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 21:17:29
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
NFREE = 15
IBRION = 1
NSW = 100
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.41 0.77 0.32 0.73 0.75
NPAR = 3
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 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
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
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!!)
PAW_PBE N 08Apr2002 :
energy of atom 5 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (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 0.516 0.523 0.551- 38 1.95 40 2.04 2 2.18
2 0.583 0.606 0.451- 3 1.52 6 1.52 7 1.53 1 2.18
3 0.585 0.701 0.486- 13 1.08 12 1.09 2 1.52 4 1.54
4 0.662 0.705 0.553- 14 1.09 15 1.10 3 1.54 5 1.54
5 0.726 0.629 0.526- 16 1.09 17 1.10 6 1.54 4 1.54
6 0.682 0.584 0.445- 18 1.08 19 1.09 2 1.52 5 1.54
7 0.531 0.595 0.364- 22 1.08 21 1.09 20 1.09 2 1.53
8 0.510 0.522 0.752- 26 1.09 28 1.09 27 1.10 40 1.44
9 0.625 0.430 0.690- 30 1.09 29 1.09 31 1.10 40 1.44
10 0.605 0.312 0.438- 34 1.04 33 1.07 32 1.09 41 1.37
11 0.487 0.255 0.521- 36 1.04 35 1.05 37 1.07 41 1.45
12 0.598 0.744 0.429- 3 1.09
13 0.522 0.723 0.514- 3 1.08
14 0.695 0.770 0.553- 4 1.09
15 0.639 0.694 0.622- 4 1.10
16 0.793 0.653 0.509- 5 1.09
17 0.735 0.582 0.581- 5 1.10
18 0.697 0.514 0.440- 6 1.08
19 0.705 0.614 0.383- 6 1.09
20 0.561 0.638 0.314- 7 1.09
21 0.462 0.614 0.370- 7 1.09
22 0.533 0.527 0.339- 7 1.08
23 0.366 0.564 0.616- 38 0.93
24 0.364 0.465 0.454- 39 0.57
25 0.446 0.369 0.439-
26 0.468 0.580 0.739- 8 1.09
27 0.466 0.466 0.770- 8 1.10
28 0.552 0.537 0.810- 8 1.09
29 0.670 0.443 0.746- 9 1.09
30 0.668 0.418 0.632- 9 1.09
31 0.589 0.368 0.705- 9 1.10
32 0.629 0.369 0.398- 10 1.09
33 0.651 0.297 0.490- 10 1.07
34 0.605 0.257 0.396- 10 1.04
35 0.481 0.197 0.483- 11 1.05
36 0.422 0.270 0.544- 11 1.04
37 0.526 0.237 0.578- 11 1.07
38 0.403 0.584 0.571- 23 0.93 1 1.95
39 0.387 0.434 0.449- 24 0.57
40 0.567 0.504 0.676- 9 1.44 8 1.44 1 2.04
41 0.521 0.329 0.468- 10 1.37 11 1.45
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
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)
0.516135620 0.523148790 0.551272890
0.582511020 0.605818690 0.451405050
0.584664540 0.700966080 0.486398180
0.662393660 0.704918840 0.553261390
0.726200500 0.628975950 0.525794990
0.681544540 0.584178660 0.445290750
0.531123800 0.595006030 0.364304600
0.510186720 0.522074460 0.751513020
0.625321070 0.429777610 0.690156900
0.605226210 0.312377020 0.437639740
0.486553160 0.255473360 0.521261760
0.598307790 0.743662040 0.428825770
0.521696970 0.723306850 0.514033260
0.694940690 0.770076910 0.552720230
0.638656760 0.694164640 0.621524670
0.792826430 0.653143390 0.509335200
0.734705210 0.581764890 0.580918520
0.696555230 0.513710500 0.440324820
0.704987260 0.614360160 0.383290220
0.561162310 0.637610030 0.313806490
0.461508010 0.614271500 0.369898900
0.532671430 0.527314730 0.339004000
0.365857090 0.563582260 0.615839750
0.364112890 0.464689170 0.454212700
0.445910700 0.368826030 0.438658470
0.467833070 0.579596940 0.739189420
0.466324230 0.465903970 0.770106870
0.551561670 0.537437530 0.809615090
0.670246430 0.442892160 0.746046800
0.667795220 0.417703570 0.632349640
0.589042150 0.368021400 0.705206500
0.629282750 0.369038300 0.398479380
0.650707030 0.296605920 0.489978000
0.604515850 0.256573340 0.396315840
0.481306340 0.197307110 0.482514610
0.422472600 0.270432160 0.544058390
0.525704550 0.237158920 0.578265270
0.403011640 0.584402040 0.570778460
0.386556790 0.434055880 0.449045670
0.567122300 0.504460380 0.676056800
0.520905650 0.328800260 0.468098920
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.066666667 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.066666667 0.066666667 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 72
number of dos NEDOS = 301 number of ions NIONS = 41
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 512000
max r-space proj IRMAX = 2896 max aug-charges IRDMAX= 6973
dimension x,y,z NGX = 80 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 160 NGYF= 160 NGZF= 160
support grid NGXF= 160 NGYF= 160 NGZF= 160
ions per type = 1 10 26 2 2
NGX,Y,Z is equivalent to a cutoff of 8.87, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.73, 17.73, 17.73 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 24.46 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 100 number of steps for IOM
NBLOCK = 1; KBLOCK = 100 inner block; outer block
IBRION = 1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 15 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.514E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 118.71 12.01 1.00 16.00 14.00
Ionic Valenz
ZVAL = 14.00 4.00 1.00 6.00 5.00
Atomic Wigner-Seitz radii
RWIGS = 1.41 0.77 0.32 0.73 0.75
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 102.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.35E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 82.32 555.50
Fermi-wavevector in a.u.,A,eV,Ry = 0.509938 0.963642 3.538008 0.260036
Thomas-Fermi vector in A = 1.522693
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 21
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 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)
0.51613562 0.52314879 0.55127289
0.58251102 0.60581869 0.45140505
0.58466454 0.70096608 0.48639818
0.66239366 0.70491884 0.55326139
0.72620050 0.62897595 0.52579499
0.68154454 0.58417866 0.44529075
0.53112380 0.59500603 0.36430460
0.51018672 0.52207446 0.75151302
0.62532107 0.42977761 0.69015690
0.60522621 0.31237702 0.43763974
0.48655316 0.25547336 0.52126176
0.59830779 0.74366204 0.42882577
0.52169697 0.72330685 0.51403326
0.69494069 0.77007691 0.55272023
0.63865676 0.69416464 0.62152467
0.79282643 0.65314339 0.50933520
0.73470521 0.58176489 0.58091852
0.69655523 0.51371050 0.44032482
0.70498726 0.61436016 0.38329022
0.56116231 0.63761003 0.31380649
0.46150801 0.61427150 0.36989890
0.53267143 0.52731473 0.33900400
0.36585709 0.56358226 0.61583975
0.36411289 0.46468917 0.45421270
0.44591070 0.36882603 0.43865847
0.46783307 0.57959694 0.73918942
0.46632423 0.46590397 0.77010687
0.55156167 0.53743753 0.80961509
0.67024643 0.44289216 0.74604680
0.66779522 0.41770357 0.63234964
0.58904215 0.36802140 0.70520650
0.62928275 0.36903830 0.39847938
0.65070703 0.29660592 0.48997800
0.60451585 0.25657334 0.39631584
0.48130634 0.19730711 0.48251461
0.42247260 0.27043216 0.54405839
0.52570455 0.23715892 0.57826527
0.40301164 0.58440204 0.57077846
0.38655679 0.43405588 0.44904567
0.56712230 0.50446038 0.67605680
0.52090565 0.32880026 0.46809892
position of ions in cartesian coordinates (Angst):
7.74203430 7.84723185 8.26909335
8.73766530 9.08728035 6.77107575
8.76996810 10.51449120 7.29597270
9.93590490 10.57378260 8.29892085
10.89300750 9.43463925 7.88692485
10.22316810 8.76267990 6.67936125
7.96685700 8.92509045 5.46456900
7.65280080 7.83111690 11.27269530
9.37981605 6.44666415 10.35235350
9.07839315 4.68565530 6.56459610
7.29829740 3.83210040 7.81892640
8.97461685 11.15493060 6.43238655
7.82545455 10.84960275 7.71049890
10.42411035 11.55115365 8.29080345
9.57985140 10.41246960 9.32287005
11.89239645 9.79715085 7.64002800
11.02057815 8.72647335 8.71377780
10.44832845 7.70565750 6.60487230
10.57480890 9.21540240 5.74935330
8.41743465 9.56415045 4.70709735
6.92262015 9.21407250 5.54848350
7.99007145 7.90972095 5.08506000
5.48785635 8.45373390 9.23759625
5.46169335 6.97033755 6.81319050
6.68866050 5.53239045 6.57987705
7.01749605 8.69395410 11.08784130
6.99486345 6.98855955 11.55160305
8.27342505 8.06156295 12.14422635
10.05369645 6.64338240 11.19070200
10.01692830 6.26555355 9.48524460
8.83563225 5.52032100 10.57809750
9.43924125 5.53557450 5.97719070
9.76060545 4.44908880 7.34967000
9.06773775 3.84860010 5.94473760
7.21959510 2.95960665 7.23771915
6.33708900 4.05648240 8.16087585
7.88556825 3.55738380 8.67397905
6.04517460 8.76603060 8.56167690
5.79835185 6.51083820 6.73568505
8.50683450 7.56690570 10.14085200
7.81358475 4.93200390 7.02148380
--------------------------------------------------------------------------------------------------------
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 240712. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 5240. kBytes
fftplans : 48860. kBytes
grid : 132280. kBytes
one-center: 637. kBytes
wavefun : 23695. 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 102.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2755
Maximum index for augmentation-charges 2208 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.118
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.6564930E+03 (-0.3005101E+04)
number of electron 102.0000000 magnetization
augmentation part 102.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7846.41251831
-Hartree energ DENC = -11673.45176205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.29946847
PAW double counting = 3812.55163371 -3861.68686619
entropy T*S EENTRO = -0.01611479
eigenvalues EBANDS = -909.15418495
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 656.49302535 eV
energy without entropy = 656.50914014 energy(sigma->0) = 656.49839694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.6494654E+03 (-0.6196370E+03)
number of electron 102.0000000 magnetization
augmentation part 102.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7846.41251831
-Hartree energ DENC = -11673.45176205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.29946847
PAW double counting = 3812.55163371 -3861.68686619
entropy T*S EENTRO = 0.01541358
eigenvalues EBANDS = -1558.65114747
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7.02759120 eV
energy without entropy = 7.01217762 energy(sigma->0) = 7.02245334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.2251954E+03 (-0.2237449E+03)
number of electron 102.0000000 magnetization
augmentation part 102.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7846.41251831
-Hartree energ DENC = -11673.45176205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.29946847
PAW double counting = 3812.55163371 -3861.68686619
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1783.84276945
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.16784854 eV
energy without entropy = -218.17944435 energy(sigma->0) = -218.17171381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1632994E+02 (-0.1627213E+02)
number of electron 102.0000000 magnetization
augmentation part 102.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7846.41251831
-Hartree energ DENC = -11673.45176205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.29946847
PAW double counting = 3812.55163371 -3861.68686619
entropy T*S EENTRO = 0.01173054
eigenvalues EBANDS = -1800.17284081
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -234.49778518 eV
energy without entropy = -234.50951571 energy(sigma->0) = -234.50169535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.5149507E+00 (-0.5146479E+00)
number of electron 102.0000077 magnetization
augmentation part 11.8459852 magnetization
Broyden mixing:
rms(total) = 0.29248E+01 rms(broyden)= 0.29226E+01
rms(prec ) = 0.34306E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7846.41251831
-Hartree energ DENC = -11673.45176205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.29946847
PAW double counting = 3812.55163371 -3861.68686619
entropy T*S EENTRO = 0.01179753
eigenvalues EBANDS = -1800.68785848
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -235.01273586 eV
energy without entropy = -235.02453339 energy(sigma->0) = -235.01666837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.2717085E+02 (-0.6741730E+01)
number of electron 102.0000069 magnetization
augmentation part 11.0639912 magnetization
Broyden mixing:
rms(total) = 0.13171E+01 rms(broyden)= 0.13165E+01
rms(prec ) = 0.14782E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2175
1.2175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7846.41251831
-Hartree energ DENC = -11887.18627410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.30183452
PAW double counting = 5489.36899399 -5538.05032524
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1572.23856224
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -207.84188612 eV
energy without entropy = -207.85348193 energy(sigma->0) = -207.84575139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2967957E+01 (-0.1199668E+01)
number of electron 102.0000070 magnetization
augmentation part 10.8922108 magnetization
Broyden mixing:
rms(total) = 0.75604E+00 rms(broyden)= 0.75579E+00
rms(prec ) = 0.82761E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6031
1.2800 1.9263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7846.41251831
-Hartree energ DENC = -11987.67499529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.68708850
PAW double counting = 7131.04653404 -7182.23598180
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1471.65902124
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -204.87392884 eV
energy without entropy = -204.88552465 energy(sigma->0) = -204.87779411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.9310559E+00 (-0.2911168E+00)
number of electron 102.0000070 magnetization
augmentation part 10.9166757 magnetization
Broyden mixing:
rms(total) = 0.24012E+00 rms(broyden)= 0.23988E+00
rms(prec ) = 0.30275E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4316
2.2509 1.0219 1.0219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7846.41251831
-Hartree energ DENC = -12046.40152389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.77927524
PAW double counting = 8530.64435002 -8584.27635708
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1412.65106420
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -203.94287297 eV
energy without entropy = -203.95446878 energy(sigma->0) = -203.94673824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.2094074E+00 (-0.8347687E-01)
number of electron 102.0000070 magnetization
augmentation part 10.8890251 magnetization
Broyden mixing:
rms(total) = 0.99892E-01 rms(broyden)= 0.99653E-01
rms(prec ) = 0.15038E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3570
2.2737 1.2148 1.2148 0.7249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7846.41251831
-Hartree energ DENC = -12073.96972842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.00207342
PAW double counting = 8841.92937555 -8895.89957344
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1385.75805958
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -203.73346553 eV
energy without entropy = -203.74506134 energy(sigma->0) = -203.73733080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.4454552E-01 (-0.2568010E-01)
number of electron 102.0000070 magnetization
augmentation part 10.8557659 magnetization
Broyden mixing:
rms(total) = 0.72614E-01 rms(broyden)= 0.72525E-01
rms(prec ) = 0.11271E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3027
2.1932 1.7237 0.9453 0.9453 0.7059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7846.41251831
-Hartree energ DENC = -12089.22549477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.43469408
PAW double counting = 8900.62960922 -8954.43550996
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1371.05466552
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -203.68892001 eV
energy without entropy = -203.70051582 energy(sigma->0) = -203.69278528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.2413978E-01 (-0.6394119E-02)
number of electron 102.0000070 magnetization
augmentation part 10.8742665 magnetization
Broyden mixing:
rms(total) = 0.32780E-01 rms(broyden)= 0.32742E-01
rms(prec ) = 0.74699E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3146
2.1039 2.1039 1.0546 1.0546 0.7851 0.7851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7846.41251831
-Hartree energ DENC = -12096.63997764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.44060428
PAW double counting = 8897.30359510 -8951.08358243
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1363.64786647
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -203.66478023 eV
energy without entropy = -203.67637604 energy(sigma->0) = -203.66864550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1883675E-01 (-0.2359635E-02)
number of electron 102.0000070 magnetization
augmentation part 10.8777202 magnetization
Broyden mixing:
rms(total) = 0.24220E-01 rms(broyden)= 0.24212E-01
rms(prec ) = 0.51003E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4321
2.6146 2.6146 1.3564 0.9305 0.9305 0.8300 0.7486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7846.41251831
-Hartree energ DENC = -12112.42944814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.67107645
PAW double counting = 8875.83567620 -8929.46838905
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1348.21730590
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -203.64594348 eV
energy without entropy = -203.65753929 energy(sigma->0) = -203.64980875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.5881353E-02 (-0.2383829E-02)
number of electron 102.0000070 magnetization
augmentation part 10.8715636 magnetization
Broyden mixing:
rms(total) = 0.15255E-01 rms(broyden)= 0.15233E-01
rms(prec ) = 0.28735E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5444
3.4723 2.4895 1.4348 1.4348 0.8985 0.8985 0.9995 0.7270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7846.41251831
-Hartree energ DENC = -12128.51921325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.90297591
PAW double counting = 8844.09955712 -8897.55424644
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1332.53158240
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -203.64006212 eV
energy without entropy = -203.65165793 energy(sigma->0) = -203.64392739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.1040027E-01 (-0.8515406E-03)
number of electron 102.0000070 magnetization
augmentation part 10.8705584 magnetization
Broyden mixing:
rms(total) = 0.10572E-01 rms(broyden)= 0.10564E-01
rms(prec ) = 0.17381E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6022
4.0850 2.4697 1.9321 1.3909 0.7335 0.9943 0.9943 0.9101 0.9101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7846.41251831
-Hartree energ DENC = -12136.38199039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.95636834
PAW double counting = 8834.73970967 -8888.16196818
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1324.76502878
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -203.65046239 eV
energy without entropy = -203.66205820 energy(sigma->0) = -203.65432766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1064564E-01 (-0.2792974E-03)
number of electron 102.0000070 magnetization
augmentation part 10.8723881 magnetization
Broyden mixing:
rms(total) = 0.56921E-02 rms(broyden)= 0.56853E-02
rms(prec ) = 0.10243E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7210
5.2592 2.6318 2.3613 1.4094 0.7474 0.8948 1.0142 1.0142 0.9391 0.9391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7846.41251831
-Hartree energ DENC = -12138.85967982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.94276722
PAW double counting = 8834.92213406 -8888.34784647
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1322.28092997
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -203.66110803 eV
energy without entropy = -203.67270384 energy(sigma->0) = -203.66497330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.8155254E-02 (-0.1144084E-03)
number of electron 102.0000070 magnetization
augmentation part 10.8721796 magnetization
Broyden mixing:
rms(total) = 0.35381E-02 rms(broyden)= 0.35345E-02
rms(prec ) = 0.62733E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7663
5.8705 2.8039 2.2632 1.5692 1.2568 1.0633 1.0633 0.7468 0.9075 0.9425
0.9425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7846.41251831
-Hartree energ DENC = -12140.64473239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.94074210
PAW double counting = 8837.05517399 -8890.48169133
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1320.50120261
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -203.66926328 eV
energy without entropy = -203.68085909 energy(sigma->0) = -203.67312855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.6246005E-02 (-0.6821899E-04)
number of electron 102.0000070 magnetization
augmentation part 10.8717058 magnetization
Broyden mixing:
rms(total) = 0.21850E-02 rms(broyden)= 0.21832E-02
rms(prec ) = 0.38749E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8652
6.7726 3.2654 2.2765 2.2765 1.2552 0.9926 0.9926 0.9236 0.9236 1.1236
0.7539 0.8261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7846.41251831
-Hartree energ DENC = -12141.14959643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.92886842
PAW double counting = 8838.11008752 -8891.53669045
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1319.99062531
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -203.67550929 eV
energy without entropy = -203.68710510 energy(sigma->0) = -203.67937456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.3658945E-02 (-0.3337568E-04)
number of electron 102.0000070 magnetization
augmentation part 10.8718228 magnetization
Broyden mixing:
rms(total) = 0.11704E-02 rms(broyden)= 0.11699E-02
rms(prec ) = 0.21157E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9006
7.2765 3.5789 2.2644 2.2644 1.4948 1.0292 1.0292 1.1701 1.1701 0.9229
0.9229 0.7535 0.8313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7846.41251831
-Hartree energ DENC = -12141.29398416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.91783084
PAW double counting = 8840.13410434 -8893.56933505
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1319.83023114
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -203.67916823 eV
energy without entropy = -203.69076404 energy(sigma->0) = -203.68303350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1494952E-02 (-0.1264304E-04)
number of electron 102.0000070 magnetization
augmentation part 10.8718683 magnetization
Broyden mixing:
rms(total) = 0.10303E-02 rms(broyden)= 0.10293E-02
rms(prec ) = 0.15541E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9838
7.7396 4.3500 2.4889 2.4889 1.8149 1.3038 1.0110 1.0110 0.7509 1.0457
1.0457 0.8773 0.9227 0.9227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7846.41251831
-Hartree energ DENC = -12141.39166842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.91779206
PAW double counting = 8839.85651729 -8893.29304233
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1319.73270874
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -203.68066318 eV
energy without entropy = -203.69225899 energy(sigma->0) = -203.68452845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.8859693E-03 (-0.6673018E-05)
number of electron 102.0000070 magnetization
augmentation part 10.8717903 magnetization
Broyden mixing:
rms(total) = 0.37014E-03 rms(broyden)= 0.36924E-03
rms(prec ) = 0.70246E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0014
7.9412 4.7968 2.7011 2.4713 1.8101 1.4849 1.0148 1.0148 0.9198 0.9198
0.7506 0.9003 0.9003 1.1975 1.1975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7846.41251831
-Hartree energ DENC = -12141.37987188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.91605998
PAW double counting = 8839.13950593 -8892.57467815
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1319.74501197
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -203.68154915 eV
energy without entropy = -203.69314496 energy(sigma->0) = -203.68541442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.2780585E-03 (-0.1217719E-05)
number of electron 102.0000070 magnetization
augmentation part 10.8717540 magnetization
Broyden mixing:
rms(total) = 0.26844E-03 rms(broyden)= 0.26825E-03
rms(prec ) = 0.46188E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0640
8.0527 5.4796 3.0177 2.6028 2.2210 1.6873 1.3417 1.0131 1.0131 0.9237
0.9237 0.7509 0.8681 0.9540 1.0871 1.0871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7846.41251831
-Hartree energ DENC = -12141.41904750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.91658903
PAW double counting = 8839.14728372 -8892.58132001
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1319.70777939
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -203.68182721 eV
energy without entropy = -203.69342302 energy(sigma->0) = -203.68569248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.1689058E-03 (-0.8187395E-06)
number of electron 102.0000070 magnetization
augmentation part 10.8717363 magnetization
Broyden mixing:
rms(total) = 0.13029E-03 rms(broyden)= 0.13009E-03
rms(prec ) = 0.23575E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0618
8.1367 5.7589 3.2483 2.5838 2.2384 1.7222 1.3524 1.3524 1.0163 1.0163
1.2296 0.9236 0.9236 0.7508 0.8724 0.9624 0.9624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7846.41251831
-Hartree energ DENC = -12141.43065315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.91633124
PAW double counting = 8839.03253799 -8892.46622185
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1319.69643729
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -203.68199612 eV
energy without entropy = -203.69359193 energy(sigma->0) = -203.68586139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.4520638E-04 (-0.2347446E-06)
number of electron 102.0000070 magnetization
augmentation part 10.8717384 magnetization
Broyden mixing:
rms(total) = 0.98507E-04 rms(broyden)= 0.98437E-04
rms(prec ) = 0.16157E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0943
8.1314 6.1816 3.5716 2.5427 2.3226 2.3226 1.4968 1.4968 1.0182 1.0182
0.9241 0.9241 1.1325 1.1325 0.7509 0.8722 0.9290 0.9290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7846.41251831
-Hartree energ DENC = -12141.44312785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.91620852
PAW double counting = 8839.07619695 -8892.51025320
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1319.68351269
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -203.68204132 eV
energy without entropy = -203.69363713 energy(sigma->0) = -203.68590659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.2330263E-04 (-0.1605052E-06)
number of electron 102.0000070 magnetization
augmentation part 10.8717466 magnetization
Broyden mixing:
rms(total) = 0.56683E-04 rms(broyden)= 0.56642E-04
rms(prec ) = 0.95049E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1209
8.3199 6.5125 4.1727 2.7113 2.4363 1.9660 1.5390 1.5390 1.5141 1.0172
1.0172 0.9235 0.9235 0.7509 1.0987 1.0987 0.8671 0.9445 0.9445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7846.41251831
-Hartree energ DENC = -12141.45262457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.91610071
PAW double counting = 8839.09853506 -8892.53293717
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1319.67358559
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -203.68206463 eV
energy without entropy = -203.69366044 energy(sigma->0) = -203.68592990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.7314446E-05 (-0.5822199E-07)
number of electron 102.0000070 magnetization
augmentation part 10.8717466 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 13.24078114
Ewald energy TEWEN = 7846.41251831
-Hartree energ DENC = -12141.45893705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.91620940
PAW double counting = 8839.08952249 -8892.52380212
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1319.66751160
atomic energy EATOM = 5082.29755168
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -203.68207194 eV
energy without entropy = -203.69366775 energy(sigma->0) = -203.68593721
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.6991 0.5201 0.7215 0.7089
(the norm of the test charge is 1.0000)
1-110.9115 2 -58.9279 3 -58.2604 4 -58.1058 5 -58.1259
6 -58.2858 7 -57.9773 8 -58.7905 9 -58.7913 10 -58.1309
11 -57.8575 12 -41.5580 13 -41.5183 14 -41.3476 15 -41.2727
16 -41.3710 17 -41.3180 18 -41.6490 19 -41.5522 20 -41.4781
21 -41.3162 22 -41.3237 23 -44.4269 24 -62.9869 25 -39.9376
26 -41.7766 27 -41.4566 28 -41.6630 29 -41.6081 30 -41.8072
31 -41.4671 32 -41.1830 33 -41.4329 34 -41.4958 35 -41.3543
36 -41.3128 37 -41.1870 38 -79.4463 39 -78.5755 40 -73.0016
41 -72.0930
E-fermi : -3.7306 XC(G=0): -1.2931 alpha+bet : -0.7126
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8612 2.00000
2 -25.4772 2.00000
3 -25.4498 2.00000
4 -25.3660 2.00000
5 -25.2861 2.00000
6 -25.2451 2.00000
7 -23.2537 2.00000
8 -22.0178 2.00000
9 -21.6724 2.00000
10 -20.8646 2.00000
11 -18.2542 2.00000
12 -17.4164 2.00000
13 -17.3135 2.00000
14 -16.8791 2.00000
15 -15.9661 2.00000
16 -14.8522 2.00000
17 -14.3114 2.00000
18 -13.7107 2.00000
19 -13.3839 2.00000
20 -12.3887 2.00000
21 -11.8920 2.00000
22 -11.5549 2.00000
23 -11.3474 2.00000
24 -11.1556 2.00000
25 -10.8113 2.00000
26 -10.7679 2.00000
27 -10.4940 2.00000
28 -10.4003 2.00000
29 -10.1234 2.00000
30 -10.0037 2.00000
31 -9.7990 2.00000
32 -9.5400 2.00000
33 -9.2084 2.00000
34 -8.8765 2.00000
35 -8.7749 2.00000
36 -8.6962 2.00000
37 -8.6649 2.00000
38 -8.1273 2.00000
39 -8.0224 2.00000
40 -7.9608 2.00000
41 -7.9133 2.00000
42 -7.5693 2.00000
43 -7.3014 2.00000
44 -7.2461 2.00000
45 -6.8238 2.00000
46 -6.3899 2.00000
47 -6.2258 2.00000
48 -5.3639 2.00000
49 -4.9950 2.00000
50 -4.9150 2.00000
51 -3.8989 2.00000
52 -2.4845 -0.00000
53 -0.4260 -0.00000
54 -0.2396 -0.00000
55 -0.0407 -0.00000
56 0.1236 -0.00000
57 0.3283 -0.00000
58 0.4013 -0.00000
59 0.4903 -0.00000
60 0.6459 -0.00000
61 0.7514 -0.00000
62 0.8242 -0.00000
63 0.8630 -0.00000
64 0.8934 -0.00000
65 1.0262 -0.00000
66 1.1022 -0.00000
67 1.2403 -0.00000
68 1.2623 -0.00000
69 1.2803 -0.00000
70 1.3320 -0.00000
71 1.4244 -0.00000
72 1.4352 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-25.030 -0.021 0.021 -0.039 -0.001 7.561 0.009 -0.010
-0.021 -25.006 -0.031 -0.011 0.044 0.009 7.550 0.014
0.021 -0.031 -24.954 -0.002 -0.040 -0.010 0.014 7.525
-0.039 -0.011 -0.002 -24.934 -0.015 0.018 0.005 0.001
-0.001 0.044 -0.040 -0.015 -25.032 0.000 -0.021 0.019
7.561 0.009 -0.010 0.018 0.000 2.417 -0.005 0.004
0.009 7.550 0.014 0.005 -0.021 -0.005 2.421 -0.006
-0.010 0.014 7.525 0.001 0.019 0.004 -0.006 2.433
0.018 0.005 0.001 7.516 0.007 -0.010 -0.003 -0.002
0.000 -0.021 0.019 0.007 7.562 -0.000 0.010 -0.008
-0.001 -0.005 0.003 -0.003 0.002 0.002 0.001 -0.004
0.003 0.012 -0.008 0.006 -0.007 -0.004 -0.005 0.008
-0.003 0.002 0.002 -0.000 0.003 0.002 0.006 -0.005
-0.000 -0.003 0.003 -0.002 0.000 0.001 0.009 0.005
-0.003 -0.000 0.002 0.003 -0.003 0.007 0.001 -0.002
-0.004 0.004 0.002 -0.001 0.005 0.003 0.011 -0.008
-0.001 -0.005 0.005 -0.003 0.000 0.002 0.014 0.008
-0.003 -0.001 0.004 0.004 -0.005 0.012 0.002 -0.004
total augmentation occupancy for first ion, spin component: 1
2.002 -0.001 0.001 -0.001 -0.001 0.012 -0.005 0.005 -0.003 -0.005 -0.003 -0.005 0.019 -0.069 0.113 -0.007
-0.001 2.002 -0.001 -0.000 0.001 -0.005 0.010 -0.006 0.000 0.003 -0.009 -0.008 -0.060 0.018 -0.066 0.038
0.001 -0.001 2.003 0.000 -0.001 0.005 -0.006 0.016 0.005 -0.004 0.004 0.006 -0.034 0.035 0.091 0.020
-0.001 -0.000 0.000 2.002 -0.001 -0.003 0.000 0.005 0.014 -0.002 -0.007 -0.003 -0.067 0.140 -0.001 0.040
-0.001 0.001 -0.001 -0.001 2.001 -0.005 0.003 -0.004 -0.002 0.008 0.003 0.007 0.035 0.030 -0.039 -0.024
0.012 -0.005 0.005 -0.003 -0.005 0.079 -0.021 0.033 0.001 -0.022 -0.016 -0.012 -0.096 -0.205 0.382 0.041
-0.005 0.010 -0.006 0.000 0.003 -0.021 0.055 -0.024 0.002 0.010 -0.080 -0.002 -0.001 0.092 -0.182 0.001
0.005 -0.006 0.016 0.005 -0.004 0.033 -0.024 0.084 0.041 -0.019 0.044 0.003 -0.155 0.246 0.355 0.054
-0.003 0.000 0.005 0.014 -0.002 0.001 0.002 0.041 0.095 0.005 -0.042 0.005 -0.182 0.306 0.135 0.054
-0.005 0.003 -0.004 -0.002 0.008 -0.022 0.010 -0.019 0.005 0.053 0.033 0.010 0.061 0.089 -0.229 -0.014
-0.003 -0.009 0.004 -0.007 0.003 -0.016 -0.080 0.044 -0.042 0.033 1.769 0.068 0.297 0.107 0.089 -0.151
-0.005 -0.008 0.006 -0.003 0.007 -0.012 -0.002 0.003 0.005 0.010 0.068 0.011 0.071 0.068 -0.044 -0.025
0.019 -0.060 -0.034 -0.067 0.035 -0.096 -0.001 -0.155 -0.182 0.061 0.297 0.071 2.188 -0.721 -0.619 -0.607
-0.069 0.018 0.035 0.140 0.030 -0.205 0.092 0.246 0.306 0.089 0.107 0.068 -0.721 3.774 -0.172 0.228
0.113 -0.066 0.091 -0.001 -0.039 0.382 -0.182 0.355 0.135 -0.229 0.089 -0.044 -0.619 -0.172 3.703 0.277
-0.007 0.038 0.020 0.040 -0.024 0.041 0.001 0.054 0.054 -0.014 -0.151 -0.025 -0.607 0.228 0.277 0.194
0.041 -0.007 -0.018 -0.081 -0.017 0.057 -0.027 -0.076 -0.092 -0.027 -0.087 -0.022 0.229 -1.150 0.019 -0.077
-0.065 0.040 -0.057 0.004 0.025 -0.126 0.055 -0.117 -0.047 0.071 0.010 0.016 0.276 0.017 -1.190 -0.115
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 13.24078 13.24078 13.24078
Ewald 2053.98858 3470.14739 2322.26974 287.21434 -103.59083 -23.32734
Hartree 3417.18564 4928.13779 3796.14254 430.11095 -56.36525 60.23136
E(xc) -407.46224 -408.25309 -408.17943 -0.79019 -0.29943 -0.35643
Local -6562.29936 -9483.58338 -7249.94016 -767.19646 155.88345 -68.45748
n-local -127.42819 -136.04677 -127.47007 -3.65073 -3.46396 -1.69209
augment 196.66120 197.10868 197.86989 2.02776 1.14640 2.08563
Kinetic 1441.25324 1460.51024 1460.64408 20.21314 13.69344 21.26374
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 25.1396570 41.2616356 4.5773713 -32.0711823 7.0038087 -10.2526139
in kB 11.9342781 19.5876910 2.1729661 -15.2248063 3.3248425 -4.8671128
external PRESSURE = 11.2316451 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
-----------------------------------------------------------------------------------------------
0.885E+02 0.115E+03 -.281E+02 -.856E+02 -.117E+03 0.238E+02 -.351E+01 -.470E+00 0.316E+01 -.157E-03 -.206E-03 -.237E-03
-.155E+02 -.686E+02 0.143E+03 0.157E+02 0.689E+02 -.144E+03 -.209E+00 -.309E+00 0.490E+00 0.113E-04 -.282E-04 0.426E-04
0.408E+02 -.276E+03 0.490E+02 -.409E+02 0.276E+03 -.483E+02 0.257E+00 -.546E+00 -.333E+00 0.946E-04 -.206E-03 0.738E-06
-.117E+03 -.228E+03 -.113E+03 0.117E+03 0.228E+03 0.113E+03 -.291E+00 -.195E+00 -.230E+00 0.303E-04 -.201E-03 -.647E-04
-.270E+03 -.504E+02 -.445E+02 0.271E+03 0.506E+02 0.447E+02 -.312E+00 -.272E+00 -.205E+00 -.115E-03 0.102E-04 -.810E-05
-.221E+03 0.335E+02 0.160E+03 0.222E+03 -.337E+02 -.160E+03 -.307E+00 0.195E+00 -.200E+00 -.508E-04 0.859E-04 0.607E-04
0.698E+02 -.570E+02 0.268E+03 -.704E+02 0.566E+02 -.268E+03 0.714E+00 0.346E+00 0.652E+00 0.959E-06 -.184E-05 0.844E-04
0.978E+02 -.349E+02 -.281E+03 -.999E+02 0.352E+02 0.284E+03 0.189E+01 -.496E+00 -.281E+01 -.541E-04 0.301E-04 -.820E-04
-.173E+03 0.172E+03 -.160E+03 0.174E+03 -.175E+03 0.160E+03 -.164E+01 0.287E+01 -.879E+00 0.432E-04 -.413E-05 -.265E-04
-.188E+03 0.135E+03 0.128E+03 0.191E+03 -.134E+03 -.130E+03 -.262E+01 0.113E+01 0.446E+00 0.551E-04 0.772E-04 0.287E-04
0.830E+02 0.228E+03 -.695E+02 -.834E+02 -.228E+03 0.707E+02 0.134E+01 0.172E+01 -.132E+01 0.137E-04 0.131E-03 0.585E-04
-.941E+01 -.860E+02 0.640E+02 0.105E+02 0.896E+02 -.686E+02 -.972E+00 -.329E+01 0.434E+01 0.153E-04 -.365E-04 -.187E-04
0.624E+02 -.784E+02 -.168E+02 -.679E+02 0.804E+02 0.192E+02 0.506E+01 -.183E+01 -.219E+01 -.302E-04 -.407E-04 0.146E-04
-.470E+02 -.901E+02 -.133E+02 0.496E+02 0.953E+02 0.133E+02 -.251E+01 -.502E+01 -.582E-02 0.475E-05 -.518E-04 -.731E-06
-.532E+01 -.403E+02 -.835E+02 0.347E+01 0.395E+02 0.889E+02 0.176E+01 0.783E+00 -.524E+01 0.534E-05 -.285E-04 -.507E-05
-.981E+02 -.311E+02 0.108E+02 0.103E+03 0.330E+02 -.121E+02 -.518E+01 -.185E+01 0.123E+01 -.766E-05 -.130E-04 -.320E-05
-.655E+02 0.270E+02 -.566E+02 0.662E+02 -.306E+02 0.610E+02 -.708E+00 0.355E+01 -.422E+01 -.559E-05 -.326E-05 0.466E-05
-.622E+02 0.638E+02 0.344E+02 0.636E+02 -.700E+02 -.349E+02 -.125E+01 0.560E+01 0.442E+00 0.554E-05 -.162E-04 0.663E-06
-.612E+02 -.272E+02 0.862E+02 0.632E+02 0.296E+02 -.914E+02 -.182E+01 -.224E+01 0.477E+01 0.852E-05 0.865E-05 -.146E-04
-.145E+02 -.473E+02 0.903E+02 0.171E+02 0.509E+02 -.946E+02 -.224E+01 -.324E+01 0.396E+01 0.936E-05 0.676E-05 -.237E-05
0.776E+02 -.373E+02 0.488E+02 -.836E+02 0.389E+02 -.483E+02 0.555E+01 -.147E+01 -.359E+00 -.278E-04 -.253E-05 0.194E-04
0.504E+01 0.462E+02 0.800E+02 -.504E+01 -.521E+02 -.822E+02 -.145E-01 0.540E+01 0.207E+01 -.105E-05 -.952E-05 0.169E-04
0.115E+03 0.917E+01 -.866E+02 -.122E+03 -.131E+02 0.951E+02 0.590E+01 0.304E+01 -.684E+01 0.212E-04 0.394E-04 -.530E-04
0.130E+03 -.852E+02 0.116E+02 -.211E+03 0.195E+03 0.673E+01 0.153E+02 -.210E+02 -.361E+01 0.157E-04 -.337E-05 0.175E-04
0.341E+02 0.429E+02 0.509E+02 -.335E+02 -.421E+02 -.508E+02 0.102E+01 -.408E-01 0.690E+00 -.402E-04 0.575E-04 0.161E-04
0.533E+02 -.612E+02 -.495E+02 -.569E+02 0.662E+02 0.485E+02 0.338E+01 -.460E+01 0.899E+00 -.644E-04 0.534E-04 -.147E-04
0.560E+02 0.481E+02 -.635E+02 -.593E+02 -.524E+02 0.650E+02 0.325E+01 0.410E+01 -.141E+01 -.513E-04 -.262E-04 -.893E-05
-.250E+02 -.211E+02 -.928E+02 0.283E+02 0.224E+02 0.976E+02 -.314E+01 -.121E+01 -.447E+01 0.217E-04 0.226E-04 0.243E-04
-.674E+02 0.117E+02 -.757E+02 0.711E+02 -.106E+02 0.804E+02 -.351E+01 -.970E+00 -.427E+01 0.496E-04 -.118E-04 0.218E-04
-.763E+02 0.418E+02 0.128E+02 0.798E+02 -.429E+02 -.176E+02 -.339E+01 0.103E+01 0.444E+01 0.285E-04 -.626E-05 -.127E-04
0.687E+01 0.829E+02 -.477E+02 -.969E+01 -.879E+02 0.489E+02 0.273E+01 0.470E+01 -.113E+01 0.286E-05 -.244E-04 0.583E-05
-.501E+02 -.107E+02 0.638E+02 0.523E+02 0.152E+02 -.669E+02 -.178E+01 -.431E+01 0.304E+01 0.188E-04 0.203E-04 -.891E-05
-.743E+02 0.456E+02 -.286E+02 0.792E+02 -.471E+02 0.340E+02 -.382E+01 0.139E+01 -.435E+01 0.150E-04 0.239E-04 0.123E-04
-.245E+02 0.752E+02 0.627E+02 0.247E+02 -.824E+02 -.682E+02 0.125E+00 0.509E+01 0.378E+01 0.193E-04 0.198E-04 -.129E-04
0.196E+02 0.883E+02 0.302E+02 -.203E+02 -.952E+02 -.348E+02 0.527E+00 0.514E+01 0.338E+01 -.245E-05 0.240E-04 -.276E-05
0.786E+02 0.330E+02 -.324E+02 -.864E+02 -.311E+02 0.352E+02 0.597E+01 -.138E+01 -.211E+01 -.442E-04 0.445E-04 0.316E-04
-.227E+02 0.587E+02 -.621E+02 0.266E+02 -.603E+02 0.677E+02 -.309E+01 0.157E+01 -.469E+01 0.117E-04 0.316E-04 0.331E-04
0.436E+03 -.260E+03 -.718E+02 -.432E+03 0.286E+03 0.424E+02 -.241E+01 -.245E+02 0.281E+02 -.121E-03 -.356E-04 0.110E-03
0.288E+03 0.166E+03 0.188E+03 -.204E+03 -.286E+03 -.209E+03 -.170E+02 0.308E+02 0.637E+01 0.319E-04 0.204E-04 0.825E-04
-.969E+02 -.188E+02 -.235E+03 0.104E+03 0.339E+02 0.227E+03 -.742E+01 -.148E+02 0.827E+01 0.239E-04 -.405E-04 -.111E-03
0.493E+02 0.117E+03 0.973E+02 -.617E+02 -.997E+02 -.980E+02 0.793E+01 -.160E+02 0.257E+01 0.575E-04 0.820E-04 0.310E-04
-----------------------------------------------------------------------------------------------
0.645E+01 0.317E+02 -.322E+02 0.554E-12 -.185E-12 0.114E-12 -.645E+01 -.317E+02 0.322E+02 -.156E-03 -.209E-03 0.295E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.74203 7.84723 8.26909 -0.628416 -1.993938 -1.234589
8.73767 9.08728 6.77108 0.017643 -0.030383 -0.470378
8.76997 10.51449 7.29597 0.119166 0.051589 0.389030
9.93590 10.57378 8.29892 -0.096733 0.057030 -0.005364
10.89301 9.43464 7.88692 -0.039586 -0.059720 -0.018957
10.22317 8.76268 6.67936 0.089998 -0.027254 0.167541
7.96686 8.92509 5.46457 0.143010 -0.024098 0.334229
7.65280 7.83112 11.27270 -0.174482 -0.154431 0.091901
9.37982 6.44666 10.35235 0.220630 -0.232621 0.013256
9.07839 4.68566 6.56460 0.988455 1.499090 -1.116878
7.29830 3.83210 7.81893 0.937895 1.216040 -0.198069
8.97462 11.15493 6.43239 0.107809 0.257109 -0.310436
7.82545 10.84960 7.71050 -0.453428 0.211248 0.199510
10.42411 11.55115 8.29080 0.074791 0.201841 -0.012821
9.57985 10.41247 9.32287 -0.096700 -0.006980 0.136874
11.89240 9.79715 7.64003 0.223513 0.085441 -0.082733
11.02058 8.72647 8.71378 -0.009718 -0.125819 0.100168
10.44833 7.70566 6.60487 0.104012 -0.554338 -0.070796
10.57481 9.21540 5.74935 0.211532 0.216367 -0.371641
8.41743 9.56415 4.70710 0.291033 0.363704 -0.325564
6.92262 9.21407 5.54848 -0.397864 0.082052 0.129522
7.99007 7.90972 5.08506 -0.013325 -0.490797 -0.097542
5.48786 8.45373 9.23760 -1.397305 -0.876929 1.692340
5.46169 6.97034 6.81319 -65.120259 88.307962 14.695999
6.68866 5.53239 6.57988 1.621044 0.778333 0.752409
7.01750 8.69395 11.08784 -0.206803 0.361539 -0.083619
6.99486 6.98856 11.55160 -0.035730 -0.194335 0.052280
8.27343 8.06156 12.14423 0.196293 0.063738 0.327051
10.05370 6.64338 11.19070 0.207394 0.098400 0.399939
10.01693 6.26555 9.48524 0.107749 -0.082702 -0.322135
8.83563 5.52032 10.57810 -0.093536 -0.332963 0.052066
9.43924 5.53557 5.97719 0.372276 0.120913 -0.112307
9.76061 4.44909 7.34967 1.032892 -0.080052 1.054570
9.06774 3.84860 5.94474 0.321661 -2.138255 -1.764340
7.21960 2.95961 7.23772 -0.107754 -1.778797 -1.266520
6.33709 4.05648 8.16088 -1.866785 0.546737 0.650598
7.88557 3.55738 8.67398 0.892677 -0.055714 0.862581
6.04517 8.76603 8.56168 0.735716 1.663574 -1.382435
5.79835 6.51084 6.73569 66.227931 -89.023472 -14.683086
8.50683 7.56691 10.14085 -0.021945 0.320361 -0.059181
7.81358 4.93200 7.02148 -4.484750 1.760532 1.887528
-----------------------------------------------------------------------------------
total drift: -0.001682 -0.017716 -0.014281
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -203.6820719403 eV
energy without entropy= -203.6936677510 energy(sigma->0) = -203.68593721
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.120E+04 g(Stress)= 0.000E+00
Reset! Starting new Quasi-Newton update for ions
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 1) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.2376574E+02 (-0.3292838E+03)
number of electron 102.0000043 magnetization
augmentation part 10.2415593 magnetization
free energy = -0.179916321694E+03 energy without entropy= -0.179938636808E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.4053955E+02 (-0.4611825E+02)
number of electron 102.0000046 magnetization
augmentation part 10.8601772 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5814
0.5814
free energy = -0.220455875244E+03 energy without entropy= -0.220473583514E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.8988083E+01 (-0.4181294E+01)
number of electron 102.0000027 magnetization
augmentation part 10.6559622 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5484
0.5484 0.5484
free energy = -0.211467792289E+03 energy without entropy= -0.211480080106E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2233594E+01 (-0.6618333E+00)
number of electron 102.0000038 magnetization
augmentation part 10.6821533 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6485
0.7568 0.7568 0.4319
free energy = -0.209234198620E+03 energy without entropy= -0.209122102489E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.2773765E+00 (-0.1922080E+01)
number of electron 102.0000032 magnetization
augmentation part 10.3666275 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5980
0.8329 0.8329 0.4993 0.2267
free energy = -0.209511575133E+03 energy without entropy= -0.209463057180E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.8568400E+00 (-0.1598093E+00)
number of electron 102.0000027 magnetization
augmentation part 10.4261972 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6886
1.1073 1.1073 0.4286 0.4000 0.4000
free energy = -0.208654735144E+03 energy without entropy= -0.208667766527E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.6048007E+00 (-0.3941404E+00)
number of electron 102.0000054 magnetization
augmentation part 10.3220877 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6554
1.1738 1.1738 0.5129 0.5129 0.3677 0.1912
free energy = -0.208049934464E+03 energy without entropy= -0.207970252404E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1572306E+00 (-0.6766178E+00)
number of electron 102.0000045 magnetization
augmentation part 10.6774291 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7294
1.4229 1.4229 0.6962 0.6962 0.3469 0.3469 0.1734
free energy = -0.208207165081E+03 energy without entropy= -0.208284059051E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.1046884E+01 (-0.2799939E+01)
number of electron 102.0000062 magnetization
augmentation part 9.9872411 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6594
1.4351 1.4351 0.7076 0.7076 0.3519 0.3519 0.1984 0.0872
free energy = -0.209254048646E+03 energy without entropy= -0.209166174058E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1031140E+01 (-0.1379588E+00)
number of electron 102.0000052 magnetization
augmentation part 10.1380158 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6641
1.4799 1.4799 0.8010 0.5505 0.5505 0.3467 0.3467 0.2800 0.1418
free energy = -0.208222908522E+03 energy without entropy= -0.208109220015E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.1943435E+00 (-0.1834401E+00)
number of electron 102.0000044 magnetization
augmentation part 10.3461721 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7047
2.3134 0.9217 0.9217 0.8368 0.4894 0.4894 0.3249 0.3249 0.2863 0.1379
free energy = -0.208028565002E+03 energy without entropy= -0.207903125505E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.3612712E-01 (-0.1704923E-01)
number of electron 102.0000043 magnetization
augmentation part 10.3100201 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7305
2.4951 1.0644 1.0644 0.8384 0.5503 0.5503 0.3379 0.3379 0.3286 0.3286
0.1392
free energy = -0.208064692122E+03 energy without entropy= -0.207953071654E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 13) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1523783E+00 (-0.1000751E-01)
number of electron 102.0000040 magnetization
augmentation part 10.3160724 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7380
2.4937 1.2000 1.2000 0.9007 0.5649 0.5395 0.5395 0.3315 0.3315 0.3079
0.3079 0.1390
free energy = -0.207912313870E+03 energy without entropy= -0.207816357027E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 14) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.1222433E+00 (-0.8241432E-01)
number of electron 102.0000039 magnetization
augmentation part 10.4747999 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7167
2.5954 1.2499 1.2499 0.8446 0.6334 0.6334 0.3435 0.3435 0.3549 0.3549
0.1389 0.3086 0.2657
free energy = -0.207790070537E+03 energy without entropy= -0.207677366372E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 15) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1670191E-01 (-0.1126806E-02)
number of electron 102.0000040 magnetization
augmentation part 10.4455078 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8041
2.7641 1.7475 1.2142 0.9672 0.9672 0.6566 0.6566 0.4393 0.4393 0.3324
0.3324 0.3011 0.3011 0.1390
free energy = -0.207806772445E+03 energy without entropy= -0.207683718745E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 16) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.5215586E-01 (-0.3043588E-01)
number of electron 102.0000036 magnetization
augmentation part 10.3693578 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7933
2.8531 2.1230 1.0989 1.0164 1.0164 0.6125 0.6125 0.3995 0.3995 0.3320
0.3320 0.1390 0.3525 0.3061 0.3061
free energy = -0.207858928309E+03 energy without entropy= -0.207741347375E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 17) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.3407763E-01 (-0.1778255E-01)
number of electron 102.0000036 magnetization
augmentation part 10.4540037 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8549
3.2095 2.4828 1.1154 1.1154 0.9930 0.7263 0.7263 0.6368 0.4461 0.4461
0.3316 0.3316 0.1390 0.3691 0.3046 0.3046
free energy = -0.207824850675E+03 energy without entropy= -0.207707313130E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 18) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.3488901E-01 (-0.1217354E-01)
number of electron 102.0000038 magnetization
augmentation part 10.5439585 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8449
3.3235 2.4232 1.1603 1.1603 0.9272 0.7886 0.7886 0.4774 0.4774 0.5535
0.3309 0.3309 0.4389 0.4389 0.1390 0.3022 0.3022
free energy = -0.207859739688E+03 energy without entropy= -0.207793948987E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 19) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1733191E-01 (-0.4308877E-01)
number of electron 102.0000037 magnetization
augmentation part 10.4027432 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8718
3.5013 2.4301 1.3153 1.3153 0.9489 0.9489 0.8536 0.6276 0.6276 0.4459
0.4459 0.3305 0.3305 0.4132 0.4132 0.1390 0.3031 0.3031
free energy = -0.207842407778E+03 energy without entropy= -0.207715901059E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 20) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.3743353E-03 (-0.1837047E-01)
number of electron 102.0000039 magnetization
augmentation part 10.4792087 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9002
3.6222 2.4946 1.4328 1.4328 1.0204 1.0204 0.8407 0.8407 0.6796 0.6796
0.4412 0.4412 0.3307 0.3307 0.1390 0.3763 0.3763 0.3024 0.3024
free energy = -0.207842782113E+03 energy without entropy= -0.207737972532E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 21) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1359511E-02 (-0.2224843E-03)
number of electron 102.0000039 magnetization
augmentation part 10.4693911 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9704
3.8720 2.6174 1.7466 1.7466 1.1166 1.1166 0.9993 0.9993 0.7526 0.6909
0.6909 0.4377 0.4377 0.3306 0.3306 0.1390 0.3897 0.3897 0.3026 0.3026
free energy = -0.207844141624E+03 energy without entropy= -0.207734169677E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 22) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.3787799E-02 (-0.3898910E-03)
number of electron 102.0000039 magnetization
augmentation part 10.4666041 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0415
5.0326 2.8102 1.7470 1.7470 1.1865 1.1865 1.0001 1.0001 0.8735 0.8735
0.6771 0.6771 0.4383 0.4383 0.3306 0.3306 0.1390 0.3893 0.3893 0.3026
0.3026
free energy = -0.207847929423E+03 energy without entropy= -0.207734626218E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 23) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.3507831E-03 (-0.1618650E-03)
number of electron 102.0000039 magnetization
augmentation part 10.4535544 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0982
5.6807 2.8533 2.0425 2.0425 1.3310 1.3310 1.0044 1.0044 0.9286 0.7621
0.7621 0.6791 0.6791 0.4382 0.4382 0.3306 0.3306 0.1390 0.3894 0.3894
0.3026 0.3026
free energy = -0.207848280206E+03 energy without entropy= -0.207729886387E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 24) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1307367E-02 (-0.4950451E-04)
number of electron 102.0000038 magnetization
augmentation part 10.4546876 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1315
6.3673 2.9721 1.7428 1.7428 1.6296 1.6296 0.9861 0.9861 0.9593 0.9593
0.7930 0.7930 0.7012 0.7012 0.4382 0.4382 0.3306 0.3306 0.1390 0.3894
0.3894 0.3026 0.3026
free energy = -0.207849587573E+03 energy without entropy= -0.207732338930E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 25) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.5757402E-03 (-0.7327358E-04)
number of electron 102.0000039 magnetization
augmentation part 10.4463537 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1792
7.0598 3.0801 2.3037 1.6755 1.6755 1.3629 1.3629 0.9861 0.9861 0.9238
0.9238 0.7492 0.7492 0.7011 0.7011 0.4382 0.4382 0.3306 0.3306 0.1390
0.3894 0.3894 0.3026 0.3026
free energy = -0.207850163313E+03 energy without entropy= -0.207730427894E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 26) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.4347548E-03 (-0.2006051E-04)
number of electron 102.0000039 magnetization
augmentation part 10.4484139 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2554
7.5327 3.5486 2.5753 1.8424 1.8424 1.6227 1.3158 0.9960 0.9960 1.0942
1.0942 0.9046 0.7869 0.7869 0.6926 0.6926 0.4382 0.4382 0.3306 0.3306
0.1390 0.3893 0.3893 0.3026 0.3026
free energy = -0.207850598068E+03 energy without entropy= -0.207731704850E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 27) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.3259853E-03 (-0.7865514E-05)
number of electron 102.0000039 magnetization
augmentation part 10.4495848 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2738
7.7991 3.9058 2.6538 1.8749 1.8749 1.6221 1.6221 0.9932 0.9932 1.0283
1.0283 0.9575 0.7767 0.7767 0.7765 0.6880 0.6880 0.4382 0.4382 0.3306
0.3306 0.1390 0.3893 0.3893 0.3026 0.3026
free energy = -0.207850924053E+03 energy without entropy= -0.207732306657E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 28) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.1147534E-03 (-0.6561302E-05)
number of electron 102.0000039 magnetization
augmentation part 10.4482119 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3017
8.0232 4.0851 2.7003 2.0198 1.8175 1.6502 1.6502 1.2736 1.1114 1.1114
0.9967 0.9967 0.8532 0.8532 0.7800 0.7800 0.6917 0.6917 0.4382 0.4382
0.3306 0.3306 0.1390 0.3893 0.3893 0.3026 0.3026
free energy = -0.207851038807E+03 energy without entropy= -0.207731805468E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 29) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.6375728E-04 (-0.1171396E-05)
number of electron 102.0000039 magnetization
augmentation part 10.4487135 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3532
8.1170 4.5991 2.8822 2.5344 1.7583 1.7583 1.6646 1.6646 0.9945 0.9945
1.0762 1.0762 0.9367 0.9367 0.9107 0.7705 0.7705 0.6918 0.6918 0.4382
0.4382 0.3306 0.3306 0.1390 0.3893 0.3893 0.3026 0.3026
free energy = -0.207851102564E+03 energy without entropy= -0.207731999673E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 30) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.4203930E-04 (-0.5038365E-06)
number of electron 102.0000039 magnetization
augmentation part 10.4491304 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3724
8.3538 5.0540 2.9840 2.3773 1.8155 1.8155 1.6527 1.6527 0.9946 0.9946
1.1344 1.1344 1.0599 0.9825 0.9825 0.8150 0.7763 0.7763 0.6911 0.6911
0.4382 0.4382 0.3306 0.3306 0.1390 0.3893 0.3893 0.3026 0.3026
free energy = -0.207851144603E+03 energy without entropy= -0.207732167676E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 31) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.1335238E-04 (-0.6963569E-06)
number of electron 102.0000039 magnetization
augmentation part 10.4484028 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3853
8.4440 5.1008 3.1903 2.5390 1.6817 1.6817 1.7859 1.7859 1.3591 1.3591
0.9946 0.9946 1.0170 1.0170 0.8926 0.8926 0.8246 0.7782 0.7782 0.6914
0.6914 0.4382 0.4382 0.3306 0.3306 0.1390 0.3893 0.3893 0.3026 0.3026
free energy = -0.207851157956E+03 energy without entropy= -0.207731978753E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 32) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.8291455E-05 (-0.2004005E-06)
number of electron 102.0000039 magnetization
augmentation part 10.4484028 magnetization
free energy = -0.207851166247E+03 energy without entropy= -0.207732121115E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.6991 0.5201 0.7215 0.7089
(the norm of the test charge is 1.0000)
1-111.4419 2 -59.4775 3 -58.6047 4 -58.3002 5 -58.3876
6 -58.7454 7 -58.7762 8 -59.2853 9 -59.3347 10 -59.3300
11 -59.2871 12 -41.5862 13 -41.5396 14 -41.3812 15 -41.3674
16 -41.4225 17 -41.5007 18 -41.8765 19 -41.6969 20 -41.7933
21 -41.8260 22 -42.0009 23 -43.1626 24 -39.0608 25 -44.0566
26 -41.9832 27 -42.0195 28 -41.9471 29 -41.9610 30 -42.2463
31 -41.9478 32 -43.1861 33 -41.6371 34 -40.6929 35 -40.7479
36 -41.3034 37 -41.7511 38 -80.1472 39 -77.7940 40 -73.5766
41 -74.8428
E-fermi : -4.0549 XC(G=0): -1.4308 alpha+bet : -0.7126
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.2486 2.00000
2 -25.9677 2.00000
3 -25.8868 2.00000
4 -25.8585 2.00000
5 -25.7897 2.00000
6 -23.1323 2.00000
7 -22.9515 2.00000
8 -22.3206 2.00000
9 -21.1944 2.00000
10 -19.2667 2.00000
11 -18.7553 2.00000
12 -17.6637 2.00000
13 -17.6262 2.00000
14 -17.0830 2.00000
15 -16.2636 2.00000
16 -15.7025 2.00000
17 -15.1764 2.00000
18 -13.8787 2.00000
19 -13.5893 2.00000
20 -12.7322 2.00000
21 -12.5021 2.00000
22 -11.8524 2.00000
23 -11.6072 2.00000
24 -11.2909 2.00000
25 -11.2011 2.00000
26 -11.1020 2.00000
27 -11.0779 2.00000
28 -10.7052 2.00000
29 -10.4925 2.00000
30 -10.2813 2.00000
31 -10.1362 2.00000
32 -9.8919 2.00000
33 -9.6476 2.00000
34 -9.3963 2.00000
35 -9.0759 2.00000
36 -8.9675 2.00000
37 -8.8231 2.00000
38 -8.6343 2.00000
39 -8.3024 2.00000
40 -8.1304 2.00000
41 -8.0719 2.00000
42 -7.9275 2.00000
43 -7.7933 2.00000
44 -7.3681 2.00000
45 -7.1280 2.00000
46 -6.7595 2.00000
47 -6.2040 2.00000
48 -5.4930 2.00000
49 -4.1597 1.76591
50 -4.1551 1.74093
51 -4.0985 1.35936
52 -4.0792 1.20340
53 -3.7963 -0.06960
54 -1.4788 -0.00000
55 -1.0604 -0.00000
56 -0.5734 -0.00000
57 -0.3833 -0.00000
58 -0.1733 -0.00000
59 0.0354 -0.00000
60 0.0867 -0.00000
61 0.2063 -0.00000
62 0.3565 -0.00000
63 0.4743 -0.00000
64 0.5424 -0.00000
65 0.6931 -0.00000
66 0.7676 -0.00000
67 0.8138 -0.00000
68 0.8893 -0.00000
69 0.9530 -0.00000
70 1.0424 -0.00000
71 1.1245 -0.00000
72 1.1793 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-25.449 -0.026 0.026 -0.034 -0.003 7.790 0.012 -0.013
-0.026 -25.417 -0.026 -0.017 0.035 0.012 7.776 0.012
0.026 -0.026 -25.385 -0.005 -0.016 -0.013 0.012 7.760
-0.034 -0.017 -0.005 -25.386 -0.019 0.016 0.009 0.002
-0.003 0.035 -0.016 -0.019 -25.450 0.001 -0.016 0.008
7.790 0.012 -0.013 0.016 0.001 2.317 -0.005 0.004
0.012 7.776 0.012 0.009 -0.016 -0.005 2.323 -0.005
-0.013 0.012 7.760 0.002 0.008 0.004 -0.005 2.330
0.016 0.009 0.002 7.761 0.009 -0.008 -0.003 -0.002
0.001 -0.016 0.008 0.009 7.791 -0.000 0.008 -0.003
0.000 -0.003 0.002 -0.002 0.001 0.006 0.003 -0.004
0.002 0.009 -0.007 0.005 -0.003 -0.010 -0.007 0.007
-0.002 0.002 0.001 -0.000 0.002 -0.000 0.003 -0.003
-0.000 -0.002 0.003 -0.002 0.000 0.001 0.005 0.001
-0.002 -0.000 0.001 0.002 -0.002 0.004 0.001 -0.001
-0.003 0.003 0.001 -0.001 0.004 -0.001 0.005 -0.005
-0.001 -0.003 0.005 -0.002 0.000 0.001 0.009 0.001
-0.002 -0.001 0.003 0.004 -0.004 0.006 0.001 -0.002
total augmentation occupancy for first ion, spin component: 1
2.003 -0.000 0.000 -0.000 -0.000 0.015 -0.004 0.004 -0.001 -0.004 0.001 -0.005 -0.004 -0.056 0.092 0.004
-0.000 2.002 -0.000 0.000 0.001 -0.004 0.011 -0.003 0.002 0.002 -0.004 -0.006 -0.063 0.007 -0.054 0.037
0.000 -0.000 2.003 0.000 -0.000 0.004 -0.003 0.015 0.005 -0.002 0.003 0.005 -0.024 0.025 0.078 0.014
-0.000 0.000 0.000 2.003 -0.000 -0.001 0.002 0.005 0.013 -0.000 -0.004 -0.003 -0.055 0.113 -0.013 0.032
-0.000 0.001 -0.000 -0.000 2.002 -0.004 0.002 -0.002 -0.000 0.007 0.002 0.004 0.042 0.024 -0.019 -0.026
0.015 -0.004 0.004 -0.001 -0.004 0.074 -0.022 0.031 -0.002 -0.016 -0.000 -0.012 -0.122 -0.176 0.381 0.045
-0.004 0.011 -0.003 0.002 0.002 -0.022 0.044 -0.020 -0.001 0.003 -0.055 -0.001 -0.007 0.113 -0.147 0.003
0.004 -0.003 0.015 0.005 -0.002 0.031 -0.020 0.073 0.033 -0.009 0.032 0.002 -0.140 0.232 0.311 0.047
-0.001 0.002 0.005 0.013 -0.000 -0.002 -0.001 0.033 0.072 0.007 -0.027 0.003 -0.144 0.268 0.112 0.041
-0.004 0.002 -0.002 -0.000 0.007 -0.016 0.003 -0.009 0.007 0.042 0.014 0.007 0.048 0.080 -0.152 -0.010
0.001 -0.004 0.003 -0.004 0.002 -0.000 -0.055 0.032 -0.027 0.014 1.825 0.053 0.194 0.003 0.041 -0.134
-0.005 -0.006 0.005 -0.003 0.004 -0.012 -0.001 0.002 0.003 0.007 0.053 0.011 0.079 0.062 -0.033 -0.025
-0.004 -0.063 -0.024 -0.055 0.042 -0.122 -0.007 -0.140 -0.144 0.048 0.194 0.079 2.301 -0.496 -0.580 -0.632
-0.056 0.007 0.025 0.113 0.024 -0.176 0.113 0.232 0.268 0.080 0.003 0.062 -0.496 3.434 -0.148 0.157
0.092 -0.054 0.078 -0.013 -0.019 0.381 -0.147 0.311 0.112 -0.152 0.041 -0.033 -0.580 -0.148 3.223 0.264
0.004 0.037 0.014 0.032 -0.026 0.045 0.003 0.047 0.041 -0.010 -0.134 -0.025 -0.632 0.157 0.264 0.203
0.033 -0.004 -0.016 -0.068 -0.014 0.046 -0.033 -0.068 -0.080 -0.024 -0.057 -0.019 0.158 -1.013 0.014 -0.052
-0.056 0.032 -0.049 0.008 0.012 -0.120 0.043 -0.098 -0.038 0.045 0.010 0.013 0.265 0.013 -0.999 -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 13.24078 13.24078 13.24078
Ewald 1005.81452 4035.08480 1956.24229 53.18009 -68.57015 -341.38549
Hartree 2481.40229 5427.07840 3361.82036 125.08590 4.59121 -279.24057
E(xc) -399.83802 -399.79880 -399.94655 -0.50979 -0.41865 -0.28614
Local -4612.08788-10577.96366 -6447.10726 -186.24549 43.47422 605.46832
n-local -109.57030 -113.08386 -110.02237 -4.59715 -1.87513 -2.66992
augment 194.64221 193.94047 194.38729 0.08298 0.95877 1.48907
Kinetic 1412.19299 1413.76288 1424.11837 17.32076 20.77555 16.05884
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -14.2034036 -7.7389922 -7.2670948 4.3172984 -1.0641729 -0.5658838
in kB -6.7426285 -3.6738483 -3.4498295 2.0495045 -0.5051833 -0.2686359
external PRESSURE = -4.6221021 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
-----------------------------------------------------------------------------------------------
0.226E+03 0.193E+03 0.492E+02 -.223E+03 -.195E+03 -.534E+02 -.207E+01 0.212E+01 0.464E+01 -.350E-02 0.670E-02 0.558E-03
-.475E-01 -.592E+02 0.135E+03 0.960E+00 0.602E+02 -.134E+03 -.342E+00 -.701E+00 0.345E+00 -.439E-03 0.103E-02 0.352E-04
0.507E+02 -.258E+03 0.455E+02 -.514E+02 0.260E+03 -.449E+02 -.914E-01 -.933E+00 -.119E+01 -.626E-03 0.187E-03 0.320E-03
-.111E+03 -.217E+03 -.115E+03 0.112E+03 0.218E+03 0.115E+03 -.381E+00 -.479E+00 -.345E+00 0.446E-03 0.130E-03 0.339E-03
-.263E+03 -.467E+02 -.464E+02 0.264E+03 0.473E+02 0.470E+02 -.409E+00 -.520E+00 -.382E+00 0.126E-02 0.666E-03 0.215E-03
-.211E+03 0.371E+02 0.157E+03 0.212E+03 -.374E+02 -.157E+03 -.623E+00 -.205E+00 -.853E+00 0.829E-03 0.997E-03 0.174E-03
0.915E+02 -.402E+02 0.264E+03 -.921E+02 0.407E+02 -.265E+03 0.741E-01 -.506E+00 -.168E+00 -.112E-02 0.100E-02 0.201E-04
0.104E+03 -.337E+02 -.268E+03 -.106E+03 0.346E+02 0.271E+03 0.212E+01 -.179E+00 -.292E+01 -.944E-03 0.994E-03 0.647E-03
-.162E+03 0.161E+03 -.156E+03 0.164E+03 -.164E+03 0.157E+03 -.186E+01 0.288E+01 -.898E+00 0.535E-03 0.771E-03 0.818E-03
-.130E+03 0.763E+02 0.107E+03 0.132E+03 -.815E+02 -.108E+03 -.482E+01 0.238E+01 0.414E+01 0.320E-03 0.809E-02 0.179E-02
0.104E+03 0.208E+03 -.851E+02 -.107E+03 -.217E+03 0.883E+02 -.268E+01 0.479E+01 -.755E+00 -.400E-02 0.358E-02 0.366E-02
-.771E+01 -.809E+02 0.624E+02 0.849E+01 0.837E+02 -.659E+02 -.865E+00 -.302E+01 0.402E+01 -.122E-03 -.127E-03 0.807E-04
0.625E+02 -.731E+02 -.160E+02 -.671E+02 0.749E+02 0.180E+02 0.483E+01 -.174E+01 -.198E+01 -.418E-03 0.160E-04 0.740E-04
-.462E+02 -.870E+02 -.137E+02 0.486E+02 0.918E+02 0.137E+02 -.248E+01 -.492E+01 -.851E-02 0.207E-03 -.137E-03 0.118E-03
-.368E+01 -.376E+02 -.828E+02 0.196E+01 0.369E+02 0.879E+02 0.172E+01 0.774E+00 -.515E+01 0.365E-04 0.876E-04 0.686E-04
-.963E+02 -.300E+02 0.105E+02 0.101E+03 0.317E+02 -.116E+02 -.501E+01 -.182E+01 0.118E+01 0.518E-03 0.126E-03 0.462E-04
-.634E+02 0.270E+02 -.564E+02 0.641E+02 -.304E+02 0.605E+02 -.710E+00 0.347E+01 -.416E+01 0.328E-03 0.234E-03 0.489E-04
-.592E+02 0.613E+02 0.337E+02 0.603E+02 -.662E+02 -.342E+02 -.117E+01 0.521E+01 0.457E+00 0.280E-03 0.423E-03 0.449E-04
-.587E+02 -.260E+02 0.842E+02 0.604E+02 0.279E+02 -.883E+02 -.169E+01 -.210E+01 0.442E+01 0.247E-03 0.159E-03 0.369E-04
-.113E+02 -.437E+02 0.874E+02 0.131E+02 0.463E+02 -.906E+02 -.203E+01 -.299E+01 0.363E+01 -.178E-03 0.115E-03 0.151E-04
0.802E+02 -.295E+02 0.460E+02 -.850E+02 0.309E+02 -.457E+02 0.519E+01 -.145E+01 -.260E+00 -.487E-03 0.256E-03 0.887E-04
0.126E+02 0.472E+02 0.756E+02 -.125E+02 -.518E+02 -.775E+02 -.366E-01 0.488E+01 0.202E+01 -.245E-03 0.409E-03 -.425E-04
0.967E+02 0.112E+02 -.637E+02 -.968E+02 -.110E+02 0.636E+02 0.275E+01 0.156E+01 -.321E+01 -.608E-03 0.489E-03 -.161E-03
0.102E+02 -.904E+01 0.186E+01 -.102E+02 0.903E+01 -.185E+01 -.768E-02 -.107E-01 0.386E-02 -.867E-04 -.917E-04 0.163E-04
0.805E+02 -.818E+01 0.565E+02 -.821E+02 0.893E+01 -.582E+02 0.408E+01 -.285E+01 0.229E+01 -.621E-03 0.737E-03 0.131E-03
0.529E+02 -.593E+02 -.458E+02 -.559E+02 0.635E+02 0.450E+02 0.311E+01 -.441E+01 0.889E+00 -.279E-03 0.244E-03 -.684E-06
0.566E+02 0.475E+02 -.606E+02 -.599E+02 -.519E+02 0.621E+02 0.327E+01 0.416E+01 -.144E+01 -.231E-03 0.208E-03 0.111E-03
-.237E+02 -.209E+02 -.896E+02 0.265E+02 0.220E+02 0.936E+02 -.300E+01 -.120E+01 -.421E+01 -.933E-04 0.186E-03 0.896E-04
-.647E+02 0.995E+01 -.744E+02 0.680E+02 -.901E+01 0.784E+02 -.332E+01 -.101E+01 -.415E+01 0.138E-03 0.197E-03 0.132E-03
-.734E+02 0.389E+02 0.126E+02 0.767E+02 -.399E+02 -.170E+02 -.329E+01 0.946E+00 0.439E+01 0.214E-03 0.348E-03 0.227E-03
0.887E+01 0.793E+02 -.470E+02 -.114E+02 -.838E+02 0.481E+02 0.268E+01 0.454E+01 -.112E+01 -.804E-05 0.214E-03 0.287E-03
-.451E+02 -.194E+02 0.629E+02 0.487E+02 0.278E+02 -.688E+02 -.243E+01 -.552E+01 0.398E+01 0.254E-03 0.142E-02 -.112E-03
-.665E+02 0.352E+02 -.304E+02 0.680E+02 -.359E+02 0.326E+02 -.289E+01 0.150E+01 -.352E+01 0.688E-03 0.140E-02 0.105E-02
-.195E+02 0.271E+02 0.557E+02 0.192E+02 -.302E+02 -.572E+02 0.114E-01 0.304E+01 0.221E+01 0.232E-03 0.397E-02 -.541E-03
0.342E+02 0.698E+02 0.176E+02 -.338E+02 -.717E+02 -.193E+02 0.420E+00 0.370E+01 0.215E+01 -.223E-02 0.603E-03 0.136E-02
0.793E+02 0.259E+02 -.280E+02 -.821E+02 -.261E+02 0.294E+02 0.417E+01 -.681E+00 -.141E+01 -.750E-03 0.410E-03 0.417E-03
-.161E+02 0.529E+02 -.630E+02 0.187E+02 -.538E+02 0.663E+02 -.249E+01 0.183E+01 -.415E+01 -.497E-03 0.464E-03 0.114E-02
0.437E+03 -.221E+03 -.423E+02 -.440E+03 0.246E+03 0.243E+02 0.250E+00 -.261E+02 0.214E+02 -.403E-02 0.270E-02 -.452E-03
-.579E+02 0.206E+03 0.106E+03 0.589E+02 -.214E+03 -.106E+03 -.991E+00 0.760E+01 -.245E+00 -.339E-03 -.204E-02 0.217E-03
-.825E+02 -.300E+02 -.218E+03 0.901E+02 0.458E+02 0.208E+03 -.753E+01 -.162E+02 0.947E+01 -.429E-03 0.136E-02 0.637E-03
0.109E+03 0.474E+02 0.107E+03 -.102E+03 -.363E+02 -.106E+03 -.351E+01 -.772E+01 -.343E+01 -.370E-02 0.597E-02 0.254E-02
-----------------------------------------------------------------------------------------------
0.221E+02 0.319E+02 -.257E+02 -.455E-12 -.135E-12 0.853E-13 -.220E+02 -.320E+02 0.256E+02 -.194E-01 0.445E-01 0.162E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.71172 7.75104 8.20953 0.335773 -0.371120 0.514035
8.73852 9.08581 6.74838 0.569915 0.306025 0.589855
8.77572 10.51698 7.31474 -0.772314 0.312218 -0.544369
9.93124 10.57653 8.29866 0.260876 0.145686 0.405636
10.89110 9.43176 7.88601 0.393506 0.098771 0.203014
10.22751 8.76137 6.68744 0.293523 -0.520581 -0.855526
7.97376 8.92393 5.48069 -0.548662 0.011343 -1.328252
7.64438 7.82367 11.27713 0.026114 0.716055 0.168480
9.39046 6.43544 10.35299 0.017808 0.166568 0.184110
9.12608 4.75798 6.51071 -2.978456 -2.827602 2.936419
7.34354 3.89077 7.80937 -5.301434 -3.953957 2.440963
8.97982 11.16733 6.41741 -0.082195 -0.253691 0.422021
7.80358 10.85979 7.72012 0.225816 -0.030068 -0.065602
10.42772 11.56089 8.29018 -0.089209 -0.102394 -0.010666
9.57519 10.41213 9.32947 0.003336 0.040764 -0.058859
11.90318 9.80127 7.63604 -0.210531 -0.093756 0.031280
11.02011 8.72040 8.71861 -0.017993 0.029031 -0.045339
10.45335 7.67891 6.60146 0.004622 0.262729 -0.019155
10.58501 9.22584 5.73142 -0.013948 -0.162183 0.326369
8.43147 9.58170 4.69139 -0.220050 -0.313796 0.335929
6.90343 9.21803 5.55473 0.362934 -0.021925 0.099397
7.98943 7.88604 5.08035 0.099551 0.286966 0.105916
5.42045 8.41143 9.31924 2.622489 1.803841 -3.359399
2.32012 11.23055 7.52216 -0.002329 -0.016739 0.007038
6.76686 5.56994 6.61618 2.514210 -2.097769 0.631601
7.00752 8.71140 11.08381 0.132200 -0.221611 0.094496
6.99314 6.97918 11.55413 -0.042151 -0.205301 0.053974
8.28289 8.06464 12.16000 -0.201002 -0.106003 -0.177289
10.06370 6.64813 11.21000 -0.101898 -0.074018 -0.086908
10.02213 6.26156 9.46970 0.004565 -0.040181 -0.021220
8.83112 5.50426 10.58061 0.136795 0.048716 0.004446
9.45720 5.54141 5.97177 1.216690 2.961543 -1.896831
9.81043 4.44523 7.40055 -1.319378 0.811428 -1.234371
9.08326 3.74544 5.85962 -0.327864 -0.104073 0.639031
7.21440 2.87379 7.17662 0.828113 1.758869 0.461633
6.24703 4.08286 8.19226 1.425760 -0.827125 -0.033026
7.92863 3.55470 8.71559 0.102659 0.898572 -0.914983
6.08067 8.84629 8.49498 -3.202426 -1.597549 3.378929
8.99336 2.21611 6.02733 -0.020294 0.332479 -0.233570
8.50578 7.58236 10.13800 0.083356 -0.452435 -0.280662
7.59723 5.01694 7.11254 3.791524 3.402275 -2.868544
-----------------------------------------------------------------------------------
total drift: 0.010817 0.000223 -0.024273
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -207.8511662471 eV
energy without entropy= -207.7321211147 energy(sigma->0) = -207.81148454
d Force = 0.5973189E+03[-0.469E+01, 0.120E+04] d Energy = 0.4169094E+01 0.593E+03
d Force = 0.1824150E+04[ 0.134E+04, 0.230E+04] d Ewald = 0.8492644E+03 0.975E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.970E+01 g(Stress)= 0.000E+00
retain information from N= 1 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 0.9882
eigenvalue spectrum of G is 0.9882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 1) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1157784E+02 (-0.1073554E+03)
number of electron 102.0000037 magnetization
augmentation part 10.6123379 magnetization
free energy = -0.196273320030E+03 energy without entropy= -0.196173086857E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.6308077E+01 (-0.7500627E+01)
number of electron 102.0000034 magnetization
augmentation part 10.7471174 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7166
0.7166
free energy = -0.202581397036E+03 energy without entropy= -0.202516324698E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.6191223E+00 (-0.8503175E+00)
number of electron 102.0000025 magnetization
augmentation part 10.8434317 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4881
0.5247 0.4514
free energy = -0.201962274766E+03 energy without entropy= -0.202041285241E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1222957E+01 (-0.3064340E+01)
number of electron 102.0000058 magnetization
augmentation part 10.2422275 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4651
0.6496 0.6496 0.0959
free energy = -0.203185232201E+03 energy without entropy= -0.203074989111E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1252272E+01 (-0.1114255E+01)
number of electron 102.0000032 magnetization
augmentation part 10.5833402 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5949
1.0236 1.0236 0.2086 0.1238
free energy = -0.201932959798E+03 energy without entropy= -0.201943729015E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.3113138E+00 (-0.7046446E-01)
number of electron 102.0000043 magnetization
augmentation part 10.4999513 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6157
1.1617 1.1617 0.3406 0.2998 0.1147
free energy = -0.201621645959E+03 energy without entropy= -0.201525172212E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1144227E+00 (-0.1853399E+00)
number of electron 102.0000032 magnetization
augmentation part 10.6485110 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7310
1.6138 1.3801 0.7249 0.2768 0.2768 0.1138
free energy = -0.201507223261E+03 energy without entropy= -0.201413841181E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1584732E-01 (-0.1553232E-01)
number of electron 102.0000030 magnetization
augmentation part 10.6561357 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7685
2.0832 1.1479 0.7190 0.7190 0.1139 0.2981 0.2981
free energy = -0.201491375937E+03 energy without entropy= -0.201399817641E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2161799E-01 (-0.7571777E-02)
number of electron 102.0000032 magnetization
augmentation part 10.6048213 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7909
2.1348 1.1226 0.8929 0.8929 0.5830 0.2937 0.2937 0.1139
free energy = -0.201469757951E+03 energy without entropy= -0.201350699203E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 10) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.4898128E-02 (-0.7050572E-03)
number of electron 102.0000032 magnetization
augmentation part 10.6029536 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8427
2.1274 1.3968 1.1100 0.9647 0.7272 0.1139 0.2943 0.2943 0.5555
free energy = -0.201474656079E+03 energy without entropy= -0.201352168788E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 11) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.2286680E-02 (-0.1383694E-03)
number of electron 102.0000032 magnetization
augmentation part 10.6034991 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9163
2.2966 1.7799 1.3086 1.0855 0.7471 0.7471 0.1139 0.2943 0.2943 0.4960
free energy = -0.201476942759E+03 energy without entropy= -0.201353481500E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 12) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1480893E-02 (-0.1453844E-03)
number of electron 102.0000033 magnetization
augmentation part 10.5955595 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9172
2.3913 1.6237 1.6237 1.0569 0.7819 0.7819 0.1139 0.2943 0.2943 0.6319
0.4957
free energy = -0.201478423652E+03 energy without entropy= -0.201352320099E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 13) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.4068140E-03 (-0.1099481E-03)
number of electron 102.0000033 magnetization
augmentation part 10.6029932 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9325
2.5617 1.7162 1.7162 1.0116 1.0116 0.7258 0.7258 0.1139 0.2943 0.2943
0.5262 0.4930
free energy = -0.201478830466E+03 energy without entropy= -0.201354984660E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 14) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.7003489E-03 (-0.5656685E-04)
number of electron 102.0000033 magnetization
augmentation part 10.5980251 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9968
2.7119 2.1545 1.6459 1.2094 1.2094 0.1139 0.2943 0.2943 0.8079 0.8079
0.7060 0.5019 0.5019
free energy = -0.201479530815E+03 energy without entropy= -0.201354232274E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 15) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.9175372E-03 (-0.7009764E-04)
number of electron 102.0000033 magnetization
augmentation part 10.6033336 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0369
2.8004 2.5122 1.5567 1.5567 1.0547 1.0547 0.8019 0.8019 0.1139 0.2943
0.2943 0.6805 0.4972 0.4972
free energy = -0.201480448352E+03 energy without entropy= -0.201356872412E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 16) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.5515388E-03 (-0.7849327E-04)
number of electron 102.0000033 magnetization
augmentation part 10.5972878 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0788
3.6559 2.5636 1.6757 1.6757 1.1079 1.1079 0.7740 0.7740 0.7365 0.1139
0.2943 0.2943 0.4974 0.4974 0.4139
free energy = -0.201480999891E+03 energy without entropy= -0.201355715613E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 17) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.2082966E-03 (-0.3095540E-04)
number of electron 102.0000033 magnetization
augmentation part 10.6011773 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1763
4.9572 2.5930 1.8782 1.7084 1.1927 1.1927 0.8457 0.8457 0.7446 0.7446
0.1139 0.2943 0.2943 0.4975 0.4855 0.4322
free energy = -0.201481208187E+03 energy without entropy= -0.201357021514E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 18) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.2449922E-03 (-0.2436115E-05)
number of electron 102.0000033 magnetization
augmentation part 10.6015645 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2056
5.6064 2.5781 1.9734 1.8357 1.2118 1.2118 0.1139 0.9232 0.9232 0.2943
0.2943 0.7336 0.7336 0.6378 0.4990 0.4622 0.4622
free energy = -0.201481453179E+03 energy without entropy= -0.201357377715E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 19) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1089703E-03 (-0.1405768E-05)
number of electron 102.0000033 magnetization
augmentation part 10.6010218 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2910
6.4067 2.6829 2.1698 2.1698 1.3476 1.3476 0.1139 0.2943 0.2943 0.9831
0.9831 0.7681 0.7681 0.8385 0.6537 0.4925 0.4793 0.4452
free energy = -0.201481562150E+03 energy without entropy= -0.201357291191E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 20) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1087964E-03 (-0.8524824E-06)
number of electron 102.0000033 magnetization
augmentation part 10.6009670 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3170
6.9256 2.7826 2.4953 1.8877 1.6438 1.1699 1.1699 0.9741 0.9741 0.1139
0.2943 0.2943 0.7545 0.7545 0.7194 0.6512 0.4944 0.4764 0.4475
free energy = -0.201481670946E+03 energy without entropy= -0.201357364616E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 21) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.3748971E-04 (-0.4902004E-06)
number of electron 102.0000033 magnetization
augmentation part 10.6005916 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3439
7.2402 2.8905 2.4799 1.8664 1.8664 1.2350 1.2350 1.0912 1.0912 0.1139
0.2943 0.2943 0.8089 0.8089 0.7664 0.7664 0.6104 0.4949 0.4709 0.4522
free energy = -0.201481708436E+03 energy without entropy= -0.201357305105E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 22) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.2400824E-04 (-0.4304974E-06)
number of electron 102.0000033 magnetization
augmentation part 10.6009278 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4556
7.9655 3.9973 2.5207 2.4352 1.8528 1.4650 1.2043 1.2043 0.1139 0.2943
0.2943 1.0260 0.9461 0.9461 0.7667 0.7667 0.7439 0.6062 0.4949 0.4710
0.4522
free energy = -0.201481732444E+03 energy without entropy= -0.201357435401E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 23) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.1669736E-04 (-0.1415413E-06)
number of electron 102.0000033 magnetization
augmentation part 10.6008402 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4707
8.2778 4.3743 2.5262 2.1284 1.9758 1.2828 1.2828 1.3173 1.3173 1.0767
0.1139 0.2943 0.2943 0.9047 0.9047 0.7662 0.7662 0.7286 0.6058 0.4949
0.4708 0.4523
free energy = -0.201481749141E+03 energy without entropy= -0.201357424531E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 24) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.3607774E-05 (-0.1864560E-07)
number of electron 102.0000033 magnetization
augmentation part 10.6008402 magnetization
free energy = -0.201481752749E+03 energy without entropy= -0.201357422813E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.6991 0.5201 0.7215 0.7089
(the norm of the test charge is 1.0000)
1-111.4888 2 -59.4517 3 -58.4963 4 -58.2445 5 -58.3255
6 -58.6381 7 -58.5299 8 -59.2325 9 -59.3909 10 -60.0503
11 -59.4874 12 -41.9388 13 -41.8807 14 -41.4678 15 -41.4711
16 -41.5969 17 -41.5401 18 -42.2332 19 -42.0779 20 -42.1613
21 -41.9744 22 -42.1154 23 -54.6672 24 -39.2702 25 -45.3353
26 -42.2595 27 -41.6832 28 -42.1589 29 -42.1470 30 -42.2448
31 -41.9719 32 -40.7371 33 -42.9980 34 -41.3941 35 -42.2698
36 -45.7382 37 -42.0605 38 -79.9360 39 -77.9476 40 -73.5947
41 -74.8698
E-fermi : -4.1711 XC(G=0): -1.4139 alpha+bet : -0.7126
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.4665 2.00000
2 -26.0150 2.00000
3 -25.9118 2.00000
4 -25.8810 2.00000
5 -25.8262 2.00000
6 -25.3923 2.00000
7 -23.0372 2.00000
8 -22.3799 2.00000
9 -20.9197 2.00000
10 -19.4679 2.00000
11 -18.3977 2.00000
12 -17.8044 2.00000
13 -17.7039 2.00000
14 -17.6127 2.00000
15 -16.7782 2.00000
16 -16.3556 2.00000
17 -15.2899 2.00000
18 -13.9616 2.00000
19 -13.6534 2.00000
20 -13.0067 2.00000
21 -12.7268 2.00000
22 -11.8980 2.00000
23 -11.8037 2.00000
24 -11.5940 2.00000
25 -11.2342 2.00000
26 -11.2036 2.00000
27 -11.1278 2.00000
28 -11.0890 2.00000
29 -10.6177 2.00000
30 -10.4098 2.00000
31 -10.2364 2.00000
32 -10.0571 2.00000
33 -9.6988 2.00000
34 -9.6160 2.00000
35 -9.4323 2.00000
36 -9.2339 2.00000
37 -9.1581 2.00000
38 -8.4779 2.00000
39 -8.1723 2.00000
40 -7.9744 2.00000
41 -7.7803 2.00000
42 -7.6115 2.00000
43 -7.5830 2.00000
44 -7.2451 2.00000
45 -7.0387 2.00000
46 -6.7235 2.00000
47 -6.6271 2.00000
48 -5.5811 2.00000
49 -4.3165 1.93793
50 -4.2793 1.78346
51 -4.1976 1.22223
52 -4.1780 1.05807
53 -3.6576 -0.00170
54 -1.4957 -0.00000
55 -1.1585 -0.00000
56 -0.6830 -0.00000
57 -0.5990 -0.00000
58 -0.2774 -0.00000
59 0.0316 -0.00000
60 0.1770 -0.00000
61 0.2120 -0.00000
62 0.2877 -0.00000
63 0.3952 -0.00000
64 0.4682 -0.00000
65 0.5832 -0.00000
66 0.7258 -0.00000
67 0.7683 -0.00000
68 0.9174 -0.00000
69 1.0258 -0.00000
70 1.0623 -0.00000
71 1.1196 -0.00000
72 1.2122 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-25.503 -0.022 0.003 -0.035 -0.003 7.817 0.010 -0.002
-0.022 -25.447 -0.027 0.004 0.038 0.010 7.791 0.013
0.003 -0.027 -25.412 -0.002 -0.014 -0.002 0.013 7.774
-0.035 0.004 -0.002 -25.423 -0.016 0.017 -0.001 0.001
-0.003 0.038 -0.014 -0.016 -25.506 0.001 -0.018 0.007
7.817 0.010 -0.002 0.017 0.001 2.301 -0.004 -0.002
0.010 7.791 0.013 -0.001 -0.018 -0.004 2.314 -0.005
-0.002 0.013 7.774 0.001 0.007 -0.002 -0.005 2.321
0.017 -0.001 0.001 7.780 0.008 -0.008 0.002 -0.001
0.001 -0.018 0.007 0.008 7.818 -0.000 0.008 -0.002
0.001 -0.003 0.003 -0.001 0.000 0.005 0.003 -0.004
-0.002 0.010 -0.009 0.004 -0.002 -0.007 -0.007 0.009
-0.003 0.003 0.000 -0.000 0.000 0.004 0.004 -0.001
-0.000 -0.000 0.003 -0.002 0.000 0.001 0.002 0.003
-0.000 -0.000 0.002 0.003 -0.003 -0.000 0.001 -0.004
-0.004 0.004 0.000 -0.001 0.001 0.007 0.007 -0.002
-0.001 -0.000 0.006 -0.003 0.000 0.002 0.004 0.005
0.001 -0.001 0.004 0.005 -0.005 -0.001 0.002 -0.007
total augmentation occupancy for first ion, spin component: 1
2.001 -0.000 -0.001 -0.001 -0.000 0.006 -0.002 -0.000 -0.002 -0.002 0.005 -0.000 0.024 -0.051 0.054 -0.011
-0.000 2.001 -0.000 0.001 0.001 -0.002 0.008 -0.003 0.002 0.002 -0.005 -0.006 -0.072 -0.004 -0.050 0.043
-0.001 -0.000 2.002 0.001 0.000 -0.000 -0.003 0.013 0.006 -0.001 0.006 0.008 -0.008 0.034 0.062 0.006
-0.001 0.001 0.001 2.002 0.000 -0.002 0.002 0.006 0.011 0.000 -0.001 -0.001 -0.051 0.119 -0.010 0.030
-0.000 0.001 0.000 0.000 2.000 -0.002 0.002 -0.001 0.000 0.003 0.000 0.003 0.042 0.031 -0.013 -0.027
0.006 -0.002 -0.000 -0.002 -0.002 0.047 -0.017 0.015 -0.002 -0.013 0.022 -0.007 -0.018 -0.160 0.256 0.010
-0.002 0.008 -0.003 0.002 0.002 -0.017 0.045 -0.018 0.003 0.005 -0.059 -0.001 -0.027 0.079 -0.130 0.007
-0.000 -0.003 0.013 0.006 -0.001 0.015 -0.018 0.069 0.037 -0.006 0.049 0.006 -0.092 0.279 0.246 0.029
-0.002 0.002 0.006 0.011 0.000 -0.002 0.003 0.037 0.069 0.006 -0.017 0.005 -0.132 0.307 0.141 0.037
-0.002 0.002 -0.001 0.000 0.003 -0.013 0.005 -0.006 0.006 0.034 0.008 0.006 0.056 0.097 -0.114 -0.011
0.005 -0.005 0.006 -0.001 0.000 0.022 -0.059 0.049 -0.017 0.008 1.814 0.045 0.092 0.041 0.171 -0.083
-0.000 -0.006 0.008 -0.001 0.003 -0.007 -0.001 0.006 0.005 0.006 0.045 0.010 0.052 0.073 -0.002 -0.014
0.024 -0.072 -0.008 -0.051 0.042 -0.018 -0.027 -0.092 -0.132 0.056 0.092 0.052 1.973 -0.539 -0.182 -0.501
-0.051 -0.004 0.034 0.119 0.031 -0.160 0.079 0.279 0.307 0.097 0.041 0.073 -0.539 3.532 0.006 0.168
0.054 -0.050 0.062 -0.010 -0.013 0.256 -0.130 0.246 0.141 -0.114 0.171 -0.002 -0.182 0.006 2.650 0.121
-0.011 0.043 0.006 0.030 -0.027 0.010 0.007 0.029 0.037 -0.011 -0.083 -0.014 -0.501 0.168 0.121 0.150
0.030 0.002 -0.019 -0.070 -0.019 0.042 -0.023 -0.083 -0.093 -0.028 -0.076 -0.022 0.168 -1.048 -0.037 -0.055
-0.037 0.030 -0.041 0.006 0.011 -0.077 0.037 -0.076 -0.044 0.032 -0.051 0.000 0.121 -0.038 -0.787 -0.051
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 13.24078 13.24078 13.24078
Ewald 1081.47271 3929.83909 1956.42767 1.00091 22.01903 -394.02235
Hartree 2490.36001 5362.86259 3369.28275 114.13582 38.64480 -298.44933
E(xc) -402.57774 -403.00817 -403.07170 -0.66118 -0.09036 -0.33474
Local -4667.68606-10409.55212 -6446.28666 -130.36137 -76.53515 659.14178
n-local -121.07775 -119.19879 -118.23401 -2.09231 -1.80144 -0.35047
augment 195.78678 194.57518 194.92727 -0.46937 1.18461 1.70264
Kinetic 1423.45747 1426.45192 1449.33044 21.05397 10.97301 16.60227
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 12.9761913 -4.7895159 15.6165463 2.6064707 -5.6054911 -15.7102120
in kB 6.1600473 -2.2736752 7.4134745 1.2373417 -2.6610343 -7.4579394
external PRESSURE = 3.7666155 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
-----------------------------------------------------------------------------------------------
0.245E+03 0.151E+03 0.657E+02 -.244E+03 -.153E+03 -.705E+02 -.282E+01 0.294E+01 0.493E+01 0.755E-03 -.955E-03 -.432E-03
0.618E+01 -.574E+02 0.133E+03 -.631E+01 0.579E+02 -.134E+03 -.100E+01 -.939E+00 -.354E+00 -.129E-03 -.259E-03 0.841E-04
0.527E+02 -.254E+03 0.441E+02 -.523E+02 0.255E+03 -.427E+02 0.118E+01 -.156E+01 -.307E+00 -.647E-04 -.183E-03 -.388E-04
-.105E+03 -.212E+03 -.110E+03 0.106E+03 0.213E+03 0.109E+03 -.545E+00 -.602E+00 -.805E+00 -.227E-03 -.151E-03 -.410E-04
-.255E+03 -.461E+02 -.425E+02 0.255E+03 0.464E+02 0.425E+02 -.837E+00 -.642E+00 -.510E+00 -.425E-03 -.106E-03 -.624E-04
-.208E+03 0.345E+02 0.156E+03 0.209E+03 -.341E+02 -.154E+03 -.106E+01 0.837E+00 0.578E+00 -.328E-03 -.145E-03 -.225E-04
0.890E+02 -.402E+02 0.248E+03 -.890E+02 0.404E+02 -.248E+03 0.803E+00 -.428E+00 0.153E+01 0.131E-03 -.947E-04 0.127E-03
0.980E+02 -.371E+02 -.265E+03 -.100E+03 0.372E+02 0.268E+03 0.220E+01 -.183E+01 -.311E+01 0.235E-03 -.629E-04 -.296E-03
-.166E+03 0.163E+03 -.158E+03 0.168E+03 -.166E+03 0.159E+03 -.196E+01 0.261E+01 -.149E+01 -.265E-03 0.850E-04 -.312E-03
-.151E+03 0.102E+03 0.105E+03 0.156E+03 -.106E+03 -.110E+03 -.457E+01 0.822E+01 -.101E+01 -.120E-03 -.757E-03 -.165E-03
0.111E+03 0.161E+03 -.613E+02 -.104E+03 -.167E+03 0.597E+02 0.611E+01 0.460E+01 -.133E+01 0.401E-03 -.808E-04 -.352E-03
-.922E+01 -.818E+02 0.632E+02 0.105E+02 0.857E+02 -.683E+02 -.124E+01 -.340E+01 0.449E+01 -.269E-04 -.345E-04 -.377E-05
0.642E+02 -.718E+02 -.180E+02 -.703E+02 0.740E+02 0.208E+02 0.524E+01 -.191E+01 -.244E+01 0.253E-04 -.343E-04 -.124E-04
-.457E+02 -.875E+02 -.126E+02 0.485E+02 0.931E+02 0.126E+02 -.254E+01 -.519E+01 0.125E+00 -.723E-04 -.273E-04 -.196E-05
-.233E+01 -.370E+02 -.823E+02 0.296E+00 0.362E+02 0.880E+02 0.191E+01 0.854E+00 -.534E+01 -.414E-04 -.274E-04 -.296E-04
-.969E+02 -.304E+02 0.114E+02 0.103E+03 0.326E+02 -.129E+02 -.537E+01 -.195E+01 0.138E+01 -.130E-03 -.307E-04 -.192E-04
-.624E+02 0.273E+02 -.560E+02 0.631E+02 -.311E+02 0.604E+02 -.611E+00 0.360E+01 -.423E+01 -.114E-03 -.164E-04 -.357E-04
-.592E+02 0.630E+02 0.324E+02 0.607E+02 -.699E+02 -.329E+02 -.128E+01 0.588E+01 0.277E+00 -.927E-04 -.325E-04 -.458E-05
-.590E+02 -.282E+02 0.850E+02 0.613E+02 0.311E+02 -.907E+02 -.190E+01 -.260E+01 0.488E+01 -.731E-04 -.342E-04 -.862E-05
-.135E+02 -.458E+02 0.872E+02 0.165E+02 0.500E+02 -.921E+02 -.263E+01 -.360E+01 0.399E+01 0.511E-05 -.352E-04 0.351E-04
0.813E+02 -.300E+02 0.416E+02 -.876E+02 0.318E+02 -.408E+02 0.564E+01 -.163E+01 -.750E+00 0.762E-04 -.271E-04 0.128E-04
0.117E+02 0.487E+02 0.733E+02 -.114E+02 -.548E+02 -.755E+02 -.247E+00 0.550E+01 0.184E+01 0.289E-04 -.142E-04 0.438E-04
0.126E+03 0.286E+02 -.996E+02 -.164E+03 -.550E+02 0.149E+03 0.120E+02 0.812E+01 -.154E+02 0.101E-03 -.727E-04 0.129E-04
0.102E+02 -.910E+01 0.201E+01 -.102E+02 0.910E+01 -.201E+01 -.131E-01 -.323E-02 -.836E-05 0.672E-04 0.372E-04 -.451E-04
0.947E+02 -.109E+01 0.523E+02 -.102E+03 0.352E+01 -.565E+02 0.730E+01 -.239E+01 0.208E+01 0.737E-04 -.507E-04 0.817E-05
0.536E+02 -.602E+02 -.456E+02 -.576E+02 0.657E+02 0.444E+02 0.361E+01 -.481E+01 0.106E+01 0.822E-04 -.351E-04 -.437E-04
0.548E+02 0.473E+02 -.599E+02 -.573E+02 -.505E+02 0.610E+02 0.289E+01 0.388E+01 -.123E+01 0.629E-04 0.813E-05 -.712E-04
-.246E+02 -.199E+02 -.909E+02 0.281E+02 0.211E+02 0.959E+02 -.325E+01 -.108E+01 -.459E+01 0.833E-05 -.506E-05 -.749E-04
-.655E+02 0.102E+02 -.751E+02 0.691E+02 -.916E+01 0.797E+02 -.348E+01 -.996E+00 -.433E+01 -.702E-04 0.176E-04 -.623E-04
-.735E+02 0.395E+02 0.125E+02 0.766E+02 -.405E+02 -.166E+02 -.317E+01 0.959E+00 0.428E+01 -.950E-04 -.689E-05 -.626E-04
0.849E+01 0.799E+02 -.467E+02 -.110E+02 -.845E+02 0.478E+02 0.265E+01 0.454E+01 -.107E+01 -.314E-04 0.239E-04 -.979E-04
-.421E+02 -.483E+01 0.559E+02 0.422E+02 0.369E+01 -.557E+02 -.863E+00 -.179E+01 0.133E+01 -.739E-04 -.106E-03 0.536E-04
-.761E+02 0.318E+02 -.297E+02 0.822E+02 -.331E+02 0.359E+02 -.522E+01 0.101E+01 -.416E+01 -.147E-03 -.115E-03 -.114E-03
-.229E+02 0.246E+02 0.586E+02 0.229E+02 -.289E+02 -.616E+02 -.503E+00 0.268E+01 0.289E+01 -.729E-04 -.385E-03 0.118E-03
0.241E+02 0.697E+02 0.279E+02 -.230E+02 -.757E+02 -.337E+02 -.133E+01 0.473E+01 0.454E+01 0.227E-03 -.189E-04 -.134E-03
0.855E+02 0.117E+02 -.294E+02 -.105E+03 -.346E+01 0.363E+02 0.881E+01 -.401E+01 -.302E+01 0.115E-03 -.662E-05 -.620E-04
-.247E+02 0.444E+02 -.576E+02 0.275E+02 -.448E+02 0.606E+02 -.400E+01 0.567E+00 -.332E+01 0.284E-04 0.305E-05 -.154E-03
0.380E+03 -.206E+03 -.111E+02 -.345E+03 0.254E+03 -.556E+02 -.894E+01 -.307E+02 0.326E+02 0.776E-03 -.309E-03 -.837E-04
-.594E+02 0.209E+03 0.109E+03 0.601E+02 -.217E+03 -.109E+03 -.689E+00 0.895E+01 0.373E-01 -.208E-03 0.414E-03 0.245E-03
-.809E+02 -.277E+02 -.224E+03 0.868E+02 0.431E+02 0.215E+03 -.633E+01 -.150E+02 0.924E+01 -.496E-04 -.488E-04 -.308E-03
0.115E+03 0.679E+02 0.935E+02 -.113E+03 -.610E+02 -.825E+02 -.301E+01 -.101E+02 -.584E+01 0.443E-03 -.547E-03 -.172E-03
-----------------------------------------------------------------------------------------------
0.908E+01 0.267E+02 -.175E+02 -.341E-12 0.156E-12 0.227E-12 -.907E+01 -.267E+02 0.175E+02 0.786E-03 -.422E-02 -.258E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.72773 7.73335 8.23404 -1.289242 0.706898 0.111999
8.76569 9.10040 6.77650 -1.127552 -0.451712 -1.600697
8.73890 10.53186 7.28879 1.669888 -0.898080 1.155943
9.94367 10.58348 8.31800 -0.536589 -0.364773 -0.985035
10.90986 9.43647 7.89569 -0.887309 -0.264655 -0.508448
10.24150 8.73655 6.64666 -0.305241 1.270429 1.818397
7.94760 8.92447 5.41737 0.856008 -0.168829 2.246260
7.64563 7.85780 11.28516 0.084540 -1.681427 -0.449692
9.39131 6.44338 10.36177 0.101714 -0.399809 -0.429791
8.98409 4.62318 6.65070 1.071584 5.098868 -5.881269
7.09081 3.70227 7.92574 13.036698 -1.070935 -2.970108
8.97590 11.15524 6.43753 0.067609 0.548156 -0.609901
7.81435 10.85836 7.71700 -0.881147 0.279284 0.277095
10.42347 11.55601 8.28968 0.188966 0.387710 0.054199
9.57535 10.41408 9.32667 -0.128046 -0.005526 0.372882
11.89314 9.79680 7.63753 0.610891 0.216737 -0.080640
11.01925 8.72179 8.71645 0.079443 -0.150587 0.120259
10.45357 7.69144 6.60054 0.219085 -1.012972 -0.203983
10.58435 9.21811 5.74698 0.418643 0.278782 -0.835033
8.42098 9.56674 4.70741 0.377981 0.624503 -0.903629
6.92073 9.21699 5.55947 -0.691474 0.222056 -0.017580
7.99417 7.89972 5.08540 0.019711 -0.620941 -0.382044
5.54547 8.49742 9.15909 -25.766449 -18.241194 33.697076
2.32001 11.22975 7.52250 -0.007983 -0.007430 0.002065
6.88672 5.46993 6.64629 -0.117651 0.039136 -2.116878
7.01382 8.70083 11.08831 -0.464175 0.720410 -0.174778
6.99113 6.96940 11.55670 0.402054 0.605411 -0.115268
8.27331 8.05958 12.15155 0.285386 0.152738 0.357905
10.05884 6.64460 11.20585 0.170844 0.067421 0.262291
10.02234 6.25965 9.46869 -0.057191 -0.009454 0.202229
8.83764 5.50658 10.58082 0.107696 -0.025174 0.067907
9.51520 5.68259 5.88135 -0.784270 -2.931909 1.534732
9.74754 4.48391 7.34170 0.861987 -0.338453 2.053352
9.06763 3.74048 5.89009 -0.443787 -1.623857 -0.092910
7.25388 2.95764 7.19863 -0.311939 -1.182872 -1.219050
6.31500 4.04343 8.19069 -11.131397 4.198539 3.934334
7.93353 3.59753 8.67197 -1.215812 0.119583 -0.302291
5.92800 8.77013 8.65607 26.966733 17.536881 -34.097828
8.99240 2.23196 6.01620 0.024466 1.243226 -0.137583
8.50975 7.56079 10.12462 -0.401163 0.375820 0.638238
7.77798 5.17913 6.97579 -1.073508 -3.242001 5.207273
-----------------------------------------------------------------------------------
total drift: 0.012415 0.004023 -0.012934
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -201.4817527492 eV
energy without entropy= -201.3574228134 energy(sigma->0) = -201.44030944
d Force =-0.1037178E+02[-0.303E+02, 0.959E+01] d Energy =-0.6369413E+01-0.400E+01
d Force = 0.2835961E+02[-0.172E+02, 0.739E+02] d Ewald = 0.2940218E+02-0.104E+01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.233E+03 g(Stress)= 0.000E+00
retain information from N= 2 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 0.5564
eigenvalue spectrum of G is 0.9832 0.1295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.3866642E+01 (-0.6023481E+02)
number of electron 101.9999955 magnetization
augmentation part 10.3470052 magnetization
free energy = -0.205348391000E+03 energy without entropy= -0.205245834233E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 2) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.3207514E+01 (-0.6473236E+01)
number of electron 101.9999966 magnetization
augmentation part 10.1997499 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4061
0.4061
free energy = -0.208555904880E+03 energy without entropy= -0.208503929198E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 3) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2356612E+01 (-0.7511556E+01)
number of electron 101.9999922 magnetization
augmentation part 10.8609453 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3522
0.5066 0.1979
free energy = -0.210912517294E+03 energy without entropy= -0.210924127012E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 4) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.3431203E+01 (-0.2808334E+00)
number of electron 101.9999931 magnetization
augmentation part 10.7226074 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5004
0.5908 0.5908 0.3195
free energy = -0.207481314631E+03 energy without entropy= -0.207498474361E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 5) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.6664542E-01 (-0.1738085E+01)
number of electron 101.9999954 magnetization
augmentation part 10.4036979 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5007
0.7980 0.7980 0.2144 0.1923
free energy = -0.207547960048E+03 energy without entropy= -0.207556461610E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 6) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.6734554E+00 (-0.4395543E+00)
number of electron 101.9999974 magnetization
augmentation part 10.1017007 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6104
1.3978 0.8708 0.3057 0.3057 0.1721
free energy = -0.208221415434E+03 energy without entropy= -0.208157143078E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 7) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.6562536E+00 (-0.8431869E+00)
number of electron 101.9999955 magnetization
augmentation part 10.3772342 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6485
1.8169 0.6490 0.6490 0.3150 0.3150 0.1459
free energy = -0.207565161851E+03 energy without entropy= -0.207603096535E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 8) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.3029804E+00 (-0.1843781E-01)
number of electron 101.9999955 magnetization
augmentation part 10.3827082 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7539
2.1434 0.8392 0.8392 0.6829 0.3101 0.3101 0.1520
free energy = -0.207262181450E+03 energy without entropy= -0.207328145749E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 9) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.3243746E+00 (-0.2016957E-01)
number of electron 101.9999949 magnetization
augmentation part 10.4760252 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7369
2.2179 0.8845 0.8845 0.5688 0.5688 0.3093 0.3093 0.1517
free energy = -0.206937806827E+03 energy without entropy= -0.206898766755E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 10) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.6737360E-01 (-0.8397752E-01)
number of electron 101.9999941 magnetization
augmentation part 10.5899962 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7315
2.2856 0.8926 0.8926 0.5836 0.5836 0.5782 0.3076 0.3076 0.1517
free energy = -0.207005180431E+03 energy without entropy= -0.206932671703E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 11) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.5478230E-01 (-0.9681157E-01)
number of electron 101.9999949 magnetization
augmentation part 10.4686050 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7541
2.2623 1.0861 0.8309 0.8309 0.7345 0.7345 0.3068 0.3068 0.1517 0.2961
free energy = -0.206950398134E+03 energy without entropy= -0.206913661434E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 12) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.5102514E-01 (-0.1393639E-02)
number of electron 101.9999952 magnetization
augmentation part 10.4291188 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6862
2.2618 1.0842 0.8297 0.8297 0.7342 0.7342 0.3068 0.3068 0.1517 0.2955
0.0138
free energy = -0.206899372994E+03 energy without entropy= -0.206848685216E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 13) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1158299E-02 (-0.7462487E-04)
number of electron 101.9999952 magnetization
augmentation part 10.4258068 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6806
2.2701 1.0219 0.8445 0.8445 0.7407 0.7407 0.3290 0.3290 0.3075 0.3075
0.1517 0.2806
free energy = -0.206898214695E+03 energy without entropy= -0.206849162657E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 14) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.1559295E-01 (-0.7331031E-04)
number of electron 101.9999952 magnetization
augmentation part 10.4323122 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8246
2.3025 1.5639 1.5639 0.6803 0.6803 0.8648 0.7923 0.7923 0.4508 0.3073
0.3073 0.1517 0.2629
free energy = -0.206882621741E+03 energy without entropy= -0.206823733287E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 15) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.4400315E-01 (-0.3002362E-02)
number of electron 101.9999952 magnetization
augmentation part 10.4279799 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8316
2.2827 1.7812 1.7812 0.9415 0.7451 0.7451 0.7437 0.7437 0.1517 0.3075
0.3075 0.4172 0.4172 0.2774
free energy = -0.206838618595E+03 energy without entropy= -0.206733058216E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 16) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1455183E-01 (-0.6824347E-03)
number of electron 101.9999953 magnetization
augmentation part 10.4213748 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8510
2.2525 2.0003 2.0003 0.7970 0.7970 0.9255 0.7481 0.7481 0.5098 0.5098
0.3074 0.3074 0.4419 0.1517 0.2681
free energy = -0.206853170421E+03 energy without entropy= -0.206739737798E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 17) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.3369658E-02 (-0.4106586E-03)
number of electron 101.9999952 magnetization
augmentation part 10.4305298 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9073
2.0822 2.0822 1.9523 1.6174 0.9949 0.9949 0.6306 0.6306 0.6953 0.6307
0.6307 0.5397 0.3074 0.3074 0.1517 0.2697
free energy = -0.206849800763E+03 energy without entropy= -0.206730642460E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 18) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.3396603E-02 (-0.1263532E-02)
number of electron 101.9999949 magnetization
augmentation part 10.4628169 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8585
1.9136 1.9136 1.6749 1.6749 1.1054 1.1054 0.6679 0.6679 0.6432 0.6432
0.6452 0.5689 0.3074 0.3074 0.1517 0.2696 0.3352
free energy = -0.206846404160E+03 energy without entropy= -0.206728227484E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 19) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.5019738E-02 (-0.6572632E-03)
number of electron 101.9999951 magnetization
augmentation part 10.4342571 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9431
2.3156 2.3156 2.1986 2.1986 0.9001 0.9001 0.7985 0.7985 0.5994 0.5994
0.6832 0.6832 0.1517 0.3074 0.3074 0.4740 0.4740 0.2698
free energy = -0.206851423898E+03 energy without entropy= -0.206725703391E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 20) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1651852E-02 (-0.1880484E-03)
number of electron 101.9999952 magnetization
augmentation part 10.4217362 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9644
2.6646 2.6646 2.4508 1.7928 0.9880 0.8816 0.8816 0.7364 0.7364 0.6259
0.6259 0.7301 0.1517 0.3074 0.3074 0.5079 0.5079 0.4929 0.2698
free energy = -0.206853075751E+03 energy without entropy= -0.206727092534E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 21) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.5579685E-02 (-0.7704641E-03)
number of electron 101.9999952 magnetization
augmentation part 10.4258289 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9731
2.5524 2.2374 2.2374 1.9237 1.9237 0.8211 0.8211 0.9315 0.6325 0.6325
0.7553 0.7553 0.1517 0.3074 0.3074 0.6814 0.5271 0.4970 0.4970 0.2698
free energy = -0.206847496066E+03 energy without entropy= -0.206719390048E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 22) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.8074413E-03 (-0.6328550E-03)
number of electron 101.9999951 magnetization
augmentation part 10.4344188 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9824
2.2336 2.2336 2.3664 2.3664 2.1730 1.1603 0.7500 0.7500 0.6434 0.6434
0.7512 0.7512 0.1517 0.3074 0.3074 0.5993 0.5993 0.5619 0.5619 0.4494
0.2698
free energy = -0.206846688625E+03 energy without entropy= -0.206718862653E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 23) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1012172E-02 (-0.6109668E-04)
number of electron 101.9999951 magnetization
augmentation part 10.4416797 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0294
3.2372 2.6183 2.6183 2.2738 1.7358 1.0223 0.7248 0.7248 0.8541 0.8541
0.6445 0.6445 0.1517 0.3074 0.3074 0.6789 0.6789 0.6598 0.6598 0.4901
0.4901 0.2698
free energy = -0.206847700797E+03 energy without entropy= -0.206723664884E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 24) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1093713E-03 (-0.3848841E-04)
number of electron 101.9999951 magnetization
augmentation part 10.4345749 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0574
2.7760 2.7760 2.8489 2.8489 1.7839 1.2888 0.7366 0.7366 0.9124 0.9124
0.6477 0.6477 0.8207 0.7511 0.7511 0.1517 0.3074 0.3074 0.5431 0.5431
0.4801 0.4801 0.2698
free energy = -0.206847810168E+03 energy without entropy= -0.206720255796E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 25) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.4323952E-03 (-0.1052695E-03)
number of electron 101.9999951 magnetization
augmentation part 10.4442337 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0596
3.0226 3.0226 2.8696 2.0853 2.0853 1.2044 1.2044 0.9877 0.7379 0.7379
0.8564 0.8564 0.6532 0.6532 0.6902 0.6902 0.1517 0.3074 0.3074 0.2698
0.5486 0.5486 0.4699 0.4699
free energy = -0.206848242563E+03 energy without entropy= -0.206724664574E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 26) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1488036E-03 (-0.2311730E-04)
number of electron 101.9999951 magnetization
augmentation part 10.4392352 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0969
4.0340 2.8784 2.8784 2.2304 1.9791 1.2784 1.2784 1.1301 0.7396 0.7396
0.8414 0.8414 0.9025 0.6527 0.6527 0.1517 0.3074 0.3074 0.6469 0.6469
0.2698 0.5466 0.5466 0.4706 0.4706
free energy = -0.206848093760E+03 energy without entropy= -0.206722538321E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 27) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.1811239E-03 (-0.1499853E-04)
number of electron 101.9999951 magnetization
augmentation part 10.4407751 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1117
4.0846 2.8139 2.8139 2.6893 1.8515 1.8515 1.1729 1.1729 0.7387 0.7387
0.8550 0.8550 0.6527 0.6527 0.7845 0.7845 0.1517 0.3074 0.3074 0.6541
0.6541 0.2698 0.5568 0.5568 0.4671 0.4671
free energy = -0.206848274884E+03 energy without entropy= -0.206722592957E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 28) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.1754262E-03 (-0.1270543E-05)
number of electron 101.9999951 magnetization
augmentation part 10.4402317 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1686
5.2784 2.9213 2.9213 2.2223 2.1914 1.4863 1.3182 1.3182 1.1329 0.7387
0.7387 0.9534 0.9534 0.8508 0.8508 0.6524 0.6524 0.1517 0.3074 0.3074
0.6464 0.6464 0.2698 0.5516 0.5516 0.4687 0.4687
free energy = -0.206848450310E+03 energy without entropy= -0.206722438266E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 29) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.1198293E-03 (-0.2736690E-05)
number of electron 101.9999951 magnetization
augmentation part 10.4394256 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2144
5.4931 2.9093 2.9093 2.7437 2.7437 1.5365 1.5365 1.2912 1.2912 0.7389
0.7389 0.9701 0.9701 0.8534 0.8534 0.6524 0.6524 0.1517 0.3074 0.3074
0.7443 0.6473 0.6473 0.2698 0.5536 0.5536 0.4686 0.4686
free energy = -0.206848570139E+03 energy without entropy= -0.206721993420E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 30) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.3973735E-04 (-0.6255680E-06)
number of electron 101.9999951 magnetization
augmentation part 10.4394755 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2639
6.4548 2.9160 2.9160 2.7346 2.7346 1.8906 1.4911 1.4911 1.5645 1.0031
1.0031 0.7389 0.7389 0.8517 0.8517 0.6525 0.6525 0.7968 0.7968 0.1517
0.3074 0.3074 0.6469 0.6469 0.2698 0.5529 0.5529 0.4686 0.4686
free energy = -0.206848609876E+03 energy without entropy= -0.206722026500E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 31) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.1097979E-04 (-0.7653075E-06)
number of electron 101.9999951 magnetization
augmentation part 10.4402564 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3037
6.8593 3.4518 2.9167 2.9167 2.5948 2.3862 1.5924 1.5924 1.2627 0.7389
0.7389 1.0308 1.0308 0.9359 0.9359 0.8526 0.8526 0.6524 0.6524 0.1517
0.3074 0.3074 0.7348 0.6503 0.6503 0.2698 0.5538 0.5538 0.4685 0.4685
free energy = -0.206848620856E+03 energy without entropy= -0.206722283377E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 32) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.3942202E-05 (-0.5202797E-06)
number of electron 101.9999951 magnetization
augmentation part 10.4402564 magnetization
free energy = -0.206848624798E+03 energy without entropy= -0.206722170162E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.6991 0.5201 0.7215 0.7089
(the norm of the test charge is 1.0000)
1-111.3239 2 -59.2979 3 -58.4197 4 -58.1889 5 -58.2647
6 -58.5510 7 -58.4861 8 -59.3046 9 -59.3590 10 -59.8384
11 -59.3907 12 -41.7395 13 -41.6456 14 -41.3636 15 -41.3543
16 -41.4597 17 -41.4509 18 -41.9860 19 -41.8403 20 -41.9545
21 -41.8368 22 -41.9981 23 -42.7817 24 -39.1495 25 -44.9774
26 -42.2550 27 -41.8423 28 -42.1462 29 -42.0875 30 -42.2349
31 -41.9654 32 -40.8260 33 -42.4382 34 -41.2383 35 -42.3781
36 -42.8973 37 -42.4425 38 -80.1566 39 -77.8773 40 -73.5699
41 -74.7790
E-fermi : -4.1088 XC(G=0): -1.4203 alpha+bet : -0.7126
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.1091 2.00000
2 -25.8700 2.00000
3 -25.7701 2.00000
4 -25.7336 2.00000
5 -25.6797 2.00000
6 -22.9427 2.00000
7 -22.6228 2.00000
8 -22.2316 2.00000
9 -20.8689 2.00000
10 -19.4201 2.00000
11 -18.3750 2.00000
12 -17.7168 2.00000
13 -17.5114 2.00000
14 -17.3850 2.00000
15 -16.5099 2.00000
16 -16.2305 2.00000
17 -15.2544 2.00000
18 -13.8410 2.00000
19 -13.4538 2.00000
20 -12.6806 2.00000
21 -12.4627 2.00000
22 -11.8481 2.00000
23 -11.3048 2.00000
24 -11.2164 2.00000
25 -11.2013 2.00000
26 -11.1242 2.00000
27 -10.8774 2.00000
28 -10.8633 2.00000
29 -10.4773 2.00000
30 -10.2663 2.00000
31 -10.1054 2.00000
32 -9.9217 2.00000
33 -9.8343 2.00000
34 -9.6779 2.00000
35 -9.4017 2.00000
36 -9.1894 2.00000
37 -9.0649 2.00000
38 -8.3055 2.00000
39 -8.0996 2.00000
40 -8.0477 2.00000
41 -7.7960 2.00000
42 -7.7628 2.00000
43 -7.4551 2.00000
44 -7.2952 2.00000
45 -7.2675 2.00000
46 -6.8073 2.00000
47 -6.4190 2.00000
48 -5.5733 2.00000
49 -4.2484 1.91808
50 -4.2176 1.78666
51 -4.1372 1.23708
52 -4.1159 1.05976
53 -3.5921 -0.00158
54 -1.9353 -0.00000
55 -0.9864 -0.00000
56 -0.7959 -0.00000
57 -0.5644 -0.00000
58 -0.3917 -0.00000
59 0.0481 -0.00000
60 0.0586 -0.00000
61 0.1969 -0.00000
62 0.2628 -0.00000
63 0.4315 -0.00000
64 0.5174 -0.00000
65 0.5931 -0.00000
66 0.6647 -0.00000
67 0.7899 -0.00000
68 0.8513 -0.00000
69 0.9329 -0.00000
70 1.0263 -0.00000
71 1.1340 -0.00000
72 1.1799 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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 -0.020 0.026 -0.037 -0.002 7.739 0.009 -0.013
-0.020 -25.318 -0.028 -0.016 0.037 0.009 7.722 0.013
0.026 -0.028 -25.289 -0.001 -0.013 -0.013 0.013 7.708
-0.037 -0.016 -0.001 -25.293 -0.011 0.017 0.008 0.001
-0.002 0.037 -0.013 -0.011 -25.356 0.001 -0.017 0.006
7.739 0.009 -0.013 0.017 0.001 2.340 -0.004 0.004
0.009 7.722 0.013 0.008 -0.017 -0.004 2.346 -0.005
-0.013 0.013 7.708 0.001 0.006 0.004 -0.005 2.353
0.017 0.008 0.001 7.710 0.005 -0.008 -0.003 -0.001
0.001 -0.017 0.006 0.005 7.740 -0.000 0.008 -0.003
-0.000 -0.003 0.002 -0.001 0.001 0.006 0.004 -0.004
0.002 0.009 -0.007 0.003 -0.002 -0.010 -0.008 0.007
-0.002 0.003 0.002 -0.000 0.004 -0.000 0.004 -0.003
-0.000 -0.003 0.004 -0.002 0.000 0.001 0.005 0.003
-0.003 -0.000 0.002 0.004 -0.002 0.003 0.001 -0.001
-0.004 0.005 0.003 -0.001 0.006 -0.000 0.008 -0.005
-0.001 -0.005 0.007 -0.002 0.000 0.001 0.008 0.005
-0.004 -0.001 0.003 0.006 -0.004 0.005 0.001 -0.002
total augmentation occupancy for first ion, spin component: 1
2.003 -0.000 0.000 -0.000 -0.000 0.015 -0.003 0.004 -0.002 -0.003 0.001 -0.005 -0.008 -0.051 0.102 0.005
-0.000 2.002 -0.000 0.000 0.001 -0.003 0.010 -0.003 0.001 0.002 -0.005 -0.006 -0.070 0.012 -0.048 0.043
0.000 -0.000 2.003 0.001 -0.000 0.004 -0.003 0.017 0.005 -0.002 0.003 0.005 -0.034 0.028 0.081 0.021
-0.000 0.000 0.001 2.003 -0.000 -0.002 0.001 0.005 0.014 0.001 -0.002 -0.001 -0.049 0.121 -0.024 0.029
-0.000 0.001 -0.000 -0.000 2.002 -0.003 0.002 -0.002 0.001 0.007 0.002 0.003 0.029 0.023 -0.013 -0.018
0.015 -0.003 0.004 -0.002 -0.003 0.074 -0.019 0.032 -0.005 -0.014 -0.003 -0.013 -0.124 -0.162 0.376 0.045
-0.003 0.010 -0.003 0.001 0.002 -0.019 0.046 -0.020 -0.000 0.001 -0.057 -0.001 -0.008 0.088 -0.130 0.004
0.004 -0.003 0.017 0.005 -0.002 0.032 -0.020 0.078 0.035 -0.006 0.034 0.003 -0.149 0.273 0.315 0.049
-0.002 0.001 0.005 0.014 0.001 -0.005 -0.000 0.035 0.073 0.011 -0.016 0.006 -0.125 0.294 0.105 0.036
-0.003 0.002 -0.002 0.001 0.007 -0.014 0.001 -0.006 0.011 0.041 0.012 0.006 0.048 0.080 -0.130 -0.010
0.001 -0.005 0.003 -0.002 0.002 -0.003 -0.057 0.034 -0.016 0.012 1.819 0.054 0.193 0.042 0.053 -0.132
-0.005 -0.006 0.005 -0.001 0.003 -0.013 -0.001 0.003 0.006 0.006 0.054 0.011 0.072 0.070 -0.027 -0.023
-0.008 -0.070 -0.034 -0.049 0.029 -0.124 -0.008 -0.149 -0.125 0.048 0.193 0.072 2.346 -0.520 -0.599 -0.649
-0.051 0.012 0.028 0.121 0.023 -0.162 0.088 0.273 0.294 0.080 0.042 0.070 -0.520 3.552 0.032 0.168
0.102 -0.048 0.081 -0.024 -0.013 0.376 -0.130 0.315 0.105 -0.130 0.053 -0.027 -0.599 0.032 3.172 0.274
0.005 0.043 0.021 0.029 -0.018 0.045 0.004 0.049 0.036 -0.010 -0.132 -0.023 -0.649 0.168 0.274 0.209
0.030 -0.008 -0.015 -0.073 -0.014 0.040 -0.025 -0.083 -0.088 -0.025 -0.071 -0.022 0.167 -1.060 -0.053 -0.056
-0.063 0.029 -0.050 0.015 0.009 -0.116 0.037 -0.099 -0.038 0.038 0.000 0.011 0.275 -0.055 -0.975 -0.114
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 13.24078 13.24078 13.24078
Ewald 1023.75731 4012.98132 1937.88816 -29.70177 7.82398 -330.71476
Hartree 2446.25557 5431.22745 3371.10723 102.69193 14.04906 -272.53971
E(xc) -399.93282 -400.31888 -400.43505 -0.70054 -0.13564 -0.32755
Local -4581.35009-10563.29495 -6443.61346 -92.53539 -27.59934 589.46723
n-local -112.33356 -111.54567 -110.88967 -3.29995 -3.22650 -2.23323
augment 194.84626 193.57460 194.53471 0.07820 0.92629 1.27925
Kinetic 1411.93096 1411.49679 1432.89312 19.44519 14.10816 16.69702
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5855918 -12.6385699 -5.2741805 -4.0223295 5.9459973 1.6282437
in kB -1.7021493 -5.9997719 -2.5037548 -1.9094771 2.8226791 0.7729585
external PRESSURE = -3.4018920 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+03 0.190E+03 0.422E+02 -.231E+03 -.191E+03 -.473E+02 -.193E+01 0.133E+01 0.481E+01 -.270E-03 0.180E-02 0.433E-03
0.151E+01 -.568E+02 0.135E+03 -.149E+01 0.572E+02 -.136E+03 -.660E+00 -.813E+00 -.314E+00 0.377E-03 0.573E-03 -.466E-03
0.494E+02 -.257E+03 0.446E+02 -.494E+02 0.258E+03 -.433E+02 0.846E+00 -.125E+01 -.537E+00 0.361E-03 0.142E-02 0.602E-04
-.108E+03 -.214E+03 -.112E+03 0.109E+03 0.214E+03 0.112E+03 -.493E+00 -.528E+00 -.586E+00 0.577E-03 0.707E-03 -.651E-05
-.258E+03 -.461E+02 -.441E+02 0.259E+03 0.466E+02 0.442E+02 -.645E+00 -.585E+00 -.434E+00 0.599E-03 0.471E-03 0.675E-04
-.210E+03 0.357E+02 0.156E+03 0.211E+03 -.355E+02 -.155E+03 -.782E+00 0.515E+00 0.112E+00 0.118E-02 0.238E-03 -.219E-03
0.883E+02 -.394E+02 0.254E+03 -.883E+02 0.398E+02 -.254E+03 0.702E+00 -.391E+00 0.108E+01 -.221E-03 0.219E-03 -.121E-02
0.102E+03 -.370E+02 -.265E+03 -.104E+03 0.373E+02 0.268E+03 0.194E+01 -.125E+01 -.308E+01 -.548E-03 0.976E-04 0.122E-02
-.165E+03 0.162E+03 -.158E+03 0.167E+03 -.165E+03 0.159E+03 -.200E+01 0.267E+01 -.124E+01 0.101E-02 -.131E-02 0.420E-03
-.152E+03 0.968E+02 0.114E+03 0.158E+03 -.994E+02 -.118E+03 -.402E+01 0.743E+01 0.235E+00 0.727E-03 -.407E-02 0.257E-03
0.117E+03 0.160E+03 -.661E+02 -.117E+03 -.163E+03 0.666E+02 0.189E+01 0.667E+01 -.746E+00 0.103E-02 -.349E-02 -.115E-02
-.903E+01 -.819E+02 0.631E+02 0.102E+02 0.855E+02 -.678E+02 -.112E+01 -.330E+01 0.436E+01 0.757E-04 0.327E-03 -.101E-03
0.627E+02 -.733E+02 -.174E+02 -.682E+02 0.753E+02 0.198E+02 0.507E+01 -.185E+01 -.228E+01 0.118E-04 0.282E-03 0.218E-05
-.460E+02 -.874E+02 -.130E+02 0.486E+02 0.927E+02 0.130E+02 -.251E+01 -.509E+01 0.815E-01 0.108E-04 0.135E-03 -.390E-04
-.297E+01 -.373E+02 -.826E+02 0.106E+01 0.365E+02 0.880E+02 0.184E+01 0.819E+00 -.525E+01 0.121E-03 0.189E-03 -.376E-04
-.968E+02 -.303E+02 0.110E+02 0.102E+03 0.323E+02 -.124E+02 -.524E+01 -.191E+01 0.132E+01 0.223E-05 0.273E-04 0.140E-04
-.628E+02 0.273E+02 -.562E+02 0.635E+02 -.309E+02 0.605E+02 -.639E+00 0.356E+01 -.420E+01 0.172E-03 0.845E-04 -.431E-04
-.593E+02 0.624E+02 0.328E+02 0.606E+02 -.685E+02 -.333E+02 -.122E+01 0.563E+01 0.338E+00 0.258E-03 -.524E-04 -.790E-04
-.591E+02 -.275E+02 0.848E+02 0.612E+02 0.301E+02 -.901E+02 -.183E+01 -.244E+01 0.475E+01 0.156E-03 0.790E-04 -.133E-03
-.131E+02 -.453E+02 0.875E+02 0.158E+02 0.490E+02 -.920E+02 -.246E+01 -.343E+01 0.388E+01 0.333E-04 0.110E-03 -.232E-03
0.809E+02 -.299E+02 0.437E+02 -.869E+02 0.316E+02 -.431E+02 0.553E+01 -.160E+01 -.646E+00 -.806E-04 0.675E-04 -.189E-03
0.117E+02 0.486E+02 0.742E+02 -.115E+02 -.543E+02 -.764E+02 -.209E+00 0.536E+01 0.189E+01 -.232E-04 -.715E-04 -.296E-03
0.883E+02 0.858E+01 -.560E+02 -.870E+02 -.735E+01 0.541E+02 0.179E+01 0.102E+01 -.211E+01 -.116E-03 -.167E-04 0.861E-04
0.102E+02 -.898E+01 0.183E+01 -.102E+02 0.898E+01 -.183E+01 -.862E-02 -.862E-02 0.466E-02 -.399E-04 -.307E-04 0.226E-04
0.928E+02 -.122E+01 0.540E+02 -.990E+02 0.342E+01 -.581E+02 0.678E+01 -.237E+01 0.230E+01 -.422E-03 -.356E-03 -.355E-03
0.542E+02 -.597E+02 -.450E+02 -.578E+02 0.647E+02 0.440E+02 0.341E+01 -.465E+01 0.974E+00 -.123E-03 0.111E-03 0.172E-03
0.557E+02 0.472E+02 -.599E+02 -.584E+02 -.508E+02 0.612E+02 0.299E+01 0.398E+01 -.130E+01 -.126E-03 -.122E-03 0.205E-03
-.241E+02 -.202E+02 -.906E+02 0.274E+02 0.214E+02 0.953E+02 -.318E+01 -.112E+01 -.449E+01 0.119E-04 0.245E-04 0.270E-03
-.652E+02 0.102E+02 -.750E+02 0.687E+02 -.912E+01 0.795E+02 -.343E+01 -.998E+00 -.428E+01 0.151E-03 -.164E-03 0.866E-04
-.735E+02 0.394E+02 0.125E+02 0.767E+02 -.404E+02 -.168E+02 -.322E+01 0.962E+00 0.434E+01 0.216E-03 -.248E-03 0.557E-04
0.868E+01 0.798E+02 -.469E+02 -.112E+02 -.844E+02 0.480E+02 0.266E+01 0.455E+01 -.109E+01 0.107E-03 -.291E-03 0.599E-04
-.433E+02 -.675E+01 0.569E+02 0.434E+02 0.603E+01 -.570E+02 -.110E+01 -.215E+01 0.156E+01 0.308E-03 -.168E-03 -.428E-03
-.742E+02 0.325E+02 -.297E+02 0.786E+02 -.338E+02 0.345E+02 -.452E+01 0.108E+01 -.391E+01 0.347E-03 -.108E-02 0.125E-03
-.226E+02 0.243E+02 0.574E+02 0.226E+02 -.285E+02 -.601E+02 -.464E+00 0.266E+01 0.265E+01 0.103E-03 -.315E-02 -.506E-03
0.278E+02 0.705E+02 0.283E+02 -.270E+02 -.772E+02 -.348E+02 -.763E+00 0.506E+01 0.480E+01 0.976E-03 -.894E-03 -.679E-03
0.806E+02 0.147E+02 -.270E+02 -.880E+02 -.122E+02 0.297E+02 0.572E+01 -.240E+01 -.189E+01 0.883E-04 -.482E-03 -.926E-04
-.240E+02 0.445E+02 -.611E+02 0.285E+02 -.452E+02 0.659E+02 -.430E+01 0.602E+00 -.423E+01 0.171E-03 -.680E-03 -.362E-03
0.438E+03 -.223E+03 -.367E+02 -.445E+03 0.245E+03 0.217E+02 0.293E+01 -.245E+02 0.191E+02 -.548E-03 0.499E-03 0.217E-03
-.601E+02 0.210E+03 0.110E+03 0.608E+02 -.219E+03 -.110E+03 -.622E+00 0.924E+01 -.181E+00 0.556E-03 -.207E-02 -.432E-03
-.793E+02 -.269E+02 -.224E+03 0.858E+02 0.424E+02 0.215E+03 -.683E+01 -.154E+02 0.955E+01 0.408E-03 -.394E-03 0.583E-03
0.118E+03 0.692E+02 0.842E+02 -.116E+03 -.625E+02 -.720E+02 -.285E+01 -.100E+02 -.769E+01 -.650E-03 -.363E-02 -.781E-03
-----------------------------------------------------------------------------------------------
0.130E+02 0.249E+02 -.177E+02 -.227E-12 0.369E-12 -.568E-13 -.130E+02 -.249E+02 0.177E+02 0.698E-02 -.153E-01 -.348E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.71960 7.73776 8.23486 0.344505 -0.029772 -0.290744
8.75864 9.09760 6.76645 -0.633633 -0.470208 -1.062247
8.74935 10.52622 7.29602 0.914220 -0.466332 0.747655
9.94032 10.58119 8.31182 -0.369324 -0.199790 -0.550616
10.90430 9.43481 7.89250 -0.469327 -0.166156 -0.326995
10.23962 8.74451 6.65804 -0.128005 0.681551 0.972527
7.95293 8.92340 5.43137 0.657007 -0.023084 1.462327
7.64617 7.84727 11.28234 0.020479 -0.937746 -0.301132
9.39196 6.44088 10.35908 0.050369 -0.236983 -0.212306
8.99029 4.65499 6.61394 2.112779 4.777092 -4.371261
7.17255 3.69466 7.90737 1.620270 4.159299 -0.236326
8.97631 11.15867 6.43374 0.027053 0.323277 -0.325170
7.80879 10.86013 7.71874 -0.439650 0.130311 0.119881
10.42465 11.55845 8.29002 0.096833 0.211808 0.033582
9.57453 10.41405 9.32902 -0.062509 0.013694 0.182293
11.89698 9.79816 7.63702 0.334664 0.115701 -0.029644
11.01975 8.72084 8.71720 0.047118 -0.088486 0.058515
10.45496 7.68506 6.59924 0.123507 -0.493938 -0.142651
10.58701 9.21985 5.74175 0.316906 0.142987 -0.480108
8.42334 9.57064 4.70173 0.179471 0.339507 -0.563648
6.91641 9.21839 5.55938 -0.427942 0.141091 -0.008140
7.99432 7.89584 5.08300 0.020615 -0.396578 -0.270257
5.38232 8.38191 9.37247 3.045240 2.242284 -4.083354
2.31996 11.22970 7.52251 -0.003178 -0.013970 0.007630
6.88649 5.46975 6.63297 0.522762 -0.175700 -1.707926
7.01090 8.70536 11.08722 -0.215644 0.387874 -0.076649
6.99368 6.97320 11.55598 0.242000 0.336844 -0.040041
8.27508 8.06053 12.15379 0.144538 0.100859 0.211416
10.05991 6.64501 11.20750 0.098971 0.037053 0.163298
10.02198 6.25958 9.46997 -0.019912 -0.012042 0.105054
8.83835 5.50643 10.58125 0.095398 -0.058707 0.059970
9.51047 5.66457 5.89071 -0.932455 -2.867824 1.470349
9.75274 4.48192 7.35449 -0.092600 -0.161623 0.907071
9.06474 3.73015 5.88963 -0.444764 -1.535792 -0.051078
7.25206 2.95049 7.19098 -0.026514 -1.685976 -1.664976
6.24458 4.06993 8.21567 -1.659937 0.047628 0.746874
7.92582 3.59848 8.66987 0.158301 -0.108933 0.592159
6.09866 8.88121 8.44015 -3.629029 -2.118662 4.209828
8.99255 2.23993 6.01528 0.060342 1.196852 -0.209382
8.50722 7.56309 10.12861 -0.264139 0.188624 0.450014
7.77193 5.15923 7.00829 -1.414784 -3.326036 4.504205
-----------------------------------------------------------------------------------
total drift: 0.006878 -0.003227 -0.017742
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -206.8486247983 eV
energy without entropy= -206.7221701617 energy(sigma->0) = -206.80647325
d Force = 0.1412888E+02[-0.232E+01, 0.306E+02] d Energy = 0.5366872E+01 0.876E+01
d Force = 0.4973612E+01[-0.327E+02, 0.427E+02] d Ewald =-0.6887413E+01 0.119E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.100E+02 g(Stress)= 0.000E+00
retain information from N= 3 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 6.5947
eigenvalue spectrum of G is 18.7040 0.9845 0.0956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.2181882E+01 (-0.1591471E+02)
number of electron 102.0000025 magnetization
augmentation part 10.4898819 magnetization
free energy = -0.209030503247E+03 energy without entropy= -0.208915399809E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 2) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.2291754E+01 (-0.2542756E+01)
number of electron 102.0000060 magnetization
augmentation part 10.0193599 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1660
0.1660
free energy = -0.211322257197E+03 energy without entropy= -0.211196807214E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 3) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1857408E+01 (-0.1290960E+01)
number of electron 102.0000026 magnetization
augmentation part 10.4407267 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2948
0.4530 0.1367
free energy = -0.209464849022E+03 energy without entropy= -0.209432006299E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 4) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1150371E+00 (-0.4038730E+00)
number of electron 102.0000016 magnetization
augmentation part 10.6369758 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3112
0.6539 0.1398 0.1398
free energy = -0.209579886093E+03 energy without entropy= -0.209617832187E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 5) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1226353E+00 (-0.3651064E+00)
number of electron 102.0000035 magnetization
augmentation part 10.3480131 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3293
0.5381 0.5381 0.1205 0.1205
free energy = -0.209457250795E+03 energy without entropy= -0.209352196033E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 6) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.7074235E-01 (-0.2656901E-01)
number of electron 102.0000030 magnetization
augmentation part 10.4128544 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6390
1.2708 1.2708 0.4121 0.1205 0.1205
free energy = -0.209386508448E+03 energy without entropy= -0.209253925090E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 7) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.4176963E-01 (-0.7434421E-01)
number of electron 102.0000024 magnetization
augmentation part 10.4999319 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6849
1.6171 1.2535 0.4989 0.4989 0.1205 0.1205
free energy = -0.209428278078E+03 energy without entropy= -0.209358376872E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 8) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2079793E-01 (-0.6959412E-02)
number of electron 102.0000023 magnetization
augmentation part 10.5133851 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7401
2.0985 1.1297 0.6294 0.6294 0.4525 0.1205 0.1205
free energy = -0.209407480152E+03 energy without entropy= -0.209328521008E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 9) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.3108044E-01 (-0.1882534E-02)
number of electron 102.0000027 magnetization
augmentation part 10.4584796 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7614
2.1093 1.1530 0.7726 0.7726 0.1205 0.1205 0.5213 0.5213
free energy = -0.209376399708E+03 energy without entropy= -0.209252825400E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 10) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.3430717E-02 (-0.8678238E-03)
number of electron 102.0000028 magnetization
augmentation part 10.4456972 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7991
2.3025 1.0491 1.0491 0.1205 0.1205 0.6963 0.6963 0.6694 0.4880
free energy = -0.209379830424E+03 energy without entropy= -0.209250287775E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 11) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1463756E-02 (-0.4665275E-03)
number of electron 102.0000028 magnetization
augmentation part 10.4392860 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8246
2.3660 1.2078 1.2078 0.1205 0.1205 0.8818 0.6789 0.6789 0.4916 0.4916
free energy = -0.209381294180E+03 energy without entropy= -0.209249346693E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 12) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.4635004E-03 (-0.2577915E-04)
number of electron 102.0000028 magnetization
augmentation part 10.4409082 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8752
2.3574 1.5288 1.5288 0.1205 0.1205 0.9046 0.6951 0.6951 0.7238 0.4761
0.4761
free energy = -0.209381757680E+03 energy without entropy= -0.209250276268E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 13) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.2493425E-03 (-0.1724493E-04)
number of electron 102.0000028 magnetization
augmentation part 10.4391160 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9105
2.5108 1.9980 1.1138 1.0619 1.0619 0.1205 0.1205 0.6833 0.6833 0.6127
0.5019 0.4572
free energy = -0.209382007023E+03 energy without entropy= -0.209249700018E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 14) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.2110949E-03 (-0.6496104E-05)
number of electron 102.0000028 magnetization
augmentation part 10.4379529 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9569
2.6267 1.9570 1.3724 1.3724 0.1205 0.1205 1.0500 0.7065 0.7065 0.7295
0.7295 0.4739 0.4739
free energy = -0.209382218117E+03 energy without entropy= -0.209249547782E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 15) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2622829E-03 (-0.7923819E-05)
number of electron 102.0000028 magnetization
augmentation part 10.4393990 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0053
2.7865 2.3155 1.5670 1.5670 0.1205 0.1205 0.6962 0.6962 0.8648 0.8648
0.7631 0.7631 0.4816 0.4674
free energy = -0.209382480400E+03 energy without entropy= -0.209250361499E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 16) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1843631E-03 (-0.2272650E-05)
number of electron 102.0000028 magnetization
augmentation part 10.4393830 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0364
3.2653 2.5022 1.4580 1.4580 1.1016 1.1016 0.1205 0.1205 0.7003 0.7003
0.7595 0.7595 0.4669 0.4831 0.5482
free energy = -0.209382664763E+03 energy without entropy= -0.209250525437E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 17) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1043140E-03 (-0.1906131E-05)
number of electron 102.0000028 magnetization
augmentation part 10.4398728 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0960
4.1076 2.4760 1.5446 1.5446 1.1757 1.1757 0.1205 0.1205 0.6961 0.6961
0.8216 0.8216 0.7439 0.4789 0.4697 0.5431
free energy = -0.209382769077E+03 energy without entropy= -0.209250765783E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 18) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.9676455E-04 (-0.8843372E-06)
number of electron 102.0000028 magnetization
augmentation part 10.4395501 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1934
5.4645 2.5828 1.7562 1.4037 1.4037 1.2451 0.1205 0.1205 0.9712 0.9712
0.6954 0.6954 0.6873 0.6873 0.4688 0.4806 0.5331
free energy = -0.209382865842E+03 energy without entropy= -0.209250724503E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 19) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.6521932E-04 (-0.5764522E-06)
number of electron 102.0000028 magnetization
augmentation part 10.4398152 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2289
5.7778 2.6303 1.8349 1.8349 1.2452 1.2452 0.1205 0.1205 1.0847 0.9916
0.9916 0.6962 0.6962 0.7371 0.6391 0.4698 0.4789 0.5256
free energy = -0.209382931061E+03 energy without entropy= -0.209250881579E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 20) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.3886111E-04 (-0.8682741E-06)
number of electron 102.0000028 magnetization
augmentation part 10.4393690 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2925
6.5970 2.7044 2.2193 1.8241 1.3337 1.3337 1.2915 0.1205 0.1205 0.9746
0.9746 0.6966 0.6966 0.8007 0.8007 0.6003 0.4707 0.4777 0.5208
free energy = -0.209382969922E+03 energy without entropy= -0.209250772569E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 21) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.2411606E-04 (-0.4066841E-06)
number of electron 102.0000028 magnetization
augmentation part 10.4396669 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3408
7.2762 3.1726 2.4092 1.5937 1.5937 1.2839 1.2839 0.1205 0.1205 1.0005
1.0005 1.0199 0.6967 0.6967 0.7530 0.7530 0.5797 0.4718 0.4761 0.5141
free energy = -0.209382994038E+03 energy without entropy= -0.209250902769E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 22) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.9777656E-05 (-0.8829802E-07)
number of electron 102.0000028 magnetization
augmentation part 10.4396669 magnetization
free energy = -0.209383003816E+03 energy without entropy= -0.209250879256E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.6991 0.5201 0.7215 0.7089
(the norm of the test charge is 1.0000)
1-111.3836 2 -59.4272 3 -58.5482 4 -58.2853 5 -58.3732
6 -58.7148 7 -58.6778 8 -59.2709 9 -59.3446 10 -59.5434
11 -59.2886 12 -41.6212 13 -41.5061 14 -41.3575 15 -41.3269
16 -41.4254 17 -41.4877 18 -41.8730 19 -41.7394 20 -41.8379
21 -41.8126 22 -41.9921 23 -42.9708 24 -39.1339 25 -44.2624
26 -41.9821 27 -41.9795 28 -41.9779 29 -42.0060 30 -42.2929
31 -41.9771 32 -41.9642 33 -41.7181 34 -40.8392 35 -41.3038
36 -42.1392 37 -42.3131 38 -79.9708 39 -77.8336 40 -73.5662
41 -74.7602
E-fermi : -4.0951 XC(G=0): -1.4205 alpha+bet : -0.7126
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.1075 2.00000
2 -25.9155 2.00000
3 -25.8229 2.00000
4 -25.7899 2.00000
5 -25.7304 2.00000
6 -22.8059 2.00000
7 -22.7196 2.00000
8 -22.3359 2.00000
9 -21.0912 2.00000
10 -19.4443 2.00000
11 -18.6364 2.00000
12 -17.6925 2.00000
13 -17.6020 2.00000
14 -17.2118 2.00000
15 -16.2396 2.00000
16 -15.9742 2.00000
17 -15.2109 2.00000
18 -13.8548 2.00000
19 -13.5181 2.00000
20 -12.5714 2.00000
21 -12.3405 2.00000
22 -11.8410 2.00000
23 -11.5030 2.00000
24 -11.2389 2.00000
25 -11.2090 2.00000
26 -11.0213 2.00000
27 -10.8912 2.00000
28 -10.7352 2.00000
29 -10.4270 2.00000
30 -10.2140 2.00000
31 -9.9755 2.00000
32 -9.8888 2.00000
33 -9.6521 2.00000
34 -9.3920 2.00000
35 -9.2208 2.00000
36 -9.0544 2.00000
37 -8.9751 2.00000
38 -8.7567 2.00000
39 -8.4827 2.00000
40 -8.2569 2.00000
41 -8.1008 2.00000
42 -7.9188 2.00000
43 -7.7250 2.00000
44 -7.3698 2.00000
45 -7.1493 2.00000
46 -6.7330 2.00000
47 -6.4567 2.00000
48 -5.5510 2.00000
49 -4.2220 1.86989
50 -4.2022 1.77802
51 -4.1248 1.24862
52 -4.1077 1.10680
53 -3.6118 -0.00334
54 -1.3728 -0.00000
55 -0.8232 -0.00000
56 -0.5796 -0.00000
57 -0.3332 -0.00000
58 -0.0011 -0.00000
59 0.0686 -0.00000
60 0.1603 -0.00000
61 0.2359 -0.00000
62 0.3711 -0.00000
63 0.5092 -0.00000
64 0.5644 -0.00000
65 0.7007 -0.00000
66 0.7525 -0.00000
67 0.8006 -0.00000
68 0.8819 -0.00000
69 1.0138 -0.00000
70 1.0894 -0.00000
71 1.1848 -0.00000
72 1.2047 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-25.407 -0.022 0.023 -0.036 -0.003 7.767 0.010 -0.011
-0.022 -25.366 -0.027 -0.013 0.036 0.010 7.748 0.013
0.023 -0.027 -25.334 -0.002 -0.014 -0.011 0.013 7.732
-0.036 -0.013 -0.002 -25.341 -0.014 0.017 0.006 0.001
-0.003 0.036 -0.014 -0.014 -25.409 0.001 -0.017 0.007
7.767 0.010 -0.011 0.017 0.001 2.326 -0.004 0.003
0.010 7.748 0.013 0.006 -0.017 -0.004 2.334 -0.005
-0.011 0.013 7.732 0.001 0.007 0.003 -0.005 2.341
0.017 0.006 0.001 7.735 0.007 -0.008 -0.002 -0.002
0.001 -0.017 0.007 0.007 7.768 -0.000 0.008 -0.003
0.000 -0.003 0.003 -0.001 0.001 0.006 0.003 -0.004
0.002 0.009 -0.008 0.004 -0.002 -0.010 -0.007 0.007
-0.002 0.003 0.001 -0.000 0.002 0.001 0.004 -0.002
-0.000 -0.002 0.004 -0.001 0.000 0.001 0.004 0.002
-0.002 -0.000 0.001 0.003 -0.002 0.002 0.001 -0.002
-0.003 0.004 0.002 -0.001 0.004 0.002 0.007 -0.004
-0.001 -0.003 0.006 -0.001 0.000 0.001 0.007 0.004
-0.002 -0.001 0.003 0.005 -0.003 0.004 0.001 -0.004
total augmentation occupancy for first ion, spin component: 1
2.002 -0.000 -0.000 -0.000 -0.000 0.012 -0.003 0.003 -0.001 -0.003 0.002 -0.004 -0.003 -0.051 0.083 0.004
-0.000 2.002 -0.000 0.000 0.001 -0.003 0.010 -0.003 0.002 0.002 -0.005 -0.006 -0.067 0.007 -0.049 0.040
-0.000 -0.000 2.003 0.000 -0.000 0.003 -0.003 0.016 0.005 -0.002 0.004 0.006 -0.022 0.029 0.077 0.014
-0.000 0.000 0.000 2.003 -0.000 -0.001 0.002 0.005 0.013 0.000 -0.003 -0.001 -0.049 0.114 -0.019 0.029
-0.000 0.001 -0.000 -0.000 2.001 -0.003 0.002 -0.002 0.000 0.006 0.002 0.003 0.036 0.024 -0.018 -0.023
0.012 -0.003 0.003 -0.001 -0.003 0.065 -0.019 0.027 -0.004 -0.014 0.004 -0.011 -0.094 -0.160 0.338 0.034
-0.003 0.010 -0.003 0.002 0.002 -0.019 0.044 -0.020 0.001 0.003 -0.057 -0.001 -0.012 0.093 -0.131 0.005
0.003 -0.003 0.016 0.005 -0.002 0.027 -0.020 0.074 0.034 -0.007 0.040 0.004 -0.125 0.263 0.294 0.042
-0.001 0.002 0.005 0.013 0.000 -0.004 0.001 0.034 0.070 0.009 -0.019 0.005 -0.127 0.290 0.109 0.036
-0.003 0.002 -0.002 0.000 0.006 -0.014 0.003 -0.007 0.009 0.039 0.011 0.006 0.050 0.081 -0.128 -0.011
0.002 -0.005 0.004 -0.003 0.002 0.004 -0.057 0.040 -0.019 0.011 1.820 0.050 0.160 0.028 0.081 -0.117
-0.004 -0.006 0.006 -0.001 0.003 -0.011 -0.001 0.004 0.005 0.006 0.050 0.011 0.067 0.068 -0.020 -0.021
-0.003 -0.067 -0.022 -0.049 0.036 -0.094 -0.012 -0.125 -0.127 0.050 0.160 0.067 2.200 -0.522 -0.474 -0.594
-0.051 0.007 0.029 0.114 0.024 -0.160 0.093 0.263 0.290 0.081 0.028 0.068 -0.522 3.511 -0.017 0.167
0.083 -0.049 0.077 -0.019 -0.018 0.338 -0.131 0.294 0.109 -0.128 0.081 -0.020 -0.474 -0.017 2.990 0.223
0.004 0.040 0.014 0.029 -0.023 0.034 0.005 0.042 0.036 -0.011 -0.117 -0.021 -0.594 0.167 0.223 0.188
0.030 -0.004 -0.017 -0.068 -0.014 0.041 -0.027 -0.079 -0.087 -0.025 -0.067 -0.021 0.167 -1.042 -0.034 -0.056
-0.053 0.029 -0.049 0.012 0.013 -0.103 0.037 -0.091 -0.037 0.037 -0.010 0.008 0.224 -0.035 -0.907 -0.093
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 13.24078 13.24078 13.24078
Ewald 1014.87937 3993.29191 1975.58332 26.20616 -15.03031 -357.82205
Hartree 2461.12206 5416.47282 3381.87534 118.19269 15.29619 -291.07076
E(xc) -399.78762 -400.03877 -400.05705 -0.55883 -0.22924 -0.35195
Local -4593.93111-10531.21422 -6487.99037 -157.05597 -11.60110 634.78077
n-local -111.79197 -111.91453 -110.03992 -3.26212 -2.50526 -2.29328
augment 194.95168 193.74031 194.36964 -0.00924 0.95311 1.27389
Kinetic 1411.07494 1411.50923 1425.42207 15.44271 16.32066 17.90611
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.2418677 -14.9124630 -7.5961852 -1.0445915 3.2040454 2.4227293
in kB -4.8620113 -7.0792326 -3.6060550 -0.4958876 1.5210219 1.1501161
external PRESSURE = -5.1824330 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+03 0.179E+03 0.482E+02 -.233E+03 -.181E+03 -.528E+02 -.195E+01 0.203E+01 0.475E+01 -.663E-03 -.763E-03 0.303E-03
0.217E+01 -.580E+02 0.135E+03 -.159E+01 0.587E+02 -.135E+03 -.365E+00 -.701E+00 0.306E+00 -.411E-03 -.331E-03 0.349E-03
0.519E+02 -.257E+03 0.445E+02 -.525E+02 0.258E+03 -.436E+02 0.139E+00 -.910E+00 -.105E+01 -.295E-03 -.539E-03 0.473E-05
-.110E+03 -.216E+03 -.114E+03 0.111E+03 0.217E+03 0.114E+03 -.401E+00 -.480E+00 -.324E+00 -.332E-03 -.178E-03 0.572E-04
-.261E+03 -.471E+02 -.461E+02 0.262E+03 0.477E+02 0.467E+02 -.426E+00 -.542E+00 -.384E+00 -.245E-03 -.187E-03 0.709E-04
-.210E+03 0.361E+02 0.157E+03 0.211E+03 -.364E+02 -.157E+03 -.677E+00 -.180E+00 -.668E+00 -.594E-03 -.148E-03 0.760E-04
0.916E+02 -.398E+02 0.260E+03 -.921E+02 0.403E+02 -.260E+03 0.425E+00 -.420E+00 0.289E+00 0.183E-04 -.160E-03 0.556E-03
0.104E+03 -.365E+02 -.268E+03 -.106E+03 0.374E+02 0.271E+03 0.208E+01 -.422E+00 -.295E+01 0.155E-03 -.147E-03 -.165E-03
-.165E+03 0.161E+03 -.157E+03 0.167E+03 -.164E+03 0.158E+03 -.197E+01 0.280E+01 -.963E+00 -.401E-03 0.183E-03 0.806E-04
-.144E+03 0.843E+02 0.129E+03 0.148E+03 -.873E+02 -.132E+03 -.394E+01 0.438E+01 0.352E+01 -.487E-04 0.511E-03 0.716E-05
0.120E+03 0.174E+03 -.687E+02 -.122E+03 -.178E+03 0.686E+02 0.119E+01 0.653E+01 -.202E+01 0.934E-04 0.516E-03 0.170E-03
-.783E+01 -.814E+02 0.624E+02 0.871E+01 0.844E+02 -.663E+02 -.924E+00 -.312E+01 0.411E+01 -.369E-04 -.737E-04 0.291E-04
0.624E+02 -.728E+02 -.162E+02 -.670E+02 0.745E+02 0.181E+02 0.481E+01 -.177E+01 -.201E+01 -.238E-04 -.118E-03 0.176E-04
-.459E+02 -.869E+02 -.136E+02 0.483E+02 0.917E+02 0.136E+02 -.247E+01 -.493E+01 -.148E-02 0.735E-05 0.258E-04 0.166E-04
-.346E+01 -.377E+02 -.824E+02 0.176E+01 0.369E+02 0.874E+02 0.173E+01 0.755E+00 -.511E+01 -.782E-04 -.800E-04 0.604E-04
-.963E+02 -.301E+02 0.104E+02 0.101E+03 0.319E+02 -.116E+02 -.505E+01 -.183E+01 0.120E+01 0.496E-04 0.203E-04 -.270E-05
-.633E+02 0.268E+02 -.563E+02 0.639E+02 -.303E+02 0.604E+02 -.693E+00 0.347E+01 -.415E+01 -.786E-04 -.685E-04 0.727E-04
-.590E+02 0.610E+02 0.336E+02 0.602E+02 -.659E+02 -.341E+02 -.114E+01 0.521E+01 0.435E+00 -.955E-04 -.319E-04 0.245E-04
-.588E+02 -.263E+02 0.843E+02 0.606E+02 0.284E+02 -.887E+02 -.173E+01 -.217E+01 0.451E+01 -.473E-04 -.192E-04 -.619E-05
-.117E+02 -.442E+02 0.873E+02 0.137E+02 0.472E+02 -.909E+02 -.215E+01 -.312E+01 0.371E+01 -.123E-04 -.317E-04 0.295E-04
0.804E+02 -.297E+02 0.447E+02 -.855E+02 0.312E+02 -.442E+02 0.529E+01 -.152E+01 -.419E+00 -.235E-06 -.497E-04 0.870E-04
0.123E+02 0.475E+02 0.750E+02 -.122E+02 -.524E+02 -.770E+02 -.114E+00 0.503E+01 0.198E+01 -.190E-04 -.297E-04 0.739E-04
0.950E+02 0.120E+02 -.638E+02 -.951E+02 -.117E+02 0.637E+02 0.264E+01 0.160E+01 -.322E+01 0.128E-03 0.140E-04 -.616E-04
0.102E+02 -.904E+01 0.188E+01 -.102E+02 0.903E+01 -.188E+01 -.988E-02 -.801E-02 0.339E-02 -.901E-05 -.306E-04 0.217E-04
0.859E+02 -.305E+01 0.598E+02 -.899E+02 0.479E+01 -.631E+02 0.548E+01 -.241E+01 0.285E+01 0.284E-04 0.105E-03 0.866E-04
0.530E+02 -.594E+02 -.457E+02 -.560E+02 0.636E+02 0.448E+02 0.314E+01 -.441E+01 0.867E+00 0.326E-04 -.544E-04 -.192E-04
0.565E+02 0.475E+02 -.609E+02 -.598E+02 -.518E+02 0.624E+02 0.323E+01 0.416E+01 -.144E+01 0.783E-04 0.316E-04 -.255E-04
-.236E+02 -.209E+02 -.901E+02 0.266E+02 0.220E+02 0.943E+02 -.303E+01 -.119E+01 -.431E+01 -.133E-05 -.396E-04 -.274E-05
-.649E+02 0.995E+01 -.748E+02 0.683E+02 -.897E+01 0.790E+02 -.334E+01 -.100E+01 -.420E+01 -.772E-04 0.930E-05 0.464E-04
-.739E+02 0.392E+02 0.126E+02 0.772E+02 -.402E+02 -.171E+02 -.329E+01 0.971E+00 0.441E+01 -.975E-04 0.124E-04 0.329E-04
0.851E+01 0.798E+02 -.473E+02 -.111E+02 -.845E+02 0.484E+02 0.268E+01 0.458E+01 -.113E+01 -.359E-04 0.521E-04 0.145E-04
-.467E+02 -.132E+02 0.607E+02 0.482E+02 0.157E+02 -.629E+02 -.208E+01 -.362E+01 0.262E+01 -.355E-04 0.454E-04 0.163E-04
-.694E+02 0.350E+02 -.299E+02 0.718E+02 -.360E+02 0.326E+02 -.325E+01 0.134E+01 -.360E+01 0.221E-04 0.690E-04 0.855E-04
-.205E+02 0.216E+02 0.531E+02 0.204E+02 -.249E+02 -.548E+02 -.232E+00 0.222E+01 0.188E+01 0.309E-05 0.178E-03 -.421E-04
0.299E+02 0.688E+02 0.245E+02 -.296E+02 -.723E+02 -.275E+02 -.343E+00 0.410E+01 0.349E+01 -.301E-04 0.398E-04 0.733E-05
0.800E+02 0.194E+02 -.264E+02 -.847E+02 -.184E+02 0.282E+02 0.505E+01 -.147E+01 -.163E+01 0.113E-04 0.127E-03 0.328E-04
-.231E+02 0.485E+02 -.620E+02 0.275E+02 -.497E+02 0.672E+02 -.411E+01 0.112E+01 -.440E+01 0.574E-04 0.888E-04 0.974E-04
0.428E+03 -.215E+03 -.356E+02 -.431E+03 0.239E+03 0.169E+02 0.319E+00 -.257E+02 0.220E+02 0.281E-03 -.457E-03 0.141E-03
-.602E+02 0.212E+03 0.109E+03 0.610E+02 -.222E+03 -.109E+03 -.763E+00 0.107E+02 -.463E+00 0.128E-03 0.312E-04 -.812E-04
-.807E+02 -.285E+02 -.222E+03 0.879E+02 0.439E+02 0.212E+03 -.704E+01 -.156E+02 0.937E+01 -.371E-03 -.912E-04 -.967E-04
0.110E+03 0.738E+02 0.706E+02 -.108E+03 -.673E+02 -.591E+02 -.342E+01 -.850E+01 -.102E+02 -.327E-03 0.907E-03 0.452E-03
-----------------------------------------------------------------------------------------------
0.167E+02 0.250E+02 -.177E+02 -.711E-13 0.853E-13 -.121E-12 -.167E+02 -.250E+02 0.177E+02 -.327E-02 -.664E-03 0.262E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.72496 7.73784 8.22945 -0.265517 0.104784 0.081105
8.74561 9.08828 6.74487 0.212160 0.073150 0.266597
8.76819 10.51657 7.31124 -0.478346 0.168366 -0.204772
9.93283 10.57707 8.30049 0.084842 0.090854 0.302930
10.89460 9.43142 7.88584 0.266467 0.057114 0.143914
10.23692 8.75858 6.67812 0.089020 -0.432916 -0.487159
7.96615 8.92281 5.46112 -0.093034 0.026278 -0.381296
7.64664 7.82797 11.27622 -0.093172 0.498438 0.139480
9.39301 6.43602 10.35466 0.002435 0.071919 0.179985
9.03127 4.75015 6.52576 0.578508 1.371892 0.380765
7.21509 3.77246 7.90021 -0.280721 2.131015 -2.092353
8.97689 11.16530 6.42703 -0.047579 -0.083582 0.186838
7.79966 10.86285 7.72127 0.204925 -0.087398 -0.075832
10.42665 11.56282 8.29070 -0.081572 -0.109570 -0.014868
9.57323 10.41430 9.33282 0.041531 0.036816 -0.126558
11.90388 9.80055 7.63639 -0.127881 -0.057414 0.037823
11.02072 8.71902 8.71842 -0.011529 0.030470 -0.063234
10.45750 7.67477 6.59635 0.013392 0.280124 -0.023675
10.59339 9.22281 5.73189 0.076164 -0.076710 0.125715
8.42708 9.57764 4.69023 -0.117133 -0.123555 0.062977
6.90767 9.22127 5.55921 0.135006 -0.014491 0.032285
7.99473 7.88776 5.07753 0.026925 0.101822 -0.015315
5.41654 8.40777 9.32581 2.514880 1.864753 -3.408879
2.31989 11.22943 7.52266 -0.004968 -0.013013 0.005924
6.89633 5.46643 6.59867 1.520801 -0.666728 -0.442399
7.00639 8.71337 11.08561 0.154949 -0.219977 0.043857
6.99863 6.98014 11.55511 -0.076045 -0.164108 0.063845
8.27808 8.06258 12.15812 -0.068561 -0.039204 -0.070517
10.06194 6.64578 11.21084 -0.019319 -0.025100 -0.017542
10.02155 6.25934 9.47215 0.064266 -0.032205 -0.067885
8.84026 5.50530 10.58245 0.066342 -0.098172 0.034553
9.49210 5.60758 5.91995 -0.615064 -1.092976 0.424850
9.75176 4.47856 7.37354 -0.886828 0.348252 -0.920707
9.05590 3.69955 5.88858 -0.331423 -1.070560 0.191317
7.25129 2.91748 7.15831 0.007768 0.681337 0.491658
6.20296 4.07466 8.23343 0.332077 -0.445138 0.171325
7.92772 3.59653 8.68080 0.317285 -0.122242 0.733060
6.05446 8.85705 8.48884 -2.552003 -2.019288 3.385544
8.99371 2.26375 6.01118 0.045746 1.205257 -0.284788
8.50185 7.56700 10.13772 0.130215 -0.161342 -0.073899
7.74419 5.09328 7.09838 -0.735014 -1.986950 1.285335
-----------------------------------------------------------------------------------
total drift: 0.016992 -0.006714 -0.011221
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -209.3830038161 eV
energy without entropy= -209.2508792562 energy(sigma->0) = -209.33896230
d Force = 0.2400469E+01[ 0.121E+01, 0.360E+01] d Energy = 0.2534379E+01-0.134E+00
d Force =-0.9704035E+01[-0.106E+02,-0.879E+01] d Ewald =-0.9127830E+01-0.576E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.358E+01 g(Stress)= 0.000E+00
retain information from N= 4 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 18.2715
eigenvalue spectrum of G is 71.5730 0.9788 0.0962 0.4381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 1) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.4039653E+00 (-0.1702756E+01)
number of electron 102.0000012 magnetization
augmentation part 10.4797169 magnetization
free energy = -0.209786959311E+03 energy without entropy= -0.209689116175E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 2) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.8850045E+00 (-0.9802223E+00)
number of electron 102.0000047 magnetization
augmentation part 10.1128474 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1000
0.1000
free energy = -0.210671963785E+03 energy without entropy= -0.210589816114E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 3) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.9190710E+00 (-0.4954416E+00)
number of electron 102.0000018 magnetization
augmentation part 10.4839291 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3892
0.6943 0.0841
free energy = -0.209752892834E+03 energy without entropy= -0.209631471115E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 4) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.6610924E-01 (-0.8856223E-02)
number of electron 102.0000019 magnetization
augmentation part 10.4151484 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3240
0.7399 0.0807 0.1514
free energy = -0.209819002075E+03 energy without entropy= -0.209693331547E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 5) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1105163E-01 (-0.2046452E-02)
number of electron 102.0000019 magnetization
augmentation part 10.4569817 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5908
1.3995 0.7680 0.0790 0.1168
free energy = -0.209807950445E+03 energy without entropy= -0.209680327612E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 6) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1723396E-02 (-0.8609056E-03)
number of electron 102.0000019 magnetization
augmentation part 10.4556786 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7661
2.1380 0.8571 0.6367 0.0791 0.1194
free energy = -0.209809673841E+03 energy without entropy= -0.209682110474E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 7) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.5242832E-03 (-0.3434715E-03)
number of electron 102.0000019 magnetization
augmentation part 10.4624676 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7561
2.2479 0.7960 0.7960 0.4983 0.0791 0.1191
free energy = -0.209810198124E+03 energy without entropy= -0.209686018317E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 8) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.5118340E-03 (-0.2032125E-03)
number of electron 102.0000019 magnetization
augmentation part 10.4581625 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8273
2.2498 1.0953 1.0953 0.6614 0.0791 0.1191 0.4911
free energy = -0.209809686290E+03 energy without entropy= -0.209683617129E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 9) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.9965455E-04 (-0.1165684E-03)
number of electron 102.0000019 magnetization
augmentation part 10.4540630 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8084
2.2624 1.0087 1.0087 0.0791 0.1191 0.8332 0.6702 0.4856
free energy = -0.209809785945E+03 energy without entropy= -0.209682150747E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 10) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.3871519E-04 (-0.1064329E-04)
number of electron 102.0000019 magnetization
augmentation part 10.4551959 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8764
2.3770 1.2082 1.2082 0.9037 0.9037 0.0791 0.1191 0.6101 0.4784
free energy = -0.209809824660E+03 energy without entropy= -0.209682594071E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 11) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2939344E-04 (-0.1410867E-05)
number of electron 102.0000019 magnetization
augmentation part 10.4553865 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9318
2.6052 1.6278 1.3078 0.8779 0.8779 0.0791 0.1191 0.7236 0.6217 0.4781
free energy = -0.209809854054E+03 energy without entropy= -0.209682728559E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 12) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.2227534E-04 (-0.4672183E-06)
number of electron 102.0000019 magnetization
augmentation part 10.4550955 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9547
2.6038 1.9537 0.0791 0.1191 1.1280 1.1280 0.8576 0.8576 0.4776 0.6488
0.6488
free energy = -0.209809876329E+03 energy without entropy= -0.209682575517E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 13) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.2248057E-04 (-0.2135039E-06)
number of electron 102.0000019 magnetization
augmentation part 10.4551568 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9868
2.6025 2.0008 1.3600 1.3600 0.0791 0.1191 0.8396 0.8396 0.8715 0.4774
0.6228 0.6687
free energy = -0.209809898810E+03 energy without entropy= -0.209682628960E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 14) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.2773722E-04 (-0.1742265E-06)
number of electron 102.0000019 magnetization
augmentation part 10.4552200 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9971
2.6558 2.0612 1.8004 0.0791 0.1191 1.1202 1.1202 0.8324 0.8324 0.6554
0.6554 0.4777 0.5529
free energy = -0.209809926547E+03 energy without entropy= -0.209682693977E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 15) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.1750273E-04 (-0.1114670E-06)
number of electron 102.0000019 magnetization
augmentation part 10.4551704 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0770
3.2660 2.4811 1.7355 0.0791 0.1191 1.1619 1.1619 1.0990 0.8584 0.8584
0.6615 0.6442 0.4769 0.4753
free energy = -0.209809944049E+03 energy without entropy= -0.209682693681E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 16) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.2015699E-04 (-0.1447646E-06)
number of electron 102.0000019 magnetization
augmentation part 10.4551741 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1762
4.1329 2.5912 1.7224 1.7224 0.0791 0.1191 1.1628 1.1628 1.0108 0.8395
0.8395 0.6753 0.6299 0.4764 0.4792
free energy = -0.209809964206E+03 energy without entropy= -0.209682704222E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 17) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.1157849E-04 (-0.1008003E-06)
number of electron 102.0000019 magnetization
augmentation part 10.4552510 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2625
5.2399 2.6289 2.1384 1.6334 0.0791 0.1191 1.2595 1.1354 1.1354 0.8377
0.8377 0.8926 0.6815 0.6258 0.4788 0.4762
free energy = -0.209809975785E+03 energy without entropy= -0.209682745072E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 18) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.5835804E-05 (-0.4582097E-07)
number of electron 102.0000019 magnetization
augmentation part 10.4552510 magnetization
free energy = -0.209809981621E+03 energy without entropy= -0.209682742920E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.6991 0.5201 0.7215 0.7089
(the norm of the test charge is 1.0000)
1-111.3527 2 -59.4149 3 -58.5249 4 -58.2649 5 -58.3522
6 -58.6896 7 -58.6435 8 -59.2637 9 -59.3405 10 -59.5976
11 -59.2577 12 -41.6891 13 -41.6225 14 -41.3844 15 -41.3811
16 -41.4730 17 -41.4996 18 -42.0158 19 -41.8094 20 -41.9019
21 -41.8372 22 -42.0248 23 -43.0868 24 -39.1204 25 -44.4339
26 -42.1171 27 -41.8884 28 -42.0334 29 -42.0354 30 -42.2411
31 -41.9497 32 -42.1957 33 -42.0398 34 -40.7943 35 -41.5178
36 -42.0040 37 -41.8804 38 -79.9706 39 -77.8260 40 -73.5501
41 -74.8542
E-fermi : -4.0864 XC(G=0): -1.4175 alpha+bet : -0.7126
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.1011 2.00000
2 -25.8863 2.00000
3 -25.7945 2.00000
4 -25.7576 2.00000
5 -25.7035 2.00000
6 -23.0478 2.00000
7 -22.8684 2.00000
8 -22.3207 2.00000
9 -21.0160 2.00000
10 -19.5064 2.00000
11 -18.5619 2.00000
12 -17.6912 2.00000
13 -17.5963 2.00000
14 -17.3428 2.00000
15 -16.2603 2.00000
16 -16.0275 2.00000
17 -15.2116 2.00000
18 -13.8889 2.00000
19 -13.5282 2.00000
20 -12.6554 2.00000
21 -12.4724 2.00000
22 -11.8502 2.00000
23 -11.4392 2.00000
24 -11.2312 2.00000
25 -11.1875 2.00000
26 -11.0680 2.00000
27 -11.0433 2.00000
28 -10.9037 2.00000
29 -10.4476 2.00000
30 -10.2439 2.00000
31 -9.9365 2.00000
32 -9.7484 2.00000
33 -9.6361 2.00000
34 -9.3735 2.00000
35 -9.2716 2.00000
36 -9.1124 2.00000
37 -9.0764 2.00000
38 -8.9975 2.00000
39 -8.3396 2.00000
40 -8.2961 2.00000
41 -8.1142 2.00000
42 -7.8942 2.00000
43 -7.7310 2.00000
44 -7.4388 2.00000
45 -7.1599 2.00000
46 -6.7598 2.00000
47 -6.4872 2.00000
48 -5.5435 2.00000
49 -4.2186 1.89116
50 -4.1973 1.79710
51 -4.1158 1.24602
52 -4.0947 1.07014
53 -3.6164 -0.00441
54 -1.3060 -0.00000
55 -0.7787 -0.00000
56 -0.5704 -0.00000
57 -0.3236 -0.00000
58 0.0273 -0.00000
59 0.0997 -0.00000
60 0.1949 -0.00000
61 0.2448 -0.00000
62 0.4005 -0.00000
63 0.5178 -0.00000
64 0.6184 -0.00000
65 0.7127 -0.00000
66 0.7851 -0.00000
67 0.8337 -0.00000
68 0.9051 -0.00000
69 1.0274 -0.00000
70 1.1003 -0.00000
71 1.2136 -0.00000
72 1.2283 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-25.380 -0.021 0.022 -0.035 -0.002 7.753 0.010 -0.011
-0.021 -25.344 -0.027 -0.012 0.036 0.010 7.736 0.012
0.022 -0.027 -25.310 -0.002 -0.016 -0.011 0.012 7.720
-0.035 -0.012 -0.002 -25.314 -0.014 0.017 0.006 0.001
-0.002 0.036 -0.016 -0.014 -25.383 0.001 -0.017 0.008
7.753 0.010 -0.011 0.017 0.001 2.333 -0.004 0.003
0.010 7.736 0.012 0.006 -0.017 -0.004 2.340 -0.005
-0.011 0.012 7.720 0.001 0.008 0.003 -0.005 2.347
0.017 0.006 0.001 7.721 0.007 -0.008 -0.002 -0.002
0.001 -0.017 0.008 0.007 7.754 -0.000 0.008 -0.003
0.000 -0.003 0.003 -0.001 0.001 0.006 0.004 -0.004
0.002 0.009 -0.007 0.004 -0.003 -0.009 -0.008 0.007
-0.002 0.003 0.001 -0.000 0.001 0.001 0.004 -0.002
-0.000 -0.001 0.004 -0.001 0.000 0.001 0.004 0.002
-0.001 -0.000 0.001 0.003 -0.002 0.002 0.001 -0.002
-0.003 0.004 0.001 -0.001 0.003 0.002 0.007 -0.004
-0.001 -0.002 0.006 -0.001 0.000 0.001 0.007 0.004
-0.001 -0.001 0.003 0.005 -0.003 0.004 0.001 -0.004
total augmentation occupancy for first ion, spin component: 1
2.002 -0.000 -0.000 -0.000 -0.000 0.012 -0.003 0.003 -0.001 -0.003 0.002 -0.004 -0.005 -0.052 0.079 0.005
-0.000 2.002 -0.000 0.000 0.000 -0.003 0.010 -0.003 0.001 0.002 -0.004 -0.006 -0.067 -0.000 -0.050 0.040
-0.000 -0.000 2.003 0.000 -0.000 0.003 -0.003 0.016 0.005 -0.002 0.004 0.006 -0.020 0.026 0.079 0.013
-0.000 0.000 0.000 2.003 -0.000 -0.001 0.001 0.005 0.013 0.000 -0.003 -0.001 -0.051 0.114 -0.019 0.030
-0.000 0.000 -0.000 -0.000 2.001 -0.003 0.002 -0.002 0.000 0.006 0.002 0.004 0.043 0.024 -0.020 -0.027
0.012 -0.003 0.003 -0.001 -0.003 0.067 -0.019 0.028 -0.003 -0.014 0.003 -0.011 -0.100 -0.165 0.345 0.037
-0.003 0.010 -0.003 0.001 0.002 -0.019 0.044 -0.020 0.000 0.003 -0.055 -0.001 -0.006 0.092 -0.134 0.003
0.003 -0.003 0.016 0.005 -0.002 0.028 -0.020 0.074 0.034 -0.007 0.038 0.003 -0.130 0.260 0.299 0.043
-0.001 0.001 0.005 0.013 0.000 -0.003 0.000 0.034 0.071 0.009 -0.020 0.005 -0.131 0.291 0.115 0.037
-0.003 0.002 -0.002 0.000 0.006 -0.014 0.003 -0.007 0.009 0.040 0.013 0.007 0.051 0.082 -0.134 -0.011
0.002 -0.004 0.004 -0.003 0.002 0.003 -0.055 0.038 -0.020 0.013 1.822 0.051 0.153 0.028 0.072 -0.115
-0.004 -0.006 0.006 -0.001 0.004 -0.011 -0.001 0.003 0.005 0.007 0.051 0.011 0.069 0.069 -0.022 -0.021
-0.005 -0.067 -0.020 -0.051 0.043 -0.100 -0.006 -0.130 -0.131 0.051 0.153 0.069 2.213 -0.514 -0.502 -0.597
-0.052 -0.000 0.026 0.114 0.024 -0.165 0.092 0.260 0.291 0.082 0.028 0.069 -0.514 3.506 -0.023 0.166
0.079 -0.050 0.079 -0.019 -0.020 0.345 -0.134 0.299 0.115 -0.134 0.072 -0.022 -0.502 -0.023 3.062 0.236
0.005 0.040 0.013 0.030 -0.027 0.037 0.003 0.043 0.037 -0.011 -0.115 -0.021 -0.597 0.166 0.236 0.189
0.030 -0.000 -0.015 -0.068 -0.014 0.042 -0.027 -0.079 -0.087 -0.025 -0.068 -0.021 0.166 -1.041 -0.031 -0.055
-0.050 0.030 -0.050 0.012 0.014 -0.107 0.038 -0.094 -0.039 0.039 -0.007 0.009 0.236 -0.033 -0.935 -0.097
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 13.24078 13.24078 13.24078
Ewald 1024.82175 3999.48842 1970.29944 26.86848 -19.34023 -368.08409
Hartree 2473.12995 5413.66147 3381.90465 117.12165 19.70635 -292.88752
E(xc) -400.25214 -400.46337 -400.52232 -0.53890 -0.27639 -0.37888
Local -4617.26252-10531.59474 -6483.39318 -156.35183 -13.35696 645.13291
n-local -112.57175 -112.96404 -111.31038 -3.38454 -2.03687 -2.21724
augment 195.01290 193.66904 194.49970 0.03247 0.85096 1.29419
Kinetic 1414.10491 1412.65599 1428.37885 15.09848 16.70395 18.96039
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.7761132 -12.3064587 -6.9024569 -1.1541940 2.2508109 1.8197538
in kB -4.6409087 -5.8421123 -3.2767289 -0.5479181 1.0685032 0.8638721
external PRESSURE = -4.5865833 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+03 0.177E+03 0.507E+02 -.232E+03 -.180E+03 -.555E+02 -.186E+01 0.253E+01 0.489E+01 -.122E-03 0.100E-03 0.460E-03
0.176E+01 -.575E+02 0.135E+03 -.137E+01 0.581E+02 -.135E+03 -.499E+00 -.742E+00 0.400E-01 0.103E-04 0.801E-04 0.109E-03
0.510E+02 -.256E+03 0.443E+02 -.513E+02 0.257E+03 -.433E+02 0.484E+00 -.108E+01 -.877E+00 0.616E-04 0.604E-04 0.950E-04
-.109E+03 -.215E+03 -.112E+03 0.109E+03 0.215E+03 0.113E+03 -.437E+00 -.523E+00 -.513E+00 0.134E-03 -.525E-04 0.103E-03
-.259E+03 -.469E+02 -.448E+02 0.260E+03 0.474E+02 0.451E+02 -.574E+00 -.591E+00 -.445E+00 0.509E-04 0.122E-03 0.170E-03
-.210E+03 0.356E+02 0.156E+03 0.210E+03 -.355E+02 -.156E+03 -.721E+00 0.144E+00 -.341E+00 0.117E-03 0.144E-03 0.109E-03
0.904E+02 -.396E+02 0.257E+03 -.908E+02 0.401E+02 -.258E+03 0.488E+00 -.447E+00 0.520E+00 -.600E-04 0.137E-03 -.125E-03
0.102E+03 -.370E+02 -.267E+03 -.105E+03 0.376E+02 0.270E+03 0.210E+01 -.884E+00 -.296E+01 0.517E-04 0.305E-04 -.460E-05
-.165E+03 0.161E+03 -.158E+03 0.167E+03 -.164E+03 0.159E+03 -.196E+01 0.275E+01 -.112E+01 -.485E-04 0.797E-04 0.482E-04
-.145E+03 0.817E+02 0.129E+03 0.149E+03 -.846E+02 -.132E+03 -.438E+01 0.377E+01 0.303E+01 0.210E-03 -.224E-04 0.404E-04
0.124E+03 0.179E+03 -.711E+02 -.125E+03 -.184E+03 0.723E+02 0.154E+01 0.679E+01 -.881E+00 -.129E-03 0.102E-04 0.204E-03
-.833E+01 -.815E+02 0.626E+02 0.931E+01 0.848E+02 -.667E+02 -.101E+01 -.319E+01 0.420E+01 0.430E-05 -.140E-06 -.263E-05
0.628E+02 -.729E+02 -.167E+02 -.679E+02 0.748E+02 0.189E+02 0.496E+01 -.182E+01 -.214E+01 -.113E-04 0.558E-05 0.168E-04
-.459E+02 -.871E+02 -.132E+02 0.484E+02 0.922E+02 0.132E+02 -.249E+01 -.501E+01 0.415E-01 -.115E-04 -.665E-04 0.102E-04
-.319E+01 -.375E+02 -.825E+02 0.137E+01 0.367E+02 0.878E+02 0.179E+01 0.788E+00 -.521E+01 0.246E-04 -.993E-05 -.247E-04
-.965E+02 -.302E+02 0.107E+02 0.102E+03 0.321E+02 -.120E+02 -.515E+01 -.187E+01 0.125E+01 -.455E-04 -.586E-05 0.297E-04
-.630E+02 0.270E+02 -.562E+02 0.636E+02 -.306E+02 0.604E+02 -.664E+00 0.352E+01 -.419E+01 -.105E-04 0.473E-04 -.444E-05
-.591E+02 0.617E+02 0.333E+02 0.604E+02 -.672E+02 -.338E+02 -.120E+01 0.544E+01 0.395E+00 0.229E-04 0.271E-04 0.166E-04
-.589E+02 -.269E+02 0.843E+02 0.608E+02 0.292E+02 -.890E+02 -.178E+01 -.229E+01 0.459E+01 0.181E-04 0.259E-04 -.157E-04
-.121E+02 -.445E+02 0.874E+02 0.143E+02 0.478E+02 -.913E+02 -.224E+01 -.322E+01 0.378E+01 0.184E-05 0.269E-04 -.435E-04
0.805E+02 -.298E+02 0.442E+02 -.859E+02 0.314E+02 -.437E+02 0.536E+01 -.154E+01 -.491E+00 -.141E-04 0.289E-04 -.112E-04
0.121E+02 0.478E+02 0.747E+02 -.120E+02 -.530E+02 -.767E+02 -.137E+00 0.512E+01 0.196E+01 -.453E-05 0.324E-04 -.295E-04
0.968E+02 0.123E+02 -.655E+02 -.973E+02 -.123E+02 0.658E+02 0.286E+01 0.172E+01 -.349E+01 0.263E-04 0.272E-04 -.534E-05
0.102E+02 -.905E+01 0.189E+01 -.102E+02 0.904E+01 -.188E+01 -.961E-02 -.808E-02 0.339E-02 0.223E-04 0.147E-04 0.355E-04
0.853E+02 -.520E+01 0.621E+02 -.897E+02 0.742E+01 -.658E+02 0.557E+01 -.267E+01 0.318E+01 -.839E-04 0.484E-04 0.162E-04
0.535E+02 -.598E+02 -.455E+02 -.568E+02 0.644E+02 0.446E+02 0.330E+01 -.456E+01 0.928E+00 0.125E-04 0.312E-05 0.108E-04
0.560E+02 0.474E+02 -.605E+02 -.590E+02 -.514E+02 0.619E+02 0.310E+01 0.408E+01 -.137E+01 0.291E-04 0.330E-04 -.148E-04
-.239E+02 -.205E+02 -.903E+02 0.270E+02 0.217E+02 0.947E+02 -.310E+01 -.114E+01 -.438E+01 -.923E-07 0.114E-04 -.724E-05
-.651E+02 0.999E+01 -.749E+02 0.685E+02 -.898E+01 0.792E+02 -.338E+01 -.100E+01 -.424E+01 -.307E-04 0.211E-04 -.230E-04
-.737E+02 0.391E+02 0.125E+02 0.769E+02 -.401E+02 -.168E+02 -.324E+01 0.963E+00 0.435E+01 -.274E-04 0.324E-04 0.432E-04
0.841E+01 0.798E+02 -.471E+02 -.110E+02 -.844E+02 0.483E+02 0.266E+01 0.457E+01 -.110E+01 0.470E-05 0.537E-04 -.120E-04
-.467E+02 -.137E+02 0.618E+02 0.484E+02 0.167E+02 -.644E+02 -.217E+01 -.373E+01 0.286E+01 0.185E-04 -.206E-04 0.919E-05
-.710E+02 0.355E+02 -.306E+02 0.742E+02 -.370E+02 0.343E+02 -.359E+01 0.154E+01 -.393E+01 -.948E-05 0.253E-04 0.310E-06
-.204E+02 0.184E+02 0.524E+02 0.203E+02 -.214E+02 -.539E+02 -.190E+00 0.170E+01 0.170E+01 0.412E-04 0.111E-03 0.671E-07
0.300E+02 0.718E+02 0.239E+02 -.296E+02 -.763E+02 -.276E+02 -.348E+00 0.460E+01 0.357E+01 -.425E-04 0.763E-04 0.932E-04
0.796E+02 0.207E+02 -.282E+02 -.839E+02 -.199E+02 0.299E+02 0.486E+01 -.126E+01 -.183E+01 0.701E-04 0.126E-04 -.321E-05
-.210E+02 0.490E+02 -.619E+02 0.241E+02 -.500E+02 0.657E+02 -.350E+01 0.110E+01 -.403E+01 -.471E-04 0.399E-04 -.113E-04
0.429E+03 -.216E+03 -.354E+02 -.431E+03 0.240E+03 0.159E+02 -.264E-01 -.259E+02 0.226E+02 0.208E-04 0.233E-04 0.117E-03
-.612E+02 0.215E+03 0.111E+03 0.620E+02 -.226E+03 -.111E+03 -.693E+00 0.122E+02 -.566E+00 0.174E-03 0.110E-03 -.170E-03
-.808E+02 -.278E+02 -.222E+03 0.876E+02 0.432E+02 0.213E+03 -.684E+01 -.153E+02 0.948E+01 0.706E-04 -.725E-06 0.709E-04
0.108E+03 0.682E+02 0.694E+02 -.105E+03 -.611E+02 -.585E+02 -.327E+01 -.871E+01 -.101E+02 -.141E-03 -.274E-04 0.396E-03
-----------------------------------------------------------------------------------------------
0.164E+02 0.242E+02 -.192E+02 -.512E-12 -.853E-13 0.128E-12 -.164E+02 -.242E+02 0.192E+02 0.358E-03 0.140E-02 0.170E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.71745 7.74064 8.23209 -0.168814 0.054138 0.061015
8.75053 9.09083 6.75185 -0.102420 -0.088524 -0.238002
8.75801 10.52034 7.30606 0.264227 -0.140931 0.135833
9.93514 10.57905 8.30692 -0.097838 -0.075581 -0.190417
10.90017 9.43277 7.88909 -0.153246 -0.056667 -0.109579
10.23866 8.74964 6.66773 -0.002350 0.254620 0.189380
7.96300 8.92318 5.45133 0.130367 0.002438 0.243998
7.64496 7.83859 11.27936 0.051347 -0.292178 -0.023043
9.39297 6.43776 10.35823 0.041761 -0.093642 -0.050628
9.03526 4.76302 6.54225 -0.318474 0.934655 -0.019444
7.21857 3.79469 7.85982 0.129449 2.015238 0.310099
8.97600 11.16320 6.43092 -0.030770 0.065690 -0.001119
7.80402 10.86109 7.71976 -0.149400 0.023615 0.038367
10.42503 11.56048 8.29037 -0.002862 0.041105 0.006665
9.57407 10.41491 9.33026 -0.023769 0.011404 0.083007
11.90100 9.79932 7.63709 0.096969 0.029815 0.001202
11.02042 8.71974 8.71719 0.021273 -0.036342 0.012472
10.45752 7.68055 6.59623 0.082109 -0.158120 -0.075493
10.59406 9.22121 5.73501 0.147351 -0.012057 -0.094388
8.42473 9.57485 4.69245 -0.017776 0.028705 -0.134082
6.91092 9.22073 5.55980 -0.024069 0.022222 0.008930
7.99516 7.89038 5.07783 0.017314 -0.039870 -0.090871
5.42247 8.41318 9.31625 2.339279 1.710545 -3.162003
2.31980 11.22924 7.52274 -0.004517 -0.013143 0.005851
6.92163 5.45518 6.59464 1.116957 -0.445724 -0.553337
7.00948 8.70875 11.08649 -0.066879 0.128438 -0.030120
6.99680 6.97659 11.55629 0.074311 0.096618 0.008007
8.27663 8.06167 12.15646 0.015196 0.029907 0.053434
10.06142 6.64526 11.21020 0.046597 0.003144 0.076609
10.02273 6.25880 9.47075 -0.005773 -0.011694 0.059524
8.84122 5.50371 10.58293 0.083184 -0.060078 0.041950
9.48349 5.59504 5.92398 -0.538182 -0.746684 0.267961
9.73707 4.48505 7.35583 -0.316995 0.130594 -0.234029
9.05108 3.68410 5.89209 -0.256220 -1.230999 0.218104
7.25113 2.93466 7.17202 0.008972 0.076665 -0.175710
6.20289 4.07106 8.23806 0.553466 -0.435436 -0.092237
7.93154 3.59480 8.69160 -0.464834 0.089250 -0.292937
6.05137 8.84760 8.49707 -2.472370 -1.760413 3.160998
8.99434 2.28247 6.00666 0.071471 1.506771 -0.295926
8.50474 7.56382 10.13543 -0.082387 0.055005 0.116987
7.73473 5.06589 7.11081 0.008344 -1.612497 0.762972
-----------------------------------------------------------------------------------
total drift: 0.009443 -0.005154 -0.006367
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -209.8099816208 eV
energy without entropy= -209.6827429201 energy(sigma->0) = -209.76756872
d Force = 0.4249728E+00[ 0.283E+00, 0.567E+00] d Energy = 0.4269778E+00-0.201E-02
d Force =-0.1086079E+02[-0.113E+02,-0.104E+02] d Ewald =-0.1085503E+02-0.576E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.263E+01 g(Stress)= 0.000E+00
retain information from N= 5 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 33.1241
eigenvalue spectrum of G is163.7188 0.9764 0.4142 0.4142 0.0969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.3531082E+00 (-0.1490704E+01)
number of electron 101.9999979 magnetization
augmentation part 10.4999307 magnetization
free energy = -0.210163083957E+03 energy without entropy= -0.210093559610E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 2) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1554200E+01 (-0.1845656E+01)
number of electron 102.0000030 magnetization
augmentation part 10.0597427 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1184
0.1184
free energy = -0.211717284093E+03 energy without entropy= -0.211594049204E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 3) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1648184E+01 (-0.7819225E+00)
number of electron 101.9999986 magnetization
augmentation part 10.4807328 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4344
0.7635 0.1052
free energy = -0.210069100241E+03 energy without entropy= -0.209964273872E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 4) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1253817E+00 (-0.5128796E-01)
number of electron 101.9999986 magnetization
augmentation part 10.5373400 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3483
0.7990 0.1229 0.1229
free energy = -0.210194481910E+03 energy without entropy= -0.210123550794E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 5) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2313741E-01 (-0.6772175E-01)
number of electron 101.9999990 magnetization
augmentation part 10.4308130 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5099
0.9204 0.9204 0.0993 0.0993
free energy = -0.210171344504E+03 energy without entropy= -0.210052492313E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 6) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.6585261E-02 (-0.1748234E-02)
number of electron 101.9999988 magnetization
augmentation part 10.4688027 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7368
2.0250 0.7309 0.7309 0.0987 0.0987
free energy = -0.210164759243E+03 energy without entropy= -0.210048829472E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 7) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1809512E-02 (-0.4102831E-03)
number of electron 101.9999988 magnetization
augmentation part 10.4732305 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7547
2.1320 0.7729 0.7729 0.6529 0.0987 0.0987
free energy = -0.210166568755E+03 energy without entropy= -0.210050533526E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 8) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.4334076E-03 (-0.1794473E-03)
number of electron 101.9999988 magnetization
augmentation part 10.4696729 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7958
2.1011 1.1002 0.8006 0.8006 0.5708 0.0987 0.0987
free energy = -0.210166135347E+03 energy without entropy= -0.210049184002E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 9) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.3626538E-04 (-0.3874373E-04)
number of electron 101.9999988 magnetization
augmentation part 10.4667676 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8367
2.2417 1.2527 0.0987 0.0987 0.8436 0.8436 0.7758 0.5387
free energy = -0.210166171613E+03 energy without entropy= -0.210048348681E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 10) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.5442109E-04 (-0.2583145E-05)
number of electron 101.9999988 magnetization
augmentation part 10.4669307 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9210
2.5502 1.5132 1.2300 0.0987 0.0987 0.8072 0.8072 0.6644 0.5193
free energy = -0.210166226034E+03 energy without entropy= -0.210048549332E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 11) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.3269895E-04 (-0.1400664E-05)
number of electron 101.9999988 magnetization
augmentation part 10.4675827 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9629
2.6525 1.8473 1.2171 0.0987 0.0987 0.8330 0.8330 0.8582 0.6774 0.5132
free energy = -0.210166258733E+03 energy without entropy= -0.210048836998E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 12) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.2898363E-04 (-0.7526461E-06)
number of electron 101.9999988 magnetization
augmentation part 10.4669865 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9578
2.6222 2.0229 1.1371 1.1371 0.0987 0.0987 0.8052 0.8052 0.6510 0.6510
0.5062
free energy = -0.210166287716E+03 energy without entropy= -0.210048602261E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 13) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.1977644E-04 (-0.2785420E-06)
number of electron 101.9999988 magnetization
augmentation part 10.4672477 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0137
2.5362 2.4157 1.4072 1.4072 0.0987 0.0987 0.8253 0.8253 0.7285 0.7285
0.5119 0.5808
free energy = -0.210166307493E+03 energy without entropy= -0.210048711922E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 14) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.3590318E-04 (-0.3632534E-06)
number of electron 101.9999988 magnetization
augmentation part 10.4675468 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0385
2.8691 2.5635 1.4553 1.4553 0.0987 0.0987 0.8072 0.8072 0.7981 0.7981
0.7094 0.5086 0.5312
free energy = -0.210166343396E+03 energy without entropy= -0.210048883968E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 15) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.1681722E-04 (-0.1854169E-06)
number of electron 101.9999988 magnetization
augmentation part 10.4673436 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1350
3.7259 2.5849 1.7746 1.3258 1.3258 0.0987 0.0987 0.8190 0.8190 0.9260
0.6872 0.6872 0.5089 0.5089
free energy = -0.210166360213E+03 energy without entropy= -0.210048823963E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 16) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.1688321E-04 (-0.1176061E-06)
number of electron 101.9999988 magnetization
augmentation part 10.4673311 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2249
4.7645 2.6612 1.7426 1.7426 0.0987 0.0987 1.1861 1.1861 0.8130 0.8130
0.8490 0.6989 0.6989 0.5121 0.5075
free energy = -0.210166377096E+03 energy without entropy= -0.210048835400E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 17) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.9122432E-05 (-0.7020782E-07)
number of electron 101.9999988 magnetization
augmentation part 10.4673311 magnetization
free energy = -0.210166386219E+03 energy without entropy= -0.210048875898E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.6991 0.5201 0.7215 0.7089
(the norm of the test charge is 1.0000)
1-111.2865 2 -59.3797 3 -58.5164 4 -58.2622 5 -58.3513
6 -58.6941 7 -58.6441 8 -59.2415 9 -59.3327 10 -59.7658
11 -59.2589 12 -41.6522 13 -41.5391 14 -41.3594 15 -41.3327
16 -41.4309 17 -41.4799 18 -41.9339 19 -41.7814 20 -41.8736
21 -41.8255 22 -42.0152 23 -43.2054 24 -39.0999 25 -44.5417
26 -42.0153 27 -41.9202 28 -41.9961 29 -42.0054 30 -42.2638
31 -41.9562 32 -42.3911 33 -42.1710 34 -40.8615 35 -41.3608
36 -42.0486 37 -42.1348 38 -79.9222 39 -77.8078 40 -73.5217
41 -75.0385
E-fermi : -4.0707 XC(G=0): -1.4182 alpha+bet : -0.7126
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.0538 2.00000
2 -25.8227 2.00000
3 -25.7291 2.00000
4 -25.6927 2.00000
5 -25.6402 2.00000
6 -23.4769 2.00000
7 -22.9349 2.00000
8 -22.3125 2.00000
9 -21.0365 2.00000
10 -19.6231 2.00000
11 -18.5790 2.00000
12 -17.6723 2.00000
13 -17.5982 2.00000
14 -17.5617 2.00000
15 -16.2409 2.00000
16 -16.0996 2.00000
17 -15.1914 2.00000
18 -13.8586 2.00000
19 -13.5063 2.00000
20 -12.8744 2.00000
21 -12.5091 2.00000
22 -11.8255 2.00000
23 -11.4596 2.00000
24 -11.3359 2.00000
25 -11.2391 2.00000
26 -11.1945 2.00000
27 -11.0620 2.00000
28 -11.0325 2.00000
29 -10.4440 2.00000
30 -10.2508 2.00000
31 -9.9039 2.00000
32 -9.8046 2.00000
33 -9.6323 2.00000
34 -9.3778 2.00000
35 -9.3537 2.00000
36 -9.1717 2.00000
37 -9.0767 2.00000
38 -8.9779 2.00000
39 -8.3849 2.00000
40 -8.2710 2.00000
41 -8.0953 2.00000
42 -7.9016 2.00000
43 -7.7027 2.00000
44 -7.3895 2.00000
45 -7.1501 2.00000
46 -6.7584 2.00000
47 -6.4793 2.00000
48 -5.5424 2.00000
49 -4.2171 1.94111
50 -4.1885 1.82994
51 -4.0996 1.24150
52 -4.0696 0.99070
53 -3.5862 -0.00325
54 -1.2284 -0.00000
55 -0.7628 -0.00000
56 -0.5780 -0.00000
57 -0.3183 -0.00000
58 0.0422 -0.00000
59 0.1016 -0.00000
60 0.2055 -0.00000
61 0.2462 -0.00000
62 0.4085 -0.00000
63 0.5241 -0.00000
64 0.6304 -0.00000
65 0.7095 -0.00000
66 0.7837 -0.00000
67 0.8303 -0.00000
68 0.9250 -0.00000
69 1.0300 -0.00000
70 1.1088 -0.00000
71 1.2193 -0.00000
72 1.2357 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-25.325 -0.021 0.021 -0.034 -0.002 7.723 0.010 -0.010
-0.021 -25.291 -0.026 -0.012 0.035 0.010 7.707 0.012
0.021 -0.026 -25.258 -0.002 -0.017 -0.010 0.012 7.691
-0.034 -0.012 -0.002 -25.260 -0.014 0.016 0.006 0.001
-0.002 0.035 -0.017 -0.014 -25.328 0.001 -0.017 0.008
7.723 0.010 -0.010 0.016 0.001 2.346 -0.004 0.003
0.010 7.707 0.012 0.006 -0.017 -0.004 2.353 -0.004
-0.010 0.012 7.691 0.001 0.008 0.003 -0.004 2.360
0.016 0.006 0.001 7.692 0.007 -0.008 -0.002 -0.002
0.001 -0.017 0.008 0.007 7.724 -0.000 0.007 -0.003
0.000 -0.003 0.002 -0.001 0.001 0.006 0.004 -0.004
0.002 0.009 -0.007 0.004 -0.003 -0.009 -0.008 0.007
-0.001 0.003 -0.000 -0.000 0.000 0.001 0.004 -0.002
-0.000 0.000 0.004 -0.001 0.000 0.001 0.004 0.002
0.000 -0.000 0.001 0.004 -0.001 0.002 0.001 -0.002
-0.002 0.005 -0.000 -0.001 0.000 0.002 0.006 -0.004
-0.001 0.000 0.007 -0.001 0.000 0.001 0.007 0.004
0.001 -0.001 0.002 0.006 -0.002 0.004 0.001 -0.003
total augmentation occupancy for first ion, spin component: 1
2.003 -0.000 -0.000 -0.000 -0.000 0.013 -0.003 0.003 -0.001 -0.003 0.001 -0.004 -0.008 -0.052 0.070 0.007
-0.000 2.002 -0.000 0.000 0.000 -0.003 0.010 -0.003 0.001 0.002 -0.004 -0.006 -0.070 -0.011 -0.050 0.042
-0.000 -0.000 2.003 0.000 -0.000 0.003 -0.003 0.016 0.005 -0.002 0.004 0.005 -0.015 0.021 0.080 0.009
-0.000 0.000 0.000 2.003 -0.000 -0.001 0.001 0.005 0.013 0.000 -0.003 -0.001 -0.051 0.110 -0.020 0.030
-0.000 0.000 -0.000 -0.000 2.002 -0.003 0.002 -0.002 0.000 0.007 0.001 0.004 0.053 0.024 -0.022 -0.033
0.013 -0.003 0.003 -0.001 -0.003 0.067 -0.018 0.028 -0.003 -0.015 0.001 -0.011 -0.104 -0.166 0.348 0.038
-0.003 0.010 -0.003 0.001 0.002 -0.018 0.043 -0.020 -0.000 0.003 -0.052 -0.001 -0.003 0.091 -0.135 0.001
0.003 -0.003 0.016 0.005 -0.002 0.028 -0.020 0.073 0.034 -0.008 0.036 0.003 -0.131 0.257 0.303 0.044
-0.001 0.001 0.005 0.013 0.000 -0.003 -0.000 0.034 0.072 0.009 -0.020 0.005 -0.133 0.289 0.119 0.038
-0.003 0.002 -0.002 0.000 0.007 -0.015 0.003 -0.008 0.009 0.040 0.013 0.007 0.053 0.082 -0.138 -0.011
0.001 -0.004 0.004 -0.003 0.001 0.001 -0.052 0.036 -0.020 0.013 1.827 0.051 0.132 0.023 0.063 -0.110
-0.004 -0.006 0.005 -0.001 0.004 -0.011 -0.001 0.003 0.005 0.007 0.051 0.011 0.072 0.070 -0.023 -0.022
-0.008 -0.070 -0.015 -0.051 0.053 -0.104 -0.003 -0.131 -0.133 0.053 0.132 0.072 2.220 -0.496 -0.521 -0.596
-0.052 -0.011 0.021 0.110 0.024 -0.166 0.091 0.257 0.289 0.082 0.023 0.070 -0.496 3.504 -0.031 0.162
0.070 -0.050 0.080 -0.020 -0.022 0.348 -0.135 0.303 0.119 -0.138 0.063 -0.023 -0.521 -0.031 3.102 0.244
0.007 0.042 0.009 0.030 -0.033 0.038 0.001 0.044 0.038 -0.011 -0.110 -0.022 -0.596 0.162 0.244 0.189
0.031 0.006 -0.011 -0.066 -0.014 0.043 -0.027 -0.078 -0.087 -0.025 -0.067 -0.022 0.162 -1.040 -0.028 -0.054
-0.044 0.030 -0.051 0.013 0.015 -0.108 0.039 -0.095 -0.041 0.040 -0.002 0.009 0.244 -0.030 -0.952 -0.101
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 13.24078 13.24078 13.24078
Ewald 1038.81698 3994.86251 1983.53270 29.84145 -22.07492 -377.13589
Hartree 2484.05136 5412.03474 3393.35928 116.83049 21.78871 -297.82174
E(xc) -400.56530 -400.80103 -400.83718 -0.52088 -0.30476 -0.40023
Local -4642.26019-10525.23828 -6507.97563 -158.59209 -13.45820 658.61133
n-local -113.09956 -113.18217 -111.98194 -3.51256 -1.54135 -2.14294
augment 195.06154 193.50669 194.57681 0.10071 0.71195 1.29788
Kinetic 1416.30137 1413.72643 1430.36538 14.60169 16.68849 19.43669
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.4530331 -11.8503348 -5.7197952 -1.2511970 1.8099131 1.8451072
in kB -4.0128172 -5.6255815 -2.7152967 -0.5939673 0.8592005 0.8759079
external PRESSURE = -4.1178985 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+03 0.175E+03 0.526E+02 -.232E+03 -.179E+03 -.578E+02 -.168E+01 0.337E+01 0.515E+01 -.397E-03 0.145E-02 0.303E-03
0.214E+01 -.567E+02 0.135E+03 -.174E+01 0.573E+02 -.135E+03 -.386E+00 -.616E+00 0.554E-01 0.799E-05 0.366E-03 0.262E-04
0.517E+02 -.256E+03 0.444E+02 -.521E+02 0.257E+03 -.434E+02 0.284E+00 -.950E+00 -.914E+00 -.258E-04 0.328E-03 0.164E-03
-.110E+03 -.216E+03 -.113E+03 0.110E+03 0.216E+03 0.113E+03 -.407E+00 -.492E+00 -.393E+00 -.434E-04 0.147E-03 -.258E-04
-.260E+03 -.468E+02 -.455E+02 0.261E+03 0.474E+02 0.459E+02 -.467E+00 -.555E+00 -.421E+00 -.226E-04 0.227E-03 -.109E-04
-.209E+03 0.361E+02 0.156E+03 0.210E+03 -.362E+02 -.156E+03 -.657E+00 -.110E+00 -.476E+00 0.227E-03 0.326E-03 0.781E-04
0.907E+02 -.395E+02 0.258E+03 -.911E+02 0.400E+02 -.258E+03 0.456E+00 -.456E+00 0.400E+00 -.211E-03 0.278E-03 -.112E-03
0.103E+03 -.368E+02 -.268E+03 -.105E+03 0.376E+02 0.271E+03 0.207E+01 -.628E+00 -.296E+01 -.111E-03 0.121E-03 0.363E-04
-.165E+03 0.161E+03 -.157E+03 0.167E+03 -.164E+03 0.158E+03 -.195E+01 0.275E+01 -.104E+01 0.147E-03 -.240E-04 0.133E-03
-.149E+03 0.806E+02 0.133E+03 0.154E+03 -.832E+02 -.136E+03 -.434E+01 0.336E+01 0.299E+01 0.157E-03 0.379E-03 0.113E-03
0.127E+03 0.183E+03 -.748E+02 -.129E+03 -.188E+03 0.759E+02 0.131E+01 0.645E+01 -.154E+01 -.284E-03 -.521E-04 0.389E-03
-.800E+01 -.816E+02 0.624E+02 0.895E+01 0.848E+02 -.666E+02 -.968E+00 -.318E+01 0.417E+01 -.212E-04 0.104E-04 0.541E-04
0.626E+02 -.728E+02 -.164E+02 -.674E+02 0.745E+02 0.184E+02 0.487E+01 -.179E+01 -.206E+01 -.191E-04 0.460E-04 0.991E-05
-.459E+02 -.870E+02 -.134E+02 0.483E+02 0.920E+02 0.134E+02 -.248E+01 -.497E+01 0.155E-01 -.300E-04 -.421E-05 0.539E-05
-.337E+01 -.376E+02 -.824E+02 0.162E+01 0.369E+02 0.875E+02 0.176E+01 0.763E+00 -.515E+01 -.487E-05 0.459E-04 -.550E-04
-.963E+02 -.302E+02 0.105E+02 0.101E+03 0.320E+02 -.117E+02 -.509E+01 -.185E+01 0.122E+01 -.289E-04 0.281E-04 -.112E-06
-.630E+02 0.269E+02 -.562E+02 0.637E+02 -.304E+02 0.603E+02 -.682E+00 0.349E+01 -.417E+01 -.803E-05 0.685E-04 -.300E-04
-.589E+02 0.612E+02 0.334E+02 0.601E+02 -.664E+02 -.338E+02 -.117E+01 0.529E+01 0.409E+00 0.446E-04 0.891E-04 0.913E-05
-.589E+02 -.265E+02 0.843E+02 0.608E+02 0.287E+02 -.889E+02 -.178E+01 -.223E+01 0.457E+01 0.211E-04 0.421E-04 0.147E-04
-.119E+02 -.444E+02 0.873E+02 0.140E+02 0.476E+02 -.912E+02 -.220E+01 -.319E+01 0.377E+01 -.208E-04 0.325E-04 0.683E-05
0.805E+02 -.298E+02 0.443E+02 -.858E+02 0.313E+02 -.438E+02 0.534E+01 -.154E+01 -.472E+00 -.551E-04 0.557E-04 0.996E-05
0.122E+02 0.477E+02 0.747E+02 -.120E+02 -.528E+02 -.767E+02 -.128E+00 0.508E+01 0.197E+01 -.388E-04 0.759E-04 -.304E-04
0.989E+02 0.129E+02 -.675E+02 -.100E+03 -.133E+02 0.686E+02 0.317E+01 0.190E+01 -.386E+01 0.269E-04 0.873E-04 -.856E-04
0.102E+02 -.906E+01 0.190E+01 -.102E+02 0.906E+01 -.190E+01 -.985E-02 -.779E-02 0.317E-02 0.332E-04 0.463E-04 0.269E-05
0.844E+02 -.657E+01 0.633E+02 -.888E+02 0.894E+01 -.670E+02 0.546E+01 -.280E+01 0.331E+01 -.139E-03 0.882E-04 -.501E-04
0.531E+02 -.596E+02 -.457E+02 -.562E+02 0.640E+02 0.448E+02 0.321E+01 -.447E+01 0.903E+00 0.160E-05 0.234E-04 -.528E-04
0.562E+02 0.475E+02 -.608E+02 -.594E+02 -.517E+02 0.622E+02 0.317E+01 0.413E+01 -.140E+01 0.140E-04 0.139E-04 -.170E-04
-.239E+02 -.208E+02 -.903E+02 0.269E+02 0.220E+02 0.947E+02 -.308E+01 -.118E+01 -.436E+01 -.444E-05 0.926E-06 -.302E-04
-.650E+02 0.989E+01 -.748E+02 0.684E+02 -.890E+01 0.790E+02 -.335E+01 -.101E+01 -.422E+01 0.118E-04 0.956E-06 0.801E-05
-.738E+02 0.390E+02 0.126E+02 0.771E+02 -.400E+02 -.170E+02 -.326E+01 0.961E+00 0.439E+01 0.419E-04 0.233E-04 0.205E-04
0.829E+01 0.798E+02 -.472E+02 -.109E+02 -.844E+02 0.484E+02 0.266E+01 0.458E+01 -.112E+01 0.369E-05 -.262E-04 0.464E-04
-.471E+02 -.138E+02 0.624E+02 0.488E+02 0.169E+02 -.652E+02 -.227E+01 -.372E+01 0.293E+01 0.267E-04 0.452E-04 0.493E-05
-.721E+02 0.354E+02 -.303E+02 0.755E+02 -.370E+02 0.340E+02 -.370E+01 0.157E+01 -.392E+01 0.404E-04 0.798E-04 0.452E-04
-.207E+02 0.138E+02 0.514E+02 0.207E+02 -.165E+02 -.528E+02 -.212E+00 0.102E+01 0.152E+01 0.222E-04 0.371E-03 -.217E-04
0.309E+02 0.721E+02 0.232E+02 -.306E+02 -.760E+02 -.264E+02 -.256E+00 0.438E+01 0.335E+01 -.167E-03 -.902E-05 0.130E-03
0.805E+02 0.219E+02 -.282E+02 -.849E+02 -.211E+02 0.299E+02 0.495E+01 -.107E+01 -.181E+01 -.443E-04 -.296E-04 0.442E-04
-.211E+02 0.507E+02 -.634E+02 0.249E+02 -.520E+02 0.680E+02 -.367E+01 0.136E+01 -.433E+01 -.484E-04 -.313E-04 0.937E-04
0.429E+03 -.216E+03 -.348E+02 -.430E+03 0.241E+03 0.142E+02 -.548E+00 -.261E+02 0.233E+02 -.317E-03 0.483E-03 -.795E-04
-.624E+02 0.220E+03 0.113E+03 0.631E+02 -.233E+03 -.113E+03 -.697E+00 0.147E+02 -.635E+00 -.540E-04 0.522E-04 0.163E-03
-.822E+02 -.281E+02 -.221E+03 0.890E+02 0.433E+02 0.212E+03 -.679E+01 -.153E+02 0.964E+01 -.375E-04 0.291E-03 0.221E-04
0.111E+03 0.632E+02 0.686E+02 -.108E+03 -.555E+02 -.584E+02 -.261E+01 -.864E+01 -.981E+01 0.403E-04 0.683E-04 0.240E-03
-----------------------------------------------------------------------------------------------
0.161E+02 0.217E+02 -.190E+02 0.853E-13 0.185E-12 -.426E-13 -.161E+02 -.217E+02 0.190E+02 -.127E-02 0.562E-02 0.157E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.71057 7.74287 8.23479 -0.139422 0.039615 0.023358
8.74904 9.09002 6.74826 0.009163 -0.015409 -0.030435
8.76324 10.51758 7.30789 -0.151984 0.026426 0.026452
9.93355 10.57750 8.30303 -0.012039 0.006532 0.091973
10.89700 9.43170 7.88701 0.093463 0.008232 0.014368
10.23862 8.75505 6.67111 0.026017 -0.166893 -0.075020
7.96457 8.92309 5.45438 0.065964 0.015362 0.038025
7.64633 7.83275 11.27934 -0.042298 0.146028 -0.000378
9.39389 6.43591 10.35713 -0.000705 0.031926 0.074890
9.01945 4.77001 6.55237 0.068329 0.759817 0.140596
7.23207 3.82177 7.86693 -0.586737 0.957787 -0.473410
8.97530 11.16421 6.43124 -0.025031 0.031524 0.041150
7.80092 10.86157 7.72062 0.061098 -0.048505 -0.033207
10.42490 11.56120 8.29048 -0.036744 -0.030642 -0.009206
9.57356 10.41507 9.33212 0.014788 0.020979 -0.050063
11.90285 9.79990 7.63710 -0.033988 -0.017160 0.023992
11.02085 8.71901 8.71748 -0.003499 -0.002689 -0.032733
10.45923 7.67721 6.59480 0.034342 0.101914 -0.042052
10.59668 9.22077 5.73355 0.117984 -0.015383 -0.029153
8.42417 9.57506 4.69039 -0.041146 -0.009502 -0.075579
6.91110 9.22096 5.55998 0.005573 0.010423 0.016266
7.99547 7.89018 5.07633 0.016271 -0.004103 -0.061803
5.42984 8.41924 9.30471 2.052151 1.498528 -2.774518
2.31970 11.22899 7.52284 -0.005183 -0.012742 0.005667
6.94396 5.44632 6.58647 1.046199 -0.425619 -0.392212
7.00800 8.71139 11.08581 0.064736 -0.081105 0.021307
6.99815 6.97846 11.55642 -0.010915 -0.046055 0.041451
8.27684 8.06221 12.15740 -0.002897 0.003173 0.034430
10.06236 6.64530 11.21171 0.010551 -0.017346 0.017270
10.02252 6.25860 9.47208 0.037558 -0.018814 -0.011636
8.84285 5.50260 10.58372 0.069155 -0.068527 0.037995
9.47418 5.58674 5.92573 -0.617387 -0.670489 0.170749
9.73218 4.48794 7.35017 -0.246094 0.032689 -0.173891
9.04672 3.66035 5.89714 -0.184604 -1.712022 0.063344
7.25097 2.94122 7.17274 0.054341 0.435770 0.152112
6.20877 4.06630 8.23737 0.511121 -0.249895 -0.046046
7.91771 3.59763 8.68079 0.091186 0.010051 0.317154
6.04492 8.83909 8.50756 -2.232865 -1.466778 2.785618
8.99578 2.31364 6.00064 0.057751 1.943972 -0.279731
8.50321 7.56506 10.13724 0.040013 -0.070300 0.073572
7.74017 5.03938 7.11508 -0.174215 -0.930769 0.379332
-----------------------------------------------------------------------------------
total drift: 0.024069 -0.009474 -0.009134
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -210.1663862187 eV
energy without entropy= -210.0488758980 energy(sigma->0) = -210.12721611
d Force = 0.3553567E+00[ 0.306E+00, 0.404E+00] d Energy = 0.3564046E+00-0.105E-02
d Force =-0.2260489E+02[-0.230E+02,-0.222E+02] d Ewald =-0.2260262E+02-0.228E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.204E+01 g(Stress)= 0.000E+00
retain information from N= 6 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 37.2490
eigenvalue spectrum of G is221.2218 0.9696 0.4440 0.0561 0.4999 0.3024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 1) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.3139623E+00 (-0.1212599E+01)
number of electron 101.9999956 magnetization
augmentation part 10.5225413 magnetization
free energy = -0.210480339389E+03 energy without entropy= -0.210420223411E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 2) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1941024E+01 (-0.2352859E+01)
number of electron 102.0000004 magnetization
augmentation part 10.0447211 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1213
0.1213
free energy = -0.212421363325E+03 energy without entropy= -0.212330127570E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 3) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2086801E+01 (-0.1043073E+01)
number of electron 101.9999961 magnetization
augmentation part 10.4742179 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1643
0.2183 0.1103
free energy = -0.210334562010E+03 energy without entropy= -0.210266349120E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 4) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1336862E+00 (-0.2963870E-01)
number of electron 101.9999956 magnetization
augmentation part 10.5314973 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3302
0.7712 0.1097 0.1097
free energy = -0.210468248193E+03 energy without entropy= -0.210394913513E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 5) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.8997102E-03 (-0.2429917E-01)
number of electron 101.9999964 magnetization
augmentation part 10.4430129 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4703
0.8404 0.8404 0.1003 0.1003
free energy = -0.210469147903E+03 energy without entropy= -0.210370765803E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 6) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1183974E-01 (-0.1245544E-02)
number of electron 101.9999961 magnetization
augmentation part 10.4743970 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7086
2.0971 0.6229 0.6229 0.1002 0.1002
free energy = -0.210457308159E+03 energy without entropy= -0.210357749598E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 7) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.3063621E-02 (-0.6616248E-03)
number of electron 101.9999960 magnetization
augmentation part 10.4845652 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7206
2.2089 0.6846 0.6846 0.5451 0.1002 0.1002
free energy = -0.210460371780E+03 energy without entropy= -0.210359132214E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 8) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.4225867E-03 (-0.2432859E-03)
number of electron 101.9999961 magnetization
augmentation part 10.4768176 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7371
2.0953 0.7610 0.7610 0.7342 0.6077 0.1002 0.1002
free energy = -0.210459949193E+03 energy without entropy= -0.210356071492E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 9) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1284257E-03 (-0.2230696E-04)
number of electron 101.9999961 magnetization
augmentation part 10.4763328 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8376
2.3555 1.1136 1.1136 0.1002 0.1002 0.6906 0.6906 0.5368
free energy = -0.210460077619E+03 energy without entropy= -0.210356653217E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 10) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.7147607E-04 (-0.6127023E-05)
number of electron 101.9999961 magnetization
augmentation part 10.4749597 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9092
2.4303 1.6780 0.1002 0.1002 0.9747 0.9747 0.6918 0.6918 0.5407
free energy = -0.210460149095E+03 energy without entropy= -0.210356476044E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 11) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.3731321E-04 (-0.1417839E-05)
number of electron 101.9999961 magnetization
augmentation part 10.4757100 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9496
2.5706 1.9146 0.1002 0.1002 1.0414 1.0414 0.7074 0.7074 0.7722 0.5408
free energy = -0.210460186408E+03 energy without entropy= -0.210356921468E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 12) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.2521701E-04 (-0.3552641E-06)
number of electron 101.9999961 magnetization
augmentation part 10.4756597 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9819
2.6318 1.9892 0.1002 0.1002 1.2153 1.2153 0.7037 0.7037 0.5387 0.8011
0.8011
free energy = -0.210460211625E+03 energy without entropy= -0.210356935546E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 13) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.3039119E-04 (-0.3224170E-06)
number of electron 101.9999961 magnetization
augmentation part 10.4755304 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0194
2.6941 2.3851 1.3541 1.3541 0.1002 0.1002 0.7976 0.7976 0.6966 0.6966
0.5409 0.7153
free energy = -0.210460242016E+03 energy without entropy= -0.210356881191E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 14) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.2035247E-04 (-0.1698526E-06)
number of electron 101.9999961 magnetization
augmentation part 10.4756500 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0847
3.2475 2.5665 1.4098 1.4098 0.1002 0.1002 0.9792 0.9792 0.6997 0.6997
0.7989 0.5389 0.5717
free energy = -0.210460262369E+03 energy without entropy= -0.210356967196E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 15) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.1732771E-04 (-0.1438079E-06)
number of electron 101.9999961 magnetization
augmentation part 10.4757339 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1547
3.8918 2.6138 1.6608 0.1002 0.1002 1.1746 1.1746 1.0224 1.0224 0.8999
0.6997 0.6997 0.5395 0.5658
free energy = -0.210460279697E+03 energy without entropy= -0.210357016002E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 16) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.1186892E-04 (-0.8393827E-07)
number of electron 101.9999961 magnetization
augmentation part 10.4757309 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2281
4.6566 2.6126 2.0468 1.3939 1.3939 0.1002 0.1002 0.9758 0.9758 0.6999
0.6999 0.8317 0.8317 0.5398 0.5623
free energy = -0.210460291565E+03 energy without entropy= -0.210357024767E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 17) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.5964946E-05 (-0.3941862E-07)
number of electron 101.9999961 magnetization
augmentation part 10.4757309 magnetization
free energy = -0.210460297530E+03 energy without entropy= -0.210357036600E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.6991 0.5201 0.7215 0.7089
(the norm of the test charge is 1.0000)
1-111.2422 2 -59.3588 3 -58.5066 4 -58.2551 5 -58.3462
6 -58.6940 7 -58.6447 8 -59.2265 9 -59.3296 10 -59.9547
11 -59.2867 12 -41.6239 13 -41.5550 14 -41.3538 15 -41.3408
16 -41.4400 17 -41.4753 18 -41.9697 19 -41.7515 20 -41.8528
21 -41.8071 22 -42.0049 23 -43.2897 24 -39.0765 25 -44.7112
26 -42.0272 27 -41.8934 28 -41.9685 29 -42.0018 30 -42.2523
31 -41.9459 32 -42.6388 33 -42.2702 34 -40.9643 35 -41.4603
36 -42.1132 37 -42.1059 38 -79.8794 39 -77.7561 40 -73.5016
41 -75.1639
E-fermi : -4.0531 XC(G=0): -1.4183 alpha+bet : -0.7126
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.0158 2.00000
2 -25.7777 2.00000
3 -25.6853 2.00000
4 -25.6480 2.00000
5 -25.5980 2.00000
6 -23.6956 2.00000
7 -22.9737 2.00000
8 -22.3107 2.00000
9 -21.0189 2.00000
10 -19.8106 2.00000
11 -18.5772 2.00000
12 -17.7132 2.00000
13 -17.6637 2.00000
14 -17.5794 2.00000
15 -16.2294 2.00000
16 -16.1790 2.00000
17 -15.1723 2.00000
18 -13.8595 2.00000
19 -13.4938 2.00000
20 -13.0391 2.00000
21 -12.5198 2.00000
22 -11.8209 2.00000
23 -11.4785 2.00000
24 -11.4551 2.00000
25 -11.2470 2.00000
26 -11.2066 2.00000
27 -11.0819 2.00000
28 -11.0602 2.00000
29 -10.4391 2.00000
30 -10.2475 2.00000
31 -9.8997 2.00000
32 -9.8424 2.00000
33 -9.6198 2.00000
34 -9.4955 2.00000
35 -9.3395 2.00000
36 -9.2444 2.00000
37 -9.0907 2.00000
38 -8.9635 2.00000
39 -8.3853 2.00000
40 -8.2775 2.00000
41 -8.0912 2.00000
42 -7.8886 2.00000
43 -7.6764 2.00000
44 -7.3872 2.00000
45 -7.1862 2.00000
46 -6.7661 2.00000
47 -6.4888 2.00000
48 -5.5342 2.00000
49 -4.2240 2.00541
50 -4.1785 1.86350
51 -4.0817 1.23942
52 -4.0405 0.89374
53 -3.5482 -0.00207
54 -1.1834 -0.00000
55 -0.7473 -0.00000
56 -0.5845 -0.00000
57 -0.3141 -0.00000
58 0.0498 -0.00000
59 0.1063 -0.00000
60 0.2132 -0.00000
61 0.2449 -0.00000
62 0.4115 -0.00000
63 0.5277 -0.00000
64 0.6308 -0.00000
65 0.7127 -0.00000
66 0.7835 -0.00000
67 0.8234 -0.00000
68 0.9383 -0.00000
69 1.0293 -0.00000
70 1.1054 -0.00000
71 1.2199 -0.00000
72 1.2398 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-25.288 -0.021 0.020 -0.033 -0.002 7.703 0.010 -0.010
-0.021 -25.256 -0.025 -0.011 0.034 0.010 7.688 0.012
0.020 -0.025 -25.223 -0.002 -0.018 -0.010 0.012 7.672
-0.033 -0.011 -0.002 -25.224 -0.014 0.016 0.006 0.001
-0.002 0.034 -0.018 -0.014 -25.292 0.001 -0.016 0.008
7.703 0.010 -0.010 0.016 0.001 2.354 -0.004 0.002
0.010 7.688 0.012 0.006 -0.016 -0.004 2.361 -0.004
-0.010 0.012 7.672 0.001 0.008 0.002 -0.004 2.368
0.016 0.006 0.001 7.673 0.007 -0.007 -0.002 -0.002
0.001 -0.016 0.008 0.007 7.705 -0.000 0.007 -0.003
0.000 -0.003 0.002 -0.001 0.001 0.005 0.004 -0.004
0.002 0.008 -0.007 0.004 -0.003 -0.008 -0.008 0.007
-0.001 0.004 -0.001 -0.000 -0.001 0.001 0.003 -0.002
-0.000 0.001 0.005 -0.001 0.000 0.001 0.004 0.002
0.001 -0.000 0.001 0.004 -0.001 0.002 0.001 -0.002
-0.002 0.006 -0.001 -0.001 -0.001 0.002 0.006 -0.004
-0.001 0.002 0.008 -0.000 0.000 0.001 0.006 0.004
0.003 -0.001 0.002 0.006 -0.002 0.004 0.001 -0.003
total augmentation occupancy for first ion, spin component: 1
2.003 -0.000 -0.000 -0.000 -0.000 0.013 -0.003 0.003 -0.001 -0.003 0.001 -0.004 -0.010 -0.052 0.062 0.008
-0.000 2.002 -0.000 0.000 0.000 -0.003 0.010 -0.003 0.001 0.002 -0.003 -0.006 -0.071 -0.017 -0.050 0.043
-0.000 -0.000 2.003 0.000 -0.000 0.003 -0.003 0.016 0.005 -0.002 0.004 0.005 -0.011 0.016 0.081 0.007
-0.000 0.000 0.000 2.003 -0.000 -0.001 0.001 0.005 0.013 0.000 -0.003 -0.001 -0.051 0.108 -0.022 0.030
-0.000 0.000 -0.000 -0.000 2.002 -0.003 0.002 -0.002 0.000 0.007 0.001 0.004 0.060 0.024 -0.024 -0.037
0.013 -0.003 0.003 -0.001 -0.003 0.066 -0.018 0.028 -0.002 -0.015 0.001 -0.012 -0.105 -0.167 0.347 0.038
-0.003 0.010 -0.003 0.001 0.002 -0.018 0.042 -0.019 -0.001 0.003 -0.050 -0.002 -0.002 0.090 -0.136 0.000
0.003 -0.003 0.016 0.005 -0.002 0.028 -0.019 0.072 0.034 -0.008 0.035 0.003 -0.131 0.253 0.302 0.044
-0.001 0.001 0.005 0.013 0.000 -0.002 -0.001 0.034 0.072 0.009 -0.020 0.005 -0.134 0.288 0.121 0.038
-0.003 0.002 -0.002 0.000 0.007 -0.015 0.003 -0.008 0.009 0.040 0.013 0.007 0.053 0.082 -0.139 -0.011
0.001 -0.003 0.004 -0.003 0.001 0.001 -0.050 0.035 -0.020 0.013 1.830 0.050 0.117 0.016 0.059 -0.105
-0.004 -0.006 0.005 -0.001 0.004 -0.012 -0.002 0.003 0.005 0.007 0.050 0.011 0.073 0.071 -0.023 -0.022
-0.010 -0.071 -0.011 -0.051 0.060 -0.105 -0.002 -0.131 -0.134 0.053 0.117 0.073 2.220 -0.485 -0.521 -0.593
-0.052 -0.017 0.016 0.108 0.024 -0.167 0.090 0.253 0.288 0.082 0.016 0.071 -0.485 3.489 -0.038 0.160
0.062 -0.050 0.081 -0.022 -0.024 0.347 -0.136 0.302 0.121 -0.139 0.059 -0.023 -0.521 -0.038 3.109 0.245
0.008 0.043 0.007 0.030 -0.037 0.038 0.000 0.044 0.038 -0.011 -0.105 -0.022 -0.593 0.160 0.245 0.188
0.031 0.010 -0.009 -0.064 -0.014 0.043 -0.027 -0.076 -0.086 -0.025 -0.064 -0.021 0.159 -1.035 -0.025 -0.053
-0.040 0.030 -0.051 0.014 0.016 -0.108 0.039 -0.095 -0.041 0.041 -0.001 0.009 0.245 -0.027 -0.955 -0.101
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 13.24078 13.24078 13.24078
Ewald 1047.58713 3992.75087 1988.11516 29.15461 -19.16441 -383.57041
Hartree 2492.86616 5406.83107 3399.65566 115.49342 25.99568 -300.87667
E(xc) -400.80380 -401.03311 -401.08405 -0.51556 -0.32455 -0.40952
Local -4660.51332-10516.30170 -6519.30045 -156.51295 -20.41383 667.43980
n-local -113.52976 -113.43853 -112.45536 -3.48789 -1.08230 -2.07805
augment 195.14522 193.40420 194.66310 0.12178 0.57674 1.30793
Kinetic 1418.00160 1413.49404 1432.06281 14.39693 16.12526 19.67183
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.0059875 -11.0523771 -5.1023401 -1.3496677 1.7125954 1.4849175
in kB -3.8005961 -5.2467757 -2.4221788 -0.6407132 0.8130019 0.7049189
external PRESSURE = -3.8231835 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+03 0.174E+03 0.529E+02 -.232E+03 -.178E+03 -.582E+02 -.155E+01 0.395E+01 0.534E+01 0.782E-04 0.161E-02 0.664E-03
0.170E+01 -.568E+02 0.134E+03 -.129E+01 0.574E+02 -.134E+03 -.339E+00 -.570E+00 0.258E-01 0.122E-03 0.536E-03 -.290E-03
0.516E+02 -.256E+03 0.442E+02 -.519E+02 0.257E+03 -.434E+02 0.341E+00 -.939E+00 -.959E+00 -.624E-04 0.761E-03 0.119E-03
-.110E+03 -.215E+03 -.113E+03 0.110E+03 0.216E+03 0.113E+03 -.395E+00 -.487E+00 -.426E+00 0.127E-03 0.438E-03 0.148E-03
-.260E+03 -.470E+02 -.452E+02 0.260E+03 0.475E+02 0.456E+02 -.509E+00 -.582E+00 -.410E+00 0.283E-03 0.302E-03 0.549E-04
-.209E+03 0.360E+02 0.156E+03 0.210E+03 -.359E+02 -.156E+03 -.620E+00 -.552E-01 -.523E+00 0.535E-03 0.289E-03 -.830E-04
0.907E+02 -.396E+02 0.258E+03 -.911E+02 0.401E+02 -.258E+03 0.406E+00 -.477E+00 0.305E+00 -.202E-03 0.436E-03 -.432E-03
0.103E+03 -.370E+02 -.268E+03 -.105E+03 0.377E+02 0.271E+03 0.212E+01 -.705E+00 -.289E+01 -.125E-03 0.214E-03 0.251E-03
-.165E+03 0.161E+03 -.157E+03 0.167E+03 -.164E+03 0.158E+03 -.193E+01 0.271E+01 -.107E+01 0.310E-03 -.147E-03 0.238E-03
-.152E+03 0.803E+02 0.133E+03 0.156E+03 -.828E+02 -.136E+03 -.449E+01 0.305E+01 0.307E+01 0.253E-03 -.290E-03 -.128E-03
0.128E+03 0.183E+03 -.764E+02 -.130E+03 -.189E+03 0.778E+02 0.155E+01 0.663E+01 -.138E+01 -.168E-03 -.529E-03 0.510E-04
-.803E+01 -.815E+02 0.623E+02 0.897E+01 0.847E+02 -.664E+02 -.968E+00 -.316E+01 0.414E+01 -.166E-04 0.124E-03 -.149E-04
0.627E+02 -.728E+02 -.164E+02 -.676E+02 0.746E+02 0.185E+02 0.490E+01 -.180E+01 -.207E+01 -.592E-04 0.159E-03 0.144E-04
-.459E+02 -.871E+02 -.133E+02 0.483E+02 0.920E+02 0.133E+02 -.248E+01 -.497E+01 0.223E-01 -.658E-05 0.602E-04 0.123E-04
-.335E+01 -.376E+02 -.824E+02 0.159E+01 0.368E+02 0.876E+02 0.177E+01 0.765E+00 -.518E+01 0.193E-04 0.101E-03 -.773E-08
-.963E+02 -.302E+02 0.105E+02 0.101E+03 0.321E+02 -.117E+02 -.511E+01 -.186E+01 0.122E+01 0.221E-04 0.499E-04 0.376E-06
-.630E+02 0.269E+02 -.562E+02 0.636E+02 -.304E+02 0.603E+02 -.674E+00 0.350E+01 -.417E+01 0.545E-04 0.711E-04 0.406E-05
-.589E+02 0.613E+02 0.334E+02 0.602E+02 -.667E+02 -.339E+02 -.118E+01 0.533E+01 0.420E+00 0.108E-03 0.628E-04 -.223E-04
-.589E+02 -.265E+02 0.841E+02 0.607E+02 0.287E+02 -.886E+02 -.177E+01 -.222E+01 0.453E+01 0.687E-04 0.642E-04 -.366E-04
-.117E+02 -.443E+02 0.873E+02 0.139E+02 0.474E+02 -.911E+02 -.217E+01 -.316E+01 0.376E+01 -.132E-04 0.834E-04 -.485E-04
0.804E+02 -.298E+02 0.443E+02 -.857E+02 0.313E+02 -.439E+02 0.532E+01 -.153E+01 -.459E+00 -.618E-04 0.113E-03 -.486E-04
0.122E+02 0.475E+02 0.747E+02 -.121E+02 -.525E+02 -.767E+02 -.118E+00 0.505E+01 0.198E+01 -.223E-04 0.797E-04 -.910E-04
0.100E+03 0.135E+02 -.689E+02 -.102E+03 -.142E+02 0.705E+02 0.338E+01 0.204E+01 -.413E+01 -.824E-04 0.902E-04 0.166E-04
0.102E+02 -.908E+01 0.191E+01 -.102E+02 0.907E+01 -.190E+01 -.102E-01 -.746E-02 0.294E-02 0.391E-04 0.706E-04 0.777E-06
0.843E+02 -.746E+01 0.644E+02 -.891E+02 0.101E+02 -.684E+02 0.556E+01 -.292E+01 0.350E+01 -.123E-03 -.430E-04 -.109E-03
0.531E+02 -.598E+02 -.458E+02 -.564E+02 0.642E+02 0.449E+02 0.324E+01 -.451E+01 0.907E+00 -.260E-04 0.841E-04 0.645E-05
0.561E+02 0.475E+02 -.608E+02 -.593E+02 -.516E+02 0.623E+02 0.315E+01 0.411E+01 -.140E+01 -.114E-04 0.504E-06 0.277E-04
-.239E+02 -.207E+02 -.902E+02 0.269E+02 0.219E+02 0.946E+02 -.306E+01 -.116E+01 -.434E+01 0.203E-04 0.382E-04 0.361E-04
-.651E+02 0.991E+01 -.748E+02 0.684E+02 -.892E+01 0.790E+02 -.336E+01 -.101E+01 -.422E+01 0.335E-04 -.719E-05 0.963E-05
-.737E+02 0.389E+02 0.126E+02 0.770E+02 -.399E+02 -.170E+02 -.325E+01 0.959E+00 0.437E+01 0.750E-04 -.134E-04 0.525E-04
0.818E+01 0.797E+02 -.472E+02 -.108E+02 -.844E+02 0.484E+02 0.265E+01 0.457E+01 -.112E+01 0.389E-04 -.398E-04 0.444E-04
-.472E+02 -.142E+02 0.631E+02 0.491E+02 0.176E+02 -.662E+02 -.234E+01 -.383E+01 0.306E+01 0.432E-04 -.794E-04 -.263E-04
-.724E+02 0.354E+02 -.303E+02 0.758E+02 -.370E+02 0.339E+02 -.371E+01 0.160E+01 -.390E+01 0.402E-04 -.569E-04 -.267E-04
-.206E+02 0.667E+01 0.500E+02 0.208E+02 -.885E+01 -.515E+02 -.205E+00 0.127E-01 0.130E+01 0.282E-04 0.639E-05 -.227E-04
0.310E+02 0.731E+02 0.232E+02 -.307E+02 -.774E+02 -.267E+02 -.287E+00 0.451E+01 0.343E+01 -.548E-04 -.107E-03 0.120E-04
0.807E+02 0.220E+02 -.286E+02 -.853E+02 -.211E+02 0.305E+02 0.500E+01 -.107E+01 -.187E+01 -.486E-04 -.105E-03 0.857E-05
-.208E+02 0.507E+02 -.635E+02 0.244E+02 -.520E+02 0.679E+02 -.358E+01 0.134E+01 -.426E+01 -.608E-05 -.117E-03 0.365E-04
0.428E+03 -.217E+03 -.344E+02 -.429E+03 0.241E+03 0.130E+02 -.898E+00 -.262E+02 0.238E+02 -.894E-03 0.871E-03 0.230E-03
-.638E+02 0.227E+03 0.116E+03 0.644E+02 -.243E+03 -.115E+03 -.581E+00 0.181E+02 -.895E+00 -.415E-04 0.244E-03 0.498E-04
-.826E+02 -.280E+02 -.221E+03 0.893E+02 0.432E+02 0.211E+03 -.670E+01 -.153E+02 0.974E+01 0.316E-03 0.189E-03 0.338E-03
0.111E+03 0.618E+02 0.670E+02 -.109E+03 -.542E+02 -.568E+02 -.216E+01 -.853E+01 -.997E+01 0.147E-03 -.672E-03 -.241E-03
-----------------------------------------------------------------------------------------------
0.151E+02 0.188E+02 -.193E+02 -.199E-12 -.782E-13 0.163E-12 -.151E+02 -.188E+02 0.193E+02 0.738E-03 0.494E-02 0.805E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.70614 7.74422 8.23571 -0.184721 0.059909 0.025379
8.74840 9.08984 6.74684 0.074449 0.012142 0.074183
8.76156 10.51748 7.30915 -0.030050 0.008801 -0.071845
9.93307 10.57726 8.30401 0.003237 -0.002629 0.019822
10.89812 9.43172 7.88684 0.008105 -0.015101 0.024993
10.23877 8.75284 6.67145 0.021925 0.018873 -0.133181
7.96617 8.92322 5.45643 -0.011754 0.014299 -0.099028
7.64577 7.83423 11.27883 0.030932 0.028654 0.090094
9.39385 6.43645 10.35813 0.019569 -0.011065 0.049107
9.01486 4.77700 6.55760 -0.063172 0.634157 0.717813
7.22943 3.82510 7.86257 -0.354088 0.921655 -0.010801
8.97492 11.16530 6.43140 -0.035783 0.008671 0.081930
7.80149 10.86078 7.72018 -0.014360 -0.027176 0.002972
10.42436 11.56091 8.29030 -0.036726 -0.028371 -0.006951
9.57373 10.41537 9.33147 0.003016 0.008786 0.002080
11.90254 9.79973 7.63749 0.004621 -0.002199 0.011153
11.02080 8.71883 8.71697 0.003807 -0.005131 -0.021622
10.45998 7.67841 6.59397 0.047757 0.003712 -0.038905
10.59899 9.22075 5.73237 0.086905 -0.054150 0.034891
8.42373 9.57535 4.68846 -0.053990 -0.036899 -0.030020
6.91078 9.22120 5.56021 0.052189 -0.005365 0.017287
7.99570 7.88979 5.07505 0.016669 0.032605 -0.037258
5.43444 8.42304 9.29722 1.810303 1.338349 -2.463158
2.31960 11.22876 7.52294 -0.005227 -0.012853 0.005658
6.96114 5.43963 6.58041 0.756835 -0.253415 -0.489724
7.00885 8.71034 11.08611 0.017519 -0.012743 -0.000902
6.99813 6.97801 11.55711 0.003737 -0.012709 0.032015
8.27711 8.06243 12.15854 -0.031888 0.000611 0.007368
10.06269 6.64499 11.21215 0.020866 -0.017025 0.028935
10.02313 6.25831 9.47210 0.016687 -0.005224 0.016958
8.84414 5.50146 10.58445 0.070525 -0.055098 0.038888
9.46279 5.57841 5.92638 -0.525816 -0.503145 -0.056530
9.73172 4.48692 7.35063 -0.278039 -0.005711 -0.246974
9.04432 3.62420 5.89772 -0.072707 -2.163909 -0.182815
7.25192 2.95127 7.17665 0.043934 0.193816 -0.020254
6.21196 4.06665 8.23775 0.388051 -0.186748 -0.037977
7.91672 3.59875 8.68353 -0.036387 0.045217 0.152207
6.03865 8.83581 8.51473 -1.977595 -1.278290 2.480182
8.99691 2.35536 5.99536 0.044644 2.337868 -0.239519
8.50375 7.56412 10.13915 0.015719 -0.020142 0.027791
7.74109 5.02959 7.11363 0.150303 -0.953027 0.245758
-----------------------------------------------------------------------------------
total drift: 0.013429 0.006505 -0.017132
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -210.4602975304 eV
energy without entropy= -210.3570366003 energy(sigma->0) = -210.42587722
d Force = 0.2927116E+00[ 0.298E+00, 0.288E+00] d Energy = 0.2939113E+00-0.120E-02
d Force =-0.1124764E+02[-0.116E+02,-0.109E+02] d Ewald =-0.1124096E+02-0.668E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.183E+01 g(Stress)= 0.000E+00
retain information from N= 7 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 33.9012
eigenvalue spectrum of G is232.8798 2.0421 0.9710 0.4441 0.1107 0.4302 0.4302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.1009746E+00 (-0.5118238E+00)
number of electron 101.9999974 magnetization
augmentation part 10.4095371 magnetization
free energy = -0.210359316959E+03 energy without entropy= -0.210212182088E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 2) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.2178482E+01 (-0.1247480E+01)
number of electron 101.9999948 magnetization
augmentation part 10.7575516 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2050
0.2050
free energy = -0.212537798826E+03 energy without entropy= -0.212549394665E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 3) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1995227E+01 (-0.1646127E+00)
number of electron 101.9999956 magnetization
augmentation part 10.5734851 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3548
0.3548 0.3548
free energy = -0.210542571850E+03 energy without entropy= -0.210430814595E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 4) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1723219E+00 (-0.5779990E-01)
number of electron 101.9999958 magnetization
augmentation part 10.5512576 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3928
0.4694 0.4694 0.2396
free energy = -0.210370249944E+03 energy without entropy= -0.210313211047E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 5) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2762079E-01 (-0.4431345E-01)
number of electron 101.9999967 magnetization
augmentation part 10.4429772 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3425
0.4557 0.4557 0.3046 0.1538
free energy = -0.210342629152E+03 energy without entropy= -0.210252997879E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 6) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1534678E-01 (-0.1624442E-02)
number of electron 101.9999963 magnetization
augmentation part 10.4965540 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5149
0.8139 0.8139 0.3964 0.3964 0.1539
free energy = -0.210327282375E+03 energy without entropy= -0.210235593422E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 7) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1189188E-02 (-0.1450978E-02)
number of electron 101.9999966 magnetization
augmentation part 10.4637875 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6098
1.4503 0.6708 0.6708 0.3556 0.3556 0.1555
free energy = -0.210328471564E+03 energy without entropy= -0.210203890771E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 8) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1067371E-01 (-0.3857539E-02)
number of electron 101.9999962 magnetization
augmentation part 10.5132587 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7354
2.2179 0.7769 0.6449 0.6449 0.3541 0.3541 0.1549
free energy = -0.210339145274E+03 energy without entropy= -0.210240889245E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 9) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1762867E-02 (-0.8337806E-02)
number of electron 101.9999970 magnetization
augmentation part 10.4285104 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7113
2.1241 0.7341 0.7341 0.8176 0.1547 0.3838 0.3838 0.3583
free energy = -0.210340908141E+03 energy without entropy= -0.210204083530E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 10) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1327476E-01 (-0.1313974E-02)
number of electron 101.9999966 magnetization
augmentation part 10.4668489 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7468
2.2098 0.9606 0.7549 0.7549 0.5861 0.5861 0.1547 0.3572 0.3572
free energy = -0.210327633381E+03 energy without entropy= -0.210209836231E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 11) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.5620060E-02 (-0.2013972E-03)
number of electron 101.9999964 magnetization
augmentation part 10.4822284 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7598
2.2705 1.0619 0.7898 0.7898 0.6884 0.6884 0.1547 0.3597 0.3597 0.4348
free energy = -0.210333253441E+03 energy without entropy= -0.210221696869E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 12) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.5361169E-03 (-0.3415534E-04)
number of electron 101.9999965 magnetization
augmentation part 10.4765237 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8025
2.3410 1.3682 0.7748 0.7748 0.9055 0.8010 0.1547 0.4978 0.4978 0.3561
0.3561
free energy = -0.210333789558E+03 energy without entropy= -0.210217767903E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 13) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1915177E-03 (-0.8699211E-05)
number of electron 101.9999965 magnetization
augmentation part 10.4734424 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8501
2.5575 1.7014 0.7659 0.7659 1.0555 0.7323 0.6274 0.6274 0.1547 0.3574
0.3574 0.4986
free energy = -0.210333981075E+03 energy without entropy= -0.210216232865E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 14) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.8496101E-04 (-0.2198106E-04)
number of electron 101.9999965 magnetization
augmentation part 10.4790602 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8811
2.6186 1.8085 0.7665 0.7665 1.0652 1.0652 0.7700 0.6126 0.6126 0.1547
0.3574 0.3574 0.4988
free energy = -0.210333896114E+03 energy without entropy= -0.210219506766E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 15) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.6902879E-04 (-0.1218200E-05)
number of electron 101.9999965 magnetization
augmentation part 10.4785258 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8985
2.6111 2.0094 1.2149 1.2149 0.7658 0.7658 0.1547 0.7009 0.7009 0.3574
0.3574 0.6129 0.6129 0.4995
free energy = -0.210333965143E+03 energy without entropy= -0.210219178207E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 16) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) : 0.2025779E-05 (-0.1188816E-05)
number of electron 101.9999965 magnetization
augmentation part 10.4785258 magnetization
free energy = -0.210333963117E+03 energy without entropy= -0.210218633852E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.6991 0.5201 0.7215 0.7089
(the norm of the test charge is 1.0000)
1-111.2809 2 -59.3945 3 -58.5289 4 -58.2706 5 -58.3588
6 -58.7082 7 -58.6672 8 -59.2401 9 -59.3337 10 -59.7883
11 -59.2412 12 -41.6121 13 -41.5937 14 -41.3611 15 -41.3621
16 -41.4650 17 -41.4767 18 -41.9984 19 -41.7195 20 -41.8447
21 -41.8051 22 -41.9993 23 -43.3131 24 -39.0945 25 -44.7349
26 -42.0596 27 -41.8995 28 -41.9502 29 -42.0037 30 -42.2488
31 -41.9427 32 -42.6042 33 -42.0748 34 -40.9037 35 -41.4864
36 -42.1005 37 -42.0223 38 -79.9071 39 -77.7902 40 -73.5215
41 -75.0616
E-fermi : -4.0672 XC(G=0): -1.4166 alpha+bet : -0.7126
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.0517 2.00000
2 -25.8159 2.00000
3 -25.7233 2.00000
4 -25.6871 2.00000
5 -25.6345 2.00000
6 -23.6064 2.00000
7 -23.0010 2.00000
8 -22.3359 2.00000
9 -21.0351 2.00000
10 -19.6889 2.00000
11 -18.6122 2.00000
12 -17.6817 2.00000
13 -17.6505 2.00000
14 -17.5927 2.00000
15 -16.2331 2.00000
16 -16.1616 2.00000
17 -15.1779 2.00000
18 -13.8744 2.00000
19 -13.5059 2.00000
20 -12.9737 2.00000
21 -12.5398 2.00000
22 -11.8362 2.00000
23 -11.4783 2.00000
24 -11.3842 2.00000
25 -11.2602 2.00000
26 -11.2149 2.00000
27 -11.0760 2.00000
28 -11.0736 2.00000
29 -10.4489 2.00000
30 -10.2568 2.00000
31 -9.9081 2.00000
32 -9.7864 2.00000
33 -9.6164 2.00000
34 -9.4354 2.00000
35 -9.3453 2.00000
36 -9.2263 2.00000
37 -9.0951 2.00000
38 -8.9592 2.00000
39 -8.4357 2.00000
40 -8.2964 2.00000
41 -8.1052 2.00000
42 -7.8995 2.00000
43 -7.6934 2.00000
44 -7.3893 2.00000
45 -7.1546 2.00000
46 -6.7653 2.00000
47 -6.4756 2.00000
48 -5.5348 2.00000
49 -4.2164 1.95010
50 -4.1865 1.83704
51 -4.0959 1.24076
52 -4.0642 0.97536
53 -3.5827 -0.00325
54 -1.1910 -0.00000
55 -0.7356 -0.00000
56 -0.5731 -0.00000
57 -0.3179 -0.00000
58 0.0524 -0.00000
59 0.1076 -0.00000
60 0.2280 -0.00000
61 0.2474 -0.00000
62 0.4170 -0.00000
63 0.5235 -0.00000
64 0.6459 -0.00000
65 0.7056 -0.00000
66 0.7827 -0.00000
67 0.8298 -0.00000
68 0.9352 -0.00000
69 1.0332 -0.00000
70 1.1008 -0.00000
71 1.2210 -0.00000
72 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
-25.321 -0.021 0.021 -0.033 -0.002 7.721 0.010 -0.010
-0.021 -25.287 -0.026 -0.012 0.035 0.010 7.705 0.012
0.021 -0.026 -25.253 -0.002 -0.018 -0.010 0.012 7.689
-0.033 -0.012 -0.002 -25.255 -0.014 0.016 0.006 0.001
-0.002 0.035 -0.018 -0.014 -25.324 0.001 -0.016 0.008
7.721 0.010 -0.010 0.016 0.001 2.347 -0.004 0.003
0.010 7.705 0.012 0.006 -0.016 -0.004 2.354 -0.004
-0.010 0.012 7.689 0.001 0.008 0.003 -0.004 2.361
0.016 0.006 0.001 7.689 0.007 -0.007 -0.002 -0.002
0.001 -0.016 0.008 0.007 7.722 -0.000 0.007 -0.003
0.000 -0.003 0.002 -0.001 0.001 0.006 0.004 -0.004
0.002 0.009 -0.007 0.004 -0.003 -0.009 -0.008 0.007
-0.001 0.004 -0.000 -0.000 -0.000 0.001 0.003 -0.002
-0.000 0.001 0.004 -0.001 0.000 0.001 0.004 0.002
0.001 -0.000 0.001 0.004 -0.001 0.002 0.001 -0.002
-0.002 0.005 -0.001 -0.001 -0.000 0.002 0.006 -0.004
-0.001 0.001 0.007 -0.000 0.000 0.001 0.007 0.004
0.002 -0.001 0.002 0.006 -0.002 0.004 0.001 -0.003
total augmentation occupancy for first ion, spin component: 1
2.003 -0.000 -0.000 -0.000 -0.000 0.013 -0.003 0.003 -0.001 -0.003 0.001 -0.004 -0.008 -0.052 0.066 0.007
-0.000 2.002 -0.000 0.000 0.000 -0.003 0.010 -0.003 0.001 0.002 -0.004 -0.006 -0.070 -0.014 -0.050 0.042
-0.000 -0.000 2.003 0.000 -0.000 0.003 -0.003 0.016 0.005 -0.002 0.004 0.005 -0.013 0.018 0.080 0.008
-0.000 0.000 0.000 2.003 -0.000 -0.001 0.001 0.005 0.013 0.000 -0.003 -0.001 -0.051 0.110 -0.021 0.030
-0.000 0.000 -0.000 -0.000 2.002 -0.003 0.002 -0.002 0.000 0.007 0.001 0.004 0.056 0.024 -0.023 -0.035
0.013 -0.003 0.003 -0.001 -0.003 0.066 -0.018 0.028 -0.002 -0.015 0.001 -0.011 -0.105 -0.166 0.347 0.038
-0.003 0.010 -0.003 0.001 0.002 -0.018 0.042 -0.019 -0.001 0.003 -0.051 -0.001 -0.002 0.091 -0.135 0.000
0.003 -0.003 0.016 0.005 -0.002 0.028 -0.019 0.072 0.034 -0.008 0.036 0.003 -0.131 0.253 0.302 0.044
-0.001 0.001 0.005 0.013 0.000 -0.002 -0.001 0.034 0.072 0.009 -0.020 0.005 -0.133 0.287 0.122 0.038
-0.003 0.002 -0.002 0.000 0.007 -0.015 0.003 -0.008 0.009 0.040 0.013 0.007 0.053 0.082 -0.139 -0.011
0.001 -0.004 0.004 -0.003 0.001 0.001 -0.051 0.036 -0.020 0.013 1.828 0.050 0.125 0.020 0.061 -0.107
-0.004 -0.006 0.005 -0.001 0.004 -0.011 -0.001 0.003 0.005 0.007 0.050 0.011 0.072 0.070 -0.024 -0.022
-0.008 -0.070 -0.013 -0.051 0.056 -0.105 -0.002 -0.131 -0.133 0.053 0.125 0.072 2.208 -0.488 -0.524 -0.591
-0.052 -0.014 0.018 0.110 0.024 -0.166 0.091 0.253 0.287 0.082 0.020 0.070 -0.488 3.488 -0.037 0.160
0.066 -0.050 0.080 -0.021 -0.023 0.347 -0.135 0.302 0.122 -0.139 0.061 -0.024 -0.524 -0.037 3.102 0.245
0.007 0.042 0.008 0.030 -0.035 0.038 0.000 0.044 0.038 -0.011 -0.107 -0.022 -0.591 0.160 0.245 0.187
0.031 0.008 -0.010 -0.066 -0.014 0.043 -0.027 -0.076 -0.086 -0.025 -0.065 -0.021 0.159 -1.034 -0.026 -0.053
-0.042 0.030 -0.051 0.013 0.016 -0.108 0.039 -0.095 -0.041 0.041 -0.001 0.010 0.245 -0.027 -0.952 -0.101
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 13.24078 13.24078 13.24078
Ewald 1043.44205 3994.02119 1987.97319 31.61769 -19.72572 -382.10861
Hartree 2489.63176 5409.25570 3397.34798 116.95580 25.36624 -300.49432
E(xc) -400.81656 -401.03591 -401.07217 -0.51132 -0.31290 -0.40390
Local -4652.84699-10520.53918 -6516.29789 -160.30071 -19.62574 665.78845
n-local -113.62465 -113.79525 -112.57066 -3.54148 -1.33672 -2.12117
augment 195.09856 193.50040 194.61072 0.11564 0.67559 1.30465
Kinetic 1417.97722 1414.79881 1431.57998 14.36594 16.51677 19.62507
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.8978223 -10.5534740 -5.1880658 -1.2984295 1.5575114 1.5901700
in kB -3.7492479 -5.0099368 -2.4628745 -0.6163894 0.7393806 0.7548842
external PRESSURE = -3.7406864 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
-----------------------------------------------------------------------------------------------
0.233E+03 0.174E+03 0.528E+02 -.232E+03 -.178E+03 -.580E+02 -.168E+01 0.362E+01 0.524E+01 -.686E-02 -.739E-03 0.442E-03
0.129E+01 -.572E+02 0.134E+03 -.733E+00 0.579E+02 -.134E+03 -.342E+00 -.618E+00 0.167E+00 -.254E-02 -.120E-02 0.406E-02
0.515E+02 -.256E+03 0.441E+02 -.518E+02 0.257E+03 -.433E+02 0.367E+00 -.943E+00 -.107E+01 -.147E-02 -.525E-02 0.683E-03
-.110E+03 -.215E+03 -.113E+03 0.110E+03 0.216E+03 0.113E+03 -.397E+00 -.482E+00 -.443E+00 -.160E-02 -.339E-02 0.899E-04
-.260E+03 -.472E+02 -.451E+02 0.260E+03 0.478E+02 0.456E+02 -.562E+00 -.616E+00 -.371E+00 -.205E-02 -.168E-03 0.578E-03
-.209E+03 0.360E+02 0.156E+03 0.210E+03 -.359E+02 -.155E+03 -.641E+00 0.612E-01 -.630E+00 -.377E-02 0.175E-02 0.220E-02
0.911E+02 -.396E+02 0.259E+03 -.916E+02 0.401E+02 -.259E+03 0.361E+00 -.460E+00 0.230E+00 -.458E-03 0.773E-03 0.504E-02
0.103E+03 -.371E+02 -.268E+03 -.105E+03 0.378E+02 0.271E+03 0.218E+01 -.729E+00 -.283E+01 0.123E-02 0.845E-03 -.460E-02
-.165E+03 0.161E+03 -.157E+03 0.167E+03 -.164E+03 0.158E+03 -.195E+01 0.273E+01 -.105E+01 -.416E-02 0.710E-02 -.767E-03
-.149E+03 0.799E+02 0.133E+03 0.153E+03 -.826E+02 -.136E+03 -.430E+01 0.299E+01 0.346E+01 -.141E-02 0.190E-01 0.309E-02
0.128E+03 0.184E+03 -.762E+02 -.129E+03 -.189E+03 0.776E+02 0.156E+01 0.651E+01 -.123E+01 -.591E-02 0.119E-01 0.781E-02
-.804E+01 -.814E+02 0.622E+02 0.895E+01 0.844E+02 -.662E+02 -.961E+00 -.313E+01 0.411E+01 -.302E-03 -.148E-02 0.598E-03
0.628E+02 -.729E+02 -.164E+02 -.678E+02 0.747E+02 0.185E+02 0.494E+01 -.182E+01 -.207E+01 -.252E-03 -.133E-02 0.171E-03
-.459E+02 -.870E+02 -.133E+02 0.483E+02 0.919E+02 0.133E+02 -.248E+01 -.496E+01 0.222E-01 -.108E-03 -.118E-02 0.186E-03
-.336E+01 -.376E+02 -.825E+02 0.160E+01 0.368E+02 0.877E+02 0.177E+01 0.765E+00 -.519E+01 -.386E-03 -.772E-03 -.173E-03
-.964E+02 -.302E+02 0.105E+02 0.102E+03 0.321E+02 -.117E+02 -.513E+01 -.187E+01 0.122E+01 -.108E-03 -.558E-04 0.200E-03
-.629E+02 0.269E+02 -.562E+02 0.636E+02 -.304E+02 0.603E+02 -.667E+00 0.349E+01 -.416E+01 -.582E-03 0.325E-03 0.296E-04
-.590E+02 0.615E+02 0.335E+02 0.602E+02 -.669E+02 -.340E+02 -.119E+01 0.537E+01 0.442E+00 -.769E-03 0.112E-02 0.629E-03
-.587E+02 -.265E+02 0.839E+02 0.605E+02 0.286E+02 -.882E+02 -.174E+01 -.219E+01 0.446E+01 -.505E-03 0.139E-03 0.746E-03
-.116E+02 -.442E+02 0.873E+02 0.137E+02 0.473E+02 -.910E+02 -.214E+01 -.313E+01 0.374E+01 -.266E-03 -.172E-03 0.918E-03
0.803E+02 -.298E+02 0.445E+02 -.855E+02 0.313E+02 -.440E+02 0.529E+01 -.152E+01 -.431E+00 -.188E-04 -.304E-04 0.998E-03
0.123E+02 0.474E+02 0.748E+02 -.121E+02 -.523E+02 -.768E+02 -.107E+00 0.502E+01 0.199E+01 -.257E-03 0.976E-03 0.115E-02
0.100E+03 0.134E+02 -.689E+02 -.102E+03 -.141E+02 0.705E+02 0.338E+01 0.203E+01 -.413E+01 0.543E-03 0.454E-03 -.690E-03
0.102E+02 -.907E+01 0.190E+01 -.102E+02 0.907E+01 -.190E+01 -.988E-02 -.762E-02 0.305E-02 0.148E-03 -.423E-03 0.122E-03
0.847E+02 -.785E+01 0.650E+02 -.900E+02 0.108E+02 -.693E+02 0.571E+01 -.302E+01 0.365E+01 -.354E-03 0.310E-02 0.971E-03
0.532E+02 -.599E+02 -.458E+02 -.565E+02 0.644E+02 0.449E+02 0.325E+01 -.453E+01 0.897E+00 0.215E-03 -.227E-03 -.810E-03
0.561E+02 0.475E+02 -.609E+02 -.592E+02 -.516E+02 0.624E+02 0.314E+01 0.411E+01 -.141E+01 0.245E-03 0.838E-03 -.785E-03
-.238E+02 -.207E+02 -.901E+02 0.267E+02 0.218E+02 0.944E+02 -.304E+01 -.114E+01 -.430E+01 -.219E-03 0.149E-03 -.104E-02
-.651E+02 0.993E+01 -.748E+02 0.684E+02 -.895E+01 0.790E+02 -.336E+01 -.100E+01 -.422E+01 -.736E-03 0.101E-02 -.404E-03
-.737E+02 0.390E+02 0.126E+02 0.770E+02 -.400E+02 -.170E+02 -.325E+01 0.965E+00 0.436E+01 -.942E-03 0.170E-02 0.334E-03
0.817E+01 0.798E+02 -.472E+02 -.107E+02 -.844E+02 0.483E+02 0.265E+01 0.457E+01 -.111E+01 -.447E-03 0.187E-02 0.319E-04
-.477E+02 -.147E+02 0.628E+02 0.497E+02 0.184E+02 -.660E+02 -.243E+01 -.395E+01 0.307E+01 -.791E-03 0.222E-02 0.135E-02
-.717E+02 0.352E+02 -.301E+02 0.749E+02 -.367E+02 0.335E+02 -.355E+01 0.153E+01 -.381E+01 -.410E-03 0.460E-02 0.863E-03
-.206E+02 0.121E+02 0.504E+02 0.207E+02 -.147E+02 -.519E+02 -.205E+00 0.788E+00 0.142E+01 -.151E-03 0.123E-01 0.666E-03
0.307E+02 0.734E+02 0.232E+02 -.304E+02 -.780E+02 -.268E+02 -.288E+00 0.460E+01 0.345E+01 -.404E-02 0.256E-02 0.300E-02
0.808E+02 0.222E+02 -.290E+02 -.855E+02 -.213E+02 0.308E+02 0.502E+01 -.105E+01 -.192E+01 -.931E-03 0.198E-02 0.107E-02
-.207E+02 0.508E+02 -.633E+02 0.241E+02 -.520E+02 0.676E+02 -.352E+01 0.134E+01 -.422E+01 -.936E-03 0.237E-02 0.216E-02
0.428E+03 -.216E+03 -.343E+02 -.429E+03 0.241E+03 0.129E+02 -.902E+00 -.262E+02 0.238E+02 0.121E-02 -.118E-02 -.608E-03
-.632E+02 0.223E+03 0.114E+03 0.639E+02 -.236E+03 -.114E+03 -.703E+00 0.156E+02 -.595E+00 -.388E-03 0.146E-02 0.465E-03
-.826E+02 -.279E+02 -.221E+03 0.894E+02 0.431E+02 0.211E+03 -.680E+01 -.153E+02 0.963E+01 -.315E-02 0.259E-02 -.299E-02
0.109E+03 0.621E+02 0.665E+02 -.105E+03 -.544E+02 -.561E+02 -.267E+01 -.858E+01 -.100E+02 0.589E-03 0.189E-01 0.403E-02
-----------------------------------------------------------------------------------------------
0.155E+02 0.211E+02 -.202E+02 0.114E-12 -.114E-12 0.639E-13 -.154E+02 -.212E+02 0.202E+02 -.431E-01 0.845E-01 0.318E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.70773 7.74356 8.23603 -0.155083 0.038858 0.037114
8.74642 9.08901 6.74362 0.209895 0.047583 0.283322
8.76087 10.51714 7.31178 0.030596 0.012083 -0.246432
9.93245 10.57713 8.30417 0.045409 0.010874 0.007393
10.89880 9.43203 7.88595 -0.053420 -0.052290 0.098360
10.23873 8.75072 6.67417 0.016603 0.178143 -0.317190
7.96786 8.92313 5.46005 -0.140310 0.006113 -0.343185
7.64454 7.83471 11.27651 0.110336 -0.016313 0.233007
9.39356 6.43680 10.35786 0.035711 -0.048130 0.059964
9.01468 4.77581 6.54279 -0.013395 0.233008 1.092874
7.22888 3.82805 7.85638 -0.230794 0.893577 0.262759
8.97525 11.16567 6.43017 -0.056677 -0.047962 0.162355
7.80225 10.86080 7.71972 -0.073136 -0.008393 0.035121
10.42466 11.56127 8.29037 -0.054835 -0.049557 -0.008391
9.57378 10.41556 9.33100 0.001851 0.002426 0.029554
11.90223 9.79961 7.63761 0.034689 0.010028 -0.004399
11.02075 8.71876 8.71706 0.008817 0.016238 -0.034595
10.45968 7.67934 6.59396 0.063229 -0.075002 -0.035739
10.59926 9.22175 5.73077 0.043149 -0.117283 0.148611
8.42424 9.57606 4.68768 -0.080058 -0.080780 0.032730
6.90968 9.22156 5.56008 0.122052 -0.022020 0.022515
7.99563 7.88892 5.07468 0.021483 0.087350 -0.008371
5.43479 8.42282 9.29727 1.811320 1.334812 -2.465353
2.31963 11.22883 7.52291 -0.005141 -0.012790 0.005486
6.96508 5.43641 6.58486 0.412850 -0.113665 -0.703946
7.00916 8.70990 11.08634 -0.017038 0.034675 -0.022324
6.99816 6.97796 11.55699 0.000789 -0.005823 0.026168
8.27787 8.06256 12.15900 -0.085836 -0.013487 -0.062984
10.06251 6.64517 11.21202 0.018309 -0.016074 0.027038
10.02326 6.25806 9.47174 0.004956 -0.000240 0.025897
8.84382 5.50148 10.58423 0.078213 -0.046743 0.036216
9.46444 5.57787 5.93185 -0.437906 -0.239173 -0.201883
9.73244 4.48905 7.35154 -0.435565 0.102471 -0.457175
9.04166 3.65010 5.90557 -0.133006 -1.820225 -0.070367
7.25168 2.95461 7.17965 0.027302 0.064961 -0.148225
6.21484 4.06412 8.23698 0.307739 -0.180383 -0.036216
7.91618 3.59826 8.68238 -0.101324 0.081615 0.048904
6.03941 8.83433 8.51431 -1.975207 -1.296789 2.475656
8.99704 2.33035 5.99558 0.046911 1.983306 -0.258812
8.50362 7.56369 10.13992 0.006051 -0.001270 -0.049762
7.73468 5.03087 7.11644 0.590469 -0.873734 0.324306
-----------------------------------------------------------------------------------
total drift: 0.019659 -0.000240 -0.007945
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -210.3339631173 eV
energy without entropy= -210.2186338522 energy(sigma->0) = -210.29552003
d Force =-0.1262627E+00[-0.126E+00,-0.126E+00] d Energy =-0.1263344E+00 0.717E-04
d Force = 0.3018041E+01[ 0.284E+01, 0.319E+01] d Ewald = 0.3016725E+01 0.132E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.173E+01 g(Stress)= 0.000E+00
retain information from N= 8 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 42.4485
eigenvalue spectrum of G is332.1778 2.4935 1.4466 1.4466 0.9801 0.1241 0.4598 0.4598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.6456088E-01 (-0.5995147E+01)
number of electron 101.9999952 magnetization
augmentation part 10.3728173 magnetization
free energy = -0.210269404262E+03 energy without entropy= -0.210199217802E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 2) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.6317311E+01 (-0.9016995E+01)
number of electron 101.9999914 magnetization
augmentation part 10.8628888 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3648
0.3648
free energy = -0.216586714891E+03 energy without entropy= -0.216598315342E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 3) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.5437914E+01 (-0.4569004E+00)
number of electron 101.9999924 magnetization
augmentation part 10.7204164 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6369
0.6369 0.6369
free energy = -0.211148801043E+03 energy without entropy= -0.211167430214E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 4) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.3237793E+00 (-0.3100262E+01)
number of electron 101.9999971 magnetization
augmentation part 10.1381305 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5138
0.7678 0.3868 0.3868
free energy = -0.211472580363E+03 energy without entropy= -0.211345522460E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 5) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.4136096E+00 (-0.2919115E+01)
number of electron 101.9999922 magnetization
augmentation part 10.7536581 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6254
0.8947 0.8947 0.3561 0.3561
free energy = -0.211058970788E+03 energy without entropy= -0.211082482340E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 6) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.9872079E-01 (-0.1395013E+01)
number of electron 101.9999945 magnetization
augmentation part 10.4790805 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5221
0.8647 0.8647 0.3569 0.3569 0.1672
free energy = -0.211157691574E+03 energy without entropy= -0.211196182969E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 7) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.5764612E+00 (-0.1088666E+00)
number of electron 101.9999951 magnetization
augmentation part 10.4442251 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4937
0.9300 0.9300 0.3671 0.3671 0.2277 0.1404
free energy = -0.210581230337E+03 energy without entropy= -0.210631550281E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 8) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1748922E-01 (-0.3698894E-02)
number of electron 101.9999951 magnetization
augmentation part 10.4492766 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4523
0.9275 0.9275 0.3686 0.3686 0.2297 0.1719 0.1719
free energy = -0.210598719555E+03 energy without entropy= -0.210654294504E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 9) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.1669417E-01 (-0.2506954E-03)
number of electron 101.9999951 magnetization
augmentation part 10.4476386 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4473
0.9203 0.9203 0.3368 0.3627 0.3627 0.2366 0.2197 0.2197
free energy = -0.210615413722E+03 energy without entropy= -0.210670268035E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 10) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.2283461E+00 (-0.2816847E-02)
number of electron 101.9999952 magnetization
augmentation part 10.4372319 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6738
1.3930 0.9445 0.9445 0.7140 0.3932 0.3932 0.4850 0.4850 0.3122
free energy = -0.210387067587E+03 energy without entropy= -0.210423844748E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 11) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1055906E+00 (-0.6703588E+00)
number of electron 101.9999933 magnetization
augmentation part 10.6172029 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6712
0.9502 0.9502 1.2610 1.2610 0.4014 0.4014 0.4405 0.4405 0.3328 0.2733
free energy = -0.210281477035E+03 energy without entropy= -0.210364972123E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 12) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.4527682E+00 (-0.4304086E-01)
number of electron 101.9999929 magnetization
augmentation part 10.6706219 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6699
1.6606 0.9046 0.9046 0.9446 0.4783 0.4783 0.4198 0.4198 0.4178 0.4178
0.3222
free energy = -0.210734245226E+03 energy without entropy= -0.210804412325E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 13) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.5032299E-01 (-0.1238816E-01)
number of electron 101.9999932 magnetization
augmentation part 10.6325676 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6952
1.7439 0.8636 0.8636 0.8543 0.8543 0.7842 0.3995 0.3995 0.4847 0.4847
0.3048 0.3048
free energy = -0.210683922237E+03 energy without entropy= -0.210743838059E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 14) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.1900039E+00 (-0.3200444E-02)
number of electron 101.9999936 magnetization
augmentation part 10.5705220 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7290
1.7549 0.8500 0.8500 1.0887 1.0887 0.7394 0.7394 0.4025 0.4025 0.4638
0.4638 0.3168 0.3168
free energy = -0.210493918354E+03 energy without entropy= -0.210467452302E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 15) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2175194E+00 (-0.5245963E-01)
number of electron 101.9999939 magnetization
augmentation part 10.5327362 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7415
2.0229 1.3172 1.3172 0.8563 0.8563 0.6536 0.5255 0.5255 0.4020 0.4020
0.4501 0.3898 0.3310 0.3310
free energy = -0.210276398927E+03 energy without entropy= -0.210200528365E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 16) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.1178288E+00 (-0.8092804E-01)
number of electron 101.9999949 magnetization
augmentation part 10.4071218 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6933
2.0496 1.2931 1.2931 0.8564 0.8564 0.6760 0.5297 0.5297 0.4011 0.4011
0.4000 0.3372 0.3443 0.3443 0.0876
free energy = -0.210158570105E+03 energy without entropy= -0.210019096640E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 17) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.4282513E-01 (-0.1429394E-02)
number of electron 101.9999950 magnetization
augmentation part 10.3993877 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7015
2.0290 0.8581 0.8581 1.1886 1.1886 0.5597 0.5597 0.6466 0.6466 0.4038
0.4038 0.4831 0.4831 0.3097 0.3032 0.3032
free energy = -0.210115744971E+03 energy without entropy= -0.209975317626E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 18) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.4533029E-01 (-0.1757709E-01)
number of electron 101.9999947 magnetization
augmentation part 10.4574634 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7415
2.1563 0.8661 0.8661 1.0033 1.0033 0.9385 0.9385 0.7701 0.7701 0.6038
0.4033 0.4033 0.4749 0.4749 0.3114 0.3114 0.3097
free energy = -0.210070414683E+03 energy without entropy= -0.209915803333E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 19) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.5539012E-01 (-0.6845392E-02)
number of electron 101.9999946 magnetization
augmentation part 10.4814216 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7368
2.2108 0.8653 0.8653 0.9492 0.9492 0.9255 0.9255 0.8644 0.8644 0.5948
0.5948 0.4034 0.4034 0.4635 0.4635 0.3125 0.3125 0.2940
free energy = -0.210125804799E+03 energy without entropy= -0.209984828460E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 20) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.3058787E-01 (-0.3478866E-03)
number of electron 101.9999945 magnetization
augmentation part 10.4853042 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7679
2.2915 0.8647 0.8647 0.9320 0.9320 1.1212 1.1212 0.9683 0.9683 0.7650
0.4035 0.4035 0.5395 0.5395 0.4755 0.4755 0.3127 0.3127 0.2993
free energy = -0.210156392666E+03 energy without entropy= -0.210016086481E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 21) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.3045817E-02 (-0.1358359E-02)
number of electron 101.9999948 magnetization
augmentation part 10.4499865 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7751
2.2914 0.8647 0.8647 1.2313 1.2313 0.8950 0.8950 1.0894 1.0894 0.8026
0.6000 0.6000 0.4034 0.4034 0.4769 0.4769 0.3667 0.3128 0.3128 0.2936
free energy = -0.210159438483E+03 energy without entropy= -0.210006585908E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 22) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1406614E-01 (-0.9288003E-03)
number of electron 101.9999945 magnetization
augmentation part 10.4803843 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8041
2.3970 1.4410 1.4410 0.8647 0.8647 1.1852 1.1852 0.9011 0.9011 0.7245
0.7245 0.6038 0.6038 0.4034 0.4034 0.4742 0.4742 0.3714 0.3122 0.3122
0.2984
free energy = -0.210145372342E+03 energy without entropy= -0.209999129976E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 23) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.3629818E-02 (-0.5546413E-03)
number of electron 101.9999944 magnetization
augmentation part 10.4958958 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8239
2.2003 2.2003 0.8647 0.8647 0.9132 0.9132 1.0491 1.0491 1.1210 1.1210
0.8192 0.8192 0.4034 0.4034 0.5727 0.5727 0.4731 0.4731 0.3695 0.3126
0.3126 0.2971
free energy = -0.210149002160E+03 energy without entropy= -0.210011257397E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 24) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1004393E-02 (-0.9153144E-04)
number of electron 101.9999945 magnetization
augmentation part 10.4870643 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8355
2.2018 1.5486 1.5486 0.8647 0.8647 1.4748 0.9116 0.9116 1.0559 1.0559
0.9341 0.9341 0.6258 0.6104 0.6104 0.4034 0.4034 0.4737 0.4737 0.3860
0.3125 0.3125 0.2973
free energy = -0.210150006553E+03 energy without entropy= -0.210008497759E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 25) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.4375025E-03 (-0.1066130E-03)
number of electron 101.9999944 magnetization
augmentation part 10.4928918 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8953
3.0541 2.0205 0.8647 0.8647 1.5324 1.5324 0.9122 0.9122 1.2562 1.0478
1.0478 0.7274 0.7274 0.6756 0.6271 0.6271 0.4034 0.4034 0.4733 0.4733
0.3812 0.3125 0.3125 0.2973
free energy = -0.210150444056E+03 energy without entropy= -0.210010424445E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 26) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1241925E-03 (-0.2955706E-04)
number of electron 101.9999944 magnetization
augmentation part 10.4890259 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9146
2.7160 2.7160 1.6572 1.6572 0.8647 0.8647 0.9132 0.9132 1.0463 1.0463
0.8314 0.8314 0.8660 0.8660 0.7717 0.6224 0.6224 0.4034 0.4034 0.4734
0.4734 0.3824 0.3125 0.3125 0.2973
free energy = -0.210150568248E+03 energy without entropy= -0.210009100250E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 27) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.2207659E-03 (-0.5506779E-04)
number of electron 101.9999944 magnetization
augmentation part 10.4920463 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9452
3.4626 2.3655 1.7595 1.7595 0.8647 0.8647 0.9132 0.9132 1.0499 1.0499
1.0537 1.0537 0.9947 0.7707 0.7707 0.4034 0.4034 0.6169 0.6169 0.6376
0.4734 0.4734 0.3825 0.3125 0.3125 0.2973
free energy = -0.210150347482E+03 energy without entropy= -0.210010716502E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 28) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.4017470E-03 (-0.2895741E-04)
number of electron 101.9999944 magnetization
augmentation part 10.4885371 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9273
3.2138 1.9502 1.9502 1.6175 1.6175 0.8647 0.8647 0.9132 0.9132 1.0536
1.0536 0.9764 0.9764 0.7679 0.7679 0.4034 0.4034 0.6311 0.6311 0.6075
0.6075 0.4735 0.4735 0.3824 0.3125 0.3125 0.2973
free energy = -0.210150749229E+03 energy without entropy= -0.210009994092E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 29) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) : 0.8339301E-04 (-0.5122611E-04)
number of electron 101.9999944 magnetization
augmentation part 10.4921413 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9642
3.0185 3.0185 1.7306 1.7306 0.8647 0.8647 1.5419 0.9132 0.9132 1.0472
1.0472 1.1739 1.1739 0.8255 0.8255 0.7144 0.7144 0.4034 0.4034 0.6218
0.6218 0.4734 0.4734 0.5788 0.3824 0.3125 0.3125 0.2973
free energy = -0.210150665836E+03 energy without entropy= -0.210011157126E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 30) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.5226588E-04 (-0.1928582E-04)
number of electron 101.9999944 magnetization
augmentation part 10.4931594 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9792
3.0882 3.0882 2.2248 0.8647 0.8647 1.5905 1.5905 0.9132 0.9132 1.0492
1.0492 1.1835 1.1835 0.9000 0.9000 0.7339 0.7339 0.4034 0.4034 0.6153
0.6153 0.6189 0.6189 0.4734 0.4734 0.3125 0.3125 0.2973 0.3824
free energy = -0.210150718102E+03 energy without entropy= -0.210011502674E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 31) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.2498892E-04 (-0.1260031E-04)
number of electron 101.9999944 magnetization
augmentation part 10.4917632 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0170
4.0232 2.8675 2.2226 1.8335 1.8335 0.8647 0.8647 0.9132 0.9132 1.0516
1.0516 1.2111 1.2111 0.9527 0.8375 0.8375 0.7339 0.7339 0.4034 0.4034
0.6139 0.6139 0.6327 0.6327 0.4734 0.4734 0.3125 0.3125 0.2973 0.3824
free energy = -0.210150743091E+03 energy without entropy= -0.210011169860E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 32) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.9338190E-05 (-0.1781099E-05)
number of electron 101.9999944 magnetization
augmentation part 10.4917632 magnetization
free energy = -0.210150752429E+03 energy without entropy= -0.210011322873E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.6991 0.5201 0.7215 0.7089
(the norm of the test charge is 1.0000)
1-111.4156 2 -59.4719 3 -58.5662 4 -58.2899 5 -58.3750
6 -58.7239 7 -58.6821 8 -59.2775 9 -59.3519 10 -59.2338
11 -59.1280 12 -41.7158 13 -41.5912 14 -41.4017 15 -41.4006
16 -41.4335 17 -41.5613 18 -41.9439 19 -41.8447 20 -41.8849
21 -41.8540 22 -42.0321 23 -43.5656 24 -39.1455 25 -44.1539
26 -42.0684 27 -41.9351 28 -42.0639 29 -42.0438 30 -42.2368
31 -41.9696 32 -42.2908 33 -41.8942 34 -41.1257 35 -41.4764
36 -41.9419 37 -41.9153 38 -79.9898 39 -77.8490 40 -73.5826
41 -74.8083
E-fermi : -4.1064 XC(G=0): -1.4114 alpha+bet : -0.7126
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.1787 2.00000
2 -25.9508 2.00000
3 -25.8547 2.00000
4 -25.8205 2.00000
5 -25.7621 2.00000
6 -23.4511 2.00000
7 -23.1908 2.00000
8 -22.3821 2.00000
9 -21.0755 2.00000
10 -19.3866 2.00000
11 -18.6067 2.00000
12 -17.7067 2.00000
13 -17.6256 2.00000
14 -17.5713 2.00000
15 -16.2782 2.00000
16 -15.9209 2.00000
17 -15.2334 2.00000
18 -13.9079 2.00000
19 -13.5696 2.00000
20 -12.7484 2.00000
21 -12.5563 2.00000
22 -11.8620 2.00000
23 -11.4979 2.00000
24 -11.3251 2.00000
25 -11.2794 2.00000
26 -11.2548 2.00000
27 -11.1441 2.00000
28 -11.1347 2.00000
29 -10.4912 2.00000
30 -10.3207 2.00000
31 -9.9374 2.00000
32 -9.6829 2.00000
33 -9.5277 2.00000
34 -9.3618 2.00000
35 -9.2882 2.00000
36 -9.1986 2.00000
37 -9.0759 2.00000
38 -9.0187 2.00000
39 -8.4056 2.00000
40 -8.3037 2.00000
41 -8.1258 2.00000
42 -7.9367 2.00000
43 -7.7630 2.00000
44 -7.4481 2.00000
45 -7.1343 2.00000
46 -6.7895 2.00000
47 -6.4426 2.00000
48 -5.5525 2.00000
49 -4.2142 1.78178
50 -4.2069 1.74300
51 -4.1435 1.30803
52 -4.1276 1.17825
53 -3.6845 -0.01105
54 -1.1943 -0.00000
55 -0.7398 -0.00000
56 -0.5733 -0.00000
57 -0.3298 -0.00000
58 0.0400 -0.00000
59 0.0913 -0.00000
60 0.2387 -0.00000
61 0.2571 -0.00000
62 0.4199 -0.00000
63 0.5253 -0.00000
64 0.6776 -0.00000
65 0.7046 -0.00000
66 0.7868 -0.00000
67 0.8468 -0.00000
68 0.9391 -0.00000
69 1.0395 -0.00000
70 1.1119 -0.00000
71 1.2161 -0.00000
72 1.2391 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-25.433 -0.022 0.023 -0.035 -0.002 7.781 0.010 -0.011
-0.022 -25.396 -0.027 -0.013 0.036 0.010 7.764 0.012
0.023 -0.027 -25.360 -0.002 -0.018 -0.011 0.012 7.746
-0.035 -0.013 -0.002 -25.362 -0.015 0.016 0.007 0.001
-0.002 0.036 -0.018 -0.015 -25.435 0.001 -0.017 0.009
7.781 0.010 -0.011 0.016 0.001 2.320 -0.004 0.003
0.010 7.764 0.012 0.007 -0.017 -0.004 2.328 -0.005
-0.011 0.012 7.746 0.001 0.009 0.003 -0.005 2.335
0.016 0.007 0.001 7.748 0.007 -0.008 -0.002 -0.002
0.001 -0.017 0.009 0.007 7.782 -0.000 0.008 -0.004
0.000 -0.003 0.003 -0.001 0.001 0.006 0.004 -0.004
0.002 0.009 -0.008 0.004 -0.003 -0.010 -0.008 0.008
-0.002 0.003 0.000 -0.000 0.001 0.001 0.004 -0.002
-0.000 -0.001 0.004 -0.002 0.000 0.001 0.004 0.003
-0.001 -0.000 0.002 0.003 -0.002 0.002 0.001 -0.002
-0.004 0.004 0.001 -0.001 0.002 0.002 0.007 -0.004
-0.001 -0.001 0.006 -0.002 0.000 0.001 0.007 0.004
-0.000 -0.001 0.003 0.005 -0.004 0.004 0.001 -0.004
total augmentation occupancy for first ion, spin component: 1
2.002 -0.000 -0.000 -0.000 -0.000 0.012 -0.003 0.003 -0.001 -0.003 0.002 -0.004 0.002 -0.052 0.077 0.001
-0.000 2.002 -0.000 0.000 0.000 -0.003 0.010 -0.003 0.001 0.002 -0.004 -0.006 -0.065 -0.003 -0.050 0.039
-0.000 -0.000 2.003 0.001 -0.000 0.003 -0.003 0.015 0.005 -0.002 0.004 0.006 -0.019 0.027 0.077 0.012
-0.000 0.000 0.001 2.003 -0.000 -0.001 0.001 0.005 0.013 0.000 -0.003 -0.001 -0.051 0.119 -0.014 0.030
-0.000 0.000 -0.000 -0.000 2.001 -0.003 0.002 -0.002 0.000 0.006 0.002 0.004 0.046 0.025 -0.018 -0.029
0.012 -0.003 0.003 -0.001 -0.003 0.066 -0.019 0.028 -0.002 -0.015 0.002 -0.011 -0.096 -0.165 0.343 0.036
-0.003 0.010 -0.003 0.001 0.002 -0.019 0.043 -0.020 -0.001 0.003 -0.054 -0.001 -0.001 0.090 -0.134 0.001
0.003 -0.003 0.015 0.005 -0.002 0.028 -0.020 0.074 0.035 -0.008 0.039 0.003 -0.128 0.259 0.302 0.043
-0.001 0.001 0.005 0.013 0.000 -0.002 -0.001 0.035 0.072 0.009 -0.020 0.005 -0.131 0.291 0.125 0.038
-0.003 0.002 -0.002 0.000 0.006 -0.015 0.003 -0.008 0.009 0.040 0.015 0.007 0.055 0.084 -0.142 -0.012
0.002 -0.004 0.004 -0.003 0.002 0.002 -0.054 0.039 -0.020 0.015 1.820 0.051 0.148 0.039 0.076 -0.112
-0.004 -0.006 0.006 -0.001 0.004 -0.011 -0.001 0.003 0.005 0.007 0.051 0.011 0.069 0.071 -0.024 -0.021
0.002 -0.065 -0.019 -0.051 0.046 -0.096 -0.001 -0.128 -0.131 0.055 0.148 0.069 2.166 -0.504 -0.513 -0.582
-0.052 -0.003 0.027 0.119 0.025 -0.165 0.090 0.259 0.291 0.084 0.039 0.071 -0.504 3.501 -0.028 0.162
0.077 -0.050 0.077 -0.014 -0.018 0.343 -0.134 0.302 0.125 -0.142 0.076 -0.024 -0.513 -0.028 3.082 0.239
0.001 0.039 0.012 0.030 -0.029 0.036 0.001 0.043 0.038 -0.012 -0.112 -0.021 -0.582 0.162 0.239 0.183
0.031 0.001 -0.015 -0.071 -0.015 0.042 -0.027 -0.078 -0.087 -0.025 -0.073 -0.022 0.162 -1.037 -0.030 -0.054
-0.049 0.030 -0.048 0.009 0.012 -0.106 0.039 -0.095 -0.042 0.042 -0.007 0.009 0.239 -0.031 -0.946 -0.098
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 13.24078 13.24078 13.24078
Ewald 1025.56077 3998.24027 1994.64470 41.62001 -20.91358 -386.15863
Hartree 2477.61665 5416.67360 3394.85679 119.34602 24.95789 -302.12245
E(xc) -401.14854 -401.33832 -401.32835 -0.48591 -0.28657 -0.40308
Local -4622.72769-10534.28067 -6516.92420 -170.56066 -19.28755 670.72144
n-local -114.27038 -116.06137 -113.24939 -3.68661 -1.94184 -2.13068
augment 194.96413 194.05240 194.38490 0.04854 0.90893 1.30366
Kinetic 1419.46931 1422.12886 1430.04258 13.38320 17.35743 19.93110
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.2949687 -7.3444470 -4.3321827 -0.3354159 0.7947052 1.1413719
in kB -3.4630618 -3.4865501 -2.0565703 -0.1592284 0.3772618 0.5418312
external PRESSURE = -3.0020607 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
-----------------------------------------------------------------------------------------------
0.233E+03 0.173E+03 0.563E+02 -.231E+03 -.176E+03 -.611E+02 -.220E+01 0.262E+01 0.478E+01 -.160E-01 0.194E-01 0.519E-02
0.283E+01 -.560E+02 0.134E+03 -.238E+01 0.567E+02 -.134E+03 -.524E+00 -.710E+00 0.153E+00 -.304E-02 0.172E-02 0.224E-02
0.521E+02 -.255E+03 0.442E+02 -.525E+02 0.256E+03 -.432E+02 0.270E+00 -.976E+00 -.859E+00 -.303E-02 -.305E-02 0.162E-02
-.109E+03 -.215E+03 -.113E+03 0.110E+03 0.216E+03 0.113E+03 -.440E+00 -.533E+00 -.469E+00 0.710E-03 -.277E-02 0.113E-02
-.260E+03 -.466E+02 -.451E+02 0.260E+03 0.472E+02 0.454E+02 -.461E+00 -.433E+00 -.537E+00 0.273E-02 0.140E-02 0.105E-02
-.209E+03 0.356E+02 0.156E+03 0.210E+03 -.358E+02 -.156E+03 -.701E+00 -.946E-01 -.334E+00 0.931E-03 0.348E-02 0.178E-02
0.908E+02 -.393E+02 0.257E+03 -.912E+02 0.398E+02 -.257E+03 0.459E+00 -.392E+00 0.404E+00 -.408E-02 0.302E-02 0.232E-02
0.102E+03 -.373E+02 -.268E+03 -.105E+03 0.380E+02 0.271E+03 0.205E+01 -.711E+00 -.303E+01 -.190E-02 0.298E-02 -.138E-02
-.166E+03 0.161E+03 -.157E+03 0.168E+03 -.164E+03 0.158E+03 -.198E+01 0.280E+01 -.111E+01 -.122E-02 0.636E-02 0.220E-02
-.144E+03 0.762E+02 0.137E+03 0.148E+03 -.791E+02 -.140E+03 -.382E+01 0.373E+01 0.435E+01 -.973E-03 0.387E-01 0.734E-02
0.131E+03 0.188E+03 -.759E+02 -.133E+03 -.194E+03 0.776E+02 0.129E+01 0.583E+01 -.854E+00 -.174E-01 0.184E-01 0.173E-01
-.795E+01 -.816E+02 0.624E+02 0.892E+01 0.849E+02 -.666E+02 -.976E+00 -.321E+01 0.418E+01 -.556E-03 -.144E-02 0.449E-03
0.627E+02 -.726E+02 -.164E+02 -.675E+02 0.744E+02 0.184E+02 0.486E+01 -.181E+01 -.207E+01 -.172E-02 -.960E-03 0.346E-03
-.458E+02 -.871E+02 -.133E+02 0.483E+02 0.921E+02 0.132E+02 -.249E+01 -.500E+01 0.295E-01 0.633E-03 -.142E-02 0.443E-03
-.324E+01 -.376E+02 -.825E+02 0.144E+01 0.368E+02 0.878E+02 0.177E+01 0.769E+00 -.521E+01 -.102E-03 -.475E-03 0.806E-04
-.961E+02 -.302E+02 0.106E+02 0.101E+03 0.320E+02 -.118E+02 -.505E+01 -.185E+01 0.123E+01 0.154E-02 0.262E-03 0.265E-03
-.631E+02 0.271E+02 -.563E+02 0.638E+02 -.308E+02 0.607E+02 -.701E+00 0.356E+01 -.424E+01 0.591E-03 0.842E-03 0.128E-03
-.589E+02 0.612E+02 0.333E+02 0.601E+02 -.664E+02 -.338E+02 -.118E+01 0.530E+01 0.398E+00 0.340E-03 0.186E-02 0.481E-03
-.591E+02 -.266E+02 0.842E+02 0.610E+02 0.288E+02 -.889E+02 -.183E+01 -.225E+01 0.460E+01 0.478E-03 0.479E-03 0.430E-03
-.117E+02 -.443E+02 0.871E+02 0.138E+02 0.474E+02 -.909E+02 -.217E+01 -.316E+01 0.375E+01 -.705E-03 0.106E-03 0.440E-03
0.804E+02 -.298E+02 0.441E+02 -.857E+02 0.314E+02 -.436E+02 0.533E+01 -.155E+01 -.468E+00 -.169E-02 0.716E-03 0.850E-03
0.122E+02 0.476E+02 0.746E+02 -.120E+02 -.527E+02 -.767E+02 -.135E+00 0.508E+01 0.199E+01 -.886E-03 0.171E-02 0.455E-03
0.102E+03 0.138E+02 -.708E+02 -.104E+03 -.150E+02 0.734E+02 0.371E+01 0.220E+01 -.454E+01 -.192E-02 0.186E-02 -.872E-03
0.102E+02 -.906E+01 0.190E+01 -.102E+02 0.906E+01 -.190E+01 -.896E-02 -.822E-02 0.341E-02 -.184E-03 -.453E-03 0.158E-03
0.819E+02 -.656E+01 0.660E+02 -.858E+02 0.862E+01 -.694E+02 0.503E+01 -.265E+01 0.351E+01 -.253E-02 0.447E-02 0.106E-02
0.531E+02 -.598E+02 -.457E+02 -.563E+02 0.642E+02 0.448E+02 0.322E+01 -.448E+01 0.913E+00 -.750E-03 0.454E-03 -.527E-03
0.562E+02 0.475E+02 -.608E+02 -.593E+02 -.516E+02 0.622E+02 0.315E+01 0.412E+01 -.139E+01 -.483E-03 0.106E-02 -.270E-03
-.240E+02 -.208E+02 -.905E+02 0.272E+02 0.221E+02 0.950E+02 -.311E+01 -.118E+01 -.441E+01 -.378E-03 0.529E-03 -.428E-03
-.652E+02 0.983E+01 -.749E+02 0.686E+02 -.882E+01 0.791E+02 -.338E+01 -.102E+01 -.424E+01 -.951E-04 0.112E-02 0.151E-03
-.737E+02 0.390E+02 0.126E+02 0.769E+02 -.399E+02 -.169E+02 -.323E+01 0.962E+00 0.435E+01 -.363E-04 0.201E-02 0.104E-02
0.812E+01 0.799E+02 -.472E+02 -.107E+02 -.846E+02 0.484E+02 0.265E+01 0.460E+01 -.111E+01 -.322E-03 0.175E-02 0.876E-03
-.475E+02 -.160E+02 0.618E+02 0.495E+02 0.200E+02 -.649E+02 -.240E+01 -.410E+01 0.289E+01 0.202E-03 0.558E-02 0.513E-03
-.724E+02 0.345E+02 -.309E+02 0.760E+02 -.359E+02 0.349E+02 -.358E+01 0.137E+01 -.406E+01 0.159E-02 0.780E-02 0.378E-02
-.198E+02 0.297E+02 0.528E+02 0.197E+02 -.344E+02 -.554E+02 -.139E+00 0.340E+01 0.213E+01 -.139E-03 0.220E-01 0.700E-04
0.309E+02 0.740E+02 0.234E+02 -.306E+02 -.787E+02 -.271E+02 -.195E+00 0.468E+01 0.337E+01 -.999E-02 0.457E-02 0.674E-02
0.807E+02 0.234E+02 -.291E+02 -.850E+02 -.226E+02 0.308E+02 0.489E+01 -.856E+00 -.193E+01 -.284E-02 0.239E-02 0.203E-02
-.201E+02 0.518E+02 -.638E+02 0.235E+02 -.533E+02 0.683E+02 -.343E+01 0.143E+01 -.427E+01 -.253E-02 0.333E-02 0.500E-02
0.426E+03 -.214E+03 -.324E+02 -.426E+03 0.239E+03 0.984E+01 -.141E+01 -.265E+02 0.245E+02 -.142E-01 0.836E-02 -.165E-02
-.607E+02 0.211E+03 0.111E+03 0.618E+02 -.219E+03 -.112E+03 -.109E+01 0.867E+01 0.305E+00 -.124E-02 -.399E-02 0.782E-03
-.823E+02 -.277E+02 -.222E+03 0.892E+02 0.430E+02 0.212E+03 -.691E+01 -.153E+02 0.941E+01 -.289E-02 0.529E-02 0.537E-03
0.102E+03 0.567E+02 0.628E+02 -.980E+02 -.463E+02 -.530E+02 -.439E+01 -.956E+01 -.107E+02 -.125E-01 0.304E-01 0.117E-01
-----------------------------------------------------------------------------------------------
0.194E+02 0.270E+02 -.215E+02 0.583E-12 0.142E-12 -.426E-13 -.193E+02 -.272E+02 0.214E+02 -.965E-01 0.190E+00 0.759E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.71181 7.74049 8.23930 -0.078070 0.022009 -0.004244
8.75073 9.08827 6.74894 -0.080324 -0.018994 -0.131534
8.76165 10.51566 7.30719 -0.106480 0.027394 0.153075
9.93322 10.57774 8.30541 -0.013215 -0.069701 -0.075438
10.89710 9.42931 7.88987 0.087545 0.191348 -0.235213
10.23811 8.75463 6.66704 0.103184 -0.219050 0.151347
7.96479 8.92198 5.45460 0.061379 0.049034 -0.028814
7.64641 7.83451 11.28072 -0.122995 0.011312 -0.068387
9.39392 6.43522 10.35965 0.068159 -0.042337 -0.074731
9.02160 4.75108 6.51506 0.092689 0.857504 1.208200
7.24017 3.84851 7.84347 -0.715490 0.198962 0.928172
8.97393 11.16330 6.43334 -0.016859 0.035936 -0.000447
7.80017 10.86171 7.72042 0.056441 -0.063509 -0.038582
10.42322 11.56020 8.29023 -0.012055 0.010746 -0.009621
9.57422 10.41624 9.33062 -0.028039 0.005689 0.065732
11.90377 9.80015 7.63707 -0.093670 -0.044745 0.048441
11.02098 8.72055 8.71515 0.012521 -0.135102 0.105451
10.46122 7.67690 6.59280 0.018165 0.112109 -0.051265
10.59976 9.21951 5.73364 0.111113 0.025771 -0.086049
8.42322 9.57543 4.68713 -0.063122 -0.052432 0.000883
6.91115 9.22199 5.56050 0.026817 -0.005307 0.015364
7.99627 7.88971 5.07379 0.010859 0.008705 -0.044917
5.44207 8.42649 9.28751 1.432874 1.054844 -1.978699
2.31961 11.22875 7.52293 -0.004388 -0.013100 0.005812
6.97209 5.42675 6.56767 1.166884 -0.591069 0.025692
7.00830 8.71131 11.08556 0.048291 -0.051586 0.018019
6.99803 6.97779 11.55697 0.013891 0.008937 0.041908
8.27592 8.06197 12.15532 0.057683 0.031553 0.114942
10.06193 6.64557 11.21195 0.039499 -0.002952 0.056982
10.02372 6.25699 9.47095 -0.023519 -0.001269 0.083767
8.84538 5.50054 10.58419 0.062505 -0.068521 0.047345
9.46134 5.58354 5.94488 -0.391367 -0.114706 -0.216688
9.71684 4.50821 7.33516 0.110370 0.000629 -0.093480
9.01868 3.74106 5.95226 -0.213221 -1.294256 -0.483939
7.25035 2.96805 7.18250 0.038679 -0.066449 -0.301834
6.21485 4.05651 8.23833 0.547329 -0.137974 -0.192414
7.90918 3.60086 8.67608 -0.000330 0.009899 0.146523
6.03368 8.82185 8.52148 -1.513260 -1.123529 1.947717
8.99959 2.24885 5.98607 -0.004675 0.622075 -0.186994
8.50293 7.56213 10.13842 -0.005493 -0.028296 0.046766
7.75032 5.02353 7.14777 -0.680307 0.860430 -0.908850
-----------------------------------------------------------------------------------
total drift: 0.029948 -0.002295 -0.012029
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -210.1507524293 eV
energy without entropy= -210.0113228733 energy(sigma->0) = -210.10427591
d Force =-0.2094313E+00[-0.229E+00,-0.190E+00] d Energy =-0.1832107E+00-0.262E-01
d Force = 0.6993445E+01[ 0.526E+01, 0.873E+01] d Ewald = 0.6990766E+01 0.268E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.122E+01 g(Stress)= 0.000E+00
retain information from N= 9 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 40.1040
eigenvalue spectrum of G is350.6601 4.3740 1.9608 1.9608 0.9918 0.3896 0.2355 0.2355 0.1281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 1) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1683008E-01 (-0.2672816E+01)
number of electron 101.9999985 magnetization
augmentation part 10.4562774 magnetization
free energy = -0.210133913014E+03 energy without entropy= -0.209996451514E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 2) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2405461E+01 (-0.1467048E+01)
number of electron 101.9999970 magnetization
augmentation part 10.7958864 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2493
0.2493
free energy = -0.212539373875E+03 energy without entropy= -0.212550971677E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 3) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.2341666E+01 (-0.2569769E+00)
number of electron 101.9999951 magnetization
augmentation part 10.5318089 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3109
0.3109 0.3109
free energy = -0.210197707485E+03 energy without entropy= -0.210131557893E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 4) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.8127523E-01 (-0.6202695E-01)
number of electron 101.9999964 magnetization
augmentation part 10.6087647 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3181
0.3943 0.3943 0.1657
free energy = -0.210116432257E+03 energy without entropy= -0.210054380985E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 5) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1929249E-02 (-0.3711262E-01)
number of electron 101.9999970 magnetization
augmentation part 10.4445541 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4319
0.8932 0.3520 0.3520 0.1303
free energy = -0.210118361506E+03 energy without entropy= -0.209967974941E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 6) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2879372E-01 (-0.2528998E-01)
number of electron 101.9999965 magnetization
augmentation part 10.5799992 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6582
1.8238 0.6929 0.3243 0.3243 0.1257
free energy = -0.210147155223E+03 energy without entropy= -0.210043641556E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 7) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2519817E-01 (-0.9830696E-01)
number of electron 101.9999976 magnetization
augmentation part 10.3862512 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6366
1.9354 0.5847 0.4814 0.3471 0.3471 0.1237
free energy = -0.210172353392E+03 energy without entropy= -0.210032810381E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 8) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.5386423E-01 (-0.2616805E-01)
number of electron 101.9999969 magnetization
augmentation part 10.4826200 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6848
2.1542 0.9700 0.4295 0.4295 0.3433 0.3433 0.1239
free energy = -0.210118489162E+03 energy without entropy= -0.209968984313E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 9) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.9561678E-02 (-0.3905477E-03)
number of electron 101.9999969 magnetization
augmentation part 10.4910856 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7753
2.1530 1.1816 1.1816 0.4384 0.4384 0.3427 0.3427 0.1238
free energy = -0.210128050839E+03 energy without entropy= -0.209980575529E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 10) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1531913E-02 (-0.3356704E-03)
number of electron 101.9999969 magnetization
augmentation part 10.5132998 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7888
2.2690 1.4642 1.1371 0.1238 0.3417 0.3417 0.4861 0.4861 0.4497
free energy = -0.210129582753E+03 energy without entropy= -0.209988798761E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 11) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.2833066E-03 (-0.6091409E-04)
number of electron 101.9999969 magnetization
augmentation part 10.5016243 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8429
2.4810 1.5829 1.2205 1.0297 0.1238 0.3416 0.3416 0.4622 0.4622 0.3830
free energy = -0.210129299446E+03 energy without entropy= -0.209984605160E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 12) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.2699077E-03 (-0.2526423E-04)
number of electron 101.9999969 magnetization
augmentation part 10.4955024 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8698
2.5264 1.8275 1.1413 1.1413 0.8182 0.1238 0.3418 0.3418 0.4546 0.4546
0.3962
free energy = -0.210129569354E+03 energy without entropy= -0.209983253187E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 13) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.4033466E-05 (-0.4533135E-04)
number of electron 101.9999969 magnetization
augmentation part 10.5052116 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8551
2.5744 1.7326 1.3384 1.1354 0.6873 0.6873 0.1238 0.3418 0.3418 0.4493
0.4493 0.3995
free energy = -0.210129573387E+03 energy without entropy= -0.209986218150E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 14) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.1161741E-05 (-0.4188354E-05)
number of electron 101.9999969 magnetization
augmentation part 10.5052116 magnetization
free energy = -0.210129574549E+03 energy without entropy= -0.209985311105E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.6991 0.5201 0.7215 0.7089
(the norm of the test charge is 1.0000)
1-111.4886 2 -59.5237 3 -58.5927 4 -58.3132 5 -58.3964
6 -58.7430 7 -58.7008 8 -59.3007 9 -59.3674 10 -59.0271
11 -59.1196 12 -41.7284 13 -41.6378 14 -41.4089 15 -41.3973
16 -41.4871 17 -41.5108 18 -41.9905 19 -41.8335 20 -41.9271
21 -41.8781 22 -42.0498 23 -43.6763 24 -39.1137 25 -44.4631
26 -42.1037 27 -41.9699 28 -42.0599 29 -42.0449 30 -42.2850
31 -41.9815 32 -42.2102 33 -41.9321 34 -41.2068 35 -41.3618
36 -41.9485 37 -41.9925 38 -80.0376 39 -77.8104 40 -73.6118
41 -74.6893
E-fermi : -4.0890 XC(G=0): -1.4205 alpha+bet : -0.7126
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.2525 2.00000
2 -26.0237 2.00000
3 -25.9265 2.00000
4 -25.8935 2.00000
5 -25.8317 2.00000
6 -23.3142 2.00000
7 -23.2699 2.00000
8 -22.3988 2.00000
9 -21.0974 2.00000
10 -19.2055 2.00000
11 -18.6350 2.00000
12 -17.7297 2.00000
13 -17.6484 2.00000
14 -17.4806 2.00000
15 -16.2985 2.00000
16 -16.0642 2.00000
17 -15.2602 2.00000
18 -13.9191 2.00000
19 -13.5999 2.00000
20 -12.7031 2.00000
21 -12.5526 2.00000
22 -11.8846 2.00000
23 -11.5296 2.00000
24 -11.3669 2.00000
25 -11.2695 2.00000
26 -11.1587 2.00000
27 -11.1466 2.00000
28 -11.0820 2.00000
29 -10.5086 2.00000
30 -10.3434 2.00000
31 -9.9603 2.00000
32 -9.7001 2.00000
33 -9.5706 2.00000
34 -9.4076 2.00000
35 -9.2661 2.00000
36 -9.1676 2.00000
37 -9.0689 2.00000
38 -9.0296 2.00000
39 -8.4376 2.00000
40 -8.3416 2.00000
41 -8.1590 2.00000
42 -7.9581 2.00000
43 -7.8012 2.00000
44 -7.4428 2.00000
45 -7.1822 2.00000
46 -6.8288 2.00000
47 -6.4405 2.00000
48 -5.5546 2.00000
49 -4.1833 1.70820
50 -4.1802 1.69013
51 -4.1402 1.41815
52 -4.1128 1.20021
53 -3.6916 -0.01669
54 -1.1946 -0.00000
55 -0.7198 -0.00000
56 -0.5658 -0.00000
57 -0.3303 -0.00000
58 0.0379 -0.00000
59 0.1012 -0.00000
60 0.2423 -0.00000
61 0.2631 -0.00000
62 0.4184 -0.00000
63 0.5207 -0.00000
64 0.6733 -0.00000
65 0.6972 -0.00000
66 0.7839 -0.00000
67 0.8531 -0.00000
68 0.9363 -0.00000
69 1.0376 -0.00000
70 1.1093 -0.00000
71 1.2083 -0.00000
72 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
-25.494 -0.022 0.024 -0.035 -0.002 7.814 0.010 -0.012
-0.022 -25.454 -0.027 -0.014 0.036 0.010 7.795 0.013
0.024 -0.027 -25.417 -0.003 -0.019 -0.012 0.013 7.778
-0.035 -0.014 -0.003 -25.420 -0.015 0.017 0.007 0.002
-0.002 0.036 -0.019 -0.015 -25.495 0.001 -0.017 0.009
7.814 0.010 -0.012 0.017 0.001 2.305 -0.004 0.003
0.010 7.795 0.013 0.007 -0.017 -0.004 2.314 -0.005
-0.012 0.013 7.778 0.002 0.009 0.003 -0.005 2.321
0.017 0.007 0.002 7.779 0.007 -0.008 -0.002 -0.002
0.001 -0.017 0.009 0.007 7.814 -0.000 0.008 -0.004
0.000 -0.003 0.003 -0.001 0.001 0.006 0.003 -0.004
0.002 0.009 -0.008 0.004 -0.003 -0.010 -0.007 0.008
-0.003 0.002 0.001 -0.000 0.002 0.001 0.004 -0.003
-0.000 -0.002 0.003 -0.002 0.000 0.001 0.004 0.003
-0.002 -0.000 0.002 0.003 -0.003 0.002 0.001 -0.002
-0.004 0.003 0.002 -0.001 0.004 0.001 0.007 -0.004
-0.001 -0.003 0.005 -0.003 0.000 0.001 0.007 0.005
-0.002 -0.001 0.004 0.004 -0.005 0.004 0.001 -0.004
total augmentation occupancy for first ion, spin component: 1
2.002 -0.000 -0.000 -0.000 -0.000 0.012 -0.003 0.003 -0.001 -0.003 0.002 -0.004 0.006 -0.052 0.086 -0.002
-0.000 2.002 -0.000 0.000 0.001 -0.003 0.009 -0.003 0.001 0.002 -0.004 -0.006 -0.062 0.006 -0.050 0.038
-0.000 -0.000 2.003 0.001 -0.000 0.003 -0.003 0.015 0.005 -0.002 0.005 0.006 -0.023 0.032 0.076 0.015
-0.000 0.000 0.001 2.003 -0.000 -0.001 0.001 0.005 0.013 0.000 -0.003 -0.001 -0.051 0.123 -0.010 0.030
-0.000 0.001 -0.000 -0.000 2.001 -0.003 0.002 -0.002 0.000 0.006 0.002 0.004 0.039 0.026 -0.016 -0.025
0.012 -0.003 0.003 -0.001 -0.003 0.065 -0.019 0.028 -0.002 -0.015 0.001 -0.011 -0.095 -0.164 0.343 0.036
-0.003 0.009 -0.003 0.001 0.002 -0.019 0.044 -0.020 -0.000 0.003 -0.056 -0.001 -0.002 0.090 -0.134 0.002
0.003 -0.003 0.015 0.005 -0.002 0.028 -0.020 0.074 0.035 -0.009 0.041 0.003 -0.128 0.261 0.304 0.042
-0.001 0.001 0.005 0.013 0.000 -0.002 -0.000 0.035 0.072 0.008 -0.021 0.005 -0.131 0.291 0.128 0.038
-0.003 0.002 -0.002 0.000 0.006 -0.015 0.003 -0.009 0.008 0.041 0.016 0.007 0.057 0.085 -0.145 -0.013
0.002 -0.004 0.005 -0.003 0.002 0.001 -0.056 0.041 -0.021 0.016 1.816 0.051 0.164 0.048 0.080 -0.116
-0.004 -0.006 0.006 -0.001 0.004 -0.011 -0.001 0.003 0.005 0.007 0.051 0.011 0.066 0.071 -0.025 -0.021
0.006 -0.062 -0.023 -0.051 0.039 -0.095 -0.002 -0.128 -0.131 0.057 0.164 0.066 2.157 -0.507 -0.517 -0.582
-0.052 0.006 0.032 0.123 0.026 -0.164 0.090 0.261 0.291 0.085 0.048 0.071 -0.507 3.511 -0.026 0.161
0.086 -0.050 0.076 -0.010 -0.016 0.343 -0.134 0.304 0.128 -0.145 0.080 -0.025 -0.517 -0.026 3.087 0.239
-0.002 0.038 0.015 0.030 -0.025 0.036 0.002 0.042 0.038 -0.013 -0.116 -0.021 -0.582 0.161 0.239 0.183
0.031 -0.004 -0.018 -0.074 -0.016 0.042 -0.026 -0.079 -0.087 -0.025 -0.076 -0.022 0.161 -1.039 -0.031 -0.054
-0.054 0.030 -0.048 0.007 0.011 -0.106 0.039 -0.095 -0.042 0.042 -0.008 0.009 0.239 -0.032 -0.948 -0.098
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 13.24078 13.24078 13.24078
Ewald 1023.38815 3992.51780 1995.54590 43.17268 -24.21422 -376.73102
Hartree 2472.84198 5417.94866 3390.82347 121.76903 21.64474 -299.25755
E(xc) -401.29710 -401.49705 -401.44901 -0.48898 -0.27177 -0.38096
Local -4613.58809-10532.72321 -6511.60302 -174.62802 -13.27702 659.95265
n-local -114.70742 -117.49711 -113.63467 -3.70543 -2.16747 -2.25855
augment 194.87164 194.50163 194.28031 0.02417 1.01409 1.29617
Kinetic 1419.02187 1426.32378 1429.10260 13.34881 17.71874 19.37240
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.2281907 -7.1847255 -3.6936313 -0.5077502 0.4470927 1.9931431
in kB -2.9566417 -3.4107272 -1.7534377 -0.2410388 0.2122435 0.9461833
external PRESSURE = -2.7069355 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
-----------------------------------------------------------------------------------------------
0.231E+03 0.172E+03 0.564E+02 -.229E+03 -.174E+03 -.610E+02 -.249E+01 0.190E+01 0.451E+01 -.331E-01 0.461E-01 0.112E-01
0.279E+01 -.562E+02 0.134E+03 -.225E+01 0.569E+02 -.135E+03 -.572E+00 -.798E+00 0.268E+00 -.594E-02 0.413E-02 0.383E-02
0.524E+02 -.255E+03 0.440E+02 -.528E+02 0.256E+03 -.430E+02 0.301E+00 -.102E+01 -.939E+00 -.656E-02 -.830E-02 0.369E-02
-.109E+03 -.215E+03 -.113E+03 0.110E+03 0.216E+03 0.113E+03 -.465E+00 -.502E+00 -.436E+00 0.809E-03 -.644E-02 0.322E-02
-.260E+03 -.469E+02 -.450E+02 0.260E+03 0.474E+02 0.454E+02 -.530E+00 -.594E+00 -.388E+00 0.561E-02 0.202E-02 0.241E-02
-.209E+03 0.358E+02 0.156E+03 0.210E+03 -.359E+02 -.156E+03 -.762E+00 0.595E-01 -.423E+00 0.137E-02 0.702E-02 0.326E-02
0.908E+02 -.394E+02 0.257E+03 -.912E+02 0.398E+02 -.257E+03 0.464E+00 -.410E+00 0.489E+00 -.812E-02 0.590E-02 0.476E-02
0.102E+03 -.373E+02 -.268E+03 -.104E+03 0.380E+02 0.271E+03 0.213E+01 -.702E+00 -.302E+01 -.504E-02 0.652E-02 -.162E-02
-.166E+03 0.161E+03 -.157E+03 0.168E+03 -.164E+03 0.159E+03 -.204E+01 0.284E+01 -.103E+01 -.150E-02 0.116E-01 0.526E-02
-.142E+03 0.774E+02 0.133E+03 0.145E+03 -.804E+02 -.136E+03 -.402E+01 0.405E+01 0.429E+01 -.285E-02 0.733E-01 0.169E-01
0.127E+03 0.188E+03 -.742E+02 -.129E+03 -.193E+03 0.755E+02 0.103E+01 0.557E+01 -.122E+01 -.319E-01 0.348E-01 0.322E-01
-.793E+01 -.815E+02 0.623E+02 0.888E+01 0.847E+02 -.665E+02 -.977E+00 -.320E+01 0.417E+01 -.119E-02 -.390E-02 0.123E-02
0.629E+02 -.726E+02 -.164E+02 -.677E+02 0.744E+02 0.185E+02 0.489E+01 -.182E+01 -.207E+01 -.339E-02 -.252E-02 0.952E-03
-.458E+02 -.870E+02 -.134E+02 0.482E+02 0.920E+02 0.133E+02 -.248E+01 -.499E+01 0.204E-01 0.125E-02 -.337E-02 0.124E-02
-.328E+01 -.376E+02 -.824E+02 0.153E+01 0.369E+02 0.876E+02 0.176E+01 0.750E+00 -.517E+01 -.360E-03 -.106E-02 0.382E-03
-.963E+02 -.302E+02 0.105E+02 0.101E+03 0.320E+02 -.117E+02 -.512E+01 -.186E+01 0.122E+01 0.300E-02 0.283E-03 0.580E-03
-.630E+02 0.269E+02 -.561E+02 0.637E+02 -.304E+02 0.602E+02 -.679E+00 0.349E+01 -.416E+01 0.122E-02 0.152E-02 0.378E-03
-.590E+02 0.614E+02 0.335E+02 0.602E+02 -.667E+02 -.340E+02 -.119E+01 0.536E+01 0.424E+00 0.856E-03 0.384E-02 0.950E-03
-.589E+02 -.266E+02 0.841E+02 0.608E+02 0.288E+02 -.887E+02 -.181E+01 -.223E+01 0.455E+01 0.851E-03 0.763E-03 0.910E-03
-.117E+02 -.443E+02 0.872E+02 0.139E+02 0.475E+02 -.911E+02 -.219E+01 -.319E+01 0.378E+01 -.146E-02 -.129E-03 0.935E-03
0.804E+02 -.298E+02 0.440E+02 -.857E+02 0.314E+02 -.435E+02 0.533E+01 -.155E+01 -.480E+00 -.334E-02 0.125E-02 0.170E-02
0.122E+02 0.476E+02 0.746E+02 -.120E+02 -.527E+02 -.767E+02 -.138E+00 0.509E+01 0.198E+01 -.184E-02 0.350E-02 0.698E-03
0.103E+03 0.137E+02 -.715E+02 -.105E+03 -.150E+02 0.744E+02 0.384E+01 0.224E+01 -.469E+01 -.372E-02 0.384E-02 -.163E-02
0.102E+02 -.906E+01 0.190E+01 -.102E+02 0.905E+01 -.190E+01 -.839E-02 -.870E-02 0.363E-02 -.121E-03 -.118E-02 0.452E-03
0.834E+02 -.617E+01 0.688E+02 -.889E+02 0.886E+01 -.736E+02 0.560E+01 -.281E+01 0.411E+01 -.496E-02 0.860E-02 0.181E-02
0.531E+02 -.599E+02 -.457E+02 -.563E+02 0.644E+02 0.448E+02 0.323E+01 -.451E+01 0.913E+00 -.182E-02 0.122E-02 -.976E-03
0.562E+02 0.476E+02 -.609E+02 -.593E+02 -.517E+02 0.624E+02 0.316E+01 0.415E+01 -.140E+01 -.125E-02 0.198E-02 -.251E-03
-.240E+02 -.208E+02 -.903E+02 0.271E+02 0.220E+02 0.947E+02 -.310E+01 -.117E+01 -.437E+01 -.871E-03 0.110E-02 -.561E-03
-.650E+02 0.975E+01 -.749E+02 0.684E+02 -.875E+01 0.791E+02 -.335E+01 -.102E+01 -.423E+01 0.397E-06 0.202E-02 0.565E-03
-.739E+02 0.390E+02 0.127E+02 0.772E+02 -.400E+02 -.171E+02 -.326E+01 0.970E+00 0.440E+01 0.341E-03 0.381E-02 0.203E-02
0.809E+01 0.799E+02 -.473E+02 -.107E+02 -.845E+02 0.485E+02 0.266E+01 0.460E+01 -.112E+01 -.613E-03 0.306E-02 0.208E-02
-.474E+02 -.161E+02 0.621E+02 0.495E+02 0.204E+02 -.653E+02 -.237E+01 -.419E+01 0.296E+01 0.859E-03 0.117E-01 0.417E-03
-.724E+02 0.352E+02 -.311E+02 0.765E+02 -.366E+02 0.356E+02 -.370E+01 0.143E+01 -.422E+01 0.357E-02 0.144E-01 0.808E-02
-.186E+02 0.370E+02 0.542E+02 0.184E+02 -.426E+02 -.574E+02 -.222E-01 0.435E+01 0.249E+01 -.907E-03 0.372E-01 -.314E-04
0.304E+02 0.728E+02 0.237E+02 -.302E+02 -.770E+02 -.270E+02 -.168E+00 0.448E+01 0.328E+01 -.182E-01 0.881E-02 0.119E-01
0.807E+02 0.237E+02 -.287E+02 -.852E+02 -.230E+02 0.305E+02 0.496E+01 -.837E+00 -.189E+01 -.612E-02 0.485E-02 0.431E-02
-.205E+02 0.522E+02 -.635E+02 0.242E+02 -.536E+02 0.682E+02 -.352E+01 0.151E+01 -.436E+01 -.429E-02 0.637E-02 0.101E-01
0.427E+03 -.213E+03 -.318E+02 -.427E+03 0.239E+03 0.883E+01 -.159E+01 -.266E+02 0.248E+02 -.280E-01 0.190E-01 -.349E-02
-.585E+02 0.201E+03 0.108E+03 0.597E+02 -.206E+03 -.108E+03 -.116E+01 0.617E+01 0.475E+00 -.268E-02 0.378E-02 0.224E-02
-.824E+02 -.273E+02 -.223E+03 0.895E+02 0.426E+02 0.214E+03 -.708E+01 -.153E+02 0.916E+01 -.597E-02 0.112E-01 0.188E-02
0.999E+02 0.610E+02 0.634E+02 -.948E+02 -.514E+02 -.527E+02 -.459E+01 -.971E+01 -.105E+02 -.231E-01 0.557E-01 0.211E-01
-----------------------------------------------------------------------------------------------
0.202E+02 0.297E+02 -.223E+02 -.284E-12 -.284E-13 -.121E-12 -.200E+02 -.301E+02 0.221E+02 -.189E+00 0.374E+00 0.155E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.71428 7.73907 8.24028 -0.039433 0.003323 -0.037995
8.74997 9.08726 6.74756 -0.038874 -0.028588 -0.099031
8.76043 10.51536 7.30927 -0.042563 -0.010761 0.039149
9.93323 10.57657 8.30388 -0.032896 0.001083 0.029004
10.89792 9.43246 7.88623 0.016349 -0.075745 0.034442
10.23981 8.75174 6.66868 0.045104 -0.014568 0.003228
7.96479 8.92228 5.45268 0.038209 -0.008203 0.035130
7.64414 7.83401 11.28021 -0.000543 0.022179 -0.013113
9.39543 6.43346 10.35808 -0.009163 0.004120 0.077266
9.03155 4.75594 6.51550 -0.516260 1.186828 1.046671
7.24163 3.85416 7.85289 -0.803913 0.219094 0.131708
8.97344 11.16276 6.43376 -0.028342 0.010582 0.027674
7.80040 10.86125 7.71997 0.003520 -0.046510 -0.004657
10.42283 11.56038 8.29010 -0.029945 -0.012084 -0.014629
9.57373 10.41656 9.33200 0.009788 0.002199 -0.007725
11.90252 9.79948 7.63768 0.010949 0.006282 0.007588
11.02135 8.71847 8.71696 -0.001738 0.015266 -0.052457
10.46169 7.67789 6.59168 0.044873 0.007742 -0.041710
10.60116 9.21973 5.73272 0.071026 -0.024864 -0.014447
8.42214 9.57448 4.68737 -0.030222 -0.007121 -0.049027
6.91171 9.22218 5.56082 0.015907 -0.003912 0.007580
7.99660 7.88979 5.07293 0.007851 0.009130 -0.050886
5.44418 8.42755 9.28364 1.294771 0.938549 -1.792347
2.31959 11.22861 7.52299 -0.003512 -0.014010 0.006222
6.99006 5.41286 6.56559 0.142581 -0.115936 -0.723954
7.00859 8.71120 11.08553 0.023093 -0.029136 0.010145
6.99832 6.97820 11.55737 -0.021799 -0.024806 0.052979
8.27664 8.06233 12.15584 0.010865 0.015498 0.050327
10.06225 6.64597 11.21281 0.017305 -0.013696 0.012757
10.02314 6.25654 9.47219 0.036949 -0.017700 0.000207
8.84646 5.49936 10.58466 0.072547 -0.064590 0.039667
9.45905 5.58759 5.94851 -0.242605 0.074283 -0.273060
9.71422 4.51782 7.32788 0.359956 -0.014596 0.297777
9.00403 3.78697 5.96509 -0.223784 -1.295000 -0.723827
7.24966 2.96790 7.17628 0.071410 0.247463 -0.063813
6.21482 4.05386 8.23801 0.464980 -0.137884 -0.113861
7.90708 3.60115 8.67568 0.172214 0.032954 0.315651
6.03347 8.81369 8.52312 -1.371442 -1.039006 1.744468
8.99988 2.18848 5.98135 -0.043912 0.240073 -0.130873
8.50219 7.56116 10.13814 0.004664 -0.062488 0.019262
7.73783 5.04730 7.14606 0.546035 0.024555 0.218511
-----------------------------------------------------------------------------------
total drift: 0.017535 0.010470 -0.018501
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -210.1295745490 eV
energy without entropy= -209.9853111048 energy(sigma->0) = -210.08148673
d Force =-0.2557090E-01[-0.586E-01, 0.749E-02] d Energy =-0.2117788E-01-0.439E-02
d Force = 0.7003022E+01[ 0.630E+01, 0.771E+01] d Ewald = 0.6993829E+01 0.919E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.935E+00 g(Stress)= 0.000E+00
retain information from N= 10 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 37.2650
eigenvalue spectrum of G is359.2625 5.4508 1.9482 1.7846 1.7846 0.9926 0.1267 0.4390 0.4390 0.4225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.8038452E-02 (-0.7645331E+00)
number of electron 101.9999955 magnetization
augmentation part 10.4808128 magnetization
free energy = -0.210137611839E+03 energy without entropy= -0.209987621717E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 2) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.9499625E+00 (-0.1331857E+00)
number of electron 101.9999938 magnetization
augmentation part 10.7585497 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1166
0.1166
free energy = -0.211087574324E+03 energy without entropy= -0.211111663318E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 3) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.9477160E+00 (-0.7807688E-01)
number of electron 101.9999957 magnetization
augmentation part 10.5220658 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2393
0.3571 0.1215
free energy = -0.210139858311E+03 energy without entropy= -0.210017331881E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 4) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1905271E-01 (-0.6284613E-02)
number of electron 101.9999954 magnetization
augmentation part 10.5218087 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3358
0.4456 0.4456 0.1161
free energy = -0.210120805606E+03 energy without entropy= -0.209986351993E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 5) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1999150E-01 (-0.8436449E-03)
number of electron 101.9999956 magnetization
augmentation part 10.4895555 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4880
1.1280 0.1147 0.3546 0.3546
free energy = -0.210140797103E+03 energy without entropy= -0.209991526801E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 6) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2212207E-02 (-0.3425655E-03)
number of electron 101.9999955 magnetization
augmentation part 10.5172612 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7485
2.0552 0.9162 0.1145 0.3283 0.3283
free energy = -0.210143009310E+03 energy without entropy= -0.210003037903E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 7) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2292504E-02 (-0.1159876E-02)
number of electron 101.9999957 magnetization
augmentation part 10.4732667 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7193
2.1707 0.9464 0.1144 0.4555 0.3143 0.3143
free energy = -0.210145301814E+03 energy without entropy= -0.209994592169E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 8) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.4026528E-02 (-0.6738682E-03)
number of electron 101.9999955 magnetization
augmentation part 10.5041381 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7522
2.2514 0.9326 0.9326 0.1144 0.3994 0.3173 0.3173
free energy = -0.210141275286E+03 energy without entropy= -0.209996994248E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 9) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1539390E-02 (-0.2242876E-04)
number of electron 101.9999955 magnetization
augmentation part 10.5100426 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8067
2.3304 1.2237 1.2237 0.1144 0.5222 0.3140 0.3140 0.4116
free energy = -0.210142814676E+03 energy without entropy= -0.210000383362E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 10) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) : 0.1359165E-03 (-0.1609431E-04)
number of electron 101.9999955 magnetization
augmentation part 10.5028511 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8450
2.3631 1.6530 1.1507 0.8196 0.1144 0.3126 0.3126 0.4397 0.4397
free energy = -0.210142678760E+03 energy without entropy= -0.209997985344E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 11) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.1210033E-03 (-0.1822849E-05)
number of electron 101.9999955 magnetization
augmentation part 10.5018406 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8644
2.4406 1.9870 1.0169 1.0169 0.1144 0.3132 0.3132 0.5780 0.4317 0.4317
free energy = -0.210142799763E+03 energy without entropy= -0.209997892983E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 12) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.1657276E-04 (-0.2521358E-05)
number of electron 101.9999955 magnetization
augmentation part 10.5046156 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8820
2.6006 1.8373 1.0662 1.0662 1.0380 0.1144 0.3132 0.3132 0.5125 0.4378
0.4027
free energy = -0.210142816336E+03 energy without entropy= -0.209998749852E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 13) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.3354602E-04 (-0.3126538E-06)
number of electron 101.9999955 magnetization
augmentation part 10.5041683 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9501
2.6581 2.0993 1.3601 1.3601 0.9252 0.9252 0.1144 0.3132 0.3132 0.4733
0.4665 0.3919
free energy = -0.210142849882E+03 energy without entropy= -0.209998653195E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 14) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.5021089E-04 (-0.9055599E-06)
number of electron 101.9999955 magnetization
augmentation part 10.5032863 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9952
2.9923 2.4004 1.4189 1.4189 0.9247 0.9247 0.7759 0.1144 0.3132 0.3132
0.5008 0.4457 0.3942
free energy = -0.210142900093E+03 energy without entropy= -0.209998475005E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 15) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.2865236E-04 (-0.4606923E-06)
number of electron 101.9999955 magnetization
augmentation part 10.5041316 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0592
3.8878 2.4884 1.4361 1.4361 1.0861 1.0861 0.8709 0.1144 0.3132 0.3132
0.4842 0.4842 0.3961 0.4319
free energy = -0.210142928745E+03 energy without entropy= -0.209998756499E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 16) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.8923543E-05 (-0.1016458E-06)
number of electron 101.9999955 magnetization
augmentation part 10.5041316 magnetization
free energy = -0.210142937669E+03 energy without entropy= -0.209998699108E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.6991 0.5201 0.7215 0.7089
(the norm of the test charge is 1.0000)
1-111.5130 2 -59.5475 3 -58.6062 4 -58.3219 5 -58.4048
6 -58.7562 7 -58.7177 8 -59.3095 9 -59.3734 10 -58.9876
11 -59.1201 12 -41.7308 13 -41.6523 14 -41.4170 15 -41.4137
16 -41.4863 17 -41.5410 18 -41.9968 19 -41.8377 20 -41.9279
21 -41.8867 22 -42.0604 23 -43.7571 24 -39.1014 25 -44.2962
26 -42.1157 27 -41.9713 28 -42.0593 29 -42.0553 30 -42.2757
31 -41.9862 32 -42.2260 33 -41.8324 34 -41.2265 35 -41.4111
36 -41.9897 37 -41.9120 38 -80.0534 39 -77.7949 40 -73.6226
41 -74.6929
E-fermi : -4.0799 XC(G=0): -1.4170 alpha+bet : -0.7126
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.2794 2.00000
2 -26.0484 2.00000
3 -25.9509 2.00000
4 -25.9182 2.00000
5 -25.8549 2.00000
6 -23.3557 2.00000
7 -23.3192 2.00000
8 -22.4140 2.00000
9 -21.1087 2.00000
10 -19.1301 2.00000
11 -18.6565 2.00000
12 -17.7365 2.00000
13 -17.6598 2.00000
14 -17.5142 2.00000
15 -16.3065 2.00000
16 -15.9898 2.00000
17 -15.2673 2.00000
18 -13.9328 2.00000
19 -13.6144 2.00000
20 -12.7216 2.00000
21 -12.5711 2.00000
22 -11.8946 2.00000
23 -11.5465 2.00000
24 -11.3953 2.00000
25 -11.2857 2.00000
26 -11.1723 2.00000
27 -11.1615 2.00000
28 -11.1173 2.00000
29 -10.5225 2.00000
30 -10.3613 2.00000
31 -9.9695 2.00000
32 -9.7007 2.00000
33 -9.5187 2.00000
34 -9.3782 2.00000
35 -9.2701 2.00000
36 -9.1870 2.00000
37 -9.0508 2.00000
38 -9.0334 2.00000
39 -8.4657 2.00000
40 -8.3493 2.00000
41 -8.1634 2.00000
42 -7.9705 2.00000
43 -7.8127 2.00000
44 -7.4546 2.00000
45 -7.1932 2.00000
46 -6.8427 2.00000
47 -6.4410 2.00000
48 -5.5568 2.00000
49 -4.1692 1.67900
50 -4.1666 1.66305
51 -4.1378 1.46842
52 -4.1051 1.21162
53 -3.7008 -0.02208
54 -1.1941 -0.00000
55 -0.7250 -0.00000
56 -0.5730 -0.00000
57 -0.3384 -0.00000
58 0.0321 -0.00000
59 0.0902 -0.00000
60 0.2435 -0.00000
61 0.2583 -0.00000
62 0.4161 -0.00000
63 0.5162 -0.00000
64 0.6702 -0.00000
65 0.7048 -0.00000
66 0.7805 -0.00000
67 0.8480 -0.00000
68 0.9395 -0.00000
69 1.0379 -0.00000
70 1.1090 -0.00000
71 1.2067 -0.00000
72 1.2307 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-25.514 -0.023 0.025 -0.036 -0.002 7.825 0.010 -0.012
-0.023 -25.474 -0.027 -0.015 0.037 0.010 7.806 0.013
0.025 -0.027 -25.436 -0.003 -0.019 -0.012 0.013 7.788
-0.036 -0.015 -0.003 -25.439 -0.015 0.017 0.007 0.002
-0.002 0.037 -0.019 -0.015 -25.515 0.001 -0.017 0.009
7.825 0.010 -0.012 0.017 0.001 2.301 -0.004 0.003
0.010 7.806 0.013 0.007 -0.017 -0.004 2.309 -0.005
-0.012 0.013 7.788 0.002 0.009 0.003 -0.005 2.317
0.017 0.007 0.002 7.789 0.007 -0.008 -0.002 -0.002
0.001 -0.017 0.009 0.007 7.825 -0.000 0.008 -0.004
0.000 -0.003 0.003 -0.001 0.001 0.006 0.003 -0.004
0.002 0.009 -0.008 0.004 -0.003 -0.010 -0.007 0.008
-0.003 0.002 0.001 -0.000 0.002 0.001 0.004 -0.003
-0.000 -0.002 0.003 -0.003 0.000 0.001 0.004 0.003
-0.002 -0.000 0.002 0.002 -0.003 0.002 0.001 -0.002
-0.005 0.003 0.002 -0.001 0.004 0.001 0.007 -0.004
-0.001 -0.003 0.005 -0.003 0.000 0.001 0.007 0.005
-0.002 -0.001 0.004 0.004 -0.005 0.004 0.001 -0.004
total augmentation occupancy for first ion, spin component: 1
2.002 -0.000 -0.000 -0.000 -0.000 0.012 -0.003 0.003 -0.001 -0.003 0.002 -0.004 0.007 -0.052 0.088 -0.003
-0.000 2.002 -0.000 0.000 0.001 -0.003 0.009 -0.003 0.001 0.002 -0.005 -0.006 -0.062 0.007 -0.050 0.037
-0.000 -0.000 2.003 0.001 -0.000 0.003 -0.003 0.015 0.005 -0.002 0.005 0.006 -0.024 0.033 0.076 0.015
-0.000 0.000 0.001 2.003 -0.000 -0.001 0.001 0.005 0.013 0.000 -0.003 -0.001 -0.051 0.124 -0.009 0.030
-0.000 0.001 -0.000 -0.000 2.001 -0.003 0.002 -0.002 0.000 0.006 0.002 0.004 0.037 0.026 -0.015 -0.024
0.012 -0.003 0.003 -0.001 -0.003 0.065 -0.019 0.028 -0.002 -0.015 0.001 -0.011 -0.094 -0.164 0.343 0.036
-0.003 0.009 -0.003 0.001 0.002 -0.019 0.044 -0.020 -0.001 0.003 -0.057 -0.000 -0.002 0.090 -0.134 0.002
0.003 -0.003 0.015 0.005 -0.002 0.028 -0.020 0.075 0.035 -0.009 0.041 0.003 -0.127 0.261 0.305 0.042
-0.001 0.001 0.005 0.013 0.000 -0.002 -0.001 0.035 0.072 0.008 -0.021 0.005 -0.131 0.291 0.129 0.038
-0.003 0.002 -0.002 0.000 0.006 -0.015 0.003 -0.009 0.008 0.041 0.016 0.007 0.058 0.085 -0.147 -0.013
0.002 -0.005 0.005 -0.003 0.002 0.001 -0.057 0.041 -0.021 0.016 1.815 0.051 0.167 0.051 0.080 -0.117
-0.004 -0.006 0.006 -0.001 0.004 -0.011 -0.000 0.003 0.005 0.007 0.051 0.011 0.066 0.071 -0.026 -0.021
0.007 -0.062 -0.024 -0.051 0.037 -0.094 -0.002 -0.127 -0.131 0.058 0.167 0.066 2.152 -0.508 -0.520 -0.582
-0.052 0.007 0.033 0.124 0.026 -0.164 0.090 0.261 0.291 0.085 0.051 0.071 -0.508 3.514 -0.028 0.161
0.088 -0.050 0.076 -0.009 -0.015 0.343 -0.134 0.305 0.129 -0.147 0.080 -0.026 -0.520 -0.028 3.092 0.239
-0.003 0.037 0.015 0.030 -0.024 0.036 0.002 0.042 0.038 -0.013 -0.117 -0.021 -0.582 0.161 0.239 0.183
0.031 -0.005 -0.019 -0.075 -0.016 0.042 -0.026 -0.079 -0.087 -0.025 -0.077 -0.022 0.160 -1.040 -0.030 -0.053
-0.055 0.030 -0.047 0.006 0.011 -0.107 0.039 -0.096 -0.043 0.043 -0.007 0.010 0.240 -0.031 -0.951 -0.098
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 13.24078 13.24078 13.24078
Ewald 1022.65936 3990.81672 1997.44480 47.74085 -25.41606 -378.09914
Hartree 2471.86366 5417.94430 3389.65923 123.79066 19.55841 -298.52151
E(xc) -401.31361 -401.53486 -401.45503 -0.48008 -0.26846 -0.38154
Local -4611.48153-10532.15831 -6511.64569 -180.55722 -9.90621 659.88756
n-local -114.63871 -117.91856 -113.58656 -3.71850 -2.25889 -2.17934
augment 194.80008 194.64382 194.20034 0.00979 1.04414 1.29872
Kinetic 1418.51481 1428.07914 1428.18788 12.76743 17.77323 19.37150
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.3551528 -6.8869625 -3.9542553 -0.4470626 0.5261575 1.3762440
in kB -3.0169131 -3.2693734 -1.8771610 -0.2122292 0.2497771 0.6533295
external PRESSURE = -2.7211492 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
-----------------------------------------------------------------------------------------------
0.231E+03 0.171E+03 0.568E+02 -.228E+03 -.173E+03 -.613E+02 -.258E+01 0.177E+01 0.445E+01 -.751E-02 0.887E-02 0.226E-02
0.265E+01 -.563E+02 0.134E+03 -.205E+01 0.571E+02 -.134E+03 -.572E+00 -.817E+00 0.333E+00 -.120E-02 0.796E-03 0.584E-03
0.525E+02 -.255E+03 0.439E+02 -.528E+02 0.256E+03 -.430E+02 0.294E+00 -.103E+01 -.973E+00 -.132E-02 -.132E-02 0.649E-03
-.109E+03 -.215E+03 -.113E+03 0.110E+03 0.215E+03 0.113E+03 -.467E+00 -.522E+00 -.448E+00 0.623E-03 -.110E-02 0.768E-03
-.260E+03 -.470E+02 -.450E+02 0.260E+03 0.476E+02 0.454E+02 -.531E+00 -.550E+00 -.429E+00 0.180E-02 0.516E-03 0.555E-03
-.209E+03 0.356E+02 0.156E+03 0.210E+03 -.357E+02 -.156E+03 -.779E+00 0.495E-01 -.448E+00 0.809E-03 0.134E-02 0.439E-03
0.910E+02 -.394E+02 0.257E+03 -.915E+02 0.398E+02 -.258E+03 0.456E+00 -.395E+00 0.453E+00 -.189E-02 0.112E-02 0.453E-03
0.102E+03 -.374E+02 -.268E+03 -.105E+03 0.381E+02 0.271E+03 0.214E+01 -.713E+00 -.300E+01 -.108E-02 0.137E-02 0.406E-04
-.166E+03 0.161E+03 -.158E+03 0.168E+03 -.164E+03 0.159E+03 -.204E+01 0.284E+01 -.107E+01 -.804E-04 0.230E-02 0.126E-02
-.142E+03 0.785E+02 0.134E+03 0.146E+03 -.815E+02 -.138E+03 -.381E+01 0.388E+01 0.448E+01 -.298E-03 0.155E-01 0.342E-02
0.128E+03 0.189E+03 -.731E+02 -.130E+03 -.194E+03 0.746E+02 0.125E+01 0.548E+01 -.983E+00 -.704E-02 0.711E-02 0.703E-02
-.791E+01 -.814E+02 0.623E+02 0.885E+01 0.846E+02 -.664E+02 -.973E+00 -.319E+01 0.416E+01 -.229E-03 -.626E-03 0.168E-03
0.629E+02 -.726E+02 -.164E+02 -.678E+02 0.744E+02 0.185E+02 0.490E+01 -.183E+01 -.206E+01 -.828E-03 -.372E-03 0.193E-03
-.458E+02 -.870E+02 -.133E+02 0.482E+02 0.920E+02 0.133E+02 -.248E+01 -.499E+01 0.230E-01 0.357E-03 -.593E-03 0.260E-03
-.329E+01 -.376E+02 -.824E+02 0.153E+01 0.369E+02 0.876E+02 0.176E+01 0.752E+00 -.519E+01 0.508E-05 -.168E-03 0.143E-03
-.963E+02 -.302E+02 0.105E+02 0.101E+03 0.320E+02 -.117E+02 -.510E+01 -.186E+01 0.122E+01 0.827E-03 0.778E-04 0.120E-03
-.630E+02 0.270E+02 -.562E+02 0.637E+02 -.305E+02 0.604E+02 -.686E+00 0.351E+01 -.419E+01 0.404E-03 0.325E-03 0.974E-04
-.590E+02 0.613E+02 0.336E+02 0.602E+02 -.667E+02 -.340E+02 -.119E+01 0.536E+01 0.429E+00 0.334E-03 0.709E-03 0.109E-03
-.589E+02 -.266E+02 0.841E+02 0.608E+02 0.287E+02 -.886E+02 -.180E+01 -.223E+01 0.454E+01 0.325E-03 0.141E-03 0.492E-04
-.116E+02 -.443E+02 0.872E+02 0.138E+02 0.474E+02 -.910E+02 -.217E+01 -.317E+01 0.377E+01 -.298E-03 -.305E-04 0.357E-04
0.804E+02 -.299E+02 0.440E+02 -.857E+02 0.314E+02 -.435E+02 0.532E+01 -.155E+01 -.471E+00 -.887E-03 0.265E-03 0.257E-03
0.122E+02 0.476E+02 0.747E+02 -.121E+02 -.527E+02 -.768E+02 -.135E+00 0.508E+01 0.199E+01 -.422E-03 0.636E-03 -.298E-04
0.103E+03 0.137E+02 -.721E+02 -.106E+03 -.151E+02 0.753E+02 0.396E+01 0.229E+01 -.484E+01 -.103E-02 0.842E-03 -.329E-03
0.102E+02 -.906E+01 0.190E+01 -.102E+02 0.905E+01 -.190E+01 -.815E-02 -.908E-02 0.376E-02 -.114E-03 -.223E-03 0.112E-03
0.824E+02 -.526E+01 0.691E+02 -.873E+02 0.761E+01 -.735E+02 0.533E+01 -.261E+01 0.403E+01 -.115E-02 0.178E-02 0.314E-03
0.531E+02 -.599E+02 -.458E+02 -.563E+02 0.644E+02 0.449E+02 0.323E+01 -.451E+01 0.909E+00 -.454E-03 0.317E-03 -.123E-03
0.561E+02 0.475E+02 -.610E+02 -.593E+02 -.517E+02 0.624E+02 0.316E+01 0.414E+01 -.141E+01 -.317E-03 0.376E-03 0.404E-04
-.240E+02 -.208E+02 -.903E+02 0.271E+02 0.220E+02 0.947E+02 -.309E+01 -.117E+01 -.436E+01 -.134E-03 0.257E-03 0.363E-04
-.651E+02 0.973E+01 -.749E+02 0.685E+02 -.872E+01 0.791E+02 -.336E+01 -.102E+01 -.423E+01 0.650E-04 0.430E-03 0.183E-03
-.739E+02 0.390E+02 0.126E+02 0.771E+02 -.400E+02 -.170E+02 -.325E+01 0.968E+00 0.438E+01 0.151E-03 0.763E-03 0.442E-03
0.803E+01 0.799E+02 -.473E+02 -.106E+02 -.846E+02 0.485E+02 0.265E+01 0.460E+01 -.111E+01 -.104E-03 0.608E-03 0.467E-03
-.477E+02 -.159E+02 0.623E+02 0.499E+02 0.203E+02 -.656E+02 -.244E+01 -.419E+01 0.299E+01 0.234E-03 0.235E-02 0.199E-04
-.724E+02 0.355E+02 -.305E+02 0.762E+02 -.369E+02 0.347E+02 -.363E+01 0.141E+01 -.410E+01 0.769E-03 0.301E-02 0.158E-02
-.185E+02 0.397E+02 0.548E+02 0.182E+02 -.456E+02 -.582E+02 -.101E-01 0.460E+01 0.259E+01 -.109E-03 0.789E-02 -.198E-04
0.301E+02 0.730E+02 0.240E+02 -.298E+02 -.774E+02 -.274E+02 -.181E+00 0.455E+01 0.330E+01 -.402E-02 0.181E-02 0.262E-02
0.809E+02 0.240E+02 -.289E+02 -.855E+02 -.233E+02 0.308E+02 0.500E+01 -.810E+00 -.195E+01 -.133E-02 0.932E-03 0.872E-03
-.203E+02 0.523E+02 -.632E+02 0.237E+02 -.537E+02 0.676E+02 -.344E+01 0.148E+01 -.427E+01 -.998E-03 0.127E-02 0.209E-02
0.427E+03 -.213E+03 -.314E+02 -.426E+03 0.238E+03 0.803E+01 -.176E+01 -.266E+02 0.250E+02 -.719E-02 0.415E-02 -.857E-03
-.576E+02 0.195E+03 0.106E+03 0.587E+02 -.201E+03 -.107E+03 -.116E+01 0.540E+01 0.503E+00 -.507E-03 -.210E-02 0.197E-03
-.823E+02 -.272E+02 -.223E+03 0.894E+02 0.425E+02 0.214E+03 -.709E+01 -.153E+02 0.912E+01 -.108E-02 0.225E-02 0.611E-03
0.995E+02 0.610E+02 0.610E+02 -.950E+02 -.505E+02 -.502E+02 -.466E+01 -.997E+01 -.111E+02 -.524E-02 0.116E-01 0.424E-02
-----------------------------------------------------------------------------------------------
0.200E+02 0.308E+02 -.221E+02 -.583E-12 0.107E-12 0.107E-12 -.199E+02 -.309E+02 0.221E+02 -.402E-01 0.751E-01 0.314E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.71524 7.73837 8.24057 -0.025367 -0.007768 -0.028803
8.74907 9.08640 6.74554 0.027163 -0.003917 -0.004103
8.76016 10.51463 7.31028 -0.042806 -0.005814 -0.013611
9.93263 10.57663 8.30429 -0.006455 -0.024171 0.007278
10.89787 9.43107 7.88693 0.024569 0.015950 -0.024296
10.24019 8.75168 6.66915 0.036119 -0.029608 -0.036799
7.96539 8.92181 5.45398 -0.004124 0.009818 -0.076239
7.64392 7.83404 11.27958 0.006537 0.003512 0.027360
9.39523 6.43328 10.35906 0.021120 -0.018486 0.017734
9.02579 4.76569 6.51558 -0.071462 0.892270 1.271567
7.23892 3.85841 7.84799 -0.469224 0.088996 0.526227
8.97309 11.16255 6.43389 -0.033047 -0.005502 0.049486
7.80024 10.86099 7.71992 -0.006224 -0.045913 0.001617
10.42246 11.56034 8.28995 -0.031311 -0.014261 -0.016177
9.57392 10.41674 9.33175 0.000971 -0.000241 0.018784
11.90293 9.79967 7.63765 -0.019369 -0.008464 0.016965
11.02136 8.71899 8.71606 0.004783 -0.031739 0.001586
10.46229 7.67766 6.59105 0.042192 0.015742 -0.038828
10.60191 9.21960 5.73228 0.062284 -0.030740 0.010311
8.42199 9.57471 4.68644 -0.044865 -0.031236 -0.013977
6.91157 9.22237 5.56088 0.036947 -0.011967 0.009168
7.99673 7.88959 5.07210 0.007493 0.020387 -0.041299
5.44623 8.42863 9.28018 1.158060 0.835032 -1.610319
2.31957 11.22850 7.52304 -0.003589 -0.014499 0.006481
6.99149 5.40933 6.55618 0.501961 -0.260656 -0.365697
7.00867 8.71111 11.08557 0.017042 -0.020991 0.004152
6.99806 6.97796 11.55786 -0.015359 -0.011851 0.048088
8.27687 8.06247 12.15594 -0.002345 0.011440 0.029417
10.06224 6.64603 11.21284 0.024793 -0.008906 0.027012
10.02368 6.25603 9.47187 0.012347 -0.010680 0.037565
8.84729 5.49857 10.58493 0.068749 -0.065599 0.043291
9.45851 5.59117 5.94981 -0.247546 0.196448 -0.290818
9.71743 4.52226 7.33001 0.235851 0.045127 0.100242
8.99602 3.80649 5.96739 -0.220227 -1.287937 -0.776265
7.24992 2.97403 7.17730 0.067967 0.139084 -0.180651
6.21704 4.05149 8.23791 0.358126 -0.080425 -0.111894
7.90749 3.60166 8.67737 0.020063 0.055063 0.146187
6.03265 8.80817 8.52502 -1.233038 -0.941905 1.556540
8.99954 2.15544 5.97914 -0.056207 0.182973 -0.110787
8.50195 7.56004 10.13821 -0.002692 -0.049147 0.010458
7.74467 5.04924 7.15646 -0.199880 0.510583 -0.226952
-----------------------------------------------------------------------------------
total drift: 0.022888 0.005139 -0.018020
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -210.1429376688 eV
energy without entropy= -209.9986991085 energy(sigma->0) = -210.09485815
d Force = 0.1287748E-01[ 0.149E-02, 0.243E-01] d Energy = 0.1336312E-01-0.486E-03
d Force = 0.5321232E+00[ 0.405E+00, 0.659E+00] d Ewald = 0.5309741E+00 0.115E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.776E+00 g(Stress)= 0.000E+00
retain information from N= 11 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 37.3829
eigenvalue spectrum of G is381.7689 16.7691 5.6333 1.7229 1.7229 1.1383 0.9915 0.4429 0.4429 0.4641
0.1147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.5696232E-02 (-0.6993440E+00)
number of electron 101.9999993 magnetization
augmentation part 10.4875508 magnetization
free energy = -0.210137232513E+03 energy without entropy= -0.209989278969E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 2) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.7982526E+00 (-0.9273951E-01)
number of electron 101.9999986 magnetization
augmentation part 10.7559322 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1041
0.1041
free energy = -0.210935485159E+03 energy without entropy= -0.210973847434E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 3) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.8025365E+00 (-0.6525785E-01)
number of electron 101.9999981 magnetization
augmentation part 10.4984092 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2579
0.4209 0.0948
free energy = -0.210132948669E+03 energy without entropy= -0.209998457009E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 4) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1339123E-02 (-0.5402087E-02)
number of electron 101.9999987 magnetization
augmentation part 10.5319582 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3486
0.4771 0.4771 0.0915
free energy = -0.210131609545E+03 energy without entropy= -0.210002089668E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 5) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1089098E-01 (-0.5768081E-03)
number of electron 101.9999988 magnetization
augmentation part 10.4897681 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4711
1.0295 0.0910 0.3820 0.3820
free energy = -0.210142500525E+03 energy without entropy= -0.209995791054E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 6) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1128836E-02 (-0.1563046E-03)
number of electron 101.9999988 magnetization
augmentation part 10.5084151 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7407
1.9574 0.9164 0.0909 0.3693 0.3693
free energy = -0.210143629361E+03 energy without entropy= -0.210003014944E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 7) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1809727E-03 (-0.4666634E-04)
number of electron 101.9999988 magnetization
augmentation part 10.4998088 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7399
2.0923 0.9330 0.0909 0.5922 0.3655 0.3655
free energy = -0.210143810334E+03 energy without entropy= -0.210000685844E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 8) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.9653795E-04 (-0.2020787E-04)
number of electron 101.9999988 magnetization
augmentation part 10.5076180 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8230
2.3086 1.0837 1.0837 0.0909 0.3666 0.3666 0.4611
free energy = -0.210143713796E+03 energy without entropy= -0.210002828630E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 9) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.3972418E-04 (-0.3588854E-05)
number of electron 101.9999988 magnetization
augmentation part 10.5044621 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8559
2.3699 1.2548 1.2548 0.0909 0.6965 0.3674 0.3674 0.4454
free energy = -0.210143753520E+03 energy without entropy= -0.210001989100E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 10) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.2474333E-04 (-0.5198633E-06)
number of electron 101.9999988 magnetization
augmentation part 10.5044818 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8664
2.4166 1.6260 1.1823 0.8516 0.0909 0.3670 0.3670 0.4794 0.4167
free energy = -0.210143778263E+03 energy without entropy= -0.210002055244E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 11) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.1620567E-04 (-0.3860446E-06)
number of electron 101.9999988 magnetization
augmentation part 10.5053143 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9256
2.5608 2.0641 1.0562 1.0562 0.8465 0.0909 0.3670 0.3670 0.4562 0.3912
free energy = -0.210143794469E+03 energy without entropy= -0.210002330991E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 12) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.2584187E-04 (-0.2346595E-06)
number of electron 101.9999988 magnetization
augmentation part 10.5051936 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9743
2.6778 2.1791 1.2403 1.2403 0.8550 0.8550 0.0909 0.3670 0.3670 0.4563
0.3885
free energy = -0.210143820311E+03 energy without entropy= -0.210002340766E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 13) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.2837760E-04 (-0.3463082E-06)
number of electron 101.9999988 magnetization
augmentation part 10.5047456 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0204
2.9330 2.3498 1.3946 1.3946 0.8995 0.8995 0.0909 0.7059 0.3670 0.3670
0.4547 0.3881
free energy = -0.210143848689E+03 energy without entropy= -0.210002273893E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 14) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.2339569E-04 (-0.4827789E-06)
number of electron 101.9999988 magnetization
augmentation part 10.5057551 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0837
3.6941 2.4788 1.7278 0.0909 1.2370 0.9685 0.9685 0.8805 0.3670 0.3670
0.4728 0.4480 0.3875
free energy = -0.210143872084E+03 energy without entropy= -0.210002594748E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 15) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.6453264E-05 (-0.2337082E-06)
number of electron 101.9999988 magnetization
augmentation part 10.5057551 magnetization
free energy = -0.210143878537E+03 energy without entropy= -0.210002404121E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.6991 0.5201 0.7215 0.7089
(the norm of the test charge is 1.0000)
1-111.5459 2 -59.5714 3 -58.6182 4 -58.3284 5 -58.4123
6 -58.7673 7 -58.7312 8 -59.3194 9 -59.3840 10 -58.9675
11 -59.1196 12 -41.7508 13 -41.6494 14 -41.4238 15 -41.4296
16 -41.4818 17 -41.5684 18 -41.9910 19 -41.8636 20 -41.9340
21 -41.8985 22 -42.0721 23 -43.7968 24 -39.0762 25 -44.3278
26 -42.1136 27 -41.9749 28 -42.0813 29 -42.0664 30 -42.2804
31 -41.9951 32 -42.1879 33 -41.8272 34 -41.2239 35 -41.4411
36 -41.9494 37 -41.9526 38 -80.0685 39 -77.7692 40 -73.6379
41 -74.6794
E-fermi : -4.0631 XC(G=0): -1.4183 alpha+bet : -0.7126
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.3096 2.00000
2 -26.0809 2.00000
3 -25.9833 2.00000
4 -25.9507 2.00000
5 -25.8865 2.00000
6 -23.3686 2.00000
7 -23.3042 2.00000
8 -22.4314 2.00000
9 -21.1250 2.00000
10 -19.0608 2.00000
11 -18.6661 2.00000
12 -17.7463 2.00000
13 -17.6677 2.00000
14 -17.4847 2.00000
15 -16.3199 2.00000
16 -16.0121 2.00000
17 -15.2807 2.00000
18 -13.9450 2.00000
19 -13.6326 2.00000
20 -12.7201 2.00000
21 -12.5599 2.00000
22 -11.9048 2.00000
23 -11.5588 2.00000
24 -11.4128 2.00000
25 -11.2893 2.00000
26 -11.1880 2.00000
27 -11.1420 2.00000
28 -11.1102 2.00000
29 -10.5341 2.00000
30 -10.3777 2.00000
31 -9.9781 2.00000
32 -9.7117 2.00000
33 -9.5232 2.00000
34 -9.3888 2.00000
35 -9.2699 2.00000
36 -9.1646 2.00000
37 -9.0554 2.00000
38 -9.0383 2.00000
39 -8.4747 2.00000
40 -8.3523 2.00000
41 -8.1684 2.00000
42 -7.9834 2.00000
43 -7.8264 2.00000
44 -7.4712 2.00000
45 -7.2150 2.00000
46 -6.8630 2.00000
47 -6.4630 2.00000
48 -5.5632 2.00000
49 -4.1487 1.65576
50 -4.1471 1.64616
51 -4.1270 1.51141
52 -4.0891 1.21819
53 -3.7099 -0.03152
54 -1.2014 -0.00000
55 -0.7282 -0.00000
56 -0.5784 -0.00000
57 -0.3436 -0.00000
58 0.0265 -0.00000
59 0.0869 -0.00000
60 0.2390 -0.00000
61 0.2549 -0.00000
62 0.4133 -0.00000
63 0.5147 -0.00000
64 0.6697 -0.00000
65 0.7005 -0.00000
66 0.7770 -0.00000
67 0.8475 -0.00000
68 0.9380 -0.00000
69 1.0365 -0.00000
70 1.1091 -0.00000
71 1.2043 -0.00000
72 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
-25.541 -0.023 0.025 -0.036 -0.003 7.839 0.011 -0.012
-0.023 -25.501 -0.028 -0.015 0.037 0.011 7.820 0.013
0.025 -0.028 -25.462 -0.003 -0.019 -0.012 0.013 7.802
-0.036 -0.015 -0.003 -25.466 -0.016 0.017 0.007 0.002
-0.003 0.037 -0.019 -0.016 -25.542 0.001 -0.017 0.009
7.839 0.011 -0.012 0.017 0.001 2.294 -0.004 0.003
0.011 7.820 0.013 0.007 -0.017 -0.004 2.303 -0.005
-0.012 0.013 7.802 0.002 0.009 0.003 -0.005 2.310
0.017 0.007 0.002 7.803 0.007 -0.008 -0.002 -0.002
0.001 -0.017 0.009 0.007 7.840 -0.000 0.008 -0.004
0.000 -0.003 0.003 -0.001 0.001 0.006 0.003 -0.004
0.002 0.009 -0.008 0.004 -0.003 -0.010 -0.007 0.008
-0.003 0.002 0.001 -0.000 0.003 0.001 0.004 -0.003
-0.000 -0.003 0.003 -0.003 0.000 0.001 0.004 0.003
-0.002 -0.000 0.002 0.002 -0.003 0.002 0.001 -0.002
-0.005 0.003 0.002 -0.001 0.005 0.001 0.008 -0.004
-0.001 -0.004 0.005 -0.003 0.000 0.002 0.007 0.005
-0.003 -0.001 0.004 0.004 -0.005 0.004 0.002 -0.004
total augmentation occupancy for first ion, spin component: 1
2.002 -0.000 -0.000 -0.000 -0.000 0.011 -0.003 0.003 -0.001 -0.003 0.002 -0.004 0.008 -0.052 0.091 -0.003
-0.000 2.002 -0.000 0.000 0.001 -0.003 0.009 -0.003 0.001 0.002 -0.005 -0.006 -0.060 0.010 -0.050 0.036
-0.000 -0.000 2.003 0.001 -0.000 0.003 -0.003 0.015 0.005 -0.002 0.005 0.006 -0.026 0.035 0.075 0.016
-0.000 0.000 0.001 2.003 -0.000 -0.001 0.001 0.005 0.013 0.000 -0.003 -0.001 -0.051 0.125 -0.008 0.030
-0.000 0.001 -0.000 -0.000 2.001 -0.003 0.002 -0.002 0.000 0.006 0.002 0.004 0.035 0.026 -0.015 -0.022
0.011 -0.003 0.003 -0.001 -0.003 0.065 -0.019 0.028 -0.002 -0.015 0.001 -0.011 -0.093 -0.164 0.342 0.036
-0.003 0.009 -0.003 0.001 0.002 -0.019 0.044 -0.021 -0.000 0.003 -0.057 -0.000 -0.002 0.090 -0.133 0.003
0.003 -0.003 0.015 0.005 -0.002 0.028 -0.021 0.075 0.035 -0.009 0.042 0.003 -0.126 0.262 0.305 0.042
-0.001 0.001 0.005 0.013 0.000 -0.002 -0.000 0.035 0.072 0.008 -0.021 0.005 -0.131 0.291 0.129 0.038
-0.003 0.002 -0.002 0.000 0.006 -0.015 0.003 -0.009 0.008 0.042 0.016 0.007 0.059 0.086 -0.148 -0.014
0.002 -0.005 0.005 -0.003 0.002 0.001 -0.057 0.042 -0.021 0.016 1.813 0.051 0.172 0.054 0.083 -0.118
-0.004 -0.006 0.006 -0.001 0.004 -0.011 -0.000 0.003 0.005 0.007 0.051 0.011 0.065 0.071 -0.026 -0.021
0.008 -0.060 -0.026 -0.051 0.035 -0.093 -0.002 -0.126 -0.131 0.059 0.172 0.065 2.147 -0.511 -0.516 -0.582
-0.052 0.010 0.035 0.125 0.026 -0.164 0.090 0.262 0.291 0.086 0.054 0.071 -0.511 3.517 -0.027 0.161
0.091 -0.050 0.075 -0.008 -0.015 0.342 -0.133 0.305 0.129 -0.148 0.083 -0.026 -0.516 -0.027 3.087 0.237
-0.003 0.036 0.016 0.030 -0.022 0.036 0.003 0.042 0.038 -0.014 -0.118 -0.021 -0.582 0.161 0.237 0.183
0.031 -0.007 -0.020 -0.075 -0.016 0.042 -0.026 -0.079 -0.087 -0.026 -0.079 -0.022 0.161 -1.041 -0.031 -0.053
-0.057 0.030 -0.047 0.005 0.010 -0.106 0.039 -0.096 -0.043 0.043 -0.008 0.010 0.238 -0.032 -0.949 -0.098
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 13.24078 13.24078 13.24078
Ewald 1018.44390 3990.83746 1998.34475 50.86216 -28.58542 -373.33492
Hartree 2469.07442 5418.97564 3387.14179 125.91970 16.61085 -296.09344
E(xc) -401.31332 -401.53342 -401.43749 -0.47746 -0.26674 -0.37316
Local -4604.32255-10534.18732 -6508.99627 -185.55528 -3.93841 653.17948
n-local -114.63783 -118.27411 -113.57236 -3.70387 -2.33202 -2.18913
augment 194.76531 194.79343 194.14616 -0.00613 1.07741 1.29336
Kinetic 1418.22256 1429.06527 1427.26337 12.61377 17.83510 19.07562
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.5267388 -7.0822613 -3.8692759 -0.3470972 0.4007693 1.5578170
in kB -3.0983683 -3.3620855 -1.8368196 -0.1647737 0.1902529 0.7395256
external PRESSURE = -2.7657578 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
-----------------------------------------------------------------------------------------------
0.230E+03 0.170E+03 0.569E+02 -.228E+03 -.172E+03 -.612E+02 -.266E+01 0.151E+01 0.435E+01 -.612E-03 -.738E-03 -.186E-03
0.285E+01 -.563E+02 0.134E+03 -.225E+01 0.571E+02 -.135E+03 -.604E+00 -.850E+00 0.355E+00 0.999E-04 -.525E-03 0.533E-04
0.526E+02 -.255E+03 0.439E+02 -.529E+02 0.256E+03 -.429E+02 0.265E+00 -.103E+01 -.939E+00 0.714E-04 -.710E-03 0.103E-03
-.109E+03 -.215E+03 -.113E+03 0.110E+03 0.215E+03 0.113E+03 -.467E+00 -.535E+00 -.469E+00 0.138E-03 -.568E-03 0.240E-03
-.260E+03 -.469E+02 -.451E+02 0.260E+03 0.475E+02 0.454E+02 -.518E+00 -.510E+00 -.474E+00 0.304E-04 -.380E-03 0.131E-04
-.209E+03 0.355E+02 0.156E+03 0.210E+03 -.356E+02 -.156E+03 -.783E+00 0.138E-02 -.410E+00 0.292E-04 -.356E-03 -.971E-04
0.911E+02 -.394E+02 0.257E+03 -.916E+02 0.398E+02 -.258E+03 0.471E+00 -.388E+00 0.455E+00 -.984E-05 -.507E-03 -.176E-03
0.102E+03 -.375E+02 -.268E+03 -.105E+03 0.382E+02 0.271E+03 0.210E+01 -.706E+00 -.304E+01 0.110E-03 -.364E-04 0.143E-03
-.166E+03 0.161E+03 -.158E+03 0.168E+03 -.164E+03 0.159E+03 -.203E+01 0.284E+01 -.109E+01 -.372E-04 0.119E-03 0.192E-03
-.142E+03 0.796E+02 0.133E+03 0.145E+03 -.825E+02 -.137E+03 -.380E+01 0.390E+01 0.437E+01 0.123E-03 0.590E-03 -.149E-03
0.127E+03 0.189E+03 -.722E+02 -.129E+03 -.195E+03 0.737E+02 0.105E+01 0.555E+01 -.951E+00 -.331E-03 0.463E-03 0.229E-03
-.787E+01 -.815E+02 0.623E+02 0.882E+01 0.847E+02 -.664E+02 -.972E+00 -.321E+01 0.416E+01 0.130E-04 -.191E-03 0.138E-04
0.629E+02 -.725E+02 -.164E+02 -.677E+02 0.743E+02 0.184E+02 0.487E+01 -.182E+01 -.206E+01 -.365E-04 -.162E-03 0.572E-04
-.458E+02 -.870E+02 -.133E+02 0.482E+02 0.920E+02 0.133E+02 -.248E+01 -.499E+01 0.274E-01 0.178E-04 -.173E-03 0.867E-04
-.326E+01 -.376E+02 -.825E+02 0.149E+01 0.369E+02 0.877E+02 0.177E+01 0.754E+00 -.520E+01 0.265E-04 -.101E-03 0.485E-04
-.962E+02 -.302E+02 0.105E+02 0.101E+03 0.320E+02 -.117E+02 -.508E+01 -.186E+01 0.122E+01 0.149E-04 -.121E-03 0.234E-04
-.631E+02 0.270E+02 -.562E+02 0.638E+02 -.306E+02 0.605E+02 -.694E+00 0.353E+01 -.421E+01 0.144E-04 -.473E-04 0.570E-05
-.591E+02 0.612E+02 0.335E+02 0.603E+02 -.665E+02 -.340E+02 -.119E+01 0.533E+01 0.422E+00 0.185E-04 -.828E-05 -.471E-04
-.590E+02 -.266E+02 0.841E+02 0.609E+02 0.288E+02 -.887E+02 -.182E+01 -.223E+01 0.456E+01 -.267E-05 -.158E-03 -.395E-05
-.116E+02 -.443E+02 0.872E+02 0.137E+02 0.474E+02 -.909E+02 -.217E+01 -.317E+01 0.377E+01 0.168E-04 -.166E-03 -.791E-04
0.804E+02 -.299E+02 0.440E+02 -.857E+02 0.314E+02 -.435E+02 0.532E+01 -.155E+01 -.470E+00 -.742E-04 -.131E-03 -.260E-04
0.122E+02 0.476E+02 0.748E+02 -.121E+02 -.527E+02 -.768E+02 -.137E+00 0.508E+01 0.199E+01 -.312E-05 -.114E-03 -.946E-04
0.104E+03 0.136E+02 -.724E+02 -.106E+03 -.151E+02 0.757E+02 0.401E+01 0.230E+01 -.490E+01 0.358E-04 0.838E-06 -.689E-04
0.102E+02 -.905E+01 0.190E+01 -.102E+02 0.905E+01 -.190E+01 -.797E-02 -.936E-02 0.386E-02 -.133E-04 -.859E-04 0.202E-04
0.823E+02 -.470E+01 0.701E+02 -.872E+02 0.706E+01 -.747E+02 0.535E+01 -.258E+01 0.416E+01 -.400E-04 0.100E-03 -.621E-05
0.530E+02 -.599E+02 -.457E+02 -.562E+02 0.643E+02 0.448E+02 0.322E+01 -.449E+01 0.907E+00 0.300E-04 -.335E-04 0.337E-04
0.562E+02 0.475E+02 -.610E+02 -.593E+02 -.516E+02 0.624E+02 0.316E+01 0.413E+01 -.141E+01 0.448E-04 0.196E-04 0.321E-04
-.240E+02 -.209E+02 -.904E+02 0.271E+02 0.221E+02 0.948E+02 -.310E+01 -.118E+01 -.438E+01 0.127E-04 -.110E-04 0.444E-04
-.651E+02 0.972E+01 -.749E+02 0.685E+02 -.870E+01 0.792E+02 -.336E+01 -.103E+01 -.423E+01 -.951E-05 0.194E-04 0.464E-04
-.739E+02 0.391E+02 0.126E+02 0.772E+02 -.400E+02 -.169E+02 -.324E+01 0.967E+00 0.437E+01 0.131E-04 0.295E-04 0.276E-04
0.798E+01 0.800E+02 -.473E+02 -.106E+02 -.847E+02 0.485E+02 0.265E+01 0.461E+01 -.111E+01 0.267E-06 0.514E-04 0.481E-04
-.475E+02 -.155E+02 0.623E+02 0.497E+02 0.198E+02 -.655E+02 -.241E+01 -.416E+01 0.299E+01 0.370E-04 0.974E-04 -.929E-04
-.722E+02 0.358E+02 -.302E+02 0.761E+02 -.372E+02 0.344E+02 -.364E+01 0.142E+01 -.409E+01 0.658E-04 0.873E-04 0.123E-04
-.180E+02 0.415E+02 0.556E+02 0.177E+02 -.475E+02 -.590E+02 0.354E-01 0.475E+01 0.270E+01 0.355E-04 0.153E-03 -.525E-04
0.299E+02 0.729E+02 0.244E+02 -.296E+02 -.774E+02 -.279E+02 -.159E+00 0.458E+01 0.333E+01 -.548E-04 0.996E-04 0.499E-04
0.807E+02 0.241E+02 -.288E+02 -.852E+02 -.235E+02 0.306E+02 0.495E+01 -.801E+00 -.192E+01 0.268E-04 0.992E-04 -.721E-05
-.203E+02 0.524E+02 -.632E+02 0.239E+02 -.539E+02 0.678E+02 -.346E+01 0.150E+01 -.433E+01 -.469E-04 0.933E-04 0.336E-04
0.427E+03 -.212E+03 -.312E+02 -.426E+03 0.238E+03 0.756E+01 -.182E+01 -.266E+02 0.251E+02 -.288E-03 -.567E-03 0.782E-04
-.565E+02 0.190E+03 0.104E+03 0.575E+02 -.195E+03 -.105E+03 -.115E+01 0.481E+01 0.503E+00 -.174E-04 -.164E-02 -.132E-03
-.821E+02 -.272E+02 -.223E+03 0.892E+02 0.424E+02 0.214E+03 -.710E+01 -.153E+02 0.907E+01 -.868E-04 -.802E-04 0.261E-03
0.992E+02 0.622E+02 0.609E+02 -.945E+02 -.516E+02 -.499E+02 -.459E+01 -.102E+02 -.113E+02 -.369E-03 0.537E-03 0.774E-04
-----------------------------------------------------------------------------------------------
0.203E+02 0.316E+02 -.219E+02 0.185E-12 -.149E-12 -.313E-12 -.202E+02 -.316E+02 0.219E+02 -.101E-02 -.505E-02 0.754E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.71740 7.73714 8.24037 -0.042117 0.000931 -0.014939
8.74979 9.08602 6.74564 -0.008094 -0.010638 -0.038722
8.76048 10.51376 7.30953 -0.091531 0.014636 0.059207
9.93245 10.57654 8.30490 0.003124 -0.035296 -0.031600
10.89756 9.43012 7.88797 0.048982 0.088828 -0.104350
10.23973 8.75258 6.66816 0.074198 -0.122922 0.026319
7.96517 8.92144 5.45392 0.010785 0.021891 -0.086484
7.64474 7.83361 11.27992 -0.069224 0.020091 -0.009171
9.39510 6.43308 10.35947 0.040443 -0.034158 -0.005802
9.02809 4.77138 6.51853 -0.150835 0.913374 1.187637
7.24258 3.85842 7.84802 -0.735776 0.254864 0.524739
8.97271 11.16197 6.43438 -0.026124 0.004164 0.027811
7.79955 10.86090 7.72026 0.031503 -0.062819 -0.019497
10.42211 11.56019 8.28975 -0.029008 -0.012805 -0.015380
9.57417 10.41678 9.33153 -0.012389 -0.001629 0.043706
11.90331 9.79985 7.63756 -0.052488 -0.023677 0.028961
11.02139 8.71940 8.71546 0.008411 -0.074884 0.044558
10.46284 7.67696 6.59073 0.029760 0.065824 -0.040723
10.60200 9.21920 5.73270 0.073014 -0.006909 -0.023010
8.42197 9.57491 4.68593 -0.053239 -0.043969 0.003098
6.91152 9.22239 5.56085 0.036128 -0.012845 0.011048
7.99675 7.88943 5.07154 0.006859 0.020710 -0.040022
5.44710 8.42857 9.27863 1.102909 0.788100 -1.536128
2.31957 11.22839 7.52309 -0.003462 -0.014978 0.006616
6.99303 5.40690 6.55253 0.378199 -0.223650 -0.413455
7.00843 8.71135 11.08545 0.039508 -0.049080 0.011167
6.99772 6.97786 11.55824 -0.005438 -0.003364 0.047097
8.27654 8.06241 12.15521 0.025476 0.017886 0.058243
10.06224 6.64612 11.21284 0.026188 -0.006941 0.031070
10.02402 6.25566 9.47185 0.002630 -0.007880 0.052873
8.84785 5.49796 10.58517 0.067645 -0.065384 0.044869
9.45964 5.59867 5.95018 -0.269262 0.162565 -0.218979
9.72045 4.52660 7.33177 0.216137 0.056655 0.103940
8.99003 3.82180 5.96372 -0.216864 -1.203428 -0.743245
7.25050 2.97822 7.17672 0.090719 0.077159 -0.243976
6.21641 4.05078 8.23812 0.448452 -0.126624 -0.133244
7.90608 3.60264 8.67634 0.110606 0.033859 0.228698
6.03248 8.80445 8.52515 -1.157917 -0.914677 1.470791
8.99837 2.12247 5.97899 -0.066321 0.145674 -0.092662
8.50160 7.55915 10.13811 0.004075 -0.049707 0.005459
7.73876 5.05779 7.16273 0.114336 0.421055 -0.206519
-----------------------------------------------------------------------------------
total drift: 0.024810 0.003083 -0.015493
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -210.1438785375 eV
energy without entropy= -210.0024041207 energy(sigma->0) = -210.09672040
d Force = 0.7852051E-03[-0.898E-03, 0.247E-02] d Energy = 0.9408687E-03-0.156E-03
d Force = 0.3295733E+01[ 0.319E+01, 0.340E+01] d Ewald = 0.3294816E+01 0.917E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.728E+00 g(Stress)= 0.000E+00
retain information from N= 12 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 36.9430
eigenvalue spectrum of G is386.3889 43.4280 5.0313 2.5796 1.5942 1.5942 0.9932 0.4614 0.4614 0.4585
0.1151 0.2102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 1) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1221025E+00 (-0.6374407E+01)
number of electron 102.0000031 magnetization
augmentation part 10.4678213 magnetization
free energy = -0.210021769580E+03 energy without entropy= -0.209883026491E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 2) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2575490E+01 (-0.1444723E+01)
number of electron 102.0000023 magnetization
augmentation part 10.8045534 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2184
0.2184
free energy = -0.212597259949E+03 energy without entropy= -0.212613180451E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 3) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2399019E+01 (-0.1617599E+00)
number of electron 102.0000006 magnetization
augmentation part 10.6066691 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3108
0.3108 0.3108
free energy = -0.210198240766E+03 energy without entropy= -0.210139716800E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 4) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1641471E-01 (-0.1555895E+00)
number of electron 102.0000022 magnetization
augmentation part 10.3864508 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3418
0.5682 0.2287 0.2287
free energy = -0.210181826056E+03 energy without entropy= -0.210064115850E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 5) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1811405E-01 (-0.1220802E+00)
number of electron 102.0000018 magnetization
augmentation part 10.6332861 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4398
0.7357 0.6421 0.1907 0.1907
free energy = -0.210199940104E+03 energy without entropy= -0.210140390819E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 6) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1610894E-01 (-0.1619542E+00)
number of electron 102.0000022 magnetization
augmentation part 10.3763638 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7040
1.6315 1.0909 0.4051 0.1963 0.1963
free energy = -0.210216049042E+03 energy without entropy= -0.210102601137E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 7) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.4754393E-01 (-0.9939440E-01)
number of electron 102.0000018 magnetization
augmentation part 10.5881738 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7086
2.0318 1.0020 0.4353 0.3827 0.2000 0.2000
free energy = -0.210168505108E+03 energy without entropy= -0.210066418057E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 8) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1043185E-01 (-0.5515344E-02)
number of electron 102.0000020 magnetization
augmentation part 10.4708733 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7307
2.1372 0.7920 0.7179 0.7179 0.3489 0.2004 0.2004
free energy = -0.210158073261E+03 energy without entropy= -0.210019986128E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 9) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.2928933E-03 (-0.3071777E-03)
number of electron 102.0000020 magnetization
augmentation part 10.4778293 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7444
2.1787 1.0483 1.0483 0.2001 0.2001 0.4641 0.4641 0.3517
free energy = -0.210158366154E+03 energy without entropy= -0.210023534439E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 10) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1861424E-02 (-0.8019050E-03)
number of electron 102.0000020 magnetization
augmentation part 10.5253419 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7971
2.2719 1.4863 1.0351 0.6179 0.6179 0.2001 0.2001 0.3721 0.3721
free energy = -0.210156504730E+03 energy without entropy= -0.210031258924E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 11) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.4938755E-03 (-0.1910012E-04)
number of electron 102.0000020 magnetization
augmentation part 10.5176596 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8425
2.4247 1.7716 0.9773 0.6913 0.6913 0.7325 0.2001 0.2001 0.3678 0.3678
free energy = -0.210156998605E+03 energy without entropy= -0.210028803735E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 12) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1380719E-03 (-0.5204010E-04)
number of electron 102.0000020 magnetization
augmentation part 10.5070688 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8552
2.5951 1.9979 0.8635 0.8635 0.7484 0.7484 0.2001 0.2001 0.4426 0.3692
0.3782
free energy = -0.210156860533E+03 energy without entropy= -0.210026400929E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 13) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.2822145E-03 (-0.2419307E-05)
number of electron 102.0000020 magnetization
augmentation part 10.5076165 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8720
2.6704 1.9771 1.0566 1.0566 0.9412 0.6022 0.6022 0.2001 0.2001 0.4275
0.3649 0.3649
free energy = -0.210157142748E+03 energy without entropy= -0.210026949792E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 14) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.1432098E-03 (-0.2032013E-05)
number of electron 102.0000020 magnetization
augmentation part 10.5084869 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9980
2.9702 2.0993 2.0993 1.0155 1.0155 0.9565 0.6319 0.6319 0.2001 0.2001
0.3682 0.3682 0.4165
free energy = -0.210157285958E+03 energy without entropy= -0.210027204633E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 15) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.2161373E-03 (-0.5949721E-05)
number of electron 102.0000020 magnetization
augmentation part 10.5062392 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0829
4.2108 2.5235 1.7853 1.0892 1.0892 0.8209 0.8209 0.6344 0.6344 0.2001
0.2001 0.3676 0.3676 0.4164
free energy = -0.210157502095E+03 energy without entropy= -0.210027022742E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 16) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.9065480E-04 (-0.2204736E-05)
number of electron 102.0000020 magnetization
augmentation part 10.5086943 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1349
4.9994 2.5796 1.7848 1.2107 1.0499 0.9661 0.9661 0.2001 0.2001 0.6310
0.6310 0.6528 0.3676 0.3676 0.4169
free energy = -0.210157592750E+03 energy without entropy= -0.210027761303E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 17) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.3712229E-04 (-0.3666981E-06)
number of electron 102.0000020 magnetization
augmentation part 10.5083555 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1648
5.4402 2.5921 1.9400 1.3423 1.3423 0.9250 0.8918 0.8918 0.6314 0.6314
0.2001 0.2001 0.3676 0.3676 0.4174 0.4561
free energy = -0.210157629872E+03 energy without entropy= -0.210027688594E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 18) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.2236690E-04 (-0.4810545E-06)
number of electron 102.0000020 magnetization
augmentation part 10.5072392 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2317
6.1333 2.4118 2.4118 1.7894 1.2109 1.0210 1.0210 0.8987 0.8077 0.6315
0.6315 0.2001 0.2001 0.3677 0.3677 0.4135 0.4215
free energy = -0.210157652239E+03 energy without entropy= -0.210027438654E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 19) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.3163448E-04 (-0.2418954E-06)
number of electron 102.0000020 magnetization
augmentation part 10.5073055 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2585
6.5755 2.8071 2.5214 1.7803 1.1301 1.1301 1.0430 0.8999 0.8999 0.2001
0.2001 0.6302 0.6302 0.6379 0.3676 0.3676 0.4152 0.4171
free energy = -0.210157683873E+03 energy without entropy= -0.210027488182E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 20) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.1318596E-04 (-0.9323648E-07)
number of electron 102.0000020 magnetization
augmentation part 10.5073421 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2652
6.8240 3.1897 2.4515 1.6707 1.2897 1.2897 0.9790 0.9790 0.9965 0.7316
0.6308 0.6308 0.2001 0.2001 0.3676 0.3676 0.4291 0.4151 0.3959
free energy = -0.210157697059E+03 energy without entropy= -0.210027509503E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 21) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.4657878E-05 (-0.2531962E-07)
number of electron 102.0000020 magnetization
augmentation part 10.5073421 magnetization
free energy = -0.210157701717E+03 energy without entropy= -0.210027507343E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.6991 0.5201 0.7215 0.7089
(the norm of the test charge is 1.0000)
1-111.6183 2 -59.6323 3 -58.6478 4 -58.3527 5 -58.4398
6 -58.7989 7 -58.7614 8 -59.3485 9 -59.4132 10 -58.9806
11 -59.1443 12 -41.7674 13 -41.7063 14 -41.4392 15 -41.4371
16 -41.5357 17 -41.5409 18 -42.0675 19 -41.8742 20 -41.9781
21 -41.9264 22 -42.1040 23 -43.8930 24 -38.9747 25 -44.2958
26 -42.1670 27 -42.0098 28 -42.0915 29 -42.0856 30 -42.3340
31 -42.0192 32 -42.2038 33 -41.8832 34 -41.2878 35 -41.3957
36 -42.0573 37 -41.9395 38 -80.1156 39 -77.6845 40 -73.6745
41 -74.6959
E-fermi : -3.9959 XC(G=0): -1.4189 alpha+bet : -0.7126
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.3843 2.00000
2 -26.1546 2.00000
3 -26.0560 2.00000
4 -26.0232 2.00000
5 -25.9567 2.00000
6 -23.4422 2.00000
7 -23.2862 2.00000
8 -22.4584 2.00000
9 -21.1542 2.00000
10 -18.8791 2.00000
11 -18.6952 2.00000
12 -17.7816 2.00000
13 -17.7016 2.00000
14 -17.4995 2.00000
15 -16.3514 2.00000
16 -16.0163 2.00000
17 -15.3182 2.00000
18 -13.9686 2.00000
19 -13.6733 2.00000
20 -12.7599 2.00000
21 -12.5781 2.00000
22 -11.9403 2.00000
23 -11.5979 2.00000
24 -11.4601 2.00000
25 -11.3192 2.00000
26 -11.2165 2.00000
27 -11.1533 2.00000
28 -11.0952 2.00000
29 -10.5586 2.00000
30 -10.4045 2.00000
31 -10.0113 2.00000
32 -9.7354 2.00000
33 -9.5318 2.00000
34 -9.3933 2.00000
35 -9.3232 2.00000
36 -9.2097 2.00000
37 -9.0857 2.00000
38 -9.0467 2.00000
39 -8.5031 2.00000
40 -8.4024 2.00000
41 -8.2109 2.00000
42 -8.0104 2.00000
43 -7.8653 2.00000
44 -7.4804 2.00000
45 -7.2751 2.00000
46 -6.9161 2.00000
47 -6.5155 2.00000
48 -5.5833 2.00000
49 -4.0810 1.65318
50 -4.0740 1.60853
51 -4.0682 1.56977
52 -4.0236 1.23224
53 -3.7164 -0.06372
54 -1.2226 -0.00000
55 -0.7425 -0.00000
56 -0.6008 -0.00000
57 -0.3609 -0.00000
58 0.0051 -0.00000
59 0.0721 -0.00000
60 0.2269 -0.00000
61 0.2375 -0.00000
62 0.4052 -0.00000
63 0.5012 -0.00000
64 0.6563 -0.00000
65 0.6936 -0.00000
66 0.7706 -0.00000
67 0.8369 -0.00000
68 0.9294 -0.00000
69 1.0283 -0.00000
70 1.1015 -0.00000
71 1.1960 -0.00000
72 1.2237 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-25.602 -0.023 0.026 -0.036 -0.003 7.872 0.011 -0.012
-0.023 -25.559 -0.028 -0.015 0.038 0.011 7.852 0.013
0.026 -0.028 -25.519 -0.003 -0.020 -0.012 0.013 7.833
-0.036 -0.015 -0.003 -25.523 -0.016 0.017 0.008 0.002
-0.003 0.038 -0.020 -0.016 -25.602 0.001 -0.018 0.010
7.872 0.011 -0.012 0.017 0.001 2.280 -0.004 0.003
0.011 7.852 0.013 0.008 -0.018 -0.004 2.289 -0.005
-0.012 0.013 7.833 0.002 0.010 0.003 -0.005 2.297
0.017 0.008 0.002 7.834 0.008 -0.008 -0.003 -0.002
0.001 -0.018 0.010 0.008 7.872 -0.000 0.008 -0.004
0.000 -0.003 0.003 -0.001 0.001 0.007 0.003 -0.004
0.002 0.010 -0.009 0.004 -0.004 -0.010 -0.007 0.008
-0.003 0.002 0.002 -0.000 0.004 0.001 0.004 -0.003
-0.000 -0.004 0.002 -0.003 0.000 0.001 0.004 0.003
-0.003 -0.000 0.002 0.002 -0.003 0.003 0.001 -0.002
-0.005 0.002 0.003 -0.001 0.006 0.001 0.008 -0.004
-0.001 -0.005 0.004 -0.004 0.000 0.002 0.007 0.005
-0.004 -0.001 0.004 0.003 -0.006 0.004 0.002 -0.004
total augmentation occupancy for first ion, spin component: 1
2.002 -0.000 -0.000 -0.000 -0.000 0.011 -0.003 0.003 -0.001 -0.003 0.001 -0.004 0.011 -0.052 0.098 -0.005
-0.000 2.002 -0.000 0.000 0.001 -0.003 0.009 -0.003 0.001 0.002 -0.005 -0.006 -0.058 0.017 -0.050 0.035
-0.000 -0.000 2.003 0.001 -0.000 0.003 -0.003 0.015 0.006 -0.002 0.005 0.006 -0.030 0.039 0.075 0.018
-0.000 0.000 0.001 2.003 -0.000 -0.001 0.001 0.006 0.013 0.000 -0.003 -0.001 -0.051 0.128 -0.004 0.030
-0.000 0.001 -0.000 -0.000 2.001 -0.004 0.002 -0.002 0.000 0.006 0.003 0.004 0.029 0.027 -0.014 -0.019
0.011 -0.003 0.003 -0.001 -0.004 0.065 -0.019 0.028 -0.002 -0.016 0.001 -0.011 -0.092 -0.163 0.342 0.035
-0.003 0.009 -0.003 0.001 0.002 -0.019 0.045 -0.021 -0.000 0.003 -0.059 -0.000 -0.004 0.089 -0.133 0.004
0.003 -0.003 0.015 0.006 -0.002 0.028 -0.021 0.076 0.035 -0.009 0.044 0.003 -0.125 0.266 0.308 0.041
-0.001 0.001 0.006 0.013 0.000 -0.002 -0.000 0.035 0.073 0.008 -0.021 0.006 -0.130 0.292 0.131 0.038
-0.003 0.002 -0.002 0.000 0.006 -0.016 0.003 -0.009 0.008 0.043 0.018 0.007 0.063 0.087 -0.153 -0.015
0.001 -0.005 0.005 -0.003 0.003 0.001 -0.059 0.044 -0.021 0.018 1.810 0.052 0.185 0.063 0.085 -0.121
-0.004 -0.006 0.006 -0.001 0.004 -0.011 -0.000 0.003 0.006 0.007 0.052 0.011 0.062 0.071 -0.027 -0.020
0.011 -0.058 -0.030 -0.051 0.029 -0.092 -0.004 -0.125 -0.130 0.063 0.185 0.062 2.147 -0.515 -0.519 -0.585
-0.052 0.017 0.039 0.128 0.027 -0.163 0.089 0.266 0.292 0.087 0.063 0.071 -0.515 3.535 -0.025 0.161
0.098 -0.050 0.075 -0.004 -0.014 0.342 -0.133 0.308 0.131 -0.153 0.085 -0.027 -0.519 -0.025 3.102 0.238
-0.005 0.035 0.018 0.030 -0.019 0.035 0.004 0.041 0.038 -0.015 -0.121 -0.020 -0.585 0.161 0.238 0.185
0.031 -0.011 -0.023 -0.077 -0.016 0.042 -0.025 -0.080 -0.087 -0.026 -0.082 -0.022 0.160 -1.046 -0.032 -0.053
-0.062 0.030 -0.047 0.003 0.010 -0.106 0.039 -0.097 -0.043 0.045 -0.008 0.010 0.239 -0.033 -0.955 -0.098
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 13.24078 13.24078 13.24078
Ewald 1015.10374 3988.29064 1997.07309 60.30483 -36.69153 -365.35792
Hartree 2464.17968 5421.19356 3380.15862 132.31379 7.86781 -290.35797
E(xc) -401.27992 -401.53006 -401.37423 -0.46513 -0.25837 -0.35833
Local -4594.86371-10536.27059 -6499.20077 -200.65088 12.89769 639.63377
n-local -114.54904 -119.03775 -113.39481 -3.71059 -2.48253 -2.14502
augment 194.67545 195.14085 194.03712 -0.02978 1.14599 1.28729
Kinetic 1417.11611 1431.50076 1425.15862 11.90079 17.63600 18.66297
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.3769037 -7.4718137 -4.3015844 -0.3369732 0.1150589 1.3647945
in kB -3.0272387 -3.5470135 -2.0420448 -0.1599677 0.0546207 0.6478941
external PRESSURE = -2.8720990 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
-----------------------------------------------------------------------------------------------
0.228E+03 0.168E+03 0.569E+02 -.225E+03 -.169E+03 -.611E+02 -.288E+01 0.904E+00 0.412E+01 0.141E-02 -.143E-02 -.161E-04
0.286E+01 -.566E+02 0.135E+03 -.223E+01 0.575E+02 -.135E+03 -.665E+00 -.950E+00 0.434E+00 0.254E-03 -.330E-03 -.278E-03
0.530E+02 -.254E+03 0.436E+02 -.533E+02 0.256E+03 -.426E+02 0.334E+00 -.109E+01 -.101E+01 0.217E-03 0.289E-03 -.563E-04
-.109E+03 -.215E+03 -.113E+03 0.109E+03 0.215E+03 0.113E+03 -.502E+00 -.537E+00 -.457E+00 -.369E-04 0.211E-03 0.195E-04
-.260E+03 -.472E+02 -.448E+02 0.260E+03 0.477E+02 0.453E+02 -.586E+00 -.664E+00 -.367E+00 -.163E-03 -.231E-03 -.577E-04
-.209E+03 0.355E+02 0.156E+03 0.210E+03 -.355E+02 -.156E+03 -.825E+00 0.141E+00 -.461E+00 0.273E-04 -.519E-03 -.237E-03
0.911E+02 -.394E+02 0.257E+03 -.916E+02 0.398E+02 -.258E+03 0.486E+00 -.416E+00 0.524E+00 0.275E-03 -.519E-03 -.424E-03
0.102E+03 -.376E+02 -.268E+03 -.105E+03 0.383E+02 0.271E+03 0.219E+01 -.739E+00 -.303E+01 0.171E-03 -.269E-03 0.399E-03
-.166E+03 0.161E+03 -.158E+03 0.168E+03 -.164E+03 0.159E+03 -.207E+01 0.286E+01 -.106E+01 0.784E-04 -.571E-03 -.337E-04
-.141E+03 0.839E+02 0.132E+03 0.145E+03 -.869E+02 -.135E+03 -.387E+01 0.373E+01 0.408E+01 -.929E-05 -.321E-02 -.776E-03
0.125E+03 0.191E+03 -.692E+02 -.127E+03 -.196E+03 0.705E+02 0.121E+01 0.532E+01 -.946E+00 0.157E-02 -.162E-02 -.155E-02
-.786E+01 -.814E+02 0.622E+02 0.880E+01 0.846E+02 -.663E+02 -.978E+00 -.320E+01 0.415E+01 0.463E-04 0.138E-03 -.340E-04
0.631E+02 -.725E+02 -.165E+02 -.681E+02 0.743E+02 0.186E+02 0.492E+01 -.185E+01 -.207E+01 0.119E-03 0.820E-04 0.203E-05
-.457E+02 -.870E+02 -.133E+02 0.482E+02 0.920E+02 0.133E+02 -.247E+01 -.499E+01 0.262E-01 -.632E-04 0.131E-03 -.146E-04
-.327E+01 -.377E+02 -.824E+02 0.153E+01 0.370E+02 0.876E+02 0.176E+01 0.738E+00 -.518E+01 0.305E-05 0.243E-04 0.380E-04
-.964E+02 -.302E+02 0.105E+02 0.102E+03 0.321E+02 -.117E+02 -.515E+01 -.186E+01 0.122E+01 -.993E-04 -.631E-04 -.130E-04
-.631E+02 0.268E+02 -.561E+02 0.637E+02 -.303E+02 0.601E+02 -.678E+00 0.348E+01 -.414E+01 -.371E-04 -.931E-04 0.825E-05
-.593E+02 0.614E+02 0.337E+02 0.605E+02 -.668E+02 -.342E+02 -.121E+01 0.540E+01 0.441E+00 -.188E-04 -.201E-03 -.739E-04
-.590E+02 -.266E+02 0.840E+02 0.608E+02 0.288E+02 -.885E+02 -.181E+01 -.223E+01 0.453E+01 -.227E-04 -.106E-03 -.704E-04
-.116E+02 -.443E+02 0.872E+02 0.138E+02 0.475E+02 -.910E+02 -.218E+01 -.319E+01 0.378E+01 0.573E-04 -.915E-04 -.864E-04
0.804E+02 -.299E+02 0.439E+02 -.857E+02 0.314E+02 -.434E+02 0.532E+01 -.155E+01 -.482E+00 0.112E-03 -.129E-03 -.981E-04
0.122E+02 0.476E+02 0.748E+02 -.121E+02 -.527E+02 -.769E+02 -.138E+00 0.508E+01 0.199E+01 0.650E-04 -.200E-03 -.102E-03
0.104E+03 0.131E+02 -.729E+02 -.107E+03 -.147E+02 0.766E+02 0.412E+01 0.229E+01 -.502E+01 0.131E-03 -.173E-03 0.952E-04
0.102E+02 -.904E+01 0.189E+01 -.102E+02 0.904E+01 -.189E+01 -.733E-02 -.103E-01 0.419E-02 -.291E-05 -.327E-04 0.216E-04
0.812E+02 -.255E+01 0.721E+02 -.860E+02 0.464E+01 -.767E+02 0.520E+01 -.231E+01 0.434E+01 0.205E-03 -.391E-03 -.145E-03
0.531E+02 -.601E+02 -.457E+02 -.563E+02 0.646E+02 0.448E+02 0.323E+01 -.453E+01 0.910E+00 0.602E-04 -.399E-04 0.935E-04
0.561E+02 0.475E+02 -.611E+02 -.593E+02 -.517E+02 0.626E+02 0.316E+01 0.415E+01 -.142E+01 0.460E-04 -.104E-03 0.888E-04
-.241E+02 -.209E+02 -.903E+02 0.271E+02 0.221E+02 0.946E+02 -.310E+01 -.117E+01 -.435E+01 0.470E-04 -.539E-04 0.124E-03
-.651E+02 0.962E+01 -.750E+02 0.684E+02 -.859E+01 0.792E+02 -.335E+01 -.104E+01 -.423E+01 -.110E-04 -.893E-04 0.470E-04
-.741E+02 0.391E+02 0.125E+02 0.774E+02 -.401E+02 -.169E+02 -.327E+01 0.971E+00 0.440E+01 -.143E-04 -.179E-03 -.672E-04
0.787E+01 0.800E+02 -.475E+02 -.104E+02 -.847E+02 0.486E+02 0.264E+01 0.461E+01 -.112E+01 0.195E-04 -.141E-03 -.366E-04
-.473E+02 -.147E+02 0.626E+02 0.494E+02 0.191E+02 -.658E+02 -.238E+01 -.415E+01 0.302E+01 -.420E-04 -.497E-03 -.552E-04
-.722E+02 0.370E+02 -.294E+02 0.761E+02 -.384E+02 0.336E+02 -.368E+01 0.146E+01 -.410E+01 -.183E-03 -.611E-03 -.345E-03
-.165E+02 0.461E+02 0.577E+02 0.162E+02 -.522E+02 -.613E+02 0.187E+00 0.499E+01 0.297E+01 0.199E-04 -.145E-02 0.138E-04
0.289E+02 0.720E+02 0.250E+02 -.286E+02 -.762E+02 -.284E+02 -.182E+00 0.446E+01 0.326E+01 0.862E-03 -.410E-03 -.542E-03
0.811E+02 0.250E+02 -.287E+02 -.860E+02 -.243E+02 0.307E+02 0.511E+01 -.737E+00 -.197E+01 0.266E-03 -.201E-03 -.188E-03
-.204E+02 0.529E+02 -.625E+02 0.239E+02 -.544E+02 0.669E+02 -.344E+01 0.155E+01 -.426E+01 0.215E-03 -.290E-03 -.453E-03
0.428E+03 -.211E+03 -.303E+02 -.427E+03 0.236E+03 0.628E+01 -.191E+01 -.265E+02 0.254E+02 0.930E-03 -.779E-03 0.275E-03
-.530E+02 0.176E+03 0.985E+02 0.540E+02 -.179E+03 -.991E+02 -.117E+01 0.367E+01 0.546E+00 0.552E-04 0.760E-03 0.841E-04
-.818E+02 -.268E+02 -.224E+03 0.889E+02 0.421E+02 0.216E+03 -.718E+01 -.153E+02 0.885E+01 0.305E-03 -.466E-03 0.160E-03
0.976E+02 0.657E+02 0.602E+02 -.929E+02 -.545E+02 -.488E+02 -.457E+01 -.107E+02 -.118E+02 0.120E-02 -.277E-02 -.121E-02
-----------------------------------------------------------------------------------------------
0.204E+02 0.340E+02 -.214E+02 0.398E-12 -.639E-13 -.497E-13 -.204E+02 -.340E+02 0.214E+02 0.806E-02 -.166E-01 -.550E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.72242 7.73401 8.24089 -0.040295 0.004868 -0.020442
8.75060 9.08459 6.74471 -0.033141 -0.032201 -0.057570
8.75803 10.51237 7.31128 0.041224 -0.019001 -0.025765
9.93271 10.57527 8.30421 -0.047446 0.001977 0.020849
10.89838 9.43275 7.88551 -0.028450 -0.146754 0.081315
10.24082 8.74902 6.66836 0.059520 0.117503 -0.038865
7.96505 8.92124 5.45168 0.001217 -0.014358 -0.015656
7.64243 7.83333 11.27925 0.057950 -0.032986 0.032337
9.39631 6.43113 10.35892 -0.002543 -0.020932 0.090960
9.03386 4.79203 6.52791 -0.332845 0.743515 1.021549
7.23933 3.87151 7.85085 -0.328686 -0.078683 0.386255
8.97173 11.16064 6.43500 -0.040196 -0.017787 0.053047
7.79972 10.85932 7.71998 -0.047229 -0.042634 0.018898
10.42093 11.55969 8.28911 -0.032764 -0.011322 -0.018908
9.57402 10.41684 9.33275 0.015507 -0.004551 -0.003661
11.90203 9.79928 7.63820 0.042722 0.020869 -0.006227
11.02182 8.71735 8.71679 -0.001133 0.042725 -0.076648
10.46399 7.67821 6.58941 0.058467 -0.061517 -0.037705
10.60335 9.21925 5.73215 0.045525 -0.044458 0.020138
8.42097 9.57435 4.68556 -0.030467 -0.013466 -0.029777
6.91169 9.22230 5.56095 0.036893 -0.014871 0.005513
7.99684 7.88912 5.06969 0.004051 0.023781 -0.044597
5.44895 8.42732 9.27457 0.994909 0.687592 -1.388079
2.31956 11.22793 7.52329 -0.002428 -0.016711 0.007202
6.99638 5.39892 6.53853 0.447432 -0.209510 -0.250495
7.00920 8.71022 11.08548 -0.005904 0.006842 -0.009675
6.99734 6.97813 11.55951 -0.026591 -0.018261 0.049836
8.27712 8.06264 12.15467 -0.007498 0.008443 0.013469
10.06252 6.64651 11.21336 0.017814 -0.013605 0.009488
10.02432 6.25467 9.47324 0.041716 -0.017667 0.001643
8.84989 5.49569 10.58627 0.074966 -0.061351 0.040076
9.45951 5.61987 5.95579 -0.263233 0.212309 -0.135134
9.72703 4.54200 7.33518 0.246517 0.031437 0.142479
8.97032 3.86812 5.95232 -0.167065 -1.083793 -0.667742
7.25404 2.98786 7.16963 0.112775 0.263186 -0.138522
6.22007 4.04560 8.23758 0.172823 -0.044683 -0.031405
7.90608 3.60478 8.67785 0.036627 0.073339 0.152112
6.03384 8.79200 8.52366 -1.050887 -0.832651 1.305778
8.99391 2.02131 5.97886 -0.105552 0.160919 -0.036115
8.50093 7.55622 10.13752 -0.009006 -0.049591 0.008531
7.73419 5.08041 7.18149 0.094705 0.504038 -0.428487
-----------------------------------------------------------------------------------
total drift: 0.015633 -0.000089 -0.009583
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -210.1577017172 eV
energy without entropy= -210.0275073430 energy(sigma->0) = -210.11430359
d Force = 0.1246464E-01[ 0.318E-02, 0.218E-01] d Energy = 0.1382318E-01-0.136E-02
d Force = 0.7177858E+01[ 0.625E+01, 0.810E+01] d Ewald = 0.7158609E+01 0.192E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.570E+00 g(Stress)= 0.000E+00
retain information from N= 13 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 35.3027
eigenvalue spectrum of G is391.6238 46.0309 7.4353 7.4353 1.6485 1.6485 0.9984 0.5216 0.4522 0.4522
0.2971 0.2971 0.0941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.4084116E+00 (-0.1291852E+02)
number of electron 102.0000019 magnetization
augmentation part 10.4627050 magnetization
free energy = -0.209749285421E+03 energy without entropy= -0.209620161610E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 2) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.3769100E+01 (-0.2620558E+01)
number of electron 101.9999999 magnetization
augmentation part 10.8309915 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2480
0.2480
free energy = -0.213518385560E+03 energy without entropy= -0.213542091135E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 3) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.3191293E+01 (-0.2025020E+00)
number of electron 102.0000006 magnetization
augmentation part 10.7301552 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3769
0.3769 0.3769
free energy = -0.210327092998E+03 energy without entropy= -0.210374660755E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 4) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.3196691E+00 (-0.1186525E+01)
number of electron 102.0000039 magnetization
augmentation part 10.1608982 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3140
0.5025 0.2197 0.2197
free energy = -0.210646762141E+03 energy without entropy= -0.210491094234E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 5) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.3162598E+00 (-0.8478141E+00)
number of electron 102.0000005 magnetization
augmentation part 10.7317910 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5679
0.9267 0.9267 0.2091 0.2091
free energy = -0.210330502312E+03 energy without entropy= -0.210326099142E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 6) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1422213E+00 (-0.6467281E+00)
number of electron 102.0000024 magnetization
augmentation part 10.4105426 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4254
0.7590 0.7590 0.2213 0.2213 0.1662
free energy = -0.210472723576E+03 energy without entropy= -0.210333013768E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 7) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1335084E+00 (-0.6276109E-02)
number of electron 102.0000024 magnetization
augmentation part 10.3958161 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4364
0.7399 0.7399 0.3623 0.3623 0.2071 0.2071
free energy = -0.210339215163E+03 energy without entropy= -0.210214335204E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 8) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2504386E-01 (-0.1093749E-01)
number of electron 102.0000025 magnetization
augmentation part 10.3879322 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5328
0.9077 0.9077 0.5502 0.5502 0.2133 0.2133 0.3868
free energy = -0.210364259025E+03 energy without entropy= -0.210257312539E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 9) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.3021548E-01 (-0.2050833E-01)
number of electron 102.0000030 magnetization
augmentation part 10.3023243 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6335
1.3001 1.3001 0.6042 0.6042 0.2134 0.2134 0.4163 0.4163
free energy = -0.210334043549E+03 energy without entropy= -0.210212601944E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 10) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1734596E+00 (-0.1253242E+00)
number of electron 102.0000015 magnetization
augmentation part 10.5559780 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6700
1.9711 1.0987 0.5873 0.5873 0.2136 0.2136 0.4647 0.4647 0.4290
free energy = -0.210160583934E+03 energy without entropy= -0.210045308345E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 11) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.4839542E-01 (-0.8478614E-02)
number of electron 102.0000009 magnetization
augmentation part 10.6491834 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6630
2.0592 1.0893 0.5929 0.5929 0.6248 0.2135 0.2135 0.4341 0.4341 0.3761
free energy = -0.210208979355E+03 energy without entropy= -0.210160231957E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 12) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.5514107E-01 (-0.7967312E-03)
number of electron 102.0000016 magnetization
augmentation part 10.5357581 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6605
2.0697 1.1864 0.5945 0.5945 0.6612 0.4967 0.4967 0.2135 0.2135 0.3694
0.3694
free energy = -0.210153838289E+03 energy without entropy= -0.210029582746E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 13) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.7573520E-02 (-0.4517349E-03)
number of electron 102.0000018 magnetization
augmentation part 10.4947044 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7290
2.2743 1.4595 0.5944 0.5944 0.9374 0.5869 0.5869 0.2135 0.2135 0.4569
0.4569 0.3733
free energy = -0.210161411809E+03 energy without entropy= -0.210028404903E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 14) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1639239E-02 (-0.1738265E-03)
number of electron 102.0000018 magnetization
augmentation part 10.5023708 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7637
2.5532 1.8151 1.0125 0.5939 0.5939 0.5872 0.5872 0.2135 0.2135 0.4976
0.4976 0.3947 0.3687
free energy = -0.210159772570E+03 energy without entropy= -0.210027864654E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 15) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.3552172E-03 (-0.3075937E-04)
number of electron 102.0000018 magnetization
augmentation part 10.5003682 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7881
2.6739 1.8544 1.0897 0.5938 0.5938 0.8177 0.6400 0.6400 0.2135 0.2135
0.4720 0.4720 0.3661 0.3929
free energy = -0.210160127787E+03 energy without entropy= -0.210027620636E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 16) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.8701523E-03 (-0.2878332E-04)
number of electron 102.0000019 magnetization
augmentation part 10.4931194 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8045
2.6083 2.0382 1.2496 0.5941 0.5941 0.8415 0.8415 0.5968 0.5968 0.2135
0.2135 0.4630 0.4630 0.3963 0.3567
free energy = -0.210160997940E+03 energy without entropy= -0.210027038466E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 17) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1103223E-02 (-0.6053588E-04)
number of electron 102.0000018 magnetization
augmentation part 10.5102576 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8509
2.8372 2.2932 1.1610 1.1610 0.5941 0.5941 0.8492 0.8492 0.5911 0.5911
0.2135 0.2135 0.4591 0.4591 0.3911 0.3567
free energy = -0.210159894717E+03 energy without entropy= -0.210028724467E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 18) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.6731979E-03 (-0.1083216E-04)
number of electron 102.0000017 magnetization
augmentation part 10.5137500 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9758
4.0842 2.5699 1.8700 0.5941 0.5941 1.0642 0.8829 0.8829 0.7728 0.5892
0.5892 0.2135 0.2135 0.4603 0.4603 0.3912 0.3568
free energy = -0.210160567914E+03 energy without entropy= -0.210030433088E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 19) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.3668021E-03 (-0.8597855E-05)
number of electron 102.0000017 magnetization
augmentation part 10.5169958 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0507
5.1496 2.5769 1.9179 0.5941 0.5941 1.2571 1.0116 1.0116 0.2135 0.2135
0.5941 0.5941 0.8087 0.7100 0.4595 0.4595 0.3909 0.3566
free energy = -0.210160934717E+03 energy without entropy= -0.210031479765E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 20) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) : 0.2627322E-04 (-0.1844272E-05)
number of electron 102.0000017 magnetization
augmentation part 10.5145870 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0722
5.5371 2.5463 1.9932 0.5941 0.5941 1.2377 1.2377 0.9544 0.9544 0.2135
0.2135 0.5945 0.5945 0.7201 0.7201 0.4596 0.4596 0.3910 0.3566
free energy = -0.210160908443E+03 energy without entropy= -0.210030810764E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 21) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.3879878E-04 (-0.9222864E-06)
number of electron 102.0000017 magnetization
augmentation part 10.5125438 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1035
5.7229 2.4286 2.4286 1.7340 0.5941 0.5941 1.1644 0.9533 0.9533 0.2135
0.2135 0.5939 0.5939 0.7722 0.7722 0.6712 0.4597 0.4597 0.3910 0.3566
free energy = -0.210160947242E+03 energy without entropy= -0.210030334345E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 22) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.4563090E-04 (-0.5189334E-06)
number of electron 102.0000018 magnetization
augmentation part 10.5113019 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1522
6.3578 2.8052 2.5087 1.8411 1.2894 0.5941 0.5941 1.0350 0.9887 0.8950
0.8950 0.5937 0.5937 0.2135 0.2135 0.6784 0.4597 0.4597 0.3566 0.3910
0.4332
free energy = -0.210160992873E+03 energy without entropy= -0.210030103026E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 23) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.2576294E-04 (-0.1306589E-06)
number of electron 102.0000018 magnetization
augmentation part 10.5113050 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1997
6.7961 3.2065 2.4887 1.7293 1.7293 0.5941 0.5941 1.1025 1.1025 0.9476
0.9476 0.2135 0.2135 0.5939 0.5939 0.7462 0.7462 0.4596 0.4596 0.3566
0.3910 0.3811
free energy = -0.210161018636E+03 energy without entropy= -0.210030132369E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 24) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.1481735E-04 (-0.1477768E-06)
number of electron 102.0000018 magnetization
augmentation part 10.5107454 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2615
7.3323 3.7146 2.5709 2.1706 1.4883 0.5941 0.5941 1.2706 1.2706 0.2135
0.2135 1.0261 0.9172 0.9172 0.5939 0.5939 0.7450 0.7450 0.4597 0.4597
0.3566 0.3910 0.3769
free energy = -0.210161033453E+03 energy without entropy= -0.210030005861E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 25) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.7135794E-05 (-0.8159480E-07)
number of electron 102.0000018 magnetization
augmentation part 10.5107454 magnetization
free energy = -0.210161040589E+03 energy without entropy= -0.210030018423E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.6991 0.5201 0.7215 0.7089
(the norm of the test charge is 1.0000)
1-111.6971 2 -59.6854 3 -58.6718 4 -58.3704 5 -58.4614
6 -58.8314 7 -58.7928 8 -59.3794 9 -59.4495 10 -59.0711
11 -59.1999 12 -41.7977 13 -41.7092 14 -41.4549 15 -41.4580
16 -41.5210 17 -41.6142 18 -42.0646 19 -41.9308 20 -42.0108
21 -41.9604 22 -42.1458 23 -44.0536 24 -38.8584 25 -44.3461
26 -42.1853 27 -42.0379 28 -42.1270 29 -42.1329 30 -42.3557
31 -42.0631 32 -42.2701 33 -41.9495 34 -41.5387 35 -41.4424
36 -42.0478 37 -41.9648 38 -80.1641 39 -77.6028 40 -73.7136
41 -74.7272
E-fermi : -3.9177 XC(G=0): -1.4214 alpha+bet : -0.7126
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.4700 2.00000
2 -26.2363 2.00000
3 -26.1358 2.00000
4 -26.1027 2.00000
5 -26.0328 2.00000
6 -23.5521 2.00000
7 -23.3010 2.00000
8 -22.4924 2.00000
9 -21.1813 2.00000
10 -18.7294 2.00000
11 -18.7146 2.00000
12 -17.8129 2.00000
13 -17.7287 2.00000
14 -17.5307 2.00000
15 -16.3782 2.00000
16 -16.0699 2.00000
17 -15.3640 2.00000
18 -13.9952 2.00000
19 -13.7193 2.00000
20 -12.7983 2.00000
21 -12.6100 2.00000
22 -11.9673 2.00000
23 -11.6457 2.00000
24 -11.5176 2.00000
25 -11.3733 2.00000
26 -11.2565 2.00000
27 -11.2184 2.00000
28 -11.0910 2.00000
29 -10.5906 2.00000
30 -10.4510 2.00000
31 -10.0376 2.00000
32 -9.7768 2.00000
33 -9.5566 2.00000
34 -9.4239 2.00000
35 -9.3744 2.00000
36 -9.2338 2.00000
37 -9.1321 2.00000
38 -9.0763 2.00000
39 -8.5432 2.00000
40 -8.4131 2.00000
41 -8.2192 2.00000
42 -8.0432 2.00000
43 -7.9092 2.00000
44 -7.5137 2.00000
45 -7.3701 2.00000
46 -6.9932 2.00000
47 -6.6104 2.00000
48 -5.6157 2.00000
49 -4.0100 1.69621
50 -3.9900 1.57005
51 -3.9865 1.54576
52 -3.9474 1.24795
53 -3.7066 -0.05997
54 -1.2399 -0.00000
55 -0.7540 -0.00000
56 -0.6322 -0.00000
57 -0.3788 -0.00000
58 -0.0275 -0.00000
59 0.0592 -0.00000
60 0.2108 -0.00000
61 0.2246 -0.00000
62 0.3990 -0.00000
63 0.4902 -0.00000
64 0.6421 -0.00000
65 0.6787 -0.00000
66 0.7615 -0.00000
67 0.8178 -0.00000
68 0.9221 -0.00000
69 1.0180 -0.00000
70 1.0955 -0.00000
71 1.1867 -0.00000
72 1.2195 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-25.668 -0.024 0.026 -0.037 -0.003 7.907 0.011 -0.013
-0.024 -25.623 -0.029 -0.016 0.038 0.011 7.886 0.013
0.026 -0.029 -25.581 -0.004 -0.022 -0.013 0.013 7.867
-0.037 -0.016 -0.004 -25.584 -0.017 0.018 0.008 0.002
-0.003 0.038 -0.022 -0.017 -25.667 0.001 -0.018 0.010
7.907 0.011 -0.013 0.018 0.001 2.264 -0.004 0.003
0.011 7.886 0.013 0.008 -0.018 -0.004 2.273 -0.005
-0.013 0.013 7.867 0.002 0.010 0.003 -0.005 2.282
0.018 0.008 0.002 7.868 0.008 -0.009 -0.003 -0.002
0.001 -0.018 0.010 0.008 7.907 -0.000 0.009 -0.004
-0.000 -0.004 0.003 -0.001 0.001 0.007 0.003 -0.004
0.002 0.010 -0.009 0.004 -0.004 -0.010 -0.007 0.008
-0.004 0.001 0.003 -0.000 0.005 0.001 0.005 -0.003
-0.000 -0.005 0.002 -0.003 0.000 0.001 0.004 0.003
-0.004 -0.000 0.002 0.001 -0.004 0.003 0.001 -0.002
-0.006 0.002 0.004 -0.001 0.008 0.001 0.008 -0.004
-0.001 -0.007 0.003 -0.004 0.000 0.002 0.007 0.005
-0.006 -0.001 0.004 0.002 -0.006 0.004 0.002 -0.004
total augmentation occupancy for first ion, spin component: 1
2.002 -0.000 -0.000 -0.000 -0.000 0.011 -0.003 0.003 -0.001 -0.004 0.001 -0.004 0.015 -0.052 0.107 -0.007
-0.000 2.002 -0.000 0.000 0.001 -0.003 0.009 -0.003 0.001 0.002 -0.005 -0.006 -0.056 0.025 -0.050 0.034
-0.000 -0.000 2.003 0.001 -0.000 0.003 -0.003 0.016 0.006 -0.002 0.006 0.007 -0.034 0.044 0.075 0.021
-0.000 0.000 0.001 2.003 -0.000 -0.001 0.001 0.006 0.013 0.000 -0.003 -0.001 -0.051 0.132 -0.000 0.030
-0.000 0.001 -0.000 -0.000 2.001 -0.004 0.002 -0.002 0.000 0.006 0.003 0.004 0.021 0.028 -0.014 -0.014
0.011 -0.003 0.003 -0.001 -0.004 0.065 -0.019 0.028 -0.002 -0.016 -0.000 -0.011 -0.090 -0.162 0.343 0.035
-0.003 0.009 -0.003 0.001 0.002 -0.019 0.046 -0.022 -0.000 0.003 -0.061 0.000 -0.006 0.087 -0.133 0.005
0.003 -0.003 0.016 0.006 -0.002 0.028 -0.022 0.078 0.036 -0.010 0.046 0.003 -0.124 0.270 0.312 0.040
-0.001 0.001 0.006 0.013 0.000 -0.002 -0.000 0.036 0.073 0.008 -0.022 0.006 -0.129 0.293 0.133 0.038
-0.004 0.002 -0.002 0.000 0.006 -0.016 0.003 -0.010 0.008 0.045 0.019 0.007 0.067 0.089 -0.160 -0.017
0.001 -0.005 0.006 -0.003 0.003 -0.000 -0.061 0.046 -0.022 0.019 1.806 0.053 0.200 0.073 0.087 -0.125
-0.004 -0.006 0.007 -0.001 0.004 -0.011 0.000 0.003 0.006 0.007 0.053 0.011 0.059 0.071 -0.030 -0.020
0.015 -0.056 -0.034 -0.051 0.021 -0.090 -0.006 -0.124 -0.129 0.067 0.200 0.059 2.151 -0.519 -0.525 -0.592
-0.052 0.025 0.044 0.132 0.028 -0.162 0.087 0.270 0.293 0.089 0.073 0.071 -0.519 3.565 -0.023 0.160
0.107 -0.050 0.075 -0.000 -0.014 0.343 -0.133 0.312 0.133 -0.160 0.087 -0.030 -0.525 -0.023 3.132 0.239
-0.007 0.034 0.021 0.030 -0.014 0.035 0.005 0.040 0.038 -0.017 -0.125 -0.020 -0.592 0.160 0.239 0.187
0.031 -0.016 -0.026 -0.079 -0.017 0.042 -0.024 -0.082 -0.087 -0.027 -0.086 -0.022 0.159 -1.056 -0.034 -0.053
-0.067 0.030 -0.047 0.001 0.010 -0.107 0.039 -0.099 -0.043 0.047 -0.007 0.011 0.240 -0.034 -0.967 -0.099
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 13.24078 13.24078 13.24078
Ewald 1008.59258 3983.66316 2003.13573 72.73194 -47.14938 -351.61550
Hartree 2457.80753 5423.19487 3375.92153 140.96188 -5.07690 -281.28748
E(xc) -401.26396 -401.57659 -401.31942 -0.44918 -0.24058 -0.33652
Local -4581.49699-10535.94779 -6498.67389 -220.65933 36.75528 617.55690
n-local -114.50382 -119.71913 -113.34273 -3.74394 -2.62338 -2.08052
augment 194.63115 195.46840 193.95795 -0.04928 1.21081 1.27319
Kinetic 1416.57571 1433.73753 1422.91050 10.95643 16.97245 17.77109
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.4170024 -7.9387792 -4.1695488 -0.2514741 -0.1516993 1.2811677
in kB -3.0462743 -3.7686910 -1.9793649 -0.1193796 -0.0720146 0.6081949
external PRESSURE = -2.9314434 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
-----------------------------------------------------------------------------------------------
0.225E+03 0.164E+03 0.562E+02 -.221E+03 -.164E+03 -.601E+02 -.311E+01 0.192E+00 0.387E+01 0.482E-02 -.647E-02 -.155E-02
0.295E+01 -.567E+02 0.135E+03 -.224E+01 0.577E+02 -.136E+03 -.677E+00 -.100E+01 0.526E+00 0.780E-03 -.805E-03 -.515E-03
0.535E+02 -.254E+03 0.433E+02 -.538E+02 0.255E+03 -.423E+02 0.271E+00 -.113E+01 -.100E+01 0.880E-03 0.650E-03 -.438E-03
-.109E+03 -.215E+03 -.113E+03 0.110E+03 0.215E+03 0.113E+03 -.512E+00 -.594E+00 -.451E+00 -.344E-03 0.609E-03 -.335E-03
-.260E+03 -.473E+02 -.452E+02 0.260E+03 0.479E+02 0.456E+02 -.539E+00 -.554E+00 -.480E+00 -.108E-02 -.515E-03 -.289E-03
-.209E+03 0.348E+02 0.157E+03 0.210E+03 -.349E+02 -.156E+03 -.897E+00 -.117E-01 -.427E+00 -.588E-03 -.110E-02 -.434E-03
0.913E+02 -.395E+02 0.257E+03 -.918E+02 0.400E+02 -.258E+03 0.526E+00 -.417E+00 0.561E+00 0.126E-02 -.114E-02 -.500E-03
0.102E+03 -.378E+02 -.268E+03 -.105E+03 0.385E+02 0.271E+03 0.217E+01 -.722E+00 -.308E+01 0.816E-03 -.959E-03 0.304E-03
-.166E+03 0.161E+03 -.159E+03 0.169E+03 -.164E+03 0.160E+03 -.207E+01 0.286E+01 -.116E+01 -.635E-04 -.142E-02 -.596E-03
-.142E+03 0.909E+02 0.131E+03 0.146E+03 -.936E+02 -.134E+03 -.386E+01 0.352E+01 0.374E+01 -.130E-03 -.858E-02 -.185E-02
0.122E+03 0.191E+03 -.653E+02 -.124E+03 -.196E+03 0.665E+02 0.108E+01 0.529E+01 -.786E+00 0.446E-02 -.437E-02 -.436E-02
-.772E+01 -.814E+02 0.622E+02 0.866E+01 0.846E+02 -.664E+02 -.971E+00 -.322E+01 0.417E+01 0.157E-03 0.411E-03 -.111E-03
0.632E+02 -.724E+02 -.165E+02 -.681E+02 0.741E+02 0.185E+02 0.489E+01 -.184E+01 -.205E+01 0.522E-03 0.234E-03 -.899E-04
-.457E+02 -.870E+02 -.133E+02 0.482E+02 0.920E+02 0.133E+02 -.247E+01 -.501E+01 0.324E-01 -.230E-03 0.404E-03 -.131E-03
-.331E+01 -.377E+02 -.825E+02 0.157E+01 0.370E+02 0.877E+02 0.175E+01 0.734E+00 -.519E+01 0.110E-05 0.849E-04 -.177E-04
-.963E+02 -.303E+02 0.104E+02 0.101E+03 0.321E+02 -.116E+02 -.509E+01 -.186E+01 0.121E+01 -.493E-03 -.109E-03 -.631E-04
-.632E+02 0.269E+02 -.563E+02 0.640E+02 -.305E+02 0.605E+02 -.703E+00 0.352E+01 -.420E+01 -.241E-03 -.240E-03 -.361E-04
-.594E+02 0.611E+02 0.338E+02 0.606E+02 -.664E+02 -.343E+02 -.120E+01 0.534E+01 0.438E+00 -.188E-03 -.508E-03 -.132E-03
-.591E+02 -.266E+02 0.842E+02 0.610E+02 0.289E+02 -.888E+02 -.182E+01 -.224E+01 0.458E+01 -.196E-03 -.184E-03 -.106E-03
-.116E+02 -.444E+02 0.872E+02 0.137E+02 0.475E+02 -.910E+02 -.217E+01 -.320E+01 0.379E+01 0.209E-03 -.111E-03 -.105E-03
0.805E+02 -.300E+02 0.438E+02 -.858E+02 0.315E+02 -.433E+02 0.533E+01 -.157E+01 -.494E+00 0.537E-03 -.288E-03 -.217E-03
0.122E+02 0.476E+02 0.750E+02 -.121E+02 -.527E+02 -.771E+02 -.142E+00 0.508E+01 0.201E+01 0.258E-03 -.498E-03 -.996E-04
0.105E+03 0.125E+02 -.741E+02 -.109E+03 -.143E+02 0.783E+02 0.434E+01 0.231E+01 -.528E+01 0.646E-03 -.586E-03 0.238E-03
0.102E+02 -.904E+01 0.188E+01 -.102E+02 0.903E+01 -.187E+01 -.662E-02 -.113E-01 0.458E-02 0.422E-04 0.700E-04 -.144E-04
0.806E+02 0.608E+00 0.745E+02 -.854E+02 0.127E+01 -.793E+02 0.514E+01 -.195E+01 0.460E+01 0.788E-03 -.113E-02 -.159E-03
0.530E+02 -.602E+02 -.457E+02 -.562E+02 0.647E+02 0.448E+02 0.322E+01 -.452E+01 0.908E+00 0.291E-03 -.193E-03 0.152E-03
0.562E+02 0.474E+02 -.613E+02 -.594E+02 -.516E+02 0.627E+02 0.317E+01 0.414E+01 -.144E+01 0.214E-03 -.278E-03 0.800E-04
-.241E+02 -.211E+02 -.903E+02 0.272E+02 0.223E+02 0.947E+02 -.311E+01 -.119E+01 -.436E+01 0.123E-03 -.181E-03 0.121E-03
-.652E+02 0.944E+01 -.751E+02 0.686E+02 -.839E+01 0.793E+02 -.337E+01 -.106E+01 -.425E+01 -.679E-04 -.261E-03 -.195E-04
-.743E+02 0.392E+02 0.123E+02 0.775E+02 -.401E+02 -.167E+02 -.325E+01 0.956E+00 0.437E+01 -.114E-03 -.481E-03 -.258E-03
0.770E+01 0.802E+02 -.475E+02 -.103E+02 -.849E+02 0.487E+02 0.264E+01 0.463E+01 -.112E+01 0.490E-04 -.377E-03 -.233E-03
-.473E+02 -.138E+02 0.629E+02 0.495E+02 0.183E+02 -.660E+02 -.236E+01 -.418E+01 0.304E+01 -.161E-03 -.140E-02 -.617E-04
-.721E+02 0.383E+02 -.281E+02 0.759E+02 -.398E+02 0.322E+02 -.369E+01 0.147E+01 -.404E+01 -.519E-03 -.174E-02 -.939E-03
-.149E+02 0.511E+02 0.607E+02 0.144E+02 -.574E+02 -.648E+02 0.385E+00 0.516E+01 0.335E+01 0.136E-03 -.405E-02 0.620E-04
0.276E+02 0.712E+02 0.264E+02 -.272E+02 -.753E+02 -.298E+02 -.186E+00 0.443E+01 0.330E+01 0.250E-02 -.146E-02 -.163E-02
0.806E+02 0.259E+02 -.283E+02 -.853E+02 -.253E+02 0.302E+02 0.506E+01 -.634E+00 -.195E+01 0.858E-03 -.574E-03 -.575E-03
-.204E+02 0.534E+02 -.616E+02 0.238E+02 -.548E+02 0.660E+02 -.339E+01 0.158E+01 -.425E+01 0.621E-03 -.839E-03 -.132E-02
0.430E+03 -.208E+03 -.290E+02 -.428E+03 0.234E+03 0.409E+01 -.209E+01 -.263E+02 0.259E+02 0.449E-02 -.299E-02 0.524E-03
-.482E+02 0.157E+03 0.913E+02 0.492E+02 -.160E+03 -.918E+02 -.112E+01 0.279E+01 0.585E+00 0.372E-03 0.908E-03 -.259E-03
-.813E+02 -.262E+02 -.226E+03 0.885E+02 0.415E+02 0.217E+03 -.722E+01 -.153E+02 0.869E+01 0.736E-03 -.156E-02 -.150E-03
0.976E+02 0.713E+02 0.585E+02 -.934E+02 -.595E+02 -.460E+02 -.422E+01 -.117E+02 -.128E+02 0.309E-02 -.672E-02 -.260E-02
-----------------------------------------------------------------------------------------------
0.203E+02 0.363E+02 -.208E+02 -.426E-13 -.782E-13 -.711E-13 -.203E+02 -.362E+02 0.208E+02 0.252E-01 -.487E-01 -.187E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.72904 7.72997 8.24167 -0.018892 0.021809 -0.047659
8.74998 9.08139 6.74203 0.036959 0.005606 -0.020221
8.75820 10.50975 7.31199 -0.069995 -0.035225 0.000898
9.93130 10.57457 8.30434 -0.014561 -0.052485 0.031995
10.89728 9.42899 7.88725 0.072333 0.084716 -0.075143
10.24345 8.75099 6.66699 -0.009915 -0.104598 0.012813
7.96461 8.91991 5.44981 0.013250 -0.000280 -0.017146
7.64212 7.83142 11.27953 0.015237 0.000873 -0.013240
9.39713 6.42809 10.36169 0.021572 -0.003674 -0.029781
9.03497 4.82152 6.53902 -0.239266 0.797297 1.055556
7.24263 3.88306 7.85167 -0.371218 0.060611 0.439218
8.96965 11.15788 6.43689 -0.029259 -0.000041 0.022137
7.79777 10.85703 7.72057 0.001709 -0.062906 -0.000341
10.41886 11.55890 8.28793 -0.023899 -0.008062 -0.022575
9.57458 10.41677 9.33343 0.005257 -0.002366 0.002298
11.90299 9.79978 7.63813 -0.054149 -0.023378 0.030157
11.02219 8.71781 8.71495 0.004663 -0.064548 0.033517
10.46676 7.67630 6.58730 0.043116 0.049100 -0.033807
10.60484 9.21814 5.73247 0.073533 0.005936 -0.037596
8.41979 9.57402 4.68431 -0.027097 -0.011209 -0.028638
6.91241 9.22194 5.56104 0.015515 -0.016328 0.001624
7.99691 7.88911 5.06665 -0.002050 0.001256 -0.054553
5.45287 8.42523 9.26674 0.748146 0.493669 -1.058906
2.31957 11.22707 7.52366 -0.001471 -0.019065 0.007937
7.00559 5.38650 6.52212 0.356950 -0.073257 -0.204640
7.00923 8.70990 11.08484 0.013634 -0.026030 -0.005212
6.99607 6.97801 11.56176 -0.027618 -0.022038 0.049862
8.27731 8.06279 12.15291 0.010904 0.008884 0.027236
10.06277 6.64680 11.21353 0.042255 -0.007076 0.046106
10.02619 6.25285 9.47381 0.013631 -0.013842 0.058174
8.85362 5.49212 10.58802 0.057913 -0.085306 0.053631
9.45651 5.65133 5.96894 -0.218078 0.291180 -0.102691
9.73690 4.56438 7.34058 0.139309 -0.001826 0.036607
8.94224 3.93569 5.93636 -0.096681 -1.197542 -0.721591
7.26120 3.00762 7.15968 0.145613 0.277438 -0.144809
6.21624 4.04014 8.24076 0.307390 -0.027336 -0.098082
7.90641 3.60903 8.68128 0.017382 0.110843 0.080577
6.03460 8.77198 8.52198 -0.815600 -0.644711 0.956871
8.98507 1.87564 5.98085 -0.136693 0.216007 0.020837
8.49966 7.55163 10.13650 0.004425 -0.074852 0.061218
7.73271 5.11776 7.19798 -0.004252 0.152756 -0.312642
-----------------------------------------------------------------------------------
total drift: 0.021983 0.005092 -0.002105
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -210.1610405892 eV
energy without entropy= -210.0300184233 energy(sigma->0) = -210.11736653
d Force = 0.3398782E-02[-0.149E-01, 0.217E-01] d Energy = 0.3338872E-02 0.599E-04
d Force = 0.5116429E+01[ 0.347E+01, 0.676E+01] d Ewald = 0.5075994E+01 0.404E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.430E+00 g(Stress)= 0.000E+00
retain information from N= 14 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 35.2533
eigenvalue spectrum of G is394.3741 72.7564 7.8461 7.8461 3.0488 3.0488 1.0197 0.7975 0.7975 0.6316
0.6316 0.3267 0.3267 0.0943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.4674240E+00 (-0.1336574E+02)
number of electron 102.0000048 magnetization
augmentation part 10.4601718 magnetization
free energy = -0.209693609477E+03 energy without entropy= -0.209557887765E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 2) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.3828006E+01 (-0.2598680E+01)
number of electron 102.0000051 magnetization
augmentation part 10.8381939 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2402
0.2402
free energy = -0.213521615053E+03 energy without entropy= -0.213573895980E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 3) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.3238557E+01 (-0.2550047E+00)
number of electron 102.0000052 magnetization
augmentation part 10.7603544 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1280
0.2187 0.0373
free energy = -0.210283057833E+03 energy without entropy= -0.210341535930E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 4) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2346998E+00 (-0.9569178E-02)
number of electron 102.0000053 magnetization
augmentation part 10.7922220 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3675
0.4275 0.3374 0.3374
free energy = -0.210517757647E+03 energy without entropy= -0.210622293440E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 5) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.2304012E+00 (-0.1565202E-02)
number of electron 102.0000053 magnetization
augmentation part 10.7606203 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5648
0.6978 0.6978 0.4318 0.4318
free energy = -0.210287356497E+03 energy without entropy= -0.210331772479E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 6) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.1639257E+00 (-0.1001746E+01)
number of electron 102.0000048 magnetization
augmentation part 10.4108061 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4319
0.4372 0.4372 0.5575 0.4405 0.2871
free energy = -0.210451282153E+03 energy without entropy= -0.210348475218E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 7) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.1814881E+00 (-0.7331195E-01)
number of electron 102.0000045 magnetization
augmentation part 10.1927060 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3763
0.5712 0.5712 0.4278 0.4278 0.2264 0.0336
free energy = -0.210632770253E+03 energy without entropy= -0.210450604095E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 8) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.2000426E+00 (-0.1020847E-01)
number of electron 102.0000043 magnetization
augmentation part 10.1130670 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3364
0.5944 0.5944 0.4019 0.4019 0.1359 0.1359 0.0904
free energy = -0.210832812897E+03 energy without entropy= -0.210666859256E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 9) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2175054E+00 (-0.6965141E-02)
number of electron 102.0000044 magnetization
augmentation part 10.1803941 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5278
1.0758 1.0758 0.4977 0.4977 0.3711 0.3711 0.2862 0.0475
free energy = -0.210615307489E+03 energy without entropy= -0.210434875711E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 10) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2992741E+00 (-0.8500611E-01)
number of electron 102.0000048 magnetization
augmentation part 10.3880405 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5774
1.2332 1.2332 0.6148 0.6148 0.3477 0.3477 0.3787 0.3787 0.0475
free energy = -0.210316033428E+03 energy without entropy= -0.210215378635E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 11) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2592823E+00 (-0.2229471E-01)
number of electron 102.0000049 magnetization
augmentation part 10.4938724 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6071
1.6935 1.0460 0.6137 0.6137 0.3529 0.3529 0.5122 0.5122 0.3261 0.0475
free energy = -0.210056751108E+03 energy without entropy= -0.209921469400E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 12) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.1156532E+00 (-0.3091566E-01)
number of electron 102.0000051 magnetization
augmentation part 10.6677418 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6507
2.1448 1.0454 0.6128 0.6128 0.6655 0.6655 0.3536 0.3536 0.3284 0.3284
0.0475
free energy = -0.210172404297E+03 energy without entropy= -0.210133184675E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 13) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.6926012E-01 (-0.3230988E-02)
number of electron 102.0000050 magnetization
augmentation part 10.5982440 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6431
2.2042 1.0577 0.6168 0.6168 0.6266 0.6266 0.3504 0.3504 0.5371 0.3414
0.3414 0.0475
free energy = -0.210103144172E+03 energy without entropy= -0.210000782450E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 14) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.4064736E-02 (-0.2026260E-01)
number of electron 102.0000048 magnetization
augmentation part 10.4608030 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6271
2.2198 1.0459 0.6177 0.6177 0.5717 0.5717 0.5944 0.3513 0.3513 0.4176
0.4176 0.3282 0.0475
free energy = -0.210099079437E+03 energy without entropy= -0.209953134287E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 15) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.5903596E-03 (-0.2820115E-02)
number of electron 102.0000049 magnetization
augmentation part 10.4735276 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7052
2.2379 0.6203 0.6203 1.0682 1.0682 0.9210 0.7713 0.7713 0.3514 0.3514
0.3494 0.3494 0.3453 0.0475
free energy = -0.210098489077E+03 energy without entropy= -0.209940949110E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 16) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.5130959E-03 (-0.7688274E-03)
number of electron 102.0000049 magnetization
augmentation part 10.5277203 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7291
2.3080 1.7081 0.6199 0.6199 1.0472 0.6885 0.6885 0.7333 0.7333 0.3512
0.3512 0.3489 0.3489 0.3419 0.0475
free energy = -0.210097975981E+03 energy without entropy= -0.209955956832E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 17) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1064535E-02 (-0.2831779E-03)
number of electron 102.0000049 magnetization
augmentation part 10.4861369 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7579
2.5421 1.9261 0.6199 0.6199 1.1575 0.6837 0.6837 0.7691 0.7691 0.3512
0.3512 0.5625 0.3405 0.3405 0.3617 0.0475
free energy = -0.210099040516E+03 energy without entropy= -0.209950094813E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 18) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1109829E-02 (-0.3971399E-04)
number of electron 102.0000049 magnetization
augmentation part 10.4962505 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7711
2.7091 2.1395 1.1438 0.6200 0.6200 0.8795 0.8795 0.6699 0.6699 0.6076
0.3512 0.3512 0.3911 0.3450 0.3450 0.3387 0.0475
free energy = -0.210097930687E+03 energy without entropy= -0.209948858563E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 19) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.2006956E-03 (-0.2713422E-04)
number of electron 102.0000049 magnetization
augmentation part 10.5065122 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8072
2.6956 2.2965 1.2300 1.2300 0.6200 0.6200 1.0166 0.6746 0.6746 0.6567
0.6567 0.3512 0.3512 0.3447 0.3447 0.3658 0.3539 0.0475
free energy = -0.210097729991E+03 energy without entropy= -0.209951415963E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 20) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.2912574E-03 (-0.1259890E-04)
number of electron 102.0000049 magnetization
augmentation part 10.5084965 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8858
3.6332 2.4035 1.3702 1.3702 0.6200 0.6200 1.1445 0.6748 0.6748 0.7917
0.6850 0.6850 0.3512 0.3512 0.0475 0.3441 0.3441 0.3765 0.3436
free energy = -0.210098021249E+03 energy without entropy= -0.209953189020E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 21) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.2161405E-03 (-0.1841049E-04)
number of electron 102.0000049 magnetization
augmentation part 10.5132351 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9710
4.4992 2.4993 1.7597 1.3272 1.3272 0.6200 0.6200 0.9426 0.9426 0.6759
0.6759 0.6863 0.6863 0.3512 0.3512 0.0475 0.3441 0.3441 0.3773 0.3432
free energy = -0.210098237389E+03 energy without entropy= -0.209955519652E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 22) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.2052299E-03 (-0.7329794E-05)
number of electron 102.0000049 magnetization
augmentation part 10.5180140 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0212
5.2221 2.2537 1.9125 1.9125 0.6200 0.6200 1.2682 1.0124 1.0124 0.6763
0.6763 0.7011 0.7011 0.6985 0.3512 0.3512 0.0475 0.3441 0.3441 0.3771
0.3433
free energy = -0.210098442619E+03 energy without entropy= -0.209957364299E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 23) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) : 0.3395537E-04 (-0.1265913E-05)
number of electron 102.0000049 magnetization
augmentation part 10.5157857 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0847
5.8505 2.4221 2.4221 1.6436 1.6436 0.6200 0.6200 0.9662 0.9662 0.6763
0.6763 0.9034 0.9034 0.6962 0.6962 0.3512 0.3512 0.0475 0.3441 0.3441
0.3770 0.3433
free energy = -0.210098408664E+03 energy without entropy= -0.209956875048E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 24) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.3279809E-04 (-0.5496830E-06)
number of electron 102.0000049 magnetization
augmentation part 10.5156432 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1471
6.6334 3.1280 2.3490 1.6839 1.6839 0.6200 0.6200 1.0673 1.0673 0.6762
0.6762 0.9627 0.8362 0.8362 0.6925 0.6925 0.3512 0.3512 0.0475 0.3441
0.3441 0.3770 0.3433
free energy = -0.210098441462E+03 energy without entropy= -0.209957063777E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 25) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.1651441E-04 (-0.1014312E-05)
number of electron 102.0000049 magnetization
augmentation part 10.5131796 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1544
6.5615 3.1841 2.2385 1.9195 1.9195 0.6200 0.6200 1.1329 1.1329 1.0211
0.6762 0.6762 0.8663 0.8663 0.7354 0.6888 0.6888 0.3512 0.3512 0.0475
0.3441 0.3441 0.3770 0.3433
free energy = -0.210098457976E+03 energy without entropy= -0.209956585760E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 26) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.1641134E-04 (-0.1326505E-06)
number of electron 102.0000049 magnetization
augmentation part 10.5134440 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2081
6.9632 3.5296 2.5029 2.0493 2.0493 0.6200 0.6200 1.3889 1.0820 1.0820
0.6762 0.6762 1.0114 0.3512 0.3512 0.8375 0.8375 0.6910 0.6910 0.7373
0.0475 0.3441 0.3441 0.3770 0.3433
free energy = -0.210098474388E+03 energy without entropy= -0.209956670866E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 27) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.5541518E-05 (-0.1122511E-06)
number of electron 102.0000049 magnetization
augmentation part 10.5134440 magnetization
free energy = -0.210098479929E+03 energy without entropy= -0.209956522164E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.6991 0.5201 0.7215 0.7089
(the norm of the test charge is 1.0000)
1-111.7414 2 -59.7199 3 -58.6859 4 -58.3803 5 -58.4788
6 -58.8577 7 -58.8168 8 -59.3983 9 -59.4758 10 -59.1802
11 -59.2397 12 -41.8027 13 -41.7255 14 -41.4452 15 -41.4951
16 -41.5784 17 -41.5941 18 -42.1255 19 -41.9198 20 -42.0138
21 -41.9740 22 -42.1652 23 -44.0893 24 -38.7819 25 -44.3596
26 -42.1954 27 -42.0324 28 -42.1443 29 -42.1303 30 -42.4088
31 -42.0650 32 -42.3284 33 -42.0688 34 -41.9791 35 -41.5057
36 -42.0797 37 -42.0528 38 -80.1823 39 -77.5585 40 -73.7339
41 -74.7503
E-fermi : -3.8654 XC(G=0): -1.4246 alpha+bet : -0.7126
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.5131 2.00000
2 -26.2816 2.00000
3 -26.1809 2.00000
4 -26.1478 2.00000
5 -26.0755 2.00000
6 -23.5825 2.00000
7 -23.3157 2.00000
8 -22.5288 2.00000
9 -21.2028 2.00000
10 -18.7450 2.00000
11 -18.6224 2.00000
12 -17.8409 2.00000
13 -17.7462 2.00000
14 -17.6093 2.00000
15 -16.4002 2.00000
16 -16.1406 2.00000
17 -15.3788 2.00000
18 -14.0158 2.00000
19 -13.7473 2.00000
20 -12.8353 2.00000
21 -12.6503 2.00000
22 -11.9928 2.00000
23 -11.6730 2.00000
24 -11.5495 2.00000
25 -11.4526 2.00000
26 -11.2864 2.00000
27 -11.2737 2.00000
28 -11.1041 2.00000
29 -10.6060 2.00000
30 -10.4628 2.00000
31 -10.0543 2.00000
32 -9.7857 2.00000
33 -9.5917 2.00000
34 -9.5286 2.00000
35 -9.4236 2.00000
36 -9.2763 2.00000
37 -9.1989 2.00000
38 -9.1001 2.00000
39 -8.5616 2.00000
40 -8.4443 2.00000
41 -8.2412 2.00000
42 -8.0612 2.00000
43 -7.9207 2.00000
44 -7.5351 2.00000
45 -7.4359 2.00000
46 -7.0345 2.00000
47 -6.6684 2.00000
48 -5.6216 2.00000
49 -3.9559 1.68629
50 -3.9345 1.54798
51 -3.9316 1.52795
52 -3.8963 1.25839
53 -3.6866 -0.02061
54 -1.2583 -0.00000
55 -0.7658 -0.00000
56 -0.6639 -0.00000
57 -0.3888 -0.00000
58 -0.0562 -0.00000
59 0.0516 -0.00000
60 0.1929 -0.00000
61 0.2135 -0.00000
62 0.3952 -0.00000
63 0.4816 -0.00000
64 0.6255 -0.00000
65 0.6681 -0.00000
66 0.7538 -0.00000
67 0.8044 -0.00000
68 0.9151 -0.00000
69 1.0082 -0.00000
70 1.0907 -0.00000
71 1.1790 -0.00000
72 1.2141 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-25.705 -0.024 0.026 -0.038 -0.003 7.927 0.011 -0.013
-0.024 -25.659 -0.030 -0.016 0.039 0.011 7.906 0.014
0.026 -0.030 -25.616 -0.004 -0.023 -0.013 0.014 7.885
-0.038 -0.016 -0.004 -25.619 -0.018 0.018 0.008 0.002
-0.003 0.039 -0.023 -0.018 -25.704 0.001 -0.018 0.011
7.927 0.011 -0.013 0.018 0.001 2.256 -0.005 0.003
0.011 7.906 0.014 0.008 -0.018 -0.005 2.265 -0.005
-0.013 0.014 7.885 0.002 0.011 0.003 -0.005 2.274
0.018 0.008 0.002 7.887 0.008 -0.009 -0.003 -0.002
0.001 -0.018 0.011 0.008 7.927 -0.000 0.009 -0.005
-0.000 -0.004 0.003 -0.001 0.001 0.007 0.003 -0.004
0.002 0.010 -0.009 0.004 -0.004 -0.010 -0.007 0.009
-0.004 0.001 0.003 -0.000 0.006 0.001 0.005 -0.003
-0.000 -0.005 0.002 -0.003 0.000 0.001 0.005 0.003
-0.005 -0.000 0.002 0.001 -0.004 0.003 0.001 -0.002
-0.006 0.001 0.005 -0.001 0.009 0.001 0.008 -0.004
-0.001 -0.008 0.003 -0.004 0.000 0.002 0.007 0.005
-0.007 -0.001 0.005 0.002 -0.006 0.004 0.002 -0.004
total augmentation occupancy for first ion, spin component: 1
2.002 -0.000 -0.000 -0.000 -0.000 0.011 -0.003 0.003 -0.001 -0.004 0.001 -0.004 0.017 -0.052 0.113 -0.009
-0.000 2.002 -0.000 0.000 0.001 -0.003 0.009 -0.003 0.001 0.002 -0.006 -0.006 -0.055 0.030 -0.050 0.033
-0.000 -0.000 2.003 0.001 -0.001 0.003 -0.003 0.016 0.006 -0.002 0.006 0.007 -0.038 0.048 0.075 0.023
-0.000 0.000 0.001 2.003 -0.000 -0.001 0.001 0.006 0.013 0.000 -0.003 -0.002 -0.051 0.133 0.001 0.030
-0.000 0.001 -0.001 -0.000 2.001 -0.004 0.002 -0.002 0.000 0.006 0.003 0.005 0.016 0.028 -0.015 -0.011
0.011 -0.003 0.003 -0.001 -0.004 0.065 -0.019 0.028 -0.002 -0.016 -0.000 -0.011 -0.088 -0.161 0.342 0.035
-0.003 0.009 -0.003 0.001 0.002 -0.019 0.047 -0.022 -0.000 0.003 -0.063 0.001 -0.010 0.085 -0.133 0.007
0.003 -0.003 0.016 0.006 -0.002 0.028 -0.022 0.079 0.036 -0.010 0.047 0.002 -0.122 0.273 0.314 0.040
-0.001 0.001 0.006 0.013 0.000 -0.002 -0.000 0.036 0.073 0.008 -0.022 0.006 -0.128 0.292 0.132 0.038
-0.004 0.002 -0.002 0.000 0.006 -0.016 0.003 -0.010 0.008 0.046 0.020 0.007 0.071 0.089 -0.167 -0.019
0.001 -0.006 0.006 -0.003 0.003 -0.000 -0.063 0.047 -0.022 0.020 1.804 0.053 0.210 0.076 0.089 -0.126
-0.004 -0.006 0.007 -0.002 0.005 -0.011 0.001 0.002 0.006 0.007 0.053 0.011 0.057 0.071 -0.031 -0.019
0.017 -0.055 -0.038 -0.051 0.016 -0.088 -0.010 -0.122 -0.128 0.071 0.210 0.057 2.154 -0.527 -0.520 -0.596
-0.052 0.030 0.048 0.133 0.028 -0.161 0.085 0.273 0.292 0.089 0.076 0.071 -0.527 3.581 -0.027 0.162
0.113 -0.050 0.075 0.001 -0.015 0.342 -0.133 0.314 0.132 -0.167 0.089 -0.031 -0.520 -0.027 3.144 0.237
-0.009 0.033 0.023 0.030 -0.011 0.035 0.007 0.040 0.038 -0.019 -0.126 -0.019 -0.596 0.162 0.237 0.189
0.030 -0.019 -0.028 -0.080 -0.017 0.041 -0.024 -0.083 -0.087 -0.027 -0.087 -0.022 0.161 -1.062 -0.033 -0.053
-0.071 0.029 -0.047 -0.000 0.010 -0.107 0.039 -0.099 -0.042 0.049 -0.006 0.011 0.238 -0.034 -0.972 -0.098
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 13.24078 13.24078 13.24078
Ewald 1003.54929 3984.25032 2005.55747 85.34772 -59.17032 -340.57566
Hartree 2452.27577 5427.63414 3371.87953 151.12957 -20.26164 -272.83150
E(xc) -401.28353 -401.65261 -401.31556 -0.43582 -0.22915 -0.32271
Local -4570.62323-10542.05602 -6495.73637 -243.01202 65.00409 598.53151
n-local -114.58268 -120.19829 -113.41480 -3.73309 -2.79769 -2.08744
augment 194.60286 195.63882 193.90477 -0.06104 1.25319 1.26924
Kinetic 1416.53963 1435.39990 1421.82020 10.44937 16.33016 17.24612
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.2811101 -7.7429514 -4.0639817 -0.3153181 0.1286483 1.2295488
in kB -2.9817636 -3.6757277 -1.9292502 -0.1496876 0.0610718 0.5836904
external PRESSURE = -2.8622472 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
-----------------------------------------------------------------------------------------------
0.221E+03 0.161E+03 0.541E+02 -.218E+03 -.160E+03 -.578E+02 -.329E+01 -.316E+00 0.373E+01 0.378E-04 -.283E-01 -.136E-01
0.291E+01 -.572E+02 0.136E+03 -.222E+01 0.583E+02 -.136E+03 -.710E+00 -.107E+01 0.571E+00 -.320E-02 -.688E-02 0.563E-02
0.538E+02 -.254E+03 0.429E+02 -.542E+02 0.255E+03 -.418E+02 0.306E+00 -.116E+01 -.999E+00 -.398E-03 -.935E-02 -.120E-02
-.109E+03 -.215E+03 -.113E+03 0.109E+03 0.215E+03 0.114E+03 -.478E+00 -.572E+00 -.538E+00 -.407E-02 -.510E-02 -.196E-02
-.260E+03 -.477E+02 -.449E+02 0.260E+03 0.482E+02 0.453E+02 -.653E+00 -.706E+00 -.382E+00 -.703E-02 -.332E-02 -.945E-03
-.210E+03 0.346E+02 0.157E+03 0.211E+03 -.346E+02 -.156E+03 -.857E+00 0.872E-01 -.488E+00 -.961E-02 -.178E-02 0.225E-02
0.916E+02 -.396E+02 0.258E+03 -.921E+02 0.401E+02 -.258E+03 0.558E+00 -.422E+00 0.545E+00 0.336E-02 -.357E-02 0.878E-02
0.103E+03 -.382E+02 -.268E+03 -.105E+03 0.390E+02 0.271E+03 0.216E+01 -.750E+00 -.309E+01 0.339E-02 -.242E-02 -.745E-02
-.167E+03 0.162E+03 -.160E+03 0.169E+03 -.165E+03 0.161E+03 -.209E+01 0.284E+01 -.110E+01 -.608E-02 0.435E-02 -.479E-02
-.143E+03 0.961E+02 0.131E+03 0.147E+03 -.982E+02 -.133E+03 -.388E+01 0.358E+01 0.358E+01 -.556E-02 0.567E-02 0.419E-02
0.120E+03 0.192E+03 -.626E+02 -.121E+03 -.197E+03 0.637E+02 0.989E+00 0.527E+01 -.863E+00 0.239E-02 0.858E-02 -.130E-02
-.766E+01 -.814E+02 0.621E+02 0.860E+01 0.846E+02 -.663E+02 -.972E+00 -.323E+01 0.416E+01 -.125E-03 -.164E-02 0.516E-03
0.633E+02 -.723E+02 -.166E+02 -.682E+02 0.741E+02 0.187E+02 0.489E+01 -.186E+01 -.206E+01 0.996E-03 -.189E-02 -.216E-03
-.456E+02 -.870E+02 -.132E+02 0.480E+02 0.919E+02 0.132E+02 -.246E+01 -.499E+01 0.516E-01 -.765E-03 -.787E-03 -.184E-03
-.327E+01 -.378E+02 -.827E+02 0.149E+01 0.370E+02 0.880E+02 0.176E+01 0.725E+00 -.523E+01 -.656E-03 -.120E-02 -.568E-03
-.965E+02 -.303E+02 0.104E+02 0.102E+03 0.323E+02 -.116E+02 -.516E+01 -.188E+01 0.122E+01 -.147E-02 -.640E-03 -.362E-04
-.632E+02 0.268E+02 -.562E+02 0.639E+02 -.303E+02 0.602E+02 -.682E+00 0.349E+01 -.415E+01 -.166E-02 -.628E-03 -.294E-03
-.598E+02 0.611E+02 0.340E+02 0.611E+02 -.665E+02 -.345E+02 -.123E+01 0.537E+01 0.453E+00 -.195E-02 0.918E-04 0.648E-03
-.591E+02 -.267E+02 0.840E+02 0.610E+02 0.289E+02 -.885E+02 -.182E+01 -.224E+01 0.452E+01 -.152E-02 -.622E-03 0.834E-03
-.115E+02 -.443E+02 0.872E+02 0.136E+02 0.475E+02 -.909E+02 -.216E+01 -.319E+01 0.377E+01 0.215E-03 -.849E-03 0.138E-02
0.806E+02 -.300E+02 0.438E+02 -.859E+02 0.316E+02 -.433E+02 0.533E+01 -.157E+01 -.493E+00 0.159E-02 -.126E-02 0.127E-02
0.123E+02 0.475E+02 0.752E+02 -.122E+02 -.526E+02 -.773E+02 -.140E+00 0.507E+01 0.202E+01 0.288E-03 -.214E-03 0.194E-02
0.106E+03 0.118E+02 -.745E+02 -.109E+03 -.136E+02 0.788E+02 0.438E+01 0.224E+01 -.535E+01 0.283E-02 -.121E-02 -.966E-03
0.101E+02 -.902E+01 0.186E+01 -.101E+02 0.901E+01 -.185E+01 -.639E-02 -.120E-01 0.485E-02 0.278E-03 -.233E-03 0.804E-04
0.799E+02 0.290E+01 0.759E+02 -.846E+02 -.122E+01 -.808E+02 0.504E+01 -.170E+01 0.471E+01 0.170E-02 0.130E-02 0.224E-02
0.531E+02 -.602E+02 -.456E+02 -.562E+02 0.647E+02 0.447E+02 0.321E+01 -.451E+01 0.900E+00 0.965E-03 -.109E-02 -.113E-02
0.562E+02 0.472E+02 -.614E+02 -.594E+02 -.513E+02 0.628E+02 0.316E+01 0.412E+01 -.144E+01 0.876E-03 0.145E-03 -.135E-02
-.241E+02 -.212E+02 -.903E+02 0.273E+02 0.224E+02 0.948E+02 -.311E+01 -.120E+01 -.436E+01 0.235E-04 -.470E-03 -.130E-02
-.651E+02 0.936E+01 -.751E+02 0.685E+02 -.832E+01 0.793E+02 -.334E+01 -.107E+01 -.422E+01 -.112E-02 0.330E-03 -.953E-03
-.746E+02 0.393E+02 0.122E+02 0.779E+02 -.403E+02 -.166E+02 -.328E+01 0.963E+00 0.438E+01 -.178E-02 0.765E-03 -.586E-03
0.748E+01 0.803E+02 -.477E+02 -.100E+02 -.849E+02 0.488E+02 0.261E+01 0.461E+01 -.114E+01 -.551E-03 0.123E-02 -.110E-02
-.474E+02 -.131E+02 0.625E+02 0.495E+02 0.176E+02 -.655E+02 -.232E+01 -.421E+01 0.295E+01 -.124E-02 0.694E-03 0.121E-02
-.721E+02 0.396E+02 -.272E+02 0.759E+02 -.411E+02 0.313E+02 -.373E+01 0.147E+01 -.404E+01 -.136E-02 0.128E-02 0.163E-03
-.134E+02 0.550E+02 0.640E+02 0.127E+02 -.622E+02 -.690E+02 0.618E+00 0.538E+01 0.385E+01 -.547E-03 0.144E-02 0.857E-03
0.262E+02 0.706E+02 0.281E+02 -.258E+02 -.748E+02 -.316E+02 -.210E+00 0.440E+01 0.339E+01 0.242E-03 0.164E-02 0.378E-03
0.804E+02 0.266E+02 -.279E+02 -.851E+02 -.261E+02 0.297E+02 0.508E+01 -.563E+00 -.193E+01 0.123E-02 0.143E-02 -.347E-03
-.207E+02 0.538E+02 -.612E+02 0.242E+02 -.554E+02 0.657E+02 -.344E+01 0.163E+01 -.431E+01 -.103E-03 0.165E-02 -.594E-03
0.431E+03 -.206E+03 -.278E+02 -.430E+03 0.231E+03 0.252E+01 -.201E+01 -.260E+02 0.262E+02 0.164E-01 -.145E-01 -.187E-02
-.437E+02 0.140E+03 0.847E+02 0.445E+02 -.142E+03 -.852E+02 -.102E+01 0.226E+01 0.598E+00 -.549E-03 0.356E-02 0.834E-03
-.801E+02 -.256E+02 -.227E+03 0.873E+02 0.408E+02 0.218E+03 -.717E+01 -.152E+02 0.852E+01 -.455E-02 -.324E-02 -.939E-02
0.979E+02 0.766E+02 0.581E+02 -.940E+02 -.642E+02 -.450E+02 -.391E+01 -.124E+02 -.134E+02 0.144E-03 0.137E-01 0.672E-02
-----------------------------------------------------------------------------------------------
0.200E+02 0.373E+02 -.205E+02 0.568E-13 -.384E-12 -.114E-12 -.200E+02 -.372E+02 0.205E+02 -.190E-01 -.433E-01 -.122E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73856 7.72623 8.24061 -0.070471 0.047701 -0.020120
8.75191 9.07920 6.74061 -0.018608 -0.012565 -0.031317
8.75595 10.50574 7.31220 -0.002590 -0.003022 0.028352
9.93022 10.57209 8.30622 0.023950 0.024519 -0.108771
10.89939 9.43091 7.88561 -0.105716 -0.121078 0.071001
10.24277 8.74768 6.66677 0.098820 0.109058 -0.072332
7.96444 8.91840 5.44926 0.032055 0.019376 -0.068578
7.64251 7.82994 11.27845 -0.059840 -0.030697 0.026179
9.39820 6.42603 10.36092 0.017214 -0.058634 0.141524
9.03669 4.84633 6.54470 -0.190822 1.525798 1.424284
7.24592 3.89277 7.85570 -0.427079 0.199542 0.245797
8.96774 11.15528 6.43783 -0.030371 -0.005691 0.031669
7.79648 10.85405 7.72104 -0.014529 -0.074689 -0.000637
10.41711 11.55830 8.28644 -0.050409 -0.042554 -0.015395
9.57529 10.41669 9.33331 -0.016650 -0.025785 0.077051
11.90135 9.79914 7.63900 0.071129 0.031091 -0.012299
11.02261 8.71579 8.71565 0.007925 0.015043 -0.051427
10.46942 7.67688 6.58546 0.054424 -0.039863 -0.031172
10.60692 9.21869 5.73093 0.031296 -0.047342 0.038053
8.41928 9.57443 4.68258 -0.044405 -0.042638 0.012642
6.91219 9.22140 5.56080 0.027591 -0.024398 0.008108
7.99658 7.88815 5.06305 -0.003524 0.014420 -0.043309
5.45450 8.41951 9.26253 0.716113 0.439105 -1.007525
2.31967 11.22604 7.52408 -0.000711 -0.020952 0.008620
7.00967 5.38196 6.51302 0.364673 -0.011989 -0.093175
7.00918 8.70924 11.08386 0.035231 -0.048577 -0.013557
6.99415 6.97728 11.56410 -0.001363 0.011319 0.040282
8.27775 8.06275 12.15074 0.020965 0.010938 0.042612
10.06400 6.64727 11.21493 0.011771 -0.027981 -0.006580
10.02763 6.25095 9.47593 0.046654 -0.015910 0.001526
8.85668 5.48746 10.59031 0.085015 -0.049469 0.040547
9.45599 5.68949 5.98740 -0.230930 0.245818 -0.043141
9.74163 4.58485 7.34115 0.122584 -0.092040 0.007542
8.91846 4.00917 5.92265 -0.083938 -1.785814 -1.172800
7.27119 3.03130 7.14984 0.132261 0.203070 -0.127009
6.21586 4.03596 8.24166 0.325239 -0.007987 -0.104961
7.90611 3.61609 8.68053 0.117877 0.078422 0.192543
6.03610 8.75471 8.51519 -0.770716 -0.602028 0.888429
8.97322 1.72562 5.98768 -0.148029 0.237973 0.057399
8.49872 7.54563 10.13805 0.009778 -0.034640 -0.033982
7.73016 5.14445 7.21118 -0.081866 0.013150 -0.326070
-----------------------------------------------------------------------------------
total drift: 0.010523 0.020137 -0.004432
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -210.0984799291 eV
energy without entropy= -209.9565221639 energy(sigma->0) = -210.05116067
d Force =-0.6310530E-01[-0.804E-01,-0.458E-01] d Energy =-0.6256066E-01-0.545E-03
d Force = 0.2064260E+01[ 0.594E+00, 0.353E+01] d Ewald = 0.2034407E+01 0.299E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.657E+00 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 34.6645
eigenvalue spectrum of G is394.1661 79.5631 28.7148 4.8465 3.0123 3.0123 2.4028 0.8945 0.8945 0.4991
0.4991 0.5475 0.4166 0.4166 0.0822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 1) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1033824E-01 (-0.1434929E+01)
number of electron 102.0000025 magnetization
augmentation part 10.5292480 magnetization
free energy = -0.210108812625E+03 energy without entropy= -0.209975081738E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 2) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.5977442E+00 (-0.4454689E+00)
number of electron 102.0000042 magnetization
augmentation part 10.0974329 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0417
0.0417
free energy = -0.210706556788E+03 energy without entropy= -0.210547844728E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 3) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.5535845E+00 (-0.2253610E+00)
number of electron 102.0000028 magnetization
augmentation part 10.4209251 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0929
0.0929 0.0929
free energy = -0.210152972315E+03 energy without entropy= -0.210034815643E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 4) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.3854579E-01 (-0.4615350E-01)
number of electron 102.0000024 magnetization
augmentation part 10.5244082 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2378
0.5473 0.0830 0.0830
free energy = -0.210114426525E+03 energy without entropy= -0.209977641306E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 5) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1296698E-01 (-0.3773019E-03)
number of electron 102.0000025 magnetization
augmentation part 10.5086579 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3523
0.8172 0.0821 0.0821 0.4279
free energy = -0.210127393504E+03 energy without entropy= -0.209989148854E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 6) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1782061E-02 (-0.1061692E-03)
number of electron 102.0000025 magnetization
augmentation part 10.5196791 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6932
1.9473 0.9655 0.3892 0.0820 0.0820
free energy = -0.210129175566E+03 energy without entropy= -0.209993263248E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 7) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.4670412E-04 (-0.1054408E-03)
number of electron 102.0000025 magnetization
augmentation part 10.5082556 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7045
2.1982 0.9431 0.0820 0.0820 0.5522 0.3694
free energy = -0.210129128861E+03 energy without entropy= -0.209991386807E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 8) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2266827E-03 (-0.3544589E-04)
number of electron 102.0000025 magnetization
augmentation part 10.5088056 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6829
2.2546 0.8095 0.8095 0.0820 0.0820 0.3713 0.3713
free energy = -0.210128902179E+03 energy without entropy= -0.209990244663E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 9) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.4729849E-04 (-0.7688449E-05)
number of electron 102.0000025 magnetization
augmentation part 10.5109361 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8099
2.3756 1.2546 1.2546 0.6861 0.0820 0.0820 0.3721 0.3721
free energy = -0.210128854880E+03 energy without entropy= -0.209990007191E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 10) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.6231558E-04 (-0.7796243E-05)
number of electron 102.0000025 magnetization
augmentation part 10.5144928 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8132
2.4310 1.6242 1.1446 0.0820 0.0820 0.6003 0.6003 0.3573 0.3968
free energy = -0.210128917196E+03 energy without entropy= -0.209990194403E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 11) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) : 0.7417724E-05 (-0.1666511E-05)
number of electron 102.0000025 magnetization
augmentation part 10.5144928 magnetization
free energy = -0.210128909778E+03 energy without entropy= -0.209990351399E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.6991 0.5201 0.7215 0.7089
(the norm of the test charge is 1.0000)
1-111.7349 2 -59.7190 3 -58.6852 4 -58.3785 5 -58.4752
6 -58.8542 7 -58.8143 8 -59.3948 9 -59.4702 10 -59.1496
11 -59.2325 12 -41.8047 13 -41.7290 14 -41.4365 15 -41.5100
16 -41.5999 17 -41.5743 18 -42.1347 19 -41.9026 20 -42.0080
21 -41.9759 22 -42.1631 23 -44.1139 24 -38.7980 25 -44.3431
26 -42.1909 27 -42.0197 28 -42.1438 29 -42.1164 30 -42.4111
31 -42.0523 32 -42.2800 33 -42.0248 34 -41.8337 35 -41.4920
36 -42.0598 37 -42.0530 38 -80.1800 39 -77.5696 40 -73.7316
41 -74.7474
E-fermi : -3.8793 XC(G=0): -1.4282 alpha+bet : -0.7126
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.5074 2.00000
2 -26.2738 2.00000
3 -26.1737 2.00000
4 -26.1410 2.00000
5 -26.0690 2.00000
6 -23.5930 2.00000
7 -23.3047 2.00000
8 -22.5298 2.00000
9 -21.1974 2.00000
10 -18.7421 2.00000
11 -18.6465 2.00000
12 -17.8370 2.00000
13 -17.7429 2.00000
14 -17.5736 2.00000
15 -16.3983 2.00000
16 -16.1157 2.00000
17 -15.3700 2.00000
18 -14.0161 2.00000
19 -13.7433 2.00000
20 -12.8336 2.00000
21 -12.6290 2.00000
22 -11.9901 2.00000
23 -11.6718 2.00000
24 -11.5445 2.00000
25 -11.4280 2.00000
26 -11.2831 2.00000
27 -11.2594 2.00000
28 -11.0920 2.00000
29 -10.6051 2.00000
30 -10.4599 2.00000
31 -10.0536 2.00000
32 -9.7749 2.00000
33 -9.5792 2.00000
34 -9.4911 2.00000
35 -9.4230 2.00000
36 -9.2681 2.00000
37 -9.1703 2.00000
38 -9.0899 2.00000
39 -8.5577 2.00000
40 -8.4456 2.00000
41 -8.2386 2.00000
42 -8.0584 2.00000
43 -7.9163 2.00000
44 -7.5337 2.00000
45 -7.4256 2.00000
46 -7.0295 2.00000
47 -6.6576 2.00000
48 -5.6176 2.00000
49 -3.9715 1.69602
50 -3.9497 1.55728
51 -3.9466 1.53586
52 -3.9081 1.24155
53 -3.6945 -0.03071
54 -1.2517 -0.00000
55 -0.7625 -0.00000
56 -0.6527 -0.00000
57 -0.3859 -0.00000
58 -0.0474 -0.00000
59 0.0502 -0.00000
60 0.2044 -0.00000
61 0.2202 -0.00000
62 0.3846 -0.00000
63 0.4860 -0.00000
64 0.6408 -0.00000
65 0.6591 -0.00000
66 0.7520 -0.00000
67 0.8077 -0.00000
68 0.9142 -0.00000
69 1.0118 -0.00000
70 1.0836 -0.00000
71 1.1789 -0.00000
72 1.2169 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-25.699 -0.024 0.026 -0.038 -0.003 7.924 0.011 -0.013
-0.024 -25.654 -0.029 -0.016 0.039 0.011 7.903 0.014
0.026 -0.029 -25.611 -0.004 -0.023 -0.013 0.014 7.883
-0.038 -0.016 -0.004 -25.614 -0.018 0.018 0.008 0.002
-0.003 0.039 -0.023 -0.018 -25.698 0.001 -0.018 0.011
7.924 0.011 -0.013 0.018 0.001 2.257 -0.005 0.003
0.011 7.903 0.014 0.008 -0.018 -0.005 2.266 -0.005
-0.013 0.014 7.883 0.002 0.011 0.003 -0.005 2.275
0.018 0.008 0.002 7.884 0.008 -0.009 -0.003 -0.002
0.001 -0.018 0.011 0.008 7.924 -0.000 0.009 -0.005
-0.000 -0.004 0.003 -0.001 0.001 0.007 0.003 -0.004
0.002 0.010 -0.009 0.004 -0.004 -0.010 -0.007 0.009
-0.004 0.001 0.003 -0.000 0.005 0.001 0.005 -0.003
-0.000 -0.005 0.002 -0.003 0.000 0.001 0.005 0.003
-0.005 -0.000 0.002 0.001 -0.004 0.003 0.001 -0.002
-0.006 0.001 0.004 -0.001 0.009 0.001 0.008 -0.004
-0.001 -0.008 0.003 -0.004 0.000 0.002 0.007 0.005
-0.007 -0.001 0.005 0.002 -0.006 0.004 0.002 -0.004
total augmentation occupancy for first ion, spin component: 1
2.002 -0.000 -0.000 -0.000 -0.000 0.011 -0.003 0.003 -0.001 -0.004 0.001 -0.004 0.017 -0.052 0.111 -0.009
-0.000 2.002 -0.000 0.000 0.001 -0.003 0.009 -0.003 0.001 0.002 -0.006 -0.006 -0.055 0.029 -0.050 0.033
-0.000 -0.000 2.003 0.001 -0.000 0.003 -0.003 0.016 0.006 -0.002 0.006 0.007 -0.037 0.046 0.075 0.023
-0.000 0.000 0.001 2.002 -0.000 -0.001 0.001 0.006 0.013 0.000 -0.003 -0.002 -0.051 0.133 0.001 0.030
-0.000 0.001 -0.000 -0.000 2.001 -0.004 0.002 -0.002 0.000 0.006 0.003 0.005 0.018 0.028 -0.015 -0.012
0.011 -0.003 0.003 -0.001 -0.004 0.065 -0.019 0.028 -0.001 -0.016 -0.000 -0.011 -0.089 -0.161 0.342 0.035
-0.003 0.009 -0.003 0.001 0.002 -0.019 0.046 -0.022 -0.000 0.003 -0.062 0.000 -0.009 0.086 -0.133 0.006
0.003 -0.003 0.016 0.006 -0.002 0.028 -0.022 0.078 0.036 -0.010 0.047 0.002 -0.122 0.271 0.314 0.040
-0.001 0.001 0.006 0.013 0.000 -0.001 -0.000 0.036 0.073 0.007 -0.022 0.006 -0.129 0.291 0.132 0.038
-0.004 0.002 -0.002 0.000 0.006 -0.016 0.003 -0.010 0.007 0.046 0.020 0.007 0.070 0.089 -0.166 -0.018
0.001 -0.006 0.006 -0.003 0.003 -0.000 -0.062 0.047 -0.022 0.020 1.806 0.053 0.207 0.074 0.087 -0.126
-0.004 -0.006 0.007 -0.002 0.005 -0.011 0.000 0.002 0.006 0.007 0.053 0.011 0.058 0.071 -0.031 -0.019
0.017 -0.055 -0.037 -0.051 0.018 -0.089 -0.009 -0.122 -0.129 0.070 0.207 0.058 2.154 -0.522 -0.521 -0.595
-0.052 0.029 0.046 0.133 0.028 -0.161 0.086 0.271 0.291 0.089 0.074 0.071 -0.522 3.569 -0.030 0.160
0.111 -0.050 0.075 0.001 -0.015 0.342 -0.133 0.314 0.132 -0.166 0.087 -0.031 -0.521 -0.030 3.141 0.238
-0.009 0.033 0.023 0.030 -0.012 0.035 0.006 0.040 0.038 -0.018 -0.126 -0.019 -0.595 0.160 0.238 0.188
0.030 -0.018 -0.027 -0.080 -0.017 0.042 -0.024 -0.082 -0.086 -0.027 -0.086 -0.022 0.160 -1.057 -0.032 -0.053
-0.070 0.030 -0.047 -0.000 0.010 -0.107 0.039 -0.099 -0.043 0.049 -0.006 0.011 0.239 -0.032 -0.971 -0.098
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 13.24078 13.24078 13.24078
Ewald 1005.75739 3982.86094 2005.20697 80.16918 -53.12231 -344.95857
Hartree 2452.58777 5428.20551 3374.98806 147.74528 -14.23787 -275.88181
E(xc) -401.26261 -401.62013 -401.30232 -0.44308 -0.22741 -0.32905
Local -4572.87731-10541.20829 -6498.74684 -234.74285 52.85055 605.67647
n-local -114.49656 -119.98343 -113.37063 -3.72669 -2.73456 -2.07581
augment 194.61736 195.60654 193.94018 -0.05950 1.23464 1.27379
Kinetic 1416.58425 1435.14434 1422.17516 10.69549 16.32196 17.38622
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.8489206 -7.7537333 -3.8686491 -0.3621571 0.0850040 1.0912400
in kB -2.7765950 -3.6808461 -1.8365220 -0.1719229 0.0403530 0.5180326
external PRESSURE = -2.7646544 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
-----------------------------------------------------------------------------------------------
0.222E+03 0.161E+03 0.546E+02 -.219E+03 -.161E+03 -.585E+02 -.324E+01 -.149E+00 0.378E+01 -.348E-01 0.120E+00 0.455E-01
0.281E+01 -.572E+02 0.136E+03 -.213E+01 0.583E+02 -.136E+03 -.705E+00 -.106E+01 0.555E+00 0.215E-02 0.260E-01 -.106E-01
0.536E+02 -.254E+03 0.430E+02 -.539E+02 0.255E+03 -.420E+02 0.312E+00 -.116E+01 -.988E+00 -.494E-02 0.256E-01 0.568E-02
-.109E+03 -.215E+03 -.113E+03 0.109E+03 0.215E+03 0.113E+03 -.450E+00 -.537E+00 -.587E+00 0.109E-01 0.131E-01 0.550E-02
-.260E+03 -.478E+02 -.447E+02 0.260E+03 0.483E+02 0.451E+02 -.709E+00 -.757E+00 -.332E+00 0.230E-01 0.151E-01 0.394E-02
-.210E+03 0.347E+02 0.157E+03 0.211E+03 -.347E+02 -.156E+03 -.843E+00 0.151E+00 -.519E+00 0.275E-01 0.149E-01 -.235E-02
0.915E+02 -.397E+02 0.257E+03 -.920E+02 0.401E+02 -.258E+03 0.561E+00 -.414E+00 0.537E+00 -.177E-01 0.189E-01 -.191E-01
0.103E+03 -.383E+02 -.268E+03 -.105E+03 0.390E+02 0.271E+03 0.214E+01 -.765E+00 -.308E+01 -.140E-01 0.127E-01 0.179E-01
-.167E+03 0.162E+03 -.159E+03 0.169E+03 -.164E+03 0.161E+03 -.210E+01 0.284E+01 -.105E+01 0.141E-01 -.701E-03 0.177E-01
-.143E+03 0.949E+02 0.131E+03 0.147E+03 -.972E+02 -.133E+03 -.382E+01 0.363E+01 0.358E+01 0.124E-01 0.363E-01 0.188E-02
0.121E+03 0.191E+03 -.634E+02 -.122E+03 -.196E+03 0.645E+02 0.961E+00 0.532E+01 -.873E+00 -.347E-01 0.227E-02 0.302E-01
-.770E+01 -.814E+02 0.621E+02 0.865E+01 0.846E+02 -.663E+02 -.975E+00 -.323E+01 0.416E+01 -.867E-03 0.322E-02 -.431E-03
0.633E+02 -.724E+02 -.166E+02 -.682E+02 0.741E+02 0.187E+02 0.490E+01 -.186E+01 -.206E+01 -.555E-02 0.451E-02 0.844E-03
-.456E+02 -.869E+02 -.132E+02 0.480E+02 0.918E+02 0.131E+02 -.246E+01 -.498E+01 0.565E-01 0.273E-02 0.562E-03 0.721E-03
-.324E+01 -.378E+02 -.827E+02 0.144E+01 0.370E+02 0.881E+02 0.177E+01 0.728E+00 -.525E+01 0.141E-02 0.325E-02 0.974E-03
-.966E+02 -.304E+02 0.104E+02 0.102E+03 0.323E+02 -.117E+02 -.520E+01 -.189E+01 0.123E+01 0.648E-02 0.294E-02 0.474E-03
-.631E+02 0.268E+02 -.561E+02 0.638E+02 -.302E+02 0.601E+02 -.668E+00 0.347E+01 -.413E+01 0.546E-02 0.385E-02 0.901E-03
-.598E+02 0.612E+02 0.340E+02 0.611E+02 -.667E+02 -.345E+02 -.124E+01 0.540E+01 0.459E+00 0.595E-02 0.395E-02 -.670E-03
-.591E+02 -.267E+02 0.839E+02 0.609E+02 0.288E+02 -.884E+02 -.181E+01 -.223E+01 0.450E+01 0.488E-02 0.352E-02 -.132E-02
-.115E+02 -.443E+02 0.872E+02 0.136E+02 0.475E+02 -.909E+02 -.215E+01 -.318E+01 0.377E+01 -.206E-02 0.356E-02 -.266E-02
0.806E+02 -.300E+02 0.438E+02 -.859E+02 0.316E+02 -.433E+02 0.533E+01 -.157E+01 -.491E+00 -.739E-02 0.545E-02 -.169E-02
0.123E+02 0.475E+02 0.752E+02 -.121E+02 -.526E+02 -.773E+02 -.142E+00 0.507E+01 0.202E+01 -.279E-02 0.448E-02 -.424E-02
0.106E+03 0.120E+02 -.746E+02 -.110E+03 -.139E+02 0.791E+02 0.443E+01 0.228E+01 -.539E+01 -.109E-01 0.684E-02 0.757E-03
0.101E+02 -.903E+01 0.186E+01 -.101E+02 0.902E+01 -.186E+01 -.634E-02 -.117E-01 0.473E-02 -.922E-03 -.126E-04 0.155E-03
0.799E+02 0.251E+01 0.757E+02 -.846E+02 -.822E+00 -.805E+02 0.504E+01 -.173E+01 0.469E+01 -.981E-02 0.407E-02 -.425E-02
0.531E+02 -.602E+02 -.457E+02 -.562E+02 0.646E+02 0.448E+02 0.322E+01 -.451E+01 0.898E+00 -.423E-02 0.394E-02 0.190E-02
0.562E+02 0.472E+02 -.613E+02 -.593E+02 -.513E+02 0.628E+02 0.315E+01 0.411E+01 -.144E+01 -.342E-02 0.169E-02 0.314E-02
-.241E+02 -.212E+02 -.904E+02 0.272E+02 0.224E+02 0.948E+02 -.311E+01 -.120E+01 -.437E+01 -.100E-02 0.228E-02 0.275E-02
-.651E+02 0.941E+01 -.750E+02 0.684E+02 -.839E+01 0.792E+02 -.333E+01 -.106E+01 -.421E+01 0.286E-02 0.101E-02 0.301E-02
-.745E+02 0.393E+02 0.123E+02 0.779E+02 -.403E+02 -.167E+02 -.329E+01 0.971E+00 0.439E+01 0.468E-02 0.155E-02 0.366E-02
0.749E+01 0.802E+02 -.477E+02 -.100E+02 -.848E+02 0.488E+02 0.261E+01 0.460E+01 -.114E+01 0.839E-03 -.424E-03 0.471E-02
-.472E+02 -.132E+02 0.627E+02 0.493E+02 0.175E+02 -.657E+02 -.230E+01 -.416E+01 0.296E+01 0.353E-02 0.686E-02 -.232E-02
-.722E+02 0.391E+02 -.274E+02 0.760E+02 -.406E+02 0.314E+02 -.372E+01 0.145E+01 -.402E+01 0.599E-02 0.689E-02 0.536E-02
-.139E+02 0.539E+02 0.630E+02 0.133E+02 -.608E+02 -.676E+02 0.537E+00 0.531E+01 0.369E+01 0.197E-04 0.188E-01 -.198E-02
0.267E+02 0.707E+02 0.277E+02 -.263E+02 -.749E+02 -.312E+02 -.202E+00 0.440E+01 0.338E+01 -.161E-01 0.407E-02 0.934E-02
0.804E+02 0.263E+02 -.279E+02 -.851E+02 -.258E+02 0.297E+02 0.505E+01 -.591E+00 -.192E+01 -.821E-02 -.432E-03 0.432E-02
-.206E+02 0.537E+02 -.614E+02 0.242E+02 -.552E+02 0.659E+02 -.345E+01 0.162E+01 -.432E+01 -.412E-02 0.249E-03 0.952E-02
0.431E+03 -.207E+03 -.281E+02 -.429E+03 0.232E+03 0.279E+01 -.212E+01 -.261E+02 0.262E+02 -.682E-01 0.559E-01 0.109E-02
-.451E+02 0.145E+03 0.868E+02 0.460E+02 -.147E+03 -.873E+02 -.105E+01 0.242E+01 0.596E+00 -.278E-02 -.400E-01 0.279E-02
-.803E+02 -.258E+02 -.226E+03 0.874E+02 0.410E+02 0.218E+03 -.715E+01 -.152E+02 0.857E+01 0.533E-02 0.197E-01 0.259E-01
0.983E+02 0.752E+02 0.578E+02 -.945E+02 -.629E+02 -.448E+02 -.393E+01 -.123E+02 -.134E+02 -.230E-01 0.801E-02 0.236E-02
-----------------------------------------------------------------------------------------------
0.203E+02 0.364E+02 -.206E+02 0.114E-12 -.149E-12 -.234E-12 -.202E+02 -.368E+02 0.204E+02 -.137E+00 0.424E+00 0.161E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.73537 7.72736 8.24060 -0.051593 0.039003 -0.014015
8.75173 9.07996 6.74091 -0.023980 -0.020248 -0.021665
8.75587 10.50664 7.31182 0.022159 -0.017215 0.042189
9.92997 10.57203 8.30725 0.062511 0.063623 -0.193564
10.90065 9.43208 7.88477 -0.208060 -0.204266 0.146191
10.24221 8.74661 6.66755 0.112692 0.205743 -0.112528
7.96429 8.91863 5.44974 0.049261 0.028081 -0.078032
7.64326 7.83076 11.27858 -0.091389 -0.056315 0.035652
9.39798 6.42713 10.35973 0.007418 -0.075697 0.209796
9.03465 4.83704 6.54472 -0.096850 1.364837 1.216679
7.24546 3.88851 7.85670 -0.488817 0.272187 0.212760
8.96815 11.15612 6.43773 -0.027992 -0.002704 0.029898
7.79693 10.85487 7.72094 -0.026073 -0.071064 0.001448
10.41775 11.55878 8.28674 -0.065516 -0.062867 -0.009743
9.57535 10.41697 9.33258 -0.032083 -0.037435 0.126178
11.90061 9.79880 7.63921 0.140086 0.061095 -0.034280
11.02245 8.71563 8.71608 0.011791 0.047828 -0.085119
10.46875 7.67754 6.58576 0.061111 -0.089440 -0.030177
10.60708 9.21886 5.73067 0.013346 -0.070590 0.070580
8.41940 9.57452 4.68251 -0.049156 -0.048303 0.020069
6.91235 9.22161 5.56087 0.017810 -0.021558 0.009576
7.99676 7.88844 5.06381 -0.004165 0.009686 -0.043901
5.45451 8.42215 9.26249 0.654926 0.409786 -0.929130
2.31961 11.22630 7.52398 -0.000438 -0.019958 0.008253
7.01053 5.38134 6.51149 0.388724 -0.039793 -0.073669
7.00903 8.70960 11.08427 0.039552 -0.049108 -0.013247
6.99438 6.97706 11.56376 0.013618 0.031573 0.035615
8.27750 8.06280 12.15142 0.028008 0.014404 0.048993
10.06405 6.64728 11.21515 -0.003046 -0.031777 -0.030402
10.02700 6.25149 9.47594 0.061876 -0.016655 -0.027105
8.85586 5.48817 10.58997 0.094149 -0.032299 0.032926
9.45452 5.67789 5.97984 -0.250979 0.180127 -0.013401
9.74178 4.57967 7.34235 0.101781 -0.061821 -0.007679
8.92451 3.98467 5.92753 -0.082653 -1.575751 -0.992659
7.26856 3.02558 7.15182 0.140336 0.219273 -0.121356
6.21449 4.03759 8.24224 0.366644 -0.025483 -0.113338
7.90575 3.61434 8.68139 0.127004 0.070923 0.206054
6.03502 8.75854 8.51844 -0.712065 -0.565857 0.814171
8.97670 1.77456 5.98453 -0.147977 0.235172 0.046882
8.49896 7.54680 10.13857 0.007185 -0.022238 -0.065711
7.73244 5.13909 7.20752 -0.159156 -0.034897 -0.303189
-----------------------------------------------------------------------------------
total drift: 0.010071 0.014316 -0.005393
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -210.1289097781 eV
energy without entropy= -209.9903513992 energy(sigma->0) = -210.08272365
d Force = 0.3073867E-01[ 0.285E-01, 0.329E-01] d Energy = 0.3042985E-01 0.309E-03
d Force =-0.4691239E+00[-0.620E+00,-0.318E+00] d Ewald =-0.4681941E+00-0.930E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.546E+00 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 38.0110
eigenvalue spectrum of G is400.5999 78.9740 70.4650 5.5093 4.0993 3.2095 3.2095 0.6745 0.6745 0.1201
0.4635 0.4635 0.3775 0.7136 0.6115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.7392467E+00 (-0.2126371E+02)
number of electron 102.0000036 magnetization
augmentation part 10.5443140 magnetization
free energy = -0.209389670478E+03 energy without entropy= -0.209311544375E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 2) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1834790E+01 (-0.2276933E+01)
number of electron 102.0000024 magnetization
augmentation part 10.2156788 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1888
0.1888
free energy = -0.211224460827E+03 energy without entropy= -0.211096433947E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 3) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.7263395E+00 (-0.9047888E+00)
number of electron 102.0000017 magnetization
augmentation part 10.7616131 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3104
0.5241 0.0967
free energy = -0.210498121350E+03 energy without entropy= -0.210494889164E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 4) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1559534E+00 (-0.8576623E+00)
number of electron 102.0000033 magnetization
augmentation part 10.4204813 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2986
0.5064 0.3062 0.0830
free energy = -0.210654074756E+03 energy without entropy= -0.210510193912E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 5) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.2667153E+00 (-0.8969509E-02)
number of electron 102.0000029 magnetization
augmentation part 10.4086283 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3221
0.4045 0.4045 0.3926 0.0867
free energy = -0.210387359413E+03 energy without entropy= -0.210256509812E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 6) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.1219660E+00 (-0.8976178E-02)
number of electron 102.0000027 magnetization
augmentation part 10.5009366 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5485
0.9074 0.9074 0.0865 0.4205 0.4205
free energy = -0.210265393373E+03 energy without entropy= -0.210103050085E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 7) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.6334029E-01 (-0.2869681E-01)
number of electron 102.0000024 magnetization
augmentation part 10.6574217 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5643
1.0417 1.0417 0.4237 0.4237 0.0864 0.3688
free energy = -0.210328733667E+03 energy without entropy= -0.210311527032E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 8) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2909729E-01 (-0.1628499E-02)
number of electron 102.0000025 magnetization
augmentation part 10.6348925 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7011
1.8128 0.9892 0.5852 0.5852 0.0864 0.4243 0.4243
free energy = -0.210299636382E+03 energy without entropy= -0.210260066965E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 9) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.5302353E-01 (-0.4184057E-02)
number of electron 102.0000025 magnetization
augmentation part 10.5974436 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7813
1.8895 1.0881 1.0881 0.5803 0.5803 0.0864 0.5357 0.4017
free energy = -0.210246612850E+03 energy without entropy= -0.210157410204E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 10) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.6952154E-01 (-0.1435374E+00)
number of electron 102.0000032 magnetization
augmentation part 10.3791510 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7343
2.0100 1.1868 0.9962 0.5791 0.5791 0.0864 0.4532 0.4532 0.2646
free energy = -0.210316134393E+03 energy without entropy= -0.210207922357E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 11) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.5961322E-01 (-0.1374559E-02)
number of electron 102.0000030 magnetization
augmentation part 10.4372677 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7309
2.2185 1.0007 1.0007 0.5761 0.5761 0.0864 0.4623 0.4623 0.5298 0.3956
free energy = -0.210256521175E+03 energy without entropy= -0.210122437715E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 12) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1536538E-01 (-0.4130693E-02)
number of electron 102.0000028 magnetization
augmentation part 10.4768630 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7747
2.0774 1.4901 1.0603 0.6150 0.6150 0.6360 0.6360 0.0864 0.5516 0.4025
0.3509
free energy = -0.210241155795E+03 energy without entropy= -0.210104652533E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 13) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.1211895E-02 (-0.8362556E-04)
number of electron 102.0000028 magnetization
augmentation part 10.4843204 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8459
2.3373 2.1143 0.6073 0.6073 0.0864 0.9277 0.7858 0.7858 0.5636 0.5636
0.3923 0.3797
free energy = -0.210242367689E+03 energy without entropy= -0.210106505327E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 14) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1170718E-02 (-0.1016262E-03)
number of electron 102.0000028 magnetization
augmentation part 10.4983027 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8240
2.4297 2.0527 0.6062 0.6062 0.9552 0.8270 0.8270 0.0864 0.5208 0.5208
0.5195 0.3967 0.3632
free energy = -0.210241196972E+03 energy without entropy= -0.210108441135E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 15) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.6200115E-03 (-0.2625093E-04)
number of electron 102.0000028 magnetization
augmentation part 10.5027996 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8613
2.3988 2.3988 1.0560 1.0560 0.6059 0.6059 0.9371 0.0864 0.5824 0.5824
0.5828 0.4135 0.3763 0.3763
free energy = -0.210241816983E+03 energy without entropy= -0.210110811906E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 16) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.1883841E-03 (-0.1409024E-04)
number of electron 102.0000027 magnetization
augmentation part 10.5117668 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9525
3.2710 2.4545 1.3589 1.3589 0.6061 0.6061 0.9318 0.0864 0.6598 0.6598
0.5778 0.5778 0.3980 0.3701 0.3701
free energy = -0.210242005367E+03 energy without entropy= -0.210113597470E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 17) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.5323510E-03 (-0.1315858E-04)
number of electron 102.0000027 magnetization
augmentation part 10.5185279 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9786
3.8518 2.4984 1.3825 1.3825 0.6060 0.6060 0.9398 0.9398 0.0864 0.5884
0.5884 0.5390 0.4826 0.4071 0.3951 0.3628
free energy = -0.210242537718E+03 energy without entropy= -0.210115949634E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 18) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.8200518E-04 (-0.2110222E-05)
number of electron 102.0000027 magnetization
augmentation part 10.5171768 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0020
4.1718 2.5078 1.6878 1.2562 0.9707 0.9707 0.6061 0.6061 0.0864 0.7600
0.5910 0.5910 0.5994 0.4974 0.3944 0.3688 0.3688
free energy = -0.210242619723E+03 energy without entropy= -0.210115689996E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 19) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.2585335E-04 (-0.1552217E-05)
number of electron 102.0000027 magnetization
augmentation part 10.5144883 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0366
4.6465 2.4524 1.9635 1.2661 1.2661 0.6061 0.6061 0.9740 0.0864 0.7363
0.7363 0.5782 0.5782 0.5979 0.4255 0.3870 0.3870 0.3655
free energy = -0.210242645577E+03 energy without entropy= -0.210114739847E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 20) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.1218576E-03 (-0.1182008E-05)
number of electron 102.0000027 magnetization
augmentation part 10.5161685 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1017
5.2668 2.5328 2.1318 1.4701 1.4701 0.6061 0.6061 1.0130 1.0130 0.0864
0.7758 0.5967 0.5967 0.5976 0.5976 0.4373 0.3931 0.3703 0.3703
free energy = -0.210242767434E+03 energy without entropy= -0.210115315403E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 21) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.2100058E-04 (-0.1696543E-05)
number of electron 102.0000027 magnetization
augmentation part 10.5131885 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1870
6.1217 2.4702 2.4702 1.7248 1.7248 1.1587 1.1587 0.6061 0.6061 0.0864
0.9431 0.5968 0.5968 0.7036 0.6012 0.6012 0.4357 0.3931 0.3705 0.3705
free energy = -0.210242788435E+03 energy without entropy= -0.210114291156E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 22) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.4886241E-04 (-0.2822770E-06)
number of electron 102.0000027 magnetization
augmentation part 10.5130364 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2515
6.9577 2.8377 2.8377 1.8015 1.3591 1.3591 1.4016 0.6061 0.6061 0.0864
0.8884 0.8884 0.5960 0.5960 0.6592 0.6592 0.5717 0.4364 0.3931 0.3704
0.3704
free energy = -0.210242837297E+03 energy without entropy= -0.210114316028E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 23) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.3123213E-04 (-0.2405805E-06)
number of electron 102.0000027 magnetization
augmentation part 10.5128684 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2924
7.3447 3.4880 2.5146 1.6760 1.6760 1.5812 0.6061 0.6061 1.1657 1.0696
1.0696 0.0864 0.9231 0.5964 0.5964 0.6345 0.6345 0.5935 0.4362 0.3931
0.3704 0.3704
free energy = -0.210242868529E+03 energy without entropy= -0.210114278290E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 24) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.9517255E-05 (-0.9096665E-07)
number of electron 102.0000027 magnetization
augmentation part 10.5128684 magnetization
free energy = -0.210242878047E+03 energy without entropy= -0.210114257084E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.6991 0.5201 0.7215 0.7089
(the norm of the test charge is 1.0000)
1-111.6830 2 -59.6798 3 -58.6715 4 -58.3679 5 -58.4554
6 -58.8231 7 -58.7879 8 -59.3598 9 -59.4300 10 -59.0209
11 -59.1962 12 -41.7879 13 -41.7149 14 -41.4659 15 -41.4361
16 -41.5134 17 -41.5930 18 -42.0513 19 -41.9058 20 -41.9943
21 -41.9480 22 -42.1308 23 -44.2464 24 -38.9015 25 -44.3220
26 -42.1481 27 -41.9956 28 -42.1018 29 -42.0914 30 -42.3343
31 -42.0188 32 -42.0803 33 -41.8702 34 -41.3589 35 -41.4156
36 -42.1565 37 -41.9938 38 -80.1446 39 -77.6265 40 -73.6877
41 -74.7115
E-fermi : -3.9478 XC(G=0): -1.4203 alpha+bet : -0.7126
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.4621 2.00000
2 -26.2177 2.00000
3 -26.1190 2.00000
4 -26.0878 2.00000
5 -26.0183 2.00000
6 -23.6334 2.00000
7 -23.2255 2.00000
8 -22.4918 2.00000
9 -21.1829 2.00000
10 -18.7866 2.00000
11 -18.7164 2.00000
12 -17.7909 2.00000
13 -17.7146 2.00000
14 -17.4443 2.00000
15 -16.3771 2.00000
16 -16.0188 2.00000
17 -15.3275 2.00000
18 -13.9886 2.00000
19 -13.7166 2.00000
20 -12.8019 2.00000
21 -12.5294 2.00000
22 -11.9488 2.00000
23 -11.6607 2.00000
24 -11.5250 2.00000
25 -11.3402 2.00000
26 -11.2453 2.00000
27 -11.1819 2.00000
28 -10.9989 2.00000
29 -10.5772 2.00000
30 -10.4473 2.00000
31 -10.0227 2.00000
32 -9.7412 2.00000
33 -9.5434 2.00000
34 -9.4218 2.00000
35 -9.3493 2.00000
36 -9.1833 2.00000
37 -9.1100 2.00000
38 -9.0282 2.00000
39 -8.5226 2.00000
40 -8.4153 2.00000
41 -8.2291 2.00000
42 -8.0339 2.00000
43 -7.8824 2.00000
44 -7.5029 2.00000
45 -7.3816 2.00000
46 -6.9970 2.00000
47 -6.6157 2.00000
48 -5.5891 2.00000
49 -4.0365 1.67484
50 -4.0233 1.59116
51 -4.0189 1.56107
52 -3.9767 1.24173
53 -3.6853 -0.06880
54 -1.2002 -0.00000
55 -0.7341 -0.00000
56 -0.6215 -0.00000
57 -0.3680 -0.00000
58 -0.0177 -0.00000
59 0.0623 -0.00000
60 0.2237 -0.00000
61 0.2408 -0.00000
62 0.3973 -0.00000
63 0.5040 -0.00000
64 0.6608 -0.00000
65 0.6877 -0.00000
66 0.7607 -0.00000
67 0.8204 -0.00000
68 0.9429 -0.00000
69 1.0270 -0.00000
70 1.0927 -0.00000
71 1.1890 -0.00000
72 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
-25.656 -0.024 0.025 -0.037 -0.003 7.901 0.011 -0.012
-0.024 -25.612 -0.029 -0.015 0.038 0.011 7.880 0.013
0.025 -0.029 -25.571 -0.004 -0.022 -0.012 0.013 7.861
-0.037 -0.015 -0.004 -25.573 -0.018 0.017 0.008 0.002
-0.003 0.038 -0.022 -0.018 -25.655 0.001 -0.018 0.010
7.901 0.011 -0.012 0.017 0.001 2.267 -0.005 0.003
0.011 7.880 0.013 0.008 -0.018 -0.005 2.276 -0.005
-0.012 0.013 7.861 0.002 0.010 0.003 -0.005 2.285
0.017 0.008 0.002 7.862 0.008 -0.009 -0.003 -0.002
0.001 -0.018 0.010 0.008 7.901 -0.000 0.008 -0.004
0.000 -0.004 0.003 -0.002 0.001 0.006 0.003 -0.004
0.002 0.010 -0.009 0.004 -0.004 -0.010 -0.007 0.008
-0.004 0.001 0.002 -0.000 0.005 0.001 0.005 -0.003
-0.000 -0.004 0.002 -0.003 0.000 0.001 0.005 0.003
-0.004 -0.000 0.002 0.001 -0.004 0.003 0.001 -0.002
-0.006 0.002 0.004 -0.001 0.008 0.001 0.008 -0.004
-0.001 -0.007 0.003 -0.004 0.000 0.002 0.007 0.005
-0.006 -0.001 0.005 0.002 -0.006 0.004 0.002 -0.004
total augmentation occupancy for first ion, spin component: 1
2.002 -0.000 -0.000 -0.000 -0.000 0.011 -0.003 0.003 -0.001 -0.004 0.001 -0.004 0.015 -0.053 0.105 -0.008
-0.000 2.002 -0.000 0.000 0.001 -0.003 0.009 -0.003 0.001 0.002 -0.005 -0.006 -0.055 0.023 -0.051 0.033
-0.000 -0.000 2.003 0.001 -0.000 0.003 -0.003 0.015 0.006 -0.002 0.005 0.006 -0.033 0.043 0.074 0.020
-0.000 0.000 0.001 2.002 -0.000 -0.001 0.001 0.006 0.013 -0.000 -0.003 -0.002 -0.052 0.131 0.001 0.030
-0.000 0.001 -0.000 -0.000 2.001 -0.004 0.002 -0.002 -0.000 0.006 0.003 0.004 0.024 0.028 -0.015 -0.016
0.011 -0.003 0.003 -0.001 -0.004 0.065 -0.019 0.028 -0.001 -0.016 0.001 -0.011 -0.090 -0.164 0.343 0.035
-0.003 0.009 -0.003 0.001 0.002 -0.019 0.046 -0.021 -0.001 0.003 -0.061 0.000 -0.007 0.087 -0.135 0.005
0.003 -0.003 0.015 0.006 -0.002 0.028 -0.021 0.076 0.036 -0.010 0.044 0.002 -0.123 0.264 0.310 0.040
-0.001 0.001 0.006 0.013 -0.000 -0.001 -0.001 0.036 0.073 0.007 -0.023 0.005 -0.132 0.288 0.135 0.039
-0.004 0.002 -0.002 -0.000 0.006 -0.016 0.003 -0.010 0.007 0.045 0.019 0.007 0.069 0.089 -0.162 -0.017
0.001 -0.005 0.005 -0.003 0.003 0.001 -0.061 0.044 -0.023 0.019 1.805 0.053 0.199 0.070 0.085 -0.124
-0.004 -0.006 0.006 -0.002 0.004 -0.011 0.000 0.002 0.005 0.007 0.053 0.011 0.060 0.070 -0.030 -0.020
0.015 -0.055 -0.033 -0.052 0.024 -0.090 -0.007 -0.123 -0.132 0.069 0.199 0.060 2.147 -0.509 -0.524 -0.590
-0.053 0.023 0.043 0.131 0.028 -0.164 0.087 0.264 0.288 0.089 0.070 0.070 -0.509 3.526 -0.043 0.156
0.105 -0.051 0.074 0.001 -0.015 0.343 -0.135 0.310 0.135 -0.162 0.085 -0.030 -0.524 -0.043 3.133 0.240
-0.008 0.033 0.020 0.030 -0.016 0.035 0.005 0.040 0.039 -0.017 -0.124 -0.020 -0.590 0.156 0.240 0.186
0.031 -0.015 -0.025 -0.079 -0.017 0.042 -0.024 -0.080 -0.085 -0.027 -0.085 -0.022 0.156 -1.043 -0.026 -0.051
-0.066 0.030 -0.046 -0.000 0.010 -0.107 0.040 -0.098 -0.044 0.048 -0.006 0.011 0.241 -0.026 -0.968 -0.099
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 13.24078 13.24078 13.24078
Ewald 1015.41510 3974.43148 2010.18569 63.77348 -30.94978 -359.88740
Hartree 2462.76294 5415.14055 3385.06963 136.60590 6.25082 -286.52139
E(xc) -401.25475 -401.55301 -401.30939 -0.46826 -0.21875 -0.34659
Local -4592.88813-10518.97071 -6514.78775 -208.12588 10.08782 630.50759
n-local -114.62413 -119.37888 -113.52409 -3.71542 -2.48010 -2.02702
augment 194.70756 195.42359 194.06358 -0.04784 1.16006 1.29233
Kinetic 1416.89197 1432.96471 1422.47963 11.51715 16.14512 17.69170
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.7486472 -8.7014900 -4.5819373 -0.4608684 -0.0048207 0.7092195
in kB -2.7289932 -4.1307644 -2.1751336 -0.2187831 -0.0022885 0.3366801
external PRESSURE = -3.0116304 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
-----------------------------------------------------------------------------------------------
0.225E+03 0.163E+03 0.572E+02 -.222E+03 -.163E+03 -.610E+02 -.313E+01 0.303E+00 0.385E+01 0.580E-02 -.813E-02 -.231E-02
0.299E+01 -.565E+02 0.135E+03 -.235E+01 0.575E+02 -.135E+03 -.731E+00 -.101E+01 0.506E+00 0.678E-03 -.119E-02 -.410E-03
0.536E+02 -.254E+03 0.431E+02 -.539E+02 0.255E+03 -.421E+02 0.316E+00 -.105E+01 -.988E+00 0.829E-03 0.248E-03 -.565E-03
-.109E+03 -.215E+03 -.113E+03 0.109E+03 0.216E+03 0.113E+03 -.554E+00 -.602E+00 -.420E+00 -.609E-03 0.323E-03 -.403E-03
-.260E+03 -.472E+02 -.450E+02 0.260E+03 0.478E+02 0.454E+02 -.534E+00 -.572E+00 -.471E+00 -.156E-02 -.795E-03 -.344E-03
-.209E+03 0.350E+02 0.157E+03 0.210E+03 -.351E+02 -.156E+03 -.810E+00 0.487E-01 -.426E+00 -.109E-02 -.138E-02 -.348E-03
0.911E+02 -.397E+02 0.257E+03 -.916E+02 0.401E+02 -.258E+03 0.489E+00 -.407E+00 0.530E+00 0.148E-02 -.124E-02 -.960E-04
0.102E+03 -.381E+02 -.268E+03 -.105E+03 0.388E+02 0.271E+03 0.213E+01 -.720E+00 -.305E+01 0.915E-03 -.114E-02 -.265E-03
-.167E+03 0.161E+03 -.159E+03 0.169E+03 -.164E+03 0.160E+03 -.205E+01 0.281E+01 -.110E+01 -.183E-03 -.166E-02 -.124E-02
-.144E+03 0.904E+02 0.130E+03 0.148E+03 -.933E+02 -.133E+03 -.367E+01 0.412E+01 0.369E+01 -.207E-03 -.100E-01 -.208E-02
0.123E+03 0.188E+03 -.669E+02 -.124E+03 -.193E+03 0.678E+02 0.135E+01 0.535E+01 -.109E+01 0.522E-02 -.456E-02 -.497E-02
-.773E+01 -.815E+02 0.621E+02 0.866E+01 0.847E+02 -.662E+02 -.975E+00 -.323E+01 0.414E+01 0.146E-03 0.322E-03 -.146E-03
0.631E+02 -.725E+02 -.165E+02 -.680E+02 0.743E+02 0.186E+02 0.488E+01 -.186E+01 -.206E+01 0.596E-03 0.130E-03 -.129E-03
-.456E+02 -.871E+02 -.133E+02 0.481E+02 0.922E+02 0.132E+02 -.247E+01 -.503E+01 0.292E-01 -.291E-03 0.351E-03 -.142E-03
-.328E+01 -.378E+02 -.823E+02 0.156E+01 0.370E+02 0.875E+02 0.174E+01 0.729E+00 -.516E+01 -.392E-04 0.235E-04 -.455E-04
-.962E+02 -.302E+02 0.104E+02 0.101E+03 0.321E+02 -.116E+02 -.509E+01 -.186E+01 0.121E+01 -.682E-03 -.140E-03 -.812E-04
-.632E+02 0.270E+02 -.561E+02 0.639E+02 -.305E+02 0.603E+02 -.701E+00 0.352E+01 -.418E+01 -.390E-03 -.315E-03 -.660E-04
-.595E+02 0.611E+02 0.338E+02 0.607E+02 -.664E+02 -.343E+02 -.122E+01 0.534E+01 0.445E+00 -.368E-03 -.579E-03 -.610E-04
-.592E+02 -.266E+02 0.840E+02 0.611E+02 0.288E+02 -.885E+02 -.185E+01 -.223E+01 0.454E+01 -.328E-03 -.184E-03 -.573E-04
-.115E+02 -.443E+02 0.872E+02 0.136E+02 0.475E+02 -.910E+02 -.215E+01 -.318E+01 0.379E+01 0.225E-03 -.843E-04 -.644E-05
0.805E+02 -.300E+02 0.437E+02 -.857E+02 0.316E+02 -.432E+02 0.532E+01 -.156E+01 -.492E+00 0.697E-03 -.310E-03 -.158E-03
0.122E+02 0.475E+02 0.750E+02 -.120E+02 -.526E+02 -.770E+02 -.141E+00 0.507E+01 0.201E+01 0.311E-03 -.520E-03 0.886E-04
0.107E+03 0.126E+02 -.755E+02 -.112E+03 -.148E+02 0.807E+02 0.470E+01 0.245E+01 -.567E+01 0.894E-03 -.725E-03 0.212E-03
0.102E+02 -.905E+01 0.189E+01 -.101E+02 0.904E+01 -.188E+01 -.658E-02 -.109E-01 0.444E-02 0.130E-03 0.154E-03 -.119E-03
0.794E+02 0.131E+01 0.761E+02 -.842E+02 0.440E+00 -.810E+02 0.504E+01 -.182E+01 0.477E+01 0.985E-03 -.127E-02 -.908E-04
0.529E+02 -.601E+02 -.458E+02 -.561E+02 0.645E+02 0.448E+02 0.321E+01 -.450E+01 0.899E+00 0.384E-03 -.278E-03 0.530E-04
0.561E+02 0.473E+02 -.613E+02 -.593E+02 -.514E+02 0.627E+02 0.316E+01 0.412E+01 -.143E+01 0.265E-03 -.298E-03 -.930E-04
-.240E+02 -.211E+02 -.903E+02 0.271E+02 0.223E+02 0.947E+02 -.309E+01 -.119E+01 -.436E+01 0.116E-03 -.191E-03 -.666E-04
-.652E+02 0.949E+01 -.749E+02 0.685E+02 -.846E+01 0.792E+02 -.335E+01 -.104E+01 -.422E+01 -.120E-03 -.302E-03 -.209E-03
-.743E+02 0.391E+02 0.124E+02 0.775E+02 -.401E+02 -.167E+02 -.326E+01 0.966E+00 0.437E+01 -.217E-03 -.545E-03 -.359E-03
0.749E+01 0.801E+02 -.475E+02 -.100E+02 -.847E+02 0.487E+02 0.260E+01 0.461E+01 -.112E+01 0.455E-04 -.392E-03 -.428E-03
-.461E+02 -.136E+02 0.636E+02 0.480E+02 0.175E+02 -.665E+02 -.217E+01 -.399E+01 0.302E+01 -.295E-03 -.167E-02 0.129E-03
-.724E+02 0.369E+02 -.284E+02 0.762E+02 -.382E+02 0.323E+02 -.372E+01 0.133E+01 -.399E+01 -.727E-03 -.193E-02 -.112E-02
-.151E+02 0.481E+02 0.586E+02 0.146E+02 -.543E+02 -.623E+02 0.321E+00 0.502E+01 0.315E+01 0.148E-03 -.488E-02 0.153E-03
0.279E+02 0.708E+02 0.265E+02 -.275E+02 -.748E+02 -.299E+02 -.259E+00 0.432E+01 0.338E+01 0.291E-02 -.147E-02 -.186E-02
0.811E+02 0.253E+02 -.282E+02 -.864E+02 -.245E+02 0.302E+02 0.525E+01 -.728E+00 -.197E+01 0.105E-02 -.581E-03 -.650E-03
-.206E+02 0.531E+02 -.617E+02 0.241E+02 -.545E+02 0.660E+02 -.348E+01 0.155E+01 -.423E+01 0.715E-03 -.821E-03 -.153E-02
0.428E+03 -.208E+03 -.291E+02 -.426E+03 0.234E+03 0.320E+01 -.268E+01 -.264E+02 0.262E+02 0.584E-02 -.385E-02 0.379E-03
-.506E+02 0.168E+03 0.960E+02 0.517E+02 -.171E+03 -.966E+02 -.119E+01 0.329E+01 0.567E+00 0.398E-04 0.139E-02 0.217E-04
-.810E+02 -.264E+02 -.224E+03 0.881E+02 0.417E+02 0.215E+03 -.716E+01 -.153E+02 0.876E+01 0.728E-03 -.196E-02 -.816E-03
0.997E+02 0.701E+02 0.564E+02 -.959E+02 -.584E+02 -.436E+02 -.399E+01 -.120E+02 -.129E+02 0.377E-02 -.720E-02 -.274E-02
-----------------------------------------------------------------------------------------------
0.199E+02 0.353E+02 -.205E+02 0.995E-13 -.142E-13 -.234E-12 -.199E+02 -.352E+02 0.205E+02 0.278E-01 -.577E-01 -.230E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.72421 7.73112 8.24006 -0.011247 -0.027792 0.010345
8.75182 9.08226 6.74301 -0.088852 -0.052154 -0.088804
8.75627 10.50742 7.31122 0.019221 0.074340 0.037068
9.93257 10.57450 8.30404 -0.117835 -0.084053 0.077687
10.89713 9.43018 7.88769 0.080084 0.003580 -0.088455
10.24065 8.74962 6.66647 0.150888 -0.048288 0.020259
7.96540 8.92011 5.44987 -0.003243 0.007133 -0.034520
7.64398 7.83149 11.28014 -0.075513 0.006033 0.040724
9.39650 6.42982 10.36114 0.069516 -0.104687 0.062286
9.03009 4.79749 6.54604 0.118323 1.185193 0.725121
7.23164 3.87697 7.86732 0.129077 0.354496 -0.146331
8.96908 11.15969 6.43813 -0.039445 -0.027631 0.033090
7.79727 10.85718 7.72091 -0.004763 -0.079367 -0.000269
10.41802 11.55843 8.28792 -0.006341 0.026905 -0.029186
9.57423 10.41699 9.33460 0.026866 0.003625 -0.047315
11.90343 9.79995 7.63854 -0.062080 -0.026946 0.024008
11.02233 8.71689 8.71497 -0.000059 -0.037000 0.014702
10.46808 7.67596 6.58597 0.021016 0.042611 -0.023537
10.60802 9.21705 5.73214 0.031780 -0.009265 -0.000551
8.41861 9.57413 4.68182 -0.028001 -0.021449 0.000523
6.91244 9.22249 5.56143 0.039306 -0.026923 0.001233
7.99752 7.88925 5.06518 -0.002589 0.014576 -0.037292
5.45433 8.43387 9.25989 0.292972 0.200101 -0.458785
2.31931 11.22699 7.52372 -0.001722 -0.018010 0.007722
7.02470 5.37169 6.49495 0.278259 -0.067242 -0.122494
7.00900 8.71073 11.08589 0.048007 -0.067256 -0.002641
6.99595 6.97753 11.56341 0.000378 0.013576 0.041963
8.27726 8.06363 12.15531 0.012880 0.003413 0.014479
10.06379 6.64690 11.21484 0.009757 -0.013207 0.002806
10.02643 6.25311 9.47443 0.011354 -0.003685 0.046425
8.85527 5.49036 10.58927 0.076114 -0.037291 0.039231
9.44026 5.63218 5.94809 -0.283839 -0.093799 0.097340
9.74554 4.56495 7.34803 0.049932 0.016406 -0.044687
8.94291 3.89043 5.95448 -0.108786 -1.094494 -0.550661
7.26227 3.01288 7.15609 0.089720 0.323699 0.025393
6.21542 4.04310 8.24347 -0.018654 0.007244 0.049925
7.90555 3.60943 8.68947 -0.011195 0.104375 0.103980
6.02984 8.76841 8.53157 -0.344748 -0.336687 0.343024
8.98765 1.96686 5.96914 -0.129029 0.198713 -0.012278
8.49964 7.55042 10.13896 -0.021177 -0.009767 -0.063833
7.73780 5.12140 7.19234 -0.196332 -0.299025 -0.067698
-----------------------------------------------------------------------------------
total drift: 0.019408 0.006791 -0.012151
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -210.2428780466 eV
energy without entropy= -210.1142570841 energy(sigma->0) = -210.20000439
d Force = 0.1142211E+00[ 0.851E-01, 0.143E+00] d Energy = 0.1139683E+00 0.253E-03
d Force =-0.6280453E+01[-0.875E+01,-0.381E+01] d Ewald =-0.6206984E+01-0.735E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.242E+00 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 12.3829
eigenvalue spectrum of G is 71.2419 77.5843 17.8203 5.2262 5.4754 2.3080 2.3080 0.6437 0.6437 0.1246
0.7394 0.3204 0.3204 0.4938 0.4938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.2349293E+00 (-0.1192902E+02)
number of electron 102.0000042 magnetization
augmentation part 10.5612963 magnetization
free energy = -0.210007939182E+03 energy without entropy= -0.209938285350E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 2) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2443217E+01 (-0.3117679E+01)
number of electron 102.0000043 magnetization
augmentation part 10.0336588 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1408
0.1408
free energy = -0.212451156273E+03 energy without entropy= -0.212323403689E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 3) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1994827E+01 (-0.1395608E+01)
number of electron 102.0000047 magnetization
augmentation part 10.4187223 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2512
0.3033 0.1992
free energy = -0.210456329010E+03 energy without entropy= -0.210331433690E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 4) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.1786407E+00 (-0.4036452E+00)
number of electron 102.0000063 magnetization
augmentation part 10.7729008 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2921
0.5913 0.1425 0.1425
free energy = -0.210634969746E+03 energy without entropy= -0.210706136124E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 5) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2818156E+00 (-0.1741147E+00)
number of electron 102.0000045 magnetization
augmentation part 10.4547829 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3059
0.4789 0.4789 0.1329 0.1329
free energy = -0.210353154137E+03 energy without entropy= -0.210199343689E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 6) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1765081E-01 (-0.2946953E-02)
number of electron 102.0000048 magnetization
augmentation part 10.4863970 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5287
0.9993 0.9993 0.3801 0.1323 0.1323
free energy = -0.210335503329E+03 energy without entropy= -0.210173557368E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 7) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2076429E-01 (-0.1564943E-01)
number of electron 102.0000049 magnetization
augmentation part 10.5347180 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6744
1.7022 0.8532 0.8532 0.3732 0.1323 0.1323
free energy = -0.210314739040E+03 energy without entropy= -0.210170221473E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 8) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.2215160E-02 (-0.1094389E-02)
number of electron 102.0000048 magnetization
augmentation part 10.5001464 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7105
2.0808 0.8930 0.8930 0.1323 0.1323 0.4703 0.3716
free energy = -0.210316954200E+03 energy without entropy= -0.210163645811E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 9) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1168314E-02 (-0.2079283E-03)
number of electron 102.0000049 magnetization
augmentation part 10.5092898 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7314
2.1033 0.9149 0.9149 0.8800 0.1323 0.1323 0.3683 0.4052
free energy = -0.210315785886E+03 energy without entropy= -0.210165859238E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 10) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.3785943E-03 (-0.6143367E-04)
number of electron 102.0000049 magnetization
augmentation part 10.5206865 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8163
2.3485 1.3149 1.1551 0.7501 0.7501 0.1323 0.1323 0.3651 0.3984
free energy = -0.210316164480E+03 energy without entropy= -0.210170491771E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 11) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.1302089E-03 (-0.7544867E-04)
number of electron 102.0000049 magnetization
augmentation part 10.5139727 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8392
2.1930 1.8429 0.9727 0.9727 0.1323 0.1323 0.6913 0.6913 0.3660 0.3971
free energy = -0.210316294689E+03 energy without entropy= -0.210166867296E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 12) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1098456E-03 (-0.1149911E-04)
number of electron 102.0000049 magnetization
augmentation part 10.5142368 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8932
2.2713 2.2713 1.0350 1.0350 0.1323 0.1323 0.8110 0.6871 0.6871 0.3657
0.3972
free energy = -0.210316404534E+03 energy without entropy= -0.210167569764E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 13) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.1409255E-03 (-0.4132259E-05)
number of electron 102.0000049 magnetization
augmentation part 10.5172760 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8766
2.4853 2.1341 1.0864 1.0864 0.9063 0.1323 0.1323 0.6762 0.6762 0.3655
0.3967 0.4417
free energy = -0.210316545460E+03 energy without entropy= -0.210168682848E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 14) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.8824541E-04 (-0.1490457E-05)
number of electron 102.0000049 magnetization
augmentation part 10.5159189 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9565
2.6103 2.6103 1.3198 1.3198 0.1323 0.1323 0.8928 0.8928 0.6664 0.6664
0.3656 0.3969 0.4287
free energy = -0.210316633705E+03 energy without entropy= -0.210168272878E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 15) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.1814828E-03 (-0.2172242E-05)
number of electron 102.0000049 magnetization
augmentation part 10.5151093 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0249
3.5632 2.4981 1.4147 1.4147 0.1323 0.1323 0.9181 0.9181 0.8432 0.6668
0.6668 0.3656 0.3969 0.4174
free energy = -0.210316815188E+03 energy without entropy= -0.210168139787E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 16) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.8192703E-04 (-0.1887609E-05)
number of electron 102.0000049 magnetization
augmentation part 10.5169562 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0575
4.2817 2.4194 1.8204 1.1575 1.1575 0.9127 0.9127 0.1323 0.1323 0.6695
0.6695 0.3657 0.3969 0.4169 0.4169
free energy = -0.210316897115E+03 energy without entropy= -0.210168862999E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 17) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.3434566E-04 (-0.3446445E-06)
number of electron 102.0000049 magnetization
augmentation part 10.5167614 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1577
5.2755 2.4072 2.3340 1.3353 1.3353 0.1323 0.1323 0.9036 0.9036 0.8661
0.6617 0.6617 0.3657 0.4203 0.3964 0.3921
free energy = -0.210316931461E+03 energy without entropy= -0.210168793460E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 18) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.4452430E-04 (-0.1051615E-05)
number of electron 102.0000049 magnetization
augmentation part 10.5153548 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2413
6.1503 2.8143 2.2847 1.7000 0.1323 0.1323 1.1458 1.1458 0.8706 0.8706
0.9771 0.6501 0.6501 0.3656 0.4311 0.3971 0.3834
free energy = -0.210316975985E+03 energy without entropy= -0.210168265750E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 19) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.2347584E-04 (-0.3101766E-06)
number of electron 102.0000049 magnetization
augmentation part 10.5161080 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2960
6.7320 3.0908 2.5072 1.7342 1.3333 0.1323 0.1323 1.0922 1.0922 0.8798
0.8798 0.8456 0.6491 0.6491 0.4331 0.3656 0.3972 0.3822
free energy = -0.210316999461E+03 energy without entropy= -0.210168537075E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 20) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.1525430E-04 (-0.8725453E-07)
number of electron 102.0000049 magnetization
augmentation part 10.5160207 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3616
7.2454 3.3918 2.4997 2.1024 1.4653 1.4653 0.1323 0.1323 0.9940 0.9940
0.8838 0.8838 0.8069 0.6478 0.6478 0.4335 0.3656 0.3972 0.3821
free energy = -0.210317014715E+03 energy without entropy= -0.210168518785E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 21) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.9320208E-05 (-0.5756297E-07)
number of electron 102.0000049 magnetization
augmentation part 10.5160207 magnetization
free energy = -0.210317024035E+03 energy without entropy= -0.210168576261E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.6991 0.5201 0.7215 0.7089
(the norm of the test charge is 1.0000)
1-111.5971 2 -59.6149 3 -58.6358 4 -58.3435 5 -58.4247
6 -58.7796 7 -58.7459 8 -59.3129 9 -59.3841 10 -58.9627
11 -59.1507 12 -41.7707 13 -41.6768 14 -41.4141 15 -41.4430
16 -41.5117 17 -41.5444 18 -42.0118 19 -41.8708 20 -41.9686
21 -41.9260 22 -42.0958 23 -44.4067 24 -39.0362 25 -44.2768
26 -42.1157 27 -41.9759 28 -42.0582 29 -42.0672 30 -42.2965
31 -42.0023 32 -42.0725 33 -41.8303 34 -41.1130 35 -41.3945
36 -42.1252 37 -41.9787 38 -80.0715 39 -77.7353 40 -73.6267
41 -74.6836
E-fermi : -4.0381 XC(G=0): -1.4181 alpha+bet : -0.7126
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.3827 2.00000
2 -26.1315 2.00000
3 -26.0316 2.00000
4 -26.0011 2.00000
5 -25.9341 2.00000
6 -23.6610 2.00000
7 -23.2326 2.00000
8 -22.4084 2.00000
9 -21.1272 2.00000
10 -19.0096 2.00000
11 -18.6825 2.00000
12 -17.7413 2.00000
13 -17.6833 2.00000
14 -17.4069 2.00000
15 -16.3340 2.00000
16 -15.9449 2.00000
17 -15.2943 2.00000
18 -13.9551 2.00000
19 -13.6728 2.00000
20 -12.7577 2.00000
21 -12.5009 2.00000
22 -11.8963 2.00000
23 -11.6322 2.00000
24 -11.4904 2.00000
25 -11.2903 2.00000
26 -11.1889 2.00000
27 -11.1333 2.00000
28 -10.9917 2.00000
29 -10.5512 2.00000
30 -10.4183 2.00000
31 -9.9937 2.00000
32 -9.7099 2.00000
33 -9.5014 2.00000
34 -9.3880 2.00000
35 -9.3014 2.00000
36 -9.1463 2.00000
37 -9.0623 2.00000
38 -8.9955 2.00000
39 -8.4884 2.00000
40 -8.3781 2.00000
41 -8.1865 2.00000
42 -7.9972 2.00000
43 -7.8296 2.00000
44 -7.4750 2.00000
45 -7.3247 2.00000
46 -6.9457 2.00000
47 -6.5720 2.00000
48 -5.5610 2.00000
49 -4.1221 1.64623
50 -4.1217 1.64360
51 -4.1010 1.50452
52 -4.0646 1.22216
53 -3.6400 -0.01650
54 -1.1368 -0.00000
55 -0.6911 -0.00000
56 -0.5917 -0.00000
57 -0.3377 -0.00000
58 0.0157 -0.00000
59 0.0792 -0.00000
60 0.2449 -0.00000
61 0.2703 -0.00000
62 0.4061 -0.00000
63 0.5242 -0.00000
64 0.6843 -0.00000
65 0.7028 -0.00000
66 0.7670 -0.00000
67 0.8417 -0.00000
68 0.9653 -0.00000
69 1.0396 -0.00000
70 1.1001 -0.00000
71 1.1979 -0.00000
72 1.2368 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-25.586 -0.024 0.024 -0.036 -0.003 7.863 0.011 -0.011
-0.024 -25.542 -0.028 -0.014 0.037 0.011 7.842 0.013
0.024 -0.028 -25.502 -0.004 -0.021 -0.011 0.013 7.823
-0.036 -0.014 -0.004 -25.505 -0.017 0.017 0.007 0.002
-0.003 0.037 -0.021 -0.017 -25.586 0.001 -0.017 0.010
7.863 0.011 -0.011 0.017 0.001 2.284 -0.004 0.003
0.011 7.842 0.013 0.007 -0.017 -0.004 2.292 -0.005
-0.011 0.013 7.823 0.002 0.010 0.003 -0.005 2.301
0.017 0.007 0.002 7.825 0.008 -0.008 -0.002 -0.002
0.001 -0.017 0.010 0.008 7.863 -0.000 0.008 -0.004
0.000 -0.003 0.003 -0.001 0.001 0.006 0.003 -0.004
0.002 0.009 -0.009 0.004 -0.004 -0.010 -0.007 0.008
-0.003 0.001 0.002 -0.000 0.004 0.001 0.005 -0.003
-0.000 -0.003 0.002 -0.003 0.000 0.001 0.004 0.003
-0.003 -0.000 0.002 0.002 -0.004 0.003 0.001 -0.002
-0.005 0.002 0.003 -0.001 0.006 0.001 0.008 -0.004
-0.001 -0.005 0.004 -0.004 0.000 0.002 0.007 0.005
-0.004 -0.001 0.004 0.003 -0.006 0.004 0.002 -0.004
total augmentation occupancy for first ion, spin component: 1
2.002 -0.000 -0.000 -0.000 -0.000 0.011 -0.003 0.003 -0.001 -0.004 0.001 -0.004 0.013 -0.053 0.097 -0.006
-0.000 2.002 -0.000 0.000 0.001 -0.003 0.009 -0.003 0.001 0.002 -0.005 -0.006 -0.057 0.016 -0.051 0.034
-0.000 -0.000 2.003 0.001 -0.000 0.003 -0.003 0.015 0.006 -0.002 0.005 0.006 -0.029 0.040 0.075 0.018
-0.000 0.000 0.001 2.002 -0.000 -0.001 0.001 0.006 0.013 -0.000 -0.003 -0.002 -0.052 0.129 -0.000 0.031
-0.000 0.001 -0.000 -0.000 2.001 -0.004 0.002 -0.002 -0.000 0.006 0.003 0.004 0.030 0.028 -0.015 -0.020
0.011 -0.003 0.003 -0.001 -0.004 0.065 -0.019 0.028 -0.001 -0.016 0.001 -0.011 -0.090 -0.165 0.341 0.035
-0.003 0.009 -0.003 0.001 0.002 -0.019 0.046 -0.021 -0.001 0.003 -0.059 0.000 -0.004 0.088 -0.136 0.004
0.003 -0.003 0.015 0.006 -0.002 0.028 -0.021 0.075 0.036 -0.010 0.044 0.003 -0.123 0.263 0.309 0.041
-0.001 0.001 0.006 0.013 -0.000 -0.001 -0.001 0.036 0.073 0.007 -0.022 0.005 -0.133 0.289 0.139 0.039
-0.004 0.002 -0.002 -0.000 0.006 -0.016 0.003 -0.010 0.007 0.044 0.019 0.007 0.067 0.089 -0.159 -0.016
0.001 -0.005 0.005 -0.003 0.003 0.001 -0.059 0.044 -0.022 0.019 1.807 0.052 0.185 0.068 0.084 -0.120
-0.004 -0.006 0.006 -0.002 0.004 -0.011 0.000 0.003 0.005 0.007 0.052 0.011 0.062 0.072 -0.029 -0.020
0.013 -0.057 -0.029 -0.052 0.030 -0.090 -0.004 -0.123 -0.133 0.067 0.185 0.062 2.140 -0.499 -0.521 -0.584
-0.053 0.016 0.040 0.129 0.028 -0.165 0.088 0.263 0.289 0.089 0.068 0.072 -0.499 3.523 -0.042 0.154
0.097 -0.051 0.075 -0.000 -0.015 0.341 -0.136 0.309 0.139 -0.159 0.084 -0.029 -0.521 -0.042 3.124 0.240
-0.006 0.034 0.018 0.031 -0.020 0.035 0.004 0.041 0.039 -0.016 -0.120 -0.020 -0.584 0.154 0.240 0.184
0.031 -0.010 -0.023 -0.077 -0.017 0.043 -0.025 -0.079 -0.086 -0.027 -0.085 -0.022 0.153 -1.042 -0.026 -0.051
-0.061 0.030 -0.047 0.001 0.010 -0.107 0.040 -0.098 -0.045 0.047 -0.006 0.011 0.241 -0.026 -0.965 -0.099
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 13.24078 13.24078 13.24078
Ewald 1022.03759 3967.24417 2021.46919 55.50553 -15.30408 -370.89172
Hartree 2472.09799 5405.69495 3399.46900 129.33899 22.43096 -294.78765
E(xc) -401.40972 -401.66250 -401.45510 -0.47138 -0.22152 -0.35512
Local -4609.98592-10500.38560 -6540.98847 -192.62134 -22.05329 649.08203
n-local -115.06399 -118.88327 -113.92609 -3.76239 -2.13691 -1.90008
augment 194.87053 195.13652 194.20445 -0.03143 1.05503 1.29858
Kinetic 1419.00688 1431.31120 1424.09709 11.95402 15.92735 17.84297
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.2058614 -8.3037572 -3.8891484 -0.0880058 -0.3024701 0.2890051
in kB -2.4713224 -3.9419531 -1.8462535 -0.0417780 -0.1435884 0.1371963
external PRESSURE = -2.7531763 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
-----------------------------------------------------------------------------------------------
0.227E+03 0.163E+03 0.597E+02 -.224E+03 -.164E+03 -.638E+02 -.298E+01 0.915E+00 0.401E+01 -.104E-02 0.234E-02 0.553E-03
0.284E+01 -.564E+02 0.134E+03 -.216E+01 0.573E+02 -.135E+03 -.647E+00 -.909E+00 0.447E+00 -.142E-03 0.308E-03 0.509E-04
0.533E+02 -.254E+03 0.435E+02 -.536E+02 0.255E+03 -.425E+02 0.254E+00 -.105E+01 -.957E+00 -.239E-03 -.108E-04 0.121E-03
-.109E+03 -.215E+03 -.113E+03 0.109E+03 0.215E+03 0.113E+03 -.447E+00 -.470E+00 -.498E+00 0.880E-04 -.115E-03 0.560E-04
-.259E+03 -.475E+02 -.449E+02 0.260E+03 0.481E+02 0.453E+02 -.566E+00 -.594E+00 -.396E+00 0.149E-03 0.199E-03 0.819E-04
-.208E+03 0.351E+02 0.156E+03 0.209E+03 -.352E+02 -.156E+03 -.829E+00 0.681E-01 -.450E+00 0.149E-03 0.310E-03 0.147E-03
0.908E+02 -.399E+02 0.257E+03 -.913E+02 0.403E+02 -.257E+03 0.479E+00 -.408E+00 0.515E+00 -.362E-03 0.381E-03 0.428E-04
0.102E+03 -.378E+02 -.268E+03 -.104E+03 0.385E+02 0.271E+03 0.216E+01 -.702E+00 -.303E+01 -.228E-03 0.243E-03 -.805E-04
-.166E+03 0.160E+03 -.158E+03 0.168E+03 -.163E+03 0.160E+03 -.205E+01 0.283E+01 -.111E+01 0.705E-04 0.197E-03 0.103E-03
-.145E+03 0.863E+02 0.128E+03 0.149E+03 -.896E+02 -.131E+03 -.371E+01 0.428E+01 0.383E+01 0.892E-04 0.214E-02 0.583E-03
0.125E+03 0.187E+03 -.705E+02 -.127E+03 -.192E+03 0.715E+02 0.141E+01 0.535E+01 -.117E+01 -.965E-03 0.759E-03 0.106E-02
-.770E+01 -.816E+02 0.621E+02 0.865E+01 0.849E+02 -.663E+02 -.970E+00 -.324E+01 0.416E+01 -.457E-04 -.676E-04 0.729E-05
0.631E+02 -.724E+02 -.164E+02 -.680E+02 0.741E+02 0.185E+02 0.488E+01 -.183E+01 -.205E+01 -.144E-03 -.338E-04 0.208E-04
-.456E+02 -.870E+02 -.132E+02 0.480E+02 0.919E+02 0.131E+02 -.245E+01 -.496E+01 0.378E-01 0.423E-04 -.937E-04 0.239E-04
-.330E+01 -.378E+02 -.824E+02 0.153E+01 0.370E+02 0.877E+02 0.175E+01 0.728E+00 -.521E+01 -.490E-05 -.709E-05 -.633E-05
-.963E+02 -.303E+02 0.104E+02 0.101E+03 0.322E+02 -.116E+02 -.512E+01 -.187E+01 0.121E+01 0.630E-04 0.493E-04 0.155E-04
-.630E+02 0.269E+02 -.561E+02 0.637E+02 -.304E+02 0.602E+02 -.685E+00 0.350E+01 -.417E+01 0.240E-04 0.751E-04 -.366E-05
-.592E+02 0.612E+02 0.338E+02 0.604E+02 -.665E+02 -.343E+02 -.121E+01 0.536E+01 0.455E+00 0.170E-04 0.125E-03 0.525E-04
-.591E+02 -.265E+02 0.840E+02 0.610E+02 0.288E+02 -.885E+02 -.184E+01 -.223E+01 0.455E+01 0.264E-04 0.786E-04 0.368E-04
-.115E+02 -.444E+02 0.872E+02 0.136E+02 0.476E+02 -.910E+02 -.216E+01 -.319E+01 0.380E+01 -.629E-04 0.687E-04 0.342E-04
0.805E+02 -.301E+02 0.436E+02 -.858E+02 0.316E+02 -.431E+02 0.533E+01 -.157E+01 -.503E+00 -.121E-03 0.109E-03 0.507E-04
0.121E+02 0.475E+02 0.748E+02 -.119E+02 -.526E+02 -.769E+02 -.148E+00 0.508E+01 0.200E+01 -.609E-04 0.148E-03 0.474E-04
0.109E+03 0.129E+02 -.768E+02 -.114E+03 -.157E+02 0.831E+02 0.506E+01 0.262E+01 -.605E+01 -.116E-03 0.156E-03 -.669E-04
0.102E+02 -.907E+01 0.190E+01 -.102E+02 0.906E+01 -.190E+01 -.722E-02 -.961E-02 0.401E-02 0.298E-04 0.286E-04 -.273E-04
0.786E+02 0.313E+00 0.767E+02 -.833E+02 0.147E+01 -.816E+02 0.494E+01 -.188E+01 0.483E+01 -.178E-03 0.249E-03 0.562E-04
0.528E+02 -.602E+02 -.458E+02 -.560E+02 0.647E+02 0.448E+02 0.322E+01 -.452E+01 0.916E+00 -.648E-04 0.517E-04 -.529E-04
0.561E+02 0.474E+02 -.612E+02 -.593E+02 -.516E+02 0.627E+02 0.317E+01 0.415E+01 -.143E+01 -.471E-04 0.706E-04 -.437E-04
-.241E+02 -.211E+02 -.902E+02 0.272E+02 0.223E+02 0.945E+02 -.309E+01 -.119E+01 -.435E+01 -.397E-04 0.500E-04 -.703E-04
-.651E+02 0.940E+01 -.749E+02 0.685E+02 -.835E+01 0.792E+02 -.336E+01 -.105E+01 -.424E+01 0.945E-05 0.454E-04 -.303E-04
-.741E+02 0.389E+02 0.125E+02 0.774E+02 -.398E+02 -.169E+02 -.325E+01 0.953E+00 0.439E+01 0.227E-04 0.890E-04 0.584E-04
0.755E+01 0.800E+02 -.475E+02 -.101E+02 -.847E+02 0.487E+02 0.262E+01 0.463E+01 -.113E+01 -.832E-06 0.706E-04 0.303E-04
-.452E+02 -.144E+02 0.649E+02 0.471E+02 0.184E+02 -.681E+02 -.211E+01 -.399E+01 0.319E+01 0.413E-04 0.373E-03 0.297E-04
-.729E+02 0.353E+02 -.292E+02 0.768E+02 -.365E+02 0.332E+02 -.375E+01 0.126E+01 -.401E+01 0.152E-03 0.376E-03 0.285E-03
-.155E+02 0.419E+02 0.548E+02 0.152E+02 -.475E+02 -.579E+02 0.239E+00 0.461E+01 0.270E+01 -.371E-04 0.977E-03 0.141E-04
0.290E+02 0.718E+02 0.257E+02 -.287E+02 -.759E+02 -.291E+02 -.258E+00 0.434E+01 0.341E+01 -.532E-03 0.225E-03 0.372E-03
0.814E+02 0.249E+02 -.284E+02 -.867E+02 -.242E+02 0.305E+02 0.526E+01 -.748E+00 -.197E+01 -.166E-03 0.102E-03 0.136E-03
-.203E+02 0.530E+02 -.624E+02 0.238E+02 -.545E+02 0.667E+02 -.347E+01 0.156E+01 -.424E+01 -.128E-03 0.148E-03 0.294E-03
0.425E+03 -.209E+03 -.290E+02 -.422E+03 0.236E+03 0.217E+01 -.335E+01 -.264E+02 0.265E+02 -.810E-03 0.953E-03 -.337E-03
-.548E+02 0.186E+03 0.104E+03 0.560E+02 -.191E+03 -.105E+03 -.127E+01 0.467E+01 0.571E+00 -.142E-03 -.100E-02 0.142E-03
-.819E+02 -.267E+02 -.224E+03 0.890E+02 0.419E+02 0.215E+03 -.711E+01 -.153E+02 0.892E+01 -.893E-04 0.356E-03 0.140E-03
0.101E+03 0.649E+02 0.560E+02 -.972E+02 -.531E+02 -.435E+02 -.390E+01 -.120E+02 -.127E+02 -.875E-03 0.149E-02 0.725E-03
-----------------------------------------------------------------------------------------------
0.200E+02 0.332E+02 -.209E+02 0.185E-12 0.128E-12 -.355E-13 -.200E+02 -.332E+02 0.208E+02 -.566E-02 0.120E-01 0.465E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.71682 7.73155 8.24103 -0.042210 -0.033601 -0.038618
8.74930 9.08236 6.74239 0.035459 -0.000531 -0.018222
8.75786 10.51048 7.31141 -0.075911 -0.037403 0.035272
9.93022 10.57314 8.30556 0.049870 0.056190 -0.045187
10.89827 9.43038 7.88593 -0.011535 -0.044270 0.040587
10.24313 8.74948 6.66738 0.000050 -0.030982 -0.011014
7.96525 8.92112 5.44928 0.018677 -0.014013 -0.015283
7.64309 7.83224 11.28262 0.034802 0.018488 -0.025540
9.39750 6.42902 10.36210 -0.007719 0.036588 -0.004395
9.03081 4.77349 6.54841 0.000485 0.958497 0.674613
7.22930 3.87564 7.87092 0.055715 0.270726 -0.154605
8.96885 11.16144 6.43930 -0.016374 0.007595 -0.001513
7.79726 10.85775 7.72098 0.009972 -0.073183 -0.000465
10.41875 11.55977 8.28813 -0.054597 -0.070206 -0.015205
9.57450 10.41761 9.33353 -0.010705 -0.024792 0.043626
11.90263 9.79954 7.63894 0.002202 0.007419 0.007516
11.02215 8.71655 8.71529 0.001748 -0.005581 -0.025169
10.46749 7.67629 6.58569 0.033410 0.007998 -0.014711
10.60929 9.21581 5.73296 0.037883 0.002036 -0.022751
8.41761 9.57367 4.68113 -0.011947 0.003121 -0.022541
6.91363 9.22272 5.56181 -0.006420 -0.017682 -0.004005
7.99817 7.89033 5.06573 -0.009207 0.000448 -0.044367
5.45545 8.44481 9.25482 -0.213742 -0.100797 0.186792
2.31902 11.22729 7.52363 -0.002925 -0.015238 0.006750
7.03890 5.36044 6.47711 0.254650 -0.097094 -0.052796
7.00982 8.71049 11.08728 0.010733 -0.032524 0.001396
6.99736 6.97841 11.56383 -0.032845 -0.025011 0.053263
8.27704 8.06424 12.15797 0.006963 -0.001757 -0.001536
10.06359 6.64669 11.21473 0.030858 -0.001893 0.031194
10.02549 6.25445 9.47478 0.032516 -0.017704 0.028540
8.85616 5.49174 10.58929 0.043450 -0.077431 0.047884
9.42361 5.59264 5.92606 -0.185847 -0.042643 -0.000110
9.74883 4.55777 7.35074 0.098358 0.041637 -0.010396
8.95196 3.82095 5.98195 -0.075720 -0.919772 -0.404048
7.25774 3.01202 7.16282 0.056087 0.264654 0.040403
6.21444 4.04581 8.24607 -0.048884 0.039584 0.058617
7.90098 3.60827 8.69352 0.020008 0.108670 0.129917
6.02399 8.77185 8.54288 0.186350 -0.015185 -0.303336
8.99512 2.10954 5.95386 -0.109473 0.179012 -0.065740
8.49901 7.55364 10.13730 0.024318 -0.092405 0.079772
7.74182 5.10240 7.18283 -0.128500 -0.210967 -0.164591
-----------------------------------------------------------------------------------
total drift: 0.021039 0.002581 -0.015872
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -210.3170240355 eV
energy without entropy= -210.1685762610 energy(sigma->0) = -210.26754144
d Force = 0.7674573E-01[ 0.630E-01, 0.905E-01] d Energy = 0.7414599E-01 0.260E-02
d Force =-0.1076287E+02[-0.124E+02,-0.916E+01] d Ewald =-0.1071868E+02-0.442E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.153E+00 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 11.3200
eigenvalue spectrum of G is 85.2341 60.4913 8.9608 5.1999 2.3194 2.3194 1.5551 0.9163 0.4686 0.4686
0.4896 0.4528 0.4528 0.2354 0.2354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 1) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.8063397E-02 (-0.6067621E+00)
number of electron 102.0000024 magnetization
augmentation part 10.5319973 magnetization
free energy = -0.210325078112E+03 energy without entropy= -0.210189481440E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 2) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.5964186E+00 (-0.5531054E+00)
number of electron 102.0000020 magnetization
augmentation part 10.2144478 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0939
0.0939
free energy = -0.210921496677E+03 energy without entropy= -0.210824908451E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 3) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.6230707E+00 (-0.3006568E+00)
number of electron 102.0000021 magnetization
augmentation part 10.5075340 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2997
0.5085 0.0909
free energy = -0.210298425971E+03 energy without entropy= -0.210137633548E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 4) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.2726557E-01 (-0.4590409E-02)
number of electron 102.0000021 magnetization
augmentation part 10.5553844 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2709
0.5173 0.1979 0.0974
free energy = -0.210325691538E+03 energy without entropy= -0.210191263647E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 5) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.4531827E-02 (-0.1928324E-02)
number of electron 102.0000022 magnetization
augmentation part 10.4989124 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3551
0.6050 0.6050 0.1051 0.1051
free energy = -0.210330223365E+03 energy without entropy= -0.210173686936E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 6) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2322821E-03 (-0.3634370E-03)
number of electron 102.0000022 magnetization
augmentation part 10.5082056 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5486
1.4032 0.6482 0.4747 0.1084 0.1084
free energy = -0.210329991083E+03 energy without entropy= -0.210176628025E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 7) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2644873E-03 (-0.1867955E-03)
number of electron 102.0000022 magnetization
augmentation part 10.5135453 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6849
2.0383 0.8258 0.6113 0.4171 0.1084 0.1084
free energy = -0.210329726596E+03 energy without entropy= -0.210179769032E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 8) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1652429E-03 (-0.2944137E-04)
number of electron 102.0000022 magnetization
augmentation part 10.5163153 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7034
2.1527 0.8138 0.8138 0.1084 0.1084 0.5187 0.4077
free energy = -0.210329891839E+03 energy without entropy= -0.210181435970E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 9) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.5077624E-05 (-0.5218912E-05)
number of electron 102.0000022 magnetization
augmentation part 10.5163153 magnetization
free energy = -0.210329896917E+03 energy without entropy= -0.210181017632E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.6991 0.5201 0.7215 0.7089
(the norm of the test charge is 1.0000)
1-111.5738 2 -59.6001 3 -58.6279 4 -58.3359 5 -58.4182
6 -58.7736 7 -58.7395 8 -59.3060 9 -59.3780 10 -58.9766
11 -59.1480 12 -41.7531 13 -41.6754 14 -41.4337 15 -41.4192
16 -41.4992 17 -41.5495 18 -42.0050 19 -41.8568 20 -41.9537
21 -41.9151 22 -42.0901 23 -44.3083 24 -39.0545 25 -44.3058
26 -42.1003 27 -41.9510 28 -42.0572 29 -42.0448 30 -42.2936
31 -41.9768 32 -42.1018 33 -41.8412 34 -41.1113 35 -41.3948
36 -42.1152 37 -41.9715 38 -80.0582 39 -77.7565 40 -73.6174
41 -74.6953
E-fermi : -4.0529 XC(G=0): -1.4161 alpha+bet : -0.7126
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.3577 2.00000
2 -26.1071 2.00000
3 -26.0079 2.00000
4 -25.9778 2.00000
5 -25.9116 2.00000
6 -23.6096 2.00000
7 -23.2637 2.00000
8 -22.4178 2.00000
9 -21.1210 2.00000
10 -19.0694 2.00000
11 -18.6709 2.00000
12 -17.7364 2.00000
13 -17.6745 2.00000
14 -17.4203 2.00000
15 -16.3284 2.00000
16 -15.9539 2.00000
17 -15.2746 2.00000
18 -13.9505 2.00000
19 -13.6579 2.00000
20 -12.7473 2.00000
21 -12.5206 2.00000
22 -11.8918 2.00000
23 -11.6160 2.00000
24 -11.4784 2.00000
25 -11.2865 2.00000
26 -11.1879 2.00000
27 -11.1332 2.00000
28 -11.0170 2.00000
29 -10.5402 2.00000
30 -10.4066 2.00000
31 -9.9855 2.00000
32 -9.6927 2.00000
33 -9.4956 2.00000
34 -9.3827 2.00000
35 -9.3041 2.00000
36 -9.1516 2.00000
37 -9.0568 2.00000
38 -9.0084 2.00000
39 -8.4763 2.00000
40 -8.3751 2.00000
41 -8.1827 2.00000
42 -7.9913 2.00000
43 -7.8124 2.00000
44 -7.4688 2.00000
45 -7.3086 2.00000
46 -6.9294 2.00000
47 -6.5575 2.00000
48 -5.5491 2.00000
49 -4.1403 1.66731
50 -4.1390 1.65922
51 -4.1122 1.47848
52 -4.0776 1.20756
53 -3.6384 -0.01257
54 -1.1346 -0.00000
55 -0.6885 -0.00000
56 -0.5842 -0.00000
57 -0.3339 -0.00000
58 0.0256 -0.00000
59 0.0805 -0.00000
60 0.2476 -0.00000
61 0.2756 -0.00000
62 0.4013 -0.00000
63 0.5224 -0.00000
64 0.6880 -0.00000
65 0.7042 -0.00000
66 0.7710 -0.00000
67 0.8453 -0.00000
68 0.9625 -0.00000
69 1.0418 -0.00000
70 1.0998 -0.00000
71 1.1994 -0.00000
72 1.2423 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-25.566 -0.024 0.024 -0.035 -0.003 7.852 0.011 -0.011
-0.024 -25.524 -0.028 -0.014 0.036 0.011 7.832 0.013
0.024 -0.028 -25.484 -0.004 -0.021 -0.011 0.013 7.814
-0.035 -0.014 -0.004 -25.486 -0.017 0.017 0.007 0.002
-0.003 0.036 -0.021 -0.017 -25.566 0.001 -0.017 0.010
7.852 0.011 -0.011 0.017 0.001 2.288 -0.004 0.003
0.011 7.832 0.013 0.007 -0.017 -0.004 2.297 -0.005
-0.011 0.013 7.814 0.002 0.010 0.003 -0.005 2.305
0.017 0.007 0.002 7.815 0.008 -0.008 -0.002 -0.002
0.001 -0.017 0.010 0.008 7.852 -0.000 0.008 -0.004
0.000 -0.003 0.003 -0.001 0.001 0.006 0.003 -0.004
0.002 0.009 -0.008 0.004 -0.004 -0.010 -0.007 0.008
-0.003 0.002 0.002 -0.000 0.003 0.001 0.005 -0.003
-0.000 -0.003 0.002 -0.003 0.000 0.001 0.004 0.003
-0.003 -0.000 0.002 0.002 -0.003 0.003 0.001 -0.002
-0.005 0.002 0.003 -0.001 0.006 0.001 0.008 -0.004
-0.001 -0.005 0.004 -0.004 0.000 0.002 0.007 0.005
-0.004 -0.001 0.004 0.003 -0.006 0.004 0.002 -0.004
total augmentation occupancy for first ion, spin component: 1
2.002 -0.000 -0.000 -0.000 -0.000 0.011 -0.003 0.003 -0.001 -0.004 0.001 -0.004 0.012 -0.053 0.096 -0.006
-0.000 2.002 -0.000 0.000 0.001 -0.003 0.009 -0.003 0.001 0.002 -0.005 -0.006 -0.057 0.014 -0.051 0.035
-0.000 -0.000 2.003 0.001 -0.000 0.003 -0.003 0.015 0.006 -0.002 0.005 0.006 -0.028 0.038 0.074 0.017
-0.000 0.000 0.001 2.002 -0.000 -0.001 0.001 0.006 0.013 -0.000 -0.003 -0.002 -0.052 0.127 -0.002 0.031
-0.000 0.001 -0.000 -0.000 2.001 -0.004 0.002 -0.002 -0.000 0.006 0.003 0.004 0.032 0.028 -0.015 -0.021
0.011 -0.003 0.003 -0.001 -0.004 0.065 -0.019 0.028 -0.001 -0.016 0.001 -0.012 -0.092 -0.164 0.342 0.036
-0.003 0.009 -0.003 0.001 0.002 -0.019 0.045 -0.021 -0.001 0.003 -0.058 0.000 -0.005 0.088 -0.136 0.003
0.003 -0.003 0.015 0.006 -0.002 0.028 -0.021 0.075 0.036 -0.010 0.043 0.003 -0.124 0.261 0.308 0.041
-0.001 0.001 0.006 0.013 -0.000 -0.001 -0.001 0.036 0.073 0.007 -0.022 0.005 -0.133 0.287 0.138 0.039
-0.004 0.002 -0.002 -0.000 0.006 -0.016 0.003 -0.010 0.007 0.043 0.019 0.007 0.066 0.089 -0.157 -0.016
0.001 -0.005 0.005 -0.003 0.003 0.001 -0.058 0.043 -0.022 0.019 1.808 0.052 0.181 0.064 0.082 -0.120
-0.004 -0.006 0.006 -0.002 0.004 -0.012 0.000 0.003 0.005 0.007 0.052 0.011 0.063 0.071 -0.029 -0.020
0.012 -0.057 -0.028 -0.052 0.032 -0.092 -0.005 -0.124 -0.133 0.066 0.181 0.063 2.144 -0.494 -0.522 -0.584
-0.053 0.014 0.038 0.127 0.028 -0.164 0.088 0.261 0.287 0.089 0.064 0.071 -0.494 3.507 -0.045 0.153
0.096 -0.051 0.074 -0.002 -0.015 0.342 -0.136 0.308 0.138 -0.157 0.082 -0.029 -0.522 -0.045 3.120 0.241
-0.006 0.035 0.017 0.031 -0.021 0.036 0.003 0.041 0.039 -0.016 -0.120 -0.020 -0.584 0.153 0.241 0.184
0.031 -0.009 -0.022 -0.076 -0.017 0.043 -0.025 -0.079 -0.085 -0.027 -0.083 -0.022 0.152 -1.036 -0.024 -0.050
-0.060 0.030 -0.047 0.001 0.010 -0.107 0.040 -0.097 -0.045 0.046 -0.006 0.011 0.242 -0.025 -0.964 -0.099
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 13.24078 13.24078 13.24078
Ewald 1023.58989 3969.39078 2021.03020 52.62307 -11.97156 -373.01469
Hartree 2472.72903 5407.10809 3403.30883 127.98431 25.94969 -296.20962
E(xc) -401.41025 -401.65563 -401.46816 -0.47588 -0.22436 -0.36094
Local -4612.46816-10502.98607 -6545.12945 -188.78076 -28.80862 652.64362
n-local -115.04228 -118.56935 -113.96663 -3.76382 -2.05345 -1.94167
augment 194.89777 195.00732 194.25541 -0.01805 1.01556 1.29915
Kinetic 1419.44783 1430.60393 1424.94436 12.20626 15.89366 18.01432
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.0153843 -7.8601541 -3.7846539 -0.2248591 -0.1990781 0.4301579
in kB -2.3808993 -3.7313661 -1.7966479 -0.1067449 -0.0945062 0.2042042
external PRESSURE = -2.6363044 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
-----------------------------------------------------------------------------------------------
0.228E+03 0.164E+03 0.593E+02 -.225E+03 -.165E+03 -.635E+02 -.289E+01 0.113E+01 0.411E+01 -.295E-01 0.103E+00 0.224E-01
0.288E+01 -.564E+02 0.134E+03 -.226E+01 0.572E+02 -.135E+03 -.645E+00 -.881E+00 0.406E+00 0.117E-02 0.197E-01 -.800E-02
0.533E+02 -.254E+03 0.434E+02 -.536E+02 0.255E+03 -.424E+02 0.295E+00 -.101E+01 -.973E+00 -.433E-02 0.199E-01 0.338E-02
-.109E+03 -.215E+03 -.113E+03 0.109E+03 0.215E+03 0.113E+03 -.493E+00 -.533E+00 -.450E+00 0.104E-01 0.116E-01 0.302E-02
-.259E+03 -.474E+02 -.449E+02 0.260E+03 0.480E+02 0.453E+02 -.545E+00 -.560E+00 -.427E+00 0.194E-01 0.121E-01 0.313E-02
-.209E+03 0.351E+02 0.156E+03 0.209E+03 -.352E+02 -.156E+03 -.790E+00 0.703E-01 -.451E+00 0.210E-01 0.115E-01 -.182E-02
0.908E+02 -.400E+02 0.257E+03 -.912E+02 0.403E+02 -.257E+03 0.473E+00 -.396E+00 0.497E+00 -.142E-01 0.147E-01 -.139E-01
0.102E+03 -.380E+02 -.268E+03 -.104E+03 0.387E+02 0.271E+03 0.211E+01 -.720E+00 -.302E+01 -.126E-01 0.118E-01 0.159E-01
-.166E+03 0.160E+03 -.158E+03 0.168E+03 -.163E+03 0.159E+03 -.204E+01 0.280E+01 -.105E+01 0.138E-01 -.159E-02 0.124E-01
-.146E+03 0.849E+02 0.128E+03 0.149E+03 -.883E+02 -.131E+03 -.374E+01 0.428E+01 0.389E+01 0.501E-02 0.515E-01 0.133E-01
0.126E+03 0.187E+03 -.715E+02 -.127E+03 -.192E+03 0.726E+02 0.141E+01 0.535E+01 -.118E+01 -.326E-01 0.108E-01 0.280E-01
-.772E+01 -.816E+02 0.621E+02 0.867E+01 0.848E+02 -.662E+02 -.972E+00 -.323E+01 0.415E+01 -.722E-03 0.273E-02 -.348E-03
0.631E+02 -.724E+02 -.164E+02 -.680E+02 0.742E+02 0.185E+02 0.489E+01 -.184E+01 -.206E+01 -.489E-02 0.368E-02 0.423E-03
-.456E+02 -.871E+02 -.132E+02 0.481E+02 0.921E+02 0.132E+02 -.247E+01 -.500E+01 0.328E-01 0.245E-02 0.667E-03 0.356E-03
-.328E+01 -.377E+02 -.823E+02 0.154E+01 0.370E+02 0.875E+02 0.175E+01 0.734E+00 -.518E+01 0.147E-02 0.291E-02 0.447E-03
-.962E+02 -.303E+02 0.104E+02 0.101E+03 0.322E+02 -.116E+02 -.511E+01 -.187E+01 0.121E+01 0.573E-02 0.249E-02 0.467E-03
-.630E+02 0.269E+02 -.561E+02 0.637E+02 -.305E+02 0.603E+02 -.690E+00 0.352E+01 -.418E+01 0.478E-02 0.311E-02 0.378E-03
-.592E+02 0.612E+02 0.338E+02 0.604E+02 -.665E+02 -.343E+02 -.121E+01 0.535E+01 0.453E+00 0.474E-02 0.309E-02 -.520E-03
-.591E+02 -.265E+02 0.839E+02 0.610E+02 0.287E+02 -.884E+02 -.184E+01 -.222E+01 0.454E+01 0.394E-02 0.277E-02 -.107E-02
-.115E+02 -.444E+02 0.871E+02 0.136E+02 0.475E+02 -.909E+02 -.215E+01 -.318E+01 0.379E+01 -.164E-02 0.284E-02 -.199E-02
0.805E+02 -.301E+02 0.436E+02 -.858E+02 0.316E+02 -.431E+02 0.533E+01 -.156E+01 -.500E+00 -.639E-02 0.439E-02 -.105E-02
0.121E+02 0.475E+02 0.748E+02 -.119E+02 -.525E+02 -.769E+02 -.146E+00 0.508E+01 0.201E+01 -.230E-02 0.350E-02 -.310E-02
0.108E+03 0.127E+02 -.762E+02 -.113E+03 -.153E+02 0.821E+02 0.493E+01 0.255E+01 -.589E+01 -.962E-02 0.606E-02 0.645E-04
0.102E+02 -.907E+01 0.190E+01 -.102E+02 0.907E+01 -.190E+01 -.725E-02 -.935E-02 0.392E-02 -.966E-03 0.149E-03 0.202E-03
0.789E+02 -.279E+00 0.764E+02 -.836E+02 0.213E+01 -.814E+02 0.499E+01 -.195E+01 0.483E+01 -.758E-02 0.446E-02 -.128E-02
0.529E+02 -.601E+02 -.458E+02 -.561E+02 0.646E+02 0.449E+02 0.322E+01 -.450E+01 0.909E+00 -.407E-02 0.377E-02 0.156E-02
0.561E+02 0.473E+02 -.612E+02 -.592E+02 -.514E+02 0.627E+02 0.316E+01 0.412E+01 -.142E+01 -.330E-02 0.137E-02 0.263E-02
-.240E+02 -.211E+02 -.902E+02 0.272E+02 0.223E+02 0.946E+02 -.309E+01 -.119E+01 -.437E+01 -.737E-03 0.216E-02 0.246E-02
-.651E+02 0.949E+01 -.749E+02 0.685E+02 -.846E+01 0.791E+02 -.335E+01 -.104E+01 -.422E+01 0.288E-02 0.953E-03 0.240E-02
-.741E+02 0.389E+02 0.125E+02 0.774E+02 -.399E+02 -.169E+02 -.326E+01 0.965E+00 0.439E+01 0.429E-02 0.123E-02 0.225E-02
0.750E+01 0.800E+02 -.475E+02 -.100E+02 -.846E+02 0.487E+02 0.261E+01 0.461E+01 -.113E+01 0.708E-03 -.775E-03 0.346E-02
-.452E+02 -.147E+02 0.651E+02 0.471E+02 0.186E+02 -.683E+02 -.212E+01 -.400E+01 0.322E+01 0.293E-02 0.953E-02 -.127E-02
-.730E+02 0.350E+02 -.295E+02 0.769E+02 -.362E+02 0.335E+02 -.375E+01 0.125E+01 -.402E+01 0.551E-02 0.883E-02 0.718E-02
-.158E+02 0.403E+02 0.538E+02 0.155E+02 -.459E+02 -.569E+02 0.216E+00 0.450E+01 0.260E+01 -.129E-02 0.296E-01 0.621E-03
0.293E+02 0.721E+02 0.254E+02 -.290E+02 -.762E+02 -.288E+02 -.252E+00 0.436E+01 0.340E+01 -.172E-01 0.372E-02 0.106E-01
0.814E+02 0.249E+02 -.286E+02 -.867E+02 -.241E+02 0.306E+02 0.524E+01 -.744E+00 -.197E+01 -.738E-02 0.180E-03 0.359E-02
-.202E+02 0.530E+02 -.625E+02 0.237E+02 -.544E+02 0.669E+02 -.346E+01 0.155E+01 -.424E+01 -.378E-02 0.760E-03 0.899E-02
0.426E+03 -.210E+03 -.295E+02 -.422E+03 0.236E+03 0.311E+01 -.326E+01 -.263E+02 0.264E+02 -.566E-01 0.500E-01 -.432E-02
-.558E+02 0.191E+03 0.106E+03 0.570E+02 -.196E+03 -.107E+03 -.129E+01 0.518E+01 0.601E+00 -.304E-02 -.191E-01 0.106E-01
-.816E+02 -.270E+02 -.223E+03 0.887E+02 0.422E+02 0.214E+03 -.705E+01 -.153E+02 0.899E+01 0.514E-02 0.163E-01 0.190E-01
0.101E+03 0.636E+02 0.565E+02 -.971E+02 -.519E+02 -.441E+02 -.393E+01 -.119E+02 -.125E+02 -.269E-01 0.195E-01 0.112E-01
-----------------------------------------------------------------------------------------------
0.201E+02 0.321E+02 -.213E+02 -.156E-12 -.426E-13 -.497E-13 -.199E+02 -.325E+02 0.212E+02 -.136E+00 0.436E+00 0.152E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.71567 7.73103 8.24034 -0.025833 -0.042889 -0.018363
8.75024 9.08298 6.74308 -0.020131 -0.013783 -0.036639
8.75723 10.51017 7.31140 -0.015997 0.003776 0.010392
9.93148 10.57460 8.30485 -0.040723 -0.054922 0.018233
10.89797 9.43001 7.88679 0.009561 -0.002144 -0.017822
10.24186 8.74943 6.66756 0.058319 -0.021550 -0.017961
7.96530 8.92097 5.44964 0.025563 0.013822 -0.016568
7.64465 7.83265 11.28222 -0.050518 -0.004697 0.002353
9.39683 6.43075 10.36088 0.019080 -0.043398 0.085544
9.03135 4.76855 6.54714 -0.051679 0.974504 0.756083
7.22931 3.87577 7.86975 0.009471 0.206115 -0.084622
8.96920 11.16217 6.43882 -0.028388 -0.009979 0.019719
7.79755 10.85778 7.72101 -0.007598 -0.070510 0.006369
10.41846 11.55886 8.28831 -0.015658 0.004045 -0.021475
9.57421 10.41731 9.33399 0.009040 -0.009060 -0.003839
11.90276 9.79970 7.63890 -0.015699 -0.006281 0.011619
11.02206 8.71683 8.71503 0.001726 -0.025979 0.003847
10.46722 7.67620 6.58606 0.026424 0.013283 -0.015860
10.60923 9.21603 5.73268 0.030674 -0.007779 -0.001868
8.41792 9.57406 4.68092 -0.021723 -0.011480 -0.007388
6.91324 9.22273 5.56169 0.006933 -0.020763 -0.001548
7.99807 7.89036 5.06600 -0.007335 -0.004051 -0.043711
5.45260 8.44558 9.25792 -0.008253 0.016392 -0.068527
2.31896 11.22740 7.52359 -0.002943 -0.014520 0.006397
7.03844 5.36046 6.47892 0.221688 -0.089347 -0.119419
7.00947 8.71080 11.08753 0.033016 -0.050645 -0.000305
6.99713 6.97805 11.56396 -0.004981 0.007198 0.043913
8.27682 8.06414 12.15793 0.022959 0.005070 0.020856
10.06387 6.64681 11.21513 0.009917 -0.009844 -0.000167
10.02541 6.25464 9.47485 0.034231 -0.010521 0.011147
8.85557 5.49167 10.58935 0.064340 -0.041326 0.036255
9.42274 5.58397 5.92202 -0.171720 -0.020502 -0.042688
9.74864 4.55506 7.35036 0.104800 0.047062 -0.001005
8.95646 3.80680 5.98883 -0.077882 -0.998045 -0.449063
7.25596 3.00983 7.16558 0.053550 0.248224 0.027272
6.21406 4.04661 8.24639 -0.021706 0.047621 0.042983
7.90031 3.60847 8.69356 0.016536 0.115061 0.119101
6.02540 8.77541 8.54108 -0.033172 -0.117666 -0.040389
8.99667 2.14075 5.95100 -0.104075 0.203854 -0.076352
8.49949 7.55342 10.13897 0.006524 -0.040875 -0.004629
7.74236 5.09503 7.17791 -0.038338 -0.163470 -0.131874
-----------------------------------------------------------------------------------
total drift: 0.028321 -0.001289 -0.009819
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -210.3298969165 eV
energy without entropy= -210.1810176321 energy(sigma->0) = -210.28027049
d Force = 0.1318651E-01[ 0.116E-01, 0.148E-01] d Energy = 0.1287288E-01 0.314E-03
d Force =-0.3260510E+01[-0.335E+01,-0.317E+01] d Ewald =-0.3259970E+01-0.540E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.153E+00 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 12.1594
eigenvalue spectrum of G is 84.4522 58.9184 20.4366 5.5689 5.3968 1.8928 1.8928 1.1738 0.5000 0.5000
0.4781 0.4781 0.0879 0.3071 0.3071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 1) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.1657202E-01 (-0.4008830E+01)
number of electron 102.0000007 magnetization
augmentation part 10.5574532 magnetization
free energy = -0.210346463854E+03 energy without entropy= -0.210264729086E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 2) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.2221403E+01 (-0.2730829E+01)
number of electron 102.0000015 magnetization
augmentation part 10.0337278 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1482
0.1482
free energy = -0.212567867032E+03 energy without entropy= -0.212435434866E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 3) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2244249E+01 (-0.1244768E+01)
number of electron 102.0000011 magnetization
augmentation part 10.4843414 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3276
0.5163 0.1389
free energy = -0.210323617721E+03 energy without entropy= -0.210176578721E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 4) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.3131537E+00 (-0.2150663E+00)
number of electron 102.0000013 magnetization
augmentation part 10.7416737 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3044
0.6562 0.1286 0.1286
free energy = -0.210636771468E+03 energy without entropy= -0.210698073499E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 5) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2455801E+00 (-0.1661137E+00)
number of electron 102.0000010 magnetization
augmentation part 10.4630777 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3313
0.5477 0.5477 0.1150 0.1150
free energy = -0.210391191368E+03 energy without entropy= -0.210242963037E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 6) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1088539E-02 (-0.2861578E-02)
number of electron 102.0000011 magnetization
augmentation part 10.4787597 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5525
1.0491 1.0491 0.4319 0.1162 0.1162
free energy = -0.210390102829E+03 energy without entropy= -0.210236142758E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 7) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1271905E-01 (-0.8358686E-02)
number of electron 102.0000010 magnetization
augmentation part 10.5103984 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6489
1.7185 0.7643 0.7643 0.4140 0.1162 0.1162
free energy = -0.210377383780E+03 energy without entropy= -0.210229481360E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 8) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2199478E-02 (-0.4091587E-03)
number of electron 102.0000011 magnetization
augmentation part 10.5223641 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7159
2.1563 0.8322 0.8322 0.5479 0.4103 0.1162 0.1162
free energy = -0.210379583258E+03 energy without entropy= -0.210235116697E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 9) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.9809631E-04 (-0.8522668E-04)
number of electron 102.0000011 magnetization
augmentation part 10.5155739 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7358
2.0856 0.9396 0.8807 0.8807 0.1162 0.1162 0.4123 0.4553
free energy = -0.210379681354E+03 energy without entropy= -0.210232069331E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 10) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.9217664E-04 (-0.3467522E-04)
number of electron 102.0000011 magnetization
augmentation part 10.5113003 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8255
2.3298 1.2174 1.1212 0.8339 0.8339 0.1162 0.1162 0.4058 0.4548
free energy = -0.210379773531E+03 energy without entropy= -0.210231112468E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 11) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1203211E-03 (-0.2385268E-04)
number of electron 102.0000011 magnetization
augmentation part 10.5160839 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8305
2.4652 1.2394 1.2394 0.8238 0.8238 0.1162 0.1162 0.6194 0.4033 0.4583
free energy = -0.210379893852E+03 energy without entropy= -0.210232587274E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 12) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.1682602E-04 (-0.1443622E-04)
number of electron 102.0000011 magnetization
augmentation part 10.5120930 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8448
2.4341 1.5519 1.2117 0.8214 0.8214 0.8972 0.1162 0.1162 0.4014 0.4604
0.4604
free energy = -0.210379910678E+03 energy without entropy= -0.210231208198E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 13) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.6580051E-04 (-0.1313948E-05)
number of electron 102.0000011 magnetization
augmentation part 10.5116315 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9169
2.4218 2.4218 1.1103 1.1103 0.7946 0.7946 0.8188 0.1162 0.1162 0.4015
0.4481 0.4481
free energy = -0.210379976478E+03 energy without entropy= -0.210231212666E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 14) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.6443072E-04 (-0.5470582E-05)
number of electron 102.0000011 magnetization
augmentation part 10.5138441 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9191
2.7739 2.3086 1.1962 1.1962 0.8045 0.8045 0.8715 0.1162 0.1162 0.4578
0.4578 0.4054 0.4390
free energy = -0.210380040909E+03 energy without entropy= -0.210232049677E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 15) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.4586490E-04 (-0.8883916E-06)
number of electron 102.0000011 magnetization
augmentation part 10.5132341 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9832
3.2673 2.3721 1.6659 1.0366 1.0366 0.8089 0.8089 0.1162 0.1162 0.7570
0.4772 0.4772 0.4036 0.4203
free energy = -0.210380086774E+03 energy without entropy= -0.210231846552E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 16) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.4946350E-04 (-0.7612827E-06)
number of electron 102.0000011 magnetization
augmentation part 10.5126443 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0286
3.8615 2.5521 1.4428 1.4428 0.8115 0.8115 0.8728 0.8728 0.1162 0.1162
0.7678 0.4707 0.4707 0.4033 0.4163
free energy = -0.210380136237E+03 energy without entropy= -0.210231694520E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 17) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.2823020E-04 (-0.6174648E-06)
number of electron 102.0000011 magnetization
augmentation part 10.5132722 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1215
4.7554 2.5807 2.1471 1.2764 1.2764 0.1162 0.1162 0.8166 0.8166 0.8191
0.8191 0.6431 0.4837 0.4594 0.4026 0.4149
free energy = -0.210380164468E+03 energy without entropy= -0.210231963405E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 18) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.2109034E-04 (-0.3111494E-06)
number of electron 102.0000011 magnetization
augmentation part 10.5130429 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2067
5.8512 2.7033 2.2936 1.3928 1.3928 0.1162 0.1162 0.8152 0.8152 0.9306
0.9306 0.7080 0.6906 0.4786 0.4610 0.4027 0.4151
free energy = -0.210380185558E+03 energy without entropy= -0.210231872401E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 19) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.1280430E-04 (-0.1026746E-06)
number of electron 102.0000011 magnetization
augmentation part 10.5129066 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2757
6.3715 2.7874 2.5494 1.5891 1.5891 0.1162 0.1162 1.0964 1.0964 0.8180
0.8180 0.7599 0.7599 0.7377 0.4778 0.4617 0.4028 0.4149
free energy = -0.210380198362E+03 energy without entropy= -0.210231827207E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 20) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.8198936E-05 (-0.6875776E-07)
number of electron 102.0000011 magnetization
augmentation part 10.5129066 magnetization
free energy = -0.210380206561E+03 energy without entropy= -0.210231884087E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.6991 0.5201 0.7215 0.7089
(the norm of the test charge is 1.0000)
1-111.5119 2 -59.5537 3 -58.6032 4 -58.3198 5 -58.4008
6 -58.7497 7 -58.7154 8 -59.2808 9 -59.3590 10 -59.0650
11 -59.1455 12 -41.7380 13 -41.6468 14 -41.3948 15 -41.4156
16 -41.4847 17 -41.5199 18 -41.9881 19 -41.8405 20 -41.9376
21 -41.8856 22 -42.0591 23 -44.2517 24 -39.0945 25 -44.3399
26 -42.0889 27 -41.9477 28 -42.0216 29 -42.0477 30 -42.2548
31 -41.9789 32 -42.1652 33 -41.8946 34 -41.1371 35 -41.4143
36 -42.1181 37 -41.9646 38 -80.0079 39 -77.7967 40 -73.5856
41 -74.7428
E-fermi : -4.0757 XC(G=0): -1.4150 alpha+bet : -0.7126
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.2954 2.00000
2 -26.0452 2.00000
3 -25.9457 2.00000
4 -25.9154 2.00000
5 -25.8519 2.00000
6 -23.5548 2.00000
7 -23.3522 2.00000
8 -22.3807 2.00000
9 -21.0944 2.00000
10 -19.2439 2.00000
11 -18.6475 2.00000
12 -17.7120 2.00000
13 -17.6525 2.00000
14 -17.4595 2.00000
15 -16.3028 2.00000
16 -15.9629 2.00000
17 -15.2554 2.00000
18 -13.9261 2.00000
19 -13.6262 2.00000
20 -12.7211 2.00000
21 -12.5725 2.00000
22 -11.8663 2.00000
23 -11.5822 2.00000
24 -11.4509 2.00000
25 -11.2884 2.00000
26 -11.1602 2.00000
27 -11.1392 2.00000
28 -11.0918 2.00000
29 -10.5213 2.00000
30 -10.3794 2.00000
31 -9.9619 2.00000
32 -9.6828 2.00000
33 -9.4911 2.00000
34 -9.3661 2.00000
35 -9.3309 2.00000
36 -9.1549 2.00000
37 -9.0638 2.00000
38 -9.0188 2.00000
39 -8.4485 2.00000
40 -8.3542 2.00000
41 -8.1666 2.00000
42 -7.9619 2.00000
43 -7.7769 2.00000
44 -7.4480 2.00000
45 -7.2868 2.00000
46 -6.8987 2.00000
47 -6.5504 2.00000
48 -5.5431 2.00000
49 -4.1721 1.71982
50 -4.1702 1.70899
51 -4.1209 1.37150
52 -4.1001 1.20509
53 -3.6157 -0.00540
54 -1.1136 -0.00000
55 -0.6744 -0.00000
56 -0.5789 -0.00000
57 -0.3226 -0.00000
58 0.0342 -0.00000
59 0.0866 -0.00000
60 0.2518 -0.00000
61 0.2799 -0.00000
62 0.4081 -0.00000
63 0.5331 -0.00000
64 0.6886 -0.00000
65 0.7137 -0.00000
66 0.7738 -0.00000
67 0.8459 -0.00000
68 0.9711 -0.00000
69 1.0441 -0.00000
70 1.1019 -0.00000
71 1.2038 -0.00000
72 1.2415 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-25.515 -0.024 0.023 -0.034 -0.003 7.825 0.011 -0.011
-0.024 -25.474 -0.027 -0.013 0.036 0.011 7.805 0.012
0.023 -0.027 -25.435 -0.003 -0.020 -0.011 0.012 7.787
-0.034 -0.013 -0.003 -25.437 -0.017 0.016 0.007 0.002
-0.003 0.036 -0.020 -0.017 -25.516 0.001 -0.017 0.010
7.825 0.011 -0.011 0.016 0.001 2.300 -0.004 0.003
0.011 7.805 0.012 0.007 -0.017 -0.004 2.309 -0.005
-0.011 0.012 7.787 0.002 0.010 0.003 -0.005 2.317
0.016 0.007 0.002 7.788 0.008 -0.008 -0.002 -0.002
0.001 -0.017 0.010 0.008 7.825 -0.000 0.008 -0.004
0.000 -0.003 0.003 -0.001 0.001 0.006 0.003 -0.004
0.002 0.009 -0.008 0.004 -0.004 -0.009 -0.007 0.008
-0.003 0.002 0.001 -0.000 0.003 0.001 0.004 -0.003
-0.000 -0.002 0.003 -0.003 0.000 0.001 0.004 0.003
-0.002 -0.000 0.002 0.002 -0.003 0.002 0.001 -0.002
-0.005 0.003 0.002 -0.001 0.004 0.001 0.008 -0.004
-0.001 -0.004 0.004 -0.003 0.000 0.002 0.007 0.005
-0.003 -0.001 0.004 0.003 -0.005 0.004 0.002 -0.004
total augmentation occupancy for first ion, spin component: 1
2.002 -0.000 -0.000 -0.000 -0.000 0.011 -0.003 0.003 -0.001 -0.004 0.001 -0.004 0.009 -0.053 0.090 -0.004
-0.000 2.002 -0.000 0.000 0.001 -0.003 0.009 -0.003 0.001 0.002 -0.005 -0.006 -0.059 0.009 -0.051 0.036
-0.000 -0.000 2.003 0.001 -0.000 0.003 -0.003 0.015 0.006 -0.002 0.005 0.006 -0.025 0.035 0.075 0.015
-0.000 0.000 0.001 2.002 -0.000 -0.001 0.001 0.006 0.013 -0.000 -0.003 -0.002 -0.052 0.124 -0.004 0.030
-0.000 0.001 -0.000 -0.000 2.001 -0.004 0.002 -0.002 -0.000 0.006 0.002 0.004 0.036 0.028 -0.017 -0.023
0.011 -0.003 0.003 -0.001 -0.004 0.065 -0.019 0.028 -0.001 -0.016 0.001 -0.012 -0.093 -0.164 0.342 0.036
-0.003 0.009 -0.003 0.001 0.002 -0.019 0.045 -0.021 -0.001 0.003 -0.057 0.000 -0.003 0.089 -0.136 0.003
0.003 -0.003 0.015 0.006 -0.002 0.028 -0.021 0.074 0.036 -0.009 0.042 0.003 -0.125 0.260 0.306 0.041
-0.001 0.001 0.006 0.013 -0.000 -0.001 -0.001 0.036 0.073 0.007 -0.022 0.005 -0.133 0.288 0.138 0.038
-0.004 0.002 -0.002 -0.000 0.006 -0.016 0.003 -0.009 0.007 0.043 0.018 0.007 0.064 0.088 -0.154 -0.015
0.001 -0.005 0.005 -0.003 0.002 0.001 -0.057 0.042 -0.022 0.018 1.811 0.051 0.171 0.061 0.080 -0.117
-0.004 -0.006 0.006 -0.002 0.004 -0.012 0.000 0.003 0.005 0.007 0.051 0.011 0.064 0.072 -0.028 -0.020
0.009 -0.059 -0.025 -0.052 0.036 -0.093 -0.003 -0.125 -0.133 0.064 0.171 0.064 2.145 -0.486 -0.522 -0.583
-0.053 0.009 0.035 0.124 0.028 -0.164 0.089 0.260 0.288 0.088 0.061 0.072 -0.486 3.499 -0.041 0.151
0.090 -0.051 0.075 -0.004 -0.017 0.342 -0.136 0.306 0.138 -0.154 0.080 -0.028 -0.522 -0.041 3.110 0.242
-0.004 0.036 0.015 0.030 -0.023 0.036 0.003 0.041 0.038 -0.015 -0.117 -0.020 -0.583 0.151 0.242 0.184
0.031 -0.006 -0.020 -0.075 -0.017 0.043 -0.026 -0.078 -0.086 -0.026 -0.082 -0.022 0.151 -1.034 -0.025 -0.050
-0.056 0.030 -0.047 0.003 0.011 -0.107 0.040 -0.097 -0.045 0.045 -0.005 0.010 0.242 -0.026 -0.960 -0.099
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 13.24078 13.24078 13.24078
Ewald 1026.62822 3969.06322 2027.03184 48.20871 -2.34840 -378.47730
Hartree 2479.50574 5399.93028 3411.34771 124.30368 34.48873 -299.97480
E(xc) -401.47167 -401.69680 -401.53379 -0.47691 -0.22671 -0.36759
Local -4623.88741-10492.99926 -6560.45762 -180.85623 -46.48732 661.59498
n-local -115.25577 -117.88568 -114.13935 -3.75971 -1.75819 -1.92089
augment 195.00771 194.67092 194.35154 0.00292 0.89924 1.30272
Kinetic 1420.91665 1427.97452 1426.31173 12.39755 15.32714 18.27994
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.3157502 -7.7020202 -3.8471737 -0.1799867 -0.1055070 0.4370637
in kB -2.5234887 -3.6562969 -1.8263272 -0.0854432 -0.0500862 0.2074825
external PRESSURE = -2.6687043 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
-----------------------------------------------------------------------------------------------
0.229E+03 0.165E+03 0.603E+02 -.226E+03 -.167E+03 -.646E+02 -.272E+01 0.158E+01 0.426E+01 -.671E-03 0.132E-02 0.246E-03
0.295E+01 -.562E+02 0.134E+03 -.235E+01 0.570E+02 -.134E+03 -.593E+00 -.827E+00 0.333E+00 -.104E-03 0.310E-03 0.601E-04
0.532E+02 -.254E+03 0.435E+02 -.535E+02 0.255E+03 -.426E+02 0.281E+00 -.997E+00 -.944E+00 -.161E-03 0.939E-04 0.399E-04
-.109E+03 -.215E+03 -.113E+03 0.109E+03 0.215E+03 0.113E+03 -.434E+00 -.443E+00 -.482E+00 -.473E-04 0.638E-04 0.154E-04
-.259E+03 -.474E+02 -.449E+02 0.260E+03 0.480E+02 0.453E+02 -.530E+00 -.586E+00 -.401E+00 -.257E-04 0.234E-03 0.292E-04
-.208E+03 0.352E+02 0.156E+03 0.209E+03 -.353E+02 -.155E+03 -.766E+00 0.638E-01 -.440E+00 -.565E-04 0.330E-03 0.117E-03
0.907E+02 -.400E+02 0.256E+03 -.911E+02 0.404E+02 -.257E+03 0.432E+00 -.431E+00 0.460E+00 -.149E-03 0.393E-03 0.169E-03
0.102E+03 -.379E+02 -.268E+03 -.104E+03 0.386E+02 0.271E+03 0.216E+01 -.709E+00 -.298E+01 -.168E-03 0.183E-03 -.578E-04
-.166E+03 0.160E+03 -.158E+03 0.168E+03 -.163E+03 0.159E+03 -.200E+01 0.279E+01 -.114E+01 0.418E-04 0.875E-04 0.224E-04
-.147E+03 0.821E+02 0.127E+03 0.150E+03 -.852E+02 -.130E+03 -.377E+01 0.429E+01 0.388E+01 0.522E-04 0.782E-03 0.333E-03
0.128E+03 0.187E+03 -.735E+02 -.129E+03 -.193E+03 0.747E+02 0.149E+01 0.538E+01 -.114E+01 -.453E-03 0.245E-03 0.528E-03
-.772E+01 -.817E+02 0.620E+02 0.867E+01 0.849E+02 -.662E+02 -.970E+00 -.323E+01 0.415E+01 -.320E-04 -.155E-05 0.245E-05
0.630E+02 -.724E+02 -.164E+02 -.679E+02 0.742E+02 0.185E+02 0.488E+01 -.183E+01 -.206E+01 -.807E-04 0.214E-04 0.914E-05
-.456E+02 -.870E+02 -.132E+02 0.480E+02 0.919E+02 0.131E+02 -.245E+01 -.496E+01 0.357E-01 0.774E-06 -.115E-04 0.506E-05
-.327E+01 -.378E+02 -.824E+02 0.150E+01 0.370E+02 0.876E+02 0.176E+01 0.730E+00 -.521E+01 -.200E-04 0.300E-04 -.126E-04
-.962E+02 -.303E+02 0.104E+02 0.101E+03 0.322E+02 -.116E+02 -.511E+01 -.186E+01 0.121E+01 0.950E-05 0.593E-04 0.400E-05
-.630E+02 0.269E+02 -.560E+02 0.637E+02 -.304E+02 0.602E+02 -.686E+00 0.350E+01 -.416E+01 -.614E-05 0.643E-04 -.691E-07
-.590E+02 0.612E+02 0.337E+02 0.603E+02 -.666E+02 -.342E+02 -.121E+01 0.535E+01 0.450E+00 -.973E-05 0.968E-04 0.427E-04
-.591E+02 -.265E+02 0.839E+02 0.610E+02 0.288E+02 -.885E+02 -.184E+01 -.222E+01 0.455E+01 -.702E-05 0.884E-04 0.304E-04
-.115E+02 -.444E+02 0.871E+02 0.136E+02 0.476E+02 -.910E+02 -.215E+01 -.318E+01 0.380E+01 -.322E-04 0.884E-04 0.417E-04
0.804E+02 -.300E+02 0.436E+02 -.857E+02 0.316E+02 -.431E+02 0.532E+01 -.155E+01 -.498E+00 -.494E-04 0.104E-03 0.471E-04
0.121E+02 0.474E+02 0.747E+02 -.120E+02 -.524E+02 -.767E+02 -.141E+00 0.506E+01 0.200E+01 -.303E-04 0.121E-03 0.558E-04
0.108E+03 0.125E+02 -.760E+02 -.113E+03 -.150E+02 0.818E+02 0.492E+01 0.253E+01 -.586E+01 -.562E-04 0.882E-04 -.278E-04
0.102E+02 -.908E+01 0.191E+01 -.102E+02 0.908E+01 -.191E+01 -.774E-02 -.881E-02 0.380E-02 0.499E-04 0.292E-04 -.192E-04
0.786E+02 -.988E+00 0.766E+02 -.834E+02 0.291E+01 -.816E+02 0.497E+01 -.200E+01 0.485E+01 -.962E-04 0.104E-03 0.357E-04
0.529E+02 -.602E+02 -.458E+02 -.561E+02 0.647E+02 0.448E+02 0.323E+01 -.452E+01 0.914E+00 -.478E-04 0.603E-04 -.432E-04
0.561E+02 0.474E+02 -.612E+02 -.593E+02 -.516E+02 0.627E+02 0.316E+01 0.414E+01 -.143E+01 -.457E-04 0.289E-04 -.290E-04
-.240E+02 -.210E+02 -.901E+02 0.271E+02 0.222E+02 0.944E+02 -.307E+01 -.118E+01 -.434E+01 -.143E-04 0.466E-04 -.338E-04
-.652E+02 0.945E+01 -.749E+02 0.686E+02 -.840E+01 0.792E+02 -.337E+01 -.105E+01 -.424E+01 0.102E-04 0.274E-04 -.219E-04
-.740E+02 0.388E+02 0.125E+02 0.772E+02 -.397E+02 -.167E+02 -.323E+01 0.950E+00 0.436E+01 0.950E-05 0.429E-04 0.278E-04
0.753E+01 0.800E+02 -.475E+02 -.101E+02 -.847E+02 0.486E+02 0.262E+01 0.463E+01 -.112E+01 -.347E-05 0.268E-04 0.613E-05
-.448E+02 -.149E+02 0.658E+02 0.467E+02 0.188E+02 -.692E+02 -.210E+01 -.396E+01 0.331E+01 0.225E-04 0.162E-03 0.174E-04
-.734E+02 0.341E+02 -.299E+02 0.772E+02 -.352E+02 0.340E+02 -.378E+01 0.120E+01 -.403E+01 0.781E-04 0.121E-03 0.144E-03
-.162E+02 0.353E+02 0.510E+02 0.159E+02 -.406E+02 -.539E+02 0.170E+00 0.405E+01 0.233E+01 -.703E-05 0.349E-03 0.137E-04
0.299E+02 0.730E+02 0.248E+02 -.296E+02 -.772E+02 -.282E+02 -.242E+00 0.443E+01 0.340E+01 -.218E-03 0.648E-04 0.171E-03
0.815E+02 0.248E+02 -.288E+02 -.868E+02 -.240E+02 0.309E+02 0.524E+01 -.743E+00 -.199E+01 -.514E-04 0.258E-04 0.644E-04
-.200E+02 0.530E+02 -.629E+02 0.234E+02 -.544E+02 0.673E+02 -.343E+01 0.155E+01 -.424E+01 -.765E-04 0.454E-04 0.113E-03
0.424E+03 -.211E+03 -.299E+02 -.421E+03 0.237E+03 0.363E+01 -.343E+01 -.262E+02 0.263E+02 -.458E-03 0.619E-03 -.791E-04
-.583E+02 0.202E+03 0.112E+03 0.596E+02 -.209E+03 -.113E+03 -.136E+01 0.699E+01 0.777E+00 0.366E-04 -.618E-03 -.500E-04
-.821E+02 -.275E+02 -.223E+03 0.891E+02 0.427E+02 0.214E+03 -.702E+01 -.153E+02 0.915E+01 -.421E-04 0.239E-03 -.341E-04
0.102E+03 0.603E+02 0.565E+02 -.977E+02 -.484E+02 -.444E+02 -.380E+01 -.120E+02 -.124E+02 -.411E-03 0.464E-03 0.466E-03
-----------------------------------------------------------------------------------------------
0.196E+02 0.306E+02 -.214E+02 -.142E-12 0.568E-13 -.142E-13 -.196E+02 -.306E+02 0.214E+02 -.332E-02 0.663E-02 0.245E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.71220 7.72917 8.24024 -0.070725 -0.012928 -0.037862
8.74968 9.08370 6.74344 0.009528 -0.009594 -0.031562
8.75783 10.51116 7.31087 -0.052104 -0.019812 0.038793
9.93065 10.57313 8.30546 0.026838 0.072778 -0.033810
10.89764 9.43068 7.88650 0.019654 -0.058331 0.015944
10.24200 8.74938 6.66734 0.026112 -0.012184 0.009256
7.96613 8.92212 5.45002 -0.018414 -0.033213 -0.022467
7.64356 7.83291 11.28270 0.062046 0.012513 0.020234
9.39651 6.43096 10.36296 0.039530 -0.000275 -0.069335
9.03116 4.75586 6.54951 -0.113051 1.151784 0.921661
7.22763 3.87642 7.86843 -0.025775 0.073340 0.109973
8.96927 11.16333 6.43913 -0.018977 0.002581 0.006715
7.79756 10.85794 7.72129 0.006068 -0.071984 -0.000080
10.41919 11.55990 8.28847 -0.052964 -0.073160 -0.014421
9.57428 10.41743 9.33348 -0.009215 -0.022414 0.035215
11.90265 9.79962 7.63899 -0.014060 0.001078 0.011439
11.02192 8.71654 8.71551 -0.000770 -0.004145 -0.023994
10.46655 7.67621 6.58642 0.029954 0.003314 -0.014947
10.60944 9.21556 5.73325 0.039444 0.000908 -0.024616
8.41760 9.57406 4.68069 -0.009501 0.003781 -0.020314
6.91306 9.22280 5.56170 0.024323 -0.022901 -0.003280
7.99817 7.89034 5.06623 -0.005827 0.024990 -0.032560
5.44963 8.45100 9.25950 0.026888 0.031987 -0.106738
2.31874 11.22769 7.52350 -0.003380 -0.013806 0.006366
7.04423 5.35332 6.47165 0.206573 -0.077749 -0.114582
7.01009 8.71037 11.08851 -0.000257 -0.014238 -0.007766
6.99811 6.97884 11.56428 -0.033774 -0.028421 0.049888
8.27720 8.06447 12.15955 -0.006965 -0.005215 -0.016902
10.06343 6.64678 11.21452 0.043776 0.002872 0.052873
10.02548 6.25537 9.47405 -0.000613 -0.004353 0.072601
8.85588 5.49290 10.58916 0.037612 -0.076548 0.051857
9.41727 5.55917 5.90586 -0.172602 -0.055674 -0.073254
9.75159 4.55211 7.35175 0.108852 0.039414 0.005730
8.96325 3.76833 6.00840 -0.073069 -1.258767 -0.548123
7.25109 3.00756 7.17269 0.045446 0.192971 -0.021697
6.21411 4.04833 8.24766 -0.042367 0.081598 0.038718
7.89713 3.60887 8.69511 0.004408 0.127343 0.092942
6.02514 8.78032 8.54315 -0.061896 -0.115374 0.002680
9.00172 2.22257 5.93925 -0.089434 0.337514 -0.090428
8.49968 7.55505 10.13857 0.005799 -0.065256 0.063774
7.74375 5.08157 7.17214 0.112889 -0.104422 -0.297922
-----------------------------------------------------------------------------------
total drift: 0.019497 -0.005382 -0.015087
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -210.3802065611 eV
energy without entropy= -210.2318840871 energy(sigma->0) = -210.33076574
d Force = 0.5195631E-01[ 0.606E-01, 0.433E-01] d Energy = 0.5030964E-01 0.165E-02
d Force =-0.8723623E+01[-0.931E+01,-0.814E+01] d Ewald =-0.8712387E+01-0.112E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.224E+00 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 14.3725
eigenvalue spectrum of G is147.3186 34.7047 19.0291 2.9097 2.9097 3.0798 2.1542 1.0930 0.4192 0.4796
0.4000 0.4000 0.2705 0.2705 0.1494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 1) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.4195478E-01 (-0.1421889E+01)
number of electron 101.9999985 magnetization
augmentation part 10.5492310 magnetization
free energy = -0.210422153145E+03 energy without entropy= -0.210327686253E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 2) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1681668E+01 (-0.1941400E+01)
number of electron 102.0000000 magnetization
augmentation part 10.0612693 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1287
0.1287
free energy = -0.212103821596E+03 energy without entropy= -0.211960611505E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 3) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1751733E+01 (-0.8257994E+00)
number of electron 101.9999989 magnetization
augmentation part 10.4991047 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3466
0.5737 0.1194
free energy = -0.210352088098E+03 energy without entropy= -0.210202534385E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 4) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1679455E+00 (-0.8499497E-01)
number of electron 101.9999985 magnetization
augmentation part 10.6727883 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2888
0.6282 0.1191 0.1191
free energy = -0.210520033552E+03 energy without entropy= -0.210506049065E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 5) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1009308E+00 (-0.9250612E-01)
number of electron 101.9999989 magnetization
augmentation part 10.4756177 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3628
0.6214 0.6214 0.1042 0.1042
free energy = -0.210419102729E+03 energy without entropy= -0.210271650683E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 6) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.3454870E-02 (-0.1048845E-02)
number of electron 101.9999989 magnetization
augmentation part 10.4889603 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5868
1.4299 0.8222 0.4711 0.1053 0.1053
free energy = -0.210422557600E+03 energy without entropy= -0.210273151624E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 7) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.3595296E-02 (-0.3472341E-02)
number of electron 101.9999988 magnetization
augmentation part 10.5105963 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6744
1.9179 0.7362 0.7362 0.4456 0.1053 0.1053
free energy = -0.210418962304E+03 energy without entropy= -0.210275372158E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 8) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1147277E-02 (-0.1562435E-03)
number of electron 101.9999988 magnetization
augmentation part 10.5176275 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7149
2.1241 0.8252 0.8252 0.5803 0.4387 0.1053 0.1053
free energy = -0.210420109581E+03 energy without entropy= -0.210278637256E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 9) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1746799E-03 (-0.7028843E-04)
number of electron 101.9999988 magnetization
augmentation part 10.5136839 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7677
2.2415 0.9579 0.9579 0.8424 0.1053 0.1053 0.4342 0.4966
free energy = -0.210419934901E+03 energy without entropy= -0.210276600592E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 10) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1867109E-05 (-0.3791968E-04)
number of electron 101.9999988 magnetization
augmentation part 10.5101601 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8082
2.2591 0.9352 0.9352 1.0914 0.9155 0.1053 0.1053 0.4286 0.4978
free energy = -0.210419936768E+03 energy without entropy= -0.210275458065E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 11) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.4005398E-04 (-0.1955052E-05)
number of electron 101.9999988 magnetization
augmentation part 10.5111598 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8641
2.4510 1.2955 1.2955 0.8964 0.8964 0.1053 0.1053 0.6730 0.4275 0.4953
free energy = -0.210419976822E+03 energy without entropy= -0.210275868713E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 12) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.2004959E-04 (-0.1350155E-05)
number of electron 101.9999988 magnetization
augmentation part 10.5108124 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8798
2.5223 1.7175 1.1463 0.9102 0.9102 0.1053 0.1053 0.7987 0.4273 0.5009
0.5336
free energy = -0.210419996872E+03 energy without entropy= -0.210275682140E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 13) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.1757407E-04 (-0.3340046E-06)
number of electron 101.9999988 magnetization
augmentation part 10.5105349 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9275
2.4046 2.3591 1.1479 1.1479 0.8749 0.8749 0.1053 0.1053 0.6952 0.4273
0.5036 0.4838
free energy = -0.210420014446E+03 energy without entropy= -0.210275613994E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 14) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.2207002E-04 (-0.8281791E-06)
number of electron 101.9999988 magnetization
augmentation part 10.5107758 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9581
2.7388 2.3177 1.2840 1.2840 0.8743 0.8743 0.1053 0.1053 0.7917 0.6559
0.4274 0.4906 0.5061
free energy = -0.210420036516E+03 energy without entropy= -0.210275763952E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 15) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.1829808E-04 (-0.2706536E-06)
number of electron 101.9999988 magnetization
augmentation part 10.5110570 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9679
2.9557 2.2643 1.5209 1.1049 1.1049 0.8673 0.8673 0.1053 0.1053 0.6806
0.5741 0.4272 0.4865 0.4865
free energy = -0.210420054814E+03 energy without entropy= -0.210275876899E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 16) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.1077352E-04 (-0.1270497E-06)
number of electron 101.9999988 magnetization
augmentation part 10.5109499 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0699
3.9508 2.5395 1.8114 1.1467 1.1467 0.9436 0.8605 0.8605 0.1053 0.1053
0.6926 0.5208 0.4907 0.4269 0.4473
free energy = -0.210420065587E+03 energy without entropy= -0.210275842222E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 17) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.1042407E-04 (-0.9945353E-07)
number of electron 101.9999988 magnetization
augmentation part 10.5108256 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1331
4.6709 2.5758 1.6603 1.6603 0.1053 0.1053 1.0848 1.0848 0.8563 0.8563
0.8980 0.7009 0.5122 0.4925 0.4270 0.4391
free energy = -0.210420076011E+03 energy without entropy= -0.210275809600E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 18) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.6268479E-05 (-0.6324370E-07)
number of electron 101.9999988 magnetization
augmentation part 10.5108256 magnetization
free energy = -0.210420082280E+03 energy without entropy= -0.210275858398E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.6991 0.5201 0.7215 0.7089
(the norm of the test charge is 1.0000)
1-111.4779 2 -59.5296 3 -58.5901 4 -58.3108 5 -58.3921
6 -58.7397 7 -58.7032 8 -59.2687 9 -59.3519 10 -59.1606
11 -59.1560 12 -41.7268 13 -41.6369 14 -41.3897 15 -41.4052
16 -41.4772 17 -41.5120 18 -41.9837 19 -41.8322 20 -41.9269
21 -41.8767 22 -42.0520 23 -44.2343 24 -39.1000 25 -44.3561
26 -42.0783 27 -41.9381 28 -42.0138 29 -42.0408 30 -42.2549
31 -41.9751 32 -42.2172 33 -41.9417 34 -41.2142 35 -41.4184
36 -42.1293 37 -41.9776 38 -79.9808 39 -77.8077 40 -73.5699
41 -74.7776
E-fermi : -4.0785 XC(G=0): -1.4146 alpha+bet : -0.7126
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.2622 2.00000
2 -26.0111 2.00000
3 -25.9116 2.00000
4 -25.8812 2.00000
5 -25.8191 2.00000
6 -23.5313 2.00000
7 -23.3804 2.00000
8 -22.3628 2.00000
9 -21.0791 2.00000
10 -19.3694 2.00000
11 -18.6342 2.00000
12 -17.7014 2.00000
13 -17.6419 2.00000
14 -17.4787 2.00000
15 -16.2919 2.00000
16 -15.9753 2.00000
17 -15.2446 2.00000
18 -13.9166 2.00000
19 -13.6098 2.00000
20 -12.7118 2.00000
21 -12.5935 2.00000
22 -11.8540 2.00000
23 -11.5668 2.00000
24 -11.4367 2.00000
25 -11.2934 2.00000
26 -11.1482 2.00000
27 -11.1403 2.00000
28 -11.1225 2.00000
29 -10.5114 2.00000
30 -10.3682 2.00000
31 -9.9531 2.00000
32 -9.6766 2.00000
33 -9.5100 2.00000
34 -9.3659 2.00000
35 -9.3616 2.00000
36 -9.1619 2.00000
37 -9.0936 2.00000
38 -9.0140 2.00000
39 -8.4330 2.00000
40 -8.3461 2.00000
41 -8.1569 2.00000
42 -7.9501 2.00000
43 -7.7587 2.00000
44 -7.4407 2.00000
45 -7.2909 2.00000
46 -6.8886 2.00000
47 -6.5549 2.00000
48 -5.5409 2.00000
49 -4.1825 1.76187
50 -4.1797 1.74678
51 -4.1158 1.30925
52 -4.1006 1.18580
53 -3.6001 -0.00370
54 -1.1023 -0.00000
55 -0.6685 -0.00000
56 -0.5797 -0.00000
57 -0.3157 -0.00000
58 0.0380 -0.00000
59 0.0886 -0.00000
60 0.2528 -0.00000
61 0.2811 -0.00000
62 0.4071 -0.00000
63 0.5365 -0.00000
64 0.6873 -0.00000
65 0.7145 -0.00000
66 0.7756 -0.00000
67 0.8430 -0.00000
68 0.9723 -0.00000
69 1.0446 -0.00000
70 1.1025 -0.00000
71 1.2050 -0.00000
72 1.2429 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-25.487 -0.024 0.022 -0.034 -0.003 7.810 0.011 -0.011
-0.024 -25.446 -0.027 -0.013 0.035 0.011 7.790 0.012
0.022 -0.027 -25.408 -0.003 -0.020 -0.011 0.012 7.772
-0.034 -0.013 -0.003 -25.410 -0.017 0.016 0.007 0.002
-0.003 0.035 -0.020 -0.017 -25.488 0.001 -0.017 0.010
7.810 0.011 -0.011 0.016 0.001 2.307 -0.004 0.003
0.011 7.790 0.012 0.007 -0.017 -0.004 2.315 -0.005
-0.011 0.012 7.772 0.002 0.010 0.003 -0.005 2.323
0.016 0.007 0.002 7.773 0.008 -0.008 -0.002 -0.002
0.001 -0.017 0.010 0.008 7.810 -0.000 0.008 -0.004
0.000 -0.003 0.003 -0.001 0.001 0.006 0.003 -0.004
0.002 0.009 -0.008 0.004 -0.004 -0.009 -0.007 0.008
-0.003 0.002 0.001 -0.000 0.002 0.001 0.004 -0.002
-0.000 -0.002 0.003 -0.002 0.000 0.001 0.004 0.003
-0.002 -0.000 0.002 0.002 -0.003 0.002 0.001 -0.002
-0.004 0.003 0.002 -0.001 0.004 0.001 0.008 -0.004
-0.001 -0.003 0.005 -0.003 0.000 0.002 0.007 0.005
-0.002 -0.001 0.004 0.004 -0.005 0.004 0.002 -0.004
total augmentation occupancy for first ion, spin component: 1
2.002 -0.000 -0.000 -0.000 -0.000 0.011 -0.003 0.003 -0.001 -0.003 0.001 -0.004 0.007 -0.053 0.086 -0.003
-0.000 2.002 -0.000 0.000 0.001 -0.003 0.009 -0.003 0.001 0.002 -0.005 -0.006 -0.060 0.006 -0.051 0.036
-0.000 -0.000 2.003 0.001 -0.000 0.003 -0.003 0.015 0.006 -0.002 0.005 0.006 -0.023 0.033 0.075 0.014
-0.000 0.000 0.001 2.002 -0.000 -0.001 0.001 0.006 0.013 -0.000 -0.003 -0.002 -0.052 0.122 -0.005 0.031
-0.000 0.001 -0.000 -0.000 2.001 -0.004 0.002 -0.002 -0.000 0.006 0.002 0.004 0.039 0.027 -0.017 -0.025
0.011 -0.003 0.003 -0.001 -0.004 0.065 -0.019 0.027 -0.001 -0.016 0.001 -0.012 -0.094 -0.165 0.342 0.036
-0.003 0.009 -0.003 0.001 0.002 -0.019 0.044 -0.020 -0.001 0.003 -0.056 -0.000 -0.002 0.090 -0.136 0.002
0.003 -0.003 0.015 0.006 -0.002 0.027 -0.020 0.074 0.036 -0.009 0.041 0.003 -0.125 0.259 0.305 0.041
-0.001 0.001 0.006 0.013 -0.000 -0.001 -0.001 0.036 0.073 0.007 -0.021 0.005 -0.134 0.287 0.139 0.038
-0.003 0.002 -0.002 -0.000 0.006 -0.016 0.003 -0.009 0.007 0.042 0.017 0.007 0.063 0.088 -0.152 -0.015
0.001 -0.005 0.005 -0.003 0.002 0.001 -0.056 0.041 -0.021 0.017 1.812 0.051 0.165 0.058 0.078 -0.116
-0.004 -0.006 0.006 -0.002 0.004 -0.012 -0.000 0.003 0.005 0.007 0.051 0.011 0.065 0.072 -0.028 -0.020
0.007 -0.060 -0.023 -0.052 0.039 -0.094 -0.002 -0.125 -0.134 0.063 0.165 0.065 2.148 -0.480 -0.522 -0.583
-0.053 0.006 0.033 0.122 0.027 -0.165 0.090 0.259 0.287 0.088 0.058 0.072 -0.480 3.494 -0.042 0.150
0.086 -0.051 0.075 -0.005 -0.017 0.342 -0.136 0.305 0.139 -0.152 0.078 -0.028 -0.522 -0.042 3.106 0.242
-0.003 0.036 0.014 0.031 -0.025 0.036 0.002 0.041 0.038 -0.015 -0.116 -0.020 -0.583 0.150 0.242 0.184
0.031 -0.004 -0.019 -0.073 -0.016 0.043 -0.026 -0.078 -0.086 -0.026 -0.081 -0.022 0.149 -1.033 -0.024 -0.049
-0.054 0.030 -0.047 0.003 0.012 -0.107 0.040 -0.096 -0.045 0.045 -0.005 0.010 0.243 -0.025 -0.959 -0.100
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 13.24078 13.24078 13.24078
Ewald 1028.51918 3968.16181 2029.87501 44.34218 4.75172 -382.01508
Hartree 2482.84092 5395.81549 3416.33653 121.64990 39.70581 -302.57835
E(xc) -401.48586 -401.70428 -401.55337 -0.48072 -0.22308 -0.37108
Local -4630.11034-10486.27332 -6569.17677 -174.55581 -58.10313 667.59572
n-local -115.33689 -117.32490 -114.19037 -3.75193 -1.53440 -1.90797
augment 195.09627 194.45699 194.43346 0.01522 0.81027 1.30533
Kinetic 1421.85661 1425.91748 1427.21935 12.57772 14.62059 18.37922
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.3793288 -7.7099436 -3.8153907 -0.2034447 0.0277792 0.4077868
in kB -2.5536707 -3.6600583 -1.8112392 -0.0965791 0.0131873 0.1935842
external PRESSURE = -2.6749894 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
-----------------------------------------------------------------------------------------------
0.230E+03 0.166E+03 0.607E+02 -.227E+03 -.168E+03 -.651E+02 -.262E+01 0.186E+01 0.437E+01 -.123E-02 0.261E-02 0.841E-03
0.294E+01 -.562E+02 0.133E+03 -.236E+01 0.569E+02 -.134E+03 -.567E+00 -.789E+00 0.288E+00 -.146E-03 0.808E-03 0.349E-04
0.531E+02 -.254E+03 0.436E+02 -.534E+02 0.255E+03 -.426E+02 0.293E+00 -.981E+00 -.937E+00 -.273E-03 0.726E-03 0.119E-03
-.109E+03 -.215E+03 -.113E+03 0.109E+03 0.215E+03 0.113E+03 -.429E+00 -.442E+00 -.479E+00 0.635E-05 0.496E-03 0.847E-04
-.259E+03 -.474E+02 -.448E+02 0.259E+03 0.479E+02 0.453E+02 -.526E+00 -.583E+00 -.403E+00 0.283E-03 0.554E-03 0.122E-03
-.208E+03 0.352E+02 0.156E+03 0.209E+03 -.353E+02 -.155E+03 -.747E+00 0.561E-01 -.435E+00 0.314E-03 0.683E-03 0.104E-03
0.906E+02 -.401E+02 0.256E+03 -.910E+02 0.405E+02 -.257E+03 0.431E+00 -.434E+00 0.446E+00 -.403E-03 0.822E-03 -.531E-04
0.101E+03 -.379E+02 -.268E+03 -.103E+03 0.386E+02 0.271E+03 0.216E+01 -.719E+00 -.297E+01 -.310E-03 0.356E-03 0.551E-04
-.166E+03 0.160E+03 -.158E+03 0.168E+03 -.163E+03 0.159E+03 -.200E+01 0.278E+01 -.113E+01 0.156E-03 0.179E-03 0.282E-03
-.147E+03 0.807E+02 0.126E+03 0.150E+03 -.836E+02 -.129E+03 -.377E+01 0.430E+01 0.384E+01 0.185E-04 0.156E-02 0.568E-03
0.128E+03 0.187E+03 -.741E+02 -.130E+03 -.192E+03 0.753E+02 0.155E+01 0.547E+01 -.116E+01 -.973E-03 0.335E-03 0.953E-03
-.775E+01 -.817E+02 0.620E+02 0.870E+01 0.850E+02 -.662E+02 -.972E+00 -.323E+01 0.415E+01 -.522E-04 0.114E-03 0.518E-05
0.630E+02 -.724E+02 -.164E+02 -.679E+02 0.742E+02 0.185E+02 0.488E+01 -.183E+01 -.206E+01 -.138E-03 0.141E-03 0.951E-05
-.456E+02 -.870E+02 -.132E+02 0.480E+02 0.919E+02 0.131E+02 -.245E+01 -.496E+01 0.344E-01 0.109E-04 0.655E-04 0.113E-05
-.326E+01 -.378E+02 -.824E+02 0.149E+01 0.370E+02 0.876E+02 0.176E+01 0.733E+00 -.521E+01 -.154E-04 0.111E-03 -.267E-05
-.962E+02 -.303E+02 0.104E+02 0.101E+03 0.322E+02 -.116E+02 -.511E+01 -.186E+01 0.121E+01 0.100E-03 0.128E-03 0.107E-04
-.630E+02 0.269E+02 -.560E+02 0.636E+02 -.304E+02 0.602E+02 -.685E+00 0.351E+01 -.416E+01 0.655E-04 0.127E-03 0.335E-04
-.590E+02 0.612E+02 0.337E+02 0.602E+02 -.666E+02 -.341E+02 -.121E+01 0.536E+01 0.448E+00 0.801E-04 0.178E-03 0.432E-04
-.591E+02 -.265E+02 0.839E+02 0.610E+02 0.288E+02 -.885E+02 -.185E+01 -.223E+01 0.455E+01 0.629E-04 0.179E-03 0.365E-05
-.115E+02 -.444E+02 0.871E+02 0.136E+02 0.476E+02 -.910E+02 -.215E+01 -.318E+01 0.380E+01 -.535E-04 0.196E-03 -.649E-05
0.804E+02 -.300E+02 0.436E+02 -.857E+02 0.316E+02 -.431E+02 0.532E+01 -.155E+01 -.500E+00 -.157E-03 0.216E-03 0.344E-04
0.121E+02 0.474E+02 0.747E+02 -.119E+02 -.524E+02 -.767E+02 -.142E+00 0.507E+01 0.200E+01 -.793E-04 0.203E-03 -.357E-05
0.108E+03 0.126E+02 -.760E+02 -.113E+03 -.151E+02 0.818E+02 0.494E+01 0.254E+01 -.585E+01 -.174E-03 0.191E-03 -.467E-04
0.102E+02 -.909E+01 0.191E+01 -.102E+02 0.908E+01 -.191E+01 -.795E-02 -.849E-02 0.369E-02 0.489E-04 0.326E-04 -.134E-04
0.785E+02 -.115E+01 0.766E+02 -.832E+02 0.307E+01 -.815E+02 0.496E+01 -.200E+01 0.484E+01 -.212E-03 0.169E-03 0.253E-04
0.528E+02 -.602E+02 -.458E+02 -.561E+02 0.647E+02 0.448E+02 0.323E+01 -.453E+01 0.917E+00 -.793E-04 0.973E-04 -.375E-04
0.560E+02 0.474E+02 -.612E+02 -.592E+02 -.516E+02 0.627E+02 0.316E+01 0.415E+01 -.142E+01 -.767E-04 0.574E-04 -.748E-05
-.240E+02 -.210E+02 -.901E+02 0.271E+02 0.222E+02 0.944E+02 -.308E+01 -.118E+01 -.435E+01 -.281E-04 0.756E-04 -.185E-04
-.652E+02 0.945E+01 -.749E+02 0.686E+02 -.841E+01 0.792E+02 -.337E+01 -.104E+01 -.424E+01 0.524E-04 0.482E-04 0.268E-04
-.740E+02 0.387E+02 0.125E+02 0.772E+02 -.397E+02 -.168E+02 -.324E+01 0.949E+00 0.437E+01 0.689E-04 0.775E-04 0.940E-04
0.756E+01 0.800E+02 -.475E+02 -.101E+02 -.847E+02 0.486E+02 0.262E+01 0.463E+01 -.112E+01 -.586E-05 0.119E-04 0.808E-04
-.446E+02 -.150E+02 0.661E+02 0.465E+02 0.188E+02 -.696E+02 -.208E+01 -.392E+01 0.335E+01 0.469E-04 0.262E-03 0.181E-04
-.735E+02 0.335E+02 -.302E+02 0.773E+02 -.346E+02 0.343E+02 -.379E+01 0.117E+01 -.403E+01 0.146E-03 0.247E-03 0.244E-03
-.163E+02 0.317E+02 0.492E+02 0.161E+02 -.369E+02 -.520E+02 0.145E+00 0.368E+01 0.216E+01 -.276E-04 0.952E-03 0.684E-04
0.302E+02 0.733E+02 0.245E+02 -.299E+02 -.775E+02 -.279E+02 -.241E+00 0.444E+01 0.340E+01 -.514E-03 0.445E-04 0.317E-03
0.816E+02 0.245E+02 -.289E+02 -.869E+02 -.236E+02 0.309E+02 0.525E+01 -.773E+00 -.199E+01 -.244E-03 0.101E-04 0.158E-03
-.199E+02 0.529E+02 -.631E+02 0.234E+02 -.543E+02 0.674E+02 -.344E+01 0.153E+01 -.424E+01 -.107E-03 0.531E-05 0.322E-03
0.424E+03 -.211E+03 -.303E+02 -.420E+03 0.238E+03 0.406E+01 -.355E+01 -.262E+02 0.262E+02 -.127E-02 0.137E-02 -.497E-04
-.599E+02 0.209E+03 0.116E+03 0.612E+02 -.217E+03 -.117E+03 -.142E+01 0.847E+01 0.955E+00 0.101E-04 -.651E-04 0.105E-03
-.823E+02 -.277E+02 -.223E+03 0.892E+02 0.430E+02 0.213E+03 -.696E+01 -.153E+02 0.924E+01 -.124E-03 0.553E-03 0.204E-03
0.102E+03 0.591E+02 0.561E+02 -.985E+02 -.472E+02 -.440E+02 -.366E+01 -.121E+02 -.125E+02 -.704E-03 0.991E-03 0.593E-03
-----------------------------------------------------------------------------------------------
0.193E+02 0.292E+02 -.215E+02 -.156E-12 -.433E-12 -.114E-12 -.193E+02 -.292E+02 0.214E+02 -.593E-02 0.159E-01 0.532E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.70953 7.72903 8.24005 -0.096154 0.004534 -0.027817
8.74946 9.08428 6.74387 0.009585 -0.006840 -0.035179
8.75778 10.51180 7.31067 -0.035641 -0.024001 0.040306
9.93083 10.57354 8.30550 0.019306 0.060688 -0.035495
10.89769 9.43074 7.88662 0.014180 -0.056979 0.010005
10.24178 8.74931 6.66735 0.017466 0.000527 0.023225
7.96604 8.92241 5.45010 -0.005586 -0.026939 -0.011000
7.64373 7.83353 11.28336 0.071181 0.000905 0.004073
9.39658 6.43142 10.36265 0.020658 0.021123 -0.054102
9.03081 4.74748 6.55035 -0.130132 1.393685 1.089279
7.22539 3.87273 7.87011 0.002576 0.119853 0.086755
8.96954 11.16413 6.43922 -0.018661 0.005143 0.003406
7.79789 10.85846 7.72129 -0.002154 -0.069131 0.003074
10.41949 11.56000 8.28877 -0.049085 -0.066950 -0.014871
9.57413 10.41751 9.33344 -0.007974 -0.021555 0.032647
11.90263 9.79962 7.63899 -0.011563 0.001308 0.010799
11.02180 8.71668 8.71558 -0.000304 -0.005434 -0.021669
10.46598 7.67624 6.58672 0.031312 -0.004958 -0.015176
10.60946 9.21531 5.73354 0.042833 0.002987 -0.032235
8.41754 9.57409 4.68064 -0.008523 0.005176 -0.022745
6.91325 9.22295 5.56175 0.014931 -0.021399 -0.003762
7.99834 7.89071 5.06681 -0.007062 0.017217 -0.035975
5.44852 8.45419 9.26024 0.014832 0.024756 -0.090654
2.31862 11.22798 7.52340 -0.003333 -0.013512 0.005924
7.04653 5.34945 6.46698 0.225403 -0.077598 -0.090380
7.01014 8.71056 11.08906 -0.004898 -0.008071 -0.007967
6.99852 6.97893 11.56423 -0.032790 -0.026376 0.049331
8.27708 8.06458 12.16025 -0.002280 -0.003519 -0.012010
10.06335 6.64688 11.21453 0.044144 0.001417 0.049468
10.02496 6.25599 9.47400 0.010508 -0.006513 0.058671
8.85550 5.49369 10.58893 0.035872 -0.078734 0.051468
9.41523 5.54402 5.89526 -0.181124 -0.116464 -0.079977
9.75328 4.54975 7.35325 0.090374 0.025355 -0.023759
8.96779 3.74570 6.01866 -0.077283 -1.527731 -0.658039
7.24778 3.00310 7.17546 0.040729 0.209844 -0.009476
6.21305 4.05013 8.24848 -0.052584 0.087281 0.047422
7.89622 3.60804 8.69657 -0.002653 0.123155 0.095151
6.02484 8.78403 8.54545 -0.051082 -0.093625 -0.009097
9.00555 2.27153 5.93279 -0.080966 0.479642 -0.086666
8.49975 7.55625 10.13846 0.012040 -0.074397 0.084856
7.74585 5.07704 7.16858 0.143904 -0.253867 -0.367810
-----------------------------------------------------------------------------------
total drift: 0.010715 -0.002450 -0.002220
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -210.4200822799 eV
energy without entropy= -210.2758583976 energy(sigma->0) = -210.37200765
d Force = 0.4012737E-01[ 0.460E-01, 0.343E-01] d Energy = 0.3987572E-01 0.252E-03
d Force =-0.3835704E+01[-0.406E+01,-0.361E+01] d Ewald =-0.3832723E+01-0.298E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.325E+00 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 17.8448
eigenvalue spectrum of G is168.2353 36.7325 36.7325 12.4820 2.8820 2.8820 3.0471 1.4410 1.3336 0.4288
0.4288 0.3487 0.3487 0.1742 0.1742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 1) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.3270566E+01 (-0.4631909E+02)
number of electron 102.0000051 magnetization
augmentation part 10.3791462 magnetization
free energy = -0.207149510378E+03 energy without entropy= -0.207149998729E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 2) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1326793E+02 (-0.1879844E+02)
number of electron 102.0000036 magnetization
augmentation part 10.9455255 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3844
0.3844
free energy = -0.220417442899E+03 energy without entropy= -0.220429038710E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 3) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.7918553E+01 (-0.6725547E+00)
number of electron 102.0000035 magnetization
augmentation part 10.8371326 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6188
0.6188 0.6188
free energy = -0.212498889628E+03 energy without entropy= -0.212525825486E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 4) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1392374E+01 (-0.2093457E+01)
number of electron 102.0000020 magnetization
augmentation part 10.1520331 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3507
0.4178 0.4178 0.2165
free energy = -0.211106515762E+03 energy without entropy= -0.211056662738E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 5) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.6957655E-02 (-0.2533178E+01)
number of electron 102.0000036 magnetization
augmentation part 10.7932959 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6878
1.0112 1.0112 0.5573 0.1715
free energy = -0.211113473416E+03 energy without entropy= -0.211148593006E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 6) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.6838727E+00 (-0.9505411E-01)
number of electron 102.0000036 magnetization
augmentation part 10.8252182 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7833
1.3250 1.3250 0.5477 0.5477 0.1710
free energy = -0.211797346134E+03 energy without entropy= -0.211813949831E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 7) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) : 0.5735549E-01 (-0.2817221E+01)
number of electron 102.0000059 magnetization
augmentation part 10.4470986 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6203
1.0801 1.0801 0.6192 0.6192 0.1616 0.1616
free energy = -0.211739990645E+03 energy without entropy= -0.211739646206E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 8) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.3354133E+00 (-0.4920814E-01)
number of electron 102.0000047 magnetization
augmentation part 10.4158344 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5500
1.0739 1.0739 0.5680 0.5680 0.1703 0.1980 0.1980
free energy = -0.211404577329E+03 energy without entropy= -0.211291826929E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 9) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.8547533E-01 (-0.2984931E-02)
number of electron 102.0000045 magnetization
augmentation part 10.4142882 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5299
1.0818 1.0818 0.5508 0.5508 0.3069 0.3069 0.1800 0.1800
free energy = -0.211319101995E+03 energy without entropy= -0.211193921284E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 10) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.4134811E-01 (-0.3668466E-02)
number of electron 102.0000043 magnetization
augmentation part 10.4042581 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6514
1.1207 1.1207 0.7689 0.7689 0.6199 0.6199 0.4138 0.1725 0.2570
free energy = -0.211277753889E+03 energy without entropy= -0.211147233799E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 11) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.3124247E+00 (-0.3781204E-01)
number of electron 102.0000043 magnetization
augmentation part 10.3432125 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6927
0.9383 0.9383 1.3548 1.0472 0.6465 0.6465 0.4695 0.4695 0.1726 0.2437
free energy = -0.210965329198E+03 energy without entropy= -0.210850735826E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 12) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2928518E+00 (-0.5188656E-01)
number of electron 102.0000038 magnetization
augmentation part 10.2287181 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6871
1.5928 0.9068 0.9068 0.9212 0.7596 0.7596 0.4875 0.4875 0.1726 0.3081
0.2557
free energy = -0.210672477356E+03 energy without entropy= -0.210547977948E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 13) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2076754E+00 (-0.2147413E-01)
number of electron 102.0000033 magnetization
augmentation part 10.2776116 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7202
1.9058 0.8838 0.8838 1.1066 0.8355 0.8355 0.4767 0.4767 0.5022 0.1726
0.3190 0.2438
free energy = -0.210464801962E+03 energy without entropy= -0.210376535455E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 14) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2030025E+00 (-0.1252907E+00)
number of electron 102.0000035 magnetization
augmentation part 10.5077631 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7376
2.2832 0.9194 0.9194 1.0268 0.7313 0.7313 0.5872 0.5872 0.5172 0.5172
0.1726 0.3496 0.2465
free energy = -0.210261799420E+03 energy without entropy= -0.210122603550E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 15) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1581686E+00 (-0.9952679E-01)
number of electron 102.0000040 magnetization
augmentation part 10.3804386 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6917
2.2843 0.9191 0.9191 1.0261 0.7263 0.7263 0.5158 0.5158 0.5836 0.5836
0.1726 0.3509 0.2464 0.1140
free energy = -0.210419968057E+03 energy without entropy= -0.210309097982E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 16) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.4401071E-02 (-0.2360484E-03)
number of electron 102.0000040 magnetization
augmentation part 10.3807772 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6918
2.2804 0.9287 0.9287 1.0531 0.7745 0.7745 0.6137 0.6137 0.5148 0.5148
0.3538 0.1726 0.2463 0.3038 0.3038
free energy = -0.210415566985E+03 energy without entropy= -0.210303880572E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 17) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.6603961E-01 (-0.2988479E-03)
number of electron 102.0000041 magnetization
augmentation part 10.4041896 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7082
2.2820 0.9167 0.9167 0.9031 0.9031 1.0176 0.5691 0.5691 0.6996 0.4910
0.4910 0.5249 0.1726 0.3484 0.2454 0.2807
free energy = -0.210349527378E+03 energy without entropy= -0.210221451352E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 18) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.5607582E-01 (-0.6285913E-02)
number of electron 102.0000040 magnetization
augmentation part 10.4748555 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7430
2.2510 0.8978 0.8978 1.2160 1.2160 0.7165 0.7165 0.8668 0.8668 0.4915
0.4915 0.4327 0.4327 0.1726 0.2459 0.3594 0.3594
free energy = -0.210293451560E+03 energy without entropy= -0.210145683757E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 19) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.3255189E-01 (-0.2889639E-01)
number of electron 102.0000038 magnetization
augmentation part 10.6271946 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7134
2.3152 0.9001 0.9001 1.0012 1.0012 0.8999 0.8999 0.7450 0.7450 0.5554
0.5554 0.4325 0.4325 0.1726 0.3737 0.3737 0.2458 0.2912
free energy = -0.210326003447E+03 energy without entropy= -0.210241297216E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 20) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2440976E-01 (-0.1835628E-02)
number of electron 102.0000037 magnetization
augmentation part 10.5025993 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7465
2.3804 0.8960 0.8960 0.9762 0.9762 1.0598 1.0598 0.9843 0.7528 0.7528
0.5290 0.5290 0.4668 0.4668 0.1726 0.3540 0.3540 0.2459 0.3319
free energy = -0.210301593687E+03 energy without entropy= -0.210151694033E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 21) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.7999884E-02 (-0.4258958E-03)
number of electron 102.0000038 magnetization
augmentation part 10.4965722 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8126
2.7636 2.1673 0.9082 0.9082 0.8747 0.8747 1.1668 0.7433 0.7433 0.8401
0.8401 0.4730 0.4730 0.4922 0.4922 0.1726 0.3720 0.3720 0.2459 0.3282
free energy = -0.210309593570E+03 energy without entropy= -0.210159290235E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 22) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1819919E-02 (-0.6734940E-03)
number of electron 102.0000038 magnetization
augmentation part 10.5462703 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8252
2.9211 2.0684 0.9018 0.9018 0.9226 0.9226 1.1318 0.9778 0.9778 0.7533
0.7533 0.6511 0.5060 0.5060 0.4703 0.4703 0.1726 0.3717 0.3717 0.2459
0.3301
free energy = -0.210307773652E+03 energy without entropy= -0.210172740719E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 23) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.8301192E-03 (-0.5216109E-04)
number of electron 102.0000038 magnetization
augmentation part 10.5323733 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8565
2.9294 2.1293 0.9018 0.9018 1.2032 1.2032 1.2224 0.8728 0.8728 0.7609
0.7609 0.8228 0.8228 0.4725 0.4725 0.4996 0.4996 0.1726 0.3728 0.3728
0.2459 0.3296
free energy = -0.210306943532E+03 energy without entropy= -0.210167505728E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 24) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.6911467E-03 (-0.5635648E-04)
number of electron 102.0000037 magnetization
augmentation part 10.5307190 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9051
3.3861 2.0967 2.0967 0.9020 0.9020 0.8693 0.8693 1.1401 1.1401 0.7599
0.7599 0.8689 0.8689 0.7204 0.5002 0.5002 0.4719 0.4719 0.1726 0.2459
0.3725 0.3725 0.3297
free energy = -0.210307634679E+03 energy without entropy= -0.210169649823E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 25) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.2308320E-03 (-0.2217626E-03)
number of electron 102.0000037 magnetization
augmentation part 10.5169472 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0053
4.7619 2.4463 2.4463 0.9021 0.9021 1.3720 0.8728 0.8728 0.7595 0.7595
0.9986 0.9986 0.8664 0.8664 0.8623 0.5012 0.5012 0.4718 0.4718 0.1726
0.3725 0.3725 0.2459 0.3297
free energy = -0.210307865511E+03 energy without entropy= -0.210169414021E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 26) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.5814069E-03 (-0.1373815E-04)
number of electron 102.0000037 magnetization
augmentation part 10.5223569 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0078
5.1085 2.7255 2.3668 0.9021 0.9021 1.4571 0.8732 0.8732 0.7597 0.7597
0.9853 0.9853 0.9285 0.9285 0.7955 0.1726 0.4717 0.4717 0.5014 0.5014
0.2459 0.3725 0.3725 0.3297 0.4043
free energy = -0.210308446918E+03 energy without entropy= -0.210172385609E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 27) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.2647305E-03 (-0.2789279E-04)
number of electron 102.0000037 magnetization
augmentation part 10.5116065 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0699
6.3490 2.4170 2.4170 0.9021 0.9021 1.2360 1.2360 0.8721 0.8721 1.2379
0.7594 0.7594 0.9773 0.9773 0.8851 0.8851 0.6946 0.4717 0.4717 0.5012
0.5012 0.1726 0.2459 0.3725 0.3725 0.3297
free energy = -0.210308711649E+03 energy without entropy= -0.210170195821E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 28) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) : 0.3103406E-04 (-0.5631219E-05)
number of electron 102.0000037 magnetization
augmentation part 10.5158234 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0938
6.4815 2.5596 2.5596 1.5423 1.5423 0.9021 0.9021 1.3925 0.8723 0.8723
0.7595 0.7595 0.9542 0.9542 0.9702 0.7269 0.7269 0.6165 0.5014 0.5014
0.4717 0.4717 0.1726 0.3725 0.3725 0.2459 0.3297
free energy = -0.210308680615E+03 energy without entropy= -0.210171846611E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 29) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.4864109E-04 (-0.2875040E-05)
number of electron 102.0000037 magnetization
augmentation part 10.5153723 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1356
7.0213 2.7581 2.7581 1.7980 1.5127 1.5127 0.9021 0.9021 0.8724 0.8724
1.0177 1.0177 0.7595 0.7595 0.9450 0.8082 0.7811 0.7811 0.5768 0.4717
0.4717 0.5013 0.5013 0.1726 0.2459 0.3725 0.3725 0.3297
free energy = -0.210308729256E+03 energy without entropy= -0.210172215270E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 30) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.1546215E-04 (-0.1356604E-05)
number of electron 102.0000037 magnetization
augmentation part 10.5171186 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1780
7.4422 3.0092 2.8889 2.1119 1.6502 1.6502 0.9021 0.9021 0.8725 0.8725
1.0571 1.0571 0.7595 0.7595 0.9131 0.9131 0.8008 0.8008 0.7287 0.1726
0.6324 0.4717 0.4717 0.5013 0.5013 0.2459 0.3725 0.3725 0.3297
free energy = -0.210308744718E+03 energy without entropy= -0.210173015147E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 31) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.3220831E-04 (-0.7446959E-06)
number of electron 102.0000037 magnetization
augmentation part 10.5163131 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2239
7.9180 3.8882 2.6077 2.2881 1.7124 1.7124 0.9021 0.9021 0.8724 0.8724
1.0824 1.0824 1.0644 1.0644 0.7595 0.7595 0.8327 0.8327 0.7570 0.7570
0.1726 0.6093 0.4717 0.4717 0.5013 0.5013 0.2459 0.3725 0.3725 0.3297
free energy = -0.210308776926E+03 energy without entropy= -0.210172913273E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 32) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.1239342E-04 (-0.3968808E-06)
number of electron 102.0000037 magnetization
augmentation part 10.5170118 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2776
8.3942 4.9254 2.6655 2.2009 2.2009 1.6218 0.9021 0.9021 0.8724 0.8724
1.1188 1.1188 1.0593 1.0593 0.7595 0.7595 0.9172 0.9172 0.7744 0.7744
0.7425 0.1726 0.6069 0.4717 0.4717 0.5013 0.5013 0.2459 0.3725 0.3725
0.3297
free energy = -0.210308789319E+03 energy without entropy= -0.210173168181E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 33) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.1069700E-04 (-0.1388937E-06)
number of electron 102.0000037 magnetization
augmentation part 10.5169138 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2998
8.1361 5.6860 2.4961 2.4961 2.3744 1.7634 0.9021 0.9021 0.8724 0.8724
1.1734 1.1734 0.7595 0.7595 1.0388 1.0388 1.0332 1.0332 0.7689 0.7689
0.7700 0.7371 0.1726 0.5986 0.4717 0.4717 0.5013 0.5013 0.2459 0.3725
0.3725 0.3297
free energy = -0.210308800016E+03 energy without entropy= -0.210173135068E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 34) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.4218983E-05 (-0.1997452E-06)
number of electron 102.0000037 magnetization
augmentation part 10.5169138 magnetization
free energy = -0.210308804235E+03 energy without entropy= -0.210173285074E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.6991 0.5201 0.7215 0.7089
(the norm of the test charge is 1.0000)
1-111.6680 2 -59.6735 3 -58.6626 4 -58.3637 5 -58.4500
6 -58.8122 7 -58.7782 8 -59.3436 9 -59.4159 10 -59.0392
11 -59.1805 12 -41.7931 13 -41.7329 14 -41.4589 15 -41.4457
16 -41.5284 17 -41.5889 18 -42.0707 19 -41.9177 20 -42.0010
21 -41.9636 22 -42.1421 23 -44.3387 24 -38.9232 25 -44.3851
26 -42.1730 27 -41.9988 28 -42.0960 29 -42.0922 30 -42.3691
31 -42.0371 32 -42.1065 33 -41.8801 34 -41.0822 35 -41.4450
36 -42.1442 37 -41.9827 38 -80.1212 39 -77.6435 40 -73.6601
41 -74.7432
E-fermi : -3.9628 XC(G=0): -1.4216 alpha+bet : -0.7126
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.4509 2.00000
2 -26.2024 2.00000
3 -26.1036 2.00000
4 -26.0723 2.00000
5 -26.0035 2.00000
6 -23.6607 2.00000
7 -23.3413 2.00000
8 -22.4187 2.00000
9 -21.1507 2.00000
10 -18.8150 2.00000
11 -18.7113 2.00000
12 -17.7790 2.00000
13 -17.7166 2.00000
14 -17.4567 2.00000
15 -16.3689 2.00000
16 -15.9979 2.00000
17 -15.3361 2.00000
18 -13.9891 2.00000
19 -13.7151 2.00000
20 -12.8001 2.00000
21 -12.5668 2.00000
22 -11.9328 2.00000
23 -11.6673 2.00000
24 -11.5178 2.00000
25 -11.3431 2.00000
26 -11.2154 2.00000
27 -11.1794 2.00000
28 -11.0465 2.00000
29 -10.5788 2.00000
30 -10.4524 2.00000
31 -10.0345 2.00000
32 -9.7426 2.00000
33 -9.5248 2.00000
34 -9.4060 2.00000
35 -9.3427 2.00000
36 -9.1936 2.00000
37 -9.0961 2.00000
38 -9.0117 2.00000
39 -8.5150 2.00000
40 -8.4135 2.00000
41 -8.2162 2.00000
42 -8.0261 2.00000
43 -7.8667 2.00000
44 -7.5083 2.00000
45 -7.3736 2.00000
46 -6.9897 2.00000
47 -6.6131 2.00000
48 -5.5791 2.00000
49 -4.0484 1.65606
50 -4.0392 1.59754
51 -4.0338 1.56097
52 -3.9908 1.23510
53 -3.6504 -0.04966
54 -1.1811 -0.00000
55 -0.7185 -0.00000
56 -0.6202 -0.00000
57 -0.3624 -0.00000
58 -0.0103 -0.00000
59 0.0705 -0.00000
60 0.2241 -0.00000
61 0.2493 -0.00000
62 0.4027 -0.00000
63 0.5069 -0.00000
64 0.6655 -0.00000
65 0.6832 -0.00000
66 0.7627 -0.00000
67 0.8262 -0.00000
68 0.9419 -0.00000
69 1.0277 -0.00000
70 1.0943 -0.00000
71 1.1861 -0.00000
72 1.2252 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-25.644 -0.024 0.024 -0.037 -0.003 7.894 0.011 -0.012
-0.024 -25.600 -0.029 -0.014 0.038 0.011 7.873 0.013
0.024 -0.029 -25.558 -0.004 -0.022 -0.012 0.013 7.854
-0.037 -0.014 -0.004 -25.561 -0.018 0.017 0.007 0.002
-0.003 0.038 -0.022 -0.018 -25.644 0.001 -0.018 0.010
7.894 0.011 -0.012 0.017 0.001 2.270 -0.005 0.003
0.011 7.873 0.013 0.007 -0.018 -0.005 2.279 -0.005
-0.012 0.013 7.854 0.002 0.010 0.003 -0.005 2.287
0.017 0.007 0.002 7.855 0.009 -0.009 -0.002 -0.002
0.001 -0.018 0.010 0.009 7.894 -0.000 0.008 -0.004
0.000 -0.004 0.003 -0.002 0.001 0.006 0.003 -0.004
0.002 0.010 -0.009 0.004 -0.004 -0.010 -0.007 0.009
-0.004 0.001 0.002 -0.000 0.004 0.001 0.005 -0.003
-0.000 -0.004 0.002 -0.003 0.000 0.001 0.004 0.003
-0.004 -0.000 0.002 0.001 -0.004 0.003 0.001 -0.002
-0.006 0.001 0.004 -0.001 0.007 0.001 0.008 -0.004
-0.001 -0.007 0.003 -0.004 0.000 0.002 0.007 0.005
-0.005 -0.001 0.004 0.002 -0.006 0.004 0.002 -0.004
total augmentation occupancy for first ion, spin component: 1
2.002 -0.000 -0.000 -0.000 -0.000 0.011 -0.003 0.003 -0.001 -0.004 0.001 -0.004 0.015 -0.053 0.104 -0.008
-0.000 2.002 -0.000 0.000 0.001 -0.003 0.009 -0.003 0.001 0.002 -0.005 -0.006 -0.055 0.022 -0.050 0.033
-0.000 -0.000 2.003 0.001 -0.000 0.003 -0.003 0.015 0.006 -0.002 0.005 0.006 -0.032 0.044 0.075 0.020
-0.000 0.000 0.001 2.002 -0.000 -0.001 0.001 0.006 0.013 -0.000 -0.003 -0.002 -0.052 0.131 0.002 0.030
-0.000 0.001 -0.000 -0.000 2.001 -0.004 0.002 -0.002 -0.000 0.006 0.003 0.004 0.025 0.029 -0.016 -0.016
0.011 -0.003 0.003 -0.001 -0.004 0.065 -0.019 0.028 -0.001 -0.016 0.001 -0.011 -0.089 -0.163 0.342 0.035
-0.003 0.009 -0.003 0.001 0.002 -0.019 0.046 -0.021 -0.000 0.003 -0.061 0.000 -0.008 0.087 -0.135 0.005
0.003 -0.003 0.015 0.006 -0.002 0.028 -0.021 0.077 0.036 -0.010 0.045 0.002 -0.122 0.266 0.312 0.040
-0.001 0.001 0.006 0.013 -0.000 -0.001 -0.000 0.036 0.073 0.007 -0.023 0.005 -0.131 0.289 0.136 0.038
-0.004 0.002 -0.002 -0.000 0.006 -0.016 0.003 -0.010 0.007 0.045 0.020 0.007 0.070 0.090 -0.166 -0.018
0.001 -0.005 0.005 -0.003 0.003 0.001 -0.061 0.045 -0.023 0.020 1.804 0.053 0.197 0.072 0.085 -0.123
-0.004 -0.006 0.006 -0.002 0.004 -0.011 0.000 0.002 0.005 0.007 0.053 0.011 0.060 0.071 -0.031 -0.020
0.015 -0.055 -0.032 -0.052 0.025 -0.089 -0.008 -0.122 -0.131 0.070 0.197 0.060 2.148 -0.509 -0.518 -0.589
-0.053 0.022 0.044 0.131 0.029 -0.163 0.087 0.266 0.289 0.090 0.072 0.071 -0.509 3.539 -0.041 0.156
0.104 -0.050 0.075 0.002 -0.016 0.342 -0.135 0.312 0.136 -0.166 0.085 -0.031 -0.518 -0.041 3.144 0.238
-0.008 0.033 0.020 0.030 -0.016 0.035 0.005 0.040 0.038 -0.018 -0.123 -0.020 -0.589 0.156 0.238 0.186
0.031 -0.014 -0.026 -0.078 -0.017 0.042 -0.025 -0.081 -0.086 -0.027 -0.086 -0.022 0.156 -1.047 -0.026 -0.051
-0.066 0.030 -0.047 -0.001 0.011 -0.107 0.040 -0.099 -0.044 0.049 -0.005 0.011 0.239 -0.027 -0.973 -0.098
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 13.24078 13.24078 13.24078
Ewald 1016.48752 3972.56911 2018.57281 69.07913 -30.89215 -357.83109
Hartree 2465.37904 5414.67610 3391.24954 139.61282 9.08929 -283.96662
E(xc) -401.34695 -401.62452 -401.37137 -0.45869 -0.22549 -0.34739
Local -4596.75526-10516.95475 -6528.46952 -216.09367 6.33359 625.53873
n-local -114.87859 -119.59775 -113.73996 -3.73777 -2.37134 -1.92711
augment 194.76778 195.46419 194.08824 -0.03801 1.14560 1.29234
Kinetic 1417.88181 1433.55377 1422.05619 11.56242 16.20780 17.54281
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.2238658 -8.6730715 -4.3732960 -0.0737820 -0.7127002 0.3016704
in kB -2.4798694 -4.1172736 -2.0760876 -0.0350257 -0.3383325 0.1432087
external PRESSURE = -2.8910769 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+03 0.160E+03 0.569E+02 -.220E+03 -.161E+03 -.607E+02 -.315E+01 0.332E+00 0.380E+01 -.617E-02 0.878E-02 0.237E-02
0.236E+01 -.570E+02 0.135E+03 -.161E+01 0.580E+02 -.135E+03 -.706E+00 -.101E+01 0.512E+00 -.802E-03 0.127E-02 0.395E-03
0.536E+02 -.254E+03 0.430E+02 -.539E+02 0.255E+03 -.420E+02 0.340E+00 -.112E+01 -.100E+01 -.981E-03 -.329E-03 0.664E-03
-.109E+03 -.215E+03 -.113E+03 0.109E+03 0.215E+03 0.113E+03 -.518E+00 -.573E+00 -.463E+00 0.508E-03 -.488E-03 0.461E-03
-.259E+03 -.477E+02 -.451E+02 0.260E+03 0.482E+02 0.455E+02 -.567E+00 -.576E+00 -.458E+00 0.149E-02 0.832E-03 0.385E-03
-.209E+03 0.343E+02 0.156E+03 0.210E+03 -.343E+02 -.156E+03 -.899E+00 0.873E-01 -.401E+00 0.105E-02 0.149E-02 0.442E-03
0.908E+02 -.401E+02 0.257E+03 -.912E+02 0.405E+02 -.257E+03 0.523E+00 -.407E+00 0.555E+00 -.160E-02 0.141E-02 0.139E-03
0.102E+03 -.379E+02 -.267E+03 -.104E+03 0.386E+02 0.270E+03 0.218E+01 -.759E+00 -.307E+01 -.938E-03 0.121E-02 0.906E-04
-.166E+03 0.160E+03 -.159E+03 0.168E+03 -.163E+03 0.160E+03 -.210E+01 0.287E+01 -.108E+01 0.686E-04 0.180E-02 0.120E-02
-.146E+03 0.928E+02 0.130E+03 0.150E+03 -.963E+02 -.133E+03 -.379E+01 0.386E+01 0.351E+01 0.525E-03 0.102E-01 0.204E-02
0.124E+03 0.190E+03 -.694E+02 -.126E+03 -.195E+03 0.705E+02 0.134E+01 0.531E+01 -.104E+01 -.563E-02 0.452E-02 0.542E-02
-.765E+01 -.816E+02 0.620E+02 0.860E+01 0.848E+02 -.662E+02 -.977E+00 -.324E+01 0.416E+01 -.185E-03 -.399E-03 0.155E-03
0.634E+02 -.723E+02 -.166E+02 -.684E+02 0.741E+02 0.188E+02 0.493E+01 -.185E+01 -.208E+01 -.639E-03 -.180E-03 0.131E-03
-.456E+02 -.872E+02 -.132E+02 0.480E+02 0.922E+02 0.131E+02 -.247E+01 -.502E+01 0.456E-01 0.258E-03 -.438E-03 0.165E-03
-.331E+01 -.377E+02 -.824E+02 0.158E+01 0.370E+02 0.876E+02 0.174E+01 0.728E+00 -.518E+01 0.203E-04 -.398E-04 0.158E-04
-.963E+02 -.304E+02 0.104E+02 0.101E+03 0.323E+02 -.116E+02 -.511E+01 -.188E+01 0.121E+01 0.629E-03 0.131E-03 0.884E-04
-.631E+02 0.269E+02 -.562E+02 0.638E+02 -.305E+02 0.604E+02 -.694E+00 0.352E+01 -.418E+01 0.347E-03 0.356E-03 0.341E-04
-.595E+02 0.612E+02 0.339E+02 0.607E+02 -.666E+02 -.344E+02 -.122E+01 0.539E+01 0.452E+00 0.318E-03 0.626E-03 0.958E-04
-.592E+02 -.267E+02 0.840E+02 0.611E+02 0.290E+02 -.887E+02 -.185E+01 -.225E+01 0.457E+01 0.292E-03 0.219E-03 0.740E-04
-.115E+02 -.445E+02 0.871E+02 0.136E+02 0.477E+02 -.910E+02 -.216E+01 -.320E+01 0.380E+01 -.250E-03 0.103E-03 0.457E-04
0.806E+02 -.301E+02 0.436E+02 -.860E+02 0.317E+02 -.431E+02 0.535E+01 -.157E+01 -.515E+00 -.702E-03 0.343E-03 0.198E-03
0.121E+02 0.475E+02 0.751E+02 -.120E+02 -.526E+02 -.772E+02 -.146E+00 0.509E+01 0.202E+01 -.328E-03 0.597E-03 -.247E-04
0.108E+03 0.118E+02 -.765E+02 -.113E+03 -.142E+02 0.823E+02 0.489E+01 0.243E+01 -.590E+01 -.844E-03 0.782E-03 -.321E-03
0.101E+02 -.906E+01 0.188E+01 -.101E+02 0.906E+01 -.187E+01 -.661E-02 -.106E-01 0.445E-02 -.772E-04 -.167E-03 0.810E-04
0.784E+02 0.139E+01 0.780E+02 -.832E+02 0.393E+00 -.831E+02 0.495E+01 -.181E+01 0.499E+01 -.118E-02 0.140E-02 -.277E-04
0.529E+02 -.604E+02 -.455E+02 -.562E+02 0.649E+02 0.446E+02 0.324E+01 -.455E+01 0.935E+00 -.333E-03 0.215E-03 -.887E-04
0.561E+02 0.472E+02 -.613E+02 -.593E+02 -.514E+02 0.628E+02 0.317E+01 0.414E+01 -.144E+01 -.227E-03 0.373E-03 0.136E-04
-.242E+02 -.212E+02 -.901E+02 0.273E+02 0.224E+02 0.945E+02 -.311E+01 -.120E+01 -.435E+01 -.166E-03 0.199E-03 -.632E-04
-.650E+02 0.915E+01 -.750E+02 0.684E+02 -.808E+01 0.793E+02 -.335E+01 -.108E+01 -.423E+01 0.706E-04 0.327E-03 0.141E-03
-.744E+02 0.389E+02 0.125E+02 0.778E+02 -.399E+02 -.170E+02 -.329E+01 0.947E+00 0.443E+01 0.173E-03 0.575E-03 0.385E-03
0.742E+01 0.801E+02 -.477E+02 -.100E+02 -.848E+02 0.489E+02 0.262E+01 0.464E+01 -.114E+01 -.556E-04 0.443E-03 0.398E-03
-.453E+02 -.138E+02 0.642E+02 0.472E+02 0.178E+02 -.673E+02 -.208E+01 -.407E+01 0.308E+01 0.302E-03 0.182E-02 -.143E-03
-.728E+02 0.369E+02 -.279E+02 0.766E+02 -.382E+02 0.318E+02 -.376E+01 0.133E+01 -.394E+01 0.818E-03 0.197E-02 0.124E-02
-.151E+02 0.459E+02 0.574E+02 0.148E+02 -.509E+02 -.603E+02 0.300E+00 0.458E+01 0.284E+01 -.152E-03 0.505E-02 -.198E-03
0.278E+02 0.714E+02 0.269E+02 -.274E+02 -.757E+02 -.304E+02 -.301E+00 0.435E+01 0.347E+01 -.303E-02 0.167E-02 0.201E-02
0.813E+02 0.261E+02 -.284E+02 -.866E+02 -.254E+02 0.304E+02 0.525E+01 -.620E+00 -.199E+01 -.104E-02 0.613E-03 0.694E-03
-.203E+02 0.535E+02 -.620E+02 0.237E+02 -.550E+02 0.662E+02 -.341E+01 0.159E+01 -.422E+01 -.769E-03 0.873E-03 0.160E-02
0.428E+03 -.207E+03 -.279E+02 -.425E+03 0.232E+03 0.120E+01 -.291E+01 -.259E+02 0.267E+02 -.628E-02 0.431E-02 -.497E-03
-.502E+02 0.170E+03 0.968E+02 0.513E+02 -.173E+03 -.974E+02 -.120E+01 0.363E+01 0.539E+00 -.333E-03 -.106E-02 0.439E-03
-.808E+02 -.259E+02 -.225E+03 0.880E+02 0.410E+02 0.217E+03 -.715E+01 -.152E+02 0.871E+01 -.767E-03 0.211E-02 0.113E-02
0.101E+03 0.686E+02 0.572E+02 -.969E+02 -.565E+02 -.446E+02 -.368E+01 -.121E+02 -.127E+02 -.449E-02 0.746E-02 0.286E-02
-----------------------------------------------------------------------------------------------
0.198E+02 0.352E+02 -.210E+02 -.426E-12 0.568E-13 -.227E-12 -.198E+02 -.352E+02 0.209E+02 -.311E-01 0.610E-01 0.243E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.72637 7.72630 8.23817 -0.053383 -0.046780 -0.004104
8.75060 9.07970 6.74036 0.038752 -0.019889 -0.044334
8.75448 10.50738 7.31229 0.083193 -0.081163 -0.002317
9.93033 10.57275 8.30502 -0.057161 -0.085057 0.008500
10.89834 9.42857 7.88697 -0.012128 0.013108 -0.053403
10.24610 8.74785 6.66455 -0.056587 0.052621 0.081520
7.96473 8.91920 5.44688 0.059938 0.013604 0.014638
7.64161 7.83088 11.28313 0.085961 -0.091332 -0.070962
9.40071 6.42359 10.36304 -0.105325 0.121167 0.110422
9.02940 4.80276 6.55702 0.016796 0.412919 0.215494
7.23436 3.89445 7.86753 -0.000752 0.113316 0.092805
8.96640 11.15870 6.44032 -0.030967 0.002853 0.004834
7.79646 10.85161 7.72128 -0.078125 -0.042685 0.035470
10.41538 11.55710 8.28612 -0.003505 0.020834 -0.018992
9.57485 10.41623 9.33511 0.009719 -0.007708 -0.010531
11.90216 9.79964 7.63960 0.001133 -0.000553 0.016196
11.02257 8.71519 8.71433 0.002695 -0.036669 0.013986
10.47103 7.67695 6.58392 0.048146 -0.051410 -0.026182
10.61092 9.21589 5.73260 0.058488 0.020753 -0.059566
8.41675 9.57351 4.68019 -0.012455 0.002941 -0.023702
6.91449 9.22083 5.56143 -0.038039 -0.008801 -0.001846
7.99733 7.89025 5.06165 -0.005365 -0.031703 -0.055374
5.45385 8.43540 9.25311 0.056080 0.034924 -0.140883
2.31914 11.22550 7.52440 -0.002021 -0.017200 0.007762
7.04150 5.36636 6.47804 0.119865 -0.029195 -0.131006
7.01116 8.70732 11.08567 -0.035626 0.032897 -0.012073
6.99514 6.97787 11.56715 -0.021418 -0.009057 0.046913
8.27748 8.06384 12.15565 0.017769 0.005712 0.017992
10.06516 6.64640 11.21631 0.024510 -0.012023 0.014724
10.02730 6.25235 9.47861 0.096404 -0.042886 -0.057163
8.86109 5.48629 10.59276 0.046153 -0.081044 0.042632
9.41778 5.64101 5.95460 -0.181073 -0.085297 0.042075
9.75345 4.57077 7.35222 0.005387 0.041321 -0.046526
8.93782 3.86519 5.95195 0.017246 -0.369983 -0.046013
7.27258 3.03999 7.15429 0.059862 0.119812 -0.029302
6.21612 4.04239 8.24632 -0.027125 0.057317 0.018862
7.90297 3.61972 8.69396 -0.004642 0.143151 0.051187
6.02664 8.75407 8.52854 -0.089496 -0.158561 0.011164
8.97572 1.98048 5.96677 -0.134102 0.247763 -0.019717
8.49823 7.54803 10.13682 0.037665 -0.127415 0.090466
7.73371 5.12150 7.19327 0.063528 -0.020601 -0.083645
-----------------------------------------------------------------------------------
total drift: 0.017588 0.001472 -0.020722
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -210.3088042354 eV
energy without entropy= -210.1732850742 energy(sigma->0) = -210.26363118
d Force =-0.1489667E+00[-0.820E-01,-0.216E+00] d Energy =-0.1112780E+00-0.377E-01
d Force = 0.1934100E+02[ 0.125E+02, 0.261E+02] d Ewald = 0.1892656E+02 0.414E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.412E-01 g(Stress)= 0.000E+00
retain information from N= 15 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 15.8493
eigenvalue spectrum of G is129.1792 37.0832 37.0832 20.2172 3.3407 2.3848 2.3848 1.4778 1.4778 1.5876
0.3815 0.3815 0.3749 0.2032 0.1814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 1) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1997355E+00 (-0.7433581E+01)
number of electron 102.0000009 magnetization
augmentation part 10.4789460 magnetization
free energy = -0.210109064499E+03 energy without entropy= -0.209973130226E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 2) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2512798E+01 (-0.1286816E+01)
number of electron 102.0000019 magnetization
augmentation part 10.8159938 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2026
0.2026
free energy = -0.212621862023E+03 energy without entropy= -0.212662112308E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 3) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.2314236E+01 (-0.1319583E+00)
number of electron 102.0000020 magnetization
augmentation part 10.6386513 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3486
0.3486 0.3486
free energy = -0.210307625582E+03 energy without entropy= -0.210244116752E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 4) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1832505E+00 (-0.4123672E+00)
number of electron 102.0000010 magnetization
augmentation part 10.3243552 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3673
0.6103 0.2458 0.2458
free energy = -0.210490876120E+03 energy without entropy= -0.210374374998E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 5) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1634093E+00 (-0.2158016E+00)
number of electron 102.0000016 magnetization
augmentation part 10.6455780 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4591
0.7098 0.7098 0.2083 0.2083
free energy = -0.210327466785E+03 energy without entropy= -0.210243296986E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 6) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.5909821E-01 (-0.2054161E+00)
number of electron 102.0000012 magnetization
augmentation part 10.3928857 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4489
0.8373 0.8373 0.2281 0.2281 0.1136
free energy = -0.210386564994E+03 energy without entropy= -0.210275900831E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 7) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.4592913E-01 (-0.5491188E-02)
number of electron 102.0000011 magnetization
augmentation part 10.3675018 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5652
1.4061 0.6551 0.6551 0.2310 0.2310 0.2131
free energy = -0.210432494128E+03 energy without entropy= -0.210335569682E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 8) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.9398390E-01 (-0.8627623E-03)
number of electron 102.0000012 magnetization
augmentation part 10.3837204 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6529
1.8522 0.9816 0.5465 0.5465 0.2288 0.2288 0.1860
free energy = -0.210338510226E+03 energy without entropy= -0.210225193901E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 9) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.6150383E-01 (-0.5729994E-01)
number of electron 102.0000014 magnetization
augmentation part 10.5452548 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6641
2.1451 0.9817 0.5482 0.5482 0.4505 0.2277 0.2277 0.1837
free energy = -0.210277006397E+03 energy without entropy= -0.210157065055E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 10) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.1313734E-01 (-0.1897565E-03)
number of electron 102.0000014 magnetization
augmentation part 10.5636958 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7229
2.2437 1.1705 0.8369 0.6170 0.6170 0.2282 0.2282 0.3796 0.1850
free energy = -0.210290143733E+03 energy without entropy= -0.210177677260E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 11) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.6240995E-02 (-0.3045058E-03)
number of electron 102.0000014 magnetization
augmentation part 10.5195945 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7416
2.2847 1.4195 0.9038 0.6189 0.6189 0.5409 0.2282 0.2282 0.1849 0.3878
free energy = -0.210283902737E+03 energy without entropy= -0.210155843304E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 12) ---------------------------------------