E+03 0.121E+03 -.488E+00 -.278E-01 -.452E+00 0.151E-04 0.683E-04 0.132E-04
-.249E+03 -.256E+02 -.756E+02 0.249E+03 0.254E+02 0.765E+02 -.410E+00 0.156E+00 -.923E+00 0.118E-03 -.676E-04 -.925E-04
-.218E+03 0.704E+02 0.136E+03 0.218E+03 -.706E+02 -.136E+03 -.717E+00 0.188E+00 -.531E+00 0.441E-04 -.532E-04 -.788E-04
0.387E+02 -.191E+02 0.259E+03 -.384E+02 0.189E+02 -.259E+03 -.325E+00 0.187E+00 0.302E+00 -.663E-04 -.117E-04 -.417E-05
-.126E+02 -.824E+02 0.606E+02 0.138E+02 0.856E+02 -.647E+02 -.119E+01 -.322E+01 0.412E+01 -.170E-04 -.315E-05 -.993E-05
0.611E+02 -.730E+02 -.153E+02 -.661E+02 0.748E+02 0.172E+02 0.492E+01 -.177E+01 -.187E+01 -.337E-04 0.183E-04 -.885E-05
-.471E+02 -.865E+02 -.115E+02 0.498E+02 0.913E+02 0.112E+02 -.271E+01 -.480E+01 0.255E+00 0.152E-04 0.278E-04 0.243E-05
0.427E+01 -.392E+02 -.848E+02 -.636E+01 0.389E+02 0.899E+02 0.210E+01 0.257E+00 -.512E+01 -.104E-04 0.169E-04 0.222E-04
-.955E+02 -.217E+02 -.259E+01 0.101E+03 0.231E+02 0.208E+01 -.530E+01 -.143E+01 0.492E+00 0.351E-04 -.536E-05 -.146E-04
-.529E+02 0.329E+02 -.646E+02 0.527E+02 -.366E+02 0.689E+02 0.280E+00 0.363E+01 -.433E+01 0.187E-04 -.134E-04 -.344E-05
-.560E+02 0.773E+02 0.276E+02 0.572E+02 -.826E+02 -.279E+02 -.113E+01 0.538E+01 0.306E+00 0.788E-05 0.276E-04 -.717E-05
-.656E+02 -.199E+02 0.765E+02 0.679E+02 0.221E+02 -.808E+02 -.231E+01 -.215E+01 0.431E+01 -.150E-05 -.177E-04 0.220E-04
-.244E+02 -.400E+02 0.849E+02 0.270E+02 0.430E+02 -.884E+02 -.263E+01 -.306E+01 0.356E+01 -.302E-04 -.191E-04 0.323E-04
0.646E+02 -.321E+02 0.523E+02 -.698E+02 0.338E+02 -.524E+02 0.515E+01 -.167E+01 0.171E+00 0.236E-04 0.292E-07 -.459E-05
-.185E+01 0.595E+02 0.723E+02 0.201E+01 -.647E+02 -.742E+02 -.176E+00 0.520E+01 0.191E+01 -.844E-05 0.409E-04 0.152E-04
0.931E+02 0.452E+02 0.521E+02 -.999E+02 -.437E+02 -.556E+02 0.689E+01 -.143E+01 0.354E+01 -.752E-04 0.360E-04 -.361E-04
0.744E+02 0.318E+02 -.108E+03 -.774E+02 -.355E+02 0.114E+03 0.305E+01 0.387E+01 -.629E+01 -.665E-05 0.358E-04 -.468E-04
0.173E+02 0.838E+02 -.105E+03 -.204E+02 -.893E+02 0.110E+03 0.307E+01 0.544E+01 -.519E+01 0.124E-04 0.567E-05 0.128E-04
0.209E+02 -.472E+02 0.979E+02 -.192E+02 0.516E+02 -.105E+03 -.182E+01 -.436E+01 0.673E+01 -.125E-04 -.182E-05 0.955E-05
0.471E+02 -.468E+02 -.419E+02 -.454E+02 0.508E+02 0.482E+02 -.170E+01 -.405E+01 -.623E+01 -.165E-04 -.577E-05 -.152E-04
0.804E+02 0.471E+03 0.724E+02 -.571E+02 -.500E+03 -.632E+02 -.233E+02 0.290E+02 -.909E+01 -.125E-03 0.185E-03 -.169E-03
0.327E+03 -.218E+03 -.216E+03 -.328E+03 0.248E+03 0.196E+03 0.117E+01 -.305E+02 0.201E+02 -.106E-03 0.277E-03 -.308E-03
-.230E+03 0.131E+03 -.380E+03 0.260E+03 -.108E+03 0.375E+03 -.306E+02 -.225E+02 0.511E+01 0.890E-04 0.656E-04 -.612E-04
0.311E+03 0.770E+02 0.138E+03 -.330E+03 -.117E+03 -.135E+03 0.196E+02 0.402E+02 -.324E+01 -.841E-05 -.214E-03 0.298E-04
-----------------------------------------------------------------------------------------------
0.317E+02 -.952E+01 -.118E+02 0.171E-12 -.156E-12 0.114E-12 -.318E+02 0.949E+01 0.118E+02 0.302E-05 0.792E-03 -.140E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.63592 7.45175 8.06299 -0.042534 0.002579 -0.214407
8.70340 8.74245 6.61039 -0.058278 -0.047438 0.061562
8.69542 10.18738 7.13965 0.025435 0.030305 -0.020148
9.80815 10.25688 8.20855 -0.016656 0.017316 0.005402
10.73847 9.04019 7.94133 0.025018 0.002306 -0.024651
10.19821 8.38049 6.65982 0.028624 0.009368 -0.015268
8.06370 8.57868 5.23426 0.018609 0.010715 0.004784
8.94969 10.83986 6.28216 0.008739 0.003240 0.001473
7.71618 10.52595 7.50910 -0.006551 0.002292 -0.003948
10.34796 11.21243 8.14810 -0.007952 0.001592 0.012962
9.38194 10.19918 9.22114 0.006380 -0.002447 0.006317
11.79268 9.33152 7.83260 -0.010154 0.007180 -0.010978
10.68150 8.33239 8.77984 0.026235 0.005603 0.003239
10.40864 7.30108 6.60309 -0.010357 0.013231 -0.003779
10.66538 8.83762 5.76510 -0.009597 0.003267 0.005792
8.61154 9.21148 4.51174 0.002374 -0.017369 0.010735
7.01438 8.91129 5.21628 -0.001579 0.003164 0.014215
8.10096 7.54297 4.86563 -0.009769 -0.005546 0.028410
6.07487 5.88628 7.02635 0.044942 0.010475 0.005160
5.62376 7.91805 9.54463 0.031374 0.141692 -0.085385
8.40883 6.44550 10.23972 0.021714 -0.083859 0.007882
4.94317 7.95046 5.77934 -0.111946 0.011175 0.008564
4.95443 7.96528 7.34939 -0.000795 -0.017470 0.028713
6.93375 5.68092 7.46464 0.028070 0.046602 0.057334
5.98001 8.41254 8.77944 -0.024256 -0.032139 0.060419
8.80181 7.09952 9.63491 0.029009 -0.083265 0.152099
4.71472 7.41366 6.55773 0.013902 -0.032568 -0.096498
-----------------------------------------------------------------------------------
total drift: -0.010304 -0.034553 -0.002351
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -144.7711705084 eV
energy without entropy= -144.7827911154 energy(sigma->0) = -144.77504404
d Force = 0.8079079E-02[ 0.735E-02, 0.881E-02] d Energy = 0.8106302E-02-0.272E-04
d Force =-0.3271671E+01[-0.317E+01,-0.338E+01] d Ewald =-0.3271469E+01-0.202E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.825E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 11.7589
eigenvalue spectrum of G is 54.8378 38.0478 29.4063 29.4063 7.5193 7.5193 2.2244 2.2244 0.8638 0.8638
0.8891 0.8891 0.8271 0.8271 0.0378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 1) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.2044840E-02 (-0.2057278E+00)
number of electron 78.0000019 magnetization
augmentation part 10.9157885 magnetization
free energy = -0.144773207275E+03 energy without entropy= -0.144784830636E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 2) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) :-0.3582829E-02 (-0.4560711E-02)
number of electron 78.0000019 magnetization
augmentation part 10.9166481 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0460
1.0460
free energy = -0.144776790105E+03 energy without entropy= -0.144788408787E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 3) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.6408435E-04 (-0.1101103E-03)
number of electron 78.0000019 magnetization
augmentation part 10.9161374 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6147
0.9927 2.2367
free energy = -0.144776854189E+03 energy without entropy= -0.144788474237E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 4) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.3583391E-03 (-0.7773170E-04)
number of electron 78.0000019 magnetization
augmentation part 10.9153508 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4755
2.3208 1.0529 1.0529
free energy = -0.144777212528E+03 energy without entropy= -0.144788832637E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 5) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.7982377E-05 (-0.1704625E-04)
number of electron 78.0000019 magnetization
augmentation part 10.9158106 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3550
2.4018 1.1420 1.1420 0.7341
free energy = -0.144777220510E+03 energy without entropy= -0.144788838757E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 6) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.9560666E-05 (-0.2031156E-05)
number of electron 78.0000019 magnetization
augmentation part 10.9158106 magnetization
free energy = -0.144777230071E+03 energy without entropy= -0.144788848378E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-111.1818 2 -59.2054 3 -58.4618 4 -58.1817 5 -58.0813
6 -58.4726 7 -58.5843 8 -41.5707 9 -41.5879 10 -41.3413
11 -41.2611 12 -41.2932 13 -41.0757 14 -41.6225 15 -41.5677
16 -41.7923 17 -41.9297 18 -41.7909 19 -43.2568 20 -44.2159
21 -44.1088 22 -44.3147 23 -43.4348 24 -79.3838 25 -79.9510
26 -79.8124 27 -80.1421
E-fermi : -5.9110 XC(G=0): -0.9766 alpha+bet : -0.5049
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.1400 2.00000
2 -26.0784 2.00000
3 -25.7086 2.00000
4 -25.5937 2.00000
5 -25.5811 2.00000
6 -24.7783 2.00000
7 -23.8160 2.00000
8 -23.1791 2.00000
9 -22.7615 2.00000
10 -20.8438 2.00000
11 -18.4252 2.00000
12 -17.4494 2.00000
13 -16.0968 2.00000
14 -13.7046 2.00000
15 -13.5414 2.00000
16 -12.7167 2.00000
17 -12.4647 2.00000
18 -11.4613 2.00000
19 -11.3410 2.00000
20 -11.1519 2.00000
21 -10.6555 2.00000
22 -10.2800 2.00000
23 -10.2447 2.00000
24 -9.8205 2.00000
25 -9.3769 2.00000
26 -8.8891 2.00000
27 -8.6904 2.00000
28 -8.2002 2.00000
29 -8.1376 2.00000
30 -7.9431 2.00000
31 -7.8318 2.00000
32 -7.7210 2.00000
33 -7.5308 2.00000
34 -7.1816 2.00000
35 -7.0237 2.00000
36 -6.7555 2.00000
37 -6.6551 2.00000
38 -6.5622 2.00004
39 -6.0793 1.99996
40 -1.9096 -0.00000
41 -0.5504 0.00000
42 -0.3043 0.00000
43 -0.1952 0.00000
44 0.1149 0.00000
45 0.3952 0.00000
46 0.4670 0.00000
47 0.4811 0.00000
48 0.6253 0.00000
49 0.7309 0.00000
50 0.7977 0.00000
51 0.8716 0.00000
52 0.9360 0.00000
53 1.1398 0.00000
54 1.1900 0.00000
55 1.2279 0.00000
56 1.2399 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-25.211 -0.008 -0.035 -0.013 -0.010 7.661 0.003 0.016
-0.008 -25.196 -0.010 0.030 0.009 0.003 7.654 0.004
-0.035 -0.010 -25.207 0.004 0.011 0.016 0.004 7.659
-0.013 0.030 0.004 -25.212 -0.005 0.006 -0.014 -0.002
-0.010 0.009 0.011 -0.005 -25.217 0.004 -0.004 -0.005
7.661 0.003 0.016 0.006 0.004 2.375 -0.002 -0.007
0.003 7.654 0.004 -0.014 -0.004 -0.002 2.379 -0.002
0.016 0.004 7.659 -0.002 -0.005 -0.007 -0.002 2.377
0.006 -0.014 -0.002 7.662 0.002 -0.003 0.007 -0.000
0.004 -0.004 -0.005 0.002 7.664 -0.001 0.003 0.002
0.003 -0.002 0.001 -0.001 -0.000 -0.002 -0.002 0.000
-0.007 0.005 -0.002 0.002 0.002 0.006 0.001 -0.000
-0.003 0.005 0.001 -0.000 0.002 0.002 0.001 -0.001
-0.000 -0.001 0.007 -0.003 0.000 0.003 -0.001 -0.001
-0.001 -0.000 0.002 0.006 -0.003 -0.001 0.003 -0.003
-0.005 0.008 0.002 -0.001 0.003 0.004 0.002 -0.002
-0.001 -0.002 0.011 -0.004 0.001 0.005 -0.001 -0.001
-0.002 -0.001 0.004 0.010 -0.005 -0.001 0.005 -0.004
total augmentation occupancy for first ion, spin component: 1
2.003 0.000 -0.001 -0.000 -0.001 0.015 -0.000 -0.002 -0.001 -0.006 0.006 0.004 -0.036 -0.108 0.055 0.024
0.000 2.003 -0.001 0.000 0.000 -0.000 0.014 -0.005 0.001 -0.001 -0.005 -0.002 -0.126 0.027 -0.109 0.075
-0.001 -0.001 2.003 0.000 0.000 -0.002 -0.005 0.012 0.004 0.002 0.003 0.001 0.014 -0.015 0.075 -0.010
-0.000 0.000 0.000 2.004 -0.000 -0.001 0.001 0.004 0.019 -0.001 -0.002 0.001 -0.110 0.121 0.018 0.066
-0.001 0.000 0.000 -0.000 2.002 -0.006 -0.001 0.002 -0.001 0.011 -0.000 -0.001 0.051 0.072 0.027 -0.034
0.015 -0.000 -0.002 -0.001 -0.006 0.107 -0.005 -0.000 0.004 -0.045 0.044 -0.004 -0.209 -0.301 0.104 0.077
-0.000 0.014 -0.005 0.001 -0.001 -0.005 0.095 -0.019 0.004 -0.021 -0.038 0.005 -0.186 -0.007 -0.304 0.054
-0.002 -0.005 0.012 0.004 0.002 -0.000 -0.019 0.072 0.031 0.010 0.010 -0.003 0.083 0.154 0.278 -0.025
-0.001 0.001 0.004 0.019 -0.001 0.004 0.004 0.031 0.115 0.006 -0.009 0.008 -0.321 0.274 0.254 0.093
-0.006 -0.001 0.002 -0.001 0.011 -0.045 -0.021 0.010 0.006 0.080 -0.007 0.001 0.235 0.220 0.004 -0.082
0.006 -0.005 0.003 -0.002 -0.000 0.044 -0.038 0.010 -0.009 -0.007 1.713 0.087 0.011 -0.061 0.061 0.027
0.004 -0.002 0.001 0.001 -0.001 -0.004 0.005 -0.003 0.008 0.001 0.087 0.013 -0.034 0.052 -0.021 0.012
-0.036 -0.126 0.014 -0.110 0.051 -0.209 -0.186 0.083 -0.321 0.235 0.011 -0.034 3.740 -0.067 0.194 -1.206
-0.108 0.027 -0.015 0.121 0.072 -0.301 -0.007 0.154 0.274 0.220 -0.061 0.052 -0.067 3.683 0.187 -0.021
0.055 -0.109 0.075 0.018 0.027 0.104 -0.304 0.278 0.254 0.004 0.061 -0.021 0.194 0.187 3.674 -0.026
0.024 0.075 -0.010 0.066 -0.034 0.077 0.054 -0.025 0.093 -0.082 0.027 0.012 -1.206 -0.021 -0.026 0.417
0.065 -0.015 0.009 -0.073 -0.044 0.093 0.007 -0.050 -0.088 -0.073 -0.021 -0.017 -0.021 -1.150 -0.122 0.017
-0.033 0.066 -0.047 -0.013 -0.016 -0.036 0.091 -0.091 -0.091 -0.007 -0.001 0.006 -0.026 -0.122 -1.202 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 7.73819 7.73819 7.73819
Ewald 2818.16699 1327.37079 1447.03624 799.55176 -217.73275 403.11137
Hartree 4104.05229 2762.40210 2754.47894 697.30371 -164.42003 313.28410
E(xc) -330.52912 -330.65401 -330.13662 0.21429 -0.25322 0.26635
Local -7870.95773 -5033.64463 -5119.79833 -1484.03655 356.67491 -721.25964
n-local -102.32698 -102.49605 -101.01048 1.56384 -0.06711 1.43168
augment 209.29291 208.74485 206.74648 -1.43204 2.10916 0.34148
Kinetic 1160.34338 1156.22429 1130.66828 -13.27882 23.43687 3.13073
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.2200720 -4.3144709 -4.2773158 -0.1138023 -0.2521577 0.3060700
in kB -2.0033492 -2.0481622 -2.0305240 -0.0540242 -0.1197041 0.1452973
external PRESSURE = -2.0273451 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
-----------------------------------------------------------------------------------------------
0.268E+02 0.168E+03 -.962E+02 -.244E+02 -.166E+03 0.913E+02 -.245E+01 -.190E+01 0.469E+01 0.501E-02 0.137E-03 0.857E-02
-.209E+02 -.388E+02 0.132E+03 0.217E+02 0.394E+02 -.132E+03 -.757E+00 -.695E+00 0.310E+00 -.156E-02 -.169E-02 0.420E-02
0.399E+02 -.254E+03 0.449E+02 -.400E+02 0.254E+03 -.442E+02 0.213E-01 -.505E+00 -.642E+00 -.823E-04 -.774E-03 0.390E-02
-.102E+03 -.212E+03 -.121E+03 0.102E+03 0.212E+03 0.121E+03 -.479E+00 -.323E-01 -.442E+00 -.376E-03 -.679E-03 0.365E-02
-.249E+03 -.258E+02 -.754E+02 0.249E+03 0.257E+02 0.763E+02 -.421E+00 0.158E+00 -.914E+00 0.138E-02 -.446E-03 0.288E-02
-.218E+03 0.703E+02 0.136E+03 0.218E+03 -.705E+02 -.136E+03 -.701E+00 0.178E+00 -.524E+00 0.113E-02 -.105E-02 0.350E-02
0.387E+02 -.191E+02 0.259E+03 -.383E+02 0.189E+02 -.259E+03 -.323E+00 0.193E+00 0.303E+00 -.439E-02 -.226E-02 0.365E-02
-.126E+02 -.824E+02 0.606E+02 0.138E+02 0.857E+02 -.647E+02 -.118E+01 -.322E+01 0.412E+01 0.753E-04 0.409E-03 0.359E-03
0.611E+02 -.730E+02 -.154E+02 -.660E+02 0.748E+02 0.172E+02 0.491E+01 -.176E+01 -.187E+01 -.442E-03 0.416E-04 0.968E-03
-.470E+02 -.865E+02 -.116E+02 0.497E+02 0.913E+02 0.114E+02 -.271E+01 -.480E+01 0.245E+00 0.164E-03 0.116E-03 0.609E-03
0.432E+01 -.391E+02 -.848E+02 -.641E+01 0.388E+02 0.899E+02 0.210E+01 0.266E+00 -.511E+01 -.298E-03 -.265E-03 0.872E-03
-.955E+02 -.218E+02 -.250E+01 0.101E+03 0.233E+02 0.199E+01 -.531E+01 -.144E+01 0.499E+00 0.433E-03 -.146E-03 0.474E-03
-.529E+02 0.329E+02 -.646E+02 0.527E+02 -.365E+02 0.689E+02 0.274E+00 0.363E+01 -.434E+01 -.830E-04 -.529E-03 0.975E-03
-.560E+02 0.773E+02 0.274E+02 0.572E+02 -.826E+02 -.277E+02 -.113E+01 0.538E+01 0.292E+00 0.407E-03 -.447E-03 0.743E-03
-.656E+02 -.198E+02 0.765E+02 0.679E+02 0.219E+02 -.809E+02 -.232E+01 -.214E+01 0.432E+01 0.805E-03 -.129E-04 0.244E-03
-.243E+02 -.398E+02 0.850E+02 0.269E+02 0.428E+02 -.886E+02 -.262E+01 -.304E+01 0.358E+01 -.297E-04 0.437E-03 -.585E-03
0.646E+02 -.323E+02 0.521E+02 -.697E+02 0.339E+02 -.523E+02 0.515E+01 -.168E+01 0.153E+00 -.935E-03 -.153E-03 0.161E-03
-.165E+01 0.595E+02 0.723E+02 0.180E+01 -.647E+02 -.741E+02 -.153E+00 0.520E+01 0.190E+01 -.516E-03 -.317E-03 0.226E-03
0.923E+02 0.448E+02 0.529E+02 -.991E+02 -.434E+02 -.565E+02 0.683E+01 -.147E+01 0.359E+01 0.121E-02 -.934E-04 0.462E-03
0.744E+02 0.300E+02 -.109E+03 -.774E+02 -.336E+02 0.115E+03 0.306E+01 0.373E+01 -.636E+01 -.113E-02 -.606E-03 0.336E-02
0.165E+02 0.847E+02 -.104E+03 -.195E+02 -.903E+02 0.109E+03 0.301E+01 0.552E+01 -.516E+01 0.109E-02 0.628E-03 0.411E-04
0.227E+02 -.478E+02 0.981E+02 -.212E+02 0.523E+02 -.105E+03 -.163E+01 -.444E+01 0.680E+01 -.116E-02 0.412E-03 -.688E-03
0.471E+02 -.467E+02 -.415E+02 -.454E+02 0.507E+02 0.477E+02 -.170E+01 -.405E+01 -.618E+01 -.673E-03 0.131E-02 0.123E-03
0.806E+02 0.471E+03 0.723E+02 -.576E+02 -.500E+03 -.630E+02 -.230E+02 0.291E+02 -.929E+01 0.401E-02 0.180E-02 -.320E-02
0.327E+03 -.218E+03 -.214E+03 -.328E+03 0.248E+03 0.194E+03 0.111E+01 -.299E+02 0.206E+02 0.215E-02 0.178E-01 -.112E-01
-.229E+03 0.131E+03 -.380E+03 0.260E+03 -.108E+03 0.375E+03 -.304E+02 -.228E+02 0.498E+01 0.799E-02 -.894E-02 0.100E-01
0.310E+03 0.781E+02 0.138E+03 -.328E+03 -.119E+03 -.134E+03 0.187E+02 0.405E+02 -.355E+01 0.147E-03 -.146E-02 -.154E-01
-----------------------------------------------------------------------------------------------
0.321E+02 -.100E+02 -.120E+02 0.568E-13 -.426E-13 0.000E+00 -.322E+02 0.997E+01 0.120E+02 0.143E-01 0.326E-02 0.189E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.63790 7.45113 8.06663 -0.062456 -0.002869 -0.256248
8.70405 8.74261 6.61199 -0.053632 -0.060006 0.067705
8.69607 10.18735 7.14066 -0.005253 0.045975 -0.002640
9.80804 10.25727 8.21000 -0.004820 0.007929 0.000372
10.74007 9.04141 7.94205 -0.000712 0.010454 -0.027207
10.19899 8.38044 6.66123 0.033406 0.001696 -0.017916
8.06043 8.57615 5.23787 0.005551 0.021518 0.002917
8.94887 10.84110 6.28390 0.012894 0.001660 -0.004202
7.71641 10.52537 7.51182 0.011896 -0.006157 -0.016484
10.34748 11.21315 8.15148 -0.010586 0.002602 0.011926
9.38096 10.19771 9.22203 0.006928 -0.002023 0.010002
11.79322 9.33431 7.83227 0.004433 0.009264 -0.012762
10.68442 8.33410 8.78081 0.028741 0.000638 0.007435
10.40914 7.30064 6.60722 -0.012975 0.018023 -0.007032
10.66737 8.83507 5.76579 -0.014687 0.004636 0.007215
8.60600 9.20576 4.51077 0.005848 -0.017749 0.016847
7.01108 8.91023 5.22322 0.012000 -0.000378 0.014627
8.09348 7.53931 4.87217 -0.004425 -0.007040 0.028796
6.08004 5.89167 7.01510 0.061860 0.005332 0.021118
5.62272 7.94150 9.54609 0.046622 0.144175 -0.111230
8.42015 6.43369 10.23693 0.010201 -0.093817 0.014087
4.92344 7.94896 5.77307 -0.088464 0.057917 -0.055504
4.96007 7.96244 7.34346 -0.017493 -0.043707 -0.010124
6.93428 5.68167 7.46175 0.022255 0.071420 0.057740
5.98060 8.41934 8.77063 -0.032717 -0.046581 0.089151
8.80462 7.09602 9.63626 0.037943 -0.070283 0.156677
4.71953 7.40742 6.55274 0.007643 -0.052631 0.014734
-----------------------------------------------------------------------------------
total drift: -0.017408 -0.030188 -0.006921
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -144.7772300711 eV
energy without entropy= -144.7888483781 energy(sigma->0) = -144.78110284
d Force = 0.6153213E-02[ 0.553E-02, 0.677E-02] d Energy = 0.6059563E-02 0.937E-04
d Force = 0.6910735E+00[ 0.784E+00, 0.598E+00] d Ewald = 0.6910315E+00 0.421E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.101E-01 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 10.9183
eigenvalue spectrum of G is 63.3331 32.7600 23.5880 23.5880 6.0064 6.0064 1.8459 1.8459 1.1957 1.1957
0.7773 0.7773 0.7029 0.0280 0.1242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 1) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) : 0.2070376E-01 (-0.6413454E+00)
number of electron 78.0000005 magnetization
augmentation part 10.9155067 magnetization
free energy = -0.144756516752E+03 energy without entropy= -0.144768133647E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 2) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1196389E-01 (-0.1490329E-01)
number of electron 78.0000005 magnetization
augmentation part 10.9168186 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0327
1.0327
free energy = -0.144768480639E+03 energy without entropy= -0.144780116252E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 3) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1135164E-03 (-0.4828635E-03)
number of electron 78.0000005 magnetization
augmentation part 10.9160581 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5721
1.0631 2.0812
free energy = -0.144768594156E+03 energy without entropy= -0.144780229806E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 4) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.5822936E-03 (-0.2184474E-03)
number of electron 78.0000005 magnetization
augmentation part 10.9168540 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4373
2.2648 1.0235 1.0235
free energy = -0.144769176449E+03 energy without entropy= -0.144780811797E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 5) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.4287324E-04 (-0.4172966E-04)
number of electron 78.0000005 magnetization
augmentation part 10.9164023 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4076
2.3977 1.2559 1.2559 0.7210
free energy = -0.144769219322E+03 energy without entropy= -0.144780863900E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 6) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.2994861E-04 (-0.8202968E-05)
number of electron 78.0000005 magnetization
augmentation part 10.9162476 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4220
2.4094 1.6900 0.9863 1.0123 1.0123
free energy = -0.144769249271E+03 energy without entropy= -0.144780896688E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 7) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) :-0.2894202E-04 (-0.2903677E-05)
number of electron 78.0000005 magnetization
augmentation part 10.9163498 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4093
2.6138 2.0451 1.0011 1.0011 0.9788 0.8162
free energy = -0.144769278213E+03 energy without entropy= -0.144780922932E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 8) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.3113699E-04 (-0.7574329E-06)
number of electron 78.0000005 magnetization
augmentation part 10.9163954 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3997
2.6963 2.1429 1.1302 1.1302 0.8546 0.9219 0.9219
free energy = -0.144769309350E+03 energy without entropy= -0.144780954976E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 9) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.3565259E-04 (-0.4696906E-06)
number of electron 78.0000005 magnetization
augmentation part 10.9164145 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4513
2.6538 2.4695 1.3639 1.3639 0.9807 0.9807 0.8992 0.8992
free energy = -0.144769345003E+03 energy without entropy= -0.144780992041E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 10) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.4799441E-04 (-0.5119487E-06)
number of electron 78.0000005 magnetization
augmentation part 10.9164081 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5621
3.4908 2.5738 1.8275 1.3555 0.9888 0.9888 0.8387 0.9974 0.9974
free energy = -0.144769392997E+03 energy without entropy= -0.144781040845E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 11) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.2665576E-04 (-0.2428567E-06)
number of electron 78.0000005 magnetization
augmentation part 10.9164211 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6530
4.2517 2.6397 2.1499 1.3686 1.3686 0.9909 0.9909 1.0242 0.8726 0.8726
free energy = -0.144769419653E+03 energy without entropy= -0.144781067484E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 12) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.1963639E-04 (-0.1662367E-06)
number of electron 78.0000005 magnetization
augmentation part 10.9164244 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7118
5.3174 2.6329 2.2384 1.4551 1.4551 1.0024 1.0024 1.0122 1.0122 0.8669
0.8344
free energy = -0.144769439289E+03 energy without entropy= -0.144781086949E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 13) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.6690328E-05 (-0.4427934E-07)
number of electron 78.0000005 magnetization
augmentation part 10.9164244 magnetization
free energy = -0.144769445980E+03 energy without entropy= -0.144781093753E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-111.1931 2 -59.2308 3 -58.4801 4 -58.1883 5 -58.0883
6 -58.4893 7 -58.6105 8 -41.5882 9 -41.6097 10 -41.3421
11 -41.2667 12 -41.2958 13 -41.0735 14 -41.6403 15 -41.5782
16 -41.8140 17 -41.9644 18 -41.8115 19 -43.3140 20 -44.2676
21 -44.0804 22 -44.3205 23 -43.4319 24 -79.4230 25 -79.9371
26 -79.7529 27 -80.1531
E-fermi : -5.9502 XC(G=0): -0.9577 alpha+bet : -0.5049
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.1329 2.00000
2 -26.0997 2.00000
3 -25.7130 2.00000
4 -25.6064 2.00000
5 -25.5923 2.00000
6 -24.7822 2.00000
7 -23.8275 2.00000
8 -23.1663 2.00000
9 -22.7927 2.00000
10 -20.8649 2.00000
11 -18.4478 2.00000
12 -17.4640 2.00000
13 -16.1083 2.00000
14 -13.7157 2.00000
15 -13.5632 2.00000
16 -12.7084 2.00000
17 -12.4671 2.00000
18 -11.4736 2.00000
19 -11.3494 2.00000
20 -11.1393 2.00000
21 -10.6670 2.00000
22 -10.2988 2.00000
23 -10.2658 2.00000
24 -9.8351 2.00000
25 -9.3717 2.00000
26 -8.8973 2.00000
27 -8.7235 2.00000
28 -8.2169 2.00000
29 -8.1547 2.00000
30 -7.9480 2.00000
31 -7.8384 2.00000
32 -7.7333 2.00000
33 -7.4997 2.00000
34 -7.1741 2.00000
35 -7.0393 2.00000
36 -6.7537 2.00000
37 -6.6268 2.00002
38 -6.5777 2.00009
39 -6.1186 1.99990
40 -1.9001 -0.00000
41 -0.5535 0.00000
42 -0.3071 0.00000
43 -0.1949 0.00000
44 0.1191 0.00000
45 0.4074 0.00000
46 0.4734 0.00000
47 0.4864 0.00000
48 0.6169 0.00000
49 0.7431 0.00000
50 0.8046 0.00000
51 0.8909 0.00000
52 0.9813 0.00000
53 1.1462 0.00000
54 1.1870 0.00000
55 1.2354 0.00000
56 1.2527 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-25.221 -0.010 -0.037 -0.013 -0.010 7.667 0.005 0.017
-0.010 -25.204 -0.010 0.032 0.010 0.005 7.658 0.004
-0.037 -0.010 -25.216 0.003 0.012 0.017 0.004 7.664
-0.013 0.032 0.003 -25.222 -0.007 0.006 -0.015 -0.001
-0.010 0.010 0.012 -0.007 -25.227 0.004 -0.004 -0.006
7.667 0.005 0.017 0.006 0.004 2.373 -0.002 -0.008
0.005 7.658 0.004 -0.015 -0.004 -0.002 2.377 -0.002
0.017 0.004 7.664 -0.001 -0.006 -0.008 -0.002 2.375
0.006 -0.015 -0.001 7.667 0.003 -0.003 0.007 -0.001
0.004 -0.004 -0.006 0.003 7.669 -0.001 0.003 0.002
0.003 -0.002 0.001 -0.001 -0.001 -0.002 -0.002 0.000
-0.008 0.005 -0.002 0.002 0.002 0.006 0.001 0.000
-0.003 0.005 0.001 -0.000 0.001 0.002 0.000 -0.001
-0.000 -0.001 0.006 -0.003 0.000 0.002 -0.001 -0.001
-0.001 -0.000 0.002 0.005 -0.003 -0.001 0.002 -0.002
-0.005 0.007 0.001 -0.001 0.003 0.003 0.001 -0.001
-0.001 -0.002 0.009 -0.003 0.001 0.005 -0.001 -0.002
-0.001 -0.001 0.004 0.009 -0.005 -0.002 0.005 -0.004
total augmentation occupancy for first ion, spin component: 1
2.003 0.000 -0.001 -0.000 -0.001 0.015 -0.001 -0.003 -0.001 -0.006 0.006 0.005 -0.036 -0.107 0.053 0.024
0.000 2.003 -0.001 0.000 0.000 -0.001 0.014 -0.005 0.001 -0.001 -0.005 -0.002 -0.122 0.027 -0.108 0.072
-0.001 -0.001 2.003 0.000 0.000 -0.003 -0.005 0.012 0.004 0.002 0.002 0.000 0.018 -0.010 0.074 -0.012
-0.000 0.000 0.000 2.003 -0.000 -0.001 0.001 0.004 0.019 -0.001 -0.002 0.000 -0.109 0.118 0.022 0.066
-0.001 0.000 0.000 -0.000 2.002 -0.006 -0.001 0.002 -0.001 0.011 -0.001 -0.001 0.056 0.072 0.027 -0.036
0.015 -0.001 -0.003 -0.001 -0.006 0.106 -0.006 -0.002 0.005 -0.045 0.047 -0.004 -0.211 -0.300 0.103 0.077
-0.001 0.014 -0.005 0.001 -0.001 -0.006 0.096 -0.018 0.005 -0.021 -0.038 0.006 -0.189 -0.001 -0.304 0.056
-0.003 -0.005 0.012 0.004 0.002 -0.002 -0.018 0.071 0.030 0.012 0.008 -0.003 0.093 0.153 0.275 -0.028
-0.001 0.001 0.004 0.019 -0.001 0.005 0.005 0.030 0.114 0.004 -0.013 0.007 -0.320 0.262 0.249 0.093
-0.006 -0.001 0.002 -0.001 0.011 -0.045 -0.021 0.012 0.004 0.081 -0.009 0.000 0.244 0.219 0.002 -0.085
0.006 -0.005 0.002 -0.002 -0.001 0.047 -0.038 0.008 -0.013 -0.009 1.714 0.087 0.007 -0.070 0.054 0.029
0.005 -0.002 0.000 0.000 -0.001 -0.004 0.006 -0.003 0.007 0.000 0.087 0.013 -0.035 0.050 -0.023 0.012
-0.036 -0.122 0.018 -0.109 0.056 -0.211 -0.189 0.093 -0.320 0.244 0.007 -0.035 3.784 -0.059 0.242 -1.223
-0.107 0.027 -0.010 0.118 0.072 -0.300 -0.001 0.153 0.262 0.219 -0.070 0.050 -0.059 3.661 0.130 -0.025
0.053 -0.108 0.074 0.022 0.027 0.103 -0.304 0.275 0.249 0.002 0.054 -0.023 0.242 0.130 3.644 -0.044
0.024 0.072 -0.012 0.066 -0.036 0.077 0.056 -0.028 0.093 -0.085 0.029 0.012 -1.223 -0.025 -0.044 0.424
0.065 -0.016 0.005 -0.072 -0.044 0.092 0.004 -0.049 -0.084 -0.073 -0.018 -0.016 -0.025 -1.140 -0.099 0.019
-0.032 0.065 -0.046 -0.016 -0.016 -0.036 0.091 -0.090 -0.088 -0.006 0.002 0.007 -0.045 -0.099 -1.190 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.73819 7.73819 7.73819
Ewald 2818.01801 1325.02463 1449.80825 809.90025 -221.38981 384.86412
Hartree 4102.37776 2759.18337 2758.83309 701.67558 -167.70056 302.50083
E(xc) -330.54333 -330.68011 -330.16987 0.23729 -0.25211 0.23921
Local -7868.13244 -5028.22740 -5127.70356 -1497.63446 363.57627 -693.57700
n-local -102.49223 -102.37447 -101.11980 1.77230 -0.05000 1.16347
augment 209.24511 208.71017 206.83583 -1.54325 2.10275 0.47162
Kinetic 1159.57822 1156.48621 1131.55143 -14.36272 23.43334 4.53082
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.2107064 -4.1393980 -4.2264598 0.0449898 -0.2801091 0.1930754
in kB -1.9989032 -1.9650518 -2.0063816 0.0213575 -0.1329732 0.0916566
external PRESSURE = -1.9901122 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
-----------------------------------------------------------------------------------------------
0.246E+02 0.165E+03 -.891E+02 -.222E+02 -.163E+03 0.846E+02 -.235E+01 -.179E+01 0.448E+01 -.167E-04 -.477E-03 0.104E-02
-.207E+02 -.389E+02 0.132E+03 0.215E+02 0.396E+02 -.132E+03 -.765E+00 -.691E+00 0.280E+00 0.133E-03 0.112E-04 0.263E-03
0.401E+02 -.254E+03 0.445E+02 -.401E+02 0.254E+03 -.438E+02 0.713E-03 -.544E+00 -.650E+00 0.165E-03 0.156E-04 0.118E-03
-.102E+03 -.212E+03 -.121E+03 0.102E+03 0.212E+03 0.121E+03 -.467E+00 -.195E-01 -.480E+00 0.175E-04 -.830E-04 0.421E-04
-.249E+03 -.255E+02 -.758E+02 0.249E+03 0.253E+02 0.768E+02 -.420E+00 0.157E+00 -.919E+00 -.129E-03 0.765E-05 0.806E-04
-.218E+03 0.705E+02 0.136E+03 0.218E+03 -.706E+02 -.135E+03 -.732E+00 0.190E+00 -.553E+00 0.410E-04 0.534E-04 0.130E-03
0.386E+02 -.192E+02 0.259E+03 -.383E+02 0.191E+02 -.259E+03 -.338E+00 0.155E+00 0.296E+00 0.251E-03 0.108E-03 -.629E-04
-.127E+02 -.824E+02 0.606E+02 0.139E+02 0.856E+02 -.647E+02 -.120E+01 -.321E+01 0.412E+01 0.324E-04 0.402E-04 -.984E-05
0.611E+02 -.730E+02 -.153E+02 -.661E+02 0.748E+02 0.172E+02 0.492E+01 -.177E+01 -.186E+01 0.259E-04 0.176E-05 0.249E-04
-.471E+02 -.864E+02 -.115E+02 0.498E+02 0.912E+02 0.112E+02 -.271E+01 -.479E+01 0.257E+00 -.717E-05 -.180E-04 -.108E-04
0.423E+01 -.391E+02 -.848E+02 -.634E+01 0.389E+02 0.900E+02 0.210E+01 0.255E+00 -.513E+01 0.811E-05 -.341E-04 -.425E-04
-.955E+02 -.216E+02 -.265E+01 0.101E+03 0.231E+02 0.215E+01 -.530E+01 -.143E+01 0.486E+00 -.421E-04 0.526E-05 0.111E-05
-.528E+02 0.330E+02 -.646E+02 0.525E+02 -.366E+02 0.689E+02 0.281E+00 0.363E+01 -.433E+01 -.451E-04 0.191E-04 -.267E-04
-.561E+02 0.772E+02 0.277E+02 0.572E+02 -.826E+02 -.280E+02 -.114E+01 0.538E+01 0.323E+00 0.289E-06 -.119E-04 0.131E-04
-.655E+02 -.201E+02 0.765E+02 0.678E+02 0.222E+02 -.807E+02 -.230E+01 -.216E+01 0.430E+01 0.151E-04 0.154E-04 -.154E-04
-.246E+02 -.401E+02 0.848E+02 0.272E+02 0.432E+02 -.883E+02 -.265E+01 -.307E+01 0.354E+01 0.649E-04 0.444E-04 -.460E-04
0.646E+02 -.321E+02 0.524E+02 -.698E+02 0.337E+02 -.526E+02 0.516E+01 -.167E+01 0.193E+00 -.333E-04 0.334E-04 -.975E-05
-.198E+01 0.594E+02 0.724E+02 0.216E+01 -.646E+02 -.743E+02 -.189E+00 0.518E+01 0.192E+01 0.400E-04 -.750E-04 -.399E-04
0.935E+02 0.454E+02 0.518E+02 -.100E+03 -.440E+02 -.554E+02 0.692E+01 -.142E+01 0.353E+01 0.457E-04 -.596E-04 0.333E-04
0.749E+02 0.328E+02 -.108E+03 -.780E+02 -.367E+02 0.114E+03 0.313E+01 0.400E+01 -.635E+01 0.817E-04 0.329E-04 -.751E-04
0.180E+02 0.836E+02 -.105E+03 -.211E+02 -.892E+02 0.110E+03 0.314E+01 0.546E+01 -.522E+01 -.509E-04 0.170E-04 -.798E-04
0.201E+02 -.473E+02 0.979E+02 -.183E+02 0.517E+02 -.105E+03 -.192E+01 -.437E+01 0.673E+01 -.290E-04 -.717E-05 -.397E-05
0.474E+02 -.465E+02 -.420E+02 -.458E+02 0.504E+02 0.482E+02 -.166E+01 -.398E+01 -.618E+01 0.133E-05 -.235E-05 0.444E-04
0.806E+02 0.473E+03 0.713E+02 -.572E+02 -.502E+03 -.620E+02 -.233E+02 0.291E+02 -.922E+01 0.212E-03 -.330E-03 0.506E-03
0.326E+03 -.217E+03 -.218E+03 -.327E+03 0.248E+03 0.198E+03 0.908E+00 -.308E+02 0.197E+02 0.115E-03 -.508E-03 0.986E-03
-.228E+03 0.130E+03 -.378E+03 0.259E+03 -.107E+03 0.373E+03 -.306E+02 -.225E+02 0.517E+01 -.417E-03 -.673E-04 -.289E-04
0.311E+03 0.764E+02 0.138E+03 -.331E+03 -.116E+03 -.135E+03 0.199E+02 0.400E+02 -.313E+01 -.348E-03 0.216E-03 0.237E-03
-----------------------------------------------------------------------------------------------
0.316E+02 -.942E+01 -.113E+02 -.114E-12 0.213E-12 -.171E-12 -.316E+02 0.940E+01 0.113E+02 0.131E-03 -.105E-02 0.307E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.63289 7.45154 8.05427 0.053413 0.018681 0.030535
8.70180 8.74173 6.61039 -0.008933 0.005332 0.024400
8.69601 10.18798 7.13824 -0.007233 0.016341 0.000246
9.80770 10.25713 8.20753 0.022311 0.021509 -0.011260
10.73848 9.03969 7.93957 0.012498 0.015221 0.009410
10.19767 8.38118 6.65903 0.028459 0.010396 -0.047425
8.06673 8.58102 5.23240 0.011511 -0.017454 -0.021778
8.95142 10.83943 6.28045 0.006042 -0.001679 -0.000200
7.71632 10.52715 7.50706 0.003860 0.004911 -0.007056
10.34835 11.21270 8.14648 -0.014909 -0.010397 0.013992
9.38289 10.19996 9.22011 -0.004801 -0.007180 0.018232
11.79278 9.33080 7.83178 -0.009907 0.008325 -0.015586
10.68133 8.33195 8.77834 0.022140 0.006311 0.002455
10.40887 7.30220 6.59918 -0.007525 0.008871 0.001479
10.66376 8.84090 5.76407 -0.025028 -0.008738 0.022964
8.61707 9.21538 4.51308 -0.001532 -0.019865 0.012436
7.01726 8.91267 5.21059 -0.005926 0.005336 0.015216
8.10629 7.54547 4.86162 -0.012772 0.011857 0.031509
6.07440 5.88348 7.03456 0.019114 -0.004026 -0.012968
5.62193 7.90831 9.54244 -0.033269 0.024064 0.085450
8.39941 6.44774 10.24088 -0.031051 -0.155254 0.064458
4.95154 7.95140 5.78485 -0.102148 0.045474 -0.036528
4.95091 7.96570 7.35621 -0.020491 -0.070469 -0.055424
6.93422 5.68003 7.47061 0.008503 -0.009410 0.024647
5.97976 8.40701 8.78667 0.048592 0.083639 -0.147408
8.79678 7.09766 9.63801 0.015390 0.027800 -0.039939
4.71290 7.41560 6.55952 0.033694 -0.009596 0.038142
-----------------------------------------------------------------------------------
total drift: 0.000628 -0.029375 -0.006031
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -144.7694459795 eV
energy without entropy= -144.7810937533 energy(sigma->0) = -144.77332857
d Force =-0.7700735E-02[-0.115E-01,-0.386E-02] d Energy =-0.7784092E-02 0.834E-04
d Force =-0.2764685E+00[-0.241E-01,-0.529E+00] d Ewald =-0.2768761E+00 0.408E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.552E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 9.7029
eigenvalue spectrum of G is 63.5614 29.6502 29.6502 4.8279 4.8279 4.2606 1.8139 1.8139 1.2093 1.2093
0.8176 0.8176 0.4625 0.4625 0.1593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 1) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.2008249E-03 (-0.4998465E+00)
number of electron 78.0000008 magnetization
augmentation part 10.9163217 magnetization
free energy = -0.144769640114E+03 energy without entropy= -0.144781303829E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 2) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.9064997E-02 (-0.1148053E-01)
number of electron 78.0000008 magnetization
augmentation part 10.9168186 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0238
1.0238
free energy = -0.144778705111E+03 energy without entropy= -0.144790343728E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 3) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) : 0.1746178E-04 (-0.2733268E-03)
number of electron 78.0000008 magnetization
augmentation part 10.9159274 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6085
0.9799 2.2371
free energy = -0.144778687649E+03 energy without entropy= -0.144790330696E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 4) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.7306146E-03 (-0.2101608E-03)
number of electron 78.0000008 magnetization
augmentation part 10.9143618 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4609
2.3063 1.0382 1.0382
free energy = -0.144779418263E+03 energy without entropy= -0.144791063005E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 5) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1325093E-04 (-0.4664085E-04)
number of electron 78.0000008 magnetization
augmentation part 10.9154147 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3364
2.3808 1.1160 1.1160 0.7326
free energy = -0.144779431514E+03 energy without entropy= -0.144791068993E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 6) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1948326E-04 (-0.4924071E-05)
number of electron 78.0000008 magnetization
augmentation part 10.9154859 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3861
2.4141 1.2614 1.0681 1.0935 1.0935
free energy = -0.144779450998E+03 energy without entropy= -0.144791088579E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 7) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.2995848E-04 (-0.1684485E-05)
number of electron 78.0000008 magnetization
augmentation part 10.9154246 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3766
2.5692 1.8469 1.0346 1.0346 1.0443 0.7301
free energy = -0.144779480956E+03 energy without entropy= -0.144791119817E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 8) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.2645508E-04 (-0.5360880E-06)
number of electron 78.0000008 magnetization
augmentation part 10.9153837 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3822
2.6375 2.0809 0.9513 1.0310 1.0310 0.9718 0.9718
free energy = -0.144779507411E+03 energy without entropy= -0.144791145688E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 9) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.2964729E-04 (-0.3851051E-06)
number of electron 78.0000008 magnetization
augmentation part 10.9153752 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4597
2.7233 2.2643 1.3857 1.3857 1.0346 1.0346 0.9247 0.9247
free energy = -0.144779537058E+03 energy without entropy= -0.144791174553E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 10) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.4703148E-04 (-0.3189248E-06)
number of electron 78.0000008 magnetization
augmentation part 10.9153801 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5556
3.5128 2.5197 1.7041 1.0193 1.0193 1.2996 0.8749 1.0255 1.0255
free energy = -0.144779584090E+03 energy without entropy= -0.144791221407E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 11) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.2425855E-04 (-0.1560290E-06)
number of electron 78.0000008 magnetization
augmentation part 10.9153797 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6357
4.3207 2.5312 1.8853 1.0418 1.0418 1.3135 1.3135 0.9281 0.9908 0.9908
free energy = -0.144779608349E+03 energy without entropy= -0.144791245497E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 12) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.1826534E-04 (-0.8097600E-07)
number of electron 78.0000008 magnetization
augmentation part 10.9153683 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7595
5.4338 2.6517 2.3947 1.6941 1.0220 1.0220 1.2420 1.0542 1.0542 0.8928
0.8928
free energy = -0.144779626614E+03 energy without entropy= -0.144791263773E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 13) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.1151189E-04 (-0.5137108E-07)
number of electron 78.0000008 magnetization
augmentation part 10.9153707 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7874
6.2453 2.7462 2.4218 1.7078 1.0262 1.0262 1.2419 1.1362 1.1362 0.9577
0.9577 0.8455
free energy = -0.144779638126E+03 energy without entropy= -0.144791275375E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 14) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.4570680E-05 (-0.1586899E-07)
number of electron 78.0000008 magnetization
augmentation part 10.9153707 magnetization
free energy = -0.144779642696E+03 energy without entropy= -0.144791279926E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-111.1839 2 -59.2087 3 -58.4654 4 -58.1790 5 -58.0790
6 -58.4758 7 -58.5927 8 -41.5804 9 -41.5843 10 -41.3435
11 -41.2522 12 -41.2904 13 -41.0664 14 -41.6277 15 -41.5751
16 -41.8048 17 -41.9357 18 -41.8015 19 -43.2826 20 -44.2401
21 -44.0492 22 -44.2938 23 -43.4540 24 -79.4115 25 -79.9365
26 -79.7583 27 -80.1617
E-fermi : -5.9374 XC(G=0): -0.9670 alpha+bet : -0.5049
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.1229 2.00000
2 -26.0889 2.00000
3 -25.7094 2.00000
4 -25.5961 2.00000
5 -25.5841 2.00000
6 -24.7807 2.00000
7 -23.8083 2.00000
8 -23.1555 2.00000
9 -22.7762 2.00000
10 -20.8459 2.00000
11 -18.4316 2.00000
12 -17.4504 2.00000
13 -16.0976 2.00000
14 -13.7048 2.00000
15 -13.5554 2.00000
16 -12.7220 2.00000
17 -12.4562 2.00000
18 -11.4622 2.00000
19 -11.3365 2.00000
20 -11.1361 2.00000
21 -10.6549 2.00000
22 -10.2919 2.00000
23 -10.2500 2.00000
24 -9.8235 2.00000
25 -9.3708 2.00000
26 -8.8957 2.00000
27 -8.7031 2.00000
28 -8.2006 2.00000
29 -8.1369 2.00000
30 -7.9388 2.00000
31 -7.8306 2.00000
32 -7.7174 2.00000
33 -7.4996 2.00000
34 -7.1712 2.00000
35 -7.0348 2.00000
36 -6.7604 2.00000
37 -6.6290 2.00001
38 -6.5711 2.00007
39 -6.1057 1.99992
40 -1.8910 -0.00000
41 -0.5536 0.00000
42 -0.3001 0.00000
43 -0.1900 0.00000
44 0.1215 0.00000
45 0.4025 0.00000
46 0.4681 0.00000
47 0.4863 0.00000
48 0.6262 0.00000
49 0.7399 0.00000
50 0.8009 0.00000
51 0.8865 0.00000
52 0.9517 0.00000
53 1.1441 0.00000
54 1.1972 0.00000
55 1.2364 0.00000
56 1.2556 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-25.213 -0.010 -0.036 -0.013 -0.010 7.662 0.004 0.017
-0.010 -25.197 -0.010 0.031 0.010 0.004 7.655 0.004
-0.036 -0.010 -25.209 0.003 0.012 0.017 0.004 7.660
-0.013 0.031 0.003 -25.215 -0.006 0.006 -0.015 -0.001
-0.010 0.010 0.012 -0.006 -25.218 0.004 -0.004 -0.006
7.662 0.004 0.017 0.006 0.004 2.375 -0.002 -0.008
0.004 7.655 0.004 -0.015 -0.004 -0.002 2.379 -0.002
0.017 0.004 7.660 -0.001 -0.006 -0.008 -0.002 2.377
0.006 -0.015 -0.001 7.664 0.003 -0.003 0.007 -0.001
0.004 -0.004 -0.006 0.003 7.665 -0.001 0.003 0.002
0.003 -0.002 0.001 -0.001 -0.001 -0.002 -0.002 0.000
-0.008 0.005 -0.001 0.002 0.002 0.005 0.001 -0.000
-0.003 0.005 0.001 -0.000 0.002 0.002 0.000 -0.001
-0.000 -0.001 0.006 -0.003 0.000 0.002 -0.001 -0.002
-0.001 -0.000 0.002 0.005 -0.003 -0.001 0.002 -0.002
-0.006 0.007 0.002 -0.001 0.003 0.003 0.001 -0.001
-0.001 -0.002 0.010 -0.004 0.001 0.005 -0.001 -0.002
-0.002 -0.001 0.004 0.009 -0.005 -0.001 0.005 -0.004
total augmentation occupancy for first ion, spin component: 1
2.003 0.000 -0.001 -0.000 -0.001 0.016 -0.001 -0.002 -0.001 -0.006 0.006 0.004 -0.035 -0.108 0.055 0.023
0.000 2.003 -0.001 0.000 0.000 -0.001 0.014 -0.005 0.001 -0.001 -0.005 -0.002 -0.125 0.028 -0.109 0.074
-0.001 -0.001 2.003 0.000 0.000 -0.002 -0.005 0.012 0.004 0.002 0.002 0.000 0.017 -0.012 0.074 -0.011
-0.000 0.000 0.000 2.003 -0.000 -0.001 0.001 0.004 0.019 -0.001 -0.002 0.000 -0.110 0.119 0.019 0.066
-0.001 0.000 0.000 -0.000 2.002 -0.006 -0.001 0.002 -0.001 0.011 -0.001 -0.001 0.054 0.072 0.028 -0.035
0.016 -0.001 -0.002 -0.001 -0.006 0.108 -0.007 -0.001 0.005 -0.045 0.047 -0.004 -0.212 -0.302 0.106 0.078
-0.001 0.014 -0.005 0.001 -0.001 -0.007 0.096 -0.019 0.005 -0.021 -0.038 0.005 -0.192 -0.001 -0.306 0.056
-0.002 -0.005 0.012 0.004 0.002 -0.001 -0.019 0.071 0.030 0.011 0.008 -0.003 0.089 0.151 0.276 -0.027
-0.001 0.001 0.004 0.019 -0.001 0.005 0.005 0.030 0.114 0.005 -0.012 0.007 -0.322 0.265 0.246 0.093
-0.006 -0.001 0.002 -0.001 0.011 -0.045 -0.021 0.011 0.005 0.081 -0.009 0.000 0.241 0.218 0.003 -0.084
0.006 -0.005 0.002 -0.002 -0.001 0.047 -0.038 0.008 -0.012 -0.009 1.714 0.087 0.012 -0.075 0.056 0.027
0.004 -0.002 0.000 0.000 -0.001 -0.004 0.005 -0.003 0.007 0.000 0.087 0.013 -0.034 0.049 -0.023 0.012
-0.035 -0.125 0.017 -0.110 0.054 -0.212 -0.192 0.089 -0.322 0.241 0.012 -0.034 3.792 -0.062 0.232 -1.226
-0.108 0.028 -0.012 0.119 0.072 -0.302 -0.001 0.151 0.265 0.218 -0.075 0.049 -0.062 3.661 0.137 -0.023
0.055 -0.109 0.074 0.019 0.028 0.106 -0.306 0.276 0.246 0.003 0.056 -0.023 0.232 0.137 3.654 -0.040
0.023 0.074 -0.011 0.066 -0.035 0.078 0.056 -0.027 0.093 -0.084 0.027 0.012 -1.226 -0.023 -0.040 0.425
0.066 -0.016 0.007 -0.072 -0.044 0.093 0.004 -0.049 -0.085 -0.073 -0.016 -0.016 -0.023 -1.141 -0.103 0.018
-0.033 0.066 -0.046 -0.014 -0.017 -0.037 0.092 -0.090 -0.087 -0.006 0.001 0.007 -0.040 -0.102 -1.193 0.008
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.73819 7.73819 7.73819
Ewald 2816.92851 1334.27802 1445.64458 805.00834 -217.92790 397.04081
Hartree 4103.64422 2766.56204 2754.87398 700.08448 -164.46963 310.19067
E(xc) -330.53531 -330.64815 -330.14533 0.22213 -0.25488 0.25655
Local -7869.33011 -5044.49309 -5119.11913 -1492.04626 356.93420 -712.26258
n-local -102.40557 -102.27410 -101.09605 1.73576 -0.06674 1.21441
augment 209.30189 208.68230 206.79694 -1.48861 2.10581 0.39223
Kinetic 1160.38016 1155.96140 1130.90297 -13.46112 23.49223 3.32891
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.2780224 -4.1934032 -4.4038424 0.0547257 -0.1869029 0.1610093
in kB -2.0308594 -1.9906891 -2.0905886 0.0259794 -0.0887264 0.0764342
external PRESSURE = -2.0373790 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
-----------------------------------------------------------------------------------------------
0.256E+02 0.168E+03 -.946E+02 -.231E+02 -.166E+03 0.900E+02 -.242E+01 -.187E+01 0.463E+01 0.275E-03 0.266E-03 -.219E-03
-.217E+02 -.397E+02 0.132E+03 0.224E+02 0.404E+02 -.132E+03 -.753E+00 -.690E+00 0.267E+00 0.365E-04 0.159E-05 -.780E-04
0.398E+02 -.254E+03 0.449E+02 -.398E+02 0.255E+03 -.442E+02 -.364E-02 -.545E+00 -.627E+00 -.312E-04 0.755E-05 -.759E-04
-.102E+03 -.212E+03 -.121E+03 0.102E+03 0.212E+03 0.121E+03 -.480E+00 -.366E-01 -.451E+00 0.144E-04 0.240E-04 -.527E-04
-.249E+03 -.258E+02 -.756E+02 0.249E+03 0.257E+02 0.765E+02 -.413E+00 0.157E+00 -.922E+00 0.735E-04 -.185E-04 -.881E-04
-.218E+03 0.702E+02 0.136E+03 0.219E+03 -.703E+02 -.136E+03 -.731E+00 0.171E+00 -.514E+00 0.246E-04 -.805E-05 -.583E-04
0.386E+02 -.195E+02 0.259E+03 -.382E+02 0.193E+02 -.260E+03 -.357E+00 0.164E+00 0.324E+00 0.160E-04 0.829E-05 0.126E-04
-.127E+02 -.824E+02 0.607E+02 0.139E+02 0.857E+02 -.648E+02 -.119E+01 -.322E+01 0.413E+01 -.116E-04 -.206E-04 0.694E-05
0.611E+02 -.731E+02 -.154E+02 -.659E+02 0.748E+02 0.172E+02 0.490E+01 -.175E+01 -.187E+01 -.793E-05 0.665E-05 -.137E-04
-.470E+02 -.865E+02 -.116E+02 0.497E+02 0.913E+02 0.114E+02 -.271E+01 -.481E+01 0.246E+00 0.616E-05 0.352E-05 -.404E-05
0.428E+01 -.391E+02 -.848E+02 -.637E+01 0.388E+02 0.899E+02 0.210E+01 0.267E+00 -.511E+01 -.242E-05 0.110E-04 -.583E-05
-.955E+02 -.218E+02 -.250E+01 0.101E+03 0.233E+02 0.199E+01 -.531E+01 -.144E+01 0.498E+00 0.198E-04 -.487E-05 -.161E-04
-.529E+02 0.329E+02 -.646E+02 0.527E+02 -.365E+02 0.690E+02 0.269E+00 0.363E+01 -.433E+01 0.154E-04 0.332E-05 -.219E-04
-.561E+02 0.773E+02 0.275E+02 0.572E+02 -.827E+02 -.278E+02 -.113E+01 0.538E+01 0.295E+00 0.869E-05 0.206E-04 -.867E-05
-.656E+02 -.199E+02 0.766E+02 0.679E+02 0.220E+02 -.809E+02 -.231E+01 -.215E+01 0.432E+01 0.723E-06 -.111E-04 0.176E-04
-.244E+02 -.399E+02 0.851E+02 0.270E+02 0.429E+02 -.887E+02 -.263E+01 -.305E+01 0.358E+01 -.159E-04 -.135E-04 0.282E-04
0.646E+02 -.323E+02 0.522E+02 -.697E+02 0.340E+02 -.524E+02 0.514E+01 -.167E+01 0.155E+00 0.207E-04 0.866E-05 -.380E-05
-.167E+01 0.595E+02 0.724E+02 0.182E+01 -.647E+02 -.743E+02 -.153E+00 0.520E+01 0.189E+01 0.465E-05 0.263E-04 0.109E-04
0.926E+02 0.450E+02 0.527E+02 -.994E+02 -.435E+02 -.563E+02 0.684E+01 -.147E+01 0.358E+01 -.636E-04 0.333E-04 -.298E-04
0.748E+02 0.303E+02 -.109E+03 -.779E+02 -.340E+02 0.115E+03 0.312E+01 0.379E+01 -.641E+01 0.208E-04 0.382E-04 -.675E-04
0.166E+02 0.846E+02 -.104E+03 -.196E+02 -.902E+02 0.109E+03 0.300E+01 0.552E+01 -.513E+01 -.644E-05 -.953E-06 0.354E-05
0.230E+02 -.476E+02 0.978E+02 -.215E+02 0.520E+02 -.104E+03 -.159E+01 -.438E+01 0.672E+01 -.271E-05 0.150E-04 -.120E-04
0.472E+02 -.468E+02 -.417E+02 -.455E+02 0.508E+02 0.479E+02 -.170E+01 -.405E+01 -.618E+01 -.245E-05 0.675E-05 0.867E-05
0.810E+02 0.473E+03 0.713E+02 -.580E+02 -.502E+03 -.619E+02 -.230E+02 0.293E+02 -.939E+01 -.601E-04 0.243E-03 -.540E-04
0.326E+03 -.218E+03 -.216E+03 -.327E+03 0.248E+03 0.195E+03 0.851E+00 -.301E+02 0.204E+02 -.213E-04 0.871E-04 -.696E-04
-.227E+03 0.130E+03 -.379E+03 0.257E+03 -.107E+03 0.374E+03 -.302E+02 -.229E+02 0.493E+01 -.126E-04 0.785E-04 -.176E-03
0.310E+03 0.780E+02 0.138E+03 -.329E+03 -.118E+03 -.134E+03 0.186E+02 0.405E+02 -.346E+01 -.328E-04 -.137E-03 0.253E-04
-----------------------------------------------------------------------------------------------
0.322E+02 -.992E+01 -.116E+02 -.227E-12 -.171E-12 0.142E-12 -.322E+02 0.990E+01 0.116E+02 0.266E-03 0.674E-03 -.942E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.63713 7.45177 8.05592 0.036854 -0.003857 0.035780
8.70223 8.74099 6.61414 0.002700 0.012234 -0.003522
8.69626 10.18800 7.14044 -0.037384 0.006921 0.029173
9.80780 10.25758 8.20994 -0.011715 -0.009692 0.013379
10.73977 9.04142 7.94175 0.004420 0.006080 -0.015791
10.19841 8.38018 6.66131 0.012451 0.002232 0.003416
8.06109 8.57646 5.23835 -0.025254 0.008554 0.019065
8.94987 10.83984 6.28339 0.012837 0.007875 -0.018342
7.71579 10.52564 7.51131 0.028172 -0.001728 -0.020914
10.34664 11.21309 8.15133 0.001915 0.017840 0.010253
9.38140 10.19796 9.22267 0.006791 -0.003668 -0.004720
11.79300 9.33405 7.83185 0.004011 0.011773 -0.016196
10.68509 8.33414 8.78095 0.022035 0.005392 0.001436
10.40809 7.30057 6.60673 -0.004533 0.010724 -0.005835
10.66493 8.83574 5.76605 -0.011438 0.007146 -0.004904
8.60760 9.20622 4.51343 0.013025 -0.007419 -0.001537
7.01108 8.90998 5.22341 0.024234 -0.000802 0.008610
8.09405 7.53941 4.87331 -0.003340 -0.006814 0.018823
6.08226 5.89329 7.01897 0.057968 -0.021071 0.013997
5.62437 7.94076 9.54279 0.010395 0.067151 0.001567
8.41777 6.43156 10.23653 0.014103 -0.062686 -0.027873
4.92177 7.95033 5.77094 -0.120873 -0.024667 0.075828
4.95873 7.96215 7.34423 -0.014207 -0.030137 -0.009311
6.93717 5.68264 7.46434 -0.028161 0.018586 0.009630
5.98510 8.41904 8.77278 0.000544 0.031423 -0.058217
8.80302 7.09621 9.63745 -0.039288 -0.061703 0.057319
4.71903 7.40683 6.55359 0.043738 0.020313 -0.111115
-----------------------------------------------------------------------------------
total drift: -0.006157 -0.027042 -0.001465
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -144.7796426964 eV
energy without entropy= -144.7912799260 energy(sigma->0) = -144.78352177
d Force = 0.1008744E-01[ 0.855E-02, 0.116E-01] d Energy = 0.1019672E-01-0.109E-03
d Force =-0.4000668E+01[-0.383E+01,-0.417E+01] d Ewald =-0.4000191E+01-0.476E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.370E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 12.1634
eigenvalue spectrum of G is 77.2028 36.7809 36.7809 15.6280 3.2232 3.2232 1.8533 1.8533 0.6741 1.2146
1.2146 0.8954 0.8954 0.3948 0.6167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 1) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.4841217E-03 (-0.4176277E+00)
number of electron 78.0000001 magnetization
augmentation part 10.9191343 magnetization
free energy = -0.144780122247E+03 energy without entropy= -0.144791765725E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 2) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.7852907E-02 (-0.9477293E-02)
number of electron 78.0000001 magnetization
augmentation part 10.9200793 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9915
0.9915
free energy = -0.144787975154E+03 energy without entropy= -0.144799616120E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 3) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) : 0.3019162E-03 (-0.2881261E-03)
number of electron 78.0000001 magnetization
augmentation part 10.9186858 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4719
1.0291 1.9147
free energy = -0.144787673238E+03 energy without entropy= -0.144799314647E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 4) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.5161785E-03 (-0.1312506E-03)
number of electron 78.0000001 magnetization
augmentation part 10.9180684 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4613
2.2655 1.0592 1.0592
free energy = -0.144788189416E+03 energy without entropy= -0.144799829733E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 5) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.9456416E-04 (-0.2807857E-04)
number of electron 78.0000001 magnetization
augmentation part 10.9182893 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3399
2.3268 1.1408 1.1408 0.7513
free energy = -0.144788283981E+03 energy without entropy= -0.144799922741E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 6) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) :-0.1405288E-04 (-0.1906278E-05)
number of electron 78.0000001 magnetization
augmentation part 10.9183231 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4557
2.3902 1.5564 1.0163 1.1579 1.1579
free energy = -0.144788298033E+03 energy without entropy= -0.144799936866E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 7) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.2780756E-04 (-0.1465778E-05)
number of electron 78.0000001 magnetization
augmentation part 10.9183548 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3990
2.5888 1.7855 1.1908 0.8226 1.0033 1.0033
free energy = -0.144788325841E+03 energy without entropy= -0.144799964781E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 8) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.1378364E-04 (-0.3670504E-06)
number of electron 78.0000001 magnetization
augmentation part 10.9183357 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4383
2.6003 2.1747 0.9014 1.0712 1.0712 1.1246 1.1246
free energy = -0.144788339625E+03 energy without entropy= -0.144799978328E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 9) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.1968025E-04 (-0.2465333E-06)
number of electron 78.0000001 magnetization
augmentation part 10.9183359 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4625
2.7187 2.2355 1.4029 1.4029 1.0615 1.0615 0.9087 0.9087
free energy = -0.144788359305E+03 energy without entropy= -0.144799997847E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 10) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.2365096E-04 (-0.1414445E-06)
number of electron 78.0000001 magnetization
augmentation part 10.9183362 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5449
3.3033 2.4805 1.7623 1.0728 1.0728 1.2762 1.0333 1.0333 0.8700
free energy = -0.144788382956E+03 energy without entropy= -0.144800021421E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 11) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.1625971E-04 (-0.1116269E-06)
number of electron 78.0000001 magnetization
augmentation part 10.9183290 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6063
3.7952 2.4743 1.7097 1.7097 1.0760 1.0760 1.3906 0.8907 0.9703 0.9703
free energy = -0.144788399216E+03 energy without entropy= -0.144800037634E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 12) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.1261902E-04 (-0.6296850E-07)
number of electron 78.0000001 magnetization
augmentation part 10.9183287 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7343
5.0082 2.6722 2.3093 1.5202 1.5202 1.0646 1.0646 1.0527 1.0527 0.9062
0.9062
free energy = -0.144788411835E+03 energy without entropy= -0.144800050232E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 13) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.5888435E-05 (-0.2826074E-07)
number of electron 78.0000001 magnetization
augmentation part 10.9183287 magnetization
free energy = -0.144788417723E+03 energy without entropy= -0.144800056114E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-111.1815 2 -59.2044 3 -58.4614 4 -58.1829 5 -58.0860
6 -58.4750 7 -58.5814 8 -41.5687 9 -41.5875 10 -41.3408
11 -41.2561 12 -41.2933 13 -41.0712 14 -41.6267 15 -41.5760
16 -41.7898 17 -41.9337 18 -41.7908 19 -43.2834 20 -44.2402
21 -44.0811 22 -44.3694 23 -43.4342 24 -79.4086 25 -79.9323
26 -79.7730 27 -80.1441
E-fermi : -5.9344 XC(G=0): -0.9660 alpha+bet : -0.5049
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.1217 2.00000
2 -26.0905 2.00000
3 -25.7092 2.00000
4 -25.5914 2.00000
5 -25.5835 2.00000
6 -24.7990 2.00000
7 -23.8127 2.00000
8 -23.1712 2.00000
9 -22.7760 2.00000
10 -20.8465 2.00000
11 -18.4284 2.00000
12 -17.4513 2.00000
13 -16.0954 2.00000
14 -13.7026 2.00000
15 -13.5556 2.00000
16 -12.7449 2.00000
17 -12.4600 2.00000
18 -11.4665 2.00000
19 -11.3380 2.00000
20 -11.1436 2.00000
21 -10.6547 2.00000
22 -10.2900 2.00000
23 -10.2440 2.00000
24 -9.8200 2.00000
25 -9.3651 2.00000
26 -8.8907 2.00000
27 -8.6763 2.00000
28 -8.2012 2.00000
29 -8.1390 2.00000
30 -7.9444 2.00000
31 -7.8252 2.00000
32 -7.7141 2.00000
33 -7.5049 2.00000
34 -7.1771 2.00000
35 -7.0386 2.00000
36 -6.7573 2.00000
37 -6.6401 2.00001
38 -6.5648 2.00008
39 -6.1027 1.99991
40 -1.8849 -0.00000
41 -0.5387 0.00000
42 -0.2928 0.00000
43 -0.1928 0.00000
44 0.1333 0.00000
45 0.4036 0.00000
46 0.4689 0.00000
47 0.4832 0.00000
48 0.6284 0.00000
49 0.7387 0.00000
50 0.8022 0.00000
51 0.8831 0.00000
52 0.9614 0.00000
53 1.1472 0.00000
54 1.1993 0.00000
55 1.2426 0.00000
56 1.2526 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-25.209 -0.009 -0.036 -0.014 -0.010 7.661 0.004 0.017
-0.009 -25.195 -0.010 0.031 0.010 0.004 7.654 0.005
-0.036 -0.010 -25.208 0.003 0.013 0.017 0.005 7.660
-0.014 0.031 0.003 -25.214 -0.006 0.006 -0.015 -0.001
-0.010 0.010 0.013 -0.006 -25.216 0.004 -0.005 -0.006
7.661 0.004 0.017 0.006 0.004 2.376 -0.002 -0.008
0.004 7.654 0.005 -0.015 -0.005 -0.002 2.379 -0.002
0.017 0.005 7.660 -0.001 -0.006 -0.008 -0.002 2.377
0.006 -0.015 -0.001 7.663 0.003 -0.004 0.007 -0.001
0.004 -0.005 -0.006 0.003 7.663 -0.001 0.003 0.003
0.003 -0.002 0.001 -0.001 -0.001 -0.002 -0.001 0.001
-0.008 0.005 -0.001 0.002 0.002 0.005 0.001 -0.000
-0.003 0.005 0.001 -0.000 0.002 0.002 0.000 -0.001
-0.000 -0.001 0.007 -0.003 0.000 0.002 -0.001 -0.002
-0.001 -0.000 0.002 0.006 -0.003 -0.001 0.002 -0.003
-0.005 0.008 0.001 -0.001 0.003 0.003 0.001 -0.001
-0.001 -0.002 0.010 -0.003 0.001 0.005 -0.001 -0.002
-0.002 -0.001 0.004 0.009 -0.005 -0.002 0.005 -0.004
total augmentation occupancy for first ion, spin component: 1
2.003 0.000 -0.001 -0.000 -0.001 0.016 -0.001 -0.002 -0.001 -0.006 0.006 0.004 -0.037 -0.108 0.054 0.025
0.000 2.003 -0.001 0.000 0.000 -0.001 0.015 -0.005 0.001 -0.001 -0.005 -0.002 -0.126 0.027 -0.109 0.075
-0.001 -0.001 2.003 0.000 0.000 -0.002 -0.005 0.012 0.003 0.002 0.002 0.000 0.016 -0.014 0.075 -0.010
-0.000 0.000 0.000 2.003 -0.000 -0.001 0.001 0.003 0.018 -0.001 -0.002 0.000 -0.110 0.119 0.016 0.066
-0.001 0.000 0.000 -0.000 2.002 -0.006 -0.001 0.002 -0.001 0.011 -0.001 -0.001 0.053 0.071 0.027 -0.035
0.016 -0.001 -0.002 -0.001 -0.006 0.109 -0.006 -0.001 0.004 -0.046 0.047 -0.004 -0.215 -0.303 0.105 0.079
-0.001 0.015 -0.005 0.001 -0.001 -0.006 0.096 -0.019 0.005 -0.021 -0.039 0.005 -0.193 -0.006 -0.306 0.057
-0.002 -0.005 0.012 0.003 0.002 -0.001 -0.019 0.072 0.030 0.011 0.008 -0.003 0.087 0.152 0.279 -0.026
-0.001 0.001 0.003 0.018 -0.001 0.004 0.005 0.030 0.113 0.005 -0.011 0.007 -0.321 0.267 0.241 0.093
-0.006 -0.001 0.002 -0.001 0.011 -0.046 -0.021 0.011 0.005 0.081 -0.010 0.000 0.240 0.217 0.002 -0.084
0.006 -0.005 0.002 -0.002 -0.001 0.047 -0.039 0.008 -0.011 -0.010 1.714 0.087 0.009 -0.078 0.054 0.028
0.004 -0.002 0.000 0.000 -0.001 -0.004 0.005 -0.003 0.007 0.000 0.087 0.013 -0.035 0.048 -0.023 0.012
-0.037 -0.126 0.016 -0.110 0.053 -0.215 -0.193 0.087 -0.321 0.240 0.009 -0.035 3.807 -0.075 0.228 -1.231
-0.108 0.027 -0.014 0.119 0.071 -0.303 -0.006 0.152 0.267 0.217 -0.078 0.048 -0.075 3.656 0.151 -0.018
0.054 -0.109 0.075 0.016 0.027 0.105 -0.306 0.279 0.241 0.002 0.054 -0.023 0.228 0.151 3.656 -0.038
0.025 0.075 -0.010 0.066 -0.035 0.079 0.057 -0.026 0.093 -0.084 0.028 0.012 -1.231 -0.018 -0.038 0.427
0.066 -0.015 0.008 -0.072 -0.044 0.093 0.006 -0.049 -0.086 -0.072 -0.014 -0.016 -0.018 -1.140 -0.109 0.016
-0.033 0.066 -0.047 -0.013 -0.016 -0.036 0.092 -0.091 -0.086 -0.006 0.003 0.007 -0.038 -0.109 -1.194 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 7.73819 7.73819 7.73819
Ewald 2811.68519 1342.20589 1442.44373 800.15939 -223.76350 407.71346
Hartree 4100.42965 2772.83890 2751.27028 697.76092 -168.92674 317.19538
E(xc) -330.59065 -330.68649 -330.18493 0.21162 -0.25780 0.27375
Local -7861.43441 -5058.58381 -5111.60143 -1485.45651 366.97711 -729.14914
n-local -102.49246 -102.31775 -101.27196 1.69120 -0.08816 1.32735
augment 209.36172 208.69268 206.77628 -1.45427 2.11636 0.32320
Kinetic 1161.12380 1156.06925 1130.69240 -12.79735 23.63458 2.38830
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.1789706 -4.0431318 -4.1374389 0.1149992 -0.3081460 0.0722804
in kB -1.9838376 -1.9193523 -1.9641217 0.0545923 -0.1462828 0.0343129
external PRESSURE = -1.9557705 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+02 0.168E+03 -.987E+02 -.208E+02 -.166E+03 0.940E+02 -.238E+01 -.186E+01 0.472E+01 -.189E-03 0.261E-04 -.343E-03
-.214E+02 -.400E+02 0.132E+03 0.221E+02 0.407E+02 -.132E+03 -.732E+00 -.704E+00 0.285E+00 0.188E-04 -.169E-03 -.115E-03
0.399E+02 -.254E+03 0.449E+02 -.399E+02 0.255E+03 -.443E+02 0.476E-01 -.541E+00 -.648E+00 -.147E-03 0.442E-04 -.858E-04
-.102E+03 -.212E+03 -.121E+03 0.102E+03 0.212E+03 0.121E+03 -.473E+00 -.313E-01 -.423E+00 0.110E-03 -.406E-04 -.441E-05
-.249E+03 -.260E+02 -.755E+02 0.249E+03 0.259E+02 0.764E+02 -.407E+00 0.134E+00 -.892E+00 0.263E-04 -.115E-03 -.176E-03
-.218E+03 0.700E+02 0.136E+03 0.219E+03 -.702E+02 -.136E+03 -.724E+00 0.160E+00 -.500E+00 0.487E-04 -.195E-04 0.419E-04
0.388E+02 -.194E+02 0.259E+03 -.385E+02 0.192E+02 -.259E+03 -.280E+00 0.160E+00 0.311E+00 -.144E-03 -.376E-04 -.127E-04
-.127E+02 -.823E+02 0.607E+02 0.139E+02 0.855E+02 -.649E+02 -.119E+01 -.320E+01 0.412E+01 -.136E-04 0.359E-04 -.394E-04
0.610E+02 -.732E+02 -.154E+02 -.659E+02 0.749E+02 0.173E+02 0.492E+01 -.178E+01 -.188E+01 -.904E-04 0.348E-04 0.718E-05
-.469E+02 -.865E+02 -.118E+02 0.496E+02 0.913E+02 0.116E+02 -.270E+01 -.480E+01 0.230E+00 0.295E-04 0.558E-04 0.260E-06
0.433E+01 -.389E+02 -.849E+02 -.642E+01 0.387E+02 0.900E+02 0.210E+01 0.273E+00 -.510E+01 -.196E-04 0.167E-04 0.424E-04
-.955E+02 -.219E+02 -.230E+01 0.101E+03 0.234E+02 0.177E+01 -.530E+01 -.145E+01 0.513E+00 -.554E-05 -.151E-04 -.128E-04
-.530E+02 0.328E+02 -.646E+02 0.528E+02 -.364E+02 0.689E+02 0.245E+00 0.361E+01 -.433E+01 0.120E-04 0.112E-04 -.448E-04
-.562E+02 0.772E+02 0.275E+02 0.573E+02 -.826E+02 -.278E+02 -.113E+01 0.538E+01 0.290E+00 0.418E-06 0.385E-04 -.286E-05
-.655E+02 -.198E+02 0.767E+02 0.678E+02 0.220E+02 -.811E+02 -.231E+01 -.214E+01 0.434E+01 -.661E-05 -.301E-04 0.450E-04
-.244E+02 -.396E+02 0.852E+02 0.271E+02 0.426E+02 -.887E+02 -.264E+01 -.303E+01 0.358E+01 -.379E-04 -.208E-04 0.312E-04
0.647E+02 -.324E+02 0.523E+02 -.699E+02 0.341E+02 -.524E+02 0.517E+01 -.169E+01 0.167E+00 -.984E-05 -.118E-04 0.113E-04
-.154E+01 0.596E+02 0.723E+02 0.168E+01 -.648E+02 -.742E+02 -.143E+00 0.520E+01 0.188E+01 -.205E-04 0.321E-04 0.221E-04
0.919E+02 0.446E+02 0.539E+02 -.987E+02 -.431E+02 -.575E+02 0.679E+01 -.150E+01 0.367E+01 -.128E-04 0.488E-04 -.549E-05
0.748E+02 0.278E+02 -.109E+03 -.779E+02 -.314E+02 0.116E+03 0.314E+01 0.361E+01 -.652E+01 -.259E-04 0.565E-05 0.743E-06
0.167E+02 0.859E+02 -.103E+03 -.197E+02 -.917E+02 0.108E+03 0.302E+01 0.564E+01 -.507E+01 -.374E-05 -.524E-05 0.642E-05
0.247E+02 -.491E+02 0.980E+02 -.234E+02 0.539E+02 -.105E+03 -.143E+01 -.461E+01 0.688E+01 0.103E-04 0.128E-04 0.183E-04
0.472E+02 -.460E+02 -.419E+02 -.455E+02 0.500E+02 0.481E+02 -.170E+01 -.402E+01 -.621E+01 -.390E-05 0.170E-04 -.263E-04
0.823E+02 0.473E+03 0.704E+02 -.596E+02 -.503E+03 -.605E+02 -.226E+02 0.295E+02 -.982E+01 -.112E-03 0.224E-03 -.259E-04
0.327E+03 -.218E+03 -.212E+03 -.328E+03 0.248E+03 0.190E+03 0.841E+00 -.293E+02 0.213E+02 -.126E-03 0.527E-04 -.289E-03
-.227E+03 0.130E+03 -.379E+03 0.257E+03 -.107E+03 0.375E+03 -.301E+02 -.232E+02 0.450E+01 -.336E-04 0.395E-04 -.127E-03
0.308E+03 0.797E+02 0.138E+03 -.326E+03 -.121E+03 -.134E+03 0.176E+02 0.410E+02 -.350E+01 0.110E-03 0.740E-04 -.186E-03
-----------------------------------------------------------------------------------------------
0.324E+02 -.108E+02 -.119E+02 0.000E+00 0.242E-12 0.284E-13 -.325E+02 0.107E+02 0.119E+02 -.637E-03 0.305E-03 -.127E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.64405 7.44944 8.06184 0.008492 0.028872 0.006494
8.70158 8.74165 6.61683 0.001267 0.000318 0.011051
8.69610 10.18894 7.14213 0.007711 0.013534 -0.016477
9.80780 10.25792 8.21092 -0.007236 0.019831 0.027201
10.74077 9.04372 7.94095 0.021501 -0.013195 0.005486
10.19813 8.38136 6.66208 0.002972 -0.011810 -0.002034
8.05757 8.57476 5.24253 0.046941 0.003095 -0.001486
8.95114 10.83914 6.28292 0.006650 -0.005142 0.005952
7.71792 10.52940 7.51289 -0.006965 -0.001906 -0.013321
10.34629 11.21461 8.15530 -0.010725 0.000653 0.008150
9.38044 10.19647 9.22340 0.012293 -0.005274 -0.007079
11.79356 9.33771 7.82819 -0.002879 0.011399 -0.012591
10.69012 8.33636 8.78129 0.021956 0.015860 -0.014408
10.40799 7.30146 6.60857 -0.005689 0.018596 -0.007340
10.66311 8.83574 5.76597 -0.003378 0.012526 -0.013834
8.60709 9.20113 4.51576 0.000338 -0.017732 0.010417
7.01010 8.91034 5.22531 -0.022133 0.012319 0.020274
8.08877 7.53686 4.87936 -0.003634 -0.004198 0.023000
6.09210 5.89843 7.01372 0.033211 -0.025121 0.005961
5.62488 7.96843 9.54004 0.010502 0.051850 0.014101
8.42071 6.41153 10.23200 -0.017902 -0.122094 0.026327
4.89758 7.95345 5.77066 -0.049102 0.173994 -0.213781
4.96026 7.95306 7.33840 -0.010673 -0.025077 -0.009363
6.93950 5.68373 7.47041 -0.013497 0.000414 0.005085
5.98630 8.42342 8.75701 0.011928 0.043369 -0.048412
8.80453 7.08487 9.64464 -0.010273 0.011368 0.010254
4.72110 7.40191 6.54483 -0.021674 -0.186450 0.180374
-----------------------------------------------------------------------------------
total drift: -0.014496 -0.025897 -0.004902
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -144.7884177230 eV
energy without entropy= -144.8000561145 energy(sigma->0) = -144.79229719
d Force = 0.8839739E-02[ 0.654E-02, 0.111E-01] d Energy = 0.8775027E-02 0.647E-04
d Force = 0.5167326E+00[ 0.676E+00, 0.357E+00] d Ewald = 0.5162980E+00 0.435E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.884E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 15.1954
eigenvalue spectrum of G is 80.5500 61.2423 31.6399 31.6399 7.5458 3.3720 3.3720 1.7549 1.7549 1.2202
1.2202 0.4034 0.4034 0.9059 0.9059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 1) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) : 0.5497734E-03 (-0.1778140E+00)
number of electron 78.0000003 magnetization
augmentation part 10.9151800 magnetization
free energy = -0.144787862061E+03 energy without entropy= -0.144799511345E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 2) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) :-0.2976408E-02 (-0.4296574E-02)
number of electron 78.0000003 magnetization
augmentation part 10.9155904 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0003
1.0003
free energy = -0.144790838469E+03 energy without entropy= -0.144802472397E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 3) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.9399412E-04 (-0.1120842E-03)
number of electron 78.0000003 magnetization
augmentation part 10.9157465 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5633
1.0566 2.0700
free energy = -0.144790932463E+03 energy without entropy= -0.144802567700E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 4) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.2342985E-03 (-0.7406048E-04)
number of electron 78.0000003 magnetization
augmentation part 10.9148543 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3744
2.2979 0.9126 0.9126
free energy = -0.144791166762E+03 energy without entropy= -0.144802805138E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 5) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.9145935E-05 (-0.1451050E-04)
number of electron 78.0000003 magnetization
augmentation part 10.9152749 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3465
2.3817 1.1181 1.1181 0.7680
free energy = -0.144791175908E+03 energy without entropy= -0.144802810985E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 6) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.5031214E-05 (-0.4172570E-05)
number of electron 78.0000003 magnetization
augmentation part 10.9152749 magnetization
free energy = -0.144791180939E+03 energy without entropy= -0.144802814566E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-111.1777 2 -59.1925 3 -58.4543 4 -58.1771 5 -58.0802
6 -58.4697 7 -58.5751 8 -41.5629 9 -41.5788 10 -41.3393
11 -41.2540 12 -41.2818 13 -41.0666 14 -41.6296 15 -41.5619
16 -41.7895 17 -41.9229 18 -41.7780 19 -43.2766 20 -44.2118
21 -44.0553 22 -44.2831 23 -43.4278 24 -79.4005 25 -79.9364
26 -79.7740 27 -80.1522
E-fermi : -5.9261 XC(G=0): -0.9679 alpha+bet : -0.5049
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.1157 2.00000
2 -26.0841 2.00000
3 -25.7085 2.00000
4 -25.5876 2.00000
5 -25.5795 2.00000
6 -24.7655 2.00000
7 -23.7969 2.00000
8 -23.1602 2.00000
9 -22.7714 2.00000
10 -20.8363 2.00000
11 -18.4216 2.00000
12 -17.4455 2.00000
13 -16.0894 2.00000
14 -13.6965 2.00000
15 -13.5506 2.00000
16 -12.7164 2.00000
17 -12.4538 2.00000
18 -11.4582 2.00000
19 -11.3319 2.00000
20 -11.1373 2.00000
21 -10.6503 2.00000
22 -10.2873 2.00000
23 -10.2356 2.00000
24 -9.8135 2.00000
25 -9.3689 2.00000
26 -8.8900 2.00000
27 -8.6717 2.00000
28 -8.1943 2.00000
29 -8.1332 2.00000
30 -7.9398 2.00000
31 -7.8219 2.00000
32 -7.7057 2.00000
33 -7.5056 2.00000
34 -7.1720 2.00000
35 -7.0336 2.00000
36 -6.7580 2.00000
37 -6.6401 2.00001
38 -6.5603 2.00007
39 -6.0945 1.99992
40 -1.8840 -0.00000
41 -0.5548 0.00000
42 -0.2927 0.00000
43 -0.1891 0.00000
44 0.1302 0.00000
45 0.3912 0.00000
46 0.4655 0.00000
47 0.4872 0.00000
48 0.6321 0.00000
49 0.7411 0.00000
50 0.8081 0.00000
51 0.8881 0.00000
52 0.9380 0.00000
53 1.1452 0.00000
54 1.1957 0.00000
55 1.2437 0.00000
56 1.2485 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-25.206 -0.009 -0.036 -0.014 -0.010 7.659 0.004 0.017
-0.009 -25.192 -0.010 0.031 0.010 0.004 7.652 0.005
-0.036 -0.010 -25.205 0.003 0.013 0.017 0.005 7.658
-0.014 0.031 0.003 -25.211 -0.006 0.006 -0.015 -0.001
-0.010 0.010 0.013 -0.006 -25.212 0.004 -0.005 -0.006
7.659 0.004 0.017 0.006 0.004 2.376 -0.002 -0.008
0.004 7.652 0.005 -0.015 -0.005 -0.002 2.380 -0.002
0.017 0.005 7.658 -0.001 -0.006 -0.008 -0.002 2.378
0.006 -0.015 -0.001 7.661 0.003 -0.004 0.007 -0.001
0.004 -0.005 -0.006 0.003 7.661 -0.001 0.003 0.003
0.003 -0.002 0.001 -0.001 -0.001 -0.002 -0.002 0.001
-0.008 0.005 -0.001 0.002 0.002 0.005 0.001 -0.000
-0.003 0.005 0.001 -0.000 0.002 0.002 0.000 -0.001
-0.000 -0.001 0.007 -0.003 0.000 0.002 -0.001 -0.002
-0.001 -0.000 0.002 0.006 -0.003 -0.001 0.002 -0.003
-0.006 0.008 0.002 -0.001 0.003 0.003 0.001 -0.001
-0.001 -0.002 0.011 -0.004 0.001 0.005 -0.001 -0.002
-0.002 -0.001 0.004 0.010 -0.005 -0.001 0.005 -0.004
total augmentation occupancy for first ion, spin component: 1
2.003 0.000 -0.001 -0.000 -0.001 0.016 -0.001 -0.002 -0.001 -0.006 0.006 0.004 -0.036 -0.109 0.055 0.024
0.000 2.003 -0.001 0.000 0.000 -0.001 0.015 -0.005 0.001 -0.001 -0.005 -0.002 -0.127 0.027 -0.110 0.075
-0.001 -0.001 2.003 0.000 0.000 -0.002 -0.005 0.012 0.003 0.002 0.002 0.000 0.015 -0.014 0.075 -0.010
-0.000 0.000 0.000 2.004 -0.000 -0.001 0.001 0.003 0.018 -0.001 -0.002 0.000 -0.111 0.120 0.015 0.067
-0.001 0.000 0.000 -0.000 2.002 -0.006 -0.001 0.002 -0.001 0.011 -0.001 -0.001 0.052 0.071 0.028 -0.034
0.016 -0.001 -0.002 -0.001 -0.006 0.109 -0.007 -0.001 0.004 -0.045 0.047 -0.004 -0.214 -0.304 0.107 0.079
-0.001 0.015 -0.005 0.001 -0.001 -0.007 0.096 -0.019 0.005 -0.021 -0.039 0.005 -0.195 -0.005 -0.307 0.057
-0.002 -0.005 0.012 0.003 0.002 -0.001 -0.019 0.072 0.030 0.011 0.008 -0.003 0.086 0.151 0.278 -0.026
-0.001 0.001 0.003 0.018 -0.001 0.004 0.005 0.030 0.113 0.005 -0.011 0.007 -0.322 0.268 0.240 0.093
-0.006 -0.001 0.002 -0.001 0.011 -0.045 -0.021 0.011 0.005 0.081 -0.010 0.000 0.238 0.217 0.003 -0.083
0.006 -0.005 0.002 -0.002 -0.001 0.047 -0.039 0.008 -0.011 -0.010 1.714 0.087 0.013 -0.081 0.057 0.026
0.004 -0.002 0.000 0.000 -0.001 -0.004 0.005 -0.003 0.007 0.000 0.087 0.013 -0.034 0.048 -0.023 0.012
-0.036 -0.127 0.015 -0.111 0.052 -0.214 -0.195 0.086 -0.322 0.238 0.013 -0.034 3.807 -0.071 0.226 -1.231
-0.109 0.027 -0.014 0.120 0.071 -0.304 -0.005 0.151 0.268 0.217 -0.081 0.048 -0.071 3.656 0.153 -0.020
0.055 -0.110 0.075 0.015 0.028 0.107 -0.307 0.278 0.240 0.003 0.057 -0.023 0.226 0.153 3.658 -0.038
0.024 0.075 -0.010 0.067 -0.034 0.079 0.057 -0.026 0.093 -0.083 0.026 0.012 -1.231 -0.020 -0.038 0.427
0.066 -0.015 0.008 -0.073 -0.044 0.093 0.006 -0.049 -0.086 -0.072 -0.012 -0.016 -0.020 -1.140 -0.110 0.017
-0.034 0.066 -0.046 -0.012 -0.017 -0.037 0.092 -0.091 -0.086 -0.006 0.001 0.007 -0.038 -0.110 -1.195 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 7.73819 7.73819 7.73819
Ewald 2813.09278 1345.90464 1440.35602 798.64300 -218.06257 413.05059
Hartree 4102.56212 2775.66801 2749.91822 697.89001 -164.38526 320.22904
E(xc) -330.54490 -330.62904 -330.13433 0.20430 -0.25685 0.28160
Local -7865.39291 -5064.87005 -5108.31687 -1484.63252 356.98250 -736.86291
n-local -102.38352 -102.17119 -101.11821 1.71267 -0.09635 1.32265
augment 209.37352 208.65517 206.75934 -1.42653 2.10979 0.28848
Kinetic 1161.33864 1155.48231 1130.31958 -12.35690 23.54847 1.82558
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.2160785 -4.2219663 -4.4780580 0.0340303 -0.1602693 0.1350279
in kB -2.0014534 -2.0042485 -2.1258202 0.0161549 -0.0760829 0.0641003
external PRESSURE = -2.0438407 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
-----------------------------------------------------------------------------------------------
0.248E+02 0.170E+03 -.101E+03 -.224E+02 -.168E+03 0.966E+02 -.245E+01 -.193E+01 0.480E+01 -.106E-02 -.769E-02 -.198E-02
-.223E+02 -.404E+02 0.133E+03 0.230E+02 0.412E+02 -.133E+03 -.739E+00 -.697E+00 0.280E+00 -.470E-02 -.400E-02 0.348E-02
0.396E+02 -.254E+03 0.451E+02 -.396E+02 0.255E+03 -.445E+02 0.468E-01 -.542E+00 -.641E+00 -.289E-02 -.182E-02 0.259E-02
-.102E+03 -.212E+03 -.121E+03 0.102E+03 0.212E+03 0.121E+03 -.477E+00 -.347E-01 -.430E+00 -.115E-02 -.137E-02 0.323E-02
-.249E+03 -.263E+02 -.753E+02 0.249E+03 0.262E+02 0.762E+02 -.383E+00 0.142E+00 -.897E+00 -.616E-03 -.270E-02 0.338E-02
-.218E+03 0.699E+02 0.137E+03 0.219E+03 -.701E+02 -.136E+03 -.723E+00 0.182E+00 -.510E+00 -.947E-03 -.400E-02 0.361E-02
0.387E+02 -.196E+02 0.259E+03 -.384E+02 0.195E+02 -.260E+03 -.302E+00 0.135E+00 0.322E+00 -.728E-02 -.310E-02 0.320E-02
-.127E+02 -.823E+02 0.607E+02 0.139E+02 0.855E+02 -.649E+02 -.119E+01 -.321E+01 0.412E+01 -.393E-03 0.504E-03 -.143E-03
0.610E+02 -.732E+02 -.154E+02 -.659E+02 0.749E+02 0.173E+02 0.492E+01 -.176E+01 -.188E+01 -.910E-03 -.166E-03 0.378E-03
-.469E+02 -.865E+02 -.118E+02 0.496E+02 0.913E+02 0.116E+02 -.270E+01 -.481E+01 0.230E+00 0.132E-03 0.377E-03 0.524E-03
0.434E+01 -.389E+02 -.849E+02 -.643E+01 0.387E+02 0.900E+02 0.210E+01 0.278E+00 -.511E+01 -.283E-03 -.333E-03 0.629E-03
-.954E+02 -.220E+02 -.229E+01 0.101E+03 0.234E+02 0.177E+01 -.529E+01 -.145E+01 0.511E+00 0.693E-03 -.301E-03 0.466E-03
-.531E+02 0.328E+02 -.647E+02 0.529E+02 -.364E+02 0.690E+02 0.243E+00 0.362E+01 -.433E+01 -.193E-03 -.761E-03 0.693E-03
-.562E+02 0.773E+02 0.273E+02 0.573E+02 -.827E+02 -.276E+02 -.113E+01 0.539E+01 0.279E+00 -.250E-04 -.745E-03 0.667E-03
-.655E+02 -.197E+02 0.767E+02 0.678E+02 0.218E+02 -.810E+02 -.231E+01 -.213E+01 0.433E+01 0.626E-03 -.282E-03 -.208E-03
-.243E+02 -.395E+02 0.854E+02 0.269E+02 0.425E+02 -.890E+02 -.263E+01 -.302E+01 0.361E+01 -.556E-03 0.256E-03 -.754E-03
0.647E+02 -.325E+02 0.521E+02 -.699E+02 0.342E+02 -.523E+02 0.516E+01 -.168E+01 0.138E+00 -.159E-02 -.564E-03 0.142E-03
-.139E+01 0.596E+02 0.724E+02 0.152E+01 -.648E+02 -.742E+02 -.123E+00 0.520E+01 0.187E+01 -.123E-02 -.592E-03 0.251E-03
0.916E+02 0.445E+02 0.541E+02 -.984E+02 -.429E+02 -.578E+02 0.679E+01 -.153E+01 0.369E+01 0.216E-02 -.607E-03 0.103E-02
0.745E+02 0.270E+02 -.110E+03 -.776E+02 -.304E+02 0.116E+03 0.310E+01 0.352E+01 -.650E+01 -.125E-02 -.126E-02 0.245E-02
0.157E+02 0.863E+02 -.102E+03 -.186E+02 -.920E+02 0.107E+03 0.291E+01 0.564E+01 -.503E+01 -.412E-03 -.147E-02 0.101E-02
0.263E+02 -.487E+02 0.975E+02 -.252E+02 0.531E+02 -.104E+03 -.124E+01 -.449E+01 0.673E+01 -.832E-03 0.586E-03 -.116E-02
0.472E+02 -.466E+02 -.413E+02 -.455E+02 0.506E+02 0.474E+02 -.170E+01 -.406E+01 -.614E+01 -.783E-03 0.308E-03 -.199E-03
0.820E+02 0.473E+03 0.708E+02 -.594E+02 -.503E+03 -.610E+02 -.226E+02 0.295E+02 -.977E+01 -.951E-03 0.114E-02 -.110E-01
0.327E+03 -.219E+03 -.211E+03 -.328E+03 0.248E+03 0.190E+03 0.843E+00 -.291E+02 0.214E+02 0.233E-02 0.112E-01 -.817E-02
-.226E+03 0.130E+03 -.379E+03 0.256E+03 -.107E+03 0.375E+03 -.298E+02 -.235E+02 0.448E+01 0.643E-02 0.340E-02 -.407E-02
0.308E+03 0.801E+02 0.138E+03 -.325E+03 -.121E+03 -.134E+03 0.169E+02 0.411E+02 -.369E+01 -.734E-03 -.753E-02 -.313E-02
-----------------------------------------------------------------------------------------------
0.327E+02 -.108E+02 -.119E+02 -.568E-13 -.199E-12 -.256E-12 -.327E+02 0.108E+02 0.119E+02 -.164E-01 -.215E-01 -.309E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.64408 7.45014 8.06058 0.004484 0.008720 0.015048
8.70222 8.74074 6.61831 0.005393 0.012934 0.004898
8.69584 10.18831 7.14357 0.008317 0.006976 -0.010100
9.80758 10.25778 8.21268 -0.016846 0.011116 0.009643
10.74071 9.04388 7.94254 0.055178 -0.002792 -0.001379
10.19871 8.37953 6.66428 0.002915 0.040868 -0.028001
8.05453 8.57276 5.24581 0.024206 -0.029352 0.005502
8.94957 10.83972 6.28499 0.007937 -0.006366 0.003792
7.71700 10.52652 7.51511 -0.001722 0.000137 -0.015496
10.34527 11.21461 8.15715 -0.005313 0.006693 0.008551
9.37996 10.19562 9.22467 0.009466 -0.004683 0.001693
11.79407 9.33879 7.82973 -0.025391 0.004165 -0.012494
10.69084 8.33706 8.78293 0.021305 0.010762 -0.006454
10.40756 7.30028 6.61324 0.000547 -0.008913 -0.009190
10.66508 8.83230 5.76684 -0.016672 0.000777 0.009664
8.60037 9.19648 4.51501 0.011396 -0.006214 0.003027
7.00642 8.90814 5.23405 -0.007170 0.012132 0.013253
8.08210 7.53304 4.88524 0.000096 0.018591 0.026580
6.09441 5.90332 7.00449 0.014392 -0.020832 -0.000741
5.62698 7.98078 9.54200 0.053323 0.104246 -0.084133
8.43296 6.40817 10.22983 0.014904 -0.049716 -0.039784
4.88535 7.95170 5.76026 -0.108085 -0.029392 0.075845
4.96536 7.95531 7.33299 -0.027133 -0.050903 -0.037562
6.93991 5.68572 7.46273 0.011009 0.007170 0.024787
5.98890 8.43064 8.75321 -0.031918 -0.014495 0.041131
8.80814 7.08866 9.64174 -0.052273 -0.064340 0.074037
4.72558 7.39584 6.54394 0.047653 0.042711 -0.072118
-----------------------------------------------------------------------------------
total drift: -0.013946 -0.025397 -0.009721
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -144.7911809388 eV
energy without entropy= -144.8028145656 energy(sigma->0) = -144.79505881
d Force = 0.2843507E-02[ 0.904E-03, 0.478E-02] d Energy = 0.2763216E-02 0.803E-04
d Force =-0.3018834E+01[-0.299E+01,-0.305E+01] d Ewald =-0.3018628E+01-0.207E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.418E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 13.5230
eigenvalue spectrum of G is 80.5510 37.2840 37.2840 22.6972 6.5500 6.5500 2.7545 2.7545 1.5347 1.5347
1.0921 1.0921 0.8565 0.0236 0.2857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 1) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.1547539E-02 (-0.4782107E-01)
number of electron 78.0000001 magnetization
augmentation part 10.9158830 magnetization
free energy = -0.144792723446E+03 energy without entropy= -0.144804359043E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 2) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.7563530E-03 (-0.1043690E-02)
number of electron 78.0000001 magnetization
augmentation part 10.9158782 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0877
1.0877
free energy = -0.144793479799E+03 energy without entropy= -0.144805113513E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 3) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.4536240E-04 (-0.2457238E-04)
number of electron 78.0000001 magnetization
augmentation part 10.9155770 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6442
0.9797 2.3087
free energy = -0.144793525162E+03 energy without entropy= -0.144805160225E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 4) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1108241E-03 (-0.1703164E-04)
number of electron 78.0000001 magnetization
augmentation part 10.9152760 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5081
2.3303 1.0970 1.0970
free energy = -0.144793635986E+03 energy without entropy= -0.144805270651E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 5) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1242102E-04 (-0.4135956E-05)
number of electron 78.0000001 magnetization
augmentation part 10.9155387 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3589
2.4113 1.1303 1.1303 0.7636
free energy = -0.144793648407E+03 energy without entropy= -0.144805281912E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 6) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.9197656E-05 (-0.4030173E-06)
number of electron 78.0000001 magnetization
augmentation part 10.9155387 magnetization
free energy = -0.144793657605E+03 energy without entropy= -0.144805291311E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-111.1751 2 -59.1866 3 -58.4498 4 -58.1736 5 -58.0761
6 -58.4661 7 -58.5706 8 -41.5560 9 -41.5714 10 -41.3373
11 -41.2511 12 -41.2880 13 -41.0702 14 -41.6139 15 -41.5623
16 -41.7801 17 -41.9130 18 -41.7817 19 -43.2628 20 -44.2112
21 -44.0599 22 -44.2729 23 -43.4431 24 -79.4017 25 -79.9315
26 -79.7738 27 -80.1564
E-fermi : -5.9228 XC(G=0): -0.9703 alpha+bet : -0.5049
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.1126 2.00000
2 -26.0815 2.00000
3 -25.7073 2.00000
4 -25.5846 2.00000
5 -25.5772 2.00000
6 -24.7677 2.00000
7 -23.7934 2.00000
8 -23.1614 2.00000
9 -22.7665 2.00000
10 -20.8317 2.00000
11 -18.4168 2.00000
12 -17.4413 2.00000
13 -16.0859 2.00000
14 -13.6953 2.00000
15 -13.5469 2.00000
16 -12.7233 2.00000
17 -12.4504 2.00000
18 -11.4544 2.00000
19 -11.3294 2.00000
20 -11.1368 2.00000
21 -10.6484 2.00000
22 -10.2855 2.00000
23 -10.2325 2.00000
24 -9.8098 2.00000
25 -9.3676 2.00000
26 -8.8878 2.00000
27 -8.6660 2.00000
28 -8.1919 2.00000
29 -8.1255 2.00000
30 -7.9310 2.00000
31 -7.8198 2.00000
32 -7.7041 2.00000
33 -7.5044 2.00000
34 -7.1744 2.00000
35 -7.0320 2.00000
36 -6.7617 2.00000
37 -6.6422 2.00000
38 -6.5564 2.00007
39 -6.0912 1.99992
40 -1.8821 -0.00000
41 -0.5549 0.00000
42 -0.2876 0.00000
43 -0.1860 0.00000
44 0.1350 0.00000
45 0.3891 0.00000
46 0.4657 0.00000
47 0.4849 0.00000
48 0.6344 0.00000
49 0.7396 0.00000
50 0.8085 0.00000
51 0.8872 0.00000
52 0.9343 0.00000
53 1.1419 0.00000
54 1.1942 0.00000
55 1.2379 0.00000
56 1.2519 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-25.204 -0.009 -0.035 -0.014 -0.010 7.657 0.004 0.017
-0.009 -25.190 -0.010 0.031 0.010 0.004 7.651 0.005
-0.035 -0.010 -25.203 0.004 0.013 0.017 0.005 7.657
-0.014 0.031 0.004 -25.210 -0.006 0.006 -0.014 -0.001
-0.010 0.010 0.013 -0.006 -25.210 0.004 -0.005 -0.006
7.657 0.004 0.017 0.006 0.004 2.377 -0.002 -0.008
0.004 7.651 0.005 -0.014 -0.005 -0.002 2.380 -0.002
0.017 0.005 7.657 -0.001 -0.006 -0.008 -0.002 2.378
0.006 -0.014 -0.001 7.661 0.003 -0.004 0.007 -0.001
0.004 -0.005 -0.006 0.003 7.660 -0.001 0.003 0.003
0.003 -0.002 0.001 -0.001 -0.001 -0.002 -0.002 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 7.73819 7.73819 7.73819
Ewald 2812.08286 1348.70496 1439.32899 797.07428 -216.85316 417.04920
Hartree 4102.38276 2777.86721 2748.82009 697.21331 -163.41734 322.57010
E(xc) -330.54943 -330.62569 -330.13350 0.19961 -0.25696 0.28815
Local -7864.51022 -5069.75515 -5106.01093 -1482.62591 354.85625 -742.81278
n-local -102.38252 -102.15337 -101.12881 1.69799 -0.09351 1.35756
augment 209.39348 208.64344 206.74973 -1.40985 2.10582 0.25911
Kinetic 1161.59834 1155.35312 1130.15934 -12.05729 23.52330 1.39069
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.2465494 -4.2272813 -4.4768960 0.0921363 -0.1355959 0.1020294
in kB -2.0159186 -2.0067717 -2.1252685 0.0437389 -0.0643700 0.0484353
external PRESSURE = -2.0493196 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
-----------------------------------------------------------------------------------------------
0.250E+02 0.171E+03 -.103E+03 -.226E+02 -.169E+03 0.982E+02 -.247E+01 -.194E+01 0.484E+01 -.124E-02 -.301E-02 0.132E-02
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0.395E+02 -.254E+03 0.452E+02 -.396E+02 0.255E+03 -.446E+02 0.470E-01 -.535E+00 -.645E+00 -.869E-03 -.105E-02 0.195E-02
-.102E+03 -.212E+03 -.121E+03 0.102E+03 0.212E+03 0.121E+03 -.469E+00 -.414E-01 -.421E+00 -.287E-03 -.422E-03 0.191E-02
-.249E+03 -.264E+02 -.753E+02 0.249E+03 0.263E+02 0.761E+02 -.409E+00 0.157E+00 -.903E+00 0.148E-02 -.958E-03 0.177E-02
-.218E+03 0.698E+02 0.137E+03 0.219E+03 -.699E+02 -.136E+03 -.709E+00 0.144E+00 -.495E+00 0.110E-03 -.645E-03 0.141E-02
0.387E+02 -.197E+02 0.260E+03 -.384E+02 0.195E+02 -.260E+03 -.304E+00 0.161E+00 0.323E+00 -.400E-02 -.278E-02 0.159E-02
-.126E+02 -.823E+02 0.608E+02 0.138E+02 0.855E+02 -.649E+02 -.118E+01 -.321E+01 0.412E+01 -.989E-04 0.265E-03 0.126E-04
0.610E+02 -.732E+02 -.154E+02 -.659E+02 0.750E+02 0.173E+02 0.492E+01 -.176E+01 -.188E+01 -.535E-03 -.606E-04 0.378E-03
-.469E+02 -.865E+02 -.118E+02 0.496E+02 0.914E+02 0.116E+02 -.270E+01 -.481E+01 0.225E+00 0.180E-03 0.194E-03 0.362E-03
0.433E+01 -.389E+02 -.849E+02 -.643E+01 0.386E+02 0.900E+02 0.210E+01 0.283E+00 -.511E+01 -.132E-03 -.120E-03 0.490E-03
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0.647E+02 -.326E+02 0.521E+02 -.699E+02 0.343E+02 -.522E+02 0.516E+01 -.169E+01 0.127E+00 -.121E-02 -.366E-03 -.378E-04
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-----------------------------------------------------------------------------------------------
0.329E+02 -.110E+02 -.119E+02 -.227E-12 0.298E-12 0.000E+00 -.329E+02 0.109E+02 0.119E+02 -.671E-02 -.969E-02 0.954E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.64526 7.44988 8.06141 -0.000807 0.019411 0.019601
8.70259 8.74072 6.61931 0.003329 0.010393 0.008051
8.69603 10.18812 7.14449 -0.003756 0.019581 -0.021266
9.80720 10.25813 8.21344 0.002012 -0.008088 0.015677
10.74200 9.04411 7.94328 0.000751 0.023379 -0.021364
10.19868 8.38011 6.66486 0.022819 -0.019447 -0.006970
8.05287 8.57083 5.24802 0.016078 0.018504 0.001723
8.94927 10.83996 6.28575 0.007338 -0.011102 0.008307
7.71693 10.52598 7.51616 0.002234 -0.001450 -0.017918
10.34473 11.21492 8.15878 -0.004747 0.011284 0.007100
9.37967 10.19491 9.22538 0.008385 -0.003856 0.001995
11.79389 9.33995 7.82961 0.005557 0.011426 -0.015599
10.69232 8.33802 8.78341 0.022103 -0.003252 0.006832
10.40755 7.29947 6.61538 -0.007175 0.028114 -0.012040
10.66548 8.83084 5.76738 -0.010899 0.010955 -0.003549
8.59770 9.19370 4.51494 0.005135 -0.015579 0.012452
7.00461 8.90749 5.23816 0.007804 0.006418 0.011987
8.07836 7.53147 4.88913 0.003535 -0.008006 0.017715
6.09677 5.90609 6.99928 0.053852 -0.032306 0.023265
5.62793 7.99197 9.54166 0.049705 0.094814 -0.074967
8.43876 6.40250 10.22772 0.003642 -0.063743 -0.029517
4.87579 7.95108 5.75636 -0.112294 -0.060731 0.122784
4.96751 7.95368 7.32894 -0.020048 -0.022744 -0.002676
6.94114 5.68670 7.46118 -0.030355 0.012146 0.003369
5.98999 8.43459 8.74924 -0.022286 -0.015906 0.031584
8.80907 7.08747 9.64246 -0.044697 -0.048846 0.064536
4.72737 7.39314 6.54217 0.042781 0.048630 -0.151112
-----------------------------------------------------------------------------------
total drift: -0.013125 -0.023735 -0.002748
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -144.7936576046 eV
energy without entropy= -144.8052913111 energy(sigma->0) = -144.79753551
d Force = 0.2498051E-02[ 0.219E-02, 0.281E-02] d Energy = 0.2476666E-02 0.214E-04
d Force =-0.7633639E+00[-0.745E+00,-0.782E+00] d Ewald =-0.7633526E+00-0.113E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.511E-02 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 20.4018
eigenvalue spectrum of G is112.2606112.2606 28.3820 28.3820 7.2197 7.2197 2.2983 2.2983 1.1902 1.1902
1.0164 1.0164 0.4676 0.4676 0.3569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 1) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) : 0.4832597E-02 (-0.1965266E+00)
number of electron 77.9999999 magnetization
augmentation part 10.9198822 magnetization
free energy = -0.144788815810E+03 energy without entropy= -0.144800445774E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 2) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.3409585E-02 (-0.4757368E-02)
number of electron 77.9999999 magnetization
augmentation part 10.9201724 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9934
0.9934
free energy = -0.144792225395E+03 energy without entropy= -0.144803864828E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 3) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.9150903E-05 (-0.1208148E-03)
number of electron 77.9999999 magnetization
augmentation part 10.9196218 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5016
1.0594 1.9438
free energy = -0.144792234546E+03 energy without entropy= -0.144803872385E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 4) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.2363663E-03 (-0.7119335E-04)
number of electron 77.9999999 magnetization
augmentation part 10.9201782 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4234
2.2686 1.0007 1.0007
free energy = -0.144792470912E+03 energy without entropy= -0.144804107730E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 5) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.2453836E-04 (-0.1445887E-04)
number of electron 77.9999999 magnetization
augmentation part 10.9197146 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3448
2.3557 1.1401 1.1401 0.7433
free energy = -0.144792495451E+03 energy without entropy= -0.144804135166E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 6) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.4097689E-05 (-0.1773054E-05)
number of electron 77.9999999 magnetization
augmentation part 10.9197146 magnetization
free energy = -0.144792499548E+03 energy without entropy= -0.144804139620E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-111.1805 2 -59.1989 3 -58.4554 4 -58.1791 5 -58.0832
6 -58.4707 7 -58.5742 8 -41.5693 9 -41.5777 10 -41.3419
11 -41.2597 12 -41.2907 13 -41.0817 14 -41.6307 15 -41.5594
16 -41.7954 17 -41.9138 18 -41.7874 19 -43.2955 20 -44.2543
21 -44.0747 22 -44.3820 23 -43.4489 24 -79.4060 25 -79.9298
26 -79.7684 27 -80.1482
E-fermi : -5.9307 XC(G=0): -0.9686 alpha+bet : -0.5049
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.1181 2.00000
2 -26.0879 2.00000
3 -25.7082 2.00000
4 -25.5897 2.00000
5 -25.5822 2.00000
6 -24.8089 2.00000
7 -23.8120 2.00000
8 -23.1715 2.00000
9 -22.7802 2.00000
10 -20.8400 2.00000
11 -18.4227 2.00000
12 -17.4486 2.00000
13 -16.0898 2.00000
14 -13.7037 2.00000
15 -13.5510 2.00000
16 -12.7577 2.00000
17 -12.4588 2.00000
18 -11.4653 2.00000
19 -11.3338 2.00000
20 -11.1435 2.00000
21 -10.6569 2.00000
22 -10.2917 2.00000
23 -10.2379 2.00000
24 -9.8145 2.00000
25 -9.3599 2.00000
26 -8.8908 2.00000
27 -8.6703 2.00000
28 -8.1944 2.00000
29 -8.1353 2.00000
30 -7.9339 2.00000
31 -7.8205 2.00000
32 -7.7087 2.00000
33 -7.5020 2.00000
34 -7.1823 2.00000
35 -7.0372 2.00000
36 -6.7608 2.00000
37 -6.6408 2.00001
38 -6.5591 2.00008
39 -6.0991 1.99991
40 -1.8850 -0.00000
41 -0.5292 0.00000
42 -0.2868 0.00000
43 -0.1859 0.00000
44 0.1411 0.00000
45 0.4077 0.00000
46 0.4708 0.00000
47 0.4793 0.00000
48 0.6280 0.00000
49 0.7346 0.00000
50 0.8054 0.00000
51 0.8916 0.00000
52 0.9723 0.00000
53 1.1403 0.00000
54 1.1974 0.00000
55 1.2240 0.00000
56 1.2520 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-25.209 -0.009 -0.035 -0.014 -0.010 7.660 0.004 0.017
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0.017 0.005 7.659 -0.001 -0.006 -0.008 -0.002 2.377
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total augmentation occupancy for first ion, spin component: 1
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-0.109 0.026 -0.014 0.119 0.071 -0.303 -0.008 0.152 0.267 0.216 -0.080 0.048 -0.073 3.650 0.152 -0.019
0.054 -0.109 0.075 0.015 0.027 0.106 -0.306 0.279 0.239 0.002 0.054 -0.024 0.221 0.152 3.649 -0.036
0.024 0.075 -0.010 0.066 -0.034 0.079 0.056 -0.025 0.093 -0.084 0.028 0.012 -1.230 -0.019 -0.036 0.427
0.066 -0.015 0.008 -0.072 -0.044 0.093 0.006 -0.049 -0.086 -0.072 -0.013 -0.016 -0.019 -1.138 -0.109 0.017
-0.033 0.066 -0.047 -0.012 -0.016 -0.037 0.092 -0.092 -0.085 -0.006 0.003 0.007 -0.036 -0.109 -1.191 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 7.73819 7.73819 7.73819
Ewald 2808.16908 1344.83308 1441.85901 797.68267 -222.06724 411.11727
Hartree 4098.60844 2774.11115 2750.45078 696.54972 -167.31457 318.75461
E(xc) -330.61503 -330.69646 -330.19983 0.20631 -0.25823 0.28155
Local -7856.56793 -5062.09015 -5109.94552 -1481.99673 363.58957 -733.54870
n-local -102.57971 -102.38891 -101.37368 1.65374 -0.06099 1.33260
augment 209.39457 208.67985 206.77710 -1.43245 2.11099 0.28715
Kinetic 1161.65881 1155.80704 1130.62139 -12.50468 23.63066 1.83459
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.1935922 -4.0062153 -4.0725539 0.1585753 -0.3698108 0.0590883
in kB -1.9907788 -1.9018273 -1.9333196 0.0752787 -0.1755563 0.0280503
external PRESSURE = -1.9419752 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
-----------------------------------------------------------------------------------------------
0.234E+02 0.168E+03 -.100E+03 -.209E+02 -.166E+03 0.956E+02 -.241E+01 -.188E+01 0.476E+01 0.480E-02 0.132E-02 -.123E-02
-.217E+02 -.399E+02 0.132E+03 0.225E+02 0.406E+02 -.132E+03 -.735E+00 -.708E+00 0.291E+00 0.512E-02 0.411E-02 -.449E-02
0.396E+02 -.254E+03 0.450E+02 -.397E+02 0.255E+03 -.444E+02 0.370E-01 -.551E+00 -.630E+00 0.345E-02 0.268E-02 -.368E-02
-.102E+03 -.212E+03 -.121E+03 0.102E+03 0.212E+03 0.121E+03 -.462E+00 -.506E-01 -.433E+00 0.182E-02 0.226E-02 -.280E-02
-.249E+03 -.261E+02 -.754E+02 0.249E+03 0.260E+02 0.763E+02 -.411E+00 0.155E+00 -.898E+00 0.162E-02 0.174E-02 -.318E-02
-.218E+03 0.700E+02 0.136E+03 0.219E+03 -.701E+02 -.136E+03 -.712E+00 0.184E+00 -.515E+00 0.186E-02 0.243E-02 -.312E-02
0.388E+02 -.194E+02 0.259E+03 -.385E+02 0.192E+02 -.260E+03 -.321E+00 0.153E+00 0.341E+00 0.792E-02 0.371E-02 -.377E-02
-.127E+02 -.823E+02 0.608E+02 0.139E+02 0.855E+02 -.649E+02 -.119E+01 -.321E+01 0.413E+01 0.406E-03 -.396E-03 0.453E-04
0.610E+02 -.731E+02 -.153E+02 -.659E+02 0.749E+02 0.172E+02 0.492E+01 -.176E+01 -.187E+01 0.898E-03 0.459E-03 -.522E-03
-.469E+02 -.865E+02 -.118E+02 0.496E+02 0.913E+02 0.116E+02 -.270E+01 -.481E+01 0.227E+00 -.190E-04 -.212E-03 -.464E-03
0.430E+01 -.388E+02 -.849E+02 -.640E+01 0.385E+02 0.900E+02 0.210E+01 0.284E+00 -.511E+01 0.504E-03 0.500E-03 -.558E-03
-.954E+02 -.220E+02 -.222E+01 0.101E+03 0.235E+02 0.169E+01 -.530E+01 -.146E+01 0.519E+00 -.317E-03 0.173E-03 -.410E-03
-.530E+02 0.329E+02 -.647E+02 0.528E+02 -.365E+02 0.690E+02 0.238E+00 0.363E+01 -.434E+01 0.440E-03 0.382E-03 -.531E-03
-.561E+02 0.773E+02 0.274E+02 0.573E+02 -.827E+02 -.277E+02 -.113E+01 0.539E+01 0.291E+00 0.240E-03 0.563E-03 -.490E-03
-.654E+02 -.198E+02 0.767E+02 0.677E+02 0.219E+02 -.810E+02 -.230E+01 -.213E+01 0.432E+01 -.389E-03 0.181E-03 0.111E-03
-.244E+02 -.395E+02 0.853E+02 0.270E+02 0.425E+02 -.890E+02 -.264E+01 -.303E+01 0.361E+01 0.503E-03 -.224E-03 0.768E-03
0.646E+02 -.325E+02 0.521E+02 -.698E+02 0.342E+02 -.523E+02 0.515E+01 -.168E+01 0.144E+00 0.138E-02 0.683E-03 -.289E-03
-.139E+01 0.597E+02 0.723E+02 0.151E+01 -.649E+02 -.741E+02 -.125E+00 0.522E+01 0.187E+01 0.125E-02 0.500E-03 -.299E-03
0.917E+02 0.446E+02 0.544E+02 -.985E+02 -.432E+02 -.582E+02 0.681E+01 -.150E+01 0.373E+01 -.121E-02 -.338E-04 -.682E-03
0.748E+02 0.270E+02 -.110E+03 -.780E+02 -.306E+02 0.116E+03 0.315E+01 0.356E+01 -.659E+01 0.342E-03 0.491E-03 -.113E-02
0.159E+02 0.869E+02 -.102E+03 -.188E+02 -.927E+02 0.107E+03 0.294E+01 0.572E+01 -.502E+01 0.120E-02 0.172E-02 -.159E-02
0.258E+02 -.494E+02 0.980E+02 -.245E+02 0.542E+02 -.105E+03 -.132E+01 -.465E+01 0.691E+01 0.426E-03 -.518E-03 0.627E-03
0.470E+02 -.460E+02 -.419E+02 -.453E+02 0.501E+02 0.481E+02 -.171E+01 -.404E+01 -.622E+01 0.165E-03 -.302E-03 -.276E-03
0.821E+02 0.473E+03 0.703E+02 -.594E+02 -.502E+03 -.602E+02 -.226E+02 0.294E+02 -.999E+01 -.108E-02 -.418E-02 0.929E-02
0.327E+03 -.219E+03 -.210E+03 -.328E+03 0.248E+03 0.189E+03 0.805E+00 -.291E+02 0.216E+02 -.528E-02 -.815E-02 0.983E-02
-.226E+03 0.130E+03 -.379E+03 0.255E+03 -.107E+03 0.375E+03 -.298E+02 -.236E+02 0.426E+01 -.797E-02 -.785E-02 0.750E-02
0.307E+03 0.804E+02 0.138E+03 -.325E+03 -.122E+03 -.134E+03 0.171E+02 0.412E+02 -.357E+01 -.172E-02 0.528E-02 -.148E-02
-----------------------------------------------------------------------------------------------
0.326E+02 -.108E+02 -.118E+02 0.568E-13 -.384E-12 -.313E-12 -.326E+02 0.107E+02 0.118E+02 0.164E-01 0.733E-02 -.282E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.64361 7.45061 8.06342 0.011483 0.012547 0.009338
8.70305 8.74198 6.61767 0.002905 0.002591 0.016437
8.69703 10.18948 7.14232 -0.013932 -0.002651 0.011135
9.80757 10.25880 8.21227 0.011726 -0.021675 -0.002993
10.74239 9.04403 7.94136 0.002610 0.042906 -0.024345
10.19900 8.38119 6.66302 0.018967 0.037471 -0.034287
8.05756 8.57384 5.24449 -0.029344 -0.002367 0.034342
8.95138 10.84000 6.28400 0.013630 0.004121 -0.009034
7.71739 10.52765 7.51237 0.005086 0.001664 -0.014867
10.34513 11.21538 8.15743 0.000469 0.014273 0.008713
9.38096 10.19529 9.22416 -0.000911 -0.004123 0.009935
11.79436 9.34006 7.82742 0.001073 0.009720 -0.012937
10.69330 8.33789 8.78099 0.019103 -0.011614 0.018972
10.40812 7.30221 6.60968 0.001570 -0.012523 -0.007875
10.66435 8.83546 5.76525 -0.019228 -0.003701 0.020750
8.60431 9.19741 4.51531 0.023048 0.005497 -0.011747
7.00880 8.91022 5.23123 0.018940 0.000957 0.011799
8.08536 7.53512 4.88454 -0.000069 -0.013898 0.013865
6.09557 5.89803 7.00779 -0.014917 -0.008122 -0.016728
5.62566 7.98307 9.53963 -0.014000 0.017935 0.071102
8.42693 6.39991 10.22983 -0.024329 -0.116450 0.013361
4.88545 7.95183 5.76752 -0.044415 0.194705 -0.241444
4.96149 7.95011 7.33390 -0.008867 -0.006003 0.013012
6.93954 5.68514 7.46861 0.043061 -0.004995 0.038144
5.98687 8.43004 8.75374 0.038056 0.067677 -0.112127
8.80174 7.08317 9.64793 -0.011078 0.015684 0.007779
4.72251 7.39790 6.54205 -0.030636 -0.219626 0.189698
-----------------------------------------------------------------------------------
total drift: -0.016103 -0.026640 0.000735
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -144.7924995482 eV
energy without entropy= -144.8041396197 energy(sigma->0) = -144.79637957
d Force =-0.1190626E-02[-0.418E-02, 0.180E-02] d Energy =-0.1158056E-02-0.326E-04
d Force = 0.5255812E+01[ 0.527E+01, 0.524E+01] d Ewald = 0.5255634E+01 0.179E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.116E-01 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 29.0920
eigenvalue spectrum of G is277.4166 79.4966 20.5251 20.5251 14.3330 7.5973 7.5973 2.3470 2.3470 0.7525
0.7525 0.9747 0.9747 0.2211 0.5186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 1) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) :-0.9834404E-03 (-0.4165568E-01)
number of electron 77.9999996 magnetization
augmentation part 10.9208096 magnetization
free energy = -0.144793478891E+03 energy without entropy= -0.144805118934E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 2) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.7208407E-03 (-0.9658640E-03)
number of electron 77.9999996 magnetization
augmentation part 10.9209461 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9783
0.9783
free energy = -0.144794199732E+03 energy without entropy= -0.144805841231E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 3) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) : 0.2916587E-04 (-0.2612452E-04)
number of electron 77.9999996 magnetization
augmentation part 10.9207955 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5129
1.0164 2.0093
free energy = -0.144794170566E+03 energy without entropy= -0.144805812802E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 4) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.9540380E-04 (-0.2070481E-04)
number of electron 77.9999996 magnetization
augmentation part 10.9207112 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4136
2.2035 1.0186 1.0186
free energy = -0.144794265969E+03 energy without entropy= -0.144805907833E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 5) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.7377117E-05 (-0.4266775E-05)
number of electron 77.9999996 magnetization
augmentation part 10.9207112 magnetization
free energy = -0.144794273347E+03 energy without entropy= -0.144805915426E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-111.1798 2 -59.1986 3 -58.4554 4 -58.1828 5 -58.0882
6 -58.4703 7 -58.5736 8 -41.5732 9 -41.5813 10 -41.3414
11 -41.2610 12 -41.2958 13 -41.0772 14 -41.6291 15 -41.5725
16 -41.7924 17 -41.9175 18 -41.7839 19 -43.2927 20 -44.2740
21 -44.0767 22 -44.4041 23 -43.4420 24 -79.4054 25 -79.9323
26 -79.7662 27 -80.1465
E-fermi : -5.9310 XC(G=0): -0.9655 alpha+bet : -0.5049
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.1178 2.00000
2 -26.0886 2.00000
3 -25.7069 2.00000
4 -25.5885 2.00000
5 -25.5817 2.00000
6 -24.8140 2.00000
7 -23.8179 2.00000
8 -23.1753 2.00000
9 -22.7778 2.00000
10 -20.8446 2.00000
11 -18.4253 2.00000
12 -17.4506 2.00000
13 -16.0912 2.00000
14 -13.7062 2.00000
15 -13.5521 2.00000
16 -12.7586 2.00000
17 -12.4612 2.00000
18 -11.4687 2.00000
19 -11.3364 2.00000
20 -11.1466 2.00000
21 -10.6593 2.00000
22 -10.2920 2.00000
23 -10.2414 2.00000
24 -9.8158 2.00000
25 -9.3557 2.00000
26 -8.8921 2.00000
27 -8.6689 2.00000
28 -8.1945 2.00000
29 -8.1371 2.00000
30 -7.9402 2.00000
31 -7.8181 2.00000
32 -7.7073 2.00000
33 -7.5007 2.00000
34 -7.1851 2.00000
35 -7.0395 2.00000
36 -6.7603 2.00000
37 -6.6418 2.00001
38 -6.5576 2.00009
39 -6.0993 1.99991
40 -1.8846 -0.00000
41 -0.5298 0.00000
42 -0.2867 0.00000
43 -0.1841 0.00000
44 0.1462 0.00000
45 0.4059 0.00000
46 0.4678 0.00000
47 0.4787 0.00000
48 0.6252 0.00000
49 0.7382 0.00000
50 0.8064 0.00000
51 0.8923 0.00000
52 0.9757 0.00000
53 1.1402 0.00000
54 1.1982 0.00000
55 1.2318 0.00000
56 1.2507 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-25.208 -0.009 -0.035 -0.014 -0.010 7.660 0.004 0.016
-0.009 -25.193 -0.011 0.030 0.011 0.004 7.653 0.005
-0.035 -0.011 -25.207 0.003 0.013 0.016 0.005 7.659
-0.014 0.030 0.003 -25.214 -0.006 0.006 -0.014 -0.001
-0.010 0.011 0.013 -0.006 -25.214 0.004 -0.005 -0.006
7.660 0.004 0.016 0.006 0.004 2.376 -0.002 -0.008
0.004 7.653 0.005 -0.014 -0.005 -0.002 2.379 -0.002
0.016 0.005 7.659 -0.001 -0.006 -0.008 -0.002 2.377
0.006 -0.014 -0.001 7.663 0.003 -0.004 0.007 -0.001
0.004 -0.005 -0.006 0.003 7.662 -0.001 0.003 0.003
0.003 -0.002 0.001 -0.001 -0.001 -0.002 -0.001 0.001
-0.008 0.005 -0.001 0.002 0.002 0.005 0.001 -0.000
-0.003 0.005 0.001 -0.000 0.001 0.002 0.000 -0.001
-0.000 -0.001 0.007 -0.003 0.000 0.002 -0.001 -0.002
-0.001 -0.000 0.002 0.006 -0.003 -0.001 0.002 -0.002
-0.005 0.008 0.001 -0.001 0.003 0.003 0.001 -0.001
-0.001 -0.002 0.011 -0.003 0.001 0.005 -0.001 -0.002
-0.001 -0.001 0.004 0.010 -0.005 -0.002 0.005 -0.004
total augmentation occupancy for first ion, spin component: 1
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0.000 2.003 -0.001 0.000 0.000 -0.001 0.014 -0.005 0.001 -0.001 -0.005 -0.002 -0.127 0.025 -0.109 0.075
-0.001 -0.001 2.003 0.000 0.000 -0.002 -0.005 0.012 0.003 0.002 0.002 0.000 0.015 -0.014 0.075 -0.010
-0.000 0.000 0.000 2.003 -0.000 -0.001 0.001 0.003 0.018 -0.001 -0.002 0.000 -0.111 0.119 0.014 0.067
-0.001 0.000 0.000 -0.000 2.002 -0.006 -0.001 0.002 -0.001 0.011 -0.001 -0.001 0.054 0.070 0.027 -0.035
0.016 -0.001 -0.002 -0.001 -0.006 0.109 -0.006 -0.001 0.004 -0.045 0.046 -0.004 -0.217 -0.304 0.106 0.080
-0.001 0.014 -0.005 0.001 -0.001 -0.006 0.096 -0.020 0.005 -0.021 -0.039 0.005 -0.192 -0.010 -0.307 0.056
-0.002 -0.005 0.012 0.003 0.002 -0.001 -0.020 0.073 0.030 0.011 0.008 -0.003 0.085 0.153 0.280 -0.025
-0.001 0.001 0.003 0.018 -0.001 0.004 0.005 0.030 0.112 0.005 -0.011 0.007 -0.321 0.266 0.237 0.093
-0.006 -0.001 0.002 -0.001 0.011 -0.045 -0.021 0.011 0.005 0.080 -0.010 0.000 0.240 0.215 0.001 -0.084
0.006 -0.005 0.002 -0.002 -0.001 0.046 -0.039 0.008 -0.011 -0.010 1.713 0.087 0.009 -0.079 0.052 0.028
0.004 -0.002 0.000 0.000 -0.001 -0.004 0.005 -0.003 0.007 0.000 0.087 0.013 -0.035 0.048 -0.024 0.012
-0.037 -0.127 0.015 -0.111 0.054 -0.217 -0.192 0.085 -0.321 0.240 0.009 -0.035 3.806 -0.074 0.217 -1.231
-0.109 0.025 -0.014 0.119 0.070 -0.304 -0.010 0.153 0.266 0.215 -0.079 0.048 -0.074 3.650 0.151 -0.018
0.054 -0.109 0.075 0.014 0.027 0.106 -0.307 0.280 0.237 0.001 0.052 -0.024 0.217 0.151 3.647 -0.034
0.025 0.075 -0.010 0.067 -0.035 0.080 0.056 -0.025 0.093 -0.084 0.028 0.012 -1.231 -0.018 -0.034 0.427
0.066 -0.014 0.008 -0.072 -0.043 0.093 0.007 -0.050 -0.086 -0.071 -0.013 -0.016 -0.018 -1.139 -0.109 0.016
-0.033 0.066 -0.047 -0.011 -0.016 -0.037 0.092 -0.092 -0.085 -0.006 0.004 0.007 -0.034 -0.109 -1.190 0.005
------------------------ aborting loop because EDIFF is reached ----------------------------------------