vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.04.13 21:35:00
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = structure opt. SiCONB type 4 (SiO)2B(NC-Si) from job 1732
PREC = Normal
ENCUT = 400.000
IBRION = 2
NSW = 800
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.77 0.75 0.82 0.32
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE B 06Sep2000
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE 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 N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE B 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 22.11
optimisation between [QCUT,QGAM] = [ 10.17, 20.34] = [ 28.97,115.86] Ry
Optimized for a Real-space Cutoff 1.19 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.171 53.033 0.46E-03 0.34E-03 0.19E-06
0 7 10.171 34.740 0.46E-03 0.33E-03 0.19E-06
1 7 10.171 30.949 0.41E-03 0.76E-03 0.13E-06
1 7 10.171 19.518 0.38E-03 0.69E-03 0.12E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE B 06Sep2000 :
energy of atom 5 EATOM= -71.1703
kinetic energy error for atom= 0.0020 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 6 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: structure opt. SiCONB type 4 (SiO)2B(NC-
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 0.510 0.646 0.837- 26 1.59 27 1.69 6 2.30
2 0.788 0.533 0.819- 42 1.76 6 2.31 17 2.34
3 0.368 0.460 0.023- 28 1.63 31 1.67 27 1.73
4 0.210 0.812 0.267- 43 1.67 50 1.69
5 0.683 0.829 0.024- 33 1.64 26 1.64 64 1.73 57 1.84
6 0.618 0.539 0.669- 34 1.65 32 1.67 1 2.30 2 2.31
7 0.217 0.113 0.501- 55 1.65 29 1.66 70 1.69 65 1.70
8 0.517 0.446 0.255- 28 1.41 46 1.81 68 1.84 61 1.90
9 0.539 0.110 0.927- 36 1.62 38 1.65 35 1.68 57 1.82
10 0.016 0.489 0.541- 54 1.64 53 1.64 52 1.65 66 1.76
11 0.436 0.006 0.680- 35 1.65 39 1.66 48 1.68 65 1.69
12 0.217 0.245 0.970- 41 1.63 30 1.64 31 1.66 59 1.85
13 0.994 0.111 0.880- 45 1.64 56 1.65 41 1.66 60 1.84
14 0.845 0.879 0.415- 37 1.62 49 1.65 62 1.82 58 1.84
15 0.603 0.162 0.208- 51 1.64 36 1.65 68 1.70 69 1.76
16 0.979 0.700 0.074- 43 1.67 40 1.69 64 1.72 63 1.88
17 0.868 0.340 0.723- 45 1.65 53 1.66 44 1.68 2 2.34
18 0.602 0.254 0.685- 39 1.62 44 1.63 38 1.63 32 1.65
19 0.152 0.205 0.242- 30 1.65 29 1.69 25 2.52
20 0.578 0.804 0.533- 34 1.63 47 1.64 48 1.69 62 1.81
21 0.025 0.935 0.642- 49 1.66 70 1.72 67 1.73 60 1.83
22 0.497 0.877 0.253- 33 1.62 51 1.64 47 1.64 50 1.64
23 0.025 0.683 0.771- 42 1.64 52 1.66 40 1.66 67 1.75
24 0.817 0.589 0.323- 37 1.63 46 1.64 54 1.66 63 1.87
25 0.922 0.133 0.183- 56 1.68 69 1.74 58 1.83 19 2.52
26 0.615 0.734 0.913- 1 1.59 5 1.64
27 0.378 0.602 0.929- 1 1.69 3 1.73
28 0.496 0.458 0.119- 8 1.41 3 1.63
29 0.199 0.081 0.342- 7 1.66 19 1.69
30 0.237 0.167 0.109- 12 1.64 19 1.65
31 0.353 0.325 0.930- 12 1.66 3 1.67
32 0.542 0.397 0.636- 18 1.65 6 1.67
33 0.594 0.797 0.155- 22 1.62 5 1.64
34 0.615 0.649 0.550- 20 1.63 6 1.65
35 0.419 0.042 0.837- 11 1.65 9 1.68
36 0.510 0.163 0.074- 9 1.62 15 1.65
37 0.803 0.748 0.334- 14 1.62 24 1.63
38 0.594 0.239 0.845- 18 1.63 9 1.65
39 0.526 0.129 0.621- 18 1.62 11 1.66
40 0.051 0.657 0.931- 23 1.66 16 1.69
41 0.153 0.142 0.864- 12 1.63 13 1.66
42 0.864 0.675 0.758- 23 1.64 2 1.76
43 0.102 0.780 0.147- 4 1.67 16 1.67
44 0.756 0.246 0.645- 18 1.63 17 1.68
45 0.920 0.251 0.848- 13 1.64 17 1.65
46 0.672 0.521 0.302- 24 1.64 8 1.81
47 0.486 0.808 0.399- 22 1.64 20 1.64
48 0.496 0.853 0.669- 11 1.68 20 1.69
49 0.966 0.845 0.519- 14 1.65 21 1.66
50 0.347 0.871 0.193- 22 1.64 4 1.69
51 0.570 0.019 0.275- 15 1.64 22 1.64
52 0.078 0.571 0.666- 10 1.65 23 1.66
53 0.982 0.345 0.606- 10 1.64 17 1.66
54 0.884 0.541 0.463- 10 1.64 24 1.66
55 0.273 0.265 0.508- 72 1.49 7 1.65
56 0.966 0.072 0.036- 13 1.65 25 1.68
57 0.671 0.989 0.940- 86 1.09 79 1.10 9 1.82 5 1.84
58 0.916 0.015 0.319- 87 1.10 80 1.11 25 1.83 14 1.84
59 0.116 0.391 0.012- 88 1.10 81 1.10 12 1.85
60 0.916 0.986 0.775- 89 1.09 82 1.09 21 1.83 13 1.84
61 0.397 0.547 0.357- 90 1.07 83 1.09 71 1.45 8 1.90
62 0.708 0.926 0.520- 84 1.09 91 1.09 20 1.81 14 1.82
63 0.921 0.557 0.175- 85 1.10 92 1.10 24 1.87 16 1.88
64 0.850 0.808 0.046- 73 1.03 16 1.72 5 1.73
65 0.315 0.995 0.566- 74 1.02 11 1.69 7 1.70
66 0.129 0.461 0.412- 94 1.08 72 1.46 10 1.76
67 0.119 0.820 0.726- 75 1.02 21 1.73 23 1.75
68 0.552 0.278 0.316- 76 1.02 15 1.70 8 1.84
69 0.765 0.199 0.160- 77 1.03 25 1.74 15 1.76
70 0.076 0.086 0.584- 78 1.02 7 1.69 21 1.72
71 0.373 0.483 0.483- 93 1.09 61 1.45 72 1.51
72 0.247 0.406 0.472- 66 1.46 55 1.49 71 1.51
73 0.891 0.900 0.039- 64 1.03
74 0.314 0.908 0.515- 65 1.02
75 0.196 0.784 0.672- 67 1.02
76 0.498 0.246 0.395- 68 1.02
77 0.762 0.266 0.084- 69 1.03
78 0.010 0.162 0.591- 70 1.02
79 0.689 0.955 0.839- 57 1.10
80 0.921 0.088 0.400- 58 1.11
81 0.085 0.446 0.925- 59 1.10
82 0.831 0.041 0.738- 60 1.09
83 0.442 0.642 0.376- 61 1.09
84 0.745 0.943 0.620- 62 1.09
85 0.005 0.498 0.209- 63 1.10
86 0.756 0.049 0.968- 57 1.09
87 0.020 0.981 0.319- 58 1.10
88 0.027 0.367 0.067- 59 1.10
89 0.882 0.902 0.832- 60 1.09
90 0.306 0.560 0.305- 61 1.07
91 0.660 0.017 0.487- 62 1.09
92 0.863 0.495 0.107- 63 1.10
93 0.357 0.560 0.556- 71 1.09
94 0.087 0.384 0.352- 66 1.08
LATTYP: Found a simple cubic cell.
ALAT = 10.1600000000
Lattice vectors:
A1 = ( 10.1600000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.1600000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.1600000000)
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 : 1048.7721
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
position of ions in fractional coordinates (direct lattice)
0.509987800 0.645560790 0.837096770
0.787702820 0.532880640 0.819494370
0.367654630 0.460346490 0.022580480
0.210189270 0.811718000 0.266964490
0.683155000 0.829096370 0.024471370
0.617543980 0.538615470 0.669484600
0.216524280 0.113151910 0.500989240
0.517198170 0.445553980 0.255472010
0.539396540 0.109836440 0.926944700
0.015690550 0.488986590 0.540620940
0.435910970 0.006148240 0.679756550
0.216639100 0.245087710 0.969992800
0.993946940 0.111024840 0.880328590
0.845406720 0.879462150 0.415304070
0.602718930 0.162261580 0.207511210
0.978709280 0.700213510 0.073559250
0.868100830 0.339743150 0.722790060
0.601583570 0.254290030 0.685395230
0.151954550 0.205212020 0.242297330
0.577711990 0.804035590 0.532584880
0.025215220 0.934636700 0.642317980
0.497067330 0.876932730 0.253247050
0.024674690 0.683226870 0.771428650
0.816724520 0.589250210 0.322546330
0.921583670 0.133242940 0.183129500
0.614685250 0.734127110 0.913437800
0.378006280 0.602074990 0.929018490
0.495682350 0.457957600 0.119047930
0.198622890 0.081045140 0.342111730
0.237413080 0.167201090 0.109287610
0.352773260 0.325226600 0.929505350
0.541645910 0.396857910 0.635668850
0.593777340 0.796545710 0.154782210
0.614824670 0.648546170 0.550436750
0.418631890 0.042232050 0.837273330
0.510054840 0.163435470 0.074389060
0.802781820 0.748330230 0.334435830
0.593769060 0.239308610 0.844895940
0.525802310 0.129108990 0.620840280
0.050645040 0.656714080 0.930500260
0.153070190 0.142424410 0.863970190
0.864066450 0.675467850 0.757965260
0.102275300 0.779910330 0.147461370
0.756326870 0.246445390 0.645420100
0.920034150 0.250982740 0.848373670
0.671837140 0.521425830 0.301653720
0.486123910 0.808466010 0.399350520
0.496213050 0.853043770 0.668538350
0.965863400 0.845089030 0.519230760
0.347038560 0.871110010 0.193092110
0.569833530 0.019448660 0.275429310
0.078312840 0.570503730 0.666382230
0.982189120 0.344961500 0.605864070
0.884404500 0.541004240 0.463034840
0.273043890 0.265407270 0.508032730
0.965794410 0.072198390 0.035962760
0.671050940 0.989260100 0.940168150
0.916403370 0.014661280 0.318804500
0.116312160 0.390877760 0.011974180
0.916048990 0.986172100 0.775437190
0.396879460 0.546985110 0.357324560
0.707515250 0.925977470 0.520445740
0.920737680 0.556654070 0.174677910
0.850240620 0.807604260 0.046409770
0.315381730 0.994775220 0.566133850
0.128840450 0.461340700 0.412000000
0.119299970 0.819768240 0.726497340
0.552325910 0.278238200 0.316431890
0.764936640 0.199400640 0.160496810
0.075762190 0.085799520 0.584325580
0.373185220 0.483287560 0.483093010
0.246504370 0.405526120 0.472418610
0.891422280 0.900262340 0.038675450
0.313890280 0.907780990 0.515452250
0.196393700 0.784319680 0.671945000
0.498498520 0.245705180 0.394828740
0.761688860 0.265693270 0.084011540
0.010115700 0.161687220 0.590606450
0.688998490 0.955429170 0.839040890
0.920527660 0.087993310 0.400212450
0.084731540 0.446243150 0.924910620
0.831037380 0.040670380 0.737826800
0.442055780 0.642335570 0.376300580
0.744669300 0.942848680 0.619888750
0.004597690 0.498103960 0.209299920
0.755966800 0.049326790 0.968137400
0.019657600 0.980569220 0.318708400
0.026800150 0.367014130 0.067162190
0.881646800 0.901545730 0.832199760
0.306340530 0.559857400 0.304927570
0.660380680 0.016714940 0.486972070
0.863038060 0.494521660 0.106861820
0.357179920 0.559961300 0.555723610
0.086932390 0.383738190 0.352006690
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
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.049212598 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.049212598 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.049212598 0.000000000 0.000000000 0.500000000
Length of vectors
0.049212598 0.049212598 0.049212598
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.049213 0.000000 0.000000 1.000000
0.000000 0.049213 0.000000 1.000000
0.000000 0.000000 0.049213 1.000000
0.049213 0.049213 0.000000 1.000000
0.000000 0.049213 0.049213 1.000000
0.049213 0.000000 0.049213 1.000000
0.049213 0.049213 0.049213 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 240
number of dos NEDOS = 301 number of ions NIONS = 94
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 125000
max r-space proj IRMAX = 2286 max aug-charges IRDMAX= 4184
dimension x,y,z NGX = 50 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100
support grid NGXF= 100 NGYF= 100 NGZF= 100
ions per type = 25 31 7 8 1 22
NGX,Y,Z is equivalent to a cutoff of 8.18, 8.18, 8.18 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.36, 16.36, 16.36 a.u.
SYSTEM = structure opt. SiCONB type 4 (SiO)2B(NC-
POSCAR = structure opt. SiCONB type 4 (SiO)2B(NC-
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. 16.57 16.57 16.57*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 800 number of steps for IOM
NBLOCK = 1; KBLOCK = 800 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.236E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 12.01 14.00 10.81 1.00
Ionic Valenz
ZVAL = 4.00 6.00 4.00 5.00 3.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.75 0.82 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00 1.00
NELECT = 379.0000 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 = 0.10E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 11.16 75.29
Fermi-wavevector in a.u.,A,eV,Ry = 1.166078 2.203568 18.500351 1.359737
Thomas-Fermi vector in A = 2.302596
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 50
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 : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.04921260 0.00000000 0.00000000 0.125
0.00000000 0.04921260 0.00000000 0.125
0.00000000 0.00000000 0.04921260 0.125
0.04921260 0.04921260 0.00000000 0.125
0.00000000 0.04921260 0.04921260 0.125
0.04921260 0.00000000 0.04921260 0.125
0.04921260 0.04921260 0.04921260 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.50998780 0.64556079 0.83709677
0.78770282 0.53288064 0.81949437
0.36765463 0.46034649 0.02258048
0.21018927 0.81171800 0.26696449
0.68315500 0.82909637 0.02447137
0.61754398 0.53861547 0.66948460
0.21652428 0.11315191 0.50098924
0.51719817 0.44555398 0.25547201
0.53939654 0.10983644 0.92694470
0.01569055 0.48898659 0.54062094
0.43591097 0.00614824 0.67975655
0.21663910 0.24508771 0.96999280
0.99394694 0.11102484 0.88032859
0.84540672 0.87946215 0.41530407
0.60271893 0.16226158 0.20751121
0.97870928 0.70021351 0.07355925
0.86810083 0.33974315 0.72279006
0.60158357 0.25429003 0.68539523
0.15195455 0.20521202 0.24229733
0.57771199 0.80403559 0.53258488
0.02521522 0.93463670 0.64231798
0.49706733 0.87693273 0.25324705
0.02467469 0.68322687 0.77142865
0.81672452 0.58925021 0.32254633
0.92158367 0.13324294 0.18312950
0.61468525 0.73412711 0.91343780
0.37800628 0.60207499 0.92901849
0.49568235 0.45795760 0.11904793
0.19862289 0.08104514 0.34211173
0.23741308 0.16720109 0.10928761
0.35277326 0.32522660 0.92950535
0.54164591 0.39685791 0.63566885
0.59377734 0.79654571 0.15478221
0.61482467 0.64854617 0.55043675
0.41863189 0.04223205 0.83727333
0.51005484 0.16343547 0.07438906
0.80278182 0.74833023 0.33443583
0.59376906 0.23930861 0.84489594
0.52580231 0.12910899 0.62084028
0.05064504 0.65671408 0.93050026
0.15307019 0.14242441 0.86397019
0.86406645 0.67546785 0.75796526
0.10227530 0.77991033 0.14746137
0.75632687 0.24644539 0.64542010
0.92003415 0.25098274 0.84837367
0.67183714 0.52142583 0.30165372
0.48612391 0.80846601 0.39935052
0.49621305 0.85304377 0.66853835
0.96586340 0.84508903 0.51923076
0.34703856 0.87111001 0.19309211
0.56983353 0.01944866 0.27542931
0.07831284 0.57050373 0.66638223
0.98218912 0.34496150 0.60586407
0.88440450 0.54100424 0.46303484
0.27304389 0.26540727 0.50803273
0.96579441 0.07219839 0.03596276
0.67105094 0.98926010 0.94016815
0.91640337 0.01466128 0.31880450
0.11631216 0.39087776 0.01197418
0.91604899 0.98617210 0.77543719
0.39687946 0.54698511 0.35732456
0.70751525 0.92597747 0.52044574
0.92073768 0.55665407 0.17467791
0.85024062 0.80760426 0.04640977
0.31538173 0.99477522 0.56613385
0.12884045 0.46134070 0.41200000
0.11929997 0.81976824 0.72649734
0.55232591 0.27823820 0.31643189
0.76493664 0.19940064 0.16049681
0.07576219 0.08579952 0.58432558
0.37318522 0.48328756 0.48309301
0.24650437 0.40552612 0.47241861
0.89142228 0.90026234 0.03867545
0.31389028 0.90778099 0.51545225
0.19639370 0.78431968 0.67194500
0.49849852 0.24570518 0.39482874
0.76168886 0.26569327 0.08401154
0.01011570 0.16168722 0.59060645
0.68899849 0.95542917 0.83904089
0.92052766 0.08799331 0.40021245
0.08473154 0.44624315 0.92491062
0.83103738 0.04067038 0.73782680
0.44205578 0.64233557 0.37630058
0.74466930 0.94284868 0.61988875
0.00459769 0.49810396 0.20929992
0.75596680 0.04932679 0.96813740
0.01965760 0.98056922 0.31870840
0.02680015 0.36701413 0.06716219
0.88164680 0.90154573 0.83219976
0.30634053 0.55985740 0.30492757
0.66038068 0.01671494 0.48697207
0.86303806 0.49452166 0.10686182
0.35717992 0.55996130 0.55572361
0.08693239 0.38373819 0.35200669
position of ions in cartesian coordinates (Angst):
5.18147605 6.55889763 8.50490318
8.00306065 5.41406730 8.32606280
3.73537104 4.67712034 0.22941768
2.13552298 8.24705488 2.71235922
6.94085480 8.42361912 0.24862912
6.27424684 5.47233318 6.80196354
2.19988668 1.14962341 5.09005068
5.25473341 4.52682844 2.59559562
5.48026885 1.11593823 9.41775815
0.15941599 4.96810375 5.49270875
4.42885546 0.06246612 6.90632655
2.20105326 2.49009113 9.85512685
10.09850091 1.12801237 8.94413847
8.58933228 8.93533544 4.21948935
6.12362433 1.64857765 2.10831389
9.94368628 7.11416926 0.74736198
8.81990443 3.45179040 7.34354701
6.11208907 2.58358670 6.96361554
1.54385823 2.08495412 2.46174087
5.86955382 8.16900159 5.41106238
0.25618664 9.49590887 6.52595068
5.05020407 8.90963654 2.57299003
0.25069485 6.94158500 7.83771508
8.29792112 5.98678213 3.27707071
9.36329009 1.35374827 1.86059572
6.24520214 7.45873144 9.28052805
3.84054380 6.11708190 9.43882786
5.03613268 4.65284922 1.20952697
2.01800856 0.82341862 3.47585518
2.41211689 1.69876307 1.11036212
3.58417632 3.30430226 9.44377436
5.50312245 4.03207637 6.45839552
6.03277777 8.09290441 1.57258725
6.24661865 6.58922909 5.59243738
4.25330000 0.42907763 8.50669703
5.18215717 1.66050438 0.75579285
8.15626329 7.60303514 3.39786803
6.03269365 2.43137548 8.58414275
5.34215147 1.31174734 6.30773724
0.51455361 6.67221505 9.45388264
1.55519313 1.44703201 8.77793713
8.77891513 6.86275336 7.70092704
1.03911705 7.92388895 1.49820752
7.68428100 2.50388516 6.55746822
9.34754696 2.54998464 8.61947649
6.82586534 5.29768643 3.06480180
4.93901893 8.21401466 4.05740128
5.04152459 8.66692470 6.79234964
9.81317214 8.58610454 5.27538452
3.52591177 8.85047770 1.96181584
5.78950866 0.19759839 2.79836179
0.79565845 5.79631790 6.77044346
9.97904146 3.50480884 6.15557895
8.98554972 5.49660308 4.70443397
2.77412592 2.69653786 5.16161254
9.81247121 0.73353564 0.36538164
6.81787755 10.05088262 9.55210840
9.31065824 0.14895860 3.23905372
1.18173155 3.97131804 0.12165767
9.30705774 10.01950854 7.87844185
4.03229531 5.55736872 3.63041753
7.18835494 9.40793110 5.28772872
9.35469483 5.65560535 1.77472757
8.63844470 8.20525928 0.47152326
3.20427838 10.10691624 5.75191992
1.30901897 4.68722151 4.18592000
1.21208770 8.32884532 7.38121297
5.61163125 2.82690011 3.21494800
7.77175626 2.02591050 1.63064759
0.76974385 0.87172312 5.93674789
3.79156184 4.91020161 4.90822498
2.50448440 4.12014538 4.79977308
9.05685036 9.14666537 0.39294257
3.18912524 9.22305486 5.23699486
1.99535999 7.96868795 6.82696120
5.06474496 2.49636463 4.01146000
7.73875882 2.69944362 0.85355725
0.10277551 1.64274216 6.00056153
7.00022466 9.70716037 8.52465544
9.35256103 0.89401203 4.06615849
0.86087245 4.53383040 9.39709190
8.44333978 0.41321106 7.49632029
4.49128672 6.52612939 3.82321389
7.56584009 9.57934259 6.29806970
0.04671253 5.06073623 2.12648719
7.68062269 0.50116019 9.83627598
0.19972122 9.96258328 3.23807734
0.27228952 3.72886356 0.68236785
8.95753149 9.15970462 8.45514956
3.11241978 5.68815118 3.09806411
6.70946771 0.16982379 4.94763623
8.76846669 5.02434007 1.08571609
3.62894799 5.68920681 5.64615188
0.88323308 3.89878001 3.57638797
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 19093
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 19066
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 19066
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 19066
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 19072
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 19072
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 19072
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 19064
maximum and minimum number of plane-waves per node : 19093 19064
maximum number of plane-waves: 19093
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -17 IYMIN= -17 IZMIN= -17
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 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 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 229435. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 10721. kBytes
fftplans : 9085. kBytes
grid : 27400. kBytes
one-center: 288. kBytes
wavefun : 151941. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 379.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2188
Maximum index for augmentation-charges 1002 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.174
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.1970061E+04 (-0.1634910E+05)
number of electron 379.0000000 magnetization
augmentation part 379.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 477.37766585
Ewald energy TEWEN = -11968.39455588
-Hartree energ DENC = -7075.93116850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 956.43931927
PAW double counting = 15435.69342063 -15064.47387034
entropy T*S EENTRO = 0.00058465
eigenvalues EBANDS = -258.84206682
atomic energy EATOM = 19468.19153671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1970.06086557 eV
energy without entropy = 1970.06028092 energy(sigma->0) = 1970.06067069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4688
total energy-change (2. order) :-0.2471816E+04 (-0.2393403E+04)
number of electron 379.0000000 magnetization
augmentation part 379.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 477.37766585
Ewald energy TEWEN = -11968.39455588
-Hartree energ DENC = -7075.93116850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 956.43931927
PAW double counting = 15435.69342063 -15064.47387034
entropy T*S EENTRO = -0.05256283
eigenvalues EBANDS = -2730.60475648
atomic energy EATOM = 19468.19153671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -501.75497157 eV
energy without entropy = -501.70240874 energy(sigma->0) = -501.73745062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 4520
total energy-change (2. order) :-0.2000684E+03 (-0.1986501E+03)
number of electron 379.0000000 magnetization
augmentation part 379.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 477.37766585
Ewald energy TEWEN = -11968.39455588
-Hartree energ DENC = -7075.93116850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 956.43931927
PAW double counting = 15435.69342063 -15064.47387034
entropy T*S EENTRO = -0.05437994
eigenvalues EBANDS = -2930.67136677
atomic energy EATOM = 19468.19153671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -701.82339896 eV
energy without entropy = -701.76901902 energy(sigma->0) = -701.80527231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 4584
total energy-change (2. order) :-0.4176796E+01 (-0.4159380E+01)
number of electron 379.0000000 magnetization
augmentation part 379.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 477.37766585
Ewald energy TEWEN = -11968.39455588
-Hartree energ DENC = -7075.93116850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 956.43931927
PAW double counting = 15435.69342063 -15064.47387034
entropy T*S EENTRO = -0.05558848
eigenvalues EBANDS = -2934.84695404
atomic energy EATOM = 19468.19153671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -706.00019477 eV
energy without entropy = -705.94460629 energy(sigma->0) = -705.98166528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 4600
total energy-change (2. order) :-0.1176178E+00 (-0.1174464E+00)
number of electron 378.9999922 magnetization
augmentation part 24.4269318 magnetization
Broyden mixing:
rms(total) = 0.64294E+01 rms(broyden)= 0.64261E+01
rms(prec ) = 0.79197E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 477.37766585
Ewald energy TEWEN = -11968.39455588
-Hartree energ DENC = -7075.93116850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 956.43931927
PAW double counting = 15435.69342063 -15064.47387034
entropy T*S EENTRO = -0.05557982
eigenvalues EBANDS = -2934.96458053
atomic energy EATOM = 19468.19153671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -706.11781260 eV
energy without entropy = -706.06223278 energy(sigma->0) = -706.09928599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 4344
total energy-change (2. order) : 0.7986026E+02 (-0.3226882E+02)
number of electron 378.9999937 magnetization
augmentation part 18.8205182 magnetization
Broyden mixing:
rms(total) = 0.30794E+01 rms(broyden)= 0.30778E+01
rms(prec ) = 0.32920E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1084
1.1084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 477.37766585
Ewald energy TEWEN = -11968.39455588
-Hartree energ DENC = -7833.49706087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1007.12433312
PAW double counting = 27119.43820049 -26760.37155882
entropy T*S EENTRO = -0.05417325
eigenvalues EBANDS = -2136.07194385
atomic energy EATOM = 19468.19153671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -626.25755649 eV
energy without entropy = -626.20338324 energy(sigma->0) = -626.23949874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 4768
total energy-change (2. order) : 0.1762103E+01 (-0.1443372E+01)
number of electron 378.9999938 magnetization
augmentation part 18.4860639 magnetization
Broyden mixing:
rms(total) = 0.13504E+01 rms(broyden)= 0.13503E+01
rms(prec ) = 0.14865E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2496
1.1462 1.3529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 477.37766585
Ewald energy TEWEN = -11968.39455588
-Hartree energ DENC = -7929.87366353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1014.44401626
PAW double counting = 39120.82875333 -38761.98094812
entropy T*S EENTRO = -0.05096597
eigenvalues EBANDS = -2045.03729184
atomic energy EATOM = 19468.19153671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -624.49545319 eV
energy without entropy = -624.44448722 energy(sigma->0) = -624.47846453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 4528
total energy-change (2. order) : 0.4823050E+00 (-0.2166867E+00)
number of electron 378.9999938 magnetization
augmentation part 18.6114632 magnetization
Broyden mixing:
rms(total) = 0.54830E+00 rms(broyden)= 0.54826E+00
rms(prec ) = 0.61663E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4648
2.2969 1.0488 1.0488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 477.37766585
Ewald energy TEWEN = -11968.39455588
-Hartree energ DENC = -7979.56317816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1018.42847378
PAW double counting = 45875.95840944 -45517.63203960
entropy T*S EENTRO = -0.05041523
eigenvalues EBANDS = -1998.32904507
atomic energy EATOM = 19468.19153671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -624.01314814 eV
energy without entropy = -623.96273291 energy(sigma->0) = -623.99634307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 4600
total energy-change (2. order) : 0.3785866E-01 (-0.4292205E-01)
number of electron 378.9999938 magnetization
augmentation part 18.5469928 magnetization
Broyden mixing:
rms(total) = 0.11108E+00 rms(broyden)= 0.11104E+00
rms(prec ) = 0.13609E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3814
2.3652 1.2187 0.9709 0.9709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 477.37766585
Ewald energy TEWEN = -11968.39455588
-Hartree energ DENC = -8028.64587104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1022.17451040
PAW double counting = 50179.18843644 -49821.42599107
entropy T*S EENTRO = -0.05150632
eigenvalues EBANDS = -1952.38951457
atomic energy EATOM = 19468.19153671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -623.97528948 eV
energy without entropy = -623.92378315 energy(sigma->0) = -623.95812070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 4456
total energy-change (2. order) :-0.1456341E-01 (-0.6220370E-02)
number of electron 378.9999937 magnetization
augmentation part 18.5404082 magnetization
Broyden mixing:
rms(total) = 0.65686E-01 rms(broyden)= 0.65670E-01
rms(prec ) = 0.77340E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3696
2.3656 0.9438 1.0019 1.0019 1.5346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 477.37766585
Ewald energy TEWEN = -11968.39455588
-Hartree energ DENC = -8035.02651632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1022.65554934
PAW double counting = 50522.64652385 -50164.87660118
entropy T*S EENTRO = -0.05214923
eigenvalues EBANDS = -1946.51130604
atomic energy EATOM = 19468.19153671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -623.98985288 eV
energy without entropy = -623.93770365 energy(sigma->0) = -623.97246981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 4432
total energy-change (2. order) :-0.6494969E-02 (-0.1761383E-02)
number of electron 378.9999938 magnetization
augmentation part 18.5504498 magnetization
Broyden mixing:
rms(total) = 0.32828E-01 rms(broyden)= 0.32819E-01
rms(prec ) = 0.40492E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3893
2.4060 2.0057 0.9863 0.9863 0.9100 1.0412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 477.37766585
Ewald energy TEWEN = -11968.39455588
-Hartree energ DENC = -8037.01760893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1022.77712435
PAW double counting = 50401.43851025 -50043.62820671
entropy T*S EENTRO = -0.05247119
eigenvalues EBANDS = -1944.68834230
atomic energy EATOM = 19468.19153671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -623.99634785 eV
energy without entropy = -623.94387666 energy(sigma->0) = -623.97885746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4360
total energy-change (2. order) :-0.2940883E-02 (-0.4627593E-03)
number of electron 378.9999938 magnetization
augmentation part 18.5472070 magnetization
Broyden mixing:
rms(total) = 0.13824E-01 rms(broyden)= 0.13820E-01
rms(prec ) = 0.18318E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4207
2.4973 2.4973 1.0800 1.0800 0.8499 0.9703 0.9703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 477.37766585
Ewald energy TEWEN = -11968.39455588
-Hartree energ DENC = -8039.58126006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1022.93599055
PAW double counting = 50339.52267404 -49981.70174816
entropy T*S EENTRO = -0.05267490
eigenvalues EBANDS = -1942.29691690
atomic energy EATOM = 19468.19153671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -623.99928874 eV
energy without entropy = -623.94661384 energy(sigma->0) = -623.98173044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 4672
total energy-change (2. order) :-0.8331323E-03 (-0.1564344E-03)
number of electron 378.9999938 magnetization
augmentation part 18.5484381 magnetization
Broyden mixing:
rms(total) = 0.47345E-02 rms(broyden)= 0.47302E-02
rms(prec ) = 0.68935E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4092
2.6493 2.4340 1.2385 1.0253 1.0253 0.8491 1.0262 1.0262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 477.37766585
Ewald energy TEWEN = -11968.39455588
-Hartree energ DENC = -8040.52854642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1022.98639120
PAW double counting = 50269.64603305 -49911.80696973
entropy T*S EENTRO = -0.05276517
eigenvalues EBANDS = -1941.41891148
atomic energy EATOM = 19468.19153671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -624.00012187 eV
energy without entropy = -623.94735669 energy(sigma->0) = -623.98253348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 4512
total energy-change (2. order) :-0.1155038E-03 (-0.4311547E-04)
number of electron 378.9999938 magnetization
augmentation part 18.5485043 magnetization
Broyden mixing:
rms(total) = 0.31860E-02 rms(broyden)= 0.31838E-02
rms(prec ) = 0.43766E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4093
2.7527 2.4528 1.4570 1.0284 1.0284 1.1217 0.8204 1.0110 1.0110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 477.37766585
Ewald energy TEWEN = -11968.39455588
-Hartree energ DENC = -8040.94369192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1023.01015551
PAW double counting = 50268.00209254 -49910.16230781
entropy T*S EENTRO = -0.05277262
eigenvalues EBANDS = -1941.02835976
atomic energy EATOM = 19468.19153671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -624.00023737 eV
energy without entropy = -623.94746476 energy(sigma->0) = -623.98264650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 4248
total energy-change (2. order) :-0.2074485E-04 (-0.6625594E-05)
number of electron 378.9999938 magnetization
augmentation part 18.5481499 magnetization
Broyden mixing:
rms(total) = 0.14122E-02 rms(broyden)= 0.14116E-02
rms(prec ) = 0.20951E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4549
2.9172 2.4294 2.1847 1.0237 1.0237 0.8456 1.0431 1.0431 1.0194 1.0194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 477.37766585
Ewald energy TEWEN = -11968.39455588
-Hartree energ DENC = -8041.15908069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1023.02098186
PAW double counting = 50268.24928041 -49910.40924452
entropy T*S EENTRO = -0.05278750
eigenvalues EBANDS = -1940.82405436
atomic energy EATOM = 19468.19153671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -624.00025812 eV
energy without entropy = -623.94747062 energy(sigma->0) = -623.98266229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3008
total energy-change (2. order) :-0.5900514E-05 (-0.2300769E-05)
number of electron 378.9999938 magnetization
augmentation part 18.5481499 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 477.37766585
Ewald energy TEWEN = -11968.39455588
-Hartree energ DENC = -8041.26411295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1023.02552277
PAW double counting = 50271.98634679 -49914.14637980
entropy T*S EENTRO = -0.05279830
eigenvalues EBANDS = -1940.72348922
atomic energy EATOM = 19468.19153671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -624.00026402 eV
energy without entropy = -623.94746572 energy(sigma->0) = -623.98266458
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -87.2051 2 -84.9848 3 -87.9553 4 -85.9076 5 -86.5061
6 -86.4821 7 -86.3096 8 -86.3686 9 -86.6012 10 -86.8367
11 -87.1402 12 -86.3312 13 -86.5841 14 -85.7804 15 -86.5225
16 -86.2307 17 -86.3233 18 -86.8192 19 -86.1092 20 -86.8344
21 -85.7832 22 -87.0793 23 -86.5579 24 -86.0340 25 -86.2484
26 -73.2786 27 -73.4319 28 -74.6407 29 -72.7471 30 -72.5878
31 -72.9625 32 -72.8359 33 -72.7570 34 -73.1305 35 -73.0082
36 -72.6684 37 -72.2954 38 -72.7069 39 -73.0258 40 -72.2112
41 -72.7608 42 -72.1634 43 -72.4126 44 -72.6186 45 -72.6449
46 -71.4641 47 -73.2131 48 -73.2941 49 -72.1431 50 -72.6133
51 -72.9081 52 -72.8540 53 -72.7070 54 -72.4952 55 -72.7023
56 -72.9361 57 -50.1036 58 -50.1078 59 -50.4747 60 -49.9846
61 -50.5084 62 -49.9022 63 -49.8127 64 -64.7720 65 -65.1472
66 -65.1268 67 -64.6735 68 -64.5504 69 -65.1688 70 -64.5832
71 -64.7281 72 -30.2729 73 -35.6304 74 -36.1670 75 -35.6954
76 -35.3845 77 -35.9977 78 -35.5973 79 -34.5911 80 -34.4598
81 -33.8512 82 -34.4678 83 -33.9454 84 -34.4056 85 -33.9642
86 -34.4544 87 -34.3271 88 -34.2332 89 -34.2856 90 -34.0374
91 -34.2015 92 -33.8898 93 -34.8885 94 -35.4333
E-fermi : 3.9449 XC(G=0): -9.0803 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.4865 2.00000
2 -18.3146 2.00000
3 -18.0833 2.00000
4 -17.8349 2.00000
5 -17.7322 2.00000
6 -17.6958 2.00000
7 -17.6451 2.00000
8 -17.4625 2.00000
9 -17.3811 2.00000
10 -17.2856 2.00000
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14 -16.9826 2.00000
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17 -16.7704 2.00000
18 -16.7252 2.00000
19 -16.6843 2.00000
20 -16.6557 2.00000
21 -16.5968 2.00000
22 -16.5696 2.00000
23 -16.4446 2.00000
24 -16.4122 2.00000
25 -16.3891 2.00000
26 -16.3062 2.00000
27 -16.2739 2.00000
28 -16.1301 2.00000
29 -16.0911 2.00000
30 -15.7432 2.00000
31 -15.1588 2.00000
32 -13.9582 2.00000
33 -13.5557 2.00000
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44 -9.1836 2.00000
45 -8.5274 2.00000
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47 -7.8025 2.00000
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50 -6.9564 2.00000
51 -6.8632 2.00000
52 -6.6650 2.00000
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54 -6.5235 2.00000
55 -6.3612 2.00000
56 -6.1349 2.00000
57 -6.0895 2.00000
58 -5.9399 2.00000
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60 -5.5763 2.00000
61 -5.4151 2.00000
62 -5.2631 2.00000
63 -5.2101 2.00000
64 -5.0283 2.00000
65 -4.8773 2.00000
66 -4.8125 2.00000
67 -4.7714 2.00000
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69 -4.5799 2.00000
70 -4.4770 2.00000
71 -4.4330 2.00000
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74 -4.2006 2.00000
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88 -3.4441 2.00000
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90 -3.3044 2.00000
91 -3.2741 2.00000
92 -3.1858 2.00000
93 -3.1114 2.00000
94 -3.0717 2.00000
95 -2.9722 2.00000
96 -2.9026 2.00000
97 -2.8709 2.00000
98 -2.7963 2.00000
99 -2.6989 2.00000
100 -2.6257 2.00000
101 -2.6002 2.00000
102 -2.5258 2.00000
103 -2.4770 2.00000
104 -2.4419 2.00000
105 -2.3318 2.00000
106 -2.2837 2.00000
107 -2.2693 2.00000
108 -2.2153 2.00000
109 -2.0974 2.00000
110 -2.0317 2.00000
111 -2.0221 2.00000
112 -1.9723 2.00000
113 -1.8732 2.00000
114 -1.7910 2.00000
115 -1.7555 2.00000
116 -1.7107 2.00000
117 -1.6645 2.00000
118 -1.6242 2.00000
119 -1.6078 2.00000
120 -1.5353 2.00000
121 -1.4964 2.00000
122 -1.4692 2.00000
123 -1.4072 2.00000
124 -1.3793 2.00000
125 -1.3195 2.00000
126 -1.3080 2.00000
127 -1.2394 2.00000
128 -1.2148 2.00000
129 -1.1339 2.00000
130 -1.1229 2.00000
131 -1.0374 2.00000
132 -0.9801 2.00000
133 -0.9525 2.00000
134 -0.9214 2.00000
135 -0.8632 2.00000
136 -0.7871 2.00000
137 -0.7784 2.00000
138 -0.7310 2.00000
139 -0.6883 2.00000
140 -0.6717 2.00000
141 -0.6266 2.00000
142 -0.5426 2.00000
143 -0.5074 2.00000
144 -0.4983 2.00000
145 -0.4481 2.00000
146 -0.3945 2.00000
147 -0.3567 2.00000
148 -0.3259 2.00000
149 -0.2748 2.00000
150 -0.2484 2.00000
151 -0.1593 2.00000
152 -0.1211 2.00000
153 -0.1121 2.00000
154 -0.0610 2.00000
155 -0.0251 2.00000
156 0.0428 2.00000
157 0.0702 2.00000
158 0.0747 2.00000
159 0.1398 2.00000
160 0.1662 2.00000
161 0.2269 2.00000
162 0.2596 2.00000
163 0.3281 2.00000
164 0.3741 2.00000
165 0.4481 2.00000
166 0.5102 2.00000
167 0.5161 2.00000
168 0.5245 2.00000
169 0.7355 2.00000
170 0.7420 2.00000
171 0.7777 2.00000
172 0.8353 2.00000
173 0.9006 2.00000
174 1.0300 2.00000
175 1.0548 2.00000
176 1.0967 2.00000
177 1.1916 2.00000
178 1.2873 2.00000
179 1.3291 2.00000
180 1.4798 2.00000
181 1.6269 2.00000
182 1.7652 2.00000
183 1.9059 2.00000
184 2.0041 2.00000
185 2.0784 2.00000
186 2.3894 2.00000
187 2.4914 2.00000
188 3.0583 2.00000
189 3.4555 2.00292
190 3.9548 0.91629
191 4.5541 -0.00014
192 5.2107 -0.00000
193 5.9462 -0.00000
194 6.2654 -0.00000
195 6.4339 -0.00000
196 6.7319 -0.00000
197 6.8533 -0.00000
198 7.0269 -0.00000
199 7.2065 -0.00000
200 7.4000 -0.00000
201 7.4699 -0.00000
202 7.8427 -0.00000
203 7.9433 -0.00000
204 8.0784 -0.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4391.25860 -4047.77379 -3529.46616 484.86925 -287.97619 393.24955
Hartree 2548.37146 2608.33453 2884.58138 93.23944 -186.27968 156.31998
E(xc) -1639.78112 -1638.94241 -1640.11162 0.69516 -0.34042 0.49427
Local -3436.34861 -3775.91602 -4561.20532 -536.16089 466.82655 -520.25616
n-local -108.72450 -98.52534 -80.26406 13.22313 -0.76901 4.30760
augment 91.08504 87.45473 84.67250 -3.55416 -0.28936 -1.41054
Kinetic 6457.93117 6379.48981 6381.87147 -66.13423 9.75704 -36.61466
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.3474976 -8.5008203 17.4558494 -13.8222850 0.9289291 -3.9099641
in kB -2.0585312 -12.9864455 26.6667719 -21.1158857 1.4190967 -5.9731335
external PRESSURE = 3.8739317 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
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0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.631E+02 -.842E+02 -.461E+02 0.640E+02 0.803E+02 0.551E+02 -.764E+00 0.375E+01 -.898E+01 -.184E-02 0.244E-02 -.291E-02
0.155E+02 -.166E+02 0.383E+01 -.109E+02 0.135E+02 -.897E+00 -.460E+01 0.308E+01 -.294E+01 0.348E-02 0.244E-02 0.266E-02
0.132E+02 -.193E+02 -.762E+02 0.359E+01 0.122E+01 0.856E+02 -.193E+02 0.193E+02 -.795E+01 -.260E-02 -.136E-02 0.687E-02
0.143E+02 -.270E+02 -.823E+01 -.126E+02 0.289E+02 0.738E+01 0.620E+00 -.378E+01 0.103E+01 0.171E-02 -.362E-03 0.363E-02
-.274E+02 -.385E+02 -.477E+00 0.302E+02 0.446E+02 0.761E-02 -.280E+01 -.618E+01 0.458E+00 0.240E-03 0.412E-03 -.734E-03
0.168E+02 0.640E+02 0.292E+02 -.169E+02 -.701E+02 -.328E+02 0.897E-01 0.607E+01 0.359E+01 0.226E-03 -.290E-03 0.835E-03
-.612E+02 0.281E+02 0.266E+02 0.666E+02 -.304E+02 -.302E+02 -.540E+01 0.235E+01 0.367E+01 0.885E-03 -.823E-03 0.574E-03
0.263E+02 0.161E+02 -.419E+02 -.302E+02 -.181E+02 0.476E+02 0.373E+01 0.228E+01 -.563E+01 -.453E-03 0.295E-03 0.650E-03
-.876E+01 -.585E+02 0.391E+02 0.862E+01 0.630E+02 -.442E+02 0.177E+00 -.455E+01 0.521E+01 -.496E-03 0.484E-03 -.864E-03
0.375E+02 -.356E+02 0.768E+01 -.420E+02 0.411E+02 -.729E+01 0.449E+01 -.545E+01 -.410E+00 0.181E-03 0.114E-02 0.525E-03
-.829E+01 0.164E+02 0.398E+02 0.921E+01 -.181E+02 -.448E+02 -.921E+00 0.169E+01 0.500E+01 -.745E-03 0.286E-03 -.762E-04
0.695E+01 -.426E+02 -.231E+02 -.670E+01 0.460E+02 0.269E+02 -.229E+00 -.338E+01 -.382E+01 0.269E-03 0.603E-03 0.403E-03
0.697E+01 -.213E+02 0.254E+02 -.830E+01 0.245E+02 -.296E+02 0.171E+01 -.288E+01 0.448E+01 0.824E-03 -.348E-03 -.842E-03
0.320E+02 -.130E+02 0.172E+02 -.363E+02 0.158E+02 -.191E+02 0.428E+01 -.280E+01 0.191E+01 -.310E-03 0.478E-03 0.266E-03
0.609E+01 -.224E+02 0.171E+01 -.368E+01 0.272E+02 -.112E+01 -.244E+01 -.518E+01 -.111E+01 -.732E-03 -.589E-03 0.262E-03
-.152E+02 -.888E+01 -.377E+02 0.171E+02 0.974E+01 0.427E+02 -.191E+01 -.861E+00 -.501E+01 -.560E-03 0.347E-03 0.597E-03
-.360E+02 0.276E+02 -.713E+01 0.404E+02 -.304E+02 0.865E+01 -.424E+01 0.291E+01 -.175E+01 0.519E-03 -.494E-03 -.419E-03
-.288E+02 -.222E+02 -.103E+02 0.331E+02 0.253E+02 0.118E+02 -.431E+01 -.307E+01 -.146E+01 -.545E-03 0.459E-03 -.663E-03
-.341E+02 0.166E+02 0.758E+01 0.392E+02 -.183E+02 -.752E+01 -.506E+01 0.162E+01 -.762E-01 0.652E-03 0.421E-03 0.211E-03
0.361E+02 -.314E+01 -.279E+02 -.404E+02 0.246E+01 0.311E+02 0.466E+01 0.122E+01 -.263E+01 0.588E-03 0.120E-04 -.115E-02
0.103E+02 0.309E+02 -.184E+02 -.121E+02 -.353E+02 0.213E+02 0.182E+01 0.438E+01 -.290E+01 -.168E-05 -.273E-05 -.217E-03
0.494E+02 -.148E+02 0.362E+02 -.556E+02 0.159E+02 -.399E+02 0.513E+01 -.681E+00 0.276E+01 0.601E-03 -.238E-03 0.234E-03
0.334E+01 -.450E+02 0.159E+02 -.574E+01 0.497E+02 -.176E+02 0.239E+01 -.474E+01 0.172E+01 -.691E-03 0.643E-03 0.711E-03
0.215E+02 0.340E+02 0.298E+02 -.243E+02 -.371E+02 -.331E+02 0.285E+01 0.302E+01 0.333E+01 -.161E-03 -.523E-03 -.929E-03
0.215E+02 -.474E+02 -.523E+02 -.220E+02 0.500E+02 0.551E+02 0.778E+00 -.402E+01 -.394E+01 -.463E-03 -.513E-03 0.114E-02
0.276E+02 0.326E+02 0.476E+02 -.294E+02 -.356E+02 -.502E+02 0.213E+01 0.385E+01 0.326E+01 0.604E-03 -.137E-03 0.498E-03
-----------------------------------------------------------------------------------------------
0.435E+02 -.100E+03 -.709E+02 0.227E-12 0.497E-13 0.142E-12 -.435E+02 0.100E+03 0.709E+02 -.123E-01 0.120E-01 0.114E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.18148 6.55890 8.50490 -1.078523 -0.213728 0.963556
8.00306 5.41407 8.32606 -0.047109 0.178605 0.062400
3.73537 4.67712 0.22942 -3.054320 0.588982 -2.517655
2.13552 8.24705 2.71236 -0.391523 -0.168220 -0.058770
6.94085 8.42362 0.24863 0.312344 0.148780 0.196558
6.27425 5.47233 6.80196 -0.040602 -0.764963 -0.734806
2.19989 1.14962 5.09005 -0.285671 0.526859 -0.060040
5.25473 4.52683 2.59560 5.624011 -0.869977 16.110673
5.48027 1.11594 9.41776 0.068752 -0.069515 -0.113839
0.15942 4.96810 5.49271 -0.125384 0.218637 -0.996208
4.42886 0.06247 6.90633 0.023851 0.116704 -0.017946
2.20105 2.49009 9.85513 -0.594613 1.218620 0.559877
10.09850 1.12801 8.94414 -0.009529 -0.003459 -0.014919
8.58933 8.93534 4.21949 0.000339 -0.269748 -0.073389
6.12362 1.64858 2.10831 -0.126939 0.134071 0.390535
9.94369 7.11417 0.74736 0.622046 -0.492272 0.062152
8.81990 3.45179 7.34355 -0.129240 -0.166639 -0.117983
6.11209 2.58359 6.96362 -0.033677 0.316161 -0.195655
1.54386 2.08495 2.46174 -0.311400 -0.528964 -0.325076
5.86955 8.16900 5.41106 0.358283 0.176026 0.211972
0.25619 9.49591 6.52595 0.067610 -0.120457 0.024227
5.05020 8.90964 2.57299 -0.067721 0.311417 -0.297194
0.25069 6.94158 7.83772 0.415748 0.166883 0.660220
8.29792 5.98678 3.27707 -0.928933 -0.574455 -0.502291
9.36329 1.35375 1.86060 -0.648426 -0.331736 -0.322906
6.24520 7.45873 9.28053 -0.383518 -0.083731 -0.119924
3.84054 6.11708 9.43883 1.132125 -1.413793 0.423909
5.03613 4.65285 1.20953 -2.127557 0.796714 -12.829221
2.01801 0.82342 3.47586 0.234783 0.408540 -0.205075
2.41212 1.69876 1.11036 0.210871 -0.351388 0.165551
3.58418 3.30430 9.44377 1.036263 0.323597 -0.200543
5.50312 4.03208 6.45840 0.851018 -0.186098 0.916346
6.03278 8.09290 1.57259 -0.072250 -0.053899 -0.027987
6.24662 6.58923 5.59244 -0.119621 0.159559 0.278547
4.25330 0.42908 8.50670 -0.011844 0.008205 0.029206
5.18216 1.66050 0.75579 -0.048620 0.085342 -0.139220
8.15626 7.60304 3.39787 0.078733 0.426132 0.160840
6.03269 2.43138 8.58414 -0.029457 -0.069506 0.173718
5.34215 1.31175 6.30774 -0.023960 -0.112515 0.053050
0.51455 6.67222 9.45388 -0.354684 0.079342 -0.167510
1.55519 1.44703 8.77794 0.125704 -0.131942 -0.048928
8.77892 6.86275 7.70093 -0.128157 -0.113115 -0.047248
1.03912 7.92389 1.49821 0.037788 0.157473 0.147923
7.68428 2.50389 6.55747 0.144092 -0.030707 0.054731
9.34755 2.54998 8.61948 -0.046043 0.068628 -0.019370
6.82587 5.29769 3.06480 -1.147205 -0.627191 -0.826231
4.93902 8.21401 4.05740 0.220682 0.681687 0.247790
5.04152 8.66692 6.79235 0.001355 -0.049692 -0.025890
9.81317 8.58610 5.27538 -0.054286 0.061516 -0.009679
3.52591 8.85048 1.96182 0.299342 0.002540 -0.027671
5.78951 0.19760 2.79836 0.030417 -0.182636 -0.002960
0.79566 5.79632 6.77044 0.183913 -0.297186 -0.445087
9.97904 3.50481 6.15558 -0.115441 -0.079595 0.287983
8.98555 5.49660 4.70443 0.160310 -0.037748 0.288174
2.77413 2.69654 5.16161 -0.899262 1.868963 -0.319310
9.81247 0.73354 0.36538 0.022891 -0.005097 0.003950
6.81788 10.05088 9.55211 -0.045174 -0.009659 0.011289
9.31066 0.14896 3.23905 0.132944 0.184617 -0.006463
1.18173 3.97132 0.12166 1.166744 -0.872142 -0.902628
9.30706 10.01951 7.87844 -0.013785 0.026497 0.002237
4.03230 5.55737 3.63042 1.158170 -1.101055 -0.179953
7.18835 9.40793 5.28773 -0.044259 0.021101 -0.008939
9.35469 5.65561 1.77473 0.059582 0.098987 0.040730
8.63844 8.20526 0.47152 -0.226920 0.127822 -0.057511
3.20428 10.10692 5.75192 0.048575 0.090251 -0.012354
1.30902 4.68722 4.18592 -0.053744 -1.273682 1.136626
1.21209 8.32885 7.38121 -0.105440 0.107023 -0.131310
5.61163 2.82690 3.21495 -0.985218 1.837142 -0.990535
7.77176 2.02591 1.63065 0.058581 -0.087809 -0.054547
0.76974 0.87172 5.93675 -0.015017 -0.030970 -0.000215
3.79156 4.91020 4.90822 -2.509832 1.217636 1.487019
2.50448 4.12015 4.79977 2.339501 -1.901688 0.186504
9.05685 9.14667 0.39294 -0.018219 -0.034158 -0.012132
3.18913 9.22305 5.23699 -0.050133 0.008622 -0.044470
1.99536 7.96869 6.82696 0.000695 0.012357 0.070400
5.06474 2.49636 4.01146 -0.146541 0.226650 0.015067
7.73876 2.69944 0.85356 0.034196 0.007095 0.019547
0.10278 1.64274 6.00056 0.012683 0.002981 -0.020022
7.00022 9.70716 8.52466 -0.003316 0.015476 -0.002053
9.35256 0.89401 4.06616 0.020144 -0.003441 0.015723
0.86087 4.53383 9.39709 0.369982 0.329022 0.292936
8.44334 0.41321 7.49632 -0.005643 0.009488 -0.007364
4.49129 6.52613 3.82321 -0.022886 -0.346579 -0.514532
7.56584 9.57934 6.29807 -0.000807 0.004881 0.005561
0.04671 5.06074 2.12649 0.123957 0.156056 -0.226614
7.68062 0.50116 9.83628 0.001416 -0.016289 0.001724
0.19972 9.96258 3.23808 -0.020484 -0.068611 -0.011947
0.27229 3.72886 0.68237 0.308980 0.544840 0.585035
8.95753 9.15970 8.45515 0.010030 0.005446 0.007114
3.11242 5.68815 3.09806 -1.070052 0.461003 -0.912211
6.70947 0.16982 4.94764 -0.002394 0.020609 0.006283
8.76847 5.02434 1.08572 -0.014564 -0.016564 0.040320
3.62895 5.68921 5.64615 0.306548 -1.399648 -1.115352
0.88323 3.89878 3.57639 0.373947 0.816685 0.623679
-----------------------------------------------------------------------------------
total drift: -0.019807 -0.017016 -0.017082
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -624.0002640178 eV
energy without entropy= -623.9474657174 energy(sigma->0) = -623.98266458
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 1) ---------------------------------------
eigenvalue-minimisations : 4000
total energy-change (2. order) : 0.1608254E+02 (-0.2003859E+03)
number of electron 378.9999952 magnetization
augmentation part 18.4572694 magnetization
free energy = -0.607917720998E+03 energy without entropy= -0.607862554423E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
eigenvalue-minimisations : 4368
total energy-change (2. order) :-0.1488582E+02 (-0.1656688E+02)
number of electron 378.9999952 magnetization
augmentation part 18.9948075 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7486
0.7486
free energy = -0.622803543502E+03 energy without entropy= -0.622748657368E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
eigenvalue-minimisations : 4672
total energy-change (2. order) : 0.2299145E+01 (-0.7778660E+00)
number of electron 378.9999954 magnetization
augmentation part 18.7802953 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0330
1.0330 1.0330
free energy = -0.620504398085E+03 energy without entropy= -0.620450374311E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
eigenvalue-minimisations : 4352
total energy-change (2. order) : 0.3532029E+00 (-0.6348190E+00)
number of electron 378.9999955 magnetization
augmentation part 18.6141187 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0432
0.8468 1.1415 1.1415
free energy = -0.620151195147E+03 energy without entropy= -0.620099710067E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
eigenvalue-minimisations : 4720
total energy-change (2. order) : 0.6324201E-01 (-0.9534040E-01)
number of electron 378.9999955 magnetization
augmentation part 18.6756944 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1972
1.7634 1.1858 0.9197 0.9197
free energy = -0.620087953133E+03 energy without entropy= -0.620037439392E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
eigenvalue-minimisations : 4432
total energy-change (2. order) : 0.7642291E-01 (-0.2398040E-01)
number of electron 378.9999955 magnetization
augmentation part 18.6398660 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2263
2.2676 0.9335 0.9335 1.1967 0.7999
free energy = -0.620011530223E+03 energy without entropy= -0.619967536048E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
eigenvalue-minimisations : 4496
total energy-change (2. order) :-0.4273822E-04 (-0.1559251E-01)
number of electron 378.9999955 magnetization
augmentation part 18.6232337 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1859
2.2429 1.4616 0.8991 0.8991 0.8678 0.7448
free energy = -0.620011572961E+03 energy without entropy= -0.619974011239E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
eigenvalue-minimisations : 4496
total energy-change (2. order) : 0.2218861E-02 (-0.2381068E-02)
number of electron 378.9999955 magnetization
augmentation part 18.6369106 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2416
2.4668 1.2374 1.2374 1.1197 0.9030 0.8634 0.8634
free energy = -0.620009354100E+03 energy without entropy= -0.619977083662E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
eigenvalue-minimisations : 4560
total energy-change (2. order) : 0.2252455E-02 (-0.6620032E-03)
number of electron 378.9999955 magnetization
augmentation part 18.6318122 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3239
2.6750 2.2462 1.1425 0.8670 0.8670 0.8885 0.9524 0.9524
free energy = -0.620007101645E+03 energy without entropy= -0.619975390891E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
eigenvalue-minimisations : 4672
total energy-change (2. order) :-0.1654448E-04 (-0.3202409E-03)
number of electron 378.9999955 magnetization
augmentation part 18.6330194 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2082
2.6374 2.0656 1.1985 0.8834 0.8834 0.8461 0.8461 0.8332 0.6800
free energy = -0.620007118190E+03 energy without entropy= -0.619970625351E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) : 0.1690497E-03 (-0.1288916E-03)
number of electron 378.9999955 magnetization
augmentation part 18.6328420 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1308
2.6622 2.2112 0.8737 0.8737 1.1351 0.9302 0.9302 0.8760 0.4081 0.4081
free energy = -0.620006949140E+03 energy without entropy= -0.619973565926E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
eigenvalue-minimisations : 4464
total energy-change (2. order) : 0.2079165E-04 (-0.1998318E-04)
number of electron 378.9999955 magnetization
augmentation part 18.6332953 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2481
3.0933 2.3582 1.1279 1.1279 0.8994 0.8994 0.7898 0.7898 1.0788 0.9507
0.6137
free energy = -0.620006928348E+03 energy without entropy= -0.619972954393E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 13) ---------------------------------------
eigenvalue-minimisations : 4544
total energy-change (2. order) : 0.3757750E-04 (-0.1801101E-04)
number of electron 378.9999955 magnetization
augmentation part 18.6334510 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2606
3.2868 2.4011 1.3139 1.3139 1.1221 0.9420 0.9169 0.9169 0.8392 0.8392
0.6175 0.6175
free energy = -0.620006890771E+03 energy without entropy= -0.619973397922E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 14) ---------------------------------------
eigenvalue-minimisations : 4432
total energy-change (2. order) : 0.4404425E-05 (-0.7604633E-05)
number of electron 378.9999955 magnetization
augmentation part 18.6334510 magnetization
free energy = -0.620006886366E+03 energy without entropy= -0.619973698658E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.4533 2 -84.5099 3 -85.1264 4 -86.1788 5 -86.3333
6 -86.4302 7 -86.9025 8 -87.3914 9 -86.3230 10 -86.5448
11 -87.1047 12 -85.6730 13 -86.3220 14 -85.9470 15 -87.3438
16 -86.6525 17 -85.8716 18 -86.9783 19 -86.0230 20 -86.9040
21 -85.8446 22 -87.1545 23 -86.5697 24 -87.3815 25 -86.3048
26 -72.6591 27 -72.4487 28 -69.6270 29 -73.0292 30 -72.3489
31 -71.5315 32 -73.6176 33 -72.6958 34 -73.4905 35 -72.7766
36 -72.3742 37 -72.8083 38 -72.3504 39 -73.2101 40 -72.6235
41 -72.1302 42 -71.8336 43 -72.8376 44 -72.6186 45 -72.2931
46 -74.1820 47 -73.2503 48 -73.1397 49 -72.2486 50 -72.6730
51 -73.4009 52 -72.4143 53 -72.2575 54 -72.9760 55 -73.7329
56 -72.9265 57 -49.9614 58 -50.2551 59 -49.8557 60 -49.8995
61 -51.4522 62 -50.0244 63 -50.3900 64 -64.7892 65 -65.2811
66 -64.7450 67 -64.7156 68 -66.2689 69 -65.4844 70 -64.7577
71 -65.4491 72 -30.3010 73 -35.6668 74 -36.2425 75 -35.7212
76 -36.7653 77 -36.1611 78 -35.6470 79 -34.4443 80 -34.6217
81 -33.6302 82 -34.3916 83 -34.6504 84 -34.4811 85 -34.4390
86 -34.3422 87 -34.5246 88 -33.6173 89 -34.2021 90 -33.8592
91 -34.4212 92 -34.2995 93 -38.0469 94 -35.7660
E-fermi : 4.0732 XC(G=0): -9.0707 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.6262 2.00000
2 -18.4908 2.00000
3 -18.2913 2.00000
4 -18.2415 2.00000
5 -17.8635 2.00000
6 -17.8271 2.00000
7 -17.5568 2.00000
8 -17.4214 2.00000
9 -17.3005 2.00000
10 -17.2793 2.00000
11 -17.2530 2.00000
12 -17.2210 2.00000
13 -17.1395 2.00000
14 -17.0476 2.00000
15 -16.9954 2.00000
16 -16.9150 2.00000
17 -16.8965 2.00000
18 -16.7969 2.00000
19 -16.6415 2.00000
20 -16.5725 2.00000
21 -16.4827 2.00000
22 -16.4660 2.00000
23 -16.3530 2.00000
24 -16.3151 2.00000
25 -16.3074 2.00000
26 -16.1883 2.00000
27 -16.0241 2.00000
28 -15.9025 2.00000
29 -15.7588 2.00000
30 -15.5665 2.00000
31 -14.9617 2.00000
32 -14.4506 2.00000
33 -13.6707 2.00000
34 -13.6118 2.00000
35 -13.3370 2.00000
36 -12.9906 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4200.44723 -3767.28570 -3915.53685 562.35073 -336.00194 193.19699
Hartree 2622.60854 2719.21948 2776.32299 111.66148 -225.96505 93.35236
E(xc) -1642.94114 -1641.41973 -1642.04447 0.78621 -0.34291 0.27712
Local -3698.78480 -4137.24315 -4092.16164 -622.06291 560.72217 -276.29936
n-local -89.98835 -92.06528 -101.47121 14.02591 -1.63333 -1.27387
augment 89.71205 86.67441 86.10758 -3.90727 -0.33930 0.10148
Kinetic 6461.13744 6383.64592 6416.84495 -73.74089 7.25106 -5.65128
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 18.6741874 28.9036137 5.4390145 -10.8867453 3.6906988 3.7034338
in kB 28.5279898 44.1551743 8.3090175 -16.6313507 5.6381687 5.6576235
external PRESSURE = 26.9973939 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
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0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
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length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.159E+02 -.614E+02 -.618E+02 -.166E+02 0.748E+02 0.748E+02 0.236E+00 -.778E+01 -.742E+01 0.432E-03 0.986E-03 -.554E-03
0.293E+02 0.332E+02 0.561E+02 -.322E+02 -.381E+02 -.610E+02 0.263E+01 0.453E+01 0.444E+01 -.845E-03 0.214E-02 0.148E-02
-----------------------------------------------------------------------------------------------
0.115E+03 -.105E+03 -.483E+02 0.128E-12 0.625E-12 0.355E-13 -.115E+03 0.105E+03 0.483E+02 0.697E-03 -.279E-01 0.284E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.12945 6.54859 8.55139 -0.203471 -0.846727 0.146408
8.00079 5.42268 8.32907 -0.211344 -0.143072 -0.073028
3.58802 4.70553 0.10796 -7.034000 -1.352407 -1.840996
2.11663 8.23894 2.70952 0.573605 0.112651 0.052608
6.95592 8.43080 0.25811 -0.915175 -0.564784 -0.815277
6.27229 5.43543 6.76651 0.943152 1.628519 2.126668
2.18611 1.17504 5.08715 0.043724 -0.053554 0.058385
5.52605 4.48486 3.37282 -3.490549 1.462716 -2.280272
5.48359 1.11258 9.41227 -0.290756 0.408734 0.168901
0.15337 4.97865 5.44465 1.139970 -1.039276 1.675910
4.43001 0.06810 6.90546 -0.034764 -0.452904 0.568246
2.17237 2.54888 9.88214 2.552597 -1.826271 -1.676470
10.09804 1.12785 8.94342 0.544935 0.480879 -0.241518
8.58935 8.92232 4.21595 0.319356 1.096809 0.631429
6.11750 1.65505 2.12715 -0.178199 0.084343 -2.088462
9.97370 7.09042 0.75036 -0.604619 0.729296 -0.288354
8.81367 3.44375 7.33786 0.293862 0.656791 0.409867
6.11046 2.59884 6.95418 0.815153 -1.899706 1.738791
1.52884 2.05944 2.44606 -0.486275 0.074004 -0.853726
5.88684 8.17749 5.42129 -0.406127 0.465744 0.381457
0.25945 9.49010 6.52712 -0.211896 0.078593 0.168597
5.04694 8.92466 2.55865 0.006057 -0.734220 -0.033261
0.27075 6.94964 7.86957 -0.591286 -0.655619 -1.642661
8.25311 5.95907 3.25284 1.870316 1.596863 0.845968
9.33201 1.33774 1.84502 0.327881 -0.372564 -0.214054
6.22670 7.45469 9.27474 0.084411 0.544140 0.424744
3.89516 6.04888 9.45928 -2.010880 4.061036 -3.502241
4.93349 4.69128 0.59061 9.578736 -0.896316 7.891349
2.02934 0.84313 3.46596 0.527392 0.132613 0.704585
2.42229 1.68181 1.11835 -0.134052 0.058209 -0.132279
3.63417 3.31991 9.43410 -2.948072 -3.019025 -1.929877
5.54418 4.02310 6.50260 -0.949897 -0.446676 -0.972373
6.02929 8.09030 1.57124 0.031975 0.170373 0.278348
6.24085 6.59693 5.60588 -0.084096 -0.194010 -0.598502
4.25273 0.42947 8.50811 0.034994 -0.142439 -0.295266
5.17981 1.66462 0.74908 0.451175 -0.196395 1.120547
8.16006 7.62359 3.40563 -0.540236 -2.376707 -0.734429
6.03127 2.42802 8.59252 0.217137 0.024055 -0.896342
5.34100 1.30632 6.31030 0.235425 0.634877 -0.321955
0.49744 6.67604 9.44580 0.139251 -0.148811 1.012330
1.56126 1.44067 8.77558 -0.154142 0.174595 0.595638
8.77273 6.85730 7.69865 0.869106 0.245754 -0.093191
1.04094 7.93149 1.50534 -0.279006 -0.115492 -0.267890
7.69123 2.50240 6.56011 -0.713989 -0.457670 -0.439094
9.34533 2.55330 8.61854 -0.116669 -0.306898 0.085512
6.77052 5.26743 3.02494 4.356532 2.214776 0.041817
4.94967 8.24690 4.06936 0.138801 0.305168 -0.122916
5.04159 8.66453 6.79110 0.015235 0.259132 -0.217530
9.81055 8.58907 5.27492 -0.023623 0.012211 -0.145442
3.54035 8.85060 1.96048 -0.667074 -0.090616 0.105713
5.79098 0.18879 2.79822 0.335986 1.441071 0.237743
0.80453 5.78198 6.74897 -0.125785 0.506180 0.044179
9.97347 3.50097 6.16947 0.100988 0.327194 -0.398353
8.99328 5.49478 4.71834 -2.130292 0.662472 -1.881735
2.73074 2.78670 5.14621 0.419759 -4.439912 0.902151
9.81358 0.73329 0.36557 -0.157783 -0.126626 0.150229
6.81570 10.05042 9.55265 0.154960 -0.022783 0.071466
9.31707 0.15787 3.23874 -0.195882 -0.280934 0.098550
1.23802 3.92924 0.07811 -1.800759 2.437056 1.235671
9.30639 10.02079 7.87855 0.012949 -0.070706 -0.109945
4.08817 5.50425 3.62174 -3.071555 0.955052 0.767601
7.18622 9.40895 5.28730 0.432764 0.120506 -0.013858
9.35757 5.66038 1.77669 -0.612053 -0.360491 0.146564
8.62750 8.21143 0.46875 1.129629 -0.688967 0.314580
3.20662 10.11127 5.75132 -0.355600 0.654492 -0.422951
1.30643 4.62578 4.24075 1.947973 -0.049399 0.970226
1.20700 8.33401 7.37488 0.222944 -0.097012 0.052377
5.56410 2.91553 3.16716 -0.936441 -4.263049 2.380053
7.77458 2.02167 1.62802 -0.836751 0.179668 0.453904
0.76902 0.87023 5.93674 0.195394 0.260855 -0.211934
3.67048 4.96894 4.97996 1.809466 -4.696538 -6.047563
2.61735 4.02840 4.80877 -2.974817 2.881470 -0.789133
9.05597 9.14502 0.39236 0.033049 0.052518 -0.035884
3.18671 9.22347 5.23485 -0.028166 0.221217 -0.002610
1.99539 7.96928 6.83036 -0.000374 0.009464 0.116323
5.05768 2.50730 4.01219 0.325823 0.047025 -1.042070
7.74041 2.69979 0.85450 -0.136837 0.044405 -0.003827
0.10339 1.64289 5.99960 -0.090649 0.101894 0.046979
7.00006 9.70791 8.52456 -0.002629 -0.027455 0.048706
9.35353 0.89385 4.06692 0.041933 0.083703 0.085639
0.87872 4.54970 9.41122 0.310329 -0.085237 -0.027101
8.44307 0.41367 7.49597 -0.024637 0.008959 0.002901
4.49018 6.50941 3.79839 -0.059953 -0.179483 -0.143540
7.56580 9.57958 6.29834 0.029822 0.026697 -0.036451
0.05269 5.06826 2.11555 0.126815 0.012469 -0.001924
7.68069 0.50037 9.83636 -0.050323 -0.000266 -0.065375
0.19873 9.95927 3.23750 0.061130 -0.031769 -0.047315
0.28720 3.75515 0.71059 1.641234 0.544452 -0.397395
8.95802 9.15997 8.45549 -0.010262 -0.005071 -0.033265
3.06080 5.71039 3.05406 2.073148 -0.744801 0.050160
6.70935 0.17082 4.94794 -0.027073 -0.016603 0.019055
8.76776 5.02354 1.08766 0.121403 0.062336 -0.097639
3.64374 5.62168 5.59234 -0.438929 5.579212 5.551025
0.90127 3.93818 3.60648 -0.290528 -0.413984 -0.452630
-----------------------------------------------------------------------------------
total drift: 0.053016 -0.054348 0.016516
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -620.0068863663 eV
energy without entropy= -619.9736986575 energy(sigma->0) = -619.99582380
d Force = 0.6582865E+01[-0.132E+02, 0.264E+02] d Energy =-0.3993378E+01 0.106E+02
d Force =-0.3830653E+02[-0.153E+03, 0.764E+02] d Ewald =-0.8522871E+02 0.469E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: 3.993378 1 .order -6.582865 -26.376880 13.211150
(g-gl).g = 0.264E+02 g.g = 0.264E+02 gl.gl = 0.000E+00
g(Force) = 0.264E+02 g(Stress)= 0.000E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.66628 (harmonic = 0.66628) maximal distance =0.51785052
next E = -632.787513 (d E = -8.78725)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) :-0.2924560E+01 (-0.3016769E+02)
number of electron 379.0000088 magnetization
augmentation part 18.5902279 magnetization
free energy = -0.622931450741E+03 energy without entropy= -0.622896746001E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
eigenvalue-minimisations : 4528
total energy-change (2. order) :-0.1177590E+01 (-0.1662354E+01)
number of electron 379.0000090 magnetization
augmentation part 18.6866293 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6158
0.6158
free energy = -0.624109040522E+03 energy without entropy= -0.624077743824E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
eigenvalue-minimisations : 4504
total energy-change (2. order) : 0.1870695E+00 (-0.6576005E-01)
number of electron 379.0000088 magnetization
augmentation part 18.6364094 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8178
0.8178 0.8178
free energy = -0.623921971032E+03 energy without entropy= -0.623889395253E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
eigenvalue-minimisations : 4288
total energy-change (2. order) : 0.5635880E-01 (-0.3929300E-01)
number of electron 379.0000087 magnetization
augmentation part 18.6105770 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0790
0.9836 1.1267 1.1267
free energy = -0.623865612230E+03 energy without entropy= -0.623834047826E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
eigenvalue-minimisations : 4888
total energy-change (2. order) : 0.1153400E-01 (-0.3968639E-02)
number of electron 379.0000087 magnetization
augmentation part 18.6138012 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2643
2.3165 0.8548 0.8548 1.0311
free energy = -0.623854078233E+03 energy without entropy= -0.623822308257E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
eigenvalue-minimisations : 4464
total energy-change (2. order) : 0.1279366E-02 (-0.2178850E-02)
number of electron 379.0000087 magnetization
augmentation part 18.6084332 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2927
2.4143 1.1692 1.1692 0.8555 0.8555
free energy = -0.623852798867E+03 energy without entropy= -0.623821387555E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
eigenvalue-minimisations : 4424
total energy-change (2. order) : 0.2490624E-03 (-0.4618059E-03)
number of electron 379.0000087 magnetization
augmentation part 18.6101297 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3073
2.5986 1.3568 1.3568 0.8609 0.8609 0.8096
free energy = -0.623852549805E+03 energy without entropy= -0.623820987256E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
eigenvalue-minimisations : 4520
total energy-change (2. order) : 0.4352284E-04 (-0.7877760E-04)
number of electron 379.0000087 magnetization
augmentation part 18.6096005 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3407
2.7281 1.9105 1.2254 0.8587 0.8587 0.9016 0.9016
free energy = -0.623852506282E+03 energy without entropy= -0.623821068758E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
eigenvalue-minimisations : 4528
total energy-change (2. order) : 0.7899398E-05 (-0.9385411E-05)
number of electron 379.0000087 magnetization
augmentation part 18.6096005 magnetization
free energy = -0.623852498382E+03 energy without entropy= -0.623821070377E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
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91 -34.3658 92 -34.1747 93 -36.6802 94 -35.6665
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4258.54391 -3856.92443 -3816.18858 537.09690 -313.86501 264.36463
Hartree 2587.45691 2673.51722 2816.18646 106.30130 -212.00941 118.91403
E(xc) -1641.58932 -1640.32751 -1640.82767 0.78721 -0.35570 0.33507
Local -3603.82830 -4011.23906 -4228.33127 -595.13686 523.38867 -368.08673
n-local -96.45563 -93.82212 -100.22551 13.16678 -1.15007 0.69573
augment 90.10663 86.99326 86.16764 -3.79476 -0.33723 -0.44246
Kinetic 6455.53949 6377.71911 6406.27628 -71.18320 8.11943 -15.49151
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 10.0635426 13.2941285 0.4350189 -12.7626465 3.7906756 0.2887490
in kB 15.3737689 20.3090369 0.6645653 -19.4971080 5.7909001 0.4411132
external PRESSURE = 12.1157904 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.101E+03 -.106E+03 -.332E+02 0.320E-12 0.121E-12 -.497E-13 -.101E+03 0.105E+03 0.332E+02 0.111E-01 0.390E-01 0.470E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.14681 6.55203 8.53588 -0.516607 -0.712167 0.477795
8.00155 5.41981 8.32807 -0.182786 -0.074405 0.026810
3.63720 4.69605 0.14849 -4.653833 -0.555976 -2.173735
2.12294 8.24165 2.71047 0.243938 0.031396 -0.019336
6.95089 8.42840 0.25495 -0.512023 -0.362402 -0.539901
6.27294 5.44774 6.77834 0.585788 0.700395 1.175250
2.19070 1.16656 5.08812 -0.059425 0.168645 0.054730
5.43551 4.49886 3.11345 -1.031217 1.338023 -4.033911
5.48248 1.11370 9.41410 -0.171524 0.293012 0.075605
0.15539 4.97513 5.46069 0.692950 -0.666361 0.820756
4.42962 0.06622 6.90575 0.000320 -0.250028 0.398584
2.18194 2.52926 9.87312 1.322887 -0.425145 -0.958399
10.09819 1.12790 8.94366 0.384192 0.374305 -0.191554
8.58934 8.92666 4.21713 0.217808 0.645092 0.421166
6.11954 1.65289 2.12087 -0.171322 0.044263 -1.504202
9.96368 7.09835 0.74936 -0.218495 0.335185 -0.247665
8.81575 3.44643 7.33975 0.114413 0.427355 0.250438
6.11101 2.59375 6.95733 0.508901 -1.012337 1.094038
1.53385 2.06795 2.45129 -0.397774 -0.159054 -0.738540
5.88107 8.17466 5.41788 -0.125506 0.325109 0.392684
0.25836 9.49204 6.52673 -0.115753 0.011327 0.151347
5.04803 8.91965 2.56344 -0.040638 -0.409740 -0.160087
0.26406 6.94695 7.85894 -0.311152 -0.423974 -0.834736
8.26806 5.96832 3.26093 1.146791 0.972731 0.536492
9.34245 1.34309 1.85022 0.001557 -0.371439 -0.288366
6.23287 7.45604 9.27667 -0.067994 0.383772 0.270169
3.87693 6.07164 9.45245 -0.788494 1.612698 -1.922052
4.96775 4.67846 0.79715 5.502378 -0.486994 6.773933
2.02556 0.83655 3.46926 0.432800 0.243173 0.390087
2.41889 1.68747 1.11568 -0.026230 -0.102539 0.037421
3.61749 3.31470 9.43733 -1.631943 -1.796211 -1.329058
5.53048 4.02609 6.48785 -0.286038 -0.360369 -0.290837
6.03046 8.09117 1.57169 -0.008108 0.113610 0.219482
6.24277 6.59436 5.60139 -0.101638 -0.008647 -0.340718
4.25292 0.42934 8.50764 0.017749 -0.103832 -0.197256
5.18059 1.66325 0.75132 0.320964 -0.142304 0.768383
8.15879 7.61673 3.40304 -0.359880 -1.537740 -0.444397
6.03175 2.42914 8.58973 0.134364 -0.034800 -0.543603
5.34138 1.30813 6.30944 0.136885 0.361385 -0.212045
0.50315 6.67477 9.44850 -0.027953 -0.042272 0.608724
1.55923 1.44279 8.77636 -0.038175 0.045683 0.394143
8.77480 6.85912 7.69941 0.594145 0.168020 -0.108689
1.04033 7.92895 1.50296 -0.157828 -0.019038 -0.100040
7.68891 2.50290 6.55923 -0.423420 -0.342119 -0.285411
9.34607 2.55219 8.61885 -0.101969 -0.208178 0.039791
6.78899 5.27753 3.03824 2.238708 0.983515 0.445846
4.94611 8.23593 4.06537 0.150894 0.403523 -0.025496
5.04157 8.66533 6.79152 0.005848 0.167041 -0.169874
9.81143 8.58808 5.27507 -0.045993 0.025854 -0.127851
3.53553 8.85056 1.96093 -0.341293 -0.054745 0.079119
5.79049 0.19173 2.79827 0.238210 0.998196 0.184231
0.80157 5.78677 6.75614 -0.019507 0.253584 -0.138437
9.97533 3.50225 6.16484 0.062278 0.211350 -0.213891
8.99070 5.49539 4.71370 -1.398256 0.439293 -1.250101
2.74522 2.75661 5.15135 -0.075207 -1.519282 0.238331
9.81321 0.73337 0.36551 -0.108521 -0.076412 0.159152
6.81643 10.05057 9.55247 0.091842 -0.019838 0.060047
9.31493 0.15489 3.23885 -0.083109 -0.125940 0.064703
1.21923 3.94328 0.09264 -0.594474 1.104305 0.580939
9.30661 10.02036 7.87851 0.003783 -0.044571 -0.073376
4.06952 5.52198 3.62463 -2.419180 0.539756 0.853268
7.18693 9.40861 5.28744 0.269943 0.087519 -0.027787
9.35661 5.65879 1.77604 -0.455050 -0.229116 0.156456
8.63115 8.20937 0.46967 0.695447 -0.434109 0.212744
3.20584 10.10982 5.75152 -0.228574 0.480159 -0.306805
1.30729 4.64628 4.22245 1.326507 -0.552190 1.001327
1.20870 8.33229 7.37699 0.120212 -0.022662 -0.019536
5.57996 2.88595 3.18311 -0.891328 -2.553224 1.982464
7.77364 2.02309 1.62889 -0.545682 0.097533 0.333126
0.76926 0.87073 5.93674 0.132896 0.159753 -0.155466
3.71089 4.94934 4.95602 0.463297 -1.685501 -2.603756
2.57968 4.05902 4.80577 -1.278557 0.550637 -0.272129
9.05626 9.14557 0.39255 0.015525 0.021929 -0.028544
3.18751 9.22333 5.23557 -0.037845 0.154178 -0.013160
1.99538 7.96909 6.82922 0.000277 0.012242 0.102248
5.06003 2.50365 4.01194 0.306146 0.132779 -0.667122
7.73986 2.69967 0.85419 -0.086913 0.032601 -0.004931
0.10318 1.64284 5.99992 -0.055488 0.072951 0.028390
7.00012 9.70766 8.52459 -0.000961 -0.014544 0.034482
9.35321 0.89390 4.06666 0.036098 0.051310 0.065394
0.87276 4.54441 9.40651 0.319579 0.037248 0.052481
8.44316 0.41352 7.49608 -0.018174 0.012698 0.001433
4.49055 6.51499 3.80668 -0.009577 -0.189784 -0.253111
7.56581 9.57950 6.29825 0.019676 0.018172 -0.023658
0.05070 5.06575 2.11920 0.120528 0.065675 -0.078789
7.68067 0.50064 9.83633 -0.033166 -0.004516 -0.046842
0.19906 9.96038 3.23769 0.031377 -0.041710 -0.035628
0.28222 3.74638 0.70117 1.232067 0.553416 -0.106647
8.95785 9.15988 8.45538 -0.002990 -0.005128 -0.022646
3.07802 5.70297 3.06874 1.313246 -0.388787 -0.192497
6.70939 0.17049 4.94784 -0.015463 -0.004864 0.020464
8.76800 5.02381 1.08701 0.084696 0.039597 -0.067290
3.63880 5.64422 5.61030 -0.314759 2.222469 2.341733
0.89525 3.92503 3.59644 -0.050115 0.050532 0.013700
-----------------------------------------------------------------------------------
total drift: -0.017753 -0.055831 -0.012139
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -623.8524983824 eV
energy without entropy= -623.8210703767 energy(sigma->0) = -623.84202238
d Force = 0.3823948E+01[ 0.324E+01, 0.441E+01] d Energy = 0.3845612E+01-0.217E-01
d Force = 0.4755248E+02[ 0.440E+02, 0.511E+02] d Ewald = 0.4838722E+02-0.835E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) :-0.1342935E+01 (-0.9151946E+01)
number of electron 379.0000138 magnetization
augmentation part 18.5857688 magnetization
free energy = -0.625195440888E+03 energy without entropy= -0.625163534749E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 2) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) :-0.2288224E+00 (-0.3523639E+00)
number of electron 379.0000139 magnetization
augmentation part 18.6119991 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7031
0.7031
free energy = -0.625424263327E+03 energy without entropy= -0.625393493923E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 3) ---------------------------------------
eigenvalue-minimisations : 4528
total energy-change (2. order) : 0.3212084E-01 (-0.1289836E-01)
number of electron 379.0000139 magnetization
augmentation part 18.5978072 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1197
1.1197 1.1197
free energy = -0.625392142488E+03 energy without entropy= -0.625361250571E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 4) ---------------------------------------
eigenvalue-minimisations : 4368
total energy-change (2. order) : 0.1781365E-01 (-0.1291827E-01)
number of electron 379.0000138 magnetization
augmentation part 18.5878856 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1637
1.7821 0.8544 0.8544
free energy = -0.625374328836E+03 energy without entropy= -0.625343796097E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 5) ---------------------------------------
eigenvalue-minimisations : 5136
total energy-change (2. order) : 0.3493648E-02 (-0.1883838E-02)
number of electron 379.0000139 magnetization
augmentation part 18.5919447 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2215
2.1934 0.9400 0.9400 0.8125
free energy = -0.625370835188E+03 energy without entropy= -0.625340405352E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 6) ---------------------------------------
eigenvalue-minimisations : 4400
total energy-change (2. order) : 0.4939544E-04 (-0.9931386E-03)
number of electron 379.0000139 magnetization
augmentation part 18.5915067 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2451
2.4237 1.0513 1.0513 0.8496 0.8496
free energy = -0.625370785793E+03 energy without entropy= -0.625340376221E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 7) ---------------------------------------
eigenvalue-minimisations : 4528
total energy-change (2. order) : 0.1188533E-03 (-0.8073761E-04)
number of electron 379.0000139 magnetization
augmentation part 18.5924964 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2700
2.3928 1.2864 1.2864 0.9124 0.9124 0.8293
free energy = -0.625370666939E+03 energy without entropy= -0.625340267892E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 8) ---------------------------------------
eigenvalue-minimisations : 4560
total energy-change (2. order) : 0.4792685E-04 (-0.4276340E-04)
number of electron 379.0000139 magnetization
augmentation part 18.5925277 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3370
2.7626 1.8232 1.2057 0.8851 0.8851 0.8987 0.8987
free energy = -0.625370619012E+03 energy without entropy= -0.625340229269E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 9) ---------------------------------------
eigenvalue-minimisations : 4704
total energy-change (2. order) : 0.1490927E-04 (-0.8321404E-05)
number of electron 379.0000139 magnetization
augmentation part 18.5922618 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3557
2.8852 2.1715 0.9519 0.9519 0.9979 0.9979 0.9445 0.9445
free energy = -0.625370604103E+03 energy without entropy= -0.625340226722E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 10) ---------------------------------------
eigenvalue-minimisations : 4432
total energy-change (2. order) :-0.5898764E-06 (-0.6415149E-05)
number of electron 379.0000139 magnetization
augmentation part 18.5922618 magnetization
free energy = -0.625370604693E+03 energy without entropy= -0.625340230213E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
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6 -86.3930 7 -86.6160 8 -86.9280 9 -86.4443 10 -86.6980
11 -87.1154 12 -85.9603 13 -86.4375 14 -85.8917 15 -87.0077
16 -86.4351 17 -86.0462 18 -86.8478 19 -86.1267 20 -86.8677
21 -85.8113 22 -87.1465 23 -86.5335 24 -86.8072 25 -86.3238
26 -72.9361 27 -72.8907 28 -71.7713 29 -72.9198 30 -72.4798
31 -72.1970 32 -73.1047 33 -72.7360 34 -73.2595 35 -72.8802
36 -72.5043 37 -72.5961 38 -72.4916 39 -73.1006 40 -72.3753
41 -72.4149 42 -71.9353 43 -72.6290 44 -72.5691 45 -72.4256
46 -73.0422 47 -73.2668 48 -73.2112 49 -72.2051 50 -72.6608
51 -73.2043 52 -72.6272 53 -72.4604 54 -72.7516 55 -73.2095
56 -72.9460 57 -50.0221 58 -50.2129 59 -50.0055 60 -49.9303
61 -51.0824 62 -49.9725 63 -50.1114 64 -64.7736 65 -65.2201
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81 -33.6264 82 -34.4162 83 -34.4332 84 -34.4487 85 -34.2032
86 -34.3910 87 -34.4547 88 -33.8211 89 -34.2294 90 -33.9552
91 -34.3234 92 -34.0944 93 -36.0908 94 -35.6152
E-fermi : 3.9649 XC(G=0): -9.0759 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.801 26.233 0.012 0.014 -0.005 0.022 0.026 -0.008
26.233 36.608 0.017 0.019 -0.006 0.031 0.037 -0.012
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4294.36763 -3909.01025 -3749.71369 522.18599 -304.35768 302.17651
Hartree 2571.85112 2651.50689 2835.88224 102.85886 -204.89614 130.77404
E(xc) -1640.77872 -1639.65160 -1640.13666 0.78013 -0.36484 0.39614
Local -3552.33740 -3942.24216 -4311.00842 -578.60763 505.83185 -414.42164
n-local -100.56974 -95.51003 -98.40102 12.84844 -0.91250 1.49192
augment 90.43225 87.21205 86.03724 -3.71658 -0.32900 -0.74532
Kinetic 6453.68023 6375.82985 6398.27486 -69.81751 8.74525 -21.84011
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 5.2877673 5.5124165 -1.6877832 -13.4682982 3.7169413 -2.1684623
in kB 8.0779617 8.4211515 -2.5783752 -20.5751108 5.6782584 -3.3126941
external PRESSURE = 4.6402460 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.566E+02 0.278E+02 0.624E+02 -.541E+02 -.311E+02 -.662E+02 -.313E+01 0.277E+01 0.437E+01 -.334E-02 -.173E-02 0.212E-02
0.308E+02 0.621E+02 -.926E+02 -.342E+02 -.664E+02 0.975E+02 0.330E+01 0.431E+01 -.476E+01 -.111E-03 -.110E-02 0.168E-02
0.136E+03 -.668E+02 -.461E+02 -.125E+03 0.635E+02 0.469E+02 -.151E+02 0.308E+01 -.297E+01 0.586E-04 -.136E-02 -.538E-02
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-----------------------------------------------------------------------------------------------
0.883E+02 -.105E+03 -.312E+02 0.568E-13 0.000E+00 -.121E-12 -.883E+02 0.105E+03 0.312E+02 -.233E-02 0.129E-01 0.411E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.15613 6.55388 8.52754 -0.647231 -0.590740 0.599866
8.00195 5.41826 8.32753 -0.168142 -0.030191 0.070767
3.66360 4.69096 0.17026 -3.728089 -0.206648 -2.139566
2.12632 8.24310 2.71098 0.068921 -0.018924 -0.045663
6.94819 8.42711 0.25325 -0.288155 -0.241978 -0.368429
6.27329 5.45436 6.78470 0.421669 0.253853 0.653887
2.19317 1.16200 5.08864 -0.116154 0.280007 0.048637
5.38688 4.50639 2.97415 0.392359 1.120343 -4.046610
5.48188 1.11430 9.41508 -0.102023 0.206865 0.021353
0.15647 4.97324 5.46930 0.449816 -0.443328 0.349086
4.42942 0.06521 6.90590 0.016202 -0.149730 0.288160
2.18708 2.51872 9.86828 0.729616 0.157102 -0.569536
10.09828 1.12793 8.94379 0.281766 0.298075 -0.164119
8.58934 8.92900 4.21776 0.155404 0.387351 0.299811
6.12064 1.65173 2.11749 -0.170099 0.043261 -1.069854
9.95830 7.10260 0.74882 -0.004548 0.109382 -0.190998
8.81687 3.44787 7.34077 0.023566 0.304615 0.149369
6.11130 2.59102 6.95902 0.360511 -0.593949 0.736767
1.53654 2.07253 2.45410 -0.360000 -0.295146 -0.658956
5.87797 8.17314 5.41604 0.017643 0.263919 0.371160
0.25778 9.49308 6.52652 -0.066713 -0.029172 0.127524
5.04861 8.91695 2.56601 -0.050918 -0.229103 -0.202528
0.26046 6.94551 7.85323 -0.154322 -0.285219 -0.421687
8.27609 5.97328 3.26527 0.638356 0.577842 0.314226
9.34805 1.34595 1.85301 -0.197412 -0.377345 -0.315996
6.23619 7.45676 9.27771 -0.158008 0.285116 0.183250
3.86715 6.08386 9.44879 -0.218513 0.546977 -1.140741
4.98614 4.67157 0.90808 3.761430 -0.436189 6.046518
2.02353 0.83302 3.47104 0.377905 0.309749 0.214616
2.41707 1.69051 1.11425 0.034402 -0.172729 0.107988
3.60853 3.31191 9.43906 -0.906365 -1.166155 -0.991388
5.52312 4.02770 6.47993 0.034561 -0.321841 0.058081
6.03108 8.09164 1.57193 -0.029992 0.075577 0.168145
6.24381 6.59298 5.59898 -0.112344 0.067763 -0.186416
4.25302 0.42927 8.50738 0.008122 -0.075860 -0.136629
5.18101 1.66251 0.75252 0.235110 -0.099005 0.541689
8.15811 7.61305 3.40165 -0.249659 -1.040746 -0.285058
6.03200 2.42974 8.58822 0.084686 -0.057867 -0.347474
5.34159 1.30910 6.30898 0.086344 0.222713 -0.141972
0.50622 6.67408 9.44995 -0.112761 0.003025 0.396881
1.55815 1.44393 8.77679 0.019535 -0.010394 0.286740
8.77590 6.86010 7.69982 0.434184 0.116362 -0.106979
1.04000 7.92759 1.50168 -0.095479 0.033204 -0.021102
7.68767 2.50316 6.55875 -0.271067 -0.275591 -0.194421
9.34647 2.55160 8.61902 -0.084679 -0.152218 0.024412
6.79891 5.28295 3.04539 0.878193 0.269535 0.267048
4.94420 8.23003 4.06322 0.161942 0.473334 0.034618
5.04156 8.66576 6.79174 0.001235 0.119667 -0.136995
9.81190 8.58755 5.27516 -0.051162 0.036949 -0.107855
3.53295 8.85054 1.96117 -0.170275 -0.037836 0.054173
5.79022 0.19331 2.79829 0.184720 0.720153 0.140862
0.79998 5.78933 6.75999 0.038859 0.109870 -0.230208
9.97633 3.50294 6.16235 0.034373 0.137773 -0.098627
8.98932 5.49572 4.71121 -0.983649 0.316260 -0.871136
2.75300 2.74045 5.15411 -0.333836 -0.345787 0.002284
9.81301 0.73342 0.36547 -0.072394 -0.045754 0.151225
6.81682 10.05066 9.55237 0.055904 -0.016418 0.050305
9.31378 0.15330 3.23890 -0.015357 -0.033984 0.040686
1.20915 3.95083 0.10045 -0.024742 0.493317 0.202967
9.30673 10.02013 7.87849 -0.000627 -0.027138 -0.050817
4.05951 5.53150 3.62619 -1.660279 0.131031 0.742316
7.18731 9.40843 5.28752 0.185877 0.071289 -0.029869
9.35609 5.65793 1.77568 -0.337805 -0.148294 0.144880
8.63311 8.20826 0.47017 0.455626 -0.285848 0.148678
3.20542 10.10904 5.75163 -0.160231 0.382396 -0.237405
1.30776 4.65729 4.21263 0.974842 -0.793204 1.021901
1.20961 8.33136 7.37813 0.063539 0.015984 -0.053980
5.58848 2.87007 3.19167 -0.933864 -1.162868 1.403944
7.77313 2.02385 1.62937 -0.373776 0.049565 0.242059
0.76939 0.87100 5.93674 0.096498 0.106979 -0.120577
3.73259 4.93881 4.94317 -0.368896 -0.566435 -1.169439
2.55946 4.07546 4.80416 -0.298444 -0.322646 -0.092306
9.05642 9.14586 0.39266 0.004854 0.003695 -0.024265
3.18795 9.22326 5.23595 -0.041621 0.115681 -0.019888
1.99538 7.96898 6.82862 0.000606 0.012903 0.094436
5.06130 2.50169 4.01181 0.244534 0.181619 -0.472098
7.73956 2.69961 0.85402 -0.056369 0.026296 -0.003994
0.10307 1.64281 6.00009 -0.037660 0.056966 0.016963
7.00015 9.70752 8.52461 -0.001294 -0.007038 0.026185
9.35303 0.89393 4.06653 0.032242 0.035569 0.054281
0.86957 4.54156 9.40397 0.328714 0.107298 0.106377
8.44321 0.41343 7.49615 -0.014614 0.013734 -0.000190
4.49075 6.51799 3.81112 -0.000911 -0.216315 -0.316804
7.56582 9.57946 6.29820 0.014169 0.014083 -0.016009
0.04963 5.06440 2.12116 0.119045 0.093651 -0.119425
7.68066 0.50078 9.83632 -0.024897 -0.007445 -0.035915
0.19924 9.96097 3.23780 0.016327 -0.049474 -0.028949
0.27955 3.74167 0.69611 0.999849 0.557639 0.064389
8.95777 9.15983 8.45532 0.000757 -0.004604 -0.016309
3.08728 5.69898 3.07663 0.783605 -0.170849 -0.351452
6.70941 0.17031 4.94778 -0.011059 0.002365 0.019093
8.76812 5.02395 1.08666 0.060889 0.027102 -0.044749
3.63615 5.65632 5.61994 -0.169142 0.911757 1.085628
0.89202 3.91797 3.59104 0.066267 0.284443 0.221153
-----------------------------------------------------------------------------------
total drift: -0.021594 -0.041392 -0.016478
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -625.3706046931 eV
energy without entropy= -625.3402302133 energy(sigma->0) = -625.36047987
d Force = 0.1505127E+01[ 0.127E+01, 0.174E+01] d Energy = 0.1518106E+01-0.130E-01
d Force = 0.2122290E+02[ 0.188E+02, 0.237E+02] d Ewald = 0.2143463E+02-0.212E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) :-0.5630173E+00 (-0.1753412E+02)
number of electron 379.0000033 magnetization
augmentation part 18.5804132 magnetization
free energy = -0.625933621364E+03 energy without entropy= -0.625903097517E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 2) ---------------------------------------
eigenvalue-minimisations : 4504
total energy-change (2. order) :-0.5855256E+00 (-0.7921971E+00)
number of electron 379.0000033 magnetization
augmentation part 18.5983662 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7369
0.7369
free energy = -0.626519146940E+03 energy without entropy= -0.626489124294E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 3) ---------------------------------------
eigenvalue-minimisations : 4600
total energy-change (2. order) : 0.7504431E-01 (-0.2449067E-01)
number of electron 379.0000033 magnetization
augmentation part 18.5810706 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0519
1.0519 1.0519
free energy = -0.626444102634E+03 energy without entropy= -0.626414162671E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 4) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) : 0.4100192E-01 (-0.2496535E-01)
number of electron 379.0000034 magnetization
augmentation part 18.5682948 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1066
1.2548 1.2548 0.8103
free energy = -0.626403100716E+03 energy without entropy= -0.626373152099E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 5) ---------------------------------------
eigenvalue-minimisations : 5256
total energy-change (2. order) : 0.8396769E-02 (-0.2852972E-02)
number of electron 379.0000033 magnetization
augmentation part 18.5711248 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2738
2.2359 0.9925 0.9925 0.8741
free energy = -0.626394703947E+03 energy without entropy= -0.626364515179E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 6) ---------------------------------------
eigenvalue-minimisations : 5264
total energy-change (2. order) : 0.9063435E-03 (-0.2113543E-02)
number of electron 379.0000033 magnetization
augmentation part 18.5699056 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2468
2.3553 0.9484 0.9484 0.9908 0.9908
free energy = -0.626393797603E+03 energy without entropy= -0.626363070677E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 7) ---------------------------------------
eigenvalue-minimisations : 4696
total energy-change (2. order) : 0.6820454E-05 (-0.4576117E-03)
number of electron 379.0000033 magnetization
augmentation part 18.5709702 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2484
2.3558 1.4414 0.9651 0.9651 1.0995 0.6632
free energy = -0.626393790783E+03 energy without entropy= -0.626362733652E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 8) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.1744516E-03 (-0.1095890E-03)
number of electron 379.0000033 magnetization
augmentation part 18.5711536 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3203
2.7162 1.8160 0.9517 0.9517 1.1620 0.8224 0.8224
free energy = -0.626393616331E+03 energy without entropy= -0.626362019965E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 9) ---------------------------------------
eigenvalue-minimisations : 4640
total energy-change (2. order) : 0.6180358E-04 (-0.1674564E-04)
number of electron 379.0000033 magnetization
augmentation part 18.5707225 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3726
2.8922 2.1400 0.9724 0.9724 1.2231 1.0977 0.9300 0.7527
free energy = -0.626393554528E+03 energy without entropy= -0.626361255900E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 10) ---------------------------------------
eigenvalue-minimisations : 4960
total energy-change (2. order) : 0.2522715E-04 (-0.1473418E-04)
number of electron 379.0000033 magnetization
augmentation part 18.5705442 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3437
3.0586 2.1980 0.9622 0.9622 1.1479 1.1479 0.7750 0.9208 0.9208
free energy = -0.626393529300E+03 energy without entropy= -0.626360377529E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 11) ---------------------------------------
eigenvalue-minimisations : 4240
total energy-change (2. order) : 0.1956220E-04 (-0.4975223E-05)
number of electron 379.0000033 magnetization
augmentation part 18.5707620 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3939
3.0401 2.6016 1.2847 1.2847 0.9855 0.9855 1.0694 1.0694 0.8685 0.7495
free energy = -0.626393509738E+03 energy without entropy= -0.626359605864E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 12) ---------------------------------------
eigenvalue-minimisations : 3040
total energy-change (2. order) : 0.1593903E-04 (-0.1857537E-05)
number of electron 379.0000033 magnetization
augmentation part 18.5707562 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3415
3.2304 2.5744 1.3675 1.3675 0.9859 0.9859 0.9885 0.9885 0.8352 0.7162
0.7162
free energy = -0.626393493799E+03 energy without entropy= -0.626359011402E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 13) ---------------------------------------
eigenvalue-minimisations : 2960
total energy-change (2. order) :-0.1434207E-04 (-0.1317443E-05)
number of electron 379.0000033 magnetization
augmentation part 18.5707394 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2740
3.1659 2.6460 1.3695 1.3695 0.9995 0.9995 1.0037 1.0037 0.8684 0.7501
0.5560 0.5560
free energy = -0.626393508141E+03 energy without entropy= -0.626359517747E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 14) ---------------------------------------
eigenvalue-minimisations : 2984
total energy-change (2. order) :-0.1104354E-04 (-0.9792965E-06)
number of electron 379.0000033 magnetization
augmentation part 18.5707350 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4239
2.3117 3.3416 2.6323 1.4357 1.4357 1.0077 1.0077 0.9664 0.9664 0.7553
0.8559 0.8974 0.8974
free energy = -0.626393519185E+03 energy without entropy= -0.626359962904E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 15) ---------------------------------------
eigenvalue-minimisations : 4912
total energy-change (2. order) :-0.8116028E-04 (-0.4587919E-04)
number of electron 379.0000033 magnetization
augmentation part 18.5707617 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3168
3.3431 2.1603 2.6314 1.4357 1.4357 1.0083 1.0083 0.9670 0.9670 0.7554
0.8560 0.8984 0.8984 0.0703
free energy = -0.626393600345E+03 energy without entropy= -0.626362847297E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 16) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) :-0.3722988E-04 (-0.2080241E-04)
number of electron 379.0000033 magnetization
augmentation part 18.5707100 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2793
3.3104 1.7575 2.6758 1.5289 1.3835 1.0586 1.0586 0.9734 0.9734 0.9329
0.9329 0.8662 0.7580 0.7085 0.2703
free energy = -0.626393637575E+03 energy without entropy= -0.626363181285E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 17) ---------------------------------------
eigenvalue-minimisations : 3240
total energy-change (2. order) : 0.1638373E-04 (-0.3112030E-05)
number of electron 379.0000033 magnetization
augmentation part 18.5707141 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3526
3.5497 2.7595 1.6756 1.6756 1.4465 1.4465 1.0386 1.0386 0.9817 0.9817
1.0633 1.0633 0.8689 0.7714 0.8039 0.4764
free energy = -0.626393621191E+03 energy without entropy= -0.626362832919E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 18) ---------------------------------------
eigenvalue-minimisations : 4752
total energy-change (2. order) : 0.1444686E-03 (-0.6821983E-04)
number of electron 379.0000033 magnetization
augmentation part 18.5706733 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4082
3.5323 3.5323 2.7673 1.2589 1.2589 1.6359 1.3464 0.9754 0.9754 0.9763
0.9763 0.9428 0.8732 0.7601 0.8529 0.8529 0.4220
free energy = -0.626393476723E+03 energy without entropy= -0.626359002088E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 19) ---------------------------------------
eigenvalue-minimisations : 4552
total energy-change (2. order) : 0.1088735E-03 (-0.6195075E-04)
number of electron 379.0000033 magnetization
augmentation part 18.5706923 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3255
3.4516 3.4516 2.7782 1.2713 1.2713 1.6361 1.3449 0.9748 0.9748 0.9745
0.9745 0.9463 0.8712 0.7602 0.8564 0.8564 0.4245 0.0400
free energy = -0.626393367849E+03 energy without entropy= -0.626355453194E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 20) ---------------------------------------
eigenvalue-minimisations : 4568
total energy-change (2. order) : 0.6575172E-04 (-0.2398281E-04)
number of electron 379.0000033 magnetization
augmentation part 18.5707722 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2986
3.8701 2.5989 2.3874 1.3768 1.3768 1.0199 1.0199 1.4897 0.9815 0.9815
1.1260 1.1260 1.1510 0.9479 0.8647 0.7620 0.7923 0.4045 0.3971
free energy = -0.626393302097E+03 energy without entropy= -0.626353491146E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 21) ---------------------------------------
eigenvalue-minimisations : 4456
total energy-change (2. order) :-0.9100979E-04 (-0.1750221E-04)
number of electron 379.0000033 magnetization
augmentation part 18.5707916 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3352
3.3706 3.6502 2.5927 2.1794 1.1148 1.1148 1.4864 1.0072 1.0072 1.1122
1.1122 0.9817 0.9817 1.0410 1.0410 0.8539 0.7615 0.4635 0.4635 0.3679
free energy = -0.626393393107E+03 energy without entropy= -0.626355820129E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 22) ---------------------------------------
eigenvalue-minimisations : 4552
total energy-change (2. order) :-0.8383959E-04 (-0.2608343E-04)
number of electron 379.0000033 magnetization
augmentation part 18.5707879 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4953
7.4242 3.7107 2.7535 2.0883 0.9632 0.9632 1.5851 1.0159 1.0159 0.9810
0.9810 1.0454 1.0454 1.0424 1.0424 0.8581 0.7618 0.6369 0.6369 0.4600
0.3906
free energy = -0.626393476947E+03 energy without entropy= -0.626358645461E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 23) ---------------------------------------
eigenvalue-minimisations : 4448
total energy-change (2. order) :-0.7860945E-04 (-0.4486727E-04)
number of electron 379.0000033 magnetization
augmentation part 18.5707259 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7285
13.2955 3.7226 2.7531 2.0335 0.9254 0.9254 1.6089 0.8501 0.8501 0.9649
0.9649 0.9802 0.9802 1.0384 1.0384 1.0300 1.0300 0.8430 0.7619 0.5287
0.5287 0.3735
free energy = -0.626393555556E+03 energy without entropy= -0.626361855192E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 24) ---------------------------------------
eigenvalue-minimisations : 4624
total energy-change (2. order) :-0.1641547E-03 (-0.7919669E-04)
number of electron 379.0000033 magnetization
augmentation part 18.5706633 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6436
13.0016 3.7168 2.7510 2.0244 0.9280 0.9280 1.6021 0.8616 0.8616 0.9666
0.9666 0.9803 0.9803 1.0453 1.0453 1.0281 1.0281 0.8444 0.7620 0.5313
0.5313 0.3742 0.0439
free energy = -0.626393719711E+03 energy without entropy= -0.626363852849E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 25) ---------------------------------------
eigenvalue-minimisations : 4312
total energy-change (2. order) : 0.1570157E-04 (-0.2468327E-04)
number of electron 379.0000033 magnetization
augmentation part 18.5706179 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5416
11.7892 3.7217 2.7668 1.9382 1.6955 0.9242 0.9242 1.0273 1.0273 0.9780
0.9780 0.9952 0.9952 1.0230 1.0230 0.7880 0.7880 0.8367 0.7610 0.5356
0.5356 0.1912 0.4130 0.3426
free energy = -0.626393704009E+03 energy without entropy= -0.626363760235E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 26) ---------------------------------------
eigenvalue-minimisations : 3104
total energy-change (2. order) : 0.4809155E-04 (-0.3420301E-05)
number of electron 379.0000033 magnetization
augmentation part 18.5706180 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4590
10.3043 3.7581 2.7458 1.9879 1.6531 0.9167 0.9167 1.1093 1.1093 0.9802
0.9802 1.0293 1.0293 1.0273 1.0273 0.7559 0.7559 0.8411 0.7620 0.5342
0.5342 0.5272 0.5272 0.3710 0.2919
free energy = -0.626393655918E+03 energy without entropy= -0.626363462165E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 27) ---------------------------------------
eigenvalue-minimisations : 3496
total energy-change (2. order) : 0.4007881E-04 (-0.5820161E-05)
number of electron 379.0000033 magnetization
augmentation part 18.5706351 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4601
10.1165 3.7629 2.7099 2.0341 1.5645 1.3344 1.3344 0.9199 0.9199 1.0786
1.0786 0.9774 0.9774 1.0408 1.0408 0.8399 0.8399 0.8486 0.7636 0.6656
0.6656 0.6290 0.6290 0.4977 0.3239 0.3692
free energy = -0.626393615839E+03 energy without entropy= -0.626362971328E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 28) ---------------------------------------
eigenvalue-minimisations : 4056
total energy-change (2. order) : 0.1991650E-04 (-0.4140092E-05)
number of electron 379.0000033 magnetization
augmentation part 18.5706665 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4411
9.6651 3.7479 2.7576 1.8819 1.5864 1.5864 1.6675 0.9277 0.9277 1.1740
1.1740 0.8442 0.8442 0.9704 0.9704 0.8533 0.8533 0.9544 0.9544 0.3269
0.8587 0.7623 0.5680 0.5680 0.5965 0.5190 0.3694
free energy = -0.626393595923E+03 energy without entropy= -0.626362563680E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 29) ---------------------------------------
eigenvalue-minimisations : 2472
total energy-change (2. order) : 0.6501741E-05 (-0.1075667E-05)
number of electron 379.0000033 magnetization
augmentation part 18.5706665 magnetization
free energy = -0.626393589421E+03 energy without entropy= -0.626362384879E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.9924 2 -84.7386 3 -87.1802 4 -85.9916 5 -86.4491
6 -86.3977 7 -86.4736 8 -86.6802 9 -86.5173 10 -86.7645
11 -87.1230 12 -86.1467 13 -86.5092 14 -85.8451 15 -86.7858
16 -86.3273 17 -86.1514 18 -86.8128 19 -86.1763 20 -86.8425
21 -85.7958 22 -87.1193 23 -86.5270 24 -86.4377 25 -86.3243
26 -73.0809 27 -73.1594 28 -73.1163 29 -72.8620 30 -72.5610
31 -72.5858 32 -72.9308 33 -72.7460 34 -73.1682 35 -72.9401
36 -72.5856 37 -72.4517 38 -72.5854 39 -73.0546 40 -72.2759
41 -72.5837 42 -72.0062 43 -72.5246 44 -72.5674 45 -72.5176
46 -72.2816 47 -73.2428 48 -73.2431 49 -72.1763 50 -72.6446
51 -73.0700 52 -72.7306 53 -72.5665 54 -72.6178 55 -72.9646
56 -72.9588 57 -50.0577 58 -50.1800 59 -50.2032 60 -49.9525
61 -50.8043 62 -49.9367 63 -49.9564 64 -64.7665 65 -65.1859
66 -65.0638 67 -64.6724 68 -65.0778 69 -65.2844 70 -64.6283
71 -64.8341 72 -30.2747 73 -35.6344 74 -36.1937 75 -35.6937
76 -35.8006 77 -36.0627 78 -35.6070 79 -34.5429 80 -34.5300
81 -33.7130 82 -34.4359 83 -34.2073 84 -34.4243 85 -34.0802
86 -34.4202 87 -34.4097 88 -34.0089 89 -34.2505 90 -33.9896
91 -34.2618 92 -33.9810 93 -35.4245 94 -35.5488
E-fermi : 3.9133 XC(G=0): -9.0788 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.3110 2.00000
2 -18.0919 2.00000
3 -17.8147 2.00000
4 -17.6937 2.00000
5 -17.6768 2.00000
6 -17.5868 2.00000
7 -17.4650 2.00000
8 -17.4379 2.00000
9 -17.4237 2.00000
10 -17.2183 2.00000
11 -17.1152 2.00000
12 -17.0812 2.00000
13 -17.0002 2.00000
14 -16.9480 2.00000
15 -16.8230 2.00000
16 -16.8079 2.00000
17 -16.7637 2.00000
18 -16.7369 2.00000
19 -16.7138 2.00000
20 -16.6364 2.00000
21 -16.6008 2.00000
22 -16.4934 2.00000
23 -16.4694 2.00000
24 -16.3999 2.00000
25 -16.3848 2.00000
26 -16.2976 2.00000
27 -16.2120 2.00000
28 -16.1990 2.00000
29 -16.0950 2.00000
30 -16.0382 2.00000
31 -15.7002 2.00000
32 -14.1653 2.00000
33 -13.5933 2.00000
34 -13.3676 2.00000
35 -13.1193 2.00000
36 -12.9431 2.00000
37 -12.8982 2.00000
38 -12.8579 2.00000
39 -12.6335 2.00000
40 -10.0394 2.00000
41 -10.0090 2.00000
42 -9.5047 2.00000
43 -9.3137 2.00000
44 -9.2386 2.00000
45 -8.5224 2.00000
46 -8.4118 2.00000
47 -7.6681 2.00000
48 -7.2205 2.00000
49 -6.9484 2.00000
50 -6.9100 2.00000
51 -6.7608 2.00000
52 -6.6251 2.00000
53 -6.5555 2.00000
54 -6.4859 2.00000
55 -6.4000 2.00000
56 -6.1641 2.00000
57 -6.1350 2.00000
58 -5.9136 2.00000
59 -5.7746 2.00000
60 -5.5786 2.00000
61 -5.4360 2.00000
62 -5.2560 2.00000
63 -5.1980 2.00000
64 -5.0746 2.00000
65 -4.8421 2.00000
66 -4.8199 2.00000
67 -4.7845 2.00000
68 -4.7030 2.00000
69 -4.5465 2.00000
70 -4.5352 2.00000
71 -4.4676 2.00000
72 -4.4000 2.00000
73 -4.2440 2.00000
74 -4.2067 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4344.27088 -3980.26580 -3646.97821 502.52189 -294.20301 350.40508
Hartree 2555.87842 2626.13877 2860.92830 97.91334 -195.57591 144.72412
E(xc) -1639.90347 -1638.93786 -1639.52944 0.74960 -0.37378 0.47833
Local -3487.40014 -3852.62931 -4432.25763 -556.16867 484.80506 -471.66953
n-local -105.71714 -97.76774 -93.84005 12.81184 -0.55506 2.48508
augment 90.91393 87.49910 85.68372 -3.62212 -0.32161 -1.10844
Kinetic 6453.38193 6375.42938 6387.53913 -68.01671 9.46468 -30.21971
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.2603135 -3.1558013 -1.0765095 -13.8108362 3.2403732 -4.9050816
in kB 0.3976730 -4.8210220 -1.6445509 -21.0983957 4.9502199 -7.4933444
external PRESSURE = -2.0226333 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
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length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.864E+02 0.698E+02 0.430E+02 0.979E+02 -.924E+02 -.453E+02 -.115E+02 0.226E+02 0.217E+01 -.672E-02 -.973E-02 0.108E-01
0.106E+03 0.283E+02 0.123E+03 -.115E+03 -.209E+02 -.146E+03 0.891E+01 -.741E+01 0.233E+02 0.707E-02 -.835E-02 -.341E-02
-.266E+02 -.511E+02 -.587E+02 0.337E+02 0.511E+02 0.760E+02 -.708E+01 0.331E+00 -.172E+02 0.364E-02 -.453E-02 0.258E-03
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-.471E+02 0.574E+02 0.471E+02 0.603E+02 -.801E+02 -.551E+02 -.132E+02 0.227E+02 0.810E+01 -.202E-01 0.137E-01 0.193E-01
0.429E+01 0.424E+02 0.236E+02 -.186E+02 -.405E+02 -.137E+02 0.139E+02 -.177E+01 -.102E+02 -.132E-01 0.282E-02 0.184E-01
-.302E+02 -.180E+02 -.445E+02 0.476E+02 0.188E+02 0.536E+02 -.181E+02 0.841E-01 -.940E+01 0.121E-01 0.318E-02 0.265E-01
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0.149E+02 -.292E+02 0.238E+02 -.198E+02 0.264E+02 -.274E+02 0.494E+01 0.293E+01 0.367E+01 -.820E-02 -.101E-01 0.617E-02
0.130E+02 -.837E+02 -.505E+02 -.106E+02 0.826E+02 0.500E+02 -.167E+01 0.771E+00 0.174E+00 -.713E-02 0.105E-01 -.154E-01
0.389E+01 0.227E+02 -.364E+01 -.145E+01 -.236E+02 0.258E+01 -.244E+01 0.880E+00 0.104E+01 -.416E-02 -.405E-02 -.721E-03
0.481E+02 -.387E+02 0.839E+02 -.466E+02 0.407E+02 -.879E+02 -.179E+01 -.252E+01 0.431E+01 0.754E-02 0.497E-02 0.343E-02
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0.466E+02 0.515E+02 -.145E+01 -.487E+02 -.471E+02 0.544E+01 0.203E+01 -.411E+01 -.414E+01 0.401E-02 -.447E-02 0.676E-02
0.857E+01 -.762E+02 0.118E+03 -.401E+01 0.946E+02 -.127E+03 -.407E+01 -.194E+02 0.108E+02 -.526E-02 0.205E-01 0.171E-01
-.126E+03 -.859E-01 -.669E+02 0.128E+03 0.104E+02 0.837E+02 -.247E+01 -.102E+02 -.169E+02 -.504E-02 -.581E-02 0.238E-02
-.301E+02 -.158E+02 -.434E+02 0.396E+02 0.191E+02 0.435E+02 -.105E+02 -.266E+01 0.137E+00 0.874E-02 0.418E-02 0.243E-02
-.613E+02 -.850E+02 -.469E+02 0.620E+02 0.811E+02 0.554E+02 -.849E+00 0.385E+01 -.839E+01 -.134E-01 0.541E-02 -.828E-02
0.150E+02 -.157E+02 0.426E+01 -.106E+02 0.125E+02 -.116E+01 -.435E+01 0.321E+01 -.318E+01 -.440E-02 -.281E-02 0.111E-01
0.130E+02 -.253E+02 -.731E+02 0.245E+01 0.792E+01 0.813E+02 -.170E+02 0.179E+02 -.782E+01 0.104E-01 0.606E-02 0.982E-02
0.175E+02 -.321E+02 -.155E+01 -.167E+02 0.343E+02 0.888E+00 0.250E+00 -.347E+01 0.733E+00 0.487E-02 0.707E-02 0.112E-01
-.276E+02 -.384E+02 -.560E+00 0.305E+02 0.445E+02 0.822E-01 -.282E+01 -.619E+01 0.461E+00 -.127E-02 -.230E-02 -.180E-02
0.169E+02 0.639E+02 0.292E+02 -.171E+02 -.699E+02 -.328E+02 0.935E-01 0.606E+01 0.357E+01 0.781E-03 -.103E-02 0.128E-02
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0.254E+02 0.173E+02 -.412E+02 -.288E+02 -.194E+02 0.465E+02 0.352E+01 0.233E+01 -.546E+01 0.242E-02 0.579E-03 0.135E-02
-.863E+01 -.586E+02 0.387E+02 0.843E+01 0.632E+02 -.439E+02 0.185E+00 -.457E+01 0.522E+01 -.176E-02 0.258E-02 -.285E-02
0.375E+02 -.354E+02 0.777E+01 -.420E+02 0.409E+02 -.736E+01 0.449E+01 -.546E+01 -.413E+00 -.155E-02 0.365E-03 0.243E-02
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0.699E+01 -.425E+02 -.231E+02 -.674E+01 0.459E+02 0.270E+02 -.225E+00 -.339E+01 -.384E+01 -.238E-02 -.127E-02 0.278E-02
0.771E+01 -.220E+02 0.249E+02 -.911E+01 0.252E+02 -.291E+02 0.175E+01 -.297E+01 0.439E+01 -.293E-02 0.187E-02 -.219E-02
0.320E+02 -.129E+02 0.172E+02 -.362E+02 0.157E+02 -.191E+02 0.428E+01 -.281E+01 0.191E+01 -.832E-03 -.159E-04 0.176E-03
0.671E+01 -.231E+02 0.269E+01 -.440E+01 0.280E+02 -.204E+01 -.232E+01 -.522E+01 -.106E+01 0.140E-02 0.201E-04 0.693E-03
-.153E+02 -.886E+01 -.376E+02 0.172E+02 0.973E+01 0.426E+02 -.191E+01 -.859E+00 -.502E+01 -.188E-03 -.107E-02 0.126E-02
-.362E+02 0.276E+02 -.722E+01 0.406E+02 -.304E+02 0.876E+01 -.428E+01 0.292E+01 -.172E+01 -.298E-02 0.325E-02 -.178E-02
-.288E+02 -.222E+02 -.104E+02 0.331E+02 0.252E+02 0.118E+02 -.430E+01 -.306E+01 -.145E+01 -.857E-03 -.305E-03 -.157E-02
-.342E+02 0.167E+02 0.755E+01 0.393E+02 -.184E+02 -.749E+01 -.506E+01 0.164E+01 -.785E-01 -.139E-02 -.329E-02 0.131E-02
0.357E+02 -.382E+01 -.281E+02 -.395E+02 0.332E+01 0.309E+02 0.445E+01 0.106E+01 -.255E+01 -.317E-02 0.390E-02 -.476E-02
0.103E+02 0.310E+02 -.184E+02 -.121E+02 -.353E+02 0.213E+02 0.182E+01 0.438E+01 -.290E+01 -.112E-02 -.245E-02 -.557E-03
0.476E+02 -.147E+02 0.359E+02 -.524E+02 0.156E+02 -.390E+02 0.480E+01 -.729E+00 0.249E+01 0.164E-02 0.203E-02 0.337E-03
0.334E+01 -.451E+02 0.160E+02 -.574E+01 0.498E+02 -.177E+02 0.239E+01 -.474E+01 0.171E+01 -.674E-04 -.273E-03 0.119E-02
0.215E+02 0.340E+02 0.295E+02 -.243E+02 -.370E+02 -.329E+02 0.285E+01 0.302E+01 0.334E+01 -.286E-02 0.211E-02 -.488E-02
0.207E+02 -.508E+02 -.547E+02 -.214E+02 0.551E+02 0.591E+02 0.753E+00 -.473E+01 -.462E+01 0.161E-02 0.436E-03 0.156E-02
0.281E+02 0.329E+02 0.496E+02 -.301E+02 -.363E+02 -.527E+02 0.225E+01 0.403E+01 0.352E+01 -.391E-02 0.553E-02 0.374E-02
-----------------------------------------------------------------------------------------------
0.678E+02 -.104E+03 -.394E+02 -.316E-12 0.213E-13 -.711E-13 -.678E+02 0.104E+03 0.394E+02 0.812E-02 -.741E-01 0.484E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.16881 6.55639 8.51622 -0.828473 -0.413449 0.759848
8.00251 5.41617 8.32680 -0.139275 0.042218 0.113642
3.69949 4.68404 0.19984 -3.030090 0.224663 -2.165561
2.13092 8.24508 2.71167 -0.162526 -0.093372 -0.065897
6.94452 8.42537 0.25094 0.006646 -0.069726 -0.117917
6.27377 5.46335 6.79333 0.222631 -0.294165 -0.043533
2.19653 1.15581 5.08935 -0.197735 0.408834 0.033861
5.32081 4.51661 2.78487 2.225695 0.667241 -1.062697
5.48108 1.11512 9.41642 -0.007350 0.075801 -0.058377
0.15794 4.97067 5.48100 0.122613 -0.120148 -0.292788
4.42914 0.06384 6.90612 0.033840 -0.021060 0.138995
2.19407 2.50441 9.86170 0.004566 0.773656 -0.039036
10.09839 1.12797 8.94396 0.131999 0.173023 -0.119523
8.58934 8.93217 4.21863 0.069587 0.040678 0.129535
6.12213 1.65015 2.11290 -0.162563 0.066232 -0.384765
9.95099 7.10839 0.74809 0.291052 -0.202358 -0.095535
8.81839 3.44983 7.34216 -0.089088 0.120366 0.008434
6.11169 2.58730 6.96132 0.174003 -0.091684 0.257401
1.54020 2.07874 2.45792 -0.312779 -0.467414 -0.518319
5.87376 8.17107 5.41355 0.196732 0.193437 0.310576
0.25698 9.49449 6.52624 0.000817 -0.082631 0.089141
5.04941 8.91330 2.56950 -0.056159 0.026983 -0.248798
0.25558 6.94355 7.84547 0.088975 -0.074597 0.135751
8.28701 5.98003 3.27117 -0.131917 0.000445 -0.067659
9.35567 1.34985 1.85680 -0.463969 -0.379954 -0.336344
6.24070 7.45775 9.27912 -0.277292 0.136117 0.052668
3.85384 6.10047 9.44381 0.477911 -0.614012 -0.224344
5.01114 4.66221 1.05880 1.599239 -0.363938 3.220580
2.02077 0.82822 3.47345 0.302903 0.391565 -0.019160
2.41459 1.69463 1.11231 0.117517 -0.260325 0.184205
3.59635 3.30810 9.44142 0.080454 -0.371624 -0.551068
5.51312 4.02989 6.46916 0.443700 -0.271917 0.501938
6.03193 8.09227 1.57226 -0.057583 0.017973 0.084785
6.24521 6.59110 5.59571 -0.126533 0.147230 0.027875
4.25316 0.42917 8.50704 -0.005373 -0.034141 -0.051310
5.18159 1.66151 0.75416 0.101682 -0.018686 0.215024
8.15719 7.60804 3.39976 -0.088333 -0.320006 -0.063206
6.03235 2.43056 8.58618 0.019548 -0.077598 -0.079891
5.34187 1.31043 6.30836 0.022312 0.044241 -0.045960
0.51039 6.67315 9.45191 -0.227918 0.051821 0.118019
1.55667 1.44548 8.77736 0.088388 -0.078454 0.130849
8.77741 6.86142 7.70037 0.194677 0.034009 -0.095342
1.03956 7.92574 1.49995 -0.015675 0.102063 0.078790
7.68597 2.50352 6.55811 -0.067562 -0.177125 -0.072504
9.34701 2.55079 8.61925 -0.056814 -0.066602 0.010124
6.81239 5.29032 3.05509 -0.546362 -0.409092 -0.285712
4.94161 8.22202 4.06031 0.183896 0.579786 0.128026
5.04154 8.66634 6.79205 -0.002393 0.051204 -0.088876
9.81253 8.58683 5.27527 -0.054563 0.054013 -0.072700
3.52943 8.85051 1.96149 0.059328 -0.016430 0.016779
5.78987 0.19545 2.79833 0.110208 0.299385 0.073072
0.79782 5.79283 6.76521 0.121262 -0.093389 -0.352051
9.97769 3.50387 6.15896 -0.013821 0.026708 0.070155
8.98743 5.49616 4.70782 -0.407739 0.143921 -0.321084
2.76356 2.71850 5.15786 -0.650862 0.912125 -0.220117
9.81274 0.73348 0.36543 -0.019429 -0.006734 0.123100
6.81735 10.05077 9.55224 0.006946 -0.010001 0.035430
9.31222 0.15113 3.23898 0.074730 0.092690 0.008495
1.19544 3.96107 0.11105 0.653287 -0.236814 -0.334555
9.30690 10.01982 7.87847 -0.005721 -0.000795 -0.020398
4.04590 5.54443 3.62830 -0.307985 -0.527974 0.356568
7.18783 9.40818 5.28762 0.072814 0.051151 -0.027012
9.35539 5.65677 1.77521 -0.149968 -0.030570 0.109995
8.63578 8.20676 0.47085 0.123339 -0.075067 0.054847
3.20485 10.10798 5.75177 -0.063854 0.243961 -0.136642
1.30839 4.67226 4.19927 0.481803 -1.078672 1.056681
1.21085 8.33010 7.37967 -0.016209 0.066987 -0.098101
5.60006 2.84848 3.20331 -1.008884 0.628809 0.256243
7.77244 2.02488 1.63001 -0.135222 -0.016629 0.102427
0.76957 0.87136 5.93675 0.044999 0.038667 -0.070019
3.76208 4.92451 4.92570 -1.490196 0.520393 0.374630
2.53197 4.09780 4.80196 1.055364 -1.217974 0.087372
9.05664 9.14626 0.39280 -0.009538 -0.020778 -0.017971
3.18854 9.22316 5.23647 -0.045413 0.062327 -0.030128
1.99537 7.96883 6.82779 0.001344 0.013213 0.083671
5.06302 2.49903 4.01164 0.090833 0.229141 -0.218311
7.73916 2.69953 0.85379 -0.012497 0.018765 0.001304
0.10292 1.64278 6.00033 -0.014122 0.034568 0.000389
7.00019 9.70734 8.52463 -0.002409 0.003651 0.013614
9.35280 0.89397 4.06634 0.026353 0.015558 0.038011
0.86522 4.53770 9.40053 0.345778 0.211167 0.192529
8.44327 0.41332 7.49623 -0.010085 0.014247 -0.002985
4.49102 6.52206 3.81717 -0.005912 -0.271283 -0.409335
7.56583 9.57940 6.29814 0.006412 0.009175 -0.005836
0.04817 5.06257 2.12382 0.119386 0.129631 -0.173150
7.68064 0.50097 9.83630 -0.013030 -0.010909 -0.019503
0.19948 9.96178 3.23794 -0.003344 -0.060694 -0.019579
0.27592 3.73526 0.68924 0.665583 0.559512 0.314464
8.95765 9.15977 8.45523 0.005642 -0.002835 -0.006633
3.09985 5.69357 3.08735 -0.071655 0.144999 -0.605729
6.70944 0.17007 4.94771 -0.006059 0.012096 0.015262
8.76830 5.02415 1.08619 0.025097 0.009825 -0.007562
3.63255 5.67276 5.63305 0.064062 -0.442607 -0.207316
0.88763 3.90837 3.58372 0.216327 0.577965 0.455734
-----------------------------------------------------------------------------------
total drift: -0.019429 -0.040414 -0.026235
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -626.3935894208 eV
energy without entropy= -626.3623848793 energy(sigma->0) = -626.38318791
d Force = 0.8880333E+00[ 0.496E-01, 0.173E+01] d Energy = 0.1022985E+01-0.135E+00
d Force = 0.1764602E+02[ 0.976E+01, 0.255E+02] d Ewald = 0.1842317E+02-0.777E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.2919339E+00 (-0.2170813E+02)
number of electron 378.9999988 magnetization
augmentation part 18.6484693 magnetization
free energy = -0.626101662064E+03 energy without entropy= -0.626052662445E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 2) ---------------------------------------
eigenvalue-minimisations : 4536
total energy-change (2. order) :-0.5221954E+00 (-0.7748471E+00)
number of electron 378.9999990 magnetization
augmentation part 18.6689123 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8909
0.8909
free energy = -0.626623857430E+03 energy without entropy= -0.626569568560E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 3) ---------------------------------------
eigenvalue-minimisations : 4592
total energy-change (2. order) : 0.1453862E+00 (-0.3233258E-01)
number of electron 378.9999990 magnetization
augmentation part 18.6465539 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3673
0.9797 1.7549
free energy = -0.626478471280E+03 energy without entropy= -0.626423556310E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 4) ---------------------------------------
eigenvalue-minimisations : 4440
total energy-change (2. order) : 0.4243960E-01 (-0.3037587E-01)
number of electron 378.9999990 magnetization
augmentation part 18.6292849 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2453
1.9202 0.9079 0.9079
free energy = -0.626436031677E+03 energy without entropy= -0.626380989325E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 5) ---------------------------------------
eigenvalue-minimisations : 5032
total energy-change (2. order) : 0.3909457E-02 (-0.5829257E-02)
number of electron 378.9999989 magnetization
augmentation part 18.6316004 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2747
2.3455 1.0247 1.0247 0.7037
free energy = -0.626432122221E+03 energy without entropy= -0.626377084886E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 6) ---------------------------------------
eigenvalue-minimisations : 4432
total energy-change (2. order) : 0.5164751E-03 (-0.1854872E-02)
number of electron 378.9999989 magnetization
augmentation part 18.6328539 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2508
2.4335 0.9216 0.9216 0.9886 0.9886
free energy = -0.626431605745E+03 energy without entropy= -0.626376563094E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 7) ---------------------------------------
eigenvalue-minimisations : 4816
total energy-change (2. order) : 0.5133303E-03 (-0.1687341E-03)
number of electron 378.9999989 magnetization
augmentation part 18.6332775 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3063
2.5351 1.0423 1.0423 1.2535 1.2535 0.7110
free energy = -0.626431092415E+03 energy without entropy= -0.626376046521E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 8) ---------------------------------------
eigenvalue-minimisations : 4528
total energy-change (2. order) : 0.2143117E-03 (-0.1495143E-03)
number of electron 378.9999989 magnetization
augmentation part 18.6330774 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3223
2.6220 1.7664 1.2581 0.9419 0.9419 0.8628 0.8628
free energy = -0.626430878103E+03 energy without entropy= -0.626375829886E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 9) ---------------------------------------
eigenvalue-minimisations : 5192
total energy-change (2. order) : 0.7905919E-04 (-0.3241048E-04)
number of electron 378.9999989 magnetization
augmentation part 18.6331524 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3060
2.7186 2.0643 0.9791 0.9791 1.0382 1.0382 0.9041 0.7261
free energy = -0.626430799044E+03 energy without entropy= -0.626375751850E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 10) ---------------------------------------
eigenvalue-minimisations : 4592
total energy-change (2. order) : 0.1130233E-04 (-0.2161769E-04)
number of electron 378.9999989 magnetization
augmentation part 18.6331373 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3726
2.9184 2.2769 1.2586 1.2586 0.9804 0.9804 0.7842 0.9481 0.9481
free energy = -0.626430787742E+03 energy without entropy= -0.626375740383E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 11) ---------------------------------------
eigenvalue-minimisations : 3488
total energy-change (2. order) : 0.4433125E-05 (-0.2025055E-05)
number of electron 378.9999989 magnetization
augmentation part 18.6331373 magnetization
free energy = -0.626430783309E+03 energy without entropy= -0.626375736034E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -87.1360 2 -84.9138 3 -87.5668 4 -85.9391 5 -86.4792
6 -86.5552 7 -86.5656 8 -85.7811 9 -86.5773 10 -86.6473
11 -87.1002 12 -86.3505 13 -86.5517 14 -85.8610 15 -86.6070
16 -86.4741 17 -86.2222 18 -86.8095 19 -85.9110 20 -86.7579
21 -85.8616 22 -86.9797 23 -86.6917 24 -86.6392 25 -86.1786
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4313.48132 -3918.22820 -3704.26690 535.24084 -303.61720 273.11222
Hartree 2578.76777 2645.19731 2849.68829 103.37586 -192.77969 118.54901
E(xc) -1641.17931 -1640.16102 -1640.81095 0.73576 -0.34332 0.61968
Local -3542.21870 -3924.26813 -4367.43223 -589.67751 490.61360 -373.12259
n-local -106.11705 -99.43656 -97.86132 14.75567 -2.04618 -1.64393
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Kinetic 6458.35743 6379.42927 6398.82906 -71.59761 11.24773 -26.54734
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.4283146 7.5209204 1.6054958 -10.9927906 2.7934679 -9.7835422
in kB 3.7096626 11.4894820 2.4526673 -16.7933528 4.2674962 -14.9460208
external PRESSURE = 5.8839373 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.340E+01 -.451E+02 0.161E+02 -.584E+01 0.498E+02 -.178E+02 0.242E+01 -.475E+01 0.172E+01 0.542E-03 -.495E-03 0.128E-02
0.209E+02 0.340E+02 0.298E+02 -.237E+02 -.371E+02 -.333E+02 0.284E+01 0.302E+01 0.337E+01 0.684E-03 0.651E-03 -.123E-02
0.162E+02 -.557E+02 -.593E+02 -.169E+02 0.632E+02 0.669E+02 0.341E+00 -.594E+01 -.581E+01 -.375E-03 0.108E-02 0.242E-02
0.303E+02 0.318E+02 0.550E+02 -.331E+02 -.362E+02 -.594E+02 0.261E+01 0.422E+01 0.423E+01 -.489E-03 0.707E-03 0.501E-04
-----------------------------------------------------------------------------------------------
0.658E+02 -.105E+03 -.512E+02 -.995E-13 0.405E-12 0.234E-12 -.659E+02 0.105E+03 0.512E+02 0.946E-02 -.743E-02 -.627E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.12997 6.53848 8.55173 1.363763 0.316011 -0.657298
7.99659 5.41871 8.33173 0.010469 0.202908 -0.030651
3.56150 4.69592 0.09970 1.443955 -0.657061 2.890452
2.12248 8.24049 2.70870 0.270587 0.007653 0.271529
6.94622 8.42319 0.24701 -0.059355 -0.061392 0.188324
6.28270 5.44781 6.78820 0.035466 0.501367 0.162689
2.18713 1.17495 5.09046 0.235484 0.272957 -0.247399
5.43757 4.53996 2.81480 -3.849221 -0.575810 -1.850640
5.48109 1.11791 9.41351 -0.067744 -0.043104 0.357948
0.16239 4.96675 5.46448 0.157114 -0.207290 -0.229523
4.43063 0.06351 6.91172 -0.124868 0.024874 -0.368209
2.19154 2.54164 9.86266 0.428613 -2.151493 -0.081775
10.10375 1.13504 8.93900 0.047095 -0.175127 0.152776
8.59219 8.93260 4.22360 -0.137617 -0.057860 -0.265610
6.11490 1.65348 2.09893 -0.417458 0.959300 0.966290
9.96575 7.09786 0.74446 -0.324275 0.341786 0.401815
8.81415 3.45400 7.34197 0.026808 -0.110338 -0.098867
6.11866 2.58499 6.97096 0.134054 -0.750969 -0.056871
1.52597 2.05719 2.43522 -0.587470 -0.003492 0.001439
5.88345 8.17979 5.42724 -0.192350 0.185164 -0.273804
0.25732 9.49056 6.53000 -0.067264 0.149926 -0.188805
5.04680 8.91582 2.55796 0.150162 0.347687 0.451964
0.26112 6.94125 7.85404 0.095815 -0.211816 -0.719239
8.27737 5.97743 3.26611 -0.142409 0.009997 -0.020400
9.33372 1.33278 1.84156 -0.091848 -0.121317 0.140802
6.22759 7.46294 9.28073 -0.644681 -0.265727 -0.158953
3.87857 6.06889 9.43655 -1.038858 -0.043655 0.150907
5.06692 4.65094 1.13219 -2.405739 0.034201 -0.690693
2.03424 0.84611 3.47173 0.282016 0.236616 0.279952
2.42037 1.68237 1.12060 0.205133 0.267825 -1.091676
3.60437 3.29436 9.41794 0.037002 -0.413551 -0.908537
5.53517 4.01791 6.49389 -0.049396 0.098112 0.058782
6.02924 8.09276 1.57560 0.250098 -0.047120 -0.260155
6.23949 6.59786 5.59812 -0.031003 -0.324381 0.316512
4.25289 0.42781 8.50507 0.022841 0.035664 0.160043
5.18553 1.66113 0.76233 -0.229019 -0.155681 -0.733615
8.15393 7.59688 3.39790 -0.117203 0.047229 0.061227
6.03301 2.42706 8.58370 0.044108 -0.030349 0.208456
5.34267 1.31172 6.30672 0.033326 0.097534 0.102817
0.49944 6.67563 9.45598 0.177676 -0.223958 -0.027920
1.56086 1.44167 8.78250 0.214963 0.384969 0.398049
8.78480 6.86230 7.69625 0.091686 -0.102323 0.019647
1.03909 7.93064 1.50385 -0.244977 -0.105517 -0.316271
7.68386 2.49613 6.55539 0.209100 -0.052154 0.023652
9.34447 2.54838 8.61958 -0.112896 0.143867 -0.013619
6.78479 5.27071 3.03963 3.953065 1.859321 0.640999
4.95015 8.24887 4.06668 0.252896 0.464028 0.125460
5.04145 8.66821 6.78829 -0.081938 0.140403 0.139028
9.81005 8.58932 5.27225 0.140747 0.011080 0.150977
3.53322 8.84985 1.96205 -0.307012 -0.071623 -0.094553
5.79452 0.20688 2.80131 -0.017925 -0.016024 -0.044293
0.80362 5.78765 6.74877 -0.032446 0.351758 0.210000
9.97659 3.50460 6.16315 -0.269920 0.071432 0.213902
8.97147 5.50188 4.69599 -0.045890 -0.182555 -0.043560
2.73281 2.76436 5.14739 0.048667 -2.832993 0.694466
9.81205 0.73318 0.37049 0.044236 -0.148600 -0.569315
6.81743 10.05032 9.55374 -0.025201 0.002242 -0.042487
9.31589 0.15576 3.23930 -0.098646 -0.190726 0.081378
1.22751 3.94740 0.09324 -0.182882 1.357698 0.160745
9.30660 10.01991 7.87764 0.032884 0.056421 0.017764
4.03857 5.51780 3.64208 0.128845 -0.156975 0.019141
7.19061 9.41037 5.28648 0.187366 0.088848 0.096634
9.34953 5.65597 1.77990 0.008476 -0.099147 -0.116032
8.63979 8.20427 0.47283 0.173421 -0.239177 0.021370
3.20246 10.11838 5.74612 0.038223 0.275550 0.026133
1.32787 4.62229 4.24772 0.428454 -0.146957 0.743157
1.20970 8.33333 7.37506 0.004836 -0.201020 0.193466
5.55426 2.88260 3.20929 0.558490 -0.846134 -0.959710
7.76718 2.02380 1.63395 -0.252382 0.188128 -0.128594
0.77134 0.87280 5.93388 -0.192968 0.084816 0.105399
3.68962 4.95136 4.94781 0.545841 -0.973884 -1.774147
2.58584 4.03927 4.80639 -0.994263 1.675923 -0.328410
9.05616 9.14526 0.39201 0.017973 -0.027927 -0.020341
3.18645 9.22575 5.23504 -0.042769 0.259520 -0.010260
1.99543 7.96943 6.83154 0.076759 -0.007219 -0.006061
5.06607 2.50944 4.00277 -0.424490 -0.063834 0.646185
7.73880 2.70033 0.85393 -0.028179 -0.072483 0.129467
0.10240 1.64421 6.00025 -0.024790 -0.007769 -0.002519
7.00007 9.70756 8.52518 -0.002359 0.007525 0.018473
9.35397 0.89459 4.06797 0.025883 0.061264 0.013856
0.88106 4.54784 9.40975 0.260993 0.114321 -0.052400
8.44283 0.41395 7.49608 0.003147 0.002023 -0.009757
4.49067 6.50937 3.79806 -0.275211 -0.473225 -0.135661
7.56609 9.57980 6.29792 0.054635 0.044875 -0.002200
0.05362 5.06859 2.11570 0.050178 0.074354 -0.046268
7.68011 0.50045 9.83551 0.015530 0.005854 -0.011348
0.19925 9.95898 3.23708 0.052990 -0.040372 -0.037731
0.30458 3.76066 0.70478 1.092535 0.575661 0.138061
8.95793 9.15968 8.45499 0.010026 0.018713 0.004360
3.09204 5.70161 3.05839 0.539709 -0.193649 -0.271584
6.70918 0.17066 4.94836 -0.019530 0.017059 -0.013278
8.76926 5.02447 1.08606 0.002066 -0.042108 -0.057052
3.63657 5.64826 5.61948 -0.339251 1.596486 1.832737
0.89819 3.93576 3.60522 -0.122502 -0.145062 -0.121140
-----------------------------------------------------------------------------------
total drift: -0.036297 -0.026304 0.006988
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -626.4307833088 eV
energy without entropy= -626.3757360343 energy(sigma->0) = -626.41243422
d Force = 0.1530165E+00[-0.199E+01, 0.230E+01] d Energy = 0.3719389E-01 0.116E+00
d Force =-0.3517911E+02[-0.448E+02,-0.256E+02] d Ewald =-0.3553841E+02 0.359E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.037194 1 .order -0.153016 -2.300231 1.994198
(g-gl).g = 0.294E+01 g.g = 0.273E+01 gl.gl = 0.264E+02
g(Force) = 0.273E+01 g(Stress)= 0.000E+00 ortho =-0.204E+00
gamma = 0.11133
trial = 0.84871
opt step = 0.42026 (harmonic = 0.45459) maximal distance =0.05781964
next E = -626.949040 (d E = -0.55545)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) :-0.4303898E+00 (-0.5524313E+01)
number of electron 379.0000046 magnetization
augmentation part 18.6043863 magnetization
free energy = -0.626861177557E+03 energy without entropy= -0.626806476478E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 2) ---------------------------------------
eigenvalue-minimisations : 4528
total energy-change (2. order) :-0.1221901E+00 (-0.1907663E+00)
number of electron 379.0000044 magnetization
augmentation part 18.6066347 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8677
0.8677
free energy = -0.626983367626E+03 energy without entropy= -0.626928563394E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 3) ---------------------------------------
eigenvalue-minimisations : 4600
total energy-change (2. order) : 0.3296120E-01 (-0.7628046E-02)
number of electron 379.0000044 magnetization
augmentation part 18.6030352 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2985
1.0473 1.5498
free energy = -0.626950406429E+03 energy without entropy= -0.626895588782E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 4) ---------------------------------------
eigenvalue-minimisations : 4440
total energy-change (2. order) : 0.1032535E-01 (-0.7660204E-02)
number of electron 379.0000045 magnetization
augmentation part 18.6011572 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2416
1.8425 0.9412 0.9412
free energy = -0.626940081077E+03 energy without entropy= -0.626885288537E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 5) ---------------------------------------
eigenvalue-minimisations : 5168
total energy-change (2. order) : 0.1277153E-02 (-0.1320511E-02)
number of electron 379.0000045 magnetization
augmentation part 18.6025258 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3280
2.4320 1.0721 1.0721 0.7360
free energy = -0.626938803924E+03 energy without entropy= -0.626884009481E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 6) ---------------------------------------
eigenvalue-minimisations : 4424
total energy-change (2. order) :-0.5907948E-04 (-0.5398674E-03)
number of electron 379.0000044 magnetization
augmentation part 18.6024460 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2701
2.4815 0.9980 0.9980 0.9366 0.9366
free energy = -0.626938863004E+03 energy without entropy= -0.626884077577E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 7) ---------------------------------------
eigenvalue-minimisations : 4864
total energy-change (2. order) : 0.1413922E-03 (-0.6523083E-04)
number of electron 379.0000044 magnetization
augmentation part 18.6029109 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3063
2.5530 1.0268 1.0268 1.2664 1.2664 0.6983
free energy = -0.626938721612E+03 energy without entropy= -0.626883942591E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 8) ---------------------------------------
eigenvalue-minimisations : 4504
total energy-change (2. order) : 0.4203750E-04 (-0.4309398E-04)
number of electron 379.0000044 magnetization
augmentation part 18.6030302 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3249
2.6431 1.8124 0.9526 0.9526 1.2345 0.8489 0.8304
free energy = -0.626938679574E+03 energy without entropy= -0.626883909025E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 9) ---------------------------------------
eigenvalue-minimisations : 4208
total energy-change (2. order) : 0.1761495E-04 (-0.4213491E-05)
number of electron 379.0000044 magnetization
augmentation part 18.6029049 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3414
2.7829 2.1046 0.9911 0.9911 1.0476 1.0476 1.0382 0.7277
free energy = -0.626938661959E+03 energy without entropy= -0.626883895215E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 10) ---------------------------------------
eigenvalue-minimisations : 4400
total energy-change (2. order) : 0.2106764E-05 (-0.4953817E-05)
number of electron 379.0000044 magnetization
augmentation part 18.6029049 magnetization
free energy = -0.626938659852E+03 energy without entropy= -0.626883895780E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
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6 -86.5118 7 -86.5025 8 -86.2157 9 -86.5480 10 -86.7072
11 -87.1135 12 -86.2302 13 -86.5252 14 -85.8437 15 -86.6857
16 -86.4026 17 -86.2155 18 -86.8243 19 -85.9772 20 -86.8069
21 -85.8265 22 -87.0461 23 -86.6234 24 -86.5404 25 -86.2093
26 -73.1346 27 -73.5422 28 -72.5158 29 -72.7808 30 -72.4914
31 -72.7732 32 -73.0425 33 -72.7299 34 -73.2040 35 -72.9656
36 -72.5565 37 -72.4684 38 -72.6484 39 -73.0328 40 -72.4584
41 -72.5815 42 -72.0982 43 -72.5718 44 -72.6073 45 -72.5680
46 -72.5049 47 -73.1140 48 -73.2448 49 -72.1899 50 -72.5985
51 -72.9687 52 -72.7057 53 -72.5560 54 -72.6565 55 -73.0525
56 -72.9335 57 -50.0735 58 -50.1336 59 -50.3820 60 -49.9736
61 -50.5743 62 -49.9176 63 -50.0453 64 -64.7839 65 -65.1460
66 -64.8238 67 -64.7272 68 -64.8250 69 -65.2471 70 -64.6448
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81 -33.9307 82 -34.4530 83 -33.9408 84 -34.4221 85 -34.1532
86 -34.4376 87 -34.3672 88 -34.1425 89 -34.2745 90 -33.6611
91 -34.2416 92 -34.0851 93 -35.6527 94 -35.4848
E-fermi : 4.1019 XC(G=0): -9.0749 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4331.59361 -3949.58015 -3675.13458 517.76811 -299.27980 311.55962
Hartree 2566.82548 2634.65776 2855.27085 100.57595 -194.26396 132.11212
E(xc) -1640.42973 -1639.47979 -1640.09600 0.74845 -0.35595 0.56726
Local -3512.06535 -3887.27490 -4400.16857 -572.18881 488.09632 -423.06358
n-local -106.92291 -98.83515 -96.16586 13.70965 -1.33649 0.15760
augment 90.99940 87.59806 85.93557 -3.72408 -0.29742 -0.91611
Kinetic 6455.49384 6376.96242 6392.52177 -69.76134 10.46383 -28.45607
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.3152052 1.4259175 -0.4591574 -12.8720817 3.0265244 -8.0391615
in kB -0.4815294 2.1783309 -0.7014409 -19.6642890 4.6235295 -12.2811833
external PRESSURE = 0.3317869 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.540E+02 0.291E+02 0.607E+02 -.513E+02 -.324E+02 -.651E+02 -.262E+01 0.323E+01 0.450E+01 0.689E-03 -.303E-03 -.436E-03
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0.256E+02 0.577E+02 -.769E+02 -.270E+02 -.602E+02 0.861E+02 0.142E+01 0.246E+01 -.910E+01 0.136E-02 0.103E-02 0.230E-02
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-----------------------------------------------------------------------------------------------
0.657E+02 -.104E+03 -.466E+02 -.345E-12 0.462E-12 -.277E-12 -.657E+02 0.104E+03 0.466E+02 -.273E-02 0.804E-02 0.300E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.14957 6.54752 8.53380 0.154836 -0.079714 0.115745
7.99958 5.41742 8.32924 -0.036010 0.151483 -0.004358
3.63116 4.68992 0.15025 0.082544 -0.213189 0.983845
2.12674 8.24281 2.71020 0.049981 -0.037812 0.110935
6.94536 8.42429 0.24899 -0.016294 -0.036734 0.061336
6.27819 5.45566 6.79079 0.077857 0.113755 0.051103
2.19188 1.16529 5.08990 0.017026 0.361227 -0.144080
5.37863 4.52817 2.79969 -0.394810 0.332509 -1.399487
5.48108 1.11650 9.41498 -0.046916 0.013876 0.170446
0.16015 4.96873 5.47282 0.174654 -0.161898 -0.305596
4.42988 0.06367 6.90889 -0.059397 0.009541 -0.114301
2.19282 2.52284 9.86218 0.177855 -0.634821 -0.012061
10.10104 1.13147 8.94151 0.100564 -0.017531 0.048401
8.59075 8.93238 4.22109 -0.020490 0.007247 -0.079370
6.11855 1.65180 2.10598 -0.289062 0.536341 0.301336
9.95830 7.10317 0.74630 0.003085 0.076454 0.162237
8.81629 3.45190 7.34207 0.005999 -0.054637 -0.032891
6.11515 2.58616 6.96609 0.135237 -0.434550 0.107327
1.53316 2.06807 2.44668 -0.464502 -0.171931 -0.232649
5.87856 8.17539 5.42033 -0.001707 0.208026 0.003298
0.25715 9.49255 6.52810 -0.030295 0.044847 -0.060460
5.04812 8.91455 2.56378 0.037370 0.197563 0.100097
0.25832 6.94241 7.84971 0.139592 -0.142452 -0.289683
8.28224 5.97875 3.26866 -0.162691 -0.002710 -0.051265
9.34480 1.34140 1.84925 -0.229036 -0.226723 -0.085732
6.23421 7.46032 9.27992 -0.460433 -0.099405 -0.073547
3.86609 6.08483 9.44022 -0.207695 -0.292935 -0.116507
5.03876 4.65663 1.09514 -1.271036 -0.148521 0.705798
2.02744 0.83708 3.47259 0.296454 0.270896 0.152208
2.41745 1.68856 1.11642 0.164983 0.004938 -0.509028
3.60032 3.30130 9.42979 0.069408 -0.416973 -0.765030
5.52404 4.02396 6.48141 0.221284 -0.069788 0.284643
6.03060 8.09251 1.57391 0.101055 -0.018572 -0.098389
6.24238 6.59445 5.59690 -0.069958 -0.112410 0.195796
4.25303 0.42850 8.50607 0.012840 -0.000671 0.049619
5.18354 1.66132 0.75820 -0.055853 -0.090667 -0.258725
8.15558 7.60252 3.39884 -0.103570 -0.146647 0.001283
6.03268 2.42883 8.58496 0.038894 -0.042017 0.051807
5.34227 1.31107 6.30755 0.035287 0.077656 0.030097
0.50497 6.67438 9.45393 -0.040799 -0.083384 0.038463
1.55875 1.44359 8.77990 0.148425 0.153906 0.258366
8.78107 6.86186 7.69833 0.104756 -0.067207 -0.021726
1.03933 7.92816 1.50188 -0.137823 -0.005753 -0.126320
7.68493 2.49986 6.55676 0.076087 -0.088986 -0.020713
9.34575 2.54960 8.61941 -0.099169 0.061415 -0.015908
6.79872 5.28061 3.04744 1.254984 0.473801 0.099380
4.94584 8.23532 4.06347 0.224841 0.516964 0.136744
5.04150 8.66727 6.79019 -0.038832 0.079604 0.029590
9.81131 8.58806 5.27378 0.041327 0.026201 0.049494
3.53131 8.85018 1.96177 -0.113477 -0.045452 -0.040956
5.79217 0.20111 2.79980 0.043671 0.133466 0.016199
0.80069 5.79026 6.75707 0.030742 0.137351 -0.056966
9.97714 3.50424 6.16103 -0.166548 0.062488 0.162161
8.97953 5.49899 4.70196 -0.232752 -0.020553 -0.170115
2.74834 2.74121 5.15268 -0.326085 -0.631462 0.165489
9.81240 0.73333 0.36793 0.002049 -0.091679 -0.261590
6.81739 10.05054 9.55298 -0.011442 -0.008721 -0.008532
9.31404 0.15342 3.23914 -0.031514 -0.072396 0.055246
1.21132 3.95430 0.10223 0.284755 0.512161 -0.107080
9.30675 10.01986 7.87806 0.011641 0.026281 -0.004534
4.04227 5.53124 3.63513 -0.080118 -0.362107 0.173149
7.18921 9.40926 5.28706 0.125363 0.062181 0.040435
9.35249 5.65637 1.77753 -0.075142 -0.062090 -0.005855
8.63777 8.20553 0.47183 0.141698 -0.167953 0.032142
3.20366 10.11313 5.74898 -0.003991 0.256554 -0.045735
1.31803 4.64751 4.22326 0.442823 -0.601483 0.920795
1.21028 8.33170 7.37738 -0.010146 -0.071478 0.050671
5.57738 2.86538 3.20627 -0.199634 -0.150996 -0.354068
7.76984 2.02434 1.63196 -0.219690 0.083361 -0.015007
0.77045 0.87207 5.93533 -0.077015 0.055588 0.027114
3.72620 4.93781 4.93665 -0.433192 -0.138355 -0.554492
2.55865 4.06882 4.80416 0.039070 -0.085380 -0.053825
9.05640 9.14577 0.39241 0.006803 -0.018125 -0.019348
3.18750 9.22444 5.23576 -0.045171 0.161298 -0.021456
1.99540 7.96913 6.82964 0.037257 0.003184 0.037581
5.06453 2.50418 4.00724 -0.172245 0.099856 0.187616
7.73898 2.69992 0.85386 -0.018837 -0.030737 0.070279
0.10267 1.64348 6.00029 -0.016644 0.008561 -0.002634
7.00013 9.70745 8.52490 -0.001607 0.006183 0.014687
9.35338 0.89428 4.06715 0.026428 0.038504 0.022975
0.87306 4.54272 9.40510 0.311421 0.164616 0.069247
8.44306 0.41363 7.49616 -0.003194 0.005710 -0.006997
4.49085 6.51578 3.80771 -0.143323 -0.376591 -0.274448
7.56596 9.57960 6.29803 0.030651 0.027220 -0.003548
0.05087 5.06555 2.11980 0.085630 0.100223 -0.112124
7.68038 0.50071 9.83590 0.002319 -0.003874 -0.013139
0.19937 9.96039 3.23751 0.026362 -0.047710 -0.029612
0.29011 3.74784 0.69694 0.882848 0.567962 0.234944
8.95779 9.15972 8.45511 0.007617 0.011392 0.000506
3.09598 5.69755 3.07301 0.246192 -0.024695 -0.440466
6.70931 0.17036 4.94803 -0.012881 0.013925 -0.000529
8.76877 5.02431 1.08613 0.014576 -0.019864 -0.027230
3.63454 5.66063 5.62633 -0.181380 0.466858 0.681071
0.89286 3.92194 3.59436 0.065269 0.207172 0.186409
-----------------------------------------------------------------------------------
total drift: -0.038323 -0.035194 -0.010210
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -626.9386598524 eV
energy without entropy= -626.8838957804 energy(sigma->0) = -626.92040516
d Force = 0.5017336E+00[-0.324E-02, 0.101E+01] d Energy = 0.5078765E+00-0.614E-02
d Force = 0.2029347E+02[ 0.180E+02, 0.226E+02] d Ewald = 0.2033198E+02-0.385E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) :-0.2027947E+00 (-0.9254476E+01)
number of electron 378.9999972 magnetization
augmentation part 18.6375985 magnetization
free energy = -0.627141456635E+03 energy without entropy= -0.627086479605E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 2) ---------------------------------------
eigenvalue-minimisations : 4496
total energy-change (2. order) :-0.1833478E+00 (-0.2278766E+00)
number of electron 378.9999973 magnetization
augmentation part 18.6502474 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9264
0.9264
free energy = -0.627324804481E+03 energy without entropy= -0.627269974516E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 3) ---------------------------------------
eigenvalue-minimisations : 4608
total energy-change (2. order) : 0.2700701E-01 (-0.5479217E-02)
number of electron 378.9999973 magnetization
augmentation part 18.6385029 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4062
1.0310 1.7814
free energy = -0.627297797466E+03 energy without entropy= -0.627243128583E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 4) ---------------------------------------
eigenvalue-minimisations : 4464
total energy-change (2. order) : 0.7991237E-02 (-0.4502972E-02)
number of electron 378.9999973 magnetization
augmentation part 18.6364863 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2829
1.8656 0.9915 0.9915
free energy = -0.627289806229E+03 energy without entropy= -0.627235393481E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 5) ---------------------------------------
eigenvalue-minimisations : 4544
total energy-change (2. order) :-0.2683484E-03 (-0.9485094E-03)
number of electron 378.9999973 magnetization
augmentation part 18.6362701 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2936
2.2370 1.0736 1.0736 0.7903
free energy = -0.627290074578E+03 energy without entropy= -0.627235725642E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 6) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) :-0.6582606E-04 (-0.2117893E-03)
number of electron 378.9999973 magnetization
augmentation part 18.6359807 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2621
2.2796 1.0246 1.0246 0.9908 0.9908
free energy = -0.627290140404E+03 energy without entropy= -0.627235865061E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 7) ---------------------------------------
eigenvalue-minimisations : 4504
total energy-change (2. order) : 0.6358349E-04 (-0.2302603E-04)
number of electron 378.9999973 magnetization
augmentation part 18.6364404 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3468
2.5105 1.0636 1.0636 1.3342 1.3342 0.7750
free energy = -0.627290076820E+03 energy without entropy= -0.627235826901E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 8) ---------------------------------------
eigenvalue-minimisations : 4608
total energy-change (2. order) : 0.1701700E-04 (-0.1620483E-04)
number of electron 378.9999973 magnetization
augmentation part 18.6365660 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3290
2.5874 1.5112 1.5112 0.9511 0.9511 0.8956 0.8956
free energy = -0.627290059803E+03 energy without entropy= -0.627235860245E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 9) ---------------------------------------
eigenvalue-minimisations : 4040
total energy-change (2. order) : 0.7478884E-05 (-0.3838018E-05)
number of electron 378.9999973 magnetization
augmentation part 18.6365660 magnetization
free energy = -0.627290052324E+03 energy without entropy= -0.627235872671E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -87.0004 2 -84.8301 3 -87.5125 4 -86.0005 5 -86.5001
6 -86.4312 7 -86.4331 8 -86.3067 9 -86.4944 10 -86.7197
11 -87.0773 12 -86.1726 13 -86.5456 14 -85.8619 15 -86.6716
16 -86.3266 17 -86.1556 18 -86.7484 19 -86.0503 20 -86.7983
21 -85.7992 22 -87.0915 23 -86.5637 24 -86.3530 25 -86.2868
26 -73.1426 27 -73.5639 28 -72.8222 29 -72.8113 30 -72.5428
31 -72.6394 32 -72.9502 33 -72.7611 34 -73.1578 35 -72.9013
36 -72.5692 37 -72.4191 38 -72.6119 39 -73.0342 40 -72.3691
41 -72.6259 42 -72.0365 43 -72.5829 44 -72.5661 45 -72.5466
46 -72.6172 47 -73.1228 48 -73.2186 49 -72.1806 50 -72.6341
51 -72.9425 52 -72.6566 53 -72.5290 54 -72.5988 55 -73.1419
56 -72.9987 57 -50.0555 58 -50.1976 59 -50.4714 60 -49.9482
61 -50.6436 62 -49.9138 63 -49.9837 64 -64.7669 65 -65.0844
66 -64.8643 67 -64.6912 68 -64.8450 69 -65.2871 70 -64.6043
71 -64.7135 72 -29.9981 73 -35.6105 74 -36.0389 75 -35.7206
76 -35.7220 77 -36.1057 78 -35.5925 79 -34.5393 80 -34.5245
81 -34.0875 82 -34.4232 83 -33.9717 84 -34.4426 85 -34.1404
86 -34.4222 87 -34.4149 88 -34.2560 89 -34.2351 90 -33.6150
91 -34.2400 92 -34.0648 93 -35.3987 94 -35.6076
E-fermi : 4.0757 XC(G=0): -9.0714 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.3025 2.00000
2 -18.0498 2.00000
3 -17.9181 2.00000
4 -17.7564 2.00000
5 -17.6746 2.00000
6 -17.6310 2.00000
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60 -5.6307 2.00000
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62 -5.3282 2.00000
63 -5.2623 2.00000
64 -5.1090 2.00000
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67 -4.7800 2.00000
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69 -4.5636 2.00000
70 -4.5489 2.00000
71 -4.4848 2.00000
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100 -2.6078 2.00000
101 -2.5710 2.00000
102 -2.5326 2.00000
103 -2.4733 2.00000
104 -2.4444 2.00000
105 -2.3270 2.00000
106 -2.2906 2.00000
107 -2.2080 2.00000
108 -2.1499 2.00000
109 -2.1240 2.00000
110 -2.0666 2.00000
111 -2.0245 2.00000
112 -1.9677 2.00000
113 -1.8633 2.00000
114 -1.8039 2.00000
115 -1.7583 2.00000
116 -1.7088 2.00000
117 -1.6837 2.00000
118 -1.6668 2.00000
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122 -1.4305 2.00000
123 -1.4114 2.00000
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125 -1.3026 2.00000
126 -1.2703 2.00000
127 -1.2498 2.00000
128 -1.1786 2.00000
129 -1.1220 2.00000
130 -1.0771 2.00000
131 -0.9865 2.00000
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133 -0.9630 2.00000
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138 -0.7376 2.00000
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142 -0.5883 2.00000
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145 -0.4648 2.00000
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148 -0.3556 2.00000
149 -0.3362 2.00000
150 -0.2935 2.00000
151 -0.2615 2.00000
152 -0.2062 2.00000
153 -0.1249 2.00000
154 -0.1120 2.00000
155 -0.0589 2.00000
156 -0.0085 2.00000
157 0.0053 2.00000
158 0.0452 2.00000
159 0.0763 2.00000
160 0.1799 2.00000
161 0.1891 2.00000
162 0.2149 2.00000
163 0.2949 2.00000
164 0.3221 2.00000
165 0.4191 2.00000
166 0.4412 2.00000
167 0.4646 2.00000
168 0.5249 2.00000
169 0.5804 2.00000
170 0.6897 2.00000
171 0.7558 2.00000
172 0.8134 2.00000
173 0.8183 2.00000
174 0.8791 2.00000
175 0.9329 2.00000
176 1.0227 2.00000
177 1.0840 2.00000
178 1.2280 2.00000
179 1.3064 2.00000
180 1.5058 2.00000
181 1.6276 2.00000
182 1.7005 2.00000
183 1.7637 2.00000
184 1.8163 2.00000
185 1.9225 2.00000
186 2.4016 2.00000
187 2.5507 2.00000
188 3.1182 2.00000
189 3.5654 2.00183
190 4.0809 0.95597
191 4.9986 -0.00000
192 5.4430 -0.00000
193 6.1702 -0.00000
194 6.1986 -0.00000
195 6.6280 -0.00000
196 6.8161 -0.00000
197 7.0516 -0.00000
198 7.1273 -0.00000
199 7.3545 -0.00000
200 7.4592 -0.00000
201 7.5441 -0.00000
202 7.9395 -0.00000
203 8.0447 -0.00000
204 8.0835 -0.00000
205 8.1823 -0.00000
206 8.2266 -0.00000
207 8.3017 -0.00000
208 8.4018 -0.00000
209 8.5071 -0.00000
210 8.5803 -0.00000
211 8.6425 -0.00000
212 8.7920 -0.00000
213 8.8231 -0.00000
214 8.8604 -0.00000
215 8.9396 -0.00000
216 8.9796 -0.00000
217 9.0651 -0.00000
218 9.0800 -0.00000
219 9.1637 -0.00000
220 9.1950 -0.00000
221 9.2702 -0.00000
222 9.3550 -0.00000
223 9.3819 -0.00000
224 9.4382 0.00000
225 9.5185 0.00000
226 9.5847 0.00000
227 9.6555 0.00000
228 9.7327 0.00000
229 9.8479 0.00000
230 9.8816 0.00000
231 9.9334 0.00000
232 10.0124 0.00000
233 10.0232 0.00000
234 10.1199 0.00000
235 10.1593 0.00000
236 10.1757 0.00000
237 10.2425 0.00000
238 10.3568 0.00000
239 10.3909 0.00000
240 10.4171 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2977 2.00000
2 -18.0491 2.00000
3 -17.9160 2.00000
4 -17.7927 2.00000
5 -17.6710 2.00000
6 -17.6450 2.00000
7 -17.5667 2.00000
8 -17.4464 2.00000
9 -17.4118 2.00000
10 -17.2451 2.00000
11 -17.1927 2.00000
12 -17.1289 2.00000
13 -17.0254 2.00000
14 -16.9075 2.00000
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16 -16.8273 2.00000
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20 -16.6623 2.00000
21 -16.5867 2.00000
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23 -16.4828 2.00000
24 -16.4287 2.00000
25 -16.3912 2.00000
26 -16.3023 2.00000
27 -16.2391 2.00000
28 -16.2343 2.00000
29 -16.1602 2.00000
30 -16.1139 2.00000
31 -15.7372 2.00000
32 -14.1990 2.00000
33 -13.4966 2.00000
34 -13.3278 2.00000
35 -13.1087 2.00000
36 -12.9171 2.00000
37 -12.8852 2.00000
38 -12.7280 2.00000
39 -12.6034 2.00000
40 -10.0451 2.00000
41 -10.0030 2.00000
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44 -9.2368 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.827 26.270 0.010 0.018 -0.008 0.020 0.034 -0.014
26.270 36.660 0.015 0.025 -0.010 0.027 0.047 -0.020
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0.034 0.047 -0.004 7.879 0.001 -0.007 14.699 0.001
-0.014 -0.020 0.000 0.001 7.891 0.000 0.001 14.722
total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4308.33543 -3974.81870 -3647.96219 522.23956 -293.73891 293.57762
Hartree 2586.04867 2629.20440 2864.15914 93.95246 -189.44556 118.37818
E(xc) -1641.03314 -1640.09531 -1640.77967 0.68750 -0.36097 0.56601
Local -3554.37069 -3859.26818 -4433.28302 -568.16599 476.80267 -389.98957
n-local -107.68466 -100.79660 -95.00037 14.98020 -0.88816 -0.15552
augment 91.18026 87.90402 85.94791 -3.81468 -0.33531 -0.91062
Kinetic 6458.51972 6382.14128 6393.52530 -70.65740 9.89007 -29.05084
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.7024045 1.6485839 3.9847767 -10.7783532 1.9238271 -7.5847393
in kB 2.6007118 2.5184916 6.0874225 -16.4657634 2.9389723 -11.5869762
external PRESSURE = 3.7355419 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.537E+02 0.307E+02 0.619E+02 -.507E+02 -.337E+02 -.663E+02 -.291E+01 0.261E+01 0.398E+01 -.564E-04 -.762E-03 0.495E-02
0.318E+02 0.610E+02 -.934E+02 -.353E+02 -.654E+02 0.975E+02 0.350E+01 0.438E+01 -.416E+01 -.365E-03 -.577E-03 0.307E-02
0.957E+02 -.650E+02 -.529E+02 -.941E+02 0.625E+02 0.507E+02 -.158E+01 0.168E+01 0.257E+01 0.113E-02 -.125E-02 0.717E-02
0.261E+02 0.583E+02 -.770E+02 -.273E+02 -.607E+02 0.862E+02 0.123E+01 0.236E+01 -.928E+01 0.102E-02 -.934E-03 -.129E-02
-.200E+02 0.112E+01 0.866E+01 0.206E+02 0.361E+01 -.998E+01 -.560E+00 -.483E+01 0.112E+01 -.113E-02 -.760E-03 0.507E-02
-.999E+01 -.938E+01 -.759E+02 0.157E+02 0.920E+01 0.817E+02 -.567E+01 0.202E+00 -.555E+01 -.496E-03 0.529E-03 -.155E-02
0.167E+01 0.363E+01 -.117E+02 -.578E+01 -.731E+01 0.132E+02 0.394E+01 0.322E+01 -.119E+01 0.100E-02 0.385E-02 -.551E-02
0.233E+02 0.294E+01 -.492E+01 -.290E+02 -.243E+01 0.824E+01 0.553E+01 -.391E+00 -.287E+01 0.556E-03 0.118E-02 -.270E-02
-.812E-01 0.484E+02 -.195E+02 0.685E+01 -.507E+02 0.207E+02 -.678E+01 0.218E+01 -.153E+01 -.509E-03 0.211E-02 0.728E-02
-.315E+02 -.307E+02 0.408E+02 0.335E+02 0.267E+02 -.429E+02 -.246E+01 0.415E+01 0.247E+01 0.262E-02 -.904E-03 -.585E-02
0.589E+02 0.329E+02 -.195E+02 -.608E+02 -.324E+02 0.160E+02 0.175E+01 -.388E+00 0.354E+01 -.133E-03 0.995E-03 -.197E-02
0.276E+02 -.480E+02 0.894E+01 -.334E+02 0.534E+02 -.555E+01 0.621E+01 -.524E+01 -.367E+01 0.268E-03 0.563E-03 0.554E-02
-.941E+01 0.470E+02 0.111E+02 0.689E+01 -.479E+02 -.139E+02 0.251E+01 0.990E+00 0.255E+01 0.227E-02 0.740E-03 0.537E-02
-.839E+01 -.619E+02 0.329E+02 0.670E+01 0.647E+02 -.301E+02 0.164E+01 -.315E+01 -.281E+01 0.281E-03 0.326E-03 -.563E-02
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-.854E+01 0.591E+02 -.312E+02 0.529E+01 -.602E+02 0.330E+02 0.311E+01 0.868E+00 -.185E+01 0.114E-02 -.675E-03 0.544E-02
0.193E+02 -.953E+02 -.488E+02 -.198E+02 0.986E+02 0.487E+02 0.293E+00 -.326E+01 0.283E+00 0.338E-03 -.363E-03 -.720E-03
0.878E+01 -.344E+02 0.293E+02 -.621E+01 0.335E+02 -.269E+02 -.243E+01 0.979E+00 -.241E+01 0.401E-03 -.114E-02 -.101E-02
0.830E+02 -.107E+03 -.150E+02 -.844E+02 0.110E+03 0.154E+02 0.120E+01 -.312E+01 -.717E+00 0.976E-03 0.155E-02 -.129E-02
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0.503E+02 0.634E+01 0.271E+02 -.500E+02 -.712E+01 -.282E+02 -.246E+00 0.957E+00 0.103E+01 -.162E-02 -.337E-03 -.216E-02
-.716E+02 -.905E+01 -.220E+02 0.691E+02 0.107E+02 0.210E+02 0.250E+01 -.169E+01 0.973E+00 0.920E-03 -.107E-02 0.122E-02
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0.875E+02 -.594E+02 0.179E+02 -.114E+03 0.611E+02 -.331E+02 0.261E+02 -.176E+01 0.154E+02 -.150E-02 0.120E-02 -.621E-02
0.252E+02 0.108E+03 0.375E+02 -.230E+02 -.131E+03 -.324E+02 -.237E+01 0.229E+02 -.490E+01 -.351E-02 -.264E-02 0.385E-02
0.139E+01 0.598E+02 -.166E+02 0.545E+01 -.688E+02 -.239E+01 -.698E+01 0.932E+01 0.190E+02 -.282E-02 -.139E-02 -.865E-02
0.148E+03 0.105E+03 -.768E+02 -.172E+03 -.111E+03 0.910E+02 0.242E+02 0.592E+01 -.143E+02 -.807E-03 0.128E-02 0.594E-02
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0.132E+00 -.184E+02 0.117E+03 -.391E+00 0.157E+02 -.141E+03 0.165E+00 0.257E+01 0.246E+02 -.150E-02 0.130E-02 -.647E-02
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-.721E+02 0.555E+02 0.684E+02 0.889E+02 -.702E+02 -.915E+02 -.170E+02 0.145E+02 0.230E+02 -.239E-03 0.161E-02 0.700E-02
0.795E+02 -.162E+02 -.665E+01 -.990E+02 0.341E+02 -.457E+01 0.196E+02 -.179E+02 0.112E+02 0.107E-02 -.124E-02 0.220E-02
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0.206E+02 -.105E+03 -.974E+02 -.255E+02 0.116E+03 0.114E+03 0.499E+01 -.109E+02 -.169E+02 0.279E-02 0.345E-03 0.649E-02
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0.125E+03 0.527E+02 -.955E+01 -.143E+03 -.626E+02 0.119E+02 0.183E+02 0.102E+02 -.232E+01 -.187E-02 -.256E-02 -.964E-02
0.740E+02 0.112E+03 -.107E+03 -.769E+02 -.128E+03 0.126E+03 0.293E+01 0.167E+02 -.198E+02 0.328E-04 -.386E-03 -.395E-02
-.868E+02 0.708E+02 0.439E+02 0.984E+02 -.932E+02 -.461E+02 -.116E+02 0.225E+02 0.216E+01 0.169E-02 0.510E-03 -.849E-02
0.106E+03 0.315E+02 0.121E+03 -.115E+03 -.243E+02 -.144E+03 0.909E+01 -.721E+01 0.231E+02 0.187E-03 -.630E-03 0.145E-02
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-.249E+01 0.451E+02 0.179E+02 -.109E+02 -.435E+02 -.639E+01 0.138E+02 -.197E+01 -.113E+02 0.221E-02 -.185E-02 -.886E-02
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0.141E+02 -.292E+02 0.237E+02 -.188E+02 0.265E+02 -.272E+02 0.479E+01 0.271E+01 0.349E+01 0.629E-03 0.118E-02 -.345E-02
0.164E+02 -.826E+02 -.509E+02 -.148E+02 0.811E+02 0.502E+02 -.728E+00 0.154E+01 0.839E+00 0.118E-02 -.197E-03 0.565E-02
0.374E+01 0.233E+02 -.424E+01 -.134E+01 -.242E+02 0.322E+01 -.237E+01 0.873E+00 0.103E+01 0.730E-03 0.716E-03 0.196E-02
0.420E+02 -.402E+02 0.849E+02 -.397E+02 0.411E+02 -.899E+02 -.214E+01 -.914E+00 0.449E+01 0.522E-03 0.387E-04 -.572E-02
-.312E+02 -.398E+02 -.753E+01 0.326E+02 0.387E+02 0.535E+01 -.128E+01 0.121E+01 0.216E+01 -.432E-03 0.548E-04 -.533E-02
-.293E+02 0.546E+02 0.234E+02 0.285E+02 -.516E+02 -.223E+02 0.848E+00 -.287E+01 -.108E+01 0.764E-03 -.133E-02 0.184E-02
-.198E+02 0.388E+02 -.914E+01 0.170E+02 -.471E+02 0.108E+02 0.268E+01 0.840E+01 -.164E+01 -.232E-03 0.272E-03 0.638E-02
0.464E+02 0.527E+02 -.744E+00 -.485E+02 -.481E+02 0.427E+01 0.204E+01 -.446E+01 -.364E+01 -.263E-03 0.343E-03 -.640E-02
0.157E+02 -.800E+02 0.119E+03 -.966E+01 0.967E+02 -.127E+03 -.622E+01 -.169E+02 0.777E+01 0.187E-02 0.384E-03 -.817E-02
-.125E+03 -.346E+00 -.668E+02 0.128E+03 0.107E+02 0.834E+02 -.225E+01 -.103E+02 -.166E+02 -.181E-03 -.105E-03 -.244E-03
-.257E+02 -.144E+02 -.453E+02 0.326E+02 0.180E+02 0.442E+02 -.713E+01 -.326E+01 0.106E+01 -.679E-03 0.152E-02 -.366E-02
-.632E+02 -.846E+02 -.474E+02 0.636E+02 0.808E+02 0.563E+02 -.504E+00 0.378E+01 -.876E+01 -.617E-03 0.206E-02 0.323E-02
0.156E+02 -.118E+02 0.397E+01 -.111E+02 0.825E+01 -.912E+00 -.445E+01 0.351E+01 -.313E+01 0.784E-03 0.705E-03 -.496E-02
0.486E+01 -.378E+02 -.776E+02 0.843E+01 0.236E+02 0.852E+02 -.129E+02 0.151E+02 -.673E+01 -.175E-03 -.881E-03 -.789E-02
0.119E+02 -.346E+02 0.546E+01 -.120E+02 0.375E+02 -.556E+01 -.230E+00 -.316E+01 0.352E+00 0.460E-03 -.217E-02 -.404E-02
-.269E+02 -.382E+02 -.353E+00 0.296E+02 0.441E+02 -.162E+00 -.274E+01 -.615E+01 0.482E+00 0.189E-03 0.246E-03 0.133E-02
0.171E+02 0.641E+02 0.288E+02 -.173E+02 -.697E+02 -.322E+02 0.902E-01 0.597E+01 0.345E+01 -.131E-03 -.207E-03 -.182E-02
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0.239E+02 0.178E+02 -.430E+02 -.274E+02 -.200E+02 0.487E+02 0.341E+01 0.248E+01 -.568E+01 -.517E-03 0.339E-03 -.126E-02
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0.378E+02 -.351E+02 0.763E+01 -.425E+02 0.407E+02 -.719E+01 0.451E+01 -.549E+01 -.419E+00 0.365E-03 0.130E-03 -.101E-02
-.847E+01 0.169E+02 0.396E+02 0.939E+01 -.186E+02 -.446E+02 -.921E+00 0.169E+01 0.500E+01 -.541E-04 0.664E-04 0.114E-02
0.693E+01 -.424E+02 -.227E+02 -.668E+01 0.458E+02 0.265E+02 -.229E+00 -.339E+01 -.384E+01 0.143E-03 0.294E-03 -.150E-02
0.920E+01 -.226E+02 0.251E+02 -.109E+02 0.262E+02 -.299E+02 0.193E+01 -.318E+01 0.450E+01 0.583E-03 -.344E-03 0.143E-02
0.318E+02 -.125E+02 0.170E+02 -.361E+02 0.153E+02 -.189E+02 0.428E+01 -.280E+01 0.191E+01 0.225E-03 -.277E-04 0.249E-03
0.564E+01 -.254E+02 0.392E+01 -.345E+01 0.303E+02 -.323E+01 -.231E+01 -.519E+01 -.778E+00 -.245E-03 -.527E-03 -.160E-02
-.153E+02 -.851E+01 -.379E+02 0.173E+02 0.942E+01 0.430E+02 -.190E+01 -.851E+00 -.507E+01 -.101E-03 -.112E-04 -.101E-02
-.371E+02 0.272E+02 -.761E+01 0.415E+02 -.300E+02 0.918E+01 -.432E+01 0.284E+01 -.165E+01 0.732E-03 -.296E-03 0.225E-03
-.289E+02 -.219E+02 -.104E+02 0.332E+02 0.250E+02 0.118E+02 -.431E+01 -.306E+01 -.144E+01 0.174E-04 0.212E-03 0.162E-02
-.347E+02 0.168E+02 0.761E+01 0.397E+02 -.184E+02 -.757E+01 -.503E+01 0.166E+01 -.654E-01 0.413E-03 0.974E-04 -.924E-03
0.355E+02 -.400E+01 -.293E+02 -.393E+02 0.362E+01 0.324E+02 0.443E+01 0.944E+00 -.277E+01 0.542E-03 -.447E-04 0.136E-02
0.104E+02 0.312E+02 -.185E+02 -.122E+02 -.356E+02 0.214E+02 0.181E+01 0.438E+01 -.289E+01 0.720E-04 0.294E-03 0.917E-03
0.459E+02 -.158E+02 0.363E+02 -.498E+02 0.165E+02 -.391E+02 0.430E+01 -.855E+00 0.248E+01 0.308E-04 -.888E-04 -.104E-02
0.339E+01 -.450E+02 0.161E+02 -.580E+01 0.497E+02 -.178E+02 0.242E+01 -.471E+01 0.172E+01 -.917E-04 0.106E-03 -.162E-02
0.210E+02 0.343E+02 0.301E+02 -.239E+02 -.373E+02 -.336E+02 0.284E+01 0.303E+01 0.339E+01 -.278E-03 -.440E-03 0.120E-02
0.162E+02 -.510E+02 -.558E+02 -.167E+02 0.552E+02 0.604E+02 0.322E+00 -.473E+01 -.479E+01 -.160E-03 -.234E-03 -.152E-02
0.304E+02 0.305E+02 0.551E+02 -.329E+02 -.344E+02 -.592E+02 0.257E+01 0.394E+01 0.416E+01 0.620E-03 0.306E-03 -.101E-02
-----------------------------------------------------------------------------------------------
0.543E+02 -.101E+03 -.468E+02 -.135E-12 0.227E-12 -.121E-12 -.544E+02 0.101E+03 0.468E+02 0.104E-01 0.892E-02 -.161E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.14629 6.54045 8.54627 0.043556 -0.352388 -0.406240
7.99688 5.42359 8.33022 0.031111 0.065519 -0.014810
3.60229 4.68482 0.16331 -0.040096 -0.766232 0.295283
2.12663 8.24035 2.71360 -0.030799 -0.072316 -0.025805
6.94516 8.42243 0.25034 0.100889 -0.097057 -0.192074
6.28312 5.45625 6.79148 -0.002932 0.017210 0.241240
2.19033 1.18301 5.08485 -0.163865 -0.456996 0.262675
5.39109 4.54581 2.75510 -0.145944 0.117961 0.442051
5.47936 1.11766 9.42058 -0.006625 -0.141033 -0.241589
0.16760 4.96186 5.45775 -0.432635 0.127015 0.314825
4.42803 0.06395 6.90598 -0.094722 0.108666 0.013026
2.19878 2.50808 9.86195 0.388509 0.147267 -0.270229
10.10599 1.13246 8.94214 -0.008074 0.066542 -0.225704
8.59065 8.93275 4.21932 -0.050148 -0.285806 -0.079353
6.10624 1.67231 2.11384 -0.229979 -0.097039 -0.053992
9.96182 7.10355 0.75143 -0.133220 -0.146425 -0.015349
8.81553 3.45085 7.34081 -0.175932 0.062103 0.090726
6.12174 2.56963 6.97228 0.147972 0.083549 0.039575
1.51277 2.05676 2.43287 -0.166649 -0.237110 -0.340178
5.88074 8.18506 5.42361 0.098809 -0.142494 0.134049
0.25611 9.49329 6.52674 0.038397 0.060199 0.017332
5.04889 8.92240 2.56480 0.102042 0.185258 -0.032842
0.26474 6.93664 7.84103 0.000481 -0.081090 0.053257
8.27402 5.97804 3.26561 0.970676 0.356928 -0.053027
9.33130 1.32911 1.84257 -0.212633 -0.184953 -0.101753
6.21423 7.45786 9.27758 0.010397 0.365726 0.387094
3.86416 6.06675 9.43425 -0.368860 -0.445874 0.247959
5.00487 4.64856 1.13809 -1.350212 0.003111 -0.712043
2.04147 0.85119 3.47780 0.117661 0.256205 -0.293997
2.42486 1.68591 1.09960 -0.029396 -0.139946 0.284355
3.60473 3.28277 9.39620 -0.019246 0.266879 -0.045729
5.53728 4.01862 6.49760 0.120998 -0.090687 0.145333
6.03370 8.09194 1.57107 -0.133400 0.053836 0.174193
6.23848 6.59187 5.60467 -0.149687 0.278347 -0.025308
4.25343 0.42816 8.50744 0.036502 -0.014259 -0.033823
5.18239 1.65790 0.75057 -0.059114 0.087051 0.257916
8.15101 7.59454 3.39846 -0.033399 0.411101 0.145221
6.03426 2.42647 8.58629 0.098461 -0.118453 0.201299
5.34375 1.31423 6.30828 -0.095107 -0.188852 -0.059918
0.50093 6.67188 9.45629 0.004311 -0.086635 -0.153162
1.56518 1.44838 8.79060 -0.207271 -0.187966 -0.113784
8.78663 6.85959 7.69658 0.074573 -0.031768 -0.033675
1.03415 7.92908 1.49813 0.160643 0.128345 0.132892
7.68724 2.49488 6.55537 0.147116 -0.140991 -0.029893
9.34151 2.55130 8.61890 0.067515 -0.099426 0.117702
6.83854 5.29351 3.04752 -0.836224 -0.517948 -0.345809
4.95609 8.26055 4.06997 0.047802 0.281855 -0.028799
5.04004 8.67063 6.79041 -0.021084 0.092807 0.001052
9.81225 8.58960 5.27490 -0.025650 -0.011022 -0.074264
3.52801 8.84835 1.96039 0.019869 -0.045219 0.025501
5.79485 0.20866 2.80109 0.014370 0.191555 -0.079583
0.80317 5.79412 6.75117 0.025412 -0.090390 -0.304813
9.97076 3.50670 6.16797 -0.014282 0.148855 -0.043220
8.96727 5.49956 4.69296 0.441223 -0.304273 0.212557
2.72922 2.72857 5.15635 0.166556 -0.115243 0.262345
9.81231 0.72988 0.35947 -0.081944 -0.088936 0.014267
6.81698 10.05012 9.55302 0.006676 -0.061261 0.037881
9.31372 0.15183 3.24124 0.024589 -0.024419 -0.003006
1.22921 3.96999 0.09417 0.854024 0.036017 0.142037
9.30711 10.02085 7.87770 0.034206 0.028873 0.014225
4.03763 5.51176 3.64469 0.117393 -0.018643 -0.517958
7.19447 9.41206 5.28828 0.060359 0.086333 -0.013878
9.34837 5.65390 1.77840 0.123889 0.049734 -0.014894
8.64391 8.19877 0.47347 -0.149710 0.097891 -0.023737
3.20296 10.12497 5.74599 -0.031351 0.126299 -0.128280
1.33884 4.61382 4.26836 -0.132406 -0.203601 -0.012605
1.20964 8.32982 7.37818 0.018497 0.018485 0.003972
5.55944 2.86771 3.19462 -0.266167 0.377591 -0.081213
7.76053 2.02716 1.63232 -0.094093 -0.025252 0.103016
0.76802 0.87445 5.93566 0.080221 0.008013 -0.075827
3.69350 4.93892 4.92135 0.397737 0.918899 0.871536
2.57254 4.05214 4.80320 -0.271980 -0.332279 0.249093
9.05654 9.14487 0.39151 -0.026973 -0.151905 -0.031859
3.18536 9.23098 5.23464 -0.063836 0.303862 0.050389
1.99678 7.96938 6.83189 0.045312 0.019479 0.030356
5.05890 2.51027 4.01210 -0.034753 0.268243 -0.004254
7.73821 2.69898 0.85648 -0.020455 0.079687 -0.073984
0.10193 1.64413 6.00017 -0.103716 0.073223 0.025341
7.00004 9.70773 8.52557 -0.004988 0.001383 -0.008519
9.35462 0.89584 4.06837 0.021188 0.006468 -0.019987
0.88819 4.55113 9.40978 0.196508 0.390791 -0.271858
8.44284 0.41399 7.49586 0.012208 0.015637 0.002820
4.48549 6.49898 3.79319 -0.117220 -0.247967 -0.089982
7.56715 9.58069 6.29785 0.089852 0.058753 0.070700
0.05528 5.07063 2.11380 0.049592 0.072824 -0.080899
7.68034 0.50045 9.83524 -0.008254 -0.016446 -0.019276
0.20028 9.95799 3.23623 -0.002447 -0.032519 -0.029741
0.32924 3.77462 0.70918 0.698413 0.567829 0.355189
8.95813 9.16012 8.45508 0.025385 0.025499 -0.007467
3.10324 5.69850 3.05010 0.352755 -0.121932 -0.324096
6.70878 0.17101 4.94817 0.013343 -0.006410 0.010128
8.76953 5.02365 1.08510 -0.005513 -0.064026 -0.073363
3.62879 5.67215 5.64826 -0.120813 -0.558753 -0.248913
0.89770 3.93589 3.60620 0.075808 0.048541 0.105952
-----------------------------------------------------------------------------------
total drift: -0.032762 -0.036063 -0.011374
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -627.2900523243 eV
energy without entropy= -627.2358726714 energy(sigma->0) = -627.27199244
d Force = 0.3446772E+00[ 0.108E-01, 0.679E+00] d Energy = 0.3513925E+00-0.672E-02
d Force =-0.2519734E+02[-0.267E+02,-0.237E+02] d Ewald =-0.2519226E+02-0.508E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.351392 1 .order -0.344677 -0.678584 -0.010771
(g-gl).g = 0.703E+00 g.g = 0.887E+00 gl.gl = 0.273E+01
g(Force) = 0.887E+00 g(Stress)= 0.000E+00 ortho = 0.757E-02
gamma = 0.25718
trial = 0.76302
opt step = 0.77461 (harmonic = 0.77532) maximal distance =0.04578115
next E = -627.290134 (d E = -0.35147)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 1) ---------------------------------------
eigenvalue-minimisations : 3976
total energy-change (2. order) :-0.3698628E-04 (-0.2149730E-02)
number of electron 378.9999971 magnetization
augmentation part 18.6370444 magnetization
free energy = -0.627290096789E+03 energy without entropy= -0.627235922304E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 2) ---------------------------------------
eigenvalue-minimisations : 4496
total energy-change (2. order) :-0.4177945E-04 (-0.5422240E-04)
number of electron 378.9999971 magnetization
augmentation part 18.6370435 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9022
0.9022
free energy = -0.627290138569E+03 energy without entropy= -0.627235977748E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 3) ---------------------------------------
eigenvalue-minimisations : 3024
total energy-change (2. order) : 0.8058534E-05 (-0.1157851E-05)
number of electron 378.9999971 magnetization
augmentation part 18.6370435 magnetization
free energy = -0.627290130510E+03 energy without entropy= -0.627235979266E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.9991 2 -84.8291 3 -87.5144 4 -86.0013 5 -86.5004
6 -86.4299 7 -86.4324 8 -86.3086 9 -86.4937 10 -86.7199
11 -87.0765 12 -86.1723 13 -86.5456 14 -85.8620 15 -86.6720
16 -86.3260 17 -86.1545 18 -86.7471 19 -86.0515 20 -86.7979
21 -85.7985 22 -87.0924 23 -86.5627 24 -86.3515 25 -86.2879
26 -73.1431 27 -73.5636 28 -72.8278 29 -72.8113 30 -72.5438
31 -72.6371 32 -72.9475 33 -72.7611 34 -73.1565 35 -72.9000
36 -72.5701 37 -72.4184 38 -72.6121 39 -73.0348 40 -72.3672
41 -72.6273 42 -72.0353 43 -72.5830 44 -72.5664 45 -72.5460
46 -72.6205 47 -73.1223 48 -73.2183 49 -72.1804 50 -72.6343
51 -72.9416 52 -72.6559 53 -72.5286 54 -72.5973 55 -73.1455
56 -72.9999 57 -50.0552 58 -50.1985 59 -50.4729 60 -49.9476
61 -50.6445 62 -49.9139 63 -49.9829 64 -64.7666 65 -65.0831
66 -64.8657 67 -64.6906 68 -64.8448 69 -65.2875 70 -64.6035
71 -64.7150 72 -29.9992 73 -35.6099 74 -36.0372 75 -35.7194
76 -35.7222 77 -36.1074 78 -35.5921 79 -34.5389 80 -34.5250
81 -34.0904 82 -34.4222 83 -33.9724 84 -34.4427 85 -34.1409
86 -34.4217 87 -34.4157 88 -34.2571 89 -34.2340 90 -33.6147
91 -34.2395 92 -34.0653 93 -35.3950 94 -35.6091
E-fermi : 4.0750 XC(G=0): -9.0713 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.3021 2.00000
2 -18.0497 2.00000
3 -17.9183 2.00000
4 -17.7577 2.00000
5 -17.6755 2.00000
6 -17.6315 2.00000
7 -17.6133 2.00000
8 -17.4359 2.00000
9 -17.4222 2.00000
10 -17.2489 2.00000
11 -17.1653 2.00000
12 -17.1310 2.00000
13 -17.0494 2.00000
14 -16.9174 2.00000
15 -16.8895 2.00000
16 -16.8319 2.00000
17 -16.7792 2.00000
18 -16.7632 2.00000
19 -16.7321 2.00000
20 -16.6539 2.00000
21 -16.6268 2.00000
22 -16.5438 2.00000
23 -16.4705 2.00000
24 -16.4107 2.00000
25 -16.3882 2.00000
26 -16.3252 2.00000
27 -16.2392 2.00000
28 -16.2340 2.00000
29 -16.1677 2.00000
30 -16.1112 2.00000
31 -15.7347 2.00000
32 -14.2037 2.00000
33 -13.4957 2.00000
34 -13.3275 2.00000
35 -13.1100 2.00000
36 -12.9140 2.00000
37 -12.8834 2.00000
38 -12.7294 2.00000
39 -12.6031 2.00000
40 -10.0410 2.00000
41 -10.0028 2.00000
42 -9.5079 2.00000
43 -9.3822 2.00000
44 -9.2426 2.00000
45 -8.7543 2.00000
46 -8.2995 2.00000
47 -7.6710 2.00000
48 -7.2293 2.00000
49 -7.0017 2.00000
50 -6.9493 2.00000
51 -6.8644 2.00000
52 -6.7127 2.00000
53 -6.5826 2.00000
54 -6.5223 2.00000
55 -6.3961 2.00000
56 -6.2157 2.00000
57 -6.1744 2.00000
58 -5.9454 2.00000
59 -5.7585 2.00000
60 -5.6311 2.00000
61 -5.4588 2.00000
62 -5.3286 2.00000
63 -5.2623 2.00000
64 -5.1094 2.00000
65 -4.8443 2.00000
66 -4.8362 2.00000
67 -4.7798 2.00000
68 -4.7293 2.00000
69 -4.5639 2.00000
70 -4.5489 2.00000
71 -4.4850 2.00000
72 -4.3839 2.00000
73 -4.3460 2.00000
74 -4.2285 2.00000
75 -4.1196 2.00000
76 -4.0956 2.00000
77 -4.0041 2.00000
78 -3.9711 2.00000
79 -3.8412 2.00000
80 -3.7909 2.00000
81 -3.7418 2.00000
82 -3.7110 2.00000
83 -3.6342 2.00000
84 -3.5744 2.00000
85 -3.4715 2.00000
86 -3.4567 2.00000
87 -3.4207 2.00000
88 -3.3685 2.00000
89 -3.3024 2.00000
90 -3.2958 2.00000
91 -3.1836 2.00000
92 -3.1060 2.00000
93 -3.0936 2.00000
94 -3.0292 2.00000
95 -2.8732 2.00000
96 -2.8577 2.00000
97 -2.8044 2.00000
98 -2.7420 2.00000
99 -2.6585 2.00000
100 -2.6079 2.00000
101 -2.5709 2.00000
102 -2.5325 2.00000
103 -2.4735 2.00000
104 -2.4448 2.00000
105 -2.3268 2.00000
106 -2.2906 2.00000
107 -2.2082 2.00000
108 -2.1502 2.00000
109 -2.1247 2.00000
110 -2.0667 2.00000
111 -2.0243 2.00000
112 -1.9680 2.00000
113 -1.8639 2.00000
114 -1.8043 2.00000
115 -1.7583 2.00000
116 -1.7091 2.00000
117 -1.6835 2.00000
118 -1.6666 2.00000
119 -1.6113 2.00000
120 -1.5291 2.00000
121 -1.5066 2.00000
122 -1.4306 2.00000
123 -1.4116 2.00000
124 -1.3410 2.00000
125 -1.3026 2.00000
126 -1.2705 2.00000
127 -1.2496 2.00000
128 -1.1787 2.00000
129 -1.1218 2.00000
130 -1.0773 2.00000
131 -0.9864 2.00000
132 -0.9841 2.00000
133 -0.9629 2.00000
134 -0.9287 2.00000
135 -0.8728 2.00000
136 -0.8218 2.00000
137 -0.7741 2.00000
138 -0.7376 2.00000
139 -0.6975 2.00000
140 -0.6578 2.00000
141 -0.6186 2.00000
142 -0.5882 2.00000
143 -0.5214 2.00000
144 -0.4673 2.00000
145 -0.4647 2.00000
146 -0.4353 2.00000
147 -0.4036 2.00000
148 -0.3555 2.00000
149 -0.3371 2.00000
150 -0.2937 2.00000
151 -0.2619 2.00000
152 -0.2062 2.00000
153 -0.1251 2.00000
154 -0.1117 2.00000
155 -0.0597 2.00000
156 -0.0088 2.00000
157 0.0053 2.00000
158 0.0448 2.00000
159 0.0762 2.00000
160 0.1795 2.00000
161 0.1889 2.00000
162 0.2153 2.00000
163 0.2947 2.00000
164 0.3220 2.00000
165 0.4194 2.00000
166 0.4413 2.00000
167 0.4646 2.00000
168 0.5252 2.00000
169 0.5804 2.00000
170 0.6901 2.00000
171 0.7567 2.00000
172 0.8138 2.00000
173 0.8181 2.00000
174 0.8795 2.00000
175 0.9324 2.00000
176 1.0229 2.00000
177 1.0845 2.00000
178 1.2282 2.00000
179 1.3059 2.00000
180 1.5053 2.00000
181 1.6279 2.00000
182 1.6993 2.00000
183 1.7643 2.00000
184 1.8151 2.00000
185 1.9230 2.00000
186 2.4007 2.00000
187 2.5522 2.00000
188 3.1186 2.00000
189 3.5663 2.00190
190 4.0802 0.95594
191 4.9986 -0.00000
192 5.4440 -0.00000
193 6.1705 -0.00000
194 6.1982 -0.00000
195 6.6270 -0.00000
196 6.8159 -0.00000
197 7.0518 -0.00000
198 7.1279 -0.00000
199 7.3539 -0.00000
200 7.4594 -0.00000
201 7.5443 -0.00000
202 7.9398 -0.00000
203 8.0446 -0.00000
204 8.0833 -0.00000
205 8.1820 -0.00000
206 8.2263 -0.00000
207 8.3014 -0.00000
208 8.4023 -0.00000
209 8.5070 -0.00000
210 8.5800 -0.00000
211 8.6426 -0.00000
212 8.7916 -0.00000
213 8.8237 -0.00000
214 8.8607 -0.00000
215 8.9400 -0.00000
216 8.9796 -0.00000
217 9.0654 -0.00000
218 9.0802 -0.00000
219 9.1640 -0.00000
220 9.1951 -0.00000
221 9.2703 -0.00000
222 9.3551 -0.00000
223 9.3821 -0.00000
224 9.4384 0.00000
225 9.5189 0.00000
226 9.5848 0.00000
227 9.6562 0.00000
228 9.7330 0.00000
229 9.8482 0.00000
230 9.8817 0.00000
231 9.9336 0.00000
232 10.0128 0.00000
233 10.0235 0.00000
234 10.1205 0.00000
235 10.1598 0.00000
236 10.1759 0.00000
237 10.2430 0.00000
238 10.3570 0.00000
239 10.3908 0.00000
240 10.4170 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2973 2.00000
2 -18.0489 2.00000
3 -17.9162 2.00000
4 -17.7938 2.00000
5 -17.6711 2.00000
6 -17.6470 2.00000
7 -17.5666 2.00000
8 -17.4453 2.00000
9 -17.4121 2.00000
10 -17.2459 2.00000
11 -17.1930 2.00000
12 -17.1290 2.00000
13 -17.0251 2.00000
14 -16.9071 2.00000
15 -16.8986 2.00000
16 -16.8271 2.00000
17 -16.7935 2.00000
18 -16.7818 2.00000
19 -16.7128 2.00000
20 -16.6619 2.00000
21 -16.5862 2.00000
22 -16.5644 2.00000
23 -16.4845 2.00000
24 -16.4287 2.00000
25 -16.3914 2.00000
26 -16.3033 2.00000
27 -16.2407 2.00000
28 -16.2344 2.00000
29 -16.1596 2.00000
30 -16.1133 2.00000
31 -15.7359 2.00000
32 -14.2017 2.00000
33 -13.4954 2.00000
34 -13.3288 2.00000
35 -13.1114 2.00000
36 -12.9166 2.00000
37 -12.8842 2.00000
38 -12.7286 2.00000
39 -12.6025 2.00000
40 -10.0452 2.00000
41 -10.0028 2.00000
42 -9.5093 2.00000
43 -9.3825 2.00000
44 -9.2363 2.00000
45 -8.7572 2.00000
46 -8.2889 2.00000
47 -7.6344 2.00000
48 -7.2013 2.00000
49 -7.1027 2.00000
50 -6.9715 2.00000
51 -6.7530 2.00000
52 -6.7014 2.00000
53 -6.6759 2.00000
54 -6.5015 2.00000
55 -6.3289 2.00000
56 -6.2652 2.00000
57 -6.1443 2.00000
58 -5.9174 2.00000
59 -5.8660 2.00000
60 -5.6205 2.00000
61 -5.5421 2.00000
62 -5.3321 2.00000
63 -5.2340 2.00000
64 -5.0597 2.00000
65 -4.9311 2.00000
66 -4.8870 2.00000
67 -4.7780 2.00000
68 -4.6811 2.00000
69 -4.6187 2.00000
70 -4.4766 2.00000
71 -4.4597 2.00000
72 -4.3016 2.00000
73 -4.2708 2.00000
74 -4.2073 2.00000
75 -4.1397 2.00000
76 -4.1253 2.00000
77 -4.0138 2.00000
78 -3.9545 2.00000
79 -3.8922 2.00000
80 -3.7876 2.00000
81 -3.7427 2.00000
82 -3.6619 2.00000
83 -3.6086 2.00000
84 -3.5674 2.00000
85 -3.5124 2.00000
86 -3.4543 2.00000
87 -3.3888 2.00000
88 -3.3727 2.00000
89 -3.3163 2.00000
90 -3.2751 2.00000
91 -3.2537 2.00000
92 -3.1052 2.00000
93 -3.0471 2.00000
94 -3.0025 2.00000
95 -2.9296 2.00000
96 -2.9086 2.00000
97 -2.8245 2.00000
98 -2.6773 2.00000
99 -2.6498 2.00000
100 -2.6161 2.00000
101 -2.5690 2.00000
102 -2.5225 2.00000
103 -2.4755 2.00000
104 -2.4130 2.00000
105 -2.2971 2.00000
106 -2.2804 2.00000
107 -2.2647 2.00000
108 -2.1744 2.00000
109 -2.1577 2.00000
110 -2.0443 2.00000
111 -1.9833 2.00000
112 -1.9282 2.00000
113 -1.8671 2.00000
114 -1.8055 2.00000
115 -1.7671 2.00000
116 -1.7268 2.00000
117 -1.7061 2.00000
118 -1.6747 2.00000
119 -1.6539 2.00000
120 -1.5705 2.00000
121 -1.5032 2.00000
122 -1.4973 2.00000
123 -1.3911 2.00000
124 -1.3531 2.00000
125 -1.2952 2.00000
126 -1.2531 2.00000
127 -1.1940 2.00000
128 -1.1700 2.00000
129 -1.1111 2.00000
130 -1.0531 2.00000
131 -1.0169 2.00000
132 -0.9779 2.00000
133 -0.9412 2.00000
134 -0.9127 2.00000
135 -0.8703 2.00000
136 -0.7777 2.00000
137 -0.7697 2.00000
138 -0.7363 2.00000
139 -0.6894 2.00000
140 -0.6419 2.00000
141 -0.6245 2.00000
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145 -0.4943 2.00000
146 -0.4330 2.00000
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148 -0.3665 2.00000
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150 -0.2789 2.00000
151 -0.2330 2.00000
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162 0.2150 2.00000
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165 0.4178 2.00000
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170 0.6690 2.00000
171 0.6899 2.00000
172 0.7764 2.00000
173 0.8315 2.00000
174 0.8405 2.00000
175 0.9292 2.00000
176 1.0441 2.00000
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178 1.1890 2.00000
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186 2.4093 2.00000
187 2.5892 2.00000
188 3.1202 2.00000
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190 4.0833 0.93005
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.827 26.270 0.010 0.018 -0.008 0.020 0.034 -0.014
26.270 36.660 0.015 0.025 -0.010 0.028 0.047 -0.020
0.010 0.015 4.233 -0.002 0.000 7.891 -0.004 0.000
0.018 0.025 -0.002 4.226 0.000 -0.004 7.879 0.001
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0.020 0.028 7.891 -0.004 0.000 14.722 -0.007 0.000
0.034 0.047 -0.004 7.879 0.001 -0.007 14.699 0.001
-0.014 -0.020 0.000 0.001 7.891 0.000 0.001 14.722
total augmentation occupancy for first ion, spin component: 1
9.477 -4.870 0.884 3.043 0.368 -0.344 -1.103 -0.125
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0.884 -0.696 3.228 0.929 2.100 -0.970 -0.280 -0.773
3.043 -2.208 0.929 4.181 -0.511 -0.287 -1.144 0.175
0.368 -0.173 2.100 -0.511 5.334 -0.776 0.168 -1.766
-0.344 0.243 -0.970 -0.287 -0.776 0.307 0.089 0.286
-1.103 0.701 -0.280 -1.144 0.168 0.089 0.347 -0.055
-0.125 0.049 -0.773 0.175 -1.766 0.286 -0.055 0.604
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4307.96244 -3975.18708 -3647.56125 522.30458 -293.65403 293.30275
Hartree 2586.35425 2629.13048 2864.29759 93.85325 -189.37060 118.15347
E(xc) -1641.04231 -1640.10493 -1640.79028 0.68650 -0.36094 0.56575
Local -3555.04847 -3858.86645 -4433.77487 -568.11070 476.62439 -389.46752
n-local -107.68853 -100.81661 -94.97377 15.00192 -0.88278 -0.15604
augment 91.18202 87.90777 85.94732 -3.81633 -0.33594 -0.91067
Kinetic 6458.56811 6382.22775 6393.54841 -70.67404 9.88267 -29.05779
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.7402880 1.6685931 4.0708185 -10.7548266 1.9027751 -7.5700437
in kB 2.6585852 2.5490591 6.2188659 -16.4298226 2.9068118 -11.5645263
external PRESSURE = 3.8088367 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.537E+02 0.308E+02 0.619E+02 -.507E+02 -.337E+02 -.663E+02 -.292E+01 0.261E+01 0.397E+01 -.113E-02 -.780E-03 0.407E-02
0.319E+02 0.610E+02 -.934E+02 -.353E+02 -.654E+02 0.975E+02 0.350E+01 0.437E+01 -.416E+01 -.413E-03 -.261E-03 0.254E-02
0.956E+02 -.649E+02 -.529E+02 -.941E+02 0.625E+02 0.506E+02 -.156E+01 0.166E+01 0.257E+01 0.228E-02 -.147E-03 0.513E-02
0.261E+02 0.583E+02 -.770E+02 -.273E+02 -.607E+02 0.862E+02 0.123E+01 0.235E+01 -.928E+01 0.957E-03 -.533E-03 -.102E-02
-.200E+02 0.115E+01 0.871E+01 0.206E+02 0.359E+01 -.100E+02 -.556E+00 -.483E+01 0.111E+01 -.742E-03 -.721E-03 0.346E-02
-.998E+01 -.938E+01 -.759E+02 0.156E+02 0.920E+01 0.817E+02 -.567E+01 0.200E+00 -.555E+01 -.144E-02 -.121E-03 -.234E-02
0.172E+01 0.374E+01 -.118E+02 -.582E+01 -.741E+01 0.132E+02 0.393E+01 0.320E+01 -.118E+01 -.867E-03 -.905E-03 -.455E-02
0.231E+02 0.287E+01 -.509E+01 -.288E+02 -.237E+01 0.839E+01 0.557E+01 -.384E+00 -.282E+01 0.152E-02 0.145E-02 -.988E-03
-.104E+00 0.484E+02 -.194E+02 0.687E+01 -.507E+02 0.207E+02 -.677E+01 0.218E+01 -.154E+01 0.255E-03 -.941E-04 0.416E-02
-.314E+02 -.308E+02 0.408E+02 0.335E+02 0.268E+02 -.429E+02 -.248E+01 0.416E+01 0.248E+01 -.703E-04 0.566E-03 -.493E-02
0.589E+02 0.329E+02 -.195E+02 -.608E+02 -.324E+02 0.160E+02 0.175E+01 -.384E+00 0.354E+01 -.284E-03 -.358E-03 -.111E-02
0.276E+02 -.481E+02 0.891E+01 -.334E+02 0.535E+02 -.552E+01 0.621E+01 -.522E+01 -.367E+01 -.158E-02 0.174E-02 0.569E-02
-.942E+01 0.470E+02 0.111E+02 0.689E+01 -.479E+02 -.139E+02 0.252E+01 0.995E+00 0.255E+01 0.722E-03 0.945E-03 0.363E-02
-.839E+01 -.618E+02 0.329E+02 0.670E+01 0.647E+02 -.302E+02 0.164E+01 -.316E+01 -.281E+01 0.559E-03 0.707E-03 -.377E-02
-.576E+02 -.439E+02 -.372E+02 0.550E+02 0.462E+02 0.379E+02 0.236E+01 -.238E+01 -.709E+00 0.226E-03 0.154E-02 0.536E-03
-.854E+01 0.592E+02 -.312E+02 0.529E+01 -.602E+02 0.330E+02 0.311E+01 0.862E+00 -.185E+01 0.157E-02 -.177E-03 0.328E-02
0.193E+02 -.953E+02 -.489E+02 -.198E+02 0.986E+02 0.487E+02 0.286E+00 -.326E+01 0.286E+00 0.874E-03 -.402E-04 0.799E-03
0.876E+01 -.345E+02 0.293E+02 -.619E+01 0.336E+02 -.269E+02 -.243E+01 0.986E+00 -.241E+01 -.653E-03 0.596E-03 -.163E-02
0.831E+02 -.107E+03 -.150E+02 -.844E+02 0.110E+03 0.153E+02 0.120E+01 -.313E+01 -.724E+00 0.768E-04 0.429E-03 -.125E-02
-.147E+02 0.690E+00 -.251E+02 0.190E+02 0.427E+01 0.239E+02 -.422E+01 -.511E+01 0.127E+01 -.910E-03 -.130E-02 -.401E-02
-.312E+02 -.479E+01 -.164E+02 0.280E+02 0.570E+01 0.207E+02 0.322E+01 -.847E+00 -.420E+01 0.447E-03 0.313E-03 -.173E-02
0.503E+02 0.637E+01 0.272E+02 -.500E+02 -.714E+01 -.282E+02 -.247E+00 0.953E+00 0.102E+01 -.124E-02 -.161E-02 -.134E-02
-.716E+02 -.905E+01 -.220E+02 0.691E+02 0.107E+02 0.211E+02 0.250E+01 -.169E+01 0.983E+00 0.934E-03 -.385E-03 0.137E-02
-.589E+02 0.663E+02 0.656E+02 0.616E+02 -.652E+02 -.696E+02 -.169E+01 -.694E+00 0.399E+01 0.688E-03 -.387E-03 -.214E-02
-.273E+02 -.747E+02 -.738E+02 0.267E+02 0.724E+02 0.769E+02 0.452E+00 0.212E+01 -.319E+01 0.336E-03 0.986E-03 0.664E-03
0.229E+02 0.564E+02 0.177E+02 -.128E+02 -.539E+02 -.226E+02 -.101E+02 -.212E+01 0.532E+01 0.101E-01 0.217E-02 0.104E-01
0.116E+03 -.883E+02 0.211E+02 -.135E+03 0.104E+03 -.207E+02 0.190E+02 -.157E+02 -.213E+00 0.141E-02 0.654E-02 0.131E-01
-.360E+02 -.514E+02 0.439E+02 0.524E+02 0.530E+02 -.575E+02 -.177E+02 -.158E+01 0.129E+02 0.127E-01 0.591E-02 -.234E-01
0.518E+01 0.647E+02 0.665E+02 0.168E+01 -.879E+02 -.785E+02 -.674E+01 0.235E+02 0.117E+02 -.685E-02 -.486E-02 -.103E-01
-.191E+02 0.548E+02 -.472E+02 0.396E+02 -.772E+02 0.510E+02 -.205E+02 0.223E+02 -.353E+01 -.436E-02 0.716E-03 0.163E-01
-.249E+01 -.741E+02 0.981E+02 0.257E+02 0.650E+02 -.120E+03 -.232E+02 0.943E+01 0.221E+02 0.354E-03 0.131E-01 0.247E-01
0.875E+02 -.595E+02 0.179E+02 -.114E+03 0.611E+02 -.331E+02 0.261E+02 -.175E+01 0.154E+02 -.731E-02 0.329E-02 -.127E-01
0.253E+02 0.108E+03 0.375E+02 -.230E+02 -.131E+03 -.324E+02 -.237E+01 0.229E+02 -.490E+01 -.585E-02 -.244E-02 0.512E-02
0.145E+01 0.597E+02 -.166E+02 0.538E+01 -.688E+02 -.242E+01 -.698E+01 0.931E+01 0.189E+02 -.152E-02 0.266E-02 -.102E-01
0.148E+03 0.105E+03 -.768E+02 -.172E+03 -.111E+03 0.910E+02 0.242E+02 0.592E+01 -.143E+02 -.652E-03 -.486E-03 0.275E-02
0.607E+02 -.302E+02 -.358E+02 -.839E+02 0.415E+02 0.416E+02 0.232E+02 -.113E+02 -.555E+01 0.431E-03 0.507E-02 0.122E-01
-.365E+02 -.138E+02 0.659E+02 0.260E+02 0.193E+02 -.798E+02 0.105E+02 -.512E+01 0.141E+02 0.191E-02 0.756E-02 -.314E-02
-.572E+02 -.132E+03 -.853E+02 0.648E+02 0.153E+03 0.102E+03 -.747E+01 -.213E+02 -.169E+02 0.143E-03 0.145E-02 0.602E-02
0.143E+00 -.184E+02 0.117E+03 -.411E+00 0.156E+02 -.141E+03 0.172E+00 0.257E+01 0.246E+02 -.180E-02 -.270E-02 -.522E-02
-.122E+03 0.577E+02 -.513E+02 0.140E+03 -.681E+02 0.563E+02 -.172E+02 0.104E+02 -.516E+01 0.429E-02 -.294E-03 0.333E-02
-.720E+02 0.556E+02 0.684E+02 0.888E+02 -.702E+02 -.915E+02 -.170E+02 0.145E+02 0.230E+02 -.650E-02 -.370E-02 -.122E-02
0.795E+02 -.162E+02 -.665E+01 -.990E+02 0.341E+02 -.456E+01 0.196E+02 -.179E+02 0.112E+02 -.229E-02 0.137E-02 0.189E-02
-.771E+02 0.101E+02 0.133E+01 0.817E+02 -.112E+01 -.790E+01 -.447E+01 -.883E+01 0.670E+01 0.666E-02 0.834E-03 0.648E-02
-.514E+02 0.360E+02 0.133E+03 0.636E+02 -.521E+02 -.155E+03 -.121E+02 0.160E+02 0.215E+02 -.565E-03 0.197E-02 -.237E-02
0.206E+02 -.105E+03 -.974E+02 -.255E+02 0.116E+03 0.114E+03 0.500E+01 -.109E+02 -.169E+02 0.472E-02 -.155E-02 0.658E-02
-.223E+02 0.692E+02 0.538E+02 0.189E+02 -.696E+02 -.524E+02 0.251E+01 -.848E-01 -.172E+01 -.343E-01 -.133E-01 -.864E-02
0.125E+03 0.528E+02 -.953E+01 -.143E+03 -.627E+02 0.118E+02 0.183E+02 0.102E+02 -.233E+01 -.674E-02 -.143E-01 -.101E-01
0.740E+02 0.112E+03 -.107E+03 -.770E+02 -.128E+03 0.126E+03 0.294E+01 0.167E+02 -.198E+02 0.670E-03 -.189E-02 -.302E-02
-.868E+02 0.708E+02 0.439E+02 0.984E+02 -.933E+02 -.462E+02 -.116E+02 0.225E+02 0.216E+01 0.484E-03 -.147E-03 -.682E-02
0.106E+03 0.315E+02 0.121E+03 -.115E+03 -.243E+02 -.144E+03 0.909E+01 -.720E+01 0.231E+02 0.220E-02 -.491E-03 0.207E-02
-.283E+02 -.493E+02 -.580E+02 0.358E+02 0.491E+02 0.755E+02 -.756E+01 0.444E+00 -.176E+02 -.214E-02 -.198E-02 -.364E-02
-.164E+03 0.638E+01 -.280E+02 0.185E+03 -.115E+02 0.315E+02 -.204E+02 0.507E+01 -.385E+01 0.214E-03 -.373E-02 -.139E-02
-.432E+02 0.544E+02 0.452E+02 0.571E+02 -.763E+02 -.534E+02 -.139E+02 0.221E+02 0.814E+01 0.415E-02 -.454E-03 -.759E-02
-.257E+01 0.451E+02 0.179E+02 -.108E+02 -.435E+02 -.632E+01 0.138E+02 -.197E+01 -.113E+02 0.107E-01 -.254E-02 0.638E-03
-.361E+02 -.776E+01 -.497E+02 0.516E+02 0.614E+01 0.599E+02 -.154E+02 0.150E+01 -.100E+02 0.127E-01 0.949E-02 -.722E-02
-.358E+02 0.430E+02 -.630E+02 0.399E+02 -.592E+02 0.661E+02 -.419E+01 0.161E+02 -.312E+01 0.540E-03 0.301E-02 0.105E-01
-.354E+01 0.177E+02 -.478E+01 0.337E+00 -.182E+02 0.746E+01 0.321E+01 0.414E+00 -.265E+01 0.457E-03 -.300E-03 0.381E-02
0.140E+02 -.292E+02 0.237E+02 -.188E+02 0.265E+02 -.272E+02 0.479E+01 0.271E+01 0.349E+01 0.968E-03 0.161E-02 -.283E-02
0.164E+02 -.825E+02 -.509E+02 -.148E+02 0.810E+02 0.501E+02 -.718E+00 0.154E+01 0.847E+00 -.149E-02 -.351E-02 0.466E-02
0.373E+01 0.233E+02 -.425E+01 -.133E+01 -.242E+02 0.323E+01 -.237E+01 0.873E+00 0.103E+01 0.375E-03 0.400E-03 0.167E-02
0.419E+02 -.402E+02 0.849E+02 -.396E+02 0.411E+02 -.899E+02 -.214E+01 -.906E+00 0.449E+01 0.118E-02 0.262E-02 -.412E-02
-.313E+02 -.398E+02 -.752E+01 0.326E+02 0.387E+02 0.535E+01 -.128E+01 0.121E+01 0.216E+01 -.854E-03 -.221E-03 -.380E-02
-.293E+02 0.546E+02 0.234E+02 0.285E+02 -.516E+02 -.223E+02 0.854E+00 -.287E+01 -.108E+01 0.215E-02 -.158E-02 0.697E-03
-.198E+02 0.388E+02 -.912E+01 0.170E+02 -.471E+02 0.107E+02 0.268E+01 0.840E+01 -.164E+01 -.313E-02 0.354E-02 0.333E-02
0.464E+02 0.527E+02 -.741E+00 -.485E+02 -.481E+02 0.426E+01 0.204E+01 -.446E+01 -.364E+01 -.560E-03 -.430E-02 -.373E-02
0.158E+02 -.800E+02 0.119E+03 -.974E+01 0.967E+02 -.127E+03 -.623E+01 -.169E+02 0.774E+01 -.470E-02 0.926E-02 -.207E-01
-.125E+03 -.359E+00 -.668E+02 0.128E+03 0.107E+02 0.834E+02 -.225E+01 -.103E+02 -.166E+02 0.492E-03 0.133E-02 -.504E-03
-.257E+02 -.144E+02 -.454E+02 0.325E+02 0.181E+02 0.442E+02 -.711E+01 -.326E+01 0.107E+01 0.412E-02 0.410E-02 0.265E-02
-.632E+02 -.846E+02 -.475E+02 0.636E+02 0.808E+02 0.563E+02 -.500E+00 0.378E+01 -.876E+01 0.280E-02 0.465E-03 0.243E-02
0.156E+02 -.117E+02 0.397E+01 -.111E+02 0.822E+01 -.913E+00 -.445E+01 0.352E+01 -.313E+01 0.126E-02 -.108E-02 -.378E-02
0.478E+01 -.379E+02 -.777E+02 0.849E+01 0.237E+02 0.853E+02 -.129E+02 0.151E+02 -.673E+01 0.988E-02 0.358E-02 0.206E-02
0.118E+02 -.346E+02 0.547E+01 -.119E+02 0.374E+02 -.557E+01 -.232E+00 -.316E+01 0.352E+00 0.239E-02 0.172E-03 -.356E-02
-.268E+02 -.382E+02 -.351E+00 0.295E+02 0.441E+02 -.164E+00 -.274E+01 -.615E+01 0.482E+00 -.136E-03 0.381E-03 0.945E-03
0.171E+02 0.641E+02 0.288E+02 -.173E+02 -.697E+02 -.321E+02 0.902E-01 0.597E+01 0.345E+01 -.617E-04 -.260E-03 -.949E-03
-.616E+02 0.278E+02 0.264E+02 0.671E+02 -.302E+02 -.300E+02 -.545E+01 0.237E+01 0.364E+01 0.144E-03 -.899E-05 -.478E-03
0.239E+02 0.178E+02 -.431E+02 -.274E+02 -.200E+02 0.487E+02 0.341E+01 0.248E+01 -.568E+01 0.398E-03 0.490E-03 -.970E-03
-.951E+01 -.587E+02 0.390E+02 0.937E+01 0.634E+02 -.443E+02 0.115E+00 -.459E+01 0.527E+01 0.376E-04 0.125E-03 0.104E-02
0.378E+02 -.351E+02 0.763E+01 -.425E+02 0.407E+02 -.719E+01 0.451E+01 -.549E+01 -.419E+00 0.123E-03 0.111E-03 -.733E-03
-.848E+01 0.169E+02 0.396E+02 0.939E+01 -.186E+02 -.446E+02 -.921E+00 0.169E+01 0.500E+01 0.539E-04 -.740E-04 0.683E-03
0.693E+01 -.424E+02 -.227E+02 -.668E+01 0.458E+02 0.265E+02 -.229E+00 -.339E+01 -.384E+01 0.160E-03 0.117E-03 -.132E-02
0.921E+01 -.226E+02 0.251E+02 -.110E+02 0.262E+02 -.299E+02 0.194E+01 -.318E+01 0.450E+01 -.295E-03 -.567E-03 0.967E-03
0.318E+02 -.125E+02 0.170E+02 -.361E+02 0.153E+02 -.189E+02 0.428E+01 -.280E+01 0.191E+01 0.115E-03 -.143E-03 0.263E-03
0.563E+01 -.254E+02 0.393E+01 -.344E+01 0.303E+02 -.324E+01 -.231E+01 -.519E+01 -.775E+00 -.102E-03 -.101E-03 -.110E-02
-.153E+02 -.850E+01 -.379E+02 0.173E+02 0.941E+01 0.430E+02 -.190E+01 -.851E+00 -.507E+01 -.100E-03 -.685E-04 -.381E-03
-.371E+02 0.272E+02 -.762E+01 0.415E+02 -.300E+02 0.918E+01 -.432E+01 0.284E+01 -.164E+01 0.905E-03 -.516E-03 0.432E-03
-.289E+02 -.219E+02 -.104E+02 0.332E+02 0.250E+02 0.118E+02 -.431E+01 -.306E+01 -.144E+01 0.180E-03 0.125E-03 0.115E-02
-.347E+02 0.168E+02 0.761E+01 0.397E+02 -.184E+02 -.757E+01 -.503E+01 0.166E+01 -.653E-01 0.258E-03 0.344E-03 -.678E-03
0.355E+02 -.400E+01 -.293E+02 -.393E+02 0.362E+01 0.325E+02 0.443E+01 0.944E+00 -.277E+01 -.749E-04 -.827E-03 0.532E-03
0.104E+02 0.312E+02 -.185E+02 -.122E+02 -.356E+02 0.214E+02 0.181E+01 0.438E+01 -.289E+01 -.483E-04 0.251E-03 0.592E-03
0.458E+02 -.158E+02 0.363E+02 -.498E+02 0.165E+02 -.391E+02 0.430E+01 -.856E+00 0.248E+01 0.203E-03 0.154E-03 -.247E-03
0.339E+01 -.450E+02 0.161E+02 -.580E+01 0.497E+02 -.178E+02 0.242E+01 -.471E+01 0.172E+01 -.122E-03 0.785E-04 -.110E-02
0.210E+02 0.343E+02 0.301E+02 -.239E+02 -.374E+02 -.336E+02 0.284E+01 0.303E+01 0.339E+01 -.183E-03 -.656E-03 0.479E-03
0.162E+02 -.510E+02 -.558E+02 -.166E+02 0.551E+02 0.603E+02 0.319E+00 -.472E+01 -.478E+01 0.745E-03 -.625E-03 -.159E-02
0.304E+02 0.304E+02 0.552E+02 -.329E+02 -.343E+02 -.592E+02 0.257E+01 0.394E+01 0.416E+01 0.147E-04 0.772E-03 -.169E-02
-----------------------------------------------------------------------------------------------
0.541E+02 -.101E+03 -.468E+02 0.711E-13 -.355E-13 0.206E-12 -.542E+02 0.101E+03 0.468E+02 0.132E-01 0.270E-01 -.164E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.14624 6.54034 8.54646 0.042667 -0.356092 -0.414563
7.99684 5.42368 8.33024 0.032299 0.064297 -0.014992
3.60185 4.68475 0.16351 -0.041397 -0.773086 0.286040
2.12663 8.24032 2.71365 -0.031883 -0.072890 -0.027533
6.94515 8.42241 0.25036 0.102674 -0.097882 -0.196745
6.28320 5.45626 6.79149 -0.003831 0.015905 0.244283
2.19031 1.18328 5.08477 -0.166542 -0.468663 0.270850
5.39128 4.54608 2.75442 -0.140927 0.114760 0.474108
5.47933 1.11767 9.42067 -0.005736 -0.143406 -0.248740
0.16772 4.96176 5.45752 -0.441579 0.131339 0.325439
4.42801 0.06395 6.90594 -0.094776 0.110047 0.015015
2.19887 2.50786 9.86195 0.391369 0.159470 -0.275087
10.10606 1.13248 8.94215 -0.009875 0.067495 -0.230401
8.59065 8.93276 4.21929 -0.050593 -0.289928 -0.078519
6.10605 1.67262 2.11396 -0.229799 -0.106560 -0.059837
9.96188 7.10356 0.75151 -0.135735 -0.149587 -0.018888
8.81552 3.45083 7.34079 -0.178886 0.063512 0.092335
6.12184 2.56937 6.97237 0.148651 0.090991 0.038585
1.51246 2.05659 2.43266 -0.162146 -0.237531 -0.341179
5.88077 8.18521 5.42366 0.100332 -0.147575 0.136679
0.25610 9.49330 6.52672 0.039570 0.060143 0.018891
5.04890 8.92252 2.56481 0.103091 0.184519 -0.034435
0.26484 6.93655 7.84090 -0.001833 -0.079694 0.057874
8.27389 5.97803 3.26556 0.989719 0.363552 -0.052280
9.33109 1.32892 1.84247 -0.211858 -0.184431 -0.102024
6.21393 7.45782 9.27755 0.017183 0.372247 0.393853
3.86413 6.06647 9.43416 -0.372371 -0.447600 0.253744
5.00435 4.64843 1.13874 -1.352040 0.005531 -0.738367
2.04168 0.85140 3.47788 0.114983 0.254976 -0.301151
2.42497 1.68587 1.09934 -0.031658 -0.142610 0.295822
3.60480 3.28249 9.39569 -0.022888 0.275499 -0.034046
5.53748 4.01854 6.49785 0.116807 -0.091022 0.141687
6.03374 8.09193 1.57102 -0.136669 0.054297 0.178236
6.23842 6.59183 5.60479 -0.150240 0.283259 -0.029343
4.25344 0.42816 8.50746 0.036537 -0.014331 -0.034492
5.18238 1.65784 0.75045 -0.058100 0.089230 0.265477
8.15094 7.59442 3.39845 -0.032173 0.418181 0.146999
6.03429 2.42644 8.58631 0.098976 -0.120376 0.203055
5.34378 1.31428 6.30829 -0.096964 -0.192558 -0.060571
0.50087 6.67184 9.45632 0.005574 -0.086982 -0.155358
1.56528 1.44845 8.79076 -0.212532 -0.192417 -0.118624
8.78672 6.85955 7.69655 0.073936 -0.031032 -0.033995
1.03407 7.92910 1.49807 0.165122 0.130394 0.136530
7.68728 2.49480 6.55535 0.147547 -0.140929 -0.028844
9.34145 2.55132 8.61889 0.069832 -0.101402 0.119939
6.83914 5.29371 3.04752 -0.865566 -0.531931 -0.352732
4.95624 8.26094 4.07007 0.043556 0.277539 -0.031209
5.04002 8.67068 6.79041 -0.020795 0.092673 0.001077
9.81227 8.58963 5.27492 -0.026408 -0.012086 -0.076332
3.52796 8.84833 1.96037 0.021601 -0.045128 0.026332
5.79489 0.20878 2.80111 0.014251 0.192862 -0.080675
0.80320 5.79418 6.75108 0.025443 -0.094077 -0.308577
9.97066 3.50674 6.16808 -0.011334 0.149886 -0.046551
8.96708 5.49957 4.69283 0.449640 -0.308139 0.217648
2.72893 2.72838 5.15640 0.172615 -0.105535 0.262220
9.81231 0.72983 0.35934 -0.082929 -0.088502 0.018507
6.81698 10.05011 9.55302 0.006918 -0.061863 0.038704
9.31372 0.15181 3.24127 0.025476 -0.023696 -0.004001
1.22949 3.97023 0.09405 0.862792 0.029357 0.146036
9.30711 10.02087 7.87770 0.034568 0.028846 0.014511
4.03756 5.51146 3.64483 0.119928 -0.015211 -0.529493
7.19455 9.41210 5.28830 0.059410 0.086713 -0.014797
9.34830 5.65386 1.77841 0.125729 0.051829 -0.014546
8.64400 8.19867 0.47350 -0.153628 0.101679 -0.024294
3.20295 10.12515 5.74594 -0.031799 0.124831 -0.129581
1.33916 4.61331 4.26904 -0.140809 -0.197847 -0.026849
1.20963 8.32979 7.37820 0.018901 0.019777 0.003260
5.55917 2.86775 3.19444 -0.267186 0.385510 -0.076917
7.76039 2.02720 1.63233 -0.092427 -0.026810 0.104834
0.76798 0.87449 5.93567 0.082723 0.007678 -0.077614
3.69300 4.93894 4.92112 0.410572 0.933223 0.891615
2.57275 4.05189 4.80318 -0.276297 -0.337309 0.253668
9.05654 9.14485 0.39150 -0.027379 -0.153930 -0.032108
3.18532 9.23108 5.23462 -0.064100 0.305694 0.051416
1.99680 7.96939 6.83193 0.045539 0.019720 0.030249
5.05881 2.51036 4.01217 -0.032709 0.270500 -0.006772
7.73820 2.69896 0.85652 -0.020435 0.081445 -0.076440
0.10192 1.64414 6.00017 -0.104934 0.074090 0.025766
7.00004 9.70773 8.52558 -0.005008 0.001311 -0.008897
9.35464 0.89586 4.06839 0.021164 0.005958 -0.020555
0.88842 4.55125 9.40985 0.194800 0.394263 -0.277043
8.44283 0.41399 7.49586 0.012384 0.015852 0.002916
4.48541 6.49872 3.79297 -0.116610 -0.245719 -0.087125
7.56716 9.58071 6.29785 0.090746 0.059165 0.071630
0.05535 5.07071 2.11371 0.048899 0.072465 -0.080406
7.68034 0.50044 9.83523 -0.008302 -0.016631 -0.019451
0.20030 9.95795 3.23621 -0.002781 -0.032337 -0.029753
0.32983 3.77502 0.70937 0.695739 0.567806 0.356974
8.95814 9.16013 8.45508 0.025679 0.025525 -0.007634
3.10335 5.69851 3.04975 0.354094 -0.123458 -0.322390
6.70877 0.17102 4.94817 0.013827 -0.006728 0.010339
8.76954 5.02364 1.08508 -0.005637 -0.064545 -0.074046
3.62871 5.67232 5.64859 -0.120216 -0.572412 -0.261434
0.89777 3.93611 3.60638 0.076459 0.046634 0.105095
-----------------------------------------------------------------------------------
total drift: -0.038113 -0.033280 -0.008171
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -627.2901305103 eV
energy without entropy= -627.2359792655 energy(sigma->0) = -627.27208010
d Force = 0.8517470E-04[ 0.666E-05, 0.164E-03] d Energy = 0.7818608E-04 0.699E-05
d Force =-0.4055559E+00[-0.406E+00,-0.405E+00] d Ewald =-0.4055556E+00-0.237E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) :-0.1986818E+00 (-0.5328011E+01)
number of electron 378.9999950 magnetization
augmentation part 18.6627677 magnetization
free energy = -0.627488820393E+03 energy without entropy= -0.627433809653E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 2) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) :-0.9717760E-01 (-0.1183082E+00)
number of electron 378.9999950 magnetization
augmentation part 18.6645930 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8478
0.8478
free energy = -0.627585997989E+03 energy without entropy= -0.627530935026E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 3) ---------------------------------------
eigenvalue-minimisations : 4608
total energy-change (2. order) : 0.1170300E-01 (-0.2622207E-02)
number of electron 378.9999950 magnetization
augmentation part 18.6596071 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3716
1.0662 1.6770
free energy = -0.627574294990E+03 energy without entropy= -0.627519226403E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 4) ---------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) : 0.4335656E-02 (-0.2556820E-02)
number of electron 378.9999951 magnetization
augmentation part 18.6586165 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2455
1.8680 1.0117 0.8567
free energy = -0.627569959334E+03 energy without entropy= -0.627514880081E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 5) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) :-0.1047862E-03 (-0.5714108E-03)
number of electron 378.9999951 magnetization
augmentation part 18.6582475 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2589
2.1801 1.0345 1.0345 0.7864
free energy = -0.627570064120E+03 energy without entropy= -0.627514985554E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 6) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.7598839E-05 (-0.2090113E-03)
number of electron 378.9999950 magnetization
augmentation part 18.6578086 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2382
2.2844 0.9934 0.9934 0.9600 0.9600
free energy = -0.627570056521E+03 energy without entropy= -0.627514976885E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 7) ---------------------------------------
eigenvalue-minimisations : 4664
total energy-change (2. order) : 0.2920397E-04 (-0.2024604E-04)
number of electron 378.9999950 magnetization
augmentation part 18.6581790 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3105
2.4920 1.0040 1.0040 1.4187 1.1993 0.7452
free energy = -0.627570027317E+03 energy without entropy= -0.627514946227E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 8) ---------------------------------------
eigenvalue-minimisations : 4576
total energy-change (2. order) : 0.9874191E-05 (-0.1055352E-04)
number of electron 378.9999950 magnetization
augmentation part 18.6582556 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3271
2.6536 1.6863 1.3166 0.9422 0.9422 0.9484 0.8005
free energy = -0.627570017443E+03 energy without entropy= -0.627514934909E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 9) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) : 0.3339079E-05 (-0.1402309E-05)
number of electron 378.9999950 magnetization
augmentation part 18.6582556 magnetization
free energy = -0.627570014104E+03 energy without entropy= -0.627514931350E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -87.0247 2 -84.8763 3 -87.4626 4 -85.9809 5 -86.4874
6 -86.4588 7 -86.3751 8 -86.3113 9 -86.4883 10 -86.7014
11 -87.0677 12 -86.1647 13 -86.5347 14 -85.8583 15 -86.6097
16 -86.3902 17 -86.1884 18 -86.7658 19 -85.9911 20 -86.7625
21 -85.8123 22 -87.0528 23 -86.5782 24 -86.4940 25 -86.2655
26 -73.1336 27 -73.4272 28 -72.9537 29 -72.7523 30 -72.5189
31 -72.5957 32 -72.9538 33 -72.7164 34 -73.1656 35 -72.9108
36 -72.5393 37 -72.5588 38 -72.6339 39 -73.0390 40 -72.3835
41 -72.6476 42 -72.0740 43 -72.5987 44 -72.6057 45 -72.5541
46 -72.6415 47 -73.0530 48 -73.1958 49 -72.1773 50 -72.5877
51 -72.9160 52 -72.6573 53 -72.5364 54 -72.7311 55 -73.1450
56 -72.9789 57 -50.0365 58 -50.1956 59 -50.4733 60 -49.9452
61 -50.6153 62 -49.8892 63 -50.0976 64 -64.8023 65 -65.0685
66 -64.8235 67 -64.6908 68 -64.8023 69 -65.2681 70 -64.6256
71 -64.6333 72 -29.9563 73 -35.6600 74 -36.0603 75 -35.7129
76 -35.6721 77 -36.0736 78 -35.5886 79 -34.5278 80 -34.5045
81 -34.0189 82 -34.4187 83 -33.9951 84 -34.4199 85 -34.2751
86 -34.4016 87 -34.4065 88 -34.2645 89 -34.2356 90 -33.6145
91 -34.2240 92 -34.1600 93 -35.5773 94 -35.6680
E-fermi : 4.1661 XC(G=0): -9.0681 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.3053 2.00000
2 -18.0202 2.00000
3 -17.8542 2.00000
4 -17.7567 2.00000
5 -17.6770 2.00000
6 -17.6446 2.00000
7 -17.6227 2.00000
8 -17.4651 2.00000
9 -17.4276 2.00000
10 -17.2653 2.00000
11 -17.1738 2.00000
12 -17.1160 2.00000
13 -17.0479 2.00000
14 -16.8985 2.00000
15 -16.8959 2.00000
16 -16.8489 2.00000
17 -16.8191 2.00000
18 -16.7631 2.00000
19 -16.7248 2.00000
20 -16.6559 2.00000
21 -16.6447 2.00000
22 -16.5482 2.00000
23 -16.4795 2.00000
24 -16.4009 2.00000
25 -16.3783 2.00000
26 -16.3527 2.00000
27 -16.2776 2.00000
28 -16.2539 2.00000
29 -16.2413 2.00000
30 -16.1205 2.00000
31 -15.7667 2.00000
32 -14.1207 2.00000
33 -13.5177 2.00000
34 -13.2923 2.00000
35 -13.1130 2.00000
36 -12.9578 2.00000
37 -12.8847 2.00000
38 -12.6910 2.00000
39 -12.6199 2.00000
40 -10.0301 2.00000
41 -9.9909 2.00000
42 -9.5028 2.00000
43 -9.4826 2.00000
44 -9.2360 2.00000
45 -8.7711 2.00000
46 -8.3366 2.00000
47 -7.6677 2.00000
48 -7.2468 2.00000
49 -7.0233 2.00000
50 -6.9489 2.00000
51 -6.8862 2.00000
52 -6.7205 2.00000
53 -6.6010 2.00000
54 -6.5337 2.00000
55 -6.4045 2.00000
56 -6.2327 2.00000
57 -6.1971 2.00000
58 -5.9480 2.00000
59 -5.7732 2.00000
60 -5.6254 2.00000
61 -5.4463 2.00000
62 -5.3319 2.00000
63 -5.2733 2.00000
64 -5.1173 2.00000
65 -4.8697 2.00000
66 -4.8579 2.00000
67 -4.7978 2.00000
68 -4.7308 2.00000
69 -4.5782 2.00000
70 -4.5628 2.00000
71 -4.4824 2.00000
72 -4.3926 2.00000
73 -4.3811 2.00000
74 -4.2400 2.00000
75 -4.1196 2.00000
76 -4.0983 2.00000
77 -3.9994 2.00000
78 -3.9821 2.00000
79 -3.8509 2.00000
80 -3.7970 2.00000
81 -3.7475 2.00000
82 -3.7201 2.00000
83 -3.6338 2.00000
84 -3.5918 2.00000
85 -3.4832 2.00000
86 -3.4622 2.00000
87 -3.4154 2.00000
88 -3.3736 2.00000
89 -3.3008 2.00000
90 -3.2929 2.00000
91 -3.1849 2.00000
92 -3.1019 2.00000
93 -3.0830 2.00000
94 -3.0163 2.00000
95 -2.8918 2.00000
96 -2.8537 2.00000
97 -2.8049 2.00000
98 -2.7505 2.00000
99 -2.6583 2.00000
100 -2.6039 2.00000
101 -2.5945 2.00000
102 -2.5293 2.00000
103 -2.4689 2.00000
104 -2.4311 2.00000
105 -2.3359 2.00000
106 -2.2928 2.00000
107 -2.2197 2.00000
108 -2.1610 2.00000
109 -2.1223 2.00000
110 -2.0789 2.00000
111 -2.0219 2.00000
112 -1.9553 2.00000
113 -1.8695 2.00000
114 -1.7972 2.00000
115 -1.7783 2.00000
116 -1.7141 2.00000
117 -1.6991 2.00000
118 -1.6445 2.00000
119 -1.5912 2.00000
120 -1.5350 2.00000
121 -1.5200 2.00000
122 -1.4287 2.00000
123 -1.4190 2.00000
124 -1.3488 2.00000
125 -1.3182 2.00000
126 -1.2662 2.00000
127 -1.2493 2.00000
128 -1.1592 2.00000
129 -1.1209 2.00000
130 -1.0777 2.00000
131 -1.0056 2.00000
132 -0.9966 2.00000
133 -0.9670 2.00000
134 -0.9476 2.00000
135 -0.8655 2.00000
136 -0.8194 2.00000
137 -0.7771 2.00000
138 -0.7322 2.00000
139 -0.6926 2.00000
140 -0.6479 2.00000
141 -0.6303 2.00000
142 -0.5947 2.00000
143 -0.5253 2.00000
144 -0.4755 2.00000
145 -0.4688 2.00000
146 -0.4477 2.00000
147 -0.4123 2.00000
148 -0.3661 2.00000
149 -0.3511 2.00000
150 -0.3213 2.00000
151 -0.2777 2.00000
152 -0.2126 2.00000
153 -0.1515 2.00000
154 -0.1187 2.00000
155 -0.0679 2.00000
156 -0.0189 2.00000
157 0.0031 2.00000
158 0.0292 2.00000
159 0.0656 2.00000
160 0.1699 2.00000
161 0.1818 2.00000
162 0.1902 2.00000
163 0.2916 2.00000
164 0.3115 2.00000
165 0.4051 2.00000
166 0.4309 2.00000
167 0.4692 2.00000
168 0.5006 2.00000
169 0.5455 2.00000
170 0.6794 2.00000
171 0.7285 2.00000
172 0.7962 2.00000
173 0.8123 2.00000
174 0.8161 2.00000
175 0.9328 2.00000
176 1.0319 2.00000
177 1.0802 2.00000
178 1.2284 2.00000
179 1.3353 2.00000
180 1.5347 2.00000
181 1.6035 2.00000
182 1.6627 2.00000
183 1.7528 2.00000
184 1.8186 2.00000
185 1.9045 2.00000
186 2.4166 2.00000
187 2.5229 2.00000
188 3.1784 2.00000
189 3.5101 2.00004
190 4.1705 0.96212
191 5.1131 -0.00000
192 5.4671 -0.00000
193 6.1432 -0.00000
194 6.1964 -0.00000
195 6.6985 -0.00000
196 6.8221 -0.00000
197 7.0452 -0.00000
198 7.1110 -0.00000
199 7.3962 -0.00000
200 7.4515 -0.00000
201 7.5678 -0.00000
202 7.9333 -0.00000
203 8.0413 -0.00000
204 8.1032 -0.00000
205 8.1796 -0.00000
206 8.2187 -0.00000
207 8.3086 -0.00000
208 8.3876 -0.00000
209 8.5034 -0.00000
210 8.5625 -0.00000
211 8.6517 -0.00000
212 8.8026 -0.00000
213 8.8091 -0.00000
214 8.8536 -0.00000
215 8.9379 -0.00000
216 9.0128 -0.00000
217 9.0508 -0.00000
218 9.0924 -0.00000
219 9.1678 -0.00000
220 9.1934 -0.00000
221 9.2764 -0.00000
222 9.3624 -0.00000
223 9.3820 -0.00000
224 9.4622 -0.00000
225 9.5322 0.00000
226 9.5889 0.00000
227 9.6764 0.00000
228 9.7431 0.00000
229 9.8593 0.00000
230 9.8889 0.00000
231 9.9422 0.00000
232 10.0187 0.00000
233 10.0337 0.00000
234 10.1250 0.00000
235 10.1780 0.00000
236 10.1950 0.00000
237 10.2232 0.00000
238 10.3851 0.00000
239 10.3919 0.00000
240 10.4144 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2999 2.00000
2 -18.0199 2.00000
3 -17.8564 2.00000
4 -17.7932 2.00000
5 -17.6751 2.00000
6 -17.6404 2.00000
7 -17.5958 2.00000
8 -17.4632 2.00000
9 -17.4109 2.00000
10 -17.2877 2.00000
11 -17.1802 2.00000
12 -17.1190 2.00000
13 -17.0232 2.00000
14 -16.9076 2.00000
15 -16.8829 2.00000
16 -16.8574 2.00000
17 -16.8239 2.00000
18 -16.7828 2.00000
19 -16.7007 2.00000
20 -16.6694 2.00000
21 -16.5905 2.00000
22 -16.5782 2.00000
23 -16.5131 2.00000
24 -16.4073 2.00000
25 -16.3784 2.00000
26 -16.3333 2.00000
27 -16.2775 2.00000
28 -16.2570 2.00000
29 -16.2319 2.00000
30 -16.1187 2.00000
31 -15.7682 2.00000
32 -14.1186 2.00000
33 -13.5174 2.00000
34 -13.2942 2.00000
35 -13.1139 2.00000
36 -12.9607 2.00000
37 -12.8853 2.00000
38 -12.6900 2.00000
39 -12.6195 2.00000
40 -10.0342 2.00000
41 -9.9909 2.00000
42 -9.5087 2.00000
43 -9.4782 2.00000
44 -9.2293 2.00000
45 -8.7753 2.00000
46 -8.3261 2.00000
47 -7.6320 2.00000
48 -7.2154 2.00000
49 -7.1336 2.00000
50 -6.9521 2.00000
51 -6.7683 2.00000
52 -6.7151 2.00000
53 -6.7062 2.00000
54 -6.5116 2.00000
55 -6.3445 2.00000
56 -6.2797 2.00000
57 -6.1622 2.00000
58 -5.9258 2.00000
59 -5.8749 2.00000
60 -5.6180 2.00000
61 -5.5271 2.00000
62 -5.3458 2.00000
63 -5.2484 2.00000
64 -5.0611 2.00000
65 -4.9407 2.00000
66 -4.8967 2.00000
67 -4.8232 2.00000
68 -4.6855 2.00000
69 -4.6185 2.00000
70 -4.5001 2.00000
71 -4.4545 2.00000
72 -4.3256 2.00000
73 -4.2741 2.00000
74 -4.2219 2.00000
75 -4.1573 2.00000
76 -4.1340 2.00000
77 -4.0033 2.00000
78 -3.9713 2.00000
79 -3.8913 2.00000
80 -3.7869 2.00000
81 -3.7410 2.00000
82 -3.6661 2.00000
83 -3.6241 2.00000
84 -3.5880 2.00000
85 -3.5215 2.00000
86 -3.4557 2.00000
87 -3.4005 2.00000
88 -3.3827 2.00000
89 -3.3046 2.00000
90 -3.2706 2.00000
91 -3.2584 2.00000
92 -3.0923 2.00000
93 -3.0430 2.00000
94 -2.9864 2.00000
95 -2.9460 2.00000
96 -2.8973 2.00000
97 -2.8222 2.00000
98 -2.6938 2.00000
99 -2.6542 2.00000
100 -2.6181 2.00000
101 -2.5727 2.00000
102 -2.5142 2.00000
103 -2.4674 2.00000
104 -2.4227 2.00000
105 -2.3097 2.00000
106 -2.2906 2.00000
107 -2.2715 2.00000
108 -2.1892 2.00000
109 -2.1496 2.00000
110 -2.0434 2.00000
111 -1.9765 2.00000
112 -1.9327 2.00000
113 -1.8658 2.00000
114 -1.7950 2.00000
115 -1.7644 2.00000
116 -1.7469 2.00000
117 -1.6989 2.00000
118 -1.6790 2.00000
119 -1.6471 2.00000
120 -1.5831 2.00000
121 -1.5064 2.00000
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187 2.5670 2.00000
188 3.1902 2.00000
189 3.4864 2.00002
190 4.1638 1.01916
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192 5.4330 -0.00000
193 6.1408 -0.00000
194 6.1917 -0.00000
195 6.7525 -0.00000
196 6.8285 -0.00000
197 7.0243 -0.00000
198 7.1396 -0.00000
199 7.3830 -0.00000
200 7.4617 -0.00000
201 7.7881 -0.00000
202 7.9133 -0.00000
203 7.9595 -0.00000
204 8.0532 -0.00000
205 8.2028 -0.00000
206 8.2584 -0.00000
207 8.3775 -0.00000
208 8.4392 -0.00000
209 8.4987 -0.00000
210 8.5174 -0.00000
211 8.6206 -0.00000
212 8.6751 -0.00000
213 8.7340 -0.00000
214 8.7834 -0.00000
215 8.9388 -0.00000
216 8.9552 -0.00000
217 9.0024 -0.00000
218 9.0485 -0.00000
219 9.1452 -0.00000
220 9.2202 -0.00000
221 9.2559 -0.00000
222 9.3371 -0.00000
223 9.3853 -0.00000
224 9.4493 -0.00000
225 9.6231 0.00000
226 9.6247 0.00000
227 9.7014 0.00000
228 9.7523 0.00000
229 9.8139 0.00000
230 9.9363 0.00000
231 9.9576 0.00000
232 9.9740 0.00000
233 10.0421 0.00000
234 10.0714 0.00000
235 10.1727 0.00000
236 10.2295 0.00000
237 10.2953 0.00000
238 10.3511 0.00000
239 10.3889 0.00000
240 10.4537 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.827 26.270 0.010 0.017 -0.007 0.020 0.032 -0.013
26.270 36.659 0.015 0.024 -0.009 0.028 0.045 -0.017
0.010 0.015 4.232 -0.002 -0.000 7.889 -0.004 -0.000
0.017 0.024 -0.002 4.225 0.000 -0.004 7.877 0.001
-0.007 -0.009 -0.000 0.000 4.232 -0.000 0.001 7.889
0.020 0.028 7.889 -0.004 -0.000 14.718 -0.007 -0.001
0.032 0.045 -0.004 7.877 0.001 -0.007 14.696 0.002
-0.013 -0.017 -0.000 0.001 7.889 -0.001 0.002 14.717
total augmentation occupancy for first ion, spin component: 1
9.168 -4.681 0.868 2.885 0.386 -0.338 -1.042 -0.131
-4.681 2.794 -0.690 -2.117 -0.184 0.241 0.666 0.052
0.868 -0.690 3.182 0.942 2.014 -0.954 -0.286 -0.741
2.885 -2.117 0.942 4.100 -0.503 -0.293 -1.114 0.169
0.386 -0.184 2.014 -0.503 5.106 -0.743 0.163 -1.679
-0.338 0.241 -0.954 -0.293 -0.743 0.301 0.091 0.273
-1.042 0.666 -0.286 -1.114 0.163 0.091 0.335 -0.053
-0.131 0.052 -0.741 0.169 -1.679 0.273 -0.053 0.571
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4292.87281 -3985.63542 -3637.29157 503.60852 -280.54936 294.19314
Hartree 2597.38172 2624.67950 2870.75192 83.53783 -184.49541 113.79304
E(xc) -1641.46630 -1640.57038 -1641.15847 0.67986 -0.35745 0.55667
Local -3581.65985 -3844.59908 -4449.29468 -540.42231 460.12176 -384.74578
n-local -107.76277 -101.55853 -95.64560 14.60511 -0.69803 0.06785
augment 91.26858 88.10776 86.05527 -3.80246 -0.37948 -0.93541
Kinetic 6460.03309 6386.40482 6393.54975 -69.87663 9.14469 -29.43006
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.2993355 4.2063308 4.3442889 -11.6700667 2.7867112 -6.5005609
in kB 3.5126251 6.4258841 6.6366384 -17.8280070 4.2571742 -9.9307098
external PRESSURE = 5.5250492 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.210E+02 0.343E+02 0.301E+02 -.238E+02 -.374E+02 -.334E+02 0.281E+01 0.301E+01 0.338E+01 -.294E-03 0.557E-03 0.251E-03
0.157E+02 -.518E+02 -.576E+02 -.162E+02 0.570E+02 0.632E+02 0.356E+00 -.502E+01 -.531E+01 0.140E-03 -.331E-04 0.157E-03
0.311E+02 0.294E+02 0.573E+02 -.338E+02 -.335E+02 -.618E+02 0.270E+01 0.390E+01 0.444E+01 -.115E-02 0.839E-03 -.270E-03
-----------------------------------------------------------------------------------------------
0.546E+02 -.986E+02 -.456E+02 -.995E-13 0.469E-12 -.249E-12 -.547E+02 0.986E+02 0.457E+02 0.303E-01 -.821E-02 -.738E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.14534 6.52753 8.54378 -0.166862 -0.265606 0.111751
7.99603 5.42888 8.33045 0.075556 0.037448 0.006933
3.58380 4.66300 0.17815 -0.449371 -0.478893 -0.382380
2.12579 8.23710 2.71499 0.080418 -0.029102 0.005040
6.94752 8.41894 0.24639 -0.065956 0.021366 0.047890
6.28602 5.45700 6.79782 -0.079179 0.025618 0.027555
2.18536 1.18240 5.08836 -0.105853 -0.471768 -0.070592
5.39523 4.55928 2.73957 -0.345143 -0.183419 0.911372
5.47818 1.11488 9.41795 0.009728 -0.161213 0.058163
0.16142 4.96089 5.45650 -0.034013 0.016502 0.441074
4.42462 0.06678 6.90458 -0.102607 0.039581 0.008429
2.21188 2.50301 9.85515 0.235386 0.107457 -0.211187
10.10874 1.13470 8.93694 -0.111922 -0.033859 -0.073878
8.58937 8.92595 4.21634 0.077824 0.215335 0.192039
6.09321 1.68215 2.11716 -0.061166 -0.160232 -0.118690
9.96067 7.10016 0.75408 0.019312 0.029235 -0.183858
8.81074 3.45175 7.34229 -0.074831 0.000547 0.166018
6.12933 2.56182 6.97696 0.023686 0.050304 0.025333
1.49649 2.04415 2.41623 -0.117961 -0.102879 -0.199295
5.88449 8.18735 5.42891 0.008857 0.040590 0.010825
0.25645 9.49519 6.52638 0.014527 -0.031381 0.009606
5.05186 8.93163 2.56458 -0.014356 0.133963 -0.035839
0.26858 6.93121 7.83717 0.057131 -0.015811 0.043550
8.29302 5.98643 3.26249 0.223309 0.041571 0.012039
9.31798 1.31719 1.83605 -0.137856 -0.105974 -0.070583
6.20254 7.46539 9.28571 -0.223306 0.020520 0.075728
3.85397 6.04494 9.43678 -0.087182 -0.361856 0.074521
4.95158 4.64380 1.14622 -0.817222 -0.019545 -0.603502
2.05275 0.86591 3.47366 0.028131 0.154346 -0.183927
2.42858 1.68085 1.09657 -0.017988 -0.103862 0.145356
3.60685 3.27823 9.37503 0.043504 0.234186 0.098588
5.54813 4.01318 6.51085 0.076296 0.008940 0.078362
6.03226 8.09291 1.57366 -0.014321 0.097622 0.087619
6.23248 6.59718 5.60866 -0.072480 0.053664 0.053692
4.25457 0.42761 8.50743 -0.035909 -0.021719 -0.067294
5.18029 1.65798 0.75237 -0.118560 0.061133 -0.005583
8.14746 7.59984 3.40179 -0.054313 -0.014149 -0.052191
6.03762 2.42213 8.59202 0.170740 -0.065883 0.077014
5.34230 1.31148 6.30725 0.027680 -0.037313 -0.011857
0.49862 6.66826 9.45395 -0.018416 -0.080700 -0.042450
1.56393 1.44661 8.79421 -0.150625 -0.221033 -0.227905
8.79179 6.85746 7.69469 -0.000114 -0.030306 -0.051768
1.03501 7.93280 1.49917 -0.002567 0.011776 0.022862
7.69222 2.48844 6.55383 0.130431 -0.154810 -0.014861
9.34064 2.54987 8.62150 0.023174 0.040721 0.035143
6.84168 5.28845 3.03902 -0.272939 -0.183760 -0.338570
4.96335 8.28257 4.07316 0.000931 0.110145 0.013602
5.03866 8.67491 6.79057 -0.041589 0.091991 0.018030
9.81219 8.59024 5.27373 -0.007659 -0.035612 -0.059918
3.52653 8.84615 1.96019 0.093758 -0.025403 0.084691
5.79682 0.21791 2.79991 -0.017101 0.112533 -0.040802
0.80528 5.79418 6.74012 0.009442 0.017555 -0.146747
9.96662 3.51183 6.17105 -0.106199 0.047520 0.051757
8.97074 5.49244 4.69278 0.232589 -0.129794 -0.029290
2.72183 2.71835 5.16493 0.427957 0.030307 0.324394
9.81025 0.72565 0.35480 -0.115042 -0.098669 -0.022499
6.81691 10.04836 9.55398 0.028062 -0.047787 0.028115
9.31415 0.15029 3.24242 -0.002485 -0.075516 0.013034
1.26096 3.98021 0.09283 0.844239 0.239867 -0.009496
9.30816 10.02215 7.87784 0.015279 0.012212 -0.035386
4.03772 5.49958 3.63765 0.025105 0.088378 -0.097601
7.19909 9.41585 5.28866 0.035658 -0.014156 0.043143
9.34891 5.65366 1.77857 0.181063 0.015416 -0.158104
8.64391 8.19714 0.47388 -0.134084 -0.049509 0.005316
3.20177 10.13518 5.74104 0.069757 0.037343 0.052349
1.34803 4.58861 4.29503 -0.514816 0.223511 -0.271728
1.20972 8.32916 7.37875 0.012862 0.023223 -0.018156
5.54210 2.87846 3.18570 -0.258280 0.351102 0.038307
7.75265 2.02822 1.63508 -0.064492 0.030452 0.024644
0.76856 0.87608 5.93398 -0.191589 0.031505 0.033090
3.68364 4.96221 4.93369 0.225670 -0.403521 -0.148675
2.57427 4.03386 4.80877 0.269703 0.146060 0.516988
9.05596 9.14059 0.39019 0.019000 -0.061055 -0.048814
3.18250 9.24234 5.23521 -0.057591 0.166144 -0.021161
1.99872 7.97002 6.83399 0.045979 0.025675 0.025402
5.05469 2.52051 4.01488 0.022798 0.357351 -0.116414
7.73724 2.70038 0.85621 -0.027904 0.010372 -0.000607
0.09895 1.64632 6.00073 -0.028301 -0.007495 0.006137
6.99987 9.70793 8.52576 -0.006508 -0.001439 -0.014375
9.35589 0.89693 4.06861 0.006470 -0.028826 -0.062183
0.90208 4.56577 9.40590 0.345128 0.184879 -0.038348
8.44300 0.41459 7.49576 0.028643 0.007448 0.008082
4.47942 6.48285 3.78228 0.004504 0.055674 -0.073744
7.57007 9.58279 6.29948 0.108674 0.072774 0.044403
0.05914 5.07547 2.10821 0.095008 0.019010 -0.044561
7.68012 0.49989 9.83436 -0.017691 -0.013700 -0.020475
0.20077 9.95575 3.23472 -0.001333 -0.021607 -0.036538
0.36980 3.80460 0.72525 0.719596 0.518214 0.342950
8.95896 9.16098 8.45487 0.040784 0.037936 -0.010203
3.11621 5.69608 3.02841 0.249229 -0.186289 -0.256909
6.70879 0.17124 4.94850 0.011767 0.012037 -0.002855
8.76985 5.02169 1.08268 0.023731 -0.012154 0.004098
3.62240 5.66526 5.65521 -0.154781 0.223443 0.302623
0.90249 3.94548 3.61591 -0.018612 -0.194897 -0.075858
-----------------------------------------------------------------------------------
total drift: -0.037585 -0.002780 0.019634
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -627.5700141042 eV
energy without entropy= -627.5149313502 energy(sigma->0) = -627.55165319
d Force = 0.2795169E+00[ 0.166E+00, 0.393E+00] d Energy = 0.2798836E+00-0.367E-03
d Force =-0.1491034E+02[-0.151E+02,-0.147E+02] d Ewald =-0.1491086E+02 0.512E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.279884 1 .order -0.279517 -0.393404 -0.165629
(g-gl).g = 0.796E+00 g.g = 0.783E+00 gl.gl = 0.887E+00
g(Force) = 0.783E+00 g(Stress)= 0.000E+00 ortho = 0.574E-03
gamma = 0.89732
trial = 0.50225
opt step = 0.86747 (harmonic = 0.86747) maximal distance =0.06902876
next E = -627.629867 (d E = -0.33974)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) :-0.1613713E-01 (-0.2824489E+01)
number of electron 378.9999990 magnetization
augmentation part 18.6752824 magnetization
free energy = -0.627586154574E+03 energy without entropy= -0.627530969284E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 2) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) :-0.5109217E-01 (-0.6264958E-01)
number of electron 378.9999990 magnetization
augmentation part 18.6753112 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8542
0.8542
free energy = -0.627637246743E+03 energy without entropy= -0.627582084877E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 3) ---------------------------------------
eigenvalue-minimisations : 4608
total energy-change (2. order) : 0.6320304E-02 (-0.1367975E-02)
number of electron 378.9999990 magnetization
augmentation part 18.6728261 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3827
1.0631 1.7024
free energy = -0.627630926439E+03 energy without entropy= -0.627575776450E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 4) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) : 0.2320581E-02 (-0.1390929E-02)
number of electron 378.9999990 magnetization
augmentation part 18.6725731 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2431
1.8730 1.0178 0.8385
free energy = -0.627628605857E+03 energy without entropy= -0.627573464244E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 5) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) :-0.6411462E-04 (-0.3147894E-03)
number of electron 378.9999990 magnetization
augmentation part 18.6721135 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2492
2.1601 1.0269 1.0269 0.7830
free energy = -0.627628669972E+03 energy without entropy= -0.627573531127E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 6) ---------------------------------------
eigenvalue-minimisations : 4496
total energy-change (2. order) : 0.9451676E-05 (-0.1138247E-03)
number of electron 378.9999990 magnetization
augmentation part 18.6718897 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2317
2.2716 0.9898 0.9898 0.9536 0.9536
free energy = -0.627628660520E+03 energy without entropy= -0.627573522425E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 7) ---------------------------------------
eigenvalue-minimisations : 4504
total energy-change (2. order) : 0.1497766E-04 (-0.1084428E-04)
number of electron 378.9999990 magnetization
augmentation part 18.6720424 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3099
2.4916 0.9920 0.9920 1.4486 1.1911 0.7443
free energy = -0.627628645543E+03 energy without entropy= -0.627573506928E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 8) ---------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) : 0.5852948E-05 (-0.5533344E-05)
number of electron 378.9999990 magnetization
augmentation part 18.6720424 magnetization
free energy = -0.627628639690E+03 energy without entropy= -0.627573500821E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -87.0430 2 -84.9098 3 -87.4201 4 -85.9667 5 -86.4780
6 -86.4798 7 -86.3339 8 -86.3189 9 -86.4844 10 -86.6900
11 -87.0615 12 -86.1592 13 -86.5270 14 -85.8563 15 -86.5649
16 -86.4375 17 -86.2130 18 -86.7800 19 -85.9506 20 -86.7378
21 -85.8228 22 -87.0243 23 -86.5900 24 -86.5998 25 -86.2505
26 -73.1254 27 -73.3263 28 -73.0434 29 -72.7088 30 -72.5010
31 -72.5624 32 -72.9590 33 -72.6838 34 -73.1722 35 -72.9190
36 -72.5170 37 -72.6612 38 -72.6496 39 -73.0423 40 -72.3953
41 -72.6625 42 -72.1015 43 -72.6101 44 -72.6337 45 -72.5602
46 -72.6582 47 -73.0050 48 -73.1797 49 -72.1755 50 -72.5539
51 -72.8976 52 -72.6577 53 -72.5423 54 -72.8292 55 -73.1461
56 -72.9642 57 -50.0233 58 -50.1941 59 -50.4706 60 -49.9439
61 -50.5956 62 -49.8719 63 -50.1814 64 -64.8284 65 -65.0589
66 -64.7952 67 -64.6911 68 -64.7727 69 -65.2541 70 -64.6422
71 -64.5764 72 -29.9270 73 -35.6970 74 -36.0778 75 -35.7085
76 -35.6351 77 -36.0485 78 -35.5869 79 -34.5200 80 -34.4897
81 -33.9685 82 -34.4168 83 -34.0146 84 -34.4038 85 -34.3734
86 -34.3873 87 -34.4000 88 -34.2650 89 -34.2373 90 -33.6136
91 -34.2129 92 -34.2291 93 -35.7365 94 -35.7076
E-fermi : 4.2312 XC(G=0): -9.0659 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.3105 2.00000
2 -17.9997 2.00000
3 -17.8410 2.00000
4 -17.7630 2.00000
5 -17.6963 2.00000
6 -17.6445 2.00000
7 -17.6219 2.00000
8 -17.4893 2.00000
9 -17.4342 2.00000
10 -17.2968 2.00000
11 -17.1761 2.00000
12 -17.1080 2.00000
13 -17.0464 2.00000
14 -16.9120 2.00000
15 -16.8832 2.00000
16 -16.8595 2.00000
17 -16.8190 2.00000
18 -16.7727 2.00000
19 -16.7195 2.00000
20 -16.6757 2.00000
21 -16.6333 2.00000
22 -16.5423 2.00000
23 -16.4900 2.00000
24 -16.4086 2.00000
25 -16.3779 2.00000
26 -16.3549 2.00000
27 -16.3024 2.00000
28 -16.2715 2.00000
29 -16.2424 2.00000
30 -16.1216 2.00000
31 -15.7889 2.00000
32 -14.0646 2.00000
33 -13.5339 2.00000
34 -13.2667 2.00000
35 -13.1092 2.00000
36 -12.9904 2.00000
37 -12.8859 2.00000
38 -12.6635 2.00000
39 -12.6319 2.00000
40 -10.0257 2.00000
41 -9.9813 2.00000
42 -9.5831 2.00000
43 -9.4752 2.00000
44 -9.2311 2.00000
45 -8.7800 2.00000
46 -8.3707 2.00000
47 -7.6669 2.00000
48 -7.2651 2.00000
49 -7.0479 2.00000
50 -6.9445 2.00000
51 -6.9007 2.00000
52 -6.7237 2.00000
53 -6.6178 2.00000
54 -6.5413 2.00000
55 -6.4109 2.00000
56 -6.2569 2.00000
57 -6.2113 2.00000
58 -5.9500 2.00000
59 -5.7839 2.00000
60 -5.6192 2.00000
61 -5.4387 2.00000
62 -5.3288 2.00000
63 -5.2783 2.00000
64 -5.1277 2.00000
65 -4.8969 2.00000
66 -4.8680 2.00000
67 -4.8068 2.00000
68 -4.7312 2.00000
69 -4.5977 2.00000
70 -4.5691 2.00000
71 -4.4831 2.00000
72 -4.4026 2.00000
73 -4.3905 2.00000
74 -4.2495 2.00000
75 -4.1208 2.00000
76 -4.0992 2.00000
77 -4.0011 2.00000
78 -3.9866 2.00000
79 -3.8560 2.00000
80 -3.8008 2.00000
81 -3.7526 2.00000
82 -3.7269 2.00000
83 -3.6337 2.00000
84 -3.6041 2.00000
85 -3.4941 2.00000
86 -3.4613 2.00000
87 -3.4112 2.00000
88 -3.3779 2.00000
89 -3.3043 2.00000
90 -3.2834 2.00000
91 -3.1844 2.00000
92 -3.1010 2.00000
93 -3.0726 2.00000
94 -3.0059 2.00000
95 -2.9069 2.00000
96 -2.8533 2.00000
97 -2.8098 2.00000
98 -2.7596 2.00000
99 -2.6612 2.00000
100 -2.6156 2.00000
101 -2.5942 2.00000
102 -2.5296 2.00000
103 -2.4719 2.00000
104 -2.4256 2.00000
105 -2.3453 2.00000
106 -2.2932 2.00000
107 -2.2312 2.00000
108 -2.1661 2.00000
109 -2.1181 2.00000
110 -2.0850 2.00000
111 -2.0198 2.00000
112 -1.9502 2.00000
113 -1.8739 2.00000
114 -1.8083 2.00000
115 -1.7922 2.00000
116 -1.7132 2.00000
117 -1.7072 2.00000
118 -1.6307 2.00000
119 -1.5766 2.00000
120 -1.5411 2.00000
121 -1.5214 2.00000
122 -1.4262 2.00000
123 -1.4208 2.00000
124 -1.3555 2.00000
125 -1.3266 2.00000
126 -1.2643 2.00000
127 -1.2464 2.00000
128 -1.1505 2.00000
129 -1.1203 2.00000
130 -1.0787 2.00000
131 -1.0208 2.00000
132 -1.0048 2.00000
133 -0.9703 2.00000
134 -0.9547 2.00000
135 -0.8583 2.00000
136 -0.8178 2.00000
137 -0.7795 2.00000
138 -0.7283 2.00000
139 -0.6904 2.00000
140 -0.6392 2.00000
141 -0.6344 2.00000
142 -0.6008 2.00000
143 -0.5355 2.00000
144 -0.4858 2.00000
145 -0.4654 2.00000
146 -0.4553 2.00000
147 -0.4173 2.00000
148 -0.3747 2.00000
149 -0.3588 2.00000
150 -0.3334 2.00000
151 -0.2905 2.00000
152 -0.2149 2.00000
153 -0.1724 2.00000
154 -0.1226 2.00000
155 -0.0680 2.00000
156 -0.0240 2.00000
157 0.0015 2.00000
158 0.0180 2.00000
159 0.0559 2.00000
160 0.1406 2.00000
161 0.1857 2.00000
162 0.1933 2.00000
163 0.2878 2.00000
164 0.3075 2.00000
165 0.3911 2.00000
166 0.4248 2.00000
167 0.4770 2.00000
168 0.4888 2.00000
169 0.5276 2.00000
170 0.6734 2.00000
171 0.7092 2.00000
172 0.7668 2.00000
173 0.7927 2.00000
174 0.8180 2.00000
175 0.9386 2.00000
176 1.0385 2.00000
177 1.0784 2.00000
178 1.2285 2.00000
179 1.3529 2.00000
180 1.5408 2.00000
181 1.6010 2.00000
182 1.6323 2.00000
183 1.7455 2.00000
184 1.8355 2.00000
185 1.8929 2.00000
186 2.4262 2.00000
187 2.5027 2.00000
188 3.2227 2.00000
189 3.4708 2.00000
190 4.2354 0.96445
191 5.1638 -0.00000
192 5.5192 -0.00000
193 6.1217 -0.00000
194 6.1989 -0.00000
195 6.7410 -0.00000
196 6.8253 -0.00000
197 7.0364 -0.00000
198 7.1015 -0.00000
199 7.4185 -0.00000
200 7.4484 -0.00000
201 7.5832 -0.00000
202 7.9240 -0.00000
203 8.0368 -0.00000
204 8.1022 -0.00000
205 8.1733 -0.00000
206 8.2091 -0.00000
207 8.3142 -0.00000
208 8.3711 -0.00000
209 8.4918 -0.00000
210 8.5443 -0.00000
211 8.6599 -0.00000
212 8.7919 -0.00000
213 8.8014 -0.00000
214 8.8485 -0.00000
215 8.9343 -0.00000
216 9.0302 -0.00000
217 9.0456 -0.00000
218 9.0997 -0.00000
219 9.1667 -0.00000
220 9.1914 -0.00000
221 9.2815 -0.00000
222 9.3600 -0.00000
223 9.3894 -0.00000
224 9.4764 -0.00000
225 9.5369 -0.00000
226 9.5949 0.00000
227 9.6845 0.00000
228 9.7508 0.00000
229 9.8567 0.00000
230 9.8944 0.00000
231 9.9459 0.00000
232 10.0201 0.00000
233 10.0377 0.00000
234 10.1235 0.00000
235 10.1889 0.00000
236 10.1992 0.00000
237 10.2242 0.00000
238 10.3861 0.00000
239 10.3981 0.00000
240 10.4170 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.3048 2.00000
2 -18.0001 2.00000
3 -17.8529 2.00000
4 -17.7882 2.00000
5 -17.6904 2.00000
6 -17.6401 2.00000
7 -17.6044 2.00000
8 -17.4769 2.00000
9 -17.4187 2.00000
10 -17.3260 2.00000
11 -17.1748 2.00000
12 -17.1164 2.00000
13 -17.0207 2.00000
14 -16.9175 2.00000
15 -16.8887 2.00000
16 -16.8614 2.00000
17 -16.8176 2.00000
18 -16.7837 2.00000
19 -16.7102 2.00000
20 -16.6685 2.00000
21 -16.5991 2.00000
22 -16.5694 2.00000
23 -16.5257 2.00000
24 -16.3923 2.00000
25 -16.3888 2.00000
26 -16.3482 2.00000
27 -16.2973 2.00000
28 -16.2707 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.827 26.269 0.011 0.016 -0.006 0.020 0.031 -0.011
26.269 36.659 0.015 0.023 -0.008 0.028 0.044 -0.016
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0.016 0.023 -0.002 4.225 0.001 -0.004 7.876 0.001
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0.031 0.044 -0.004 7.876 0.001 -0.007 14.694 0.002
-0.011 -0.016 -0.001 0.001 7.887 -0.002 0.002 14.714
total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4280.90415 -3993.40470 -3630.42833 490.04722 -270.99385 294.66650
Hartree 2605.55596 2621.44177 2875.50780 75.93634 -180.89840 110.44331
E(xc) -1641.76726 -1640.89465 -1641.41229 0.67275 -0.35529 0.54731
Local -3602.00392 -3834.05858 -4460.07485 -520.22797 448.04041 -380.93507
n-local -107.61287 -102.05031 -96.06361 14.36488 -0.57546 0.27177
augment 91.30584 88.23243 86.11935 -3.79585 -0.41119 -0.95366
Kinetic 6461.03040 6389.45194 6393.61431 -69.23598 8.63750 -29.66197
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.9816658 6.0955629 4.6400521 -12.2386076 3.4437110 -5.6218092
in kB 4.5550005 9.3120066 7.0884670 -18.6965498 5.2608529 -8.5882675
external PRESSURE = 6.9851580 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.380E+02 -.346E+02 0.761E+01 -.424E+02 0.399E+02 -.718E+01 0.446E+01 -.538E+01 -.437E+00 -.860E-03 0.591E-03 0.175E-03
-.864E+01 0.172E+02 0.396E+02 0.954E+01 -.188E+02 -.446E+02 -.917E+00 0.167E+01 0.500E+01 0.854E-03 -.516E-03 -.668E-04
0.686E+01 -.424E+02 -.222E+02 -.663E+01 0.457E+02 0.259E+02 -.234E+00 -.339E+01 -.382E+01 -.368E-03 0.813E-04 0.147E-03
0.105E+02 -.212E+02 0.243E+02 -.120E+02 0.243E+02 -.284E+02 0.198E+01 -.302E+01 0.422E+01 -.106E-02 0.967E-03 -.845E-04
0.318E+02 -.121E+02 0.169E+02 -.360E+02 0.149E+02 -.188E+02 0.428E+01 -.279E+01 0.190E+01 0.207E-03 0.530E-04 -.109E-03
0.437E+01 -.284E+02 0.367E+01 -.195E+01 0.340E+02 -.292E+01 -.233E+01 -.533E+01 -.807E+00 0.824E-03 -.109E-02 -.324E-03
-.151E+02 -.808E+01 -.379E+02 0.171E+02 0.899E+01 0.429E+02 -.187E+01 -.828E+00 -.507E+01 0.626E-03 -.502E-03 -.973E-04
-.374E+02 0.273E+02 -.797E+01 0.420E+02 -.301E+02 0.956E+01 -.439E+01 0.283E+01 -.161E+01 -.112E-02 0.826E-03 0.948E-04
-.290E+02 -.219E+02 -.105E+02 0.332E+02 0.250E+02 0.119E+02 -.430E+01 -.307E+01 -.142E+01 0.544E-03 -.160E-03 -.106E-03
-.350E+02 0.166E+02 0.760E+01 0.400E+02 -.183E+02 -.759E+01 -.502E+01 0.167E+01 -.482E-01 -.104E-02 -.664E-03 -.815E-04
0.356E+02 -.416E+01 -.300E+02 -.392E+02 0.384E+01 0.333E+02 0.438E+01 0.792E+00 -.291E+01 -.108E-02 0.145E-02 0.560E-03
0.105E+02 0.316E+02 -.185E+02 -.123E+02 -.359E+02 0.213E+02 0.181E+01 0.437E+01 -.288E+01 -.399E-04 -.901E-03 0.961E-04
0.460E+02 -.163E+02 0.357E+02 -.500E+02 0.170E+02 -.385E+02 0.419E+01 -.959E+00 0.262E+01 -.389E-03 -.391E-03 -.408E-03
0.349E+01 -.450E+02 0.163E+02 -.596E+01 0.497E+02 -.180E+02 0.248E+01 -.471E+01 0.173E+01 0.108E-02 -.291E-03 0.358E-03
0.210E+02 0.344E+02 0.300E+02 -.238E+02 -.374E+02 -.333E+02 0.279E+01 0.300E+01 0.337E+01 -.437E-03 0.696E-03 0.226E-03
0.153E+02 -.523E+02 -.589E+02 -.159E+02 0.584E+02 0.655E+02 0.385E+00 -.525E+01 -.573E+01 0.194E-03 -.574E-03 -.282E-03
0.315E+02 0.286E+02 0.587E+02 -.344E+02 -.328E+02 -.636E+02 0.278E+01 0.384E+01 0.463E+01 -.139E-02 0.848E-03 -.344E-03
-----------------------------------------------------------------------------------------------
0.549E+02 -.968E+02 -.444E+02 -.426E-13 0.171E-12 -.128E-12 -.549E+02 0.968E+02 0.444E+02 0.248E-01 -.649E-02 -.270E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.14468 6.51822 8.54183 -0.313624 -0.192650 0.483722
7.99545 5.43266 8.33061 0.102980 0.018314 0.028950
3.57067 4.64719 0.18880 -0.800139 -0.278933 -0.926913
2.12518 8.23476 2.71596 0.167284 0.002188 0.029411
6.94924 8.41642 0.24350 -0.181243 0.108883 0.218654
6.28807 5.45753 6.80243 -0.132307 0.031903 -0.127722
2.18176 1.18175 5.09096 -0.057471 -0.474612 -0.328726
5.39810 4.56888 2.72876 -0.476983 -0.427592 1.202549
5.47733 1.11285 9.41597 0.020906 -0.171747 0.277938
0.15684 4.96025 5.45577 0.278136 -0.067779 0.529104
4.42216 0.06884 6.90360 -0.108782 -0.014158 0.004532
2.22133 2.49948 9.85021 0.116637 0.066714 -0.160508
10.11069 1.13631 8.93316 -0.188328 -0.105471 0.036070
8.58844 8.92100 4.21419 0.172694 0.598862 0.395816
6.08387 1.68909 2.11948 0.061880 -0.185794 -0.159226
9.95979 7.09768 0.75595 0.135089 0.162694 -0.303802
8.80726 3.45242 7.34337 0.001302 -0.042193 0.221221
6.13478 2.55632 6.98029 -0.068303 0.019493 0.012515
1.48487 2.03511 2.40429 -0.089268 -0.019887 -0.103101
5.88719 8.18890 5.43273 -0.060121 0.177420 -0.077752
0.25670 9.49657 6.52613 -0.002782 -0.093220 0.002705
5.05400 8.93826 2.56441 -0.096836 0.088015 -0.043713
0.27131 6.92732 7.83446 0.106292 0.030366 0.029885
8.30693 5.99253 3.26025 -0.278949 -0.164441 0.057795
9.30845 1.30866 1.83139 -0.083418 -0.052749 -0.043100
6.19427 7.47089 9.29165 -0.392685 -0.234436 -0.156313
3.84658 6.02929 9.43869 0.108635 -0.290513 -0.054892
4.91320 4.64043 1.15165 -0.377619 -0.039315 -0.427561
2.06080 0.87647 3.47059 -0.037750 0.089741 -0.101878
2.43121 1.67720 1.09456 -0.010266 -0.073247 0.041762
3.60834 3.27512 9.36000 0.087963 0.205542 0.201009
5.55588 4.00928 6.52030 0.047083 0.080766 0.034066
6.03119 8.09363 1.57558 0.072639 0.126811 0.026845
6.22815 6.60106 5.61148 -0.016759 -0.112402 0.112478
4.25539 0.42721 8.50741 -0.089517 -0.027180 -0.092115
5.17878 1.65809 0.75377 -0.162899 0.041002 -0.201422
8.14494 7.60378 3.40421 -0.074517 -0.350216 -0.206448
6.04005 2.41900 8.59617 0.222965 -0.022850 -0.016437
5.34123 1.30944 6.30650 0.119602 0.076378 0.023992
0.49699 6.66566 9.45222 -0.036090 -0.076415 0.039865
1.56294 1.44528 8.79671 -0.106088 -0.238755 -0.305490
8.79549 6.85594 7.69334 -0.053455 -0.029248 -0.063981
1.03569 7.93549 1.49996 -0.125271 -0.073762 -0.058479
7.69581 2.48382 6.55273 0.117334 -0.163181 -0.002679
9.34005 2.54882 8.62339 -0.012091 0.143024 -0.026414
6.84353 5.28462 3.03284 0.120321 0.051038 -0.331814
4.96852 8.29830 4.07540 -0.028292 -0.005759 0.049168
5.03767 8.67799 6.79068 -0.056500 0.092121 0.030549
9.81213 8.59069 5.27287 0.004671 -0.054189 -0.048073
3.52549 8.84458 1.96007 0.143734 -0.011005 0.127973
5.79823 0.22456 2.79904 -0.039049 0.055013 -0.013114
0.80679 5.79418 6.73215 -0.004114 0.100043 -0.026007
9.96368 3.51553 6.17321 -0.176852 -0.028108 0.124732
8.97339 5.48725 4.69275 0.063952 0.005467 -0.218587
2.71666 2.71106 5.17112 0.614302 0.122466 0.372115
9.80876 0.72261 0.35149 -0.138511 -0.106280 -0.050474
6.81685 10.04709 9.55467 0.045248 -0.037369 0.022220
9.31447 0.14919 3.24326 -0.022423 -0.111837 0.023824
1.28385 3.98747 0.09194 0.815220 0.377939 -0.094871
9.30893 10.02308 7.87794 0.000955 0.000625 -0.070819
4.03784 5.49094 3.63242 -0.054039 0.163357 0.218000
7.20240 9.41858 5.28893 0.021322 -0.087820 0.085465
9.34936 5.65351 1.77869 0.222125 -0.012818 -0.265443
8.64384 8.19603 0.47415 -0.119853 -0.160706 0.028088
3.20091 10.14247 5.73747 0.146355 -0.031152 0.188255
1.35449 4.57065 4.31393 -0.821257 0.526756 -0.455169
1.20977 8.32870 7.37915 0.007822 0.025301 -0.033179
5.52969 2.88626 3.17934 -0.252084 0.328361 0.125973
7.74703 2.02896 1.63708 -0.044324 0.073029 -0.032053
0.76897 0.87724 5.93276 -0.397579 0.046512 0.117966
3.67683 4.97913 4.94283 0.119509 -1.444796 -1.017795
2.57537 4.02076 4.81282 0.657687 0.494468 0.710244
9.05554 9.13749 0.38924 0.053033 0.007710 -0.060626
3.18045 9.25054 5.23563 -0.053385 0.062914 -0.073879
2.00012 7.97047 6.83549 0.045820 0.030285 0.022495
5.05170 2.52789 4.01684 0.063554 0.421769 -0.199980
7.73655 2.70141 0.85599 -0.034659 -0.040261 0.054943
0.09678 1.64790 6.00113 0.026705 -0.065447 -0.007804
6.99975 9.70807 8.52589 -0.007919 -0.003242 -0.017907
9.35679 0.89771 4.06878 -0.004675 -0.053601 -0.091522
0.91201 4.57633 9.40303 0.455675 0.039257 0.127489
8.44313 0.41502 7.49568 0.040183 0.001490 0.012396
4.47507 6.47131 3.77451 0.094484 0.278606 -0.064081
7.57217 9.58430 6.30066 0.121205 0.082731 0.025029
0.06190 5.07892 2.10422 0.127494 -0.018864 -0.019186
7.67996 0.49948 9.83373 -0.024910 -0.011360 -0.020915
0.20112 9.95415 3.23365 -0.000841 -0.013814 -0.040919
0.39886 3.82610 0.73679 0.745909 0.481231 0.321665
8.95956 9.16160 8.45472 0.051309 0.047213 -0.011572
3.12557 5.69431 3.01289 0.176126 -0.230182 -0.204621
6.70880 0.17140 4.94873 0.009981 0.025526 -0.011784
8.77008 5.02027 1.08093 0.044401 0.026177 0.061181
3.61781 5.66012 5.66003 -0.182184 0.871132 0.814864
0.90592 3.95230 3.62285 -0.081513 -0.355298 -0.204653
-----------------------------------------------------------------------------------
total drift: -0.000737 -0.007712 -0.006660
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -627.6286396898 eV
energy without entropy= -627.5735008206 energy(sigma->0) = -627.61026007
d Force = 0.5870909E-01[-0.302E-02, 0.120E+00] d Energy = 0.5862559E-01 0.835E-04
d Force =-0.1106265E+02[-0.112E+02,-0.110E+02] d Ewald =-0.1106265E+02-0.183E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) :-0.1626214E+00 (-0.3327674E+01)
number of electron 379.0000073 magnetization
augmentation part 18.6816894 magnetization
free energy = -0.627791266986E+03 energy without entropy= -0.627736123182E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 2) ---------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) :-0.6158748E-01 (-0.7548395E-01)
number of electron 379.0000073 magnetization
augmentation part 18.6819991 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8490
0.8490
free energy = -0.627852854463E+03 energy without entropy= -0.627797710311E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 3) ---------------------------------------
eigenvalue-minimisations : 4600
total energy-change (2. order) : 0.6754797E-02 (-0.1673347E-02)
number of electron 379.0000073 magnetization
augmentation part 18.6797946 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3359
1.1086 1.5632
free energy = -0.627846099666E+03 energy without entropy= -0.627790952715E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 4) ---------------------------------------
eigenvalue-minimisations : 4448
total energy-change (2. order) : 0.2143935E-02 (-0.1377751E-02)
number of electron 379.0000073 magnetization
augmentation part 18.6787728 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2691
1.8613 1.0406 0.9054
free energy = -0.627843955731E+03 energy without entropy= -0.627788813302E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 5) ---------------------------------------
eigenvalue-minimisations : 4440
total energy-change (2. order) :-0.1133127E-03 (-0.2927912E-03)
number of electron 379.0000073 magnetization
augmentation part 18.6790463 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3153
2.2846 1.0783 1.0783 0.8200
free energy = -0.627844069044E+03 energy without entropy= -0.627788928025E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 6) ---------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) :-0.4016324E-04 (-0.1006852E-03)
number of electron 379.0000073 magnetization
augmentation part 18.6788935 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2592
2.2815 0.9845 0.9845 1.0228 1.0228
free energy = -0.627844109207E+03 energy without entropy= -0.627788969070E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 7) ---------------------------------------
eigenvalue-minimisations : 4408
total energy-change (2. order) : 0.1929122E-04 (-0.1191083E-04)
number of electron 379.0000073 magnetization
augmentation part 18.6790576 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3254
2.5309 1.0156 1.0156 1.3145 1.3145 0.7612
free energy = -0.627844089916E+03 energy without entropy= -0.627788949489E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 8) ---------------------------------------
eigenvalue-minimisations : 4368
total energy-change (2. order) :-0.4051071E-06 (-0.5251880E-05)
number of electron 379.0000073 magnetization
augmentation part 18.6790576 magnetization
free energy = -0.627844090321E+03 energy without entropy= -0.627788950040E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -87.0141 2 -84.9013 3 -87.3237 4 -85.9866 5 -86.4807
6 -86.4673 7 -86.3346 8 -86.3130 9 -86.4960 10 -86.6194
11 -87.0539 12 -86.1924 13 -86.5270 14 -85.8647 15 -86.5898
16 -86.4407 17 -86.1981 18 -86.7739 19 -85.9388 20 -86.7317
21 -85.8473 22 -87.0352 23 -86.6222 24 -86.5930 25 -86.2678
26 -73.0957 27 -73.2436 28 -72.9551 29 -72.7253 30 -72.5046
31 -72.5720 32 -72.9564 33 -72.6787 34 -73.1659 35 -72.9294
36 -72.5409 37 -72.6485 38 -72.6407 39 -73.0326 40 -72.4225
41 -72.6718 42 -72.1113 43 -72.6169 44 -72.6205 45 -72.5630
46 -72.6236 47 -72.9893 48 -73.1582 49 -72.2002 50 -72.5730
51 -72.9387 52 -72.6957 53 -72.5222 54 -72.8035 55 -73.0970
56 -72.9767 57 -50.0331 58 -50.2205 59 -50.4478 60 -49.9466
61 -50.6125 62 -49.8795 63 -50.1769 64 -64.8390 65 -65.0842
66 -64.7014 67 -64.7178 68 -64.7849 69 -65.2710 70 -64.6651
71 -64.6172 72 -29.8965 73 -35.6962 74 -36.1235 75 -35.7327
76 -35.6875 77 -36.0621 78 -35.6373 79 -34.5274 80 -34.5141
81 -33.9527 82 -34.4304 83 -34.0585 84 -34.4113 85 -34.3871
86 -34.4056 87 -34.4294 88 -34.2222 89 -34.2461 90 -33.6275
91 -34.2157 92 -34.2285 93 -35.4822 94 -35.6743
E-fermi : 4.2791 XC(G=0): -9.0640 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.3059 2.00000
2 -17.9959 2.00000
3 -17.8320 2.00000
4 -17.7412 2.00000
5 -17.6774 2.00000
6 -17.6348 2.00000
7 -17.6158 2.00000
8 -17.4856 2.00000
9 -17.4149 2.00000
10 -17.2886 2.00000
11 -17.1722 2.00000
12 -17.1189 2.00000
13 -17.0522 2.00000
14 -16.8897 2.00000
15 -16.8622 2.00000
16 -16.8262 2.00000
17 -16.8235 2.00000
18 -16.7711 2.00000
19 -16.7190 2.00000
20 -16.6776 2.00000
21 -16.6403 2.00000
22 -16.5284 2.00000
23 -16.4976 2.00000
24 -16.4010 2.00000
25 -16.3858 2.00000
26 -16.3564 2.00000
27 -16.3055 2.00000
28 -16.2772 2.00000
29 -16.2437 2.00000
30 -16.1404 2.00000
31 -15.8070 2.00000
32 -14.0389 2.00000
33 -13.5778 2.00000
34 -13.2812 2.00000
35 -13.0300 2.00000
36 -12.9966 2.00000
37 -12.9185 2.00000
38 -12.6985 2.00000
39 -12.6676 2.00000
40 -10.0427 2.00000
41 -10.0026 2.00000
42 -9.5880 2.00000
43 -9.4903 2.00000
44 -9.2462 2.00000
45 -8.7977 2.00000
46 -8.4065 2.00000
47 -7.6608 2.00000
48 -7.2575 2.00000
49 -7.0368 2.00000
50 -6.9331 2.00000
51 -6.8847 2.00000
52 -6.7162 2.00000
53 -6.6252 2.00000
54 -6.5465 2.00000
55 -6.4109 2.00000
56 -6.2435 2.00000
57 -6.2069 2.00000
58 -5.9424 2.00000
59 -5.7952 2.00000
60 -5.6214 2.00000
61 -5.4389 2.00000
62 -5.3186 2.00000
63 -5.2840 2.00000
64 -5.1136 2.00000
65 -4.8988 2.00000
66 -4.8668 2.00000
67 -4.8083 2.00000
68 -4.7322 2.00000
69 -4.5961 2.00000
70 -4.5672 2.00000
71 -4.4811 2.00000
72 -4.3983 2.00000
73 -4.3719 2.00000
74 -4.2379 2.00000
75 -4.1296 2.00000
76 -4.1058 2.00000
77 -4.0103 2.00000
78 -3.9967 2.00000
79 -3.8697 2.00000
80 -3.8115 2.00000
81 -3.7584 2.00000
82 -3.7256 2.00000
83 -3.6451 2.00000
84 -3.6179 2.00000
85 -3.5075 2.00000
86 -3.4742 2.00000
87 -3.4073 2.00000
88 -3.3860 2.00000
89 -3.3109 2.00000
90 -3.2789 2.00000
91 -3.1983 2.00000
92 -3.0939 2.00000
93 -3.0777 2.00000
94 -3.0115 2.00000
95 -2.9149 2.00000
96 -2.8664 2.00000
97 -2.8132 2.00000
98 -2.7608 2.00000
99 -2.6634 2.00000
100 -2.6250 2.00000
101 -2.5984 2.00000
102 -2.5467 2.00000
103 -2.4747 2.00000
104 -2.4246 2.00000
105 -2.3413 2.00000
106 -2.2928 2.00000
107 -2.2312 2.00000
108 -2.1643 2.00000
109 -2.1146 2.00000
110 -2.0877 2.00000
111 -2.0114 2.00000
112 -1.9440 2.00000
113 -1.8667 2.00000
114 -1.8080 2.00000
115 -1.7790 2.00000
116 -1.7151 2.00000
117 -1.6975 2.00000
118 -1.6285 2.00000
119 -1.5737 2.00000
120 -1.5442 2.00000
121 -1.5079 2.00000
122 -1.4386 2.00000
123 -1.4219 2.00000
124 -1.3609 2.00000
125 -1.3262 2.00000
126 -1.2716 2.00000
127 -1.2572 2.00000
128 -1.1390 2.00000
129 -1.1127 2.00000
130 -1.0775 2.00000
131 -1.0234 2.00000
132 -1.0021 2.00000
133 -0.9627 2.00000
134 -0.9482 2.00000
135 -0.8480 2.00000
136 -0.8105 2.00000
137 -0.7843 2.00000
138 -0.7324 2.00000
139 -0.6913 2.00000
140 -0.6407 2.00000
141 -0.6237 2.00000
142 -0.5957 2.00000
143 -0.5317 2.00000
144 -0.4880 2.00000
145 -0.4636 2.00000
146 -0.4276 2.00000
147 -0.4119 2.00000
148 -0.3774 2.00000
149 -0.3555 2.00000
150 -0.3271 2.00000
151 -0.2894 2.00000
152 -0.2175 2.00000
153 -0.1713 2.00000
154 -0.1242 2.00000
155 -0.0519 2.00000
156 -0.0277 2.00000
157 -0.0065 2.00000
158 0.0194 2.00000
159 0.0585 2.00000
160 0.1386 2.00000
161 0.1758 2.00000
162 0.1806 2.00000
163 0.2834 2.00000
164 0.3002 2.00000
165 0.3837 2.00000
166 0.4271 2.00000
167 0.4763 2.00000
168 0.4790 2.00000
169 0.5289 2.00000
170 0.6657 2.00000
171 0.6993 2.00000
172 0.7617 2.00000
173 0.7832 2.00000
174 0.8046 2.00000
175 0.9295 2.00000
176 1.0228 2.00000
177 1.0554 2.00000
178 1.2043 2.00000
179 1.3508 2.00000
180 1.5287 2.00000
181 1.5963 2.00000
182 1.6528 2.00000
183 1.7252 2.00000
184 1.8184 2.00000
185 1.8681 2.00000
186 2.4040 2.00000
187 2.5149 2.00000
188 3.2121 2.00000
189 3.4735 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4267.68647 -3998.07525 -3631.35732 481.86640 -271.36592 285.80153
Hartree 2612.70379 2619.18496 2878.08289 68.39627 -181.35895 106.36391
E(xc) -1641.95525 -1641.10474 -1641.56718 0.68456 -0.34783 0.54970
Local -3622.67748 -3827.32420 -4462.03629 -504.30426 448.57351 -368.33967
n-local -107.24477 -101.99026 -96.34634 13.97392 -0.51178 0.01874
augment 91.29843 88.29766 86.19669 -3.77868 -0.42437 -0.92738
Kinetic 6461.50994 6390.89853 6393.97069 -68.94630 8.15201 -29.30322
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 3.3258650 7.2643566 4.3208034 -12.1080899 2.7166573 -5.8363898
in kB 5.0808231 11.0975373 6.6007603 -18.4971619 4.1501550 -8.9160758
external PRESSURE = 7.5930402 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.446E+02 0.555E+02 -.741E+00 -.457E+02 -.505E+02 0.401E+01 0.111E+01 -.512E+01 -.311E+01 -.208E-02 -.528E-04 -.779E-03
0.166E+02 -.789E+02 0.118E+03 -.101E+02 0.944E+02 -.124E+03 -.682E+01 -.150E+02 0.517E+01 -.190E-02 -.944E-03 0.541E-03
-.125E+03 -.353E+00 -.665E+02 0.127E+03 0.107E+02 0.831E+02 -.197E+01 -.103E+02 -.166E+02 -.362E-04 0.134E-02 0.651E-03
-.250E+02 -.145E+02 -.470E+02 0.300E+02 0.181E+02 0.452E+02 -.507E+01 -.359E+01 0.185E+01 -.246E-02 -.214E-03 -.150E-02
-.659E+02 -.871E+02 -.481E+02 0.658E+02 0.836E+02 0.573E+02 0.628E-01 0.351E+01 -.920E+01 0.377E-03 -.293E-02 0.592E-03
0.188E+02 -.102E+02 0.540E+01 -.146E+02 0.682E+01 -.215E+01 -.445E+01 0.323E+01 -.321E+01 -.985E-03 -.230E-02 -.234E-03
0.429E+01 -.447E+02 -.760E+02 0.702E+01 0.318E+02 0.822E+02 -.109E+02 0.125E+02 -.621E+01 -.324E-02 -.215E-02 -.157E-02
0.186E+01 -.371E+02 0.699E+01 -.185E+01 0.403E+02 -.687E+01 -.168E-01 -.280E+01 0.295E+00 0.538E-04 -.616E-03 0.510E-03
-.269E+02 -.379E+02 -.461E-01 0.297E+02 0.441E+02 -.546E+00 -.278E+01 -.619E+01 0.527E+00 0.434E-03 0.404E-04 0.179E-03
0.173E+02 0.657E+02 0.292E+02 -.175E+02 -.718E+02 -.328E+02 0.129E+00 0.614E+01 0.352E+01 -.586E-03 0.815E-04 -.223E-03
-.619E+02 0.275E+02 0.261E+02 0.674E+02 -.298E+02 -.297E+02 -.547E+01 0.235E+01 0.360E+01 -.540E-03 0.397E-03 0.796E-04
0.212E+02 0.173E+02 -.447E+02 -.244E+02 -.194E+02 0.504E+02 0.315E+01 0.247E+01 -.579E+01 -.128E-03 -.546E-03 -.282E-03
-.107E+02 -.588E+02 0.386E+02 0.107E+02 0.633E+02 -.438E+02 0.245E-02 -.450E+01 0.522E+01 0.116E-03 -.533E-03 0.646E-04
0.380E+02 -.350E+02 0.776E+01 -.426E+02 0.405E+02 -.732E+01 0.450E+01 -.545E+01 -.443E+00 0.202E-03 -.928E-03 -.729E-04
-.867E+01 0.173E+02 0.396E+02 0.957E+01 -.190E+02 -.446E+02 -.912E+00 0.166E+01 0.500E+01 0.416E-03 0.514E-04 0.361E-04
0.676E+01 -.425E+02 -.220E+02 -.653E+01 0.459E+02 0.257E+02 -.238E+00 -.341E+01 -.381E+01 0.158E-03 -.656E-03 -.171E-03
0.115E+02 -.206E+02 0.242E+02 -.130E+02 0.235E+02 -.281E+02 0.205E+01 -.297E+01 0.413E+01 0.188E-03 0.718E-03 -.250E-03
0.318E+02 -.120E+02 0.167E+02 -.361E+02 0.148E+02 -.187E+02 0.429E+01 -.279E+01 0.190E+01 0.393E-03 -.440E-03 -.510E-04
0.394E+01 -.294E+02 0.364E+01 -.146E+01 0.351E+02 -.286E+01 -.234E+01 -.537E+01 -.768E+00 -.356E-03 0.478E-03 -.196E-03
-.150E+02 -.790E+01 -.378E+02 0.170E+02 0.883E+01 0.429E+02 -.187E+01 -.833E+00 -.507E+01 0.431E-03 -.388E-04 -.264E-03
-.374E+02 0.273E+02 -.821E+01 0.419E+02 -.301E+02 0.983E+01 -.442E+01 0.283E+01 -.162E+01 0.430E-03 0.331E-03 -.275E-03
-.290E+02 -.219E+02 -.105E+02 0.333E+02 0.250E+02 0.119E+02 -.431E+01 -.308E+01 -.141E+01 0.373E-03 -.324E-03 0.256E-03
-.352E+02 0.165E+02 0.767E+01 0.402E+02 -.182E+02 -.768E+01 -.502E+01 0.167E+01 -.335E-01 0.929E-05 -.274E-03 -.985E-04
0.354E+02 -.411E+01 -.303E+02 -.388E+02 0.388E+01 0.334E+02 0.428E+01 0.702E+00 -.295E+01 0.239E-03 0.357E-04 0.635E-03
0.106E+02 0.318E+02 -.185E+02 -.123E+02 -.362E+02 0.214E+02 0.181E+01 0.437E+01 -.288E+01 0.488E-03 0.981E-04 0.999E-04
0.460E+02 -.165E+02 0.356E+02 -.501E+02 0.172E+02 -.384E+02 0.413E+01 -.968E+00 0.272E+01 -.530E-03 0.476E-03 -.391E-03
0.349E+01 -.448E+02 0.164E+02 -.594E+01 0.495E+02 -.181E+02 0.248E+01 -.468E+01 0.173E+01 0.237E-03 -.275E-03 -.403E-03
0.212E+02 0.346E+02 0.300E+02 -.240E+02 -.376E+02 -.332E+02 0.281E+01 0.301E+01 0.335E+01 0.478E-03 0.217E-03 0.504E-04
0.149E+02 -.508E+02 -.573E+02 -.154E+02 0.556E+02 0.625E+02 0.358E+00 -.478E+01 -.530E+01 -.648E-03 0.282E-03 -.125E-04
0.313E+02 0.285E+02 0.596E+02 -.342E+02 -.328E+02 -.647E+02 0.279E+01 0.385E+01 0.477E+01 0.101E-03 -.425E-03 -.426E-03
-----------------------------------------------------------------------------------------------
0.589E+02 -.964E+02 -.422E+02 -.270E-12 0.284E-13 -.227E-12 -.589E+02 0.964E+02 0.422E+02 0.634E-02 -.111E-01 -.408E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.13935 6.50622 8.54716 -0.359412 -0.199117 0.578948
7.99641 5.43664 8.33120 0.071412 -0.009949 0.041991
3.54585 4.62753 0.18537 -0.885646 0.083983 -0.976681
2.12709 8.23251 2.71736 0.134791 -0.004097 -0.011059
6.94821 8.41558 0.24395 -0.248702 0.038160 0.186112
6.28810 5.45854 6.80502 -0.117256 0.060031 -0.090250
2.17738 1.17402 5.08859 -0.035363 -0.066654 -0.310208
5.39377 4.57188 2.73618 -0.495035 -0.312516 0.623451
5.47682 1.10829 9.41819 0.040433 -0.106527 0.178308
0.15652 4.95861 5.46296 0.199673 -0.140443 0.237582
4.41813 0.07064 6.90270 0.032504 0.003579 0.052043
2.23234 2.49702 9.84297 -0.126121 -0.200523 -0.155421
10.10978 1.13631 8.92999 -0.218301 -0.087121 0.084138
8.59011 8.92511 4.21801 0.059055 0.323152 0.218319
6.07565 1.69309 2.11937 0.090334 0.032910 -0.139929
9.96095 7.09770 0.75324 0.107058 0.150049 -0.255533
8.80387 3.45245 7.34775 -0.006137 -0.038669 0.177675
6.13909 2.55123 6.98374 -0.014815 0.007681 0.000459
1.47217 2.02595 2.39105 -0.076397 0.109061 -0.012003
5.88894 8.19308 5.43531 -0.092193 0.140519 -0.051690
0.25690 9.49653 6.52592 -0.051827 -0.106390 0.007425
5.05466 8.94606 2.56359 -0.069449 -0.021308 0.010238
0.27557 6.92397 7.83226 0.024319 0.069490 0.038334
8.31638 5.99605 3.25893 -0.486776 -0.339671 0.029620
9.29786 1.29952 1.82617 -0.016360 -0.005884 -0.010573
6.18029 7.47277 9.29512 -0.370475 -0.236096 -0.143250
3.84097 6.00961 9.43974 0.107016 -0.159885 -0.171162
4.86997 4.63654 1.15058 0.023971 -0.089650 0.201071
2.06812 0.88814 3.46606 -0.089525 -0.027941 -0.055546
2.43362 1.67252 1.09322 -0.002213 -0.005330 -0.155281
3.61111 3.27516 9.34829 0.146807 -0.076735 0.061356
5.56417 4.00667 6.53006 -0.019221 0.083634 -0.033248
6.03122 8.09622 1.57785 0.070491 0.172710 0.044385
6.22367 6.60318 5.61592 -0.017264 -0.089748 0.072085
4.25485 0.42641 8.50602 -0.097681 0.004102 -0.028047
5.17486 1.65880 0.75213 -0.189226 0.033591 -0.181881
8.14135 7.60240 3.40350 0.003245 -0.091688 -0.077486
6.04576 2.41559 8.59999 0.207274 -0.082266 -0.014850
5.34197 1.30859 6.30612 0.126832 0.087607 0.047344
0.49485 6.66196 9.45113 0.005977 -0.065007 -0.012701
1.56040 1.44040 8.79460 -0.001660 -0.137189 -0.239453
8.79830 6.85401 7.69106 0.010885 0.008664 -0.081612
1.03449 7.93703 1.49987 -0.090573 -0.072320 -0.038487
7.70109 2.47685 6.55160 0.027458 -0.147703 0.038587
9.33929 2.54992 8.62485 0.015068 0.108482 0.030602
6.84715 5.28163 3.02183 0.166021 0.101059 -0.321639
4.97316 8.31361 4.07834 -0.075461 -0.078308 0.005239
5.03586 8.68238 6.79125 -0.040628 0.078207 -0.007070
9.81214 8.59032 5.27130 0.091306 -0.059397 0.036285
3.52663 8.84286 1.96186 0.122571 0.017296 0.112545
5.79902 0.23189 2.79799 -0.068638 -0.006224 0.027945
0.80821 5.79568 6.72396 0.076358 0.231868 0.208548
9.95815 3.51874 6.17719 -0.192159 -0.115981 0.220819
8.97695 5.48225 4.68946 0.014058 0.056179 -0.213176
2.72079 2.70576 5.18276 0.607012 0.023367 0.386019
9.80522 0.71805 0.34750 -0.168081 -0.110474 -0.046058
6.81748 10.04528 9.55569 0.033458 -0.050344 0.005550
9.31444 0.14644 3.24443 -0.020650 -0.054630 -0.030957
1.31846 4.00023 0.08965 0.704940 0.456975 0.007058
9.30969 10.02400 7.87698 -0.017336 -0.045873 -0.080543
4.03715 5.48493 3.63057 -0.144962 0.259610 0.225270
7.20595 9.41994 5.29046 -0.025810 -0.034534 0.126882
9.35312 5.65318 1.77483 0.210224 0.015175 -0.258494
8.64198 8.19253 0.47485 -0.077357 -0.097301 0.002677
3.20225 10.14914 5.73679 0.059454 -0.124357 0.156036
1.34852 4.56095 4.32562 -0.347022 0.502924 -0.328713
1.20995 8.32862 7.37904 0.028128 0.009757 -0.038845
5.51376 2.89880 3.17499 -0.070384 -0.003188 -0.020716
7.74086 2.03077 1.63856 -0.031674 0.033104 -0.020241
0.76343 0.87907 5.93333 -0.242130 -0.106163 0.039374
3.67194 4.97409 4.93655 0.374533 -0.453002 0.000817
2.58628 4.01532 4.82742 -0.008174 0.392530 0.408020
9.05592 9.13457 0.38741 0.019802 -0.038173 -0.064444
3.17765 9.25950 5.23494 -0.027598 -0.036957 -0.092821
2.00218 7.97137 6.83729 0.049352 0.037063 0.020694
5.04971 2.54142 4.01578 -0.012793 0.359250 -0.060409
7.73535 2.70181 0.85660 -0.045193 -0.025126 0.052187
0.09506 1.64847 6.00141 -0.065777 0.041117 0.001383
6.99950 9.70816 8.52575 -0.015727 -0.006242 -0.007515
9.35761 0.89766 4.06757 -0.004595 -0.048206 -0.103452
0.92855 4.58725 9.40213 0.522650 -0.051814 0.190121
8.44385 0.41546 7.49579 0.026655 0.008081 -0.000216
4.47221 6.46417 3.76594 0.133206 0.407398 0.009393
7.57605 9.58702 6.30220 0.114036 0.088734 0.010371
0.06650 5.08203 2.10001 0.152432 -0.047037 0.003466
7.67943 0.49891 9.83281 -0.013288 -0.001726 -0.013428
0.20144 9.95237 3.23198 -0.002119 -0.016198 -0.047344
0.43848 3.85436 0.75291 0.881830 0.463331 0.210724
8.96092 9.16292 8.45440 0.048208 0.042835 -0.007073
3.13736 5.68914 2.99463 0.106344 -0.251649 -0.141037
6.70897 0.17194 4.94879 0.032098 -0.004000 0.008294
8.77097 5.01927 1.08013 0.051327 0.026615 0.062823
3.61060 5.66812 5.67693 -0.097824 0.070762 -0.060609
0.90805 3.95366 3.62657 -0.137598 -0.453308 -0.287461
-----------------------------------------------------------------------------------
total drift: 0.000165 0.008598 0.007337
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -627.8440903213 eV
energy without entropy= -627.7889500397 energy(sigma->0) = -627.82571023
d Force = 0.2157733E+00[ 0.158E+00, 0.274E+00] d Energy = 0.2154506E+00 0.323E-03
d Force =-0.7618500E+01[-0.789E+01,-0.735E+01] d Ewald =-0.7618040E+01-0.460E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.215451 1 .order -0.215773 -0.273539 -0.158008
(g-gl).g = 0.903E+00 g.g = 0.892E+00 gl.gl = 0.783E+00
g(Force) = 0.892E+00 g(Stress)= 0.000E+00 ortho =-0.827E-02
gamma = 1.15332
trial = 0.31011
opt step = 0.73423 (harmonic = 0.73423) maximal distance =0.09380557
next E = -627.952465 (d E = -0.32383)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) :-0.9830878E-02 (-0.6229038E+01)
number of electron 379.0000048 magnetization
augmentation part 18.6903950 magnetization
free energy = -0.627853920794E+03 energy without entropy= -0.627798784207E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 2) ---------------------------------------
eigenvalue-minimisations : 4440
total energy-change (2. order) :-0.1161584E+00 (-0.1423129E+00)
number of electron 379.0000048 magnetization
augmentation part 18.6941184 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8462
0.8462
free energy = -0.627970079187E+03 energy without entropy= -0.627914948752E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 3) ---------------------------------------
eigenvalue-minimisations : 4600
total energy-change (2. order) : 0.1271038E-01 (-0.3194250E-02)
number of electron 379.0000048 magnetization
augmentation part 18.6891496 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3116
1.1354 1.4879
free energy = -0.627957368806E+03 energy without entropy= -0.627902238205E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 4) ---------------------------------------
eigenvalue-minimisations : 4448
total energy-change (2. order) : 0.4088083E-02 (-0.2554503E-02)
number of electron 379.0000048 magnetization
augmentation part 18.6863760 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2682
1.8431 1.0524 0.9092
free energy = -0.627953280722E+03 energy without entropy= -0.627898155479E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 5) ---------------------------------------
eigenvalue-minimisations : 4424
total energy-change (2. order) :-0.2191379E-03 (-0.5442594E-03)
number of electron 379.0000048 magnetization
augmentation part 18.6869111 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3055
2.2653 1.0690 1.0690 0.8190
free energy = -0.627953499860E+03 energy without entropy= -0.627898377166E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 6) ---------------------------------------
eigenvalue-minimisations : 4496
total energy-change (2. order) :-0.7093827E-04 (-0.1833433E-03)
number of electron 379.0000048 magnetization
augmentation part 18.6867381 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2608
2.2830 0.9855 0.9855 1.0249 1.0249
free energy = -0.627953570798E+03 energy without entropy= -0.627898449877E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 7) ---------------------------------------
eigenvalue-minimisations : 4368
total energy-change (2. order) : 0.3288686E-04 (-0.2141822E-04)
number of electron 379.0000048 magnetization
augmentation part 18.6870823 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3253
2.5332 1.0158 1.0158 1.3122 1.3122 0.7624
free energy = -0.627953537912E+03 energy without entropy= -0.627898416287E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 8) ---------------------------------------
eigenvalue-minimisations : 4544
total energy-change (2. order) :-0.3037239E-06 (-0.9098929E-05)
number of electron 379.0000048 magnetization
augmentation part 18.6870823 magnetization
free energy = -0.627953538215E+03 energy without entropy= -0.627898416678E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.9712 2 -84.8888 3 -87.1750 4 -86.0149 5 -86.4845
6 -86.4490 7 -86.3402 8 -86.3051 9 -86.5136 10 -86.5225
11 -87.0455 12 -86.2437 13 -86.5288 14 -85.8760 15 -86.6255
16 -86.4450 17 -86.1776 18 -86.7658 19 -85.9254 20 -86.7251
21 -85.8820 22 -87.0522 23 -86.6663 24 -86.5814 25 -86.2935
26 -73.0528 27 -73.1235 28 -72.8216 29 -72.7467 30 -72.5099
31 -72.5815 32 -72.9528 33 -72.6723 34 -73.1574 35 -72.9452
36 -72.5749 37 -72.6285 38 -72.6285 39 -73.0198 40 -72.4609
41 -72.6882 42 -72.1241 43 -72.6261 44 -72.6017 45 -72.5689
46 -72.5740 47 -72.9707 48 -73.1304 49 -72.2355 50 -72.5997
51 -72.9960 52 -72.7476 53 -72.4952 54 -72.7656 55 -73.0311
56 -72.9949 57 -50.0477 58 -50.2573 59 -50.4158 60 -49.9514
61 -50.6375 62 -49.8908 63 -50.1704 64 -64.8536 65 -65.1213
66 -64.5738 67 -64.7552 68 -64.8031 69 -65.2943 70 -64.6983
71 -64.6798 72 -29.8593 73 -35.6946 74 -36.1896 75 -35.7669
76 -35.7595 77 -36.0805 78 -35.7090 79 -34.5390 80 -34.5479
81 -33.9369 82 -34.4503 83 -34.1226 84 -34.4228 85 -34.4048
86 -34.4319 87 -34.4703 88 -34.1587 89 -34.2595 90 -33.6429
91 -34.2202 92 -34.2242 93 -35.2042 94 -35.6278
E-fermi : 4.3436 XC(G=0): -9.0615 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.3011 2.00000
2 -17.9959 2.00000
3 -17.8314 2.00000
4 -17.7354 2.00000
5 -17.6535 2.00000
6 -17.6224 2.00000
7 -17.5888 2.00000
8 -17.4854 2.00000
9 -17.3905 2.00000
10 -17.2771 2.00000
11 -17.1641 2.00000
12 -17.1316 2.00000
13 -17.0505 2.00000
14 -16.8975 2.00000
15 -16.8661 2.00000
16 -16.8260 2.00000
17 -16.7687 2.00000
18 -16.7513 2.00000
19 -16.6980 2.00000
20 -16.6689 2.00000
21 -16.6475 2.00000
22 -16.5223 2.00000
23 -16.5031 2.00000
24 -16.3995 2.00000
25 -16.3937 2.00000
26 -16.3495 2.00000
27 -16.2981 2.00000
28 -16.2541 2.00000
29 -16.2436 2.00000
30 -16.1617 2.00000
31 -15.8308 2.00000
32 -14.0198 2.00000
33 -13.6408 2.00000
34 -13.3024 2.00000
35 -13.0100 2.00000
36 -12.9767 2.00000
37 -12.9085 2.00000
38 -12.7404 2.00000
39 -12.7172 2.00000
40 -10.0689 2.00000
41 -10.0307 2.00000
42 -9.5937 2.00000
43 -9.5118 2.00000
44 -9.2681 2.00000
45 -8.8344 2.00000
46 -8.4626 2.00000
47 -7.6533 2.00000
48 -7.2504 2.00000
49 -7.0236 2.00000
50 -6.9192 2.00000
51 -6.8614 2.00000
52 -6.7063 2.00000
53 -6.6332 2.00000
54 -6.5533 2.00000
55 -6.4103 2.00000
56 -6.2276 2.00000
57 -6.1919 2.00000
58 -5.9306 2.00000
59 -5.8108 2.00000
60 -5.6273 2.00000
61 -5.4393 2.00000
62 -5.3165 2.00000
63 -5.2788 2.00000
64 -5.0967 2.00000
65 -4.9025 2.00000
66 -4.8706 2.00000
67 -4.8118 2.00000
68 -4.7266 2.00000
69 -4.6025 2.00000
70 -4.5551 2.00000
71 -4.4777 2.00000
72 -4.4081 2.00000
73 -4.3236 2.00000
74 -4.2252 2.00000
75 -4.1447 2.00000
76 -4.1115 2.00000
77 -4.0224 2.00000
78 -4.0124 2.00000
79 -3.8871 2.00000
80 -3.8269 2.00000
81 -3.7667 2.00000
82 -3.7289 2.00000
83 -3.6650 2.00000
84 -3.6345 2.00000
85 -3.5247 2.00000
86 -3.4910 2.00000
87 -3.4047 2.00000
88 -3.3897 2.00000
89 -3.3226 2.00000
90 -3.2689 2.00000
91 -3.2174 2.00000
92 -3.0922 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4249.06252 -4004.63847 -3632.12909 470.61572 -271.79984 272.75296
Hartree 2622.72681 2615.95882 2882.24392 57.94427 -181.90873 100.47820
E(xc) -1642.21817 -1641.39133 -1641.78092 0.69937 -0.33909 0.55319
Local -3651.79085 -3817.62844 -4465.83773 -482.35312 449.22751 -349.91068
n-local -106.57557 -101.89075 -96.61327 13.47219 -0.42675 -0.38678
augment 91.26147 88.36183 86.27785 -3.75429 -0.44299 -0.88435
Kinetic 6462.26716 6392.92156 6394.56787 -68.48195 7.50907 -28.73911
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 3.9859967 9.0708875 4.1062778 -11.8578032 1.8191845 -6.1365692
in kB 6.0892863 13.8573197 6.2730361 -18.1148064 2.7791130 -9.3746507
external PRESSURE = 8.7398807 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
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length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.824E+01 0.428E+02 0.261E+02 -.226E+02 -.426E+02 -.153E+02 0.143E+02 -.114E+00 -.111E+02 0.445E-02 0.305E-02 -.271E-02
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0.122E+02 -.308E+02 0.245E+02 -.168E+02 0.282E+02 -.277E+02 0.463E+01 0.268E+01 0.307E+01 0.969E-03 -.188E-02 -.285E-03
0.328E+02 -.775E+02 -.465E+02 -.322E+02 0.762E+02 0.458E+02 -.165E+00 0.181E+01 0.908E+00 0.231E-02 0.154E-02 0.183E-02
0.455E+01 0.264E+02 -.442E+01 -.220E+01 -.273E+02 0.341E+01 -.239E+01 0.757E+00 0.914E+00 0.221E-02 -.121E-02 0.254E-04
0.410E+02 -.407E+02 0.749E+02 -.391E+02 0.405E+02 -.796E+02 -.221E+01 0.661E+00 0.490E+01 -.160E-02 0.130E-02 -.818E-03
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0.447E+02 0.562E+02 -.320E+00 -.453E+02 -.511E+02 0.352E+01 0.571E+00 -.541E+01 -.308E+01 -.288E-02 -.140E-03 -.111E-02
0.141E+02 -.761E+02 0.118E+03 -.703E+01 0.910E+02 -.123E+03 -.678E+01 -.144E+02 0.458E+01 -.257E-02 -.153E-02 0.881E-03
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0.187E+02 -.100E+02 0.706E+01 -.144E+02 0.669E+01 -.370E+01 -.433E+01 0.299E+01 -.342E+01 -.115E-02 -.344E-02 -.374E-03
0.217E+01 -.505E+02 -.773E+02 0.921E+01 0.391E+02 0.844E+02 -.106E+02 0.121E+02 -.590E+01 -.451E-02 -.286E-02 -.203E-02
0.448E+01 -.376E+02 0.565E+01 -.494E+01 0.406E+02 -.594E+01 -.453E+00 -.280E+01 0.308E+00 -.374E-04 -.119E-02 0.688E-03
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0.175E+02 0.661E+02 0.295E+02 -.177E+02 -.725E+02 -.332E+02 0.167E+00 0.618E+01 0.356E+01 -.789E-03 0.193E-03 -.284E-03
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0.202E+02 0.177E+02 -.456E+02 -.234E+02 -.199E+02 0.517E+02 0.309E+01 0.252E+01 -.594E+01 -.230E-03 -.864E-03 -.357E-03
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0.381E+02 -.355E+02 0.798E+01 -.428E+02 0.412E+02 -.751E+01 0.456E+01 -.555E+01 -.450E+00 0.352E-03 -.142E-02 -.115E-03
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0.663E+01 -.427E+02 -.216E+02 -.639E+01 0.461E+02 0.253E+02 -.244E+00 -.343E+01 -.379E+01 0.258E-03 -.969E-03 -.221E-03
0.128E+02 -.197E+02 0.240E+02 -.143E+02 0.224E+02 -.277E+02 0.214E+01 -.289E+01 0.401E+01 0.145E-03 0.107E-02 -.509E-03
0.319E+02 -.118E+02 0.166E+02 -.362E+02 0.146E+02 -.185E+02 0.430E+01 -.280E+01 0.190E+01 0.559E-03 -.643E-03 -.912E-04
0.336E+01 -.307E+02 0.359E+01 -.822E+00 0.367E+02 -.277E+01 -.235E+01 -.543E+01 -.712E+00 -.523E-03 0.829E-03 -.254E-03
-.149E+02 -.767E+01 -.377E+02 0.168E+02 0.860E+01 0.427E+02 -.187E+01 -.838E+00 -.506E+01 0.588E-03 -.139E-04 -.370E-03
-.373E+02 0.273E+02 -.853E+01 0.419E+02 -.302E+02 0.102E+02 -.444E+01 0.281E+01 -.164E+01 0.630E-03 0.468E-03 -.317E-03
-.290E+02 -.220E+02 -.106E+02 0.333E+02 0.251E+02 0.120E+02 -.432E+01 -.310E+01 -.139E+01 0.491E-03 -.472E-03 0.335E-03
-.355E+02 0.163E+02 0.777E+01 0.405E+02 -.180E+02 -.781E+01 -.501E+01 0.166E+01 -.133E-01 0.463E-04 -.347E-03 -.102E-03
0.352E+02 -.410E+01 -.306E+02 -.382E+02 0.395E+01 0.336E+02 0.415E+01 0.580E+00 -.299E+01 0.199E-03 -.261E-04 0.102E-02
0.107E+02 0.322E+02 -.186E+02 -.124E+02 -.365E+02 0.215E+02 0.180E+01 0.437E+01 -.288E+01 0.703E-03 0.229E-03 0.923E-04
0.460E+02 -.168E+02 0.354E+02 -.500E+02 0.175E+02 -.383E+02 0.404E+01 -.977E+00 0.285E+01 -.748E-03 0.705E-03 -.504E-03
0.350E+01 -.447E+02 0.166E+02 -.592E+01 0.493E+02 -.183E+02 0.249E+01 -.465E+01 0.173E+01 0.294E-03 -.393E-03 -.541E-03
0.214E+02 0.348E+02 0.298E+02 -.242E+02 -.378E+02 -.331E+02 0.283E+01 0.301E+01 0.333E+01 0.690E-03 0.280E-03 0.830E-04
0.144E+02 -.487E+02 -.551E+02 -.147E+02 0.522E+02 0.588E+02 0.322E+00 -.423E+01 -.476E+01 -.913E-03 0.545E-03 0.364E-04
0.309E+02 0.283E+02 0.608E+02 -.339E+02 -.327E+02 -.662E+02 0.279E+01 0.386E+01 0.497E+01 0.152E-03 -.703E-03 -.599E-03
-----------------------------------------------------------------------------------------------
0.643E+02 -.955E+02 -.389E+02 -.142E-13 0.384E-12 0.185E-12 -.644E+02 0.955E+02 0.389E+02 0.813E-02 -.166E-01 -.226E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.13205 6.48981 8.55445 -0.429583 -0.197560 0.714254
7.99773 5.44208 8.33200 0.018070 -0.059107 0.061012
3.51190 4.60065 0.18066 -0.974460 0.619061 -1.060536
2.12970 8.22942 2.71926 0.082279 -0.010853 -0.065665
6.94681 8.41443 0.24455 -0.337875 -0.063060 0.139064
6.28813 5.45991 6.80857 -0.098507 0.090384 -0.037269
2.17138 1.16344 5.08536 -0.017794 0.479906 -0.304345
5.38786 4.57599 2.74632 -0.465660 -0.142169 -0.131543
5.47612 1.10206 9.42123 0.065466 -0.024714 0.050283
0.15608 4.95638 5.47279 0.088688 -0.249467 -0.164455
4.41260 0.07311 6.90147 0.225808 0.026710 0.119311
2.24739 2.49366 9.83306 -0.463419 -0.566886 -0.156089
10.10853 1.13632 8.92565 -0.255744 -0.062265 0.151999
8.59239 8.93073 4.22324 -0.096579 -0.037277 -0.015564
6.06441 1.69858 2.11922 0.125900 0.331565 -0.122509
9.96254 7.09771 0.74953 0.068573 0.133034 -0.184761
8.79924 3.45248 7.35373 -0.019592 -0.032393 0.108674
6.14499 2.54426 6.98846 0.056615 -0.001083 -0.018785
1.45478 2.01343 2.37294 -0.063530 0.263912 0.110791
5.89133 8.19879 5.43883 -0.136121 0.087439 -0.019227
0.25718 9.49647 6.52564 -0.119469 -0.124815 0.012562
5.05555 8.95674 2.56247 -0.031124 -0.166292 0.083064
0.28139 6.91939 7.82924 -0.085194 0.127006 0.051240
8.32930 6.00086 3.25712 -0.749967 -0.586405 -0.008486
9.28338 1.28702 1.81904 0.068517 0.043341 0.052376
6.16116 7.47535 9.29987 -0.344208 -0.239405 -0.126183
3.83330 5.98270 9.44117 0.116709 0.036596 -0.351890
4.81084 4.63122 1.14911 0.600442 -0.150693 1.027827
2.07813 0.90411 3.45986 -0.160382 -0.169892 0.010036
2.43693 1.66613 1.09138 0.008166 0.087737 -0.416149
3.61491 3.27521 9.33228 0.239961 -0.470457 -0.145222
5.57551 4.00311 6.54342 -0.105836 0.085515 -0.122851
6.03126 8.09977 1.58097 0.066333 0.237230 0.069436
6.21754 6.60609 5.62200 -0.018116 -0.054853 0.019094
4.25412 0.42532 8.50411 -0.107938 0.047457 0.060132
5.16949 1.65977 0.74988 -0.224649 0.024355 -0.155535
8.13644 7.60051 3.40253 0.102879 0.247005 0.089973
6.05357 2.41093 8.60521 0.183095 -0.163204 -0.011651
5.34299 1.30742 6.30560 0.136529 0.102993 0.080316
0.49192 6.65691 9.44964 0.064188 -0.050797 -0.084766
1.55691 1.43372 8.79170 0.142347 0.004155 -0.151605
8.80215 6.85137 7.68794 0.102364 0.060478 -0.107847
1.03284 7.93912 1.49974 -0.042546 -0.069570 -0.010105
7.70830 2.46732 6.55007 -0.092984 -0.127702 0.094185
9.33825 2.55144 8.62685 0.054529 0.058643 0.109557
6.85209 5.27755 3.00676 0.201712 0.159609 -0.304145
4.97951 8.33456 4.08235 -0.136611 -0.170495 -0.053207
5.03338 8.68839 6.79202 -0.017519 0.056542 -0.057095
9.81216 8.58981 5.26916 0.212937 -0.066464 0.153650
3.52818 8.84052 1.96430 0.096110 0.056315 0.093855
5.80010 0.24191 2.79656 -0.108981 -0.093341 0.086739
0.81015 5.79772 6.71275 0.197495 0.426467 0.546647
9.95059 3.52312 6.18263 -0.214413 -0.239715 0.354209
8.98182 5.47542 4.68494 -0.053320 0.125520 -0.205275
2.72644 2.69850 5.19867 0.596274 -0.104188 0.401545
9.80038 0.71180 0.34203 -0.208606 -0.117262 -0.040482
6.81834 10.04281 9.55707 0.018412 -0.067781 -0.016935
9.31440 0.14267 3.24604 -0.018079 0.023995 -0.106568
1.36579 4.01768 0.08652 0.475916 0.552787 0.172814
9.31073 10.02527 7.87567 -0.042155 -0.108242 -0.093596
4.03620 5.47670 3.62804 -0.298493 0.399182 0.234731
7.21082 9.42180 5.29257 -0.090448 0.040198 0.184025
9.35826 5.65272 1.76956 0.190706 0.056328 -0.248908
8.63944 8.18776 0.47579 -0.018665 -0.009224 -0.032443
3.20410 10.15826 5.73586 -0.055397 -0.251668 0.112105
1.34036 4.54767 4.34161 0.260846 0.482870 -0.167590
1.21019 8.32852 7.37890 0.056823 -0.010727 -0.047031
5.49198 2.91596 3.16905 0.168208 -0.487900 -0.205552
7.73242 2.03326 1.64059 -0.009274 -0.021626 -0.006437
0.75585 0.88157 5.93410 -0.025753 -0.319902 -0.067099
3.66527 4.96719 4.92796 0.757835 0.713817 1.165993
2.60121 4.00788 4.84739 -0.912193 0.205844 0.022055
9.05644 9.13058 0.38489 -0.025587 -0.100099 -0.069079
3.17381 9.27176 5.23400 0.008458 -0.174417 -0.119550
2.00498 7.97261 6.83976 0.053988 0.046914 0.018790
5.04700 2.55994 4.01432 -0.109299 0.274446 0.129058
7.73372 2.70236 0.85742 -0.059430 -0.004296 0.049978
0.09271 1.64925 6.00180 -0.194988 0.192575 0.014074
6.99918 9.70829 8.52556 -0.026250 -0.009941 0.007146
9.35873 0.89761 4.06591 -0.004535 -0.040453 -0.120428
0.95117 4.60219 9.40089 0.620884 -0.174672 0.282187
8.44484 0.41607 7.49595 0.008440 0.017806 -0.017352
4.46831 6.45441 3.75422 0.186126 0.582307 0.108457
7.58136 9.59074 6.30429 0.104355 0.097221 -0.009285
0.07281 5.08628 2.09427 0.187561 -0.087138 0.034970
7.67870 0.49814 9.83154 0.002483 0.011741 -0.003377
0.20189 9.94994 3.22970 -0.004531 -0.019374 -0.055944
0.49266 3.89301 0.77496 1.072141 0.427445 0.032896
8.96277 9.16471 8.45396 0.044278 0.037245 -0.000667
3.15350 5.68206 2.96965 0.022969 -0.281397 -0.045010
6.70919 0.17267 4.94887 0.063290 -0.043458 0.036151
8.77218 5.01791 1.07904 0.061671 0.028241 0.065881
3.60072 5.67907 5.70005 -0.001544 -0.805631 -1.050126
0.91098 3.95552 3.63167 -0.210027 -0.579607 -0.406923
-----------------------------------------------------------------------------------
total drift: -0.017980 -0.010644 0.018287
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -627.9535382152 eV
energy without entropy= -627.8984166775 energy(sigma->0) = -627.93516437
d Force = 0.1099195E+00[ 0.374E-02, 0.216E+00] d Energy = 0.1094479E+00 0.472E-03
d Force =-0.1129066E+02[-0.118E+02,-0.108E+02] d Ewald =-0.1128893E+02-0.174E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) :-0.1832471E+00 (-0.3303290E+01)
number of electron 379.0000014 magnetization
augmentation part 18.6916527 magnetization
free energy = -0.628136785002E+03 energy without entropy= -0.628081741572E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 2) ---------------------------------------
eigenvalue-minimisations : 4368
total energy-change (2. order) :-0.6116467E-01 (-0.7362722E-01)
number of electron 379.0000015 magnetization
augmentation part 18.6916005 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8324
0.8324
free energy = -0.628197949674E+03 energy without entropy= -0.628142900521E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 3) ---------------------------------------
eigenvalue-minimisations : 4576
total energy-change (2. order) : 0.6144943E-02 (-0.1503688E-02)
number of electron 379.0000015 magnetization
augmentation part 18.6892098 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3890
1.0821 1.6960
free energy = -0.628191804731E+03 energy without entropy= -0.628136752532E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 4) ---------------------------------------
eigenvalue-minimisations : 4408
total energy-change (2. order) : 0.2060695E-02 (-0.1420322E-02)
number of electron 379.0000015 magnetization
augmentation part 18.6874276 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2641
1.9514 0.9961 0.8449
free energy = -0.628189744036E+03 energy without entropy= -0.628134694124E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 5) ---------------------------------------
eigenvalue-minimisations : 4592
total energy-change (2. order) :-0.6402170E-04 (-0.3176381E-03)
number of electron 379.0000015 magnetization
augmentation part 18.6877411 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2560
2.2165 0.9853 0.9853 0.8367
free energy = -0.628189808057E+03 energy without entropy= -0.628134758566E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 6) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) :-0.3860539E-05 (-0.1128552E-03)
number of electron 379.0000015 magnetization
augmentation part 18.6879916 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2512
2.2827 0.9921 0.9921 0.9944 0.9944
free energy = -0.628189811918E+03 energy without entropy= -0.628134763671E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 7) ---------------------------------------
eigenvalue-minimisations : 4560
total energy-change (2. order) : 0.1349421E-04 (-0.1149456E-04)
number of electron 379.0000015 magnetization
augmentation part 18.6880141 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3186
2.5327 0.9909 0.9909 1.3049 1.3049 0.7872
free energy = -0.628189798424E+03 energy without entropy= -0.628134749825E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 8) ---------------------------------------
eigenvalue-minimisations : 4312
total energy-change (2. order) : 0.2478391E-05 (-0.3985689E-05)
number of electron 379.0000015 magnetization
augmentation part 18.6880141 magnetization
free energy = -0.628189795945E+03 energy without entropy= -0.628134747402E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.9322 2 -84.8624 3 -87.1481 4 -86.0386 5 -86.4994
6 -86.4146 7 -86.3408 8 -86.2775 9 -86.5036 10 -86.5458
11 -87.0118 12 -86.2872 13 -86.5572 14 -85.8674 15 -86.6355
16 -86.4277 17 -86.1629 18 -86.7361 19 -85.9725 20 -86.7124
21 -85.8679 22 -87.0478 23 -86.6492 24 -86.5545 25 -86.3385
26 -73.0391 27 -73.1764 28 -72.6758 29 -72.7893 30 -72.5362
31 -72.5530 32 -72.9175 33 -72.6925 34 -73.1343 35 -72.9368
36 -72.5760 37 -72.5663 38 -72.5993 39 -72.9951 40 -72.4805
41 -72.7339 42 -72.1099 43 -72.6327 44 -72.5820 45 -72.5914
46 -72.5523 47 -72.9574 48 -73.0930 49 -72.2327 50 -72.6261
51 -72.9815 52 -72.7643 53 -72.5254 54 -72.7486 55 -73.0160
56 -73.0402 57 -50.0563 58 -50.2848 59 -50.4193 60 -49.9509
61 -50.6451 62 -49.8833 63 -50.1446 64 -64.8509 65 -65.0898
66 -64.6101 67 -64.7419 68 -64.8095 69 -65.3228 70 -64.6954
71 -64.6787 72 -29.8983 73 -35.6947 74 -36.1743 75 -35.7632
76 -35.7805 77 -36.1076 78 -35.6740 79 -34.5476 80 -34.5777
81 -34.0123 82 -34.4637 83 -34.1148 84 -34.4277 85 -34.3876
86 -34.4500 87 -34.4978 88 -34.1991 89 -34.2747 90 -33.6843
91 -34.2165 92 -34.2030 93 -35.2800 94 -35.5633
E-fermi : 4.3203 XC(G=0): -9.0599 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2842 2.00000
2 -17.9905 2.00000
3 -17.8461 2.00000
4 -17.7376 2.00000
5 -17.6414 2.00000
6 -17.6160 2.00000
7 -17.6005 2.00000
8 -17.4699 2.00000
9 -17.3739 2.00000
10 -17.2457 2.00000
11 -17.1642 2.00000
12 -17.1334 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4234.58074 -4017.40564 -3631.43269 461.53323 -267.77414 263.18623
Hartree 2631.02026 2610.10970 2882.86941 51.05320 -181.47437 99.00655
E(xc) -1642.28725 -1641.51125 -1641.87627 0.67671 -0.32927 0.59197
Local -3674.89760 -3799.94767 -4466.51733 -466.98188 445.04883 -339.78884
n-local -106.51605 -102.07384 -96.55944 13.53674 -0.29980 -1.19030
augment 91.22409 88.39948 86.30712 -3.73566 -0.47493 -0.83501
Kinetic 6461.88342 6394.28507 6394.56564 -67.84619 6.93499 -28.50026
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 3.2237912 9.2335055 4.7341140 -11.7638402 1.6313098 -7.5296715
in kB 4.9248880 14.1057464 7.2321624 -17.9712619 2.4921026 -11.5028508
external PRESSURE = 8.7542656 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
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0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.347E+01 -.446E+02 0.168E+02 -.591E+01 0.492E+02 -.185E+02 0.250E+01 -.464E+01 0.174E+01 0.659E-03 0.108E-04 -.650E-03
0.216E+02 0.350E+02 0.297E+02 -.244E+02 -.381E+02 -.330E+02 0.288E+01 0.303E+01 0.331E+01 0.140E-02 0.111E-03 0.322E-03
0.148E+02 -.494E+02 -.554E+02 -.152E+02 0.532E+02 0.595E+02 0.417E+00 -.436E+01 -.494E+01 -.140E-02 -.441E-03 -.345E-03
0.303E+02 0.279E+02 0.603E+02 -.330E+02 -.320E+02 -.653E+02 0.267E+01 0.372E+01 0.484E+01 0.304E-03 -.345E-03 -.771E-03
-----------------------------------------------------------------------------------------------
0.630E+02 -.970E+02 -.391E+02 -.220E-12 0.117E-12 -.426E-12 -.629E+02 0.970E+02 0.391E+02 0.194E-01 0.152E-02 0.857E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.12130 6.47593 8.56901 -0.180225 -0.169691 0.375622
7.99888 5.44500 8.33337 -0.020044 -0.060864 0.049911
3.47561 4.59056 0.16323 -0.337872 0.614023 -0.511899
2.13258 8.22716 2.71969 0.021365 -0.020946 -0.101966
6.94132 8.41280 0.24683 -0.261597 -0.137331 -0.010396
6.28684 5.46206 6.81050 -0.120323 0.099413 0.099483
2.16704 1.16264 5.07906 0.045102 0.458934 -0.021456
5.37757 4.57689 2.75149 -0.272686 0.016136 -0.388278
5.47652 1.09746 9.42399 0.042065 0.035297 -0.082174
0.15697 4.95150 5.47732 -0.101471 -0.099285 -0.113630
4.41186 0.07515 6.90223 0.230420 0.056495 0.061025
2.25147 2.48376 9.82420 -0.372712 -0.410874 -0.164879
10.10426 1.13548 8.92473 -0.186258 -0.064220 0.082503
8.59266 8.93408 4.22661 -0.114969 -0.249480 -0.066143
6.05842 1.70677 2.11748 0.053883 0.177960 -0.142368
9.96455 7.09951 0.74452 -0.009548 0.065297 -0.098615
8.79581 3.45207 7.35928 -0.155563 -0.016572 0.121550
6.14979 2.53949 6.99144 0.047680 0.084927 -0.003363
1.44205 2.00841 2.36204 0.060609 0.264895 0.088016
5.89114 8.20387 5.44099 -0.134157 -0.010219 0.022414
0.25577 9.49475 6.52562 -0.070164 -0.131385 0.027386
5.05575 8.96181 2.56281 0.028003 -0.119937 0.163744
0.28423 6.91796 7.82786 -0.126982 0.229148 0.068387
8.32808 5.99629 3.25577 -0.600948 -0.320882 -0.134041
9.27440 1.27905 1.81487 0.061507 0.068434 0.056320
6.14347 7.47390 9.30143 -0.221106 -0.100090 0.052678
3.82962 5.96479 9.43744 -0.133242 0.133237 -0.270337
4.77845 4.62557 1.16189 0.210120 -0.122210 0.664336
2.08283 0.91276 3.45576 -0.227561 -0.167049 -0.079584
2.43929 1.66294 1.08454 -0.106016 0.097894 -0.290656
3.62072 3.26894 9.31938 0.125313 -0.603038 -0.162963
5.58184 4.00181 6.55091 -0.107673 0.013159 -0.145005
6.03218 8.10537 1.58403 0.039982 0.195147 0.094884
6.21310 6.60734 5.62641 -0.032262 0.053271 -0.045644
4.25217 0.42522 8.50361 -0.076721 0.076551 0.134168
5.16281 1.66077 0.74626 -0.174815 0.020972 -0.024717
8.13446 7.60253 3.40307 0.143266 0.145298 0.123207
6.06136 2.40555 8.60863 0.175382 -0.199332 -0.016250
5.34551 1.30801 6.30632 0.095408 0.050428 0.083294
0.49078 6.65278 9.44748 0.113359 -0.036232 -0.094353
1.55643 1.42921 8.78769 -0.000447 -0.021437 -0.171466
8.80616 6.85038 7.68436 0.083545 0.072244 -0.104344
1.03114 7.93963 1.49951 0.041639 -0.035324 0.022864
7.71199 2.45909 6.55028 -0.072318 -0.087924 0.127786
9.33828 2.55326 8.62968 0.096351 0.000505 0.190729
6.85817 5.27689 2.99238 -0.145745 0.004484 -0.302787
4.98202 8.34660 4.08438 -0.154698 -0.235309 -0.050542
5.03145 8.69325 6.79179 0.017155 0.013325 -0.066187
9.81503 8.58857 5.26976 0.160837 -0.075292 0.096255
3.53053 8.83968 1.96723 0.023730 0.061693 0.044582
5.79938 0.24751 2.79674 -0.108713 -0.030567 0.047799
0.81412 5.80484 6.71241 0.196101 0.204535 0.384967
9.94255 3.52290 6.19110 -0.042500 -0.178106 0.230518
8.98443 5.47243 4.67911 0.032630 0.059836 -0.071014
2.73829 2.69215 5.21494 0.480072 0.163459 0.279588
9.79427 0.70596 0.33775 -0.214635 -0.101039 0.010757
6.81917 10.04022 9.55780 -0.000974 -0.087865 -0.008494
9.31413 0.14042 3.24570 0.001950 0.057287 -0.139466
1.40455 4.03703 0.08669 0.524003 0.393836 0.246310
9.31088 10.02468 7.87351 -0.053903 -0.079401 -0.062284
4.03155 5.47642 3.62945 -0.165926 0.496368 0.417854
7.21293 9.42361 5.29647 -0.089093 0.055812 0.153193
9.36433 5.65316 1.76261 0.148508 0.070331 -0.079532
8.63745 8.18437 0.47600 -0.062146 0.027291 -0.071141
3.20461 0.00113 5.73673 -0.185474 -0.172715 0.026719
1.33828 4.54507 4.35031 0.330189 0.172145 -0.424125
1.21111 8.32831 7.37817 0.037754 0.013980 -0.004038
5.47934 2.92115 3.16224 0.213917 -0.554170 -0.112075
7.72652 2.03466 1.64188 0.061533 -0.047276 -0.011915
0.75033 0.87899 5.93373 0.005456 -0.138257 -0.182558
3.67086 4.97205 4.93773 0.440743 0.269309 0.782166
2.59919 4.00556 4.86134 -0.653293 0.190573 0.009739
9.05646 9.12651 0.38225 -0.062672 -0.110630 -0.075693
3.17129 9.27781 5.23175 0.032559 -0.236031 -0.111838
2.00763 7.97408 6.84170 0.068276 0.045917 0.003290
5.04368 2.57628 4.01505 -0.115964 0.195448 0.182551
7.73180 2.70269 0.85866 -0.060392 0.024197 0.030608
0.08849 1.65237 6.00225 -0.112675 0.075235 0.012938
6.99860 9.70824 8.52552 -0.029028 -0.021901 0.001351
9.35944 0.89702 4.06317 -0.000824 -0.020510 -0.111489
0.97496 4.61007 9.40383 0.582215 -0.142832 0.193118
8.44563 0.41673 7.49582 -0.011598 0.017679 -0.030874
4.46814 6.45554 3.74766 0.137335 0.550107 0.117279
7.58639 9.59458 6.30561 0.095463 0.103934 0.019159
0.07963 5.08801 2.09081 0.150695 -0.072886 0.032569
7.67824 0.49776 9.83062 -0.001315 -0.001432 0.004191
0.20213 9.94802 3.22739 -0.019538 -0.021816 -0.059048
0.54409 3.92517 0.79048 1.048111 0.417717 0.022518
8.96463 9.16644 8.45365 0.017720 0.000003 0.020934
3.16484 5.67345 2.95197 -0.093234 -0.276005 0.053527
6.71019 0.17259 4.94941 0.063129 -0.034088 0.046244
8.77383 5.01735 1.07918 0.063682 -0.001360 0.021602
3.59395 5.67575 5.70178 0.012473 -0.495190 -0.810328
0.91016 3.94902 3.62971 -0.059214 -0.395169 -0.172677
-----------------------------------------------------------------------------------
total drift: 0.052074 0.032017 0.000606
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -628.1897959454 eV
energy without entropy= -628.1347474023 energy(sigma->0) = -628.17144643
d Force = 0.2356279E+00[ 0.190E+00, 0.282E+00] d Energy = 0.2362577E+00-0.630E-03
d Force =-0.2413980E+01[-0.264E+01,-0.218E+01] d Ewald =-0.2411088E+01-0.289E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.236258 1 .order -0.235628 -0.281614 -0.189642
(g-gl).g = 0.931E+00 g.g = 0.100E+01 gl.gl = 0.892E+00
g(Force) = 0.100E+01 g(Stress)= 0.000E+00 ortho = 0.881E-02
gamma = 1.04382
trial = 0.27788
opt step = 0.79086 (harmonic = 0.85085) maximal distance =0.14637392
next E = -628.368805 (d E = -0.41527)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.1104990E-01 (-0.1129813E+02)
number of electron 378.9999962 magnetization
augmentation part 18.6927547 magnetization
free energy = -0.628178748520E+03 energy without entropy= -0.628123811716E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 2) ---------------------------------------
eigenvalue-minimisations : 4448
total energy-change (2. order) :-0.2152065E+00 (-0.2607483E+00)
number of electron 378.9999961 magnetization
augmentation part 18.7019880 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8288
0.8288
free energy = -0.628393955043E+03 energy without entropy= -0.628339005296E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 3) ---------------------------------------
eigenvalue-minimisations : 4592
total energy-change (2. order) : 0.2216636E-01 (-0.5659030E-02)
number of electron 378.9999962 magnetization
augmentation part 18.6918964 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3277
1.2076 1.4478
free energy = -0.628371788688E+03 energy without entropy= -0.628316836438E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 4) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) : 0.7729633E-02 (-0.4417257E-02)
number of electron 378.9999961 magnetization
augmentation part 18.6845748 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2804
1.9012 1.0575 0.8825
free energy = -0.628364059055E+03 energy without entropy= -0.628309113965E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 5) ---------------------------------------
eigenvalue-minimisations : 4616
total energy-change (2. order) :-0.3012934E-03 (-0.9908865E-03)
number of electron 378.9999962 magnetization
augmentation part 18.6858756 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2604
2.1769 1.0112 1.0112 0.8424
free energy = -0.628364360348E+03 energy without entropy= -0.628309416924E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 6) ---------------------------------------
eigenvalue-minimisations : 4496
total energy-change (2. order) :-0.5159496E-04 (-0.3336096E-03)
number of electron 378.9999962 magnetization
augmentation part 18.6862600 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2656
2.2747 1.0105 1.0105 1.0162 1.0162
free energy = -0.628364411943E+03 energy without entropy= -0.628309471107E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 7) ---------------------------------------
eigenvalue-minimisations : 4928
total energy-change (2. order) : 0.4045288E-04 (-0.3701192E-04)
number of electron 378.9999962 magnetization
augmentation part 18.6865795 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3241
2.5318 1.3077 1.3077 0.9991 0.9991 0.7990
free energy = -0.628364371490E+03 energy without entropy= -0.628309429815E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 8) ---------------------------------------
eigenvalue-minimisations : 4496
total energy-change (2. order) : 0.6116657E-05 (-0.1100209E-04)
number of electron 378.9999962 magnetization
augmentation part 18.6866016 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3282
2.6397 1.6351 1.3119 0.9468 0.9468 0.9087 0.9087
free energy = -0.628364365374E+03 energy without entropy= -0.628309423972E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 9) ---------------------------------------
eigenvalue-minimisations : 3432
total energy-change (2. order) : 0.5876485E-05 (-0.2401793E-05)
number of electron 378.9999962 magnetization
augmentation part 18.6866016 magnetization
free energy = -0.628364359497E+03 energy without entropy= -0.628309418244E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
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6 -86.3495 7 -86.3454 8 -86.2294 9 -86.4851 10 -86.5913
11 -86.9489 12 -86.3851 13 -86.6138 14 -85.8517 15 -86.6539
16 -86.3980 17 -86.1373 18 -86.6804 19 -86.0623 20 -86.6882
21 -85.8431 22 -87.0383 23 -86.6187 24 -86.5046 25 -86.4230
26 -73.0101 27 -73.2668 28 -72.3969 29 -72.8657 30 -72.5855
31 -72.4982 32 -72.8500 33 -72.7293 34 -73.0904 35 -72.9212
36 -72.5773 37 -72.4510 38 -72.5455 39 -72.9483 40 -72.5216
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46 -72.5122 47 -72.9333 48 -73.0251 49 -72.2282 50 -72.6733
51 -72.9506 52 -72.7959 53 -72.5833 54 -72.7161 55 -72.9856
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86 -34.4831 87 -34.5483 88 -34.2825 89 -34.3040 90 -33.7502
91 -34.2074 92 -34.1646 93 -35.4377 94 -35.4563
E-fermi : 4.2746 XC(G=0): -9.0571 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
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k-point 2 : 0.5000 0.0000 0.0000
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soft charge-density along one line, spin component 1
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pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4204.73776 -4042.38391 -3630.56340 444.74899 -259.82369 245.10922
Hartree 2646.70007 2599.33998 2884.56760 38.12354 -180.30255 95.97402
E(xc) -1642.44470 -1641.72672 -1642.04642 0.62890 -0.30987 0.66202
Local -3720.68877 -3766.07580 -4468.10322 -438.36727 436.53642 -320.32023
n-local -105.72092 -102.36610 -96.28898 13.74358 -0.07468 -2.66947
augment 91.08429 88.43068 86.31790 -3.70335 -0.53647 -0.74694
Kinetic 6461.34838 6396.96374 6394.62691 -66.53231 5.83667 -28.01723
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.9182462 9.5595314 5.8880605 -11.3579209 1.3258430 -10.0086103
in kB 4.4581162 14.6038063 8.9950115 -17.3511513 2.0254502 -15.2898505
external PRESSURE = 9.3523113 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.121E+02 -.706E+02 0.121E+03 -.527E+01 0.849E+02 -.126E+03 -.636E+01 -.147E+02 0.498E+01 -.259E-03 -.106E-02 -.368E-02
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0.351E+02 -.379E+01 -.324E+02 -.382E+02 0.376E+01 0.356E+02 0.403E+01 0.417E+00 -.323E+01 0.840E-03 -.162E-03 0.193E-03
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0.344E+01 -.445E+02 0.173E+02 -.588E+01 0.491E+02 -.190E+02 0.251E+01 -.462E+01 0.178E+01 0.605E-03 -.691E-04 -.752E-03
0.219E+02 0.355E+02 0.294E+02 -.248E+02 -.386E+02 -.327E+02 0.296E+01 0.306E+01 0.328E+01 0.140E-02 -.825E-04 0.448E-03
0.156E+02 -.504E+02 -.559E+02 -.162E+02 0.552E+02 0.609E+02 0.610E+00 -.460E+01 -.526E+01 -.140E-02 -.244E-03 -.322E-03
0.292E+02 0.271E+02 0.593E+02 -.315E+02 -.306E+02 -.637E+02 0.247E+01 0.347E+01 0.461E+01 0.208E-03 -.376E-03 -.867E-03
-----------------------------------------------------------------------------------------------
0.600E+02 -.999E+02 -.391E+02 0.341E-12 0.590E-12 -.249E-12 -.600E+02 0.999E+02 0.391E+02 0.183E-01 0.446E-02 -.627E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.10146 6.45032 8.59589 0.328431 -0.086650 -0.272183
8.00099 5.45040 8.33589 -0.091411 -0.060348 0.024538
3.40863 4.57194 0.13105 1.037577 0.675512 0.348594
2.13791 8.22300 2.72047 -0.089721 -0.042394 -0.167187
6.93118 8.40978 0.25104 -0.111476 -0.267822 -0.282793
6.28445 5.46603 6.81406 -0.164449 0.107295 0.350685
2.15903 1.16117 5.06744 0.164690 0.446161 0.490817
5.35858 4.57855 2.76104 0.026375 0.307698 -0.877717
5.47726 1.08898 9.42907 0.002597 0.139907 -0.325817
0.15861 4.94250 5.48566 -0.462559 0.166701 -0.006872
4.41047 0.07892 6.90364 0.237364 0.117732 -0.045219
2.25901 2.46548 9.80783 -0.140135 -0.118417 -0.131222
10.09636 1.13395 8.92302 -0.077656 -0.074102 -0.040996
8.59315 8.94025 4.23282 -0.146901 -0.637057 -0.159394
6.04734 1.72190 2.11426 -0.087965 -0.108685 -0.181350
9.96825 7.10282 0.73526 -0.155110 -0.047616 0.056452
8.78948 3.45131 7.36952 -0.425541 0.006471 0.158523
6.15864 2.53067 6.99694 -0.003314 0.252398 0.020671
1.41853 1.99914 2.34192 0.296382 0.254351 0.059810
5.89079 8.21325 5.44496 -0.124493 -0.191738 0.088431
0.25317 9.49158 6.52558 0.026215 -0.141494 0.052538
5.05611 8.97117 2.56345 0.132316 -0.043725 0.308048
0.28948 6.91532 7.82532 -0.206961 0.441927 0.124470
8.32584 5.98785 3.25328 -0.328081 0.159852 -0.345852
9.25782 1.26434 1.80716 0.050950 0.108517 0.084004
6.11081 7.47122 9.30431 0.000795 0.147458 0.364660
3.82282 5.93172 9.43054 -0.632509 0.262217 -0.083142
4.71867 4.61512 1.18547 -0.338875 -0.072979 0.092116
2.09150 0.92871 3.44818 -0.352913 -0.149240 -0.255964
2.44367 1.65704 1.07192 -0.325239 0.117318 -0.074876
3.63145 3.25736 9.29557 -0.098525 -0.803260 -0.167363
5.59354 3.99943 6.56473 -0.105764 -0.119323 -0.187552
6.03388 8.11572 1.58969 -0.007103 0.118901 0.148240
6.20492 6.60964 5.63455 -0.057486 0.253103 -0.164938
4.24857 0.42501 8.50269 -0.019830 0.128765 0.271942
5.15048 1.66260 0.73957 -0.088914 0.018055 0.215300
8.13080 7.60626 3.40406 0.218320 -0.026884 0.183743
6.07575 2.39563 8.61493 0.162347 -0.262783 -0.024687
5.35017 1.30909 6.30765 0.021434 -0.047495 0.086912
0.48867 6.64514 9.44349 0.208882 -0.020278 -0.113751
1.55556 1.42089 8.78028 -0.262958 -0.061613 -0.212507
8.81356 6.84855 7.67776 0.054991 0.093321 -0.101197
1.02801 7.94055 1.49910 0.194394 0.026009 0.078269
7.71879 2.44389 6.55067 -0.034013 -0.014092 0.191778
9.33832 2.55662 8.63491 0.180073 -0.110856 0.341491
6.86940 5.27569 2.96584 -0.762788 -0.263514 -0.286699
4.98665 8.36883 4.08813 -0.186009 -0.347529 -0.045788
5.02788 8.70223 6.79136 0.085620 -0.072831 -0.081337
9.82032 8.58629 5.27086 0.066648 -0.092783 -0.010641
3.53487 8.83812 1.97265 -0.109425 0.071346 -0.046420
5.79804 0.25786 2.79708 -0.107484 0.087064 -0.026521
0.82146 5.81798 6.71179 0.201739 -0.216586 0.080846
9.92770 3.52250 6.20674 0.291433 -0.060142 -0.015851
8.98926 5.46691 4.66833 0.193100 -0.059505 0.178550
2.76018 2.68041 5.24497 0.242919 0.618620 0.055607
9.78300 0.69518 0.32986 -0.222756 -0.073094 0.102703
6.82071 10.03542 9.55913 -0.038008 -0.120090 0.004381
9.31364 0.13626 3.24509 0.043266 0.118043 -0.202549
1.47609 4.07274 0.08702 0.180227 0.015392 0.398192
9.31115 10.02359 7.86954 -0.076198 -0.024744 -0.002996
4.02297 5.47592 3.63206 0.036631 0.696408 0.747988
7.21683 9.42695 5.30368 -0.083548 0.079249 0.095112
9.37554 5.65397 1.74979 0.079774 0.087301 0.211112
8.63378 8.17811 0.47640 -0.133284 0.094864 -0.140618
3.20557 0.00642 5.73834 -0.424155 -0.031144 -0.131226
1.33444 4.54026 4.36635 0.490784 -0.367914 -0.871962
1.21282 8.32792 7.37683 0.004281 0.061271 0.075837
5.45600 2.93074 3.14965 0.293536 -0.699071 0.084004
7.71563 2.03726 1.64428 0.199620 -0.094352 -0.027770
0.74012 0.87423 5.93305 0.063489 0.200881 -0.391994
3.68119 4.98100 4.95574 -0.076444 -0.565287 0.041802
2.59547 4.00126 4.88710 -0.194316 0.138258 -0.015801
9.05648 9.11899 0.37737 -0.129751 -0.129864 -0.087374
3.16666 9.28897 5.22760 0.078767 -0.348504 -0.098761
2.01251 7.97679 6.84528 0.096166 0.045640 -0.024917
5.03755 2.60644 4.01640 -0.115370 0.058160 0.264414
7.72826 2.70328 0.86094 -0.060386 0.076842 -0.004768
0.08070 1.65812 6.00308 0.034134 -0.137742 0.009913
6.99753 9.70815 8.52545 -0.032734 -0.042739 -0.009625
9.36074 0.89595 4.05810 0.007348 0.017623 -0.095637
1.01889 4.62461 9.40925 0.499585 -0.094548 0.052650
8.44709 0.41794 7.49558 -0.046997 0.018682 -0.056338
4.46783 6.45763 3.73555 0.049220 0.486288 0.134249
7.59567 9.60168 6.30803 0.080884 0.117253 0.070239
0.09223 5.09122 2.08442 0.085127 -0.049941 0.027500
7.67738 0.49707 9.82893 -0.007205 -0.025049 0.017524
0.20258 9.94448 3.22313 -0.045675 -0.026018 -0.065297
0.63904 3.98455 0.81913 1.017617 0.389462 -0.039628
8.96807 9.16963 8.45308 -0.029246 -0.068005 0.061174
3.18578 5.65755 2.91933 -0.279571 -0.267937 0.244006
6.71204 0.17245 4.95040 0.064945 -0.015806 0.064335
8.77689 5.01633 1.07944 0.070474 -0.052546 -0.057086
3.58145 5.66963 5.70499 0.009960 0.116405 -0.328266
0.90865 3.93702 3.62608 0.189825 -0.088583 0.224279
-----------------------------------------------------------------------------------
total drift: 0.019470 0.029217 0.019671
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -628.3643594970 eV
energy without entropy= -628.3094182437 energy(sigma->0) = -628.34604575
d Force = 0.1671291E+00[-0.158E-01, 0.350E+00] d Energy = 0.1745636E+00-0.743E-02
d Force =-0.5757423E+01[-0.664E+01,-0.488E+01] d Ewald =-0.5733952E+01-0.235E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) :-0.1568528E+00 (-0.4049940E+01)
number of electron 379.0000016 magnetization
augmentation part 18.6871827 magnetization
free energy = -0.628521218201E+03 energy without entropy= -0.628466371699E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 2) ---------------------------------------
eigenvalue-minimisations : 4496
total energy-change (2. order) :-0.7172038E-01 (-0.9057405E-01)
number of electron 379.0000015 magnetization
augmentation part 18.6938197 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8885
0.8885
free energy = -0.628592938580E+03 energy without entropy= -0.628538079673E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 3) ---------------------------------------
eigenvalue-minimisations : 4600
total energy-change (2. order) : 0.9502268E-02 (-0.2059989E-02)
number of electron 379.0000016 magnetization
augmentation part 18.6892716 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4174
1.0476 1.7873
free energy = -0.628583436312E+03 energy without entropy= -0.628528575600E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 4) ---------------------------------------
eigenvalue-minimisations : 4504
total energy-change (2. order) : 0.3435836E-02 (-0.1606403E-02)
number of electron 379.0000016 magnetization
augmentation part 18.6848397 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3051
1.9968 0.9592 0.9592
free energy = -0.628580000476E+03 energy without entropy= -0.628525140660E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 5) ---------------------------------------
eigenvalue-minimisations : 4544
total energy-change (2. order) :-0.2205427E-03 (-0.4711957E-03)
number of electron 379.0000016 magnetization
augmentation part 18.6859726 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1851
2.1427 0.9317 0.9317 0.7341
free energy = -0.628580221019E+03 energy without entropy= -0.628525362925E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 6) ---------------------------------------
eigenvalue-minimisations : 4504
total energy-change (2. order) : 0.5683847E-04 (-0.8381187E-04)
number of electron 379.0000016 magnetization
augmentation part 18.6862593 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2503
2.2299 1.0832 1.0832 0.9275 0.9275
free energy = -0.628580164180E+03 energy without entropy= -0.628525305896E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 7) ---------------------------------------
eigenvalue-minimisations : 4536
total energy-change (2. order) : 0.4281606E-04 (-0.7452001E-05)
number of electron 379.0000016 magnetization
augmentation part 18.6864262 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3461
2.5889 1.4210 1.3378 0.8308 0.9491 0.9491
free energy = -0.628580121364E+03 energy without entropy= -0.628525263214E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 8) ---------------------------------------
eigenvalue-minimisations : 4504
total energy-change (2. order) : 0.2184535E-04 (-0.5291265E-05)
number of electron 379.0000016 magnetization
augmentation part 18.6863932 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3788
2.6800 1.6086 1.6086 0.9230 0.9230 1.0034 0.9046
free energy = -0.628580099519E+03 energy without entropy= -0.628525242400E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 9) ---------------------------------------
eigenvalue-minimisations : 3544
total energy-change (2. order) : 0.1731889E-05 (-0.2985205E-05)
number of electron 379.0000016 magnetization
augmentation part 18.6863932 magnetization
free energy = -0.628580097787E+03 energy without entropy= -0.628525241445E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
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6 -86.4150 7 -86.3267 8 -86.2279 9 -86.4658 10 -86.6198
11 -86.9636 12 -86.3571 13 -86.6053 14 -85.8531 15 -86.5685
16 -86.4311 17 -86.1958 18 -86.7069 19 -86.0039 20 -86.6795
21 -85.8447 22 -87.0001 23 -86.6152 24 -86.6178 25 -86.3730
26 -73.0954 27 -73.3727 28 -72.4482 29 -72.7930 30 -72.5367
31 -72.3768 32 -72.8866 33 -72.7316 34 -73.1221 35 -72.9156
36 -72.5290 37 -72.5331 38 -72.5747 39 -72.9636 40 -72.5492
41 -72.8472 42 -72.1376 43 -72.6378 44 -72.5965 45 -72.6522
46 -72.5825 47 -72.9328 48 -73.0399 49 -72.2171 50 -72.6228
51 -72.8807 52 -72.7560 53 -72.5892 54 -72.7556 55 -72.9497
56 -73.0961 57 -50.0592 58 -50.2951 59 -50.3671 60 -49.9609
61 -50.6431 62 -49.8574 63 -50.1441 64 -64.8654 65 -65.0022
66 -64.6539 67 -64.7327 68 -64.7532 69 -65.3380 70 -64.6619
71 -64.6649 72 -29.9127 73 -35.7333 74 -36.0743 75 -35.7516
76 -35.7405 77 -36.1220 78 -35.5867 79 -34.5631 80 -34.5844
81 -34.1903 82 -34.5090 83 -34.0889 84 -34.4256 85 -34.3789
86 -34.4590 87 -34.4997 88 -34.3867 89 -34.3280 90 -33.6643
91 -34.2050 92 -34.1727 93 -35.4712 94 -35.4775
E-fermi : 4.3340 XC(G=0): -9.0565 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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3 -17.9075 2.00000
4 -17.8091 2.00000
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band No. band energies occupation
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4185.71150 -4053.60305 -3638.79067 437.15152 -259.97434 254.71152
Hartree 2657.52364 2590.35487 2882.43076 31.20040 -181.32087 98.30305
E(xc) -1642.44779 -1641.73408 -1642.02301 0.59250 -0.28908 0.65789
Local -3749.83011 -3746.12973 -4457.87487 -424.19534 437.91754 -331.22619
n-local -105.61166 -102.76558 -97.12550 14.13166 -0.15980 -2.27461
augment 91.05284 88.45832 86.36759 -3.70579 -0.57921 -0.81307
Kinetic 6461.10353 6397.36244 6394.40440 -66.21410 5.03645 -28.99331
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 3.4566209 9.3208602 4.7663573 -11.0391558 0.6306893 -9.6347194
in kB 5.2805750 14.2391956 7.2814196 -16.8641836 0.9634849 -14.7186687
external PRESSURE = 8.9337301 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.337E+02 0.244E+02 0.582E+02 -.316E+02 -.271E+02 -.633E+02 -.178E+01 0.271E+01 0.486E+01 0.153E-02 -.432E-03 -.413E-03
0.355E+02 0.580E+02 -.964E+02 -.395E+02 -.619E+02 0.100E+03 0.388E+01 0.390E+01 -.378E+01 -.652E-03 0.549E-03 0.369E-03
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-----------------------------------------------------------------------------------------------
0.577E+02 -.997E+02 -.378E+02 -.142E-12 -.796E-12 -.448E-12 -.577E+02 0.997E+02 0.378E+02 0.831E-02 -.196E-02 -.590E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09786 6.43630 8.60393 0.345386 0.016981 -0.239347
8.00034 5.45192 8.33757 -0.074114 0.035259 0.007421
3.39517 4.57531 0.12183 1.168555 -0.076037 0.252286
2.13884 8.22020 2.71778 -0.027801 -0.010680 -0.054174
6.92422 8.40341 0.24789 -0.008838 -0.052648 -0.100036
6.28027 5.46992 6.82223 -0.217358 0.086207 0.138103
2.15817 1.16864 5.07081 0.188202 0.466345 0.149371
5.34985 4.58501 2.74956 -0.193192 -0.086435 -0.420710
5.47766 1.08744 9.42555 -0.051842 0.104709 0.016020
0.15092 4.94120 5.48959 0.158077 0.067525 -0.160663
4.41416 0.08292 6.90349 -0.043898 0.069773 -0.094502
2.26009 2.45444 9.79748 0.016076 0.174840 -0.018585
10.09110 1.13184 8.92143 -0.029320 -0.161048 0.060412
8.59070 8.93156 4.23291 0.037273 -0.158031 0.003584
6.04035 1.72724 2.10937 0.007905 -0.308925 -0.108024
9.96720 7.10356 0.73181 -0.043517 0.019219 0.066503
8.77860 3.45106 7.37740 -0.091463 -0.114214 0.114020
6.16287 2.53102 6.99999 -0.106563 0.104663 0.010778
1.41256 1.99930 2.33326 0.298081 0.242506 0.069334
5.88833 8.21428 5.44851 -0.069399 -0.002799 -0.020919
0.25239 9.48745 6.52653 0.086976 0.077978 -0.083291
5.05871 8.97491 2.56941 -0.029288 0.109519 0.186340
0.28822 6.92215 7.82638 -0.003125 0.230025 -0.024807
8.31872 5.98669 3.24572 -0.209580 0.069607 -0.190406
9.25071 1.25919 1.80496 0.121631 0.158631 0.059034
6.09498 7.47263 9.31240 -0.129841 -0.041579 0.224902
3.80791 5.92049 9.42566 -0.425963 0.562214 -0.272298
4.68344 4.60872 1.19861 -0.309185 -0.000827 -0.191291
2.08922 0.93372 3.43981 -0.314968 -0.065072 0.100456
2.43982 1.65634 1.06442 -0.360876 0.039808 -0.031798
3.63485 3.23699 9.28095 -0.130553 -0.386403 0.060310
5.59727 3.99608 6.56800 -0.065049 0.046307 -0.158807
6.03457 8.12293 1.59515 0.075986 0.016907 0.070261
6.19989 6.61541 5.63548 -0.009405 -0.023384 -0.013058
4.24646 0.42728 8.50723 -0.036377 0.056522 0.073836
5.14287 1.66382 0.74028 -0.032117 -0.047852 -0.049473
8.13304 7.60758 3.40792 0.097355 -0.411263 0.012576
6.08572 2.38599 8.61754 0.220629 -0.098766 -0.118892
5.35282 1.30874 6.30989 0.070134 0.029620 0.088694
0.49149 6.64107 9.43947 0.149142 0.032337 0.036215
1.55030 1.41572 8.77278 -0.313169 -0.070728 -0.212130
8.81815 6.84937 7.67269 -0.138734 0.029313 -0.067901
1.03006 7.94148 1.50033 0.027934 -0.049472 -0.091438
7.72147 2.43626 6.55438 -0.019187 0.022182 0.185557
9.34164 2.55621 8.64372 0.035654 0.085866 0.201982
6.86084 5.27027 2.94769 -0.431154 -0.069880 -0.235797
4.98548 8.37324 4.08911 -0.130938 -0.380203 0.100664
5.02772 8.70526 6.78966 0.014421 -0.056137 0.025006
9.82411 8.58348 5.27120 -0.033712 -0.115809 -0.082203
3.53497 8.83867 1.97442 -0.013890 0.070350 -0.033746
5.79542 0.26447 2.79676 -0.107382 -0.017095 -0.007631
0.82872 5.82038 6.71298 0.068554 -0.243291 0.023524
9.92585 3.52121 6.21404 0.172539 0.012647 0.083844
8.99515 5.46313 4.66638 -0.149783 0.078388 -0.115514
2.77526 2.68607 5.26056 0.094469 0.364902 0.045479
9.77344 0.68860 0.32791 -0.173641 -0.079200 0.021409
6.82076 10.03089 9.55985 -0.066332 -0.059243 0.001664
9.31419 0.13641 3.24108 -0.044595 -0.078024 -0.052662
1.51410 4.09035 0.09448 0.195996 -0.129275 0.050286
9.30989 10.02261 7.86756 -0.078093 -0.026931 -0.004385
4.01947 5.48845 3.64705 0.121374 0.339325 0.300001
7.21719 9.43002 5.30893 -0.025034 -0.088192 0.037544
9.38244 5.65596 1.74745 -0.059341 -0.029481 0.203783
8.62955 8.17681 0.47400 -0.134426 -0.115743 -0.134734
3.19824 0.00841 5.73671 -0.161806 -0.174096 0.008355
1.34158 4.53118 4.35813 0.069365 -0.053786 -0.314178
1.21373 8.32885 7.37757 0.093682 0.081696 0.066948
5.45007 2.92256 3.14508 0.191649 -0.059281 0.164861
7.71401 2.03679 1.64493 0.085297 -0.021243 -0.087914
0.73634 0.87561 5.92552 -0.015522 0.093618 -0.283087
3.68480 4.97497 4.96525 -0.085386 -0.446406 -0.160104
2.59009 4.00172 4.89930 0.035541 0.092074 -0.139936
9.05411 9.11296 0.37339 -0.112115 0.010880 -0.099624
3.16585 9.28799 5.22377 0.071498 -0.205682 -0.039908
2.01664 7.97895 6.84656 0.023129 0.065200 0.017771
5.03246 2.62214 4.02191 -0.076596 0.006275 0.195560
7.72544 2.70498 0.86196 -0.030935 0.041891 0.027127
0.07754 1.65838 6.00366 0.016415 -0.128538 0.006244
6.99642 9.70732 8.52524 -0.025490 -0.050216 -0.029821
9.36150 0.89575 4.05388 0.005314 0.012652 -0.088729
1.04937 4.62993 9.41285 0.465418 -0.078796 0.045840
8.44693 0.41887 7.49444 -0.056830 0.000768 -0.060797
4.46858 6.46757 3.73213 -0.003684 0.532286 0.237050
7.60165 9.60728 6.31049 0.061913 0.105288 0.064747
0.09990 5.09186 2.08183 0.033882 -0.019187 0.042865
7.67683 0.49628 9.82844 -0.040426 -0.073872 0.020201
0.20196 9.94228 3.21986 -0.032433 -0.017260 -0.071794
0.70378 4.02050 0.83230 0.632084 0.336178 0.239994
8.96920 9.16993 8.45393 -0.051651 -0.066843 0.060937
3.19080 5.64492 2.90797 -0.205778 -0.224444 0.486695
6.71413 0.17209 4.95207 0.038602 0.051820 0.031688
8.77967 5.01487 1.07851 0.144584 -0.004752 -0.012994
3.57557 5.66880 5.70051 -0.026575 0.261214 -0.092464
0.91141 3.92958 3.62843 0.117548 -0.233247 0.072488
-----------------------------------------------------------------------------------
total drift: -0.035561 0.013924 -0.006261
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -628.5800977871 eV
energy without entropy= -628.5252414447 energy(sigma->0) = -628.56181234
d Force = 0.2155396E+00[ 0.131E+00, 0.300E+00] d Energy = 0.2157383E+00-0.199E-03
d Force = 0.4188353E+00[ 0.171E+00, 0.666E+00] d Ewald = 0.4200729E+00-0.124E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.215738 1 .order -0.215540 -0.299756 -0.131324
(g-gl).g = 0.657E+00 g.g = 0.808E+00 gl.gl = 0.100E+01
g(Force) = 0.808E+00 g(Stress)= 0.000E+00 ortho =-0.309E-01
gamma = 0.65418
trial = 0.38047
opt step = 0.67712 (harmonic = 0.67712) maximal distance =0.11522532
next E = -628.631094 (d E = -0.26673)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) :-0.1447781E-01 (-0.2473721E+01)
number of electron 379.0000040 magnetization
augmentation part 18.6856063 magnetization
free energy = -0.628594577330E+03 energy without entropy= -0.628539789018E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 2) ---------------------------------------
eigenvalue-minimisations : 4536
total energy-change (2. order) :-0.4284768E-01 (-0.5492137E-01)
number of electron 379.0000040 magnetization
augmentation part 18.6900149 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8947
0.8947
free energy = -0.628637425010E+03 energy without entropy= -0.628582628799E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 3) ---------------------------------------
eigenvalue-minimisations : 4600
total energy-change (2. order) : 0.5943291E-02 (-0.1274772E-02)
number of electron 379.0000040 magnetization
augmentation part 18.6871586 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4276
1.0402 1.8150
free energy = -0.628631481718E+03 energy without entropy= -0.628576684502E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 4) ---------------------------------------
eigenvalue-minimisations : 4528
total energy-change (2. order) : 0.2091892E-02 (-0.9824161E-03)
number of electron 379.0000040 magnetization
augmentation part 18.6840320 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3077
2.0095 0.9569 0.9569
free energy = -0.628629389826E+03 energy without entropy= -0.628574593865E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 5) ---------------------------------------
eigenvalue-minimisations : 4520
total energy-change (2. order) :-0.1405344E-03 (-0.2900187E-03)
number of electron 379.0000040 magnetization
augmentation part 18.6847876 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1886
2.1551 0.9314 0.9314 0.7366
free energy = -0.628629530361E+03 energy without entropy= -0.628574736032E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 6) ---------------------------------------
eigenvalue-minimisations : 4504
total energy-change (2. order) : 0.3546087E-04 (-0.4928473E-04)
number of electron 379.0000040 magnetization
augmentation part 18.6850146 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2533
2.2348 1.0869 1.0869 0.9289 0.9289
free energy = -0.628629494900E+03 energy without entropy= -0.628574700512E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 7) ---------------------------------------
eigenvalue-minimisations : 4408
total energy-change (2. order) : 0.2751151E-04 (-0.4523542E-05)
number of electron 379.0000040 magnetization
augmentation part 18.6851112 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3498
2.5988 1.3845 1.3845 0.8301 0.9506 0.9506
free energy = -0.628629467388E+03 energy without entropy= -0.628574673208E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 8) ---------------------------------------
eigenvalue-minimisations : 3864
total energy-change (2. order) : 0.1361296E-04 (-0.3256334E-05)
number of electron 379.0000040 magnetization
augmentation part 18.6850775 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3847
2.6782 1.6263 1.6263 0.9267 0.9267 1.0095 0.8994
free energy = -0.628629453775E+03 energy without entropy= -0.628574660528E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 9) ---------------------------------------
eigenvalue-minimisations : 2984
total energy-change (2. order) : 0.9480318E-06 (-0.1835389E-05)
number of electron 379.0000040 magnetization
augmentation part 18.6850775 magnetization
free energy = -0.628629452827E+03 energy without entropy= -0.628574660239E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -87.0390 2 -84.9534 3 -87.0087 4 -85.9890 5 -86.5532
6 -86.4677 7 -86.3116 8 -86.2274 9 -86.4514 10 -86.6415
11 -86.9754 12 -86.3382 13 -86.5988 14 -85.8542 15 -86.5022
16 -86.4566 17 -86.2430 18 -86.7290 19 -85.9575 20 -86.6737
21 -85.8458 22 -86.9700 23 -86.6131 24 -86.7065 25 -86.3332
26 -73.1618 27 -73.4534 28 -72.4861 29 -72.7361 30 -72.4997
31 -72.2832 32 -72.9167 33 -72.7328 34 -73.1480 35 -72.9112
36 -72.4915 37 -72.5976 38 -72.5981 39 -72.9763 40 -72.5706
41 -72.8603 42 -72.1806 43 -72.6321 44 -72.6365 45 -72.6636
46 -72.6370 47 -72.9329 48 -73.0524 49 -72.2083 50 -72.5829
51 -72.8264 52 -72.7249 53 -72.5943 54 -72.7865 55 -72.9209
56 -73.0736 57 -50.0497 58 -50.2627 59 -50.3184 60 -49.9685
61 -50.6302 62 -49.8490 63 -50.1788 64 -64.8811 65 -64.9797
66 -64.6337 67 -64.7445 68 -64.6998 69 -65.3092 70 -64.6377
71 -64.6537 72 -29.8688 73 -35.7640 74 -36.0196 75 -35.7491
76 -35.6800 77 -36.0942 78 -35.5657 79 -34.5638 80 -34.5461
81 -34.2011 82 -34.5249 83 -34.0813 84 -34.4186 85 -34.3937
86 -34.4409 87 -34.4607 88 -34.4725 89 -34.3469 90 -33.5942
91 -34.2040 92 -34.1794 93 -35.4985 94 -35.4949
E-fermi : 4.3813 XC(G=0): -9.0560 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2910 2.00000
2 -17.9970 2.00000
3 -17.9224 2.00000
4 -17.8138 2.00000
5 -17.6974 2.00000
6 -17.6161 2.00000
7 -17.4958 2.00000
8 -17.4378 2.00000
9 -17.3827 2.00000
10 -17.2628 2.00000
11 -17.2219 2.00000
12 -17.1264 2.00000
13 -17.0934 2.00000
14 -16.8684 2.00000
15 -16.8448 2.00000
16 -16.8259 2.00000
17 -16.7408 2.00000
18 -16.7325 2.00000
19 -16.6902 2.00000
20 -16.6555 2.00000
21 -16.5974 2.00000
22 -16.5383 2.00000
23 -16.4738 2.00000
24 -16.4100 2.00000
25 -16.3465 2.00000
26 -16.3273 2.00000
27 -16.2933 2.00000
28 -16.2414 2.00000
29 -16.1825 2.00000
30 -16.1211 2.00000
31 -15.8987 2.00000
32 -13.9375 2.00000
33 -13.4892 2.00000
34 -13.3091 2.00000
35 -13.0329 2.00000
36 -12.9370 2.00000
37 -12.8670 2.00000
38 -12.7020 2.00000
39 -12.6059 2.00000
40 -10.0844 2.00000
41 -10.0377 2.00000
42 -9.6548 2.00000
43 -9.5209 2.00000
44 -9.3238 2.00000
45 -9.2002 2.00000
46 -8.4893 2.00000
47 -7.6784 2.00000
48 -7.2426 2.00000
49 -7.0529 2.00000
50 -6.9570 2.00000
51 -6.7837 2.00000
52 -6.6701 2.00000
53 -6.5970 2.00000
54 -6.5381 2.00000
55 -6.4057 2.00000
56 -6.2173 2.00000
57 -6.1844 2.00000
58 -5.9073 2.00000
59 -5.8106 2.00000
60 -5.6323 2.00000
61 -5.4376 2.00000
62 -5.3620 2.00000
63 -5.3020 2.00000
64 -5.0863 2.00000
65 -4.9155 2.00000
66 -4.8683 2.00000
67 -4.8163 2.00000
68 -4.6829 2.00000
69 -4.5956 2.00000
70 -4.5691 2.00000
71 -4.4466 2.00000
72 -4.3938 2.00000
73 -4.3552 2.00000
74 -4.2497 2.00000
75 -4.1278 2.00000
76 -4.1086 2.00000
77 -4.0388 2.00000
78 -3.9702 2.00000
79 -3.9231 2.00000
80 -3.8419 2.00000
81 -3.7717 2.00000
82 -3.7062 2.00000
83 -3.6247 2.00000
84 -3.5949 2.00000
85 -3.5414 2.00000
86 -3.4626 2.00000
87 -3.3961 2.00000
88 -3.3600 2.00000
89 -3.2980 2.00000
90 -3.2726 2.00000
91 -3.1778 2.00000
92 -3.1095 2.00000
93 -3.0302 2.00000
94 -3.0038 2.00000
95 -2.9266 2.00000
96 -2.8625 2.00000
97 -2.8178 2.00000
98 -2.7391 2.00000
99 -2.6554 2.00000
100 -2.6255 2.00000
101 -2.6070 2.00000
102 -2.5463 2.00000
103 -2.5074 2.00000
104 -2.4100 2.00000
105 -2.3320 2.00000
106 -2.2769 2.00000
107 -2.2189 2.00000
108 -2.1593 2.00000
109 -2.1320 2.00000
110 -2.0792 2.00000
111 -2.0073 2.00000
112 -1.9089 2.00000
113 -1.8814 2.00000
114 -1.8576 2.00000
115 -1.7508 2.00000
116 -1.6985 2.00000
117 -1.6786 2.00000
118 -1.6275 2.00000
119 -1.5946 2.00000
120 -1.5404 2.00000
121 -1.5118 2.00000
122 -1.4694 2.00000
123 -1.3909 2.00000
124 -1.3585 2.00000
125 -1.3294 2.00000
126 -1.2524 2.00000
127 -1.2354 2.00000
128 -1.1504 2.00000
129 -1.1421 2.00000
130 -1.0676 2.00000
131 -0.9966 2.00000
132 -0.9928 2.00000
133 -0.9429 2.00000
134 -0.9169 2.00000
135 -0.8406 2.00000
136 -0.8093 2.00000
137 -0.7791 2.00000
138 -0.7477 2.00000
139 -0.7035 2.00000
140 -0.6524 2.00000
141 -0.6111 2.00000
142 -0.5699 2.00000
143 -0.5149 2.00000
144 -0.4850 2.00000
145 -0.4698 2.00000
146 -0.4114 2.00000
147 -0.3966 2.00000
148 -0.3461 2.00000
149 -0.3291 2.00000
150 -0.2821 2.00000
151 -0.2451 2.00000
152 -0.1990 2.00000
153 -0.1924 2.00000
154 -0.1358 2.00000
155 -0.0691 2.00000
156 -0.0484 2.00000
157 -0.0224 2.00000
158 0.0548 2.00000
159 0.0826 2.00000
160 0.1326 2.00000
161 0.1818 2.00000
162 0.2040 2.00000
163 0.2460 2.00000
164 0.2901 2.00000
165 0.3129 2.00000
166 0.4418 2.00000
167 0.4590 2.00000
168 0.5159 2.00000
169 0.5498 2.00000
170 0.5922 2.00000
171 0.6348 2.00000
172 0.6694 2.00000
173 0.7553 2.00000
174 0.7933 2.00000
175 0.9028 2.00000
176 0.9679 2.00000
177 1.0599 2.00000
178 1.2025 2.00000
179 1.3465 2.00000
180 1.4392 2.00000
181 1.5621 2.00000
182 1.7006 2.00000
183 1.7467 2.00000
184 1.8488 2.00000
185 1.9105 2.00000
186 2.3906 2.00000
187 2.4990 2.00000
188 3.1697 2.00000
189 3.3945 2.00000
190 4.3888 0.93646
191 5.2918 -0.00000
192 6.0156 -0.00000
193 6.1225 -0.00000
194 6.5851 -0.00000
195 6.8594 -0.00000
196 6.8802 -0.00000
197 7.0440 -0.00000
198 7.0934 -0.00000
199 7.3308 -0.00000
200 7.4943 -0.00000
201 7.6708 -0.00000
202 7.9214 -0.00000
203 8.0380 -0.00000
204 8.0503 -0.00000
205 8.1552 -0.00000
206 8.2655 -0.00000
207 8.3382 -0.00000
208 8.3396 -0.00000
209 8.4494 -0.00000
210 8.6138 -0.00000
211 8.6689 -0.00000
212 8.7857 -0.00000
213 8.8016 -0.00000
214 8.8611 -0.00000
215 8.9238 -0.00000
216 8.9911 -0.00000
217 9.0860 -0.00000
218 9.1291 -0.00000
219 9.1742 -0.00000
220 9.2622 -0.00000
221 9.3357 -0.00000
222 9.3730 -0.00000
223 9.4811 -0.00000
224 9.5328 -0.00000
225 9.5508 -0.00000
226 9.6127 -0.00000
227 9.7126 0.00000
228 9.7702 0.00000
229 9.8755 0.00000
230 9.8867 0.00000
231 9.9288 0.00000
232 10.0196 0.00000
233 10.0603 0.00000
234 10.0959 0.00000
235 10.1730 0.00000
236 10.2172 0.00000
237 10.2783 0.00000
238 10.3320 0.00000
239 10.3847 0.00000
240 10.4293 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2821 2.00000
2 -18.0066 2.00000
3 -17.9143 2.00000
4 -17.8559 2.00000
5 -17.6652 2.00000
6 -17.6193 2.00000
7 -17.4701 2.00000
8 -17.4460 2.00000
9 -17.3860 2.00000
10 -17.2609 2.00000
11 -17.2228 2.00000
12 -17.1608 2.00000
13 -17.0563 2.00000
14 -16.8916 2.00000
15 -16.8428 2.00000
16 -16.8195 2.00000
17 -16.7454 2.00000
18 -16.7063 2.00000
19 -16.6987 2.00000
20 -16.6632 2.00000
21 -16.5778 2.00000
22 -16.5647 2.00000
23 -16.4768 2.00000
24 -16.4060 2.00000
25 -16.3648 2.00000
26 -16.3102 2.00000
27 -16.2825 2.00000
28 -16.2473 2.00000
29 -16.1790 2.00000
30 -16.1200 2.00000
31 -15.9004 2.00000
32 -13.9356 2.00000
33 -13.4890 2.00000
34 -13.3096 2.00000
35 -13.0356 2.00000
36 -12.9381 2.00000
37 -12.8699 2.00000
38 -12.6999 2.00000
39 -12.6054 2.00000
40 -10.0891 2.00000
41 -10.0387 2.00000
42 -9.6490 2.00000
43 -9.5167 2.00000
44 -9.3073 2.00000
45 -9.2305 2.00000
46 -8.4754 2.00000
47 -7.6425 2.00000
48 -7.2066 2.00000
49 -7.1053 2.00000
50 -6.9698 2.00000
51 -6.7964 2.00000
52 -6.6452 2.00000
53 -6.6266 2.00000
54 -6.5085 2.00000
55 -6.3508 2.00000
56 -6.2511 2.00000
57 -6.1683 2.00000
58 -5.9607 2.00000
59 -5.8625 2.00000
60 -5.6293 2.00000
61 -5.5111 2.00000
62 -5.3950 2.00000
63 -5.2324 2.00000
64 -5.0479 2.00000
65 -4.9589 2.00000
66 -4.9176 2.00000
67 -4.7615 2.00000
68 -4.7214 2.00000
69 -4.6253 2.00000
70 -4.5076 2.00000
71 -4.4415 2.00000
72 -4.3694 2.00000
73 -4.2734 2.00000
74 -4.2317 2.00000
75 -4.1447 2.00000
76 -4.0677 2.00000
77 -4.0090 2.00000
78 -3.9743 2.00000
79 -3.9364 2.00000
80 -3.8154 2.00000
81 -3.7790 2.00000
82 -3.7612 2.00000
83 -3.6473 2.00000
84 -3.5737 2.00000
85 -3.5148 2.00000
86 -3.4478 2.00000
87 -3.3988 2.00000
88 -3.3876 2.00000
89 -3.2966 2.00000
90 -3.2567 2.00000
91 -3.2031 2.00000
92 -3.1100 2.00000
93 -3.0636 2.00000
94 -3.0030 2.00000
95 -2.9401 2.00000
96 -2.9025 2.00000
97 -2.8012 2.00000
98 -2.7101 2.00000
99 -2.6302 2.00000
100 -2.6076 2.00000
101 -2.5703 2.00000
102 -2.4994 2.00000
103 -2.4751 2.00000
104 -2.4556 2.00000
105 -2.3452 2.00000
106 -2.3258 2.00000
107 -2.2693 2.00000
108 -2.1809 2.00000
109 -2.1764 2.00000
110 -2.0312 2.00000
111 -1.9658 2.00000
112 -1.8850 2.00000
113 -1.8499 2.00000
114 -1.7827 2.00000
115 -1.7581 2.00000
116 -1.7497 2.00000
117 -1.7179 2.00000
118 -1.6613 2.00000
119 -1.6380 2.00000
120 -1.5779 2.00000
121 -1.5259 2.00000
122 -1.4782 2.00000
123 -1.3444 2.00000
124 -1.3267 2.00000
125 -1.3174 2.00000
126 -1.2655 2.00000
127 -1.2210 2.00000
128 -1.1319 2.00000
129 -1.1234 2.00000
130 -1.0744 2.00000
131 -1.0148 2.00000
132 -0.9713 2.00000
133 -0.9491 2.00000
134 -0.8797 2.00000
135 -0.8677 2.00000
136 -0.7993 2.00000
137 -0.7762 2.00000
138 -0.7321 2.00000
139 -0.6861 2.00000
140 -0.6487 2.00000
141 -0.6307 2.00000
142 -0.6046 2.00000
143 -0.5201 2.00000
144 -0.5024 2.00000
145 -0.4585 2.00000
146 -0.4242 2.00000
147 -0.4076 2.00000
148 -0.3596 2.00000
149 -0.3264 2.00000
150 -0.2798 2.00000
151 -0.2599 2.00000
152 -0.1983 2.00000
153 -0.1825 2.00000
154 -0.1220 2.00000
155 -0.0954 2.00000
156 -0.0495 2.00000
157 -0.0276 2.00000
158 0.0048 2.00000
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160 0.1184 2.00000
161 0.1882 2.00000
162 0.2020 2.00000
163 0.2727 2.00000
164 0.3154 2.00000
165 0.3231 2.00000
166 0.4201 2.00000
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168 0.5013 2.00000
169 0.5651 2.00000
170 0.5858 2.00000
171 0.6352 2.00000
172 0.6607 2.00000
173 0.7507 2.00000
174 0.8143 2.00000
175 0.9103 2.00000
176 0.9896 2.00000
177 1.1092 2.00000
178 1.1789 2.00000
179 1.3012 2.00000
180 1.5277 2.00000
181 1.5562 2.00000
182 1.6967 2.00000
183 1.7394 2.00000
184 1.8590 2.00000
185 1.9081 2.00000
186 2.4090 2.00000
187 2.5242 2.00000
188 3.1596 2.00000
189 3.4097 2.00000
190 4.3819 0.99469
191 5.3122 -0.00000
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194 6.6598 -0.00000
195 6.7158 -0.00000
196 6.9591 -0.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.830 26.274 0.008 0.019 -0.007 0.016 0.037 -0.013
26.274 36.665 0.012 0.027 -0.010 0.022 0.051 -0.018
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0.019 0.027 -0.002 4.226 0.000 -0.004 7.878 0.001
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total augmentation occupancy for first ion, spin component: 1
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0.080 -0.072 -0.803 0.257 -1.704 0.297 -0.084 0.579
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4170.58914 -4062.43747 -3645.05780 431.39357 -259.95865 262.04300
Hartree 2665.94335 2583.42319 2881.00489 25.83255 -182.05126 100.08941
E(xc) -1642.45308 -1641.73857 -1642.00578 0.56294 -0.27222 0.65492
Local -3772.77772 -3730.56815 -4450.31918 -413.35830 438.83520 -339.58682
n-local -105.35570 -102.98925 -97.63933 14.45349 -0.21113 -1.96169
augment 91.00887 88.46492 86.38987 -3.71059 -0.61042 -0.86232
Kinetic 6460.95918 6397.71481 6394.27108 -65.93574 4.40172 -29.73747
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.1134202 9.2471582 4.0214279 -10.7620723 0.1332506 -9.3609725
in kB 6.2839474 14.1266031 6.1434134 -16.4408915 0.2035629 -14.3004739
external PRESSURE = 8.8513213 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.557E+02 -.997E+02 -.369E+02 0.604E-12 -.746E-12 -.995E-13 -.557E+02 0.997E+02 0.370E+02 0.636E-02 -.324E-03 -.214E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09505 6.42538 8.61020 0.349830 0.088624 -0.193957
7.99983 5.45310 8.33887 -0.062197 0.109278 -0.004603
3.38468 4.57793 0.11465 1.393031 -0.618331 0.236992
2.13958 8.21802 2.71568 0.018007 0.012773 0.034698
6.91879 8.39843 0.24544 0.078257 0.118883 0.049635
6.27702 5.47296 6.82859 -0.254673 0.067284 -0.025117
2.15750 1.17447 5.07344 0.206499 0.478639 -0.097586
5.34304 4.59004 2.74061 -0.348665 -0.372865 -0.073509
5.47798 1.08623 9.42281 -0.104563 0.075933 0.284360
0.14492 4.94018 5.49265 0.621235 -0.005558 -0.256263
4.41703 0.08603 6.90337 -0.259339 0.033567 -0.127607
2.26094 2.44584 9.78941 0.145378 0.404932 0.072670
10.08700 1.13020 8.92020 0.007723 -0.230867 0.141443
8.58878 8.92478 4.23298 0.187643 0.225323 0.144606
6.03490 1.73141 2.10556 0.096521 -0.471179 -0.062885
9.96638 7.10413 0.72912 0.040805 0.067039 0.077081
8.77011 3.45086 7.38355 0.166196 -0.209575 0.083759
6.16618 2.53130 7.00236 -0.184758 -0.016478 0.007999
1.40791 1.99944 2.32651 0.301364 0.226925 0.077486
5.88642 8.21508 5.45128 -0.029757 0.144364 -0.106674
0.25178 9.48423 6.52726 0.136438 0.255390 -0.189570
5.06074 8.97782 2.57407 -0.151430 0.228883 0.087292
0.28725 6.92748 7.82720 0.156436 0.078681 -0.126076
8.31318 5.98579 3.23982 -0.109440 0.012312 -0.085788
9.24517 1.25518 1.80324 0.180271 0.205073 0.038729
6.08264 7.47373 9.31871 -0.238011 -0.193441 0.109572
3.79628 5.91173 9.42186 -0.248204 0.819420 -0.436689
4.65597 4.60372 1.20885 -0.290335 0.053751 -0.413598
2.08745 0.93762 3.43328 -0.285615 -0.003226 0.361066
2.43682 1.65578 1.05857 -0.388673 -0.020174 -0.000369
3.63750 3.22112 9.26955 -0.160255 -0.103957 0.204374
5.60018 3.99347 6.57054 -0.033598 0.176334 -0.137561
6.03511 8.12855 1.59941 0.143636 -0.061334 0.005506
6.19597 6.61990 5.63620 0.027131 -0.241056 0.103250
4.24482 0.42905 8.51077 -0.050583 -0.000937 -0.079577
5.13693 1.66477 0.74083 0.009727 -0.096983 -0.253313
8.13478 7.60860 3.41092 -0.001174 -0.725100 -0.129928
6.09348 2.37847 8.61957 0.267346 0.030579 -0.195106
5.35489 1.30847 6.31164 0.109289 0.092054 0.088302
0.49368 6.63789 9.43634 0.102329 0.070411 0.149371
1.54621 1.41169 8.76694 -0.352021 -0.078533 -0.213487
8.82174 6.85001 7.66875 -0.293758 -0.023147 -0.042437
1.03165 7.94220 1.50129 -0.103329 -0.107521 -0.224720
7.72356 2.43031 6.55728 -0.009000 0.050815 0.180162
9.34423 2.55590 8.65059 -0.079252 0.238405 0.094573
6.85417 5.26604 2.93355 -0.172588 0.079145 -0.196011
4.98457 8.37668 4.08987 -0.088838 -0.406285 0.217174
5.02760 8.70761 6.78833 -0.043036 -0.041868 0.107654
9.82706 8.58128 5.27147 -0.112134 -0.134917 -0.138382
3.53504 8.83910 1.97580 0.058492 0.070300 -0.024355
5.79338 0.26963 2.79651 -0.107142 -0.098733 0.006738
0.83438 5.82225 6.71390 -0.035104 -0.263694 -0.020762
9.92440 3.52019 6.21973 0.081264 0.070319 0.157979
8.99974 5.46019 4.66485 -0.416420 0.183491 -0.341036
2.78701 2.69048 5.27271 -0.025897 0.173800 0.035437
9.76599 0.68348 0.32639 -0.135989 -0.085413 -0.042982
6.82080 10.02736 9.56042 -0.088773 -0.009764 -0.002747
9.31462 0.13653 3.23795 -0.112620 -0.227491 0.061706
1.54375 4.10408 0.10030 0.111693 -0.266819 -0.243475
9.30890 10.02185 7.86601 -0.080894 -0.028548 -0.005253
4.01675 5.49823 3.65874 0.171417 0.061252 -0.058177
7.21747 9.43242 5.31301 0.018875 -0.218249 -0.005841
9.38782 5.65752 1.74562 -0.167247 -0.119957 0.195499
8.62625 8.17580 0.47214 -0.138209 -0.281559 -0.129663
3.19253 0.00997 5.73544 0.039114 -0.286115 0.111887
1.34715 4.52409 4.35172 -0.224446 0.184177 0.092832
1.21444 8.32958 7.37814 0.162965 0.098162 0.059775
5.44544 2.91618 3.14152 0.102387 0.419212 0.253826
7.71275 2.03643 1.64544 -0.005405 0.036010 -0.135074
0.73339 0.87669 5.91965 -0.076744 0.014545 -0.199996
3.68761 4.97027 4.97267 -0.092847 -0.354687 -0.314695
2.58590 4.00207 4.90882 0.207699 0.059489 -0.236602
9.05226 9.10826 0.37030 -0.098053 0.122342 -0.110283
3.16523 9.28723 5.22079 0.063676 -0.095461 0.004686
2.01987 7.98063 6.84756 -0.034659 0.080142 0.049767
5.02849 2.63439 4.02621 -0.040991 -0.029895 0.126503
7.72323 2.70630 0.86275 -0.008787 0.014542 0.051292
0.07508 1.65858 6.00412 0.003062 -0.122637 0.002633
6.99554 9.70668 8.52508 -0.020666 -0.056047 -0.045992
9.36210 0.89560 4.05060 0.002924 0.008707 -0.083928
1.07314 4.63408 9.41565 0.436988 -0.067515 0.046682
8.44681 0.41959 7.49354 -0.065258 -0.013472 -0.064859
4.46916 6.47532 3.72947 -0.045650 0.564057 0.314833
7.60632 9.61164 6.31241 0.046262 0.095562 0.059000
0.10588 5.09235 2.07981 -0.006630 0.003098 0.053215
7.67640 0.49566 9.82805 -0.066977 -0.112376 0.021884
0.20148 9.94057 3.21731 -0.022804 -0.010831 -0.077512
0.75426 4.04854 0.84257 0.316594 0.298402 0.477837
8.97008 9.17017 8.45459 -0.069899 -0.065801 0.060157
3.19472 5.63507 2.89911 -0.142236 -0.186440 0.685310
6.71576 0.17181 4.95336 0.017049 0.104479 0.004915
8.78183 5.01373 1.07779 0.200931 0.031861 0.019965
3.57099 5.66815 5.69703 -0.057621 0.375381 0.090138
0.91355 3.92377 3.63027 0.056714 -0.349308 -0.048207
-----------------------------------------------------------------------------------
total drift: -0.002310 0.017617 0.033974
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -628.6294528273 eV
energy without entropy= -628.5746602391 energy(sigma->0) = -628.61118863
d Force = 0.4935061E-01[-0.369E-02, 0.102E+00] d Energy = 0.4935504E-01-0.443E-05
d Force =-0.2158010E-01[-0.177E+00, 0.133E+00] d Ewald =-0.2084406E-01-0.736E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) :-0.1373988E+00 (-0.3033971E+01)
number of electron 378.9999990 magnetization
augmentation part 18.6800681 magnetization
free energy = -0.628766852618E+03 energy without entropy= -0.628712056782E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 2) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) :-0.5706842E-01 (-0.7335903E-01)
number of electron 378.9999990 magnetization
augmentation part 18.6881967 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8941
0.8941
free energy = -0.628823921037E+03 energy without entropy= -0.628769108955E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 3) ---------------------------------------
eigenvalue-minimisations : 4608
total energy-change (2. order) : 0.8123624E-02 (-0.1834745E-02)
number of electron 378.9999990 magnetization
augmentation part 18.6850454 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4042
1.0428 1.7656
free energy = -0.628815797413E+03 energy without entropy= -0.628760978793E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 4) ---------------------------------------
eigenvalue-minimisations : 4528
total energy-change (2. order) : 0.3053314E-02 (-0.1594308E-02)
number of electron 378.9999990 magnetization
augmentation part 18.6817062 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2465
1.9306 0.9655 0.8434
free energy = -0.628812744100E+03 energy without entropy= -0.628757919246E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 5) ---------------------------------------
eigenvalue-minimisations : 4512
total energy-change (2. order) : 0.1736840E-04 (-0.3372040E-03)
number of electron 378.9999990 magnetization
augmentation part 18.6828611 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2474
2.2083 0.9907 0.9907 0.7999
free energy = -0.628812726732E+03 energy without entropy= -0.628757900099E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 6) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.2514826E-04 (-0.1224207E-03)
number of electron 378.9999990 magnetization
augmentation part 18.6832605 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2397
2.2874 1.0239 1.0239 0.9317 0.9317
free energy = -0.628812701583E+03 energy without entropy= -0.628757874007E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 7) ---------------------------------------
eigenvalue-minimisations : 4536
total energy-change (2. order) : 0.2502524E-04 (-0.1264415E-04)
number of electron 378.9999990 magnetization
augmentation part 18.6835810 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3068
2.4869 0.9882 0.9882 1.4575 1.1804 0.7394
free energy = -0.628812676558E+03 energy without entropy= -0.628757847491E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 8) ---------------------------------------
eigenvalue-minimisations : 4528
total energy-change (2. order) : 0.1495392E-04 (-0.6222354E-05)
number of electron 378.9999990 magnetization
augmentation part 18.6835623 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3372
2.6283 1.6137 1.4383 0.9324 0.9324 1.0002 0.8149
free energy = -0.628812661604E+03 energy without entropy= -0.628757831344E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 9) ---------------------------------------
eigenvalue-minimisations : 2976
total energy-change (2. order) : 0.2689907E-05 (-0.1361425E-05)
number of electron 378.9999990 magnetization
augmentation part 18.6835623 magnetization
free energy = -0.628812658914E+03 energy without entropy= -0.628757828357E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.9929 2 -84.9102 3 -86.9607 4 -86.0131 5 -86.5373
6 -86.4092 7 -86.3622 8 -86.2715 9 -86.4668 10 -86.6409
11 -86.9848 12 -86.3520 13 -86.5685 14 -85.8806 15 -86.5842
16 -86.4245 17 -86.1920 18 -86.7138 19 -85.9813 20 -86.6674
21 -85.8745 22 -87.0185 23 -86.6202 24 -86.6142 25 -86.3493
26 -73.1575 27 -73.3776 28 -72.6915 29 -72.7642 30 -72.5401
31 -72.3237 32 -72.8954 33 -72.7057 34 -73.1010 35 -72.8951
36 -72.5883 37 -72.5583 38 -72.6019 39 -73.0020 40 -72.5236
41 -72.8332 42 -72.1498 43 -72.6287 44 -72.6054 45 -72.6096
46 -72.5783 47 -72.9800 48 -73.0329 49 -72.2236 50 -72.6129
51 -72.9405 52 -72.7012 53 -72.5347 54 -72.6771 55 -73.0014
56 -73.0785 57 -50.0463 58 -50.2768 59 -50.2345 60 -49.9735
61 -50.6509 62 -49.8764 63 -50.1199 64 -64.8689 65 -65.0011
66 -64.6761 67 -64.7606 68 -64.7360 69 -65.3282 70 -64.6386
71 -64.6862 72 -29.9003 73 -35.7052 74 -36.0338 75 -35.7784
76 -35.6842 77 -36.1293 78 -35.5847 79 -34.5519 80 -34.5460
81 -34.1905 82 -34.5280 83 -34.0294 84 -34.4167 85 -34.3415
86 -34.4373 87 -34.4665 88 -34.4423 89 -34.3435 90 -33.6053
91 -34.2030 92 -34.1332 93 -35.3906 94 -35.5092
E-fermi : 4.3415 XC(G=0): -9.0559 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2967 2.00000
2 -18.0172 2.00000
3 -17.8962 2.00000
4 -17.7803 2.00000
5 -17.6524 2.00000
6 -17.6308 2.00000
7 -17.5413 2.00000
8 -17.4371 2.00000
9 -17.3943 2.00000
10 -17.2223 2.00000
11 -17.1838 2.00000
12 -17.1394 2.00000
13 -17.1086 2.00000
14 -16.8802 2.00000
15 -16.8641 2.00000
16 -16.8250 2.00000
17 -16.7589 2.00000
18 -16.7269 2.00000
19 -16.7071 2.00000
20 -16.6456 2.00000
21 -16.6013 2.00000
22 -16.5378 2.00000
23 -16.5010 2.00000
24 -16.4116 2.00000
25 -16.3706 2.00000
26 -16.3275 2.00000
27 -16.2615 2.00000
28 -16.2481 2.00000
29 -16.2053 2.00000
30 -16.1636 2.00000
31 -15.8570 2.00000
32 -13.9657 2.00000
33 -13.4899 2.00000
34 -13.3311 2.00000
35 -13.0090 2.00000
36 -12.9546 2.00000
37 -12.8992 2.00000
38 -12.7157 2.00000
39 -12.6141 2.00000
40 -10.0819 2.00000
41 -10.0444 2.00000
42 -9.6185 2.00000
43 -9.5218 2.00000
44 -9.3182 2.00000
45 -9.1789 2.00000
46 -8.4819 2.00000
47 -7.6738 2.00000
48 -7.2199 2.00000
49 -7.0117 2.00000
50 -6.9647 2.00000
51 -6.7896 2.00000
52 -6.6771 2.00000
53 -6.6084 2.00000
54 -6.5486 2.00000
55 -6.3950 2.00000
56 -6.2055 2.00000
57 -6.1874 2.00000
58 -5.9275 2.00000
59 -5.8138 2.00000
60 -5.6287 2.00000
61 -5.4394 2.00000
62 -5.3370 2.00000
63 -5.3011 2.00000
64 -5.0820 2.00000
65 -4.8945 2.00000
66 -4.8813 2.00000
67 -4.8047 2.00000
68 -4.6754 2.00000
69 -4.5920 2.00000
70 -4.5686 2.00000
71 -4.4518 2.00000
72 -4.3911 2.00000
73 -4.3696 2.00000
74 -4.2503 2.00000
75 -4.1200 2.00000
76 -4.1016 2.00000
77 -4.0433 2.00000
78 -3.9894 2.00000
79 -3.9246 2.00000
80 -3.8375 2.00000
81 -3.7681 2.00000
82 -3.7107 2.00000
83 -3.6329 2.00000
84 -3.5993 2.00000
85 -3.5518 2.00000
86 -3.4714 2.00000
87 -3.3993 2.00000
88 -3.3566 2.00000
89 -3.3077 2.00000
90 -3.2856 2.00000
91 -3.1982 2.00000
92 -3.1278 2.00000
93 -3.0295 2.00000
94 -3.0127 2.00000
95 -2.9069 2.00000
96 -2.8739 2.00000
97 -2.8106 2.00000
98 -2.7452 2.00000
99 -2.6606 2.00000
100 -2.6462 2.00000
101 -2.5993 2.00000
102 -2.5504 2.00000
103 -2.5049 2.00000
104 -2.4145 2.00000
105 -2.3193 2.00000
106 -2.2690 2.00000
107 -2.2213 2.00000
108 -2.1685 2.00000
109 -2.1188 2.00000
110 -2.0883 2.00000
111 -2.0105 2.00000
112 -1.9054 2.00000
113 -1.8676 2.00000
114 -1.8488 2.00000
115 -1.7292 2.00000
116 -1.6958 2.00000
117 -1.6666 2.00000
118 -1.6322 2.00000
119 -1.5968 2.00000
120 -1.5395 2.00000
121 -1.4963 2.00000
122 -1.4675 2.00000
123 -1.4065 2.00000
124 -1.3682 2.00000
125 -1.3280 2.00000
126 -1.2590 2.00000
127 -1.2328 2.00000
128 -1.1456 2.00000
129 -1.1241 2.00000
130 -1.0604 2.00000
131 -1.0130 2.00000
132 -0.9859 2.00000
133 -0.9549 2.00000
134 -0.9074 2.00000
135 -0.8276 2.00000
136 -0.8197 2.00000
137 -0.7911 2.00000
138 -0.7610 2.00000
139 -0.7070 2.00000
140 -0.6351 2.00000
141 -0.6071 2.00000
142 -0.5747 2.00000
143 -0.5205 2.00000
144 -0.4937 2.00000
145 -0.4699 2.00000
146 -0.4111 2.00000
147 -0.3912 2.00000
148 -0.3587 2.00000
149 -0.3440 2.00000
150 -0.2825 2.00000
151 -0.2782 2.00000
152 -0.2002 2.00000
153 -0.1778 2.00000
154 -0.1226 2.00000
155 -0.0668 2.00000
156 -0.0533 2.00000
157 -0.0244 2.00000
158 0.0408 2.00000
159 0.0743 2.00000
160 0.1431 2.00000
161 0.1668 2.00000
162 0.1883 2.00000
163 0.2504 2.00000
164 0.2752 2.00000
165 0.3107 2.00000
166 0.4423 2.00000
167 0.4653 2.00000
168 0.5216 2.00000
169 0.5437 2.00000
170 0.5995 2.00000
171 0.6497 2.00000
172 0.6849 2.00000
173 0.7738 2.00000
174 0.8138 2.00000
175 0.8881 2.00000
176 0.9236 2.00000
177 1.0425 2.00000
178 1.1929 2.00000
179 1.3369 2.00000
180 1.4241 2.00000
181 1.5688 2.00000
182 1.6864 2.00000
183 1.7127 2.00000
184 1.8216 2.00000
185 1.9096 2.00000
186 2.3716 2.00000
187 2.5530 2.00000
188 3.1485 2.00000
189 3.4357 2.00000
190 4.3491 0.93594
191 5.3190 -0.00000
192 6.0624 -0.00000
193 6.1242 -0.00000
194 6.6295 -0.00000
195 6.8342 -0.00000
196 6.8933 -0.00000
197 7.0656 -0.00000
198 7.1177 -0.00000
199 7.3329 -0.00000
200 7.5019 -0.00000
201 7.7146 -0.00000
202 7.9373 -0.00000
203 8.0402 -0.00000
204 8.0594 -0.00000
205 8.1644 -0.00000
206 8.2755 -0.00000
207 8.3439 -0.00000
208 8.3558 -0.00000
209 8.4442 -0.00000
210 8.6299 -0.00000
211 8.6745 -0.00000
212 8.7940 -0.00000
213 8.8015 -0.00000
214 8.8667 -0.00000
215 8.9312 -0.00000
216 8.9890 -0.00000
217 9.0729 -0.00000
218 9.1398 -0.00000
219 9.1783 -0.00000
220 9.2592 -0.00000
221 9.3364 -0.00000
222 9.3689 -0.00000
223 9.4862 -0.00000
224 9.5242 -0.00000
225 9.5538 -0.00000
226 9.6008 -0.00000
227 9.7084 0.00000
228 9.7704 0.00000
229 9.8800 0.00000
230 9.9030 0.00000
231 9.9473 0.00000
232 10.0075 0.00000
233 10.0683 0.00000
234 10.0937 0.00000
235 10.1812 0.00000
236 10.2403 0.00000
237 10.3115 0.00000
238 10.3415 0.00000
239 10.3941 0.00000
240 10.4296 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2887 2.00000
2 -18.0199 2.00000
3 -17.9023 2.00000
4 -17.8148 2.00000
5 -17.6424 2.00000
6 -17.6070 2.00000
7 -17.5268 2.00000
8 -17.4355 2.00000
9 -17.4012 2.00000
10 -17.2223 2.00000
11 -17.1903 2.00000
12 -17.1648 2.00000
13 -17.0724 2.00000
14 -16.8816 2.00000
15 -16.8572 2.00000
16 -16.8496 2.00000
17 -16.7516 2.00000
18 -16.7310 2.00000
19 -16.6881 2.00000
20 -16.6665 2.00000
21 -16.5829 2.00000
22 -16.5485 2.00000
23 -16.4935 2.00000
24 -16.4333 2.00000
25 -16.3771 2.00000
26 -16.3046 2.00000
27 -16.2834 2.00000
28 -16.2230 2.00000
29 -16.2035 2.00000
30 -16.1676 2.00000
31 -15.8585 2.00000
32 -13.9636 2.00000
33 -13.4898 2.00000
34 -13.3316 2.00000
35 -13.0114 2.00000
36 -12.9562 2.00000
37 -12.9020 2.00000
38 -12.7136 2.00000
39 -12.6135 2.00000
40 -10.0866 2.00000
41 -10.0452 2.00000
42 -9.6125 2.00000
43 -9.5170 2.00000
44 -9.3020 2.00000
45 -9.2108 2.00000
46 -8.4669 2.00000
47 -7.6370 2.00000
48 -7.1829 2.00000
49 -7.0820 2.00000
50 -6.9791 2.00000
51 -6.7727 2.00000
52 -6.6549 2.00000
53 -6.6441 2.00000
54 -6.5205 2.00000
55 -6.3434 2.00000
56 -6.2491 2.00000
57 -6.1594 2.00000
58 -5.9540 2.00000
59 -5.8773 2.00000
60 -5.6419 2.00000
61 -5.5038 2.00000
62 -5.3893 2.00000
63 -5.2222 2.00000
64 -5.0534 2.00000
65 -4.9487 2.00000
66 -4.9148 2.00000
67 -4.7476 2.00000
68 -4.7122 2.00000
69 -4.6272 2.00000
70 -4.5114 2.00000
71 -4.4456 2.00000
72 -4.3721 2.00000
73 -4.2709 2.00000
74 -4.2198 2.00000
75 -4.1447 2.00000
76 -4.0790 2.00000
77 -4.0253 2.00000
78 -3.9723 2.00000
79 -3.9352 2.00000
80 -3.8120 2.00000
81 -3.7845 2.00000
82 -3.7694 2.00000
83 -3.6464 2.00000
84 -3.5639 2.00000
85 -3.5233 2.00000
86 -3.4499 2.00000
87 -3.4013 2.00000
88 -3.3789 2.00000
89 -3.3016 2.00000
90 -3.2886 2.00000
91 -3.2230 2.00000
92 -3.1158 2.00000
93 -3.0704 2.00000
94 -3.0220 2.00000
95 -2.9332 2.00000
96 -2.9050 2.00000
97 -2.8123 2.00000
98 -2.7142 2.00000
99 -2.6433 2.00000
100 -2.6012 2.00000
101 -2.5646 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.826 26.269 0.008 0.019 -0.006 0.016 0.036 -0.012
26.269 36.658 0.012 0.026 -0.009 0.022 0.050 -0.017
0.008 0.012 4.233 -0.002 -0.000 7.891 -0.004 -0.000
0.019 0.026 -0.002 4.226 0.001 -0.004 7.878 0.001
-0.006 -0.009 -0.000 0.001 4.232 -0.000 0.001 7.890
0.016 0.022 7.891 -0.004 -0.000 14.721 -0.007 -0.001
0.036 0.050 -0.004 7.878 0.001 -0.007 14.698 0.002
-0.012 -0.017 -0.000 0.001 7.890 -0.001 0.002 14.719
total augmentation occupancy for first ion, spin component: 1
9.436 -4.820 1.000 2.759 -0.125 -0.389 -0.998 0.060
-4.820 2.845 -0.765 -2.035 0.147 0.266 0.643 -0.060
1.000 -0.765 3.519 0.984 2.157 -1.080 -0.306 -0.799
2.759 -2.035 0.984 4.016 -0.734 -0.309 -1.078 0.240
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0.060 -0.060 -0.799 0.240 -1.715 0.296 -0.077 0.582
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4164.57196 -4068.47940 -3648.20037 436.61386 -260.25898 269.51423
Hartree 2671.62962 2578.95009 2876.26760 26.27578 -184.07724 100.94062
E(xc) -1642.42516 -1641.65481 -1641.96356 0.53427 -0.26124 0.65014
Local -3784.96326 -3720.19004 -4442.19977 -418.66391 441.20397 -346.99595
n-local -105.25630 -103.11115 -97.45733 15.06717 -0.05269 -1.55183
augment 91.05984 88.49422 86.39910 -3.74473 -0.62713 -0.94595
Kinetic 6461.94345 6396.41080 6393.44067 -66.34866 3.70344 -30.64955
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.7938843 7.7973736 3.6640173 -10.2662168 -0.3698607 -9.0382800
in kB 7.3234717 11.9118112 5.5974081 -15.6833881 -0.5650250 -13.8075063
external PRESSURE = 8.2775637 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.109E+02 0.332E+02 -.193E+02 -.128E+02 -.377E+02 0.223E+02 0.176E+01 0.438E+01 -.299E+01 -.176E-03 0.649E-03 0.144E-03
0.448E+02 -.149E+02 0.350E+02 -.485E+02 0.153E+02 -.377E+02 0.360E+01 -.525E+00 0.337E+01 0.424E-03 -.181E-03 0.111E-03
0.314E+01 -.443E+02 0.181E+02 -.556E+01 0.489E+02 -.199E+02 0.249E+01 -.462E+01 0.182E+01 -.772E-03 0.399E-03 -.832E-03
0.216E+02 0.357E+02 0.291E+02 -.243E+02 -.388E+02 -.323E+02 0.292E+01 0.304E+01 0.322E+01 -.172E-03 -.400E-03 0.578E-03
0.163E+02 -.521E+02 -.542E+02 -.171E+02 0.568E+02 0.589E+02 0.741E+00 -.477E+01 -.498E+01 0.138E-03 -.345E-03 -.104E-02
0.308E+02 0.281E+02 0.584E+02 -.334E+02 -.320E+02 -.631E+02 0.262E+01 0.366E+01 0.467E+01 0.846E-03 -.664E-03 -.173E-03
-----------------------------------------------------------------------------------------------
0.591E+02 -.976E+02 -.293E+02 0.000E+00 0.149E-12 -.924E-13 -.591E+02 0.977E+02 0.293E+02 0.456E-03 0.149E-01 -.845E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.10009 6.41797 8.61142 0.100197 0.011062 -0.170965
7.99808 5.45642 8.33988 -0.082785 0.048623 -0.033521
3.40533 4.56704 0.11357 0.756348 -0.246209 -0.461956
2.14058 8.21643 2.71464 -0.042429 -0.000279 -0.026150
6.91583 8.39673 0.24440 0.016839 0.066292 0.061348
6.26885 5.47696 6.83347 -0.136339 0.033099 -0.047230
2.16131 1.18957 5.07361 0.108764 0.071366 0.014318
5.32986 4.58641 2.73144 -0.110648 -0.145589 0.222715
5.47603 1.08682 9.42652 -0.018202 -0.032386 -0.094800
0.15300 4.93920 5.48981 0.055572 0.016473 -0.244872
4.41397 0.08938 6.90057 -0.178056 -0.047993 0.032506
2.26474 2.44712 9.78410 -0.293571 0.073953 -0.063135
10.08368 1.12391 8.92215 -0.145438 0.003999 0.073708
8.59114 8.92380 4.23610 0.001172 -0.118339 -0.089844
6.03232 1.72496 2.10098 0.111560 -0.071988 0.091735
9.96655 7.10604 0.72846 -0.023623 -0.107881 0.046454
8.76643 3.44625 7.39055 0.254725 -0.059000 0.036815
6.16506 2.53119 7.00455 -0.023961 0.136012 -0.077370
1.41035 2.00436 2.32241 0.171351 0.198645 0.160660
5.88416 8.21883 5.45137 0.058014 -0.094415 0.095491
0.25416 9.48691 6.52386 0.109923 0.185739 -0.167309
5.05926 8.98516 2.57987 -0.100869 -0.149440 -0.035359
0.28973 6.93367 7.82522 0.021228 -0.164027 -0.065960
8.30615 5.98528 3.23300 -0.081479 -0.343000 -0.080258
9.24429 1.25612 1.80261 0.191334 0.144826 0.033879
6.06710 7.47056 9.32639 -0.077793 -0.021265 0.196749
3.78114 5.92168 9.40937 -0.130057 0.441954 -0.273151
4.62647 4.60062 1.20877 0.259997 0.027524 -0.051981
2.07989 0.94086 3.43539 -0.210678 0.081438 0.340947
2.42603 1.65489 1.05360 -0.267189 -0.103239 -0.049745
3.63635 3.20542 9.26420 0.225831 0.013757 0.073074
5.60194 3.99499 6.56979 -0.047252 0.063821 -0.106979
6.03862 8.13202 1.60315 0.015227 0.046042 0.145302
6.19321 6.61861 5.63900 -0.004178 -0.063990 0.037774
4.24234 0.43053 8.51209 -0.025192 0.015516 -0.147943
5.13210 1.66352 0.73592 -0.004534 -0.000112 0.047492
8.13624 7.59409 3.41072 0.002965 0.025619 0.075491
6.10576 2.37273 8.61716 0.151064 -0.007447 0.030054
5.35897 1.31019 6.31500 -0.033837 -0.035397 0.002303
0.49771 6.63668 9.43684 0.040090 0.117062 0.042286
1.53526 1.40660 8.75745 -0.001259 0.173297 0.045044
8.81855 6.85007 7.66449 -0.084457 0.020926 -0.023334
1.03082 7.94053 1.49734 0.012918 -0.017372 -0.111510
7.72514 2.42634 6.56356 -0.077262 0.029277 0.119428
9.34476 2.56069 8.65843 -0.021225 0.029400 0.165681
6.84485 5.26413 2.91737 -0.176539 0.081743 -0.229586
4.98191 8.37097 4.09513 -0.128484 -0.245405 -0.022898
5.02658 8.70872 6.78949 -0.059135 0.025115 0.102523
9.82720 8.57656 5.26876 0.009587 -0.089600 0.003011
3.53635 8.84096 1.97646 0.050188 0.090154 -0.000134
5.78937 0.27192 2.79643 -0.081477 -0.093090 0.096461
0.83845 5.81824 6.71424 -0.051086 -0.117144 0.022223
9.92490 3.52083 6.22791 0.095548 0.183214 0.075024
8.99480 5.46159 4.65633 -0.085010 -0.019333 -0.077004
2.79645 2.69792 5.28379 -0.073182 0.035432 0.034044
9.75677 0.67731 0.32419 -0.117376 -0.093099 0.053148
6.81894 10.02415 9.56084 -0.117336 0.034368 -0.037883
9.31260 0.13180 3.23660 -0.093876 -0.128762 0.008479
1.57130 4.11009 0.10008 0.094782 -0.309220 -0.112713
9.30634 10.02059 7.86459 -0.055849 -0.066056 -0.050823
4.01808 5.50783 3.66744 0.236514 0.017432 -0.300250
7.21811 9.42983 5.31636 0.030904 -0.054359 -0.037068
9.38885 5.65630 1.74821 -0.082484 -0.089438 0.097466
8.62052 8.16897 0.46780 0.017637 -0.063914 -0.149024
3.18851 0.00522 5.73673 -0.063137 -0.038403 0.016653
1.34712 4.52198 4.34825 -0.098140 0.060740 0.044824
1.21850 8.33229 7.37990 0.063419 0.198700 0.014345
5.44368 2.91965 3.14389 0.086245 0.149580 0.100160
7.71157 2.03688 1.64301 -0.105826 -0.057413 -0.034479
0.72925 0.87791 5.91043 0.096255 -0.032386 -0.224122
3.68803 4.95875 4.97229 0.068842 0.408264 0.101742
2.58675 4.00363 4.91189 0.081123 0.077456 -0.319523
9.04861 9.10686 0.36532 -0.187777 -0.057963 -0.085907
3.16604 9.28455 5.21835 0.045772 -0.072792 0.001938
2.02187 7.98376 6.84946 0.034261 0.054401 0.018046
5.02424 2.64416 4.03254 0.015405 -0.018364 0.017283
7.72118 2.70773 0.86452 0.003532 0.080484 -0.025497
0.07306 1.65616 6.00456 -0.081067 -0.010204 0.017880
6.99436 9.70494 8.52397 -0.040862 -0.040158 -0.014622
9.36267 0.89565 4.04602 0.001169 -0.026254 -0.082012
1.10260 4.63617 9.41902 0.341448 0.031510 -0.050997
8.44532 0.41992 7.49140 -0.065529 -0.021997 -0.052698
4.46869 6.49387 3.73389 -0.173226 0.273143 0.329732
7.61127 9.61738 6.31529 -0.002224 0.047651 -0.019428
0.11083 5.09284 2.07922 -0.059496 0.027547 0.069582
7.67462 0.49275 9.82818 -0.069063 -0.121851 0.021518
0.20058 9.93888 3.21350 -0.028103 -0.012935 -0.073651
0.80387 4.07869 0.86144 0.194975 0.254767 0.487429
8.96935 9.16897 8.45643 -0.069472 -0.047802 0.014899
3.19504 5.62275 2.90613 -0.157729 -0.094038 0.690969
6.71750 0.17378 4.95457 0.077311 0.005826 0.037857
8.78793 5.01344 1.07761 0.183236 -0.002897 -0.018786
3.56587 5.67556 5.69598 -0.008775 -0.065524 -0.208040
0.91658 3.91143 3.63080 0.061301 -0.293479 -0.017973
-----------------------------------------------------------------------------------
total drift: -0.059703 0.032611 0.062842
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -628.8126589142 eV
energy without entropy= -628.7578283570 energy(sigma->0) = -628.79438206
d Force = 0.1831215E+00[ 0.103E+00, 0.263E+00] d Energy = 0.1832061E+00-0.845E-04
d Force = 0.3166846E+01[ 0.306E+01, 0.328E+01] d Ewald = 0.3167350E+01-0.504E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.183206 1 .order -0.183122 -0.263142 -0.103102
(g-gl).g = 0.463E+00 g.g = 0.605E+00 gl.gl = 0.808E+00
g(Force) = 0.605E+00 g(Stress)= 0.000E+00 ortho =-0.124E-01
gamma = 0.57307
trial = 0.43980
opt step = 0.72314 (harmonic = 0.72314) maximal distance =0.08156365
next E = -628.845785 (d E = -0.21633)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) :-0.1343275E-01 (-0.1262937E+01)
number of electron 378.9999981 magnetization
augmentation part 18.6792789 magnetization
free energy = -0.628826094357E+03 energy without entropy= -0.628771261779E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 2) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) :-0.2372903E-01 (-0.3058777E-01)
number of electron 378.9999981 magnetization
augmentation part 18.6837514 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8984
0.8984
free energy = -0.628849823390E+03 energy without entropy= -0.628794981016E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 3) ---------------------------------------
eigenvalue-minimisations : 4608
total energy-change (2. order) : 0.3455168E-02 (-0.7603468E-03)
number of electron 378.9999980 magnetization
augmentation part 18.6825250 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4152
1.0378 1.7926
free energy = -0.628846368221E+03 energy without entropy= -0.628791521513E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 4) ---------------------------------------
eigenvalue-minimisations : 4520
total energy-change (2. order) : 0.1296577E-02 (-0.6861060E-03)
number of electron 378.9999980 magnetization
augmentation part 18.6806749 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2467
1.9419 0.9612 0.8369
free energy = -0.628845071644E+03 energy without entropy= -0.628790220948E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 5) ---------------------------------------
eigenvalue-minimisations : 4528
total energy-change (2. order) : 0.7484588E-05 (-0.1453584E-03)
number of electron 378.9999980 magnetization
augmentation part 18.6813195 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2477
2.2183 0.9877 0.9877 0.7972
free energy = -0.628845064160E+03 energy without entropy= -0.628790212378E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 6) ---------------------------------------
eigenvalue-minimisations : 4496
total energy-change (2. order) : 0.1226967E-04 (-0.5305011E-04)
number of electron 378.9999980 magnetization
augmentation part 18.6816310 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2369
2.2914 1.0153 1.0153 0.9312 0.9312
free energy = -0.628845051890E+03 energy without entropy= -0.628790199530E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 7) ---------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) : 0.1098689E-04 (-0.5586490E-05)
number of electron 378.9999980 magnetization
augmentation part 18.6817588 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3053
2.4856 0.9857 0.9857 1.4640 1.1771 0.7337
free energy = -0.628845040903E+03 energy without entropy= -0.628790187606E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 8) ---------------------------------------
eigenvalue-minimisations : 3448
total energy-change (2. order) : 0.7017079E-05 (-0.2468403E-05)
number of electron 378.9999980 magnetization
augmentation part 18.6817588 magnetization
free energy = -0.628845033886E+03 energy without entropy= -0.628790179805E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.9619 2 -84.8834 3 -86.9301 4 -86.0288 5 -86.5268
6 -86.3714 7 -86.3958 8 -86.3004 9 -86.4770 10 -86.6403
11 -86.9912 12 -86.3612 13 -86.5494 14 -85.8977 15 -86.6375
16 -86.4038 17 -86.1595 18 -86.7042 19 -85.9968 20 -86.6636
21 -85.8930 22 -87.0503 23 -86.6246 24 -86.5548 25 -86.3601
26 -73.1544 27 -73.3252 28 -72.8282 29 -72.7819 30 -72.5661
31 -72.3514 32 -72.8819 33 -72.6880 34 -73.0713 35 -72.8843
36 -72.6516 37 -72.5333 38 -72.6044 39 -73.0186 40 -72.4936
41 -72.8159 42 -72.1304 43 -72.6270 44 -72.5861 45 -72.5754
46 -72.5405 47 -73.0106 48 -73.0203 49 -72.2338 50 -72.6321
51 -73.0149 52 -72.6861 53 -72.4961 54 -72.6062 55 -73.0536
56 -73.0823 57 -50.0440 58 -50.2859 59 -50.1811 60 -49.9767
61 -50.6649 62 -49.8942 63 -50.0821 64 -64.8615 65 -65.0141
66 -64.7037 67 -64.7715 68 -64.7585 69 -65.3404 70 -64.6390
71 -64.7081 72 -29.9207 73 -35.6682 74 -36.0434 75 -35.7968
76 -35.6873 77 -36.1525 78 -35.5968 79 -34.5443 80 -34.5464
81 -34.1840 82 -34.5299 83 -33.9987 84 -34.4156 85 -34.3070
86 -34.4351 87 -34.4706 88 -34.4185 89 -34.3413 90 -33.6123
91 -34.2028 92 -34.1030 93 -35.3271 94 -35.5181
E-fermi : 4.3155 XC(G=0): -9.0560 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.3031 2.00000
2 -18.0370 2.00000
3 -17.8886 2.00000
4 -17.7626 2.00000
5 -17.6501 2.00000
6 -17.6264 2.00000
7 -17.5818 2.00000
8 -17.4355 2.00000
9 -17.3905 2.00000
10 -17.2040 2.00000
11 -17.1658 2.00000
12 -17.1564 2.00000
13 -17.1010 2.00000
14 -16.9096 2.00000
15 -16.8777 2.00000
16 -16.8119 2.00000
17 -16.8108 2.00000
18 -16.7167 2.00000
19 -16.7073 2.00000
20 -16.6375 2.00000
21 -16.6165 2.00000
22 -16.5337 2.00000
23 -16.5252 2.00000
24 -16.4375 2.00000
25 -16.3716 2.00000
26 -16.3187 2.00000
27 -16.2670 2.00000
28 -16.2174 2.00000
29 -16.1954 2.00000
30 -16.1404 2.00000
31 -15.8297 2.00000
32 -13.9839 2.00000
33 -13.4903 2.00000
34 -13.3454 2.00000
35 -12.9951 2.00000
36 -12.9652 2.00000
37 -12.9193 2.00000
38 -12.7242 2.00000
39 -12.6190 2.00000
40 -10.0807 2.00000
41 -10.0487 2.00000
42 -9.5956 2.00000
43 -9.5224 2.00000
44 -9.3150 2.00000
45 -9.1625 2.00000
46 -8.4804 2.00000
47 -7.6735 2.00000
48 -7.2086 2.00000
49 -6.9880 2.00000
50 -6.9711 2.00000
51 -6.8087 2.00000
52 -6.6742 2.00000
53 -6.6156 2.00000
54 -6.5576 2.00000
55 -6.3881 2.00000
56 -6.1976 2.00000
57 -6.1899 2.00000
58 -5.9417 2.00000
59 -5.8158 2.00000
60 -5.6228 2.00000
61 -5.4452 2.00000
62 -5.3145 2.00000
63 -5.2990 2.00000
64 -5.0786 2.00000
65 -4.8909 2.00000
66 -4.8815 2.00000
67 -4.7969 2.00000
68 -4.6699 2.00000
69 -4.5887 2.00000
70 -4.5683 2.00000
71 -4.4534 2.00000
72 -4.3886 2.00000
73 -4.3732 2.00000
74 -4.2511 2.00000
75 -4.1161 2.00000
76 -4.0975 2.00000
77 -4.0457 2.00000
78 -4.0003 2.00000
79 -3.9260 2.00000
80 -3.8355 2.00000
81 -3.7673 2.00000
82 -3.7121 2.00000
83 -3.6447 2.00000
84 -3.5998 2.00000
85 -3.5547 2.00000
86 -3.4786 2.00000
87 -3.4003 2.00000
88 -3.3554 2.00000
89 -3.3126 2.00000
90 -3.2931 2.00000
91 -3.2121 2.00000
92 -3.1416 2.00000
93 -3.0318 2.00000
94 -3.0166 2.00000
95 -2.8940 2.00000
96 -2.8814 2.00000
97 -2.8058 2.00000
98 -2.7487 2.00000
99 -2.6697 2.00000
100 -2.6571 2.00000
101 -2.6001 2.00000
102 -2.5480 2.00000
103 -2.5010 2.00000
104 -2.4173 2.00000
105 -2.3127 2.00000
106 -2.2668 2.00000
107 -2.2224 2.00000
108 -2.1744 2.00000
109 -2.1172 2.00000
110 -2.0885 2.00000
111 -2.0138 2.00000
112 -1.9065 2.00000
113 -1.8594 2.00000
114 -1.8433 2.00000
115 -1.7169 2.00000
116 -1.6957 2.00000
117 -1.6638 2.00000
118 -1.6358 2.00000
119 -1.5976 2.00000
120 -1.5369 2.00000
121 -1.4871 2.00000
122 -1.4642 2.00000
123 -1.4235 2.00000
124 -1.3688 2.00000
125 -1.3280 2.00000
126 -1.2610 2.00000
127 -1.2295 2.00000
128 -1.1438 2.00000
129 -1.1148 2.00000
130 -1.0649 2.00000
131 -1.0262 2.00000
132 -0.9846 2.00000
133 -0.9687 2.00000
134 -0.8893 2.00000
135 -0.8318 2.00000
136 -0.8172 2.00000
137 -0.7969 2.00000
138 -0.7656 2.00000
139 -0.7078 2.00000
140 -0.6308 2.00000
141 -0.6008 2.00000
142 -0.5784 2.00000
143 -0.5248 2.00000
144 -0.5002 2.00000
145 -0.4696 2.00000
146 -0.4158 2.00000
147 -0.4026 2.00000
148 -0.3696 2.00000
149 -0.3485 2.00000
150 -0.2934 2.00000
151 -0.2731 2.00000
152 -0.2019 2.00000
153 -0.1677 2.00000
154 -0.1168 2.00000
155 -0.0649 2.00000
156 -0.0575 2.00000
157 -0.0213 2.00000
158 0.0309 2.00000
159 0.0692 2.00000
160 0.1174 2.00000
161 0.1822 2.00000
162 0.1866 2.00000
163 0.2492 2.00000
164 0.2866 2.00000
165 0.3089 2.00000
166 0.4419 2.00000
167 0.4771 2.00000
168 0.5137 2.00000
169 0.5516 2.00000
170 0.6072 2.00000
171 0.6574 2.00000
172 0.6987 2.00000
173 0.7900 2.00000
174 0.8347 2.00000
175 0.8808 2.00000
176 0.9026 2.00000
177 1.0338 2.00000
178 1.1871 2.00000
179 1.3304 2.00000
180 1.4156 2.00000
181 1.5728 2.00000
182 1.6703 2.00000
183 1.6999 2.00000
184 1.8049 2.00000
185 1.9101 2.00000
186 2.3584 2.00000
187 2.5888 2.00000
188 3.1350 2.00000
189 3.4622 2.00000
190 4.3231 0.93558
191 5.3329 -0.00000
192 6.0746 -0.00000
193 6.1423 -0.00000
194 6.6490 -0.00000
195 6.8172 -0.00000
196 6.8989 -0.00000
197 7.0794 -0.00000
198 7.1320 -0.00000
199 7.3332 -0.00000
200 7.5037 -0.00000
201 7.7423 -0.00000
202 7.9451 -0.00000
203 8.0401 -0.00000
204 8.0610 -0.00000
205 8.1708 -0.00000
206 8.2812 -0.00000
207 8.3516 -0.00000
208 8.3650 -0.00000
209 8.4394 -0.00000
210 8.6344 -0.00000
211 8.6768 -0.00000
212 8.7948 -0.00000
213 8.8050 -0.00000
214 8.8705 -0.00000
215 8.9357 -0.00000
216 8.9884 -0.00000
217 9.0631 -0.00000
218 9.1447 -0.00000
219 9.1801 -0.00000
220 9.2545 -0.00000
221 9.3359 -0.00000
222 9.3649 -0.00000
223 9.4840 -0.00000
224 9.5187 -0.00000
225 9.5544 -0.00000
226 9.5939 -0.00000
227 9.7030 0.00000
228 9.7720 0.00000
229 9.8750 0.00000
230 9.9107 0.00000
231 9.9596 0.00000
232 9.9994 0.00000
233 10.0712 0.00000
234 10.0924 0.00000
235 10.1848 0.00000
236 10.2524 0.00000
237 10.3234 0.00000
238 10.3456 0.00000
239 10.4040 0.00000
240 10.4350 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2957 2.00000
2 -18.0379 2.00000
3 -17.8986 2.00000
4 -17.7944 2.00000
5 -17.6582 2.00000
6 -17.5951 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4160.72641 -4072.50742 -3649.94252 439.96748 -260.11319 274.41343
Hartree 2675.29311 2576.09366 2873.28682 26.57403 -185.30519 101.48593
E(xc) -1642.40520 -1641.59727 -1641.93595 0.51606 -0.25533 0.64497
Local -3792.77008 -3713.41081 -4437.26938 -422.08662 442.35789 -351.81241
n-local -105.09619 -103.16651 -97.24494 15.46498 0.07939 -1.25725
augment 91.07841 88.50288 86.39099 -3.76528 -0.63983 -1.00153
Kinetic 6462.59140 6395.61263 6392.91664 -66.59594 3.22348 -31.23079
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 5.3427009 6.9048284 3.5793328 -9.9252961 -0.6527726 -8.7576441
in kB 8.1618822 10.5482969 5.4680382 -15.1625739 -0.9972209 -13.3787873
external PRESSURE = 8.0594058 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
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0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.621E+02 0.268E+02 0.260E+02 0.678E+02 -.291E+02 -.296E+02 -.559E+01 0.230E+01 0.355E+01 0.729E-03 0.757E-03 -.104E-02
0.170E+02 0.138E+02 -.471E+02 -.199E+02 -.157E+02 0.533E+02 0.291E+01 0.186E+01 -.619E+01 -.600E-03 -.745E-03 -.813E-03
-.122E+02 -.602E+02 0.377E+02 0.123E+02 0.649E+02 -.430E+02 -.941E-01 -.459E+01 0.527E+01 -.110E-02 -.993E-03 0.893E-03
0.370E+02 -.359E+02 0.787E+01 -.415E+02 0.415E+02 -.718E+01 0.444E+01 -.552E+01 -.661E+00 0.732E-03 -.697E-03 -.777E-03
-.882E+01 0.189E+02 0.394E+02 0.965E+01 -.205E+02 -.445E+02 -.887E+00 0.156E+01 0.501E+01 -.639E-03 0.735E-03 0.242E-03
0.637E+01 -.433E+02 -.208E+02 -.608E+01 0.467E+02 0.245E+02 -.285E+00 -.349E+01 -.376E+01 0.287E-04 -.490E-04 -.589E-03
0.194E+02 -.179E+02 0.265E+02 -.217E+02 0.207E+02 -.307E+02 0.252E+01 -.271E+01 0.415E+01 0.103E-02 -.765E-03 0.463E-03
0.312E+02 -.113E+02 0.163E+02 -.356E+02 0.142E+02 -.182E+02 0.429E+01 -.289E+01 0.189E+01 -.390E-03 -.451E-04 -.206E-03
0.276E+01 -.285E+02 0.556E+01 -.635E+00 0.338E+02 -.492E+01 -.238E+01 -.522E+01 -.298E+00 -.586E-03 0.208E-03 -.352E-03
-.150E+02 -.717E+01 -.359E+02 0.169E+02 0.814E+01 0.408E+02 -.200E+01 -.959E+00 -.498E+01 -.552E-03 0.540E-03 -.614E-03
-.351E+02 0.269E+02 -.959E+01 0.394E+02 -.296E+02 0.113E+02 -.434E+01 0.269E+01 -.165E+01 0.785E-03 -.527E-03 0.354E-03
-.283E+02 -.217E+02 -.109E+02 0.325E+02 0.247E+02 0.122E+02 -.426E+01 -.316E+01 -.134E+01 -.731E-03 0.343E-03 0.790E-03
-.358E+02 0.161E+02 0.776E+01 0.408E+02 -.178E+02 -.785E+01 -.501E+01 0.166E+01 0.180E-01 0.496E-03 0.491E-03 -.842E-04
0.354E+02 -.569E+01 -.360E+02 -.393E+02 0.583E+01 0.405E+02 0.409E+01 0.907E-01 -.395E+01 0.111E-02 -.806E-03 0.102E-02
0.109E+02 0.333E+02 -.192E+02 -.127E+02 -.377E+02 0.222E+02 0.175E+01 0.436E+01 -.299E+01 -.218E-03 0.806E-03 0.925E-04
0.448E+02 -.147E+02 0.350E+02 -.486E+02 0.151E+02 -.377E+02 0.361E+01 -.457E+00 0.338E+01 0.616E-03 -.204E-03 0.317E-03
0.300E+01 -.442E+02 0.183E+02 -.535E+01 0.487E+02 -.200E+02 0.246E+01 -.459E+01 0.180E+01 -.931E-03 0.461E-03 -.997E-03
0.215E+02 0.358E+02 0.292E+02 -.242E+02 -.389E+02 -.325E+02 0.291E+01 0.305E+01 0.324E+01 -.221E-03 -.552E-03 0.704E-03
0.163E+02 -.520E+02 -.533E+02 -.170E+02 0.563E+02 0.577E+02 0.732E+00 -.469E+01 -.479E+01 0.305E-04 -.178E-03 -.112E-02
0.309E+02 0.283E+02 0.581E+02 -.334E+02 -.322E+02 -.627E+02 0.260E+01 0.368E+01 0.462E+01 0.103E-02 -.941E-03 -.340E-03
-----------------------------------------------------------------------------------------------
0.613E+02 -.963E+02 -.243E+02 0.355E-13 -.519E-12 0.277E-12 -.613E+02 0.963E+02 0.243E+02 -.331E-01 0.805E-02 -.777E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.10333 6.41320 8.61220 -0.070384 -0.040459 -0.153110
7.99695 5.45856 8.34054 -0.098032 0.006314 -0.054935
3.41863 4.56002 0.11288 0.289274 -0.015931 -0.989929
2.14123 8.21541 2.71397 -0.083422 -0.009326 -0.063947
6.91393 8.39564 0.24374 -0.017615 0.031527 0.071246
6.26358 5.47955 6.83661 -0.061594 0.013365 -0.063642
2.16376 1.19930 5.07371 0.049458 -0.186594 0.086731
5.32137 4.58407 2.72554 0.031622 -0.001515 0.416932
5.47477 1.08719 9.42890 0.037657 -0.104173 -0.345505
0.15821 4.93856 5.48798 -0.294097 0.027436 -0.233556
4.41200 0.09155 6.89876 -0.131469 -0.096628 0.134076
2.26719 2.44794 9.78067 -0.577523 -0.131537 -0.138086
10.08154 1.11985 8.92341 -0.243996 0.145769 0.030576
8.59265 8.92317 4.23812 -0.115282 -0.327405 -0.235679
6.03066 1.72080 2.09804 0.120752 0.181603 0.185306
9.96666 7.10727 0.72804 -0.069228 -0.222302 0.026182
8.76405 3.44328 7.39505 0.317237 0.036349 0.005210
6.16434 2.53111 7.00596 0.079615 0.236517 -0.133080
1.41192 2.00754 2.31977 0.087901 0.184690 0.213345
5.88270 8.22124 5.45143 0.112809 -0.247698 0.226874
0.25569 9.48864 6.52168 0.098673 0.150955 -0.153588
5.05830 8.98988 2.58361 -0.072158 -0.397984 -0.112208
0.29134 6.93766 7.82394 -0.063047 -0.320664 -0.025251
8.30162 5.98496 3.22860 -0.053262 -0.588218 -0.073451
9.24372 1.25673 1.80220 0.198796 0.106538 0.030742
6.05709 7.46851 9.33134 0.026868 0.093305 0.255399
3.77139 5.92808 9.40132 -0.035146 0.203367 -0.172857
4.60747 4.59862 1.20873 0.688529 0.014293 0.264451
2.07501 0.94295 3.43675 -0.163500 0.136317 0.328361
2.41907 1.65431 1.05039 -0.188785 -0.157173 -0.084077
3.63561 3.19531 9.26075 0.480713 0.090944 -0.015062
5.60307 3.99597 6.56930 -0.055894 -0.008679 -0.086963
6.04087 8.13425 1.60555 -0.066838 0.114256 0.233573
6.19144 6.61777 5.64080 -0.024786 0.048504 -0.005067
4.24075 0.43148 8.51294 -0.009488 0.025952 -0.191513
5.12898 1.66272 0.73276 -0.014185 0.063753 0.248449
8.13717 7.58474 3.41059 0.000599 0.514750 0.202030
6.11366 2.36904 8.61560 0.073989 -0.033017 0.178311
5.36159 1.31130 6.31716 -0.128864 -0.119503 -0.054141
0.50031 6.63590 9.43717 -0.000201 0.146981 -0.024633
1.52821 1.40332 8.75133 0.223836 0.325810 0.199574
8.81650 6.85010 7.66175 0.046867 0.049004 -0.010080
1.03028 7.93946 1.49480 0.088077 0.041445 -0.038466
7.72616 2.42377 6.56760 -0.121650 0.014461 0.079149
9.34509 2.56378 8.66348 0.014345 -0.103658 0.210386
6.83884 5.26290 2.90695 -0.179921 0.082150 -0.251117
4.98020 8.36730 4.09851 -0.154493 -0.139838 -0.178597
5.02592 8.70944 6.79023 -0.069965 0.068847 0.099063
9.82728 8.57351 5.26701 0.088020 -0.060811 0.093006
3.53719 8.84215 1.97689 0.045116 0.103359 0.016532
5.78679 0.27339 2.79639 -0.064586 -0.086421 0.155708
0.84107 5.81566 6.71446 -0.060547 -0.022747 0.047625
9.92522 3.52123 6.23319 0.105245 0.253353 0.020778
8.99162 5.46249 4.65083 0.114969 -0.145791 0.085018
2.80253 2.70271 5.29093 -0.106182 -0.055680 0.034116
9.75083 0.67334 0.32277 -0.104902 -0.098072 0.116405
6.81775 10.02208 9.56112 -0.135579 0.064294 -0.059528
9.31130 0.12876 3.23573 -0.081833 -0.063442 -0.025899
1.58905 4.11396 0.09994 0.068243 -0.344567 -0.016822
9.30470 10.01978 7.86367 -0.040270 -0.091117 -0.080926
4.01893 5.51402 3.67304 0.268865 -0.018903 -0.464188
7.21852 9.42815 5.31852 0.038170 0.052507 -0.057636
9.38951 5.65551 1.74989 -0.026335 -0.068664 0.034213
8.61683 8.16457 0.46501 0.115675 0.072074 -0.161287
3.18592 0.00216 5.73757 -0.125339 0.119737 -0.043512
1.34710 4.52062 4.34601 -0.015712 -0.020881 0.011805
1.22111 8.33403 7.38103 -0.000209 0.264254 -0.014356
5.44255 2.92189 3.14541 0.070714 -0.018041 0.007634
7.71080 2.03717 1.64144 -0.171036 -0.118605 0.031131
0.72659 0.87870 5.90448 0.207849 -0.061122 -0.238677
3.68830 4.95133 4.97205 0.178852 0.890247 0.346142
2.58730 4.00464 4.91386 -0.006860 0.086752 -0.373362
9.04626 9.10596 0.36212 -0.244188 -0.170192 -0.070381
3.16657 9.28283 5.21678 0.034210 -0.057857 0.000568
2.02316 7.98577 6.85069 0.078603 0.037514 -0.002220
5.02151 2.65045 4.03662 0.051108 -0.011562 -0.052495
7.71985 2.70866 0.86565 0.010806 0.123948 -0.074941
0.07175 1.65459 6.00485 -0.135533 0.062145 0.029185
6.99361 9.70382 8.52325 -0.054344 -0.029875 0.005775
9.36304 0.89568 4.04308 -0.000516 -0.049098 -0.080765
1.12158 4.63752 9.42120 0.277742 0.097190 -0.115450
8.44436 0.42013 7.49003 -0.066233 -0.027174 -0.044584
4.46838 6.50582 3.73674 -0.252198 0.089419 0.339704
7.61446 9.62107 6.31715 -0.034340 0.016512 -0.069719
0.11401 5.09316 2.07884 -0.094235 0.042754 0.079811
7.67347 0.49087 9.82827 -0.071099 -0.127818 0.021519
0.20000 9.93780 3.21105 -0.032320 -0.014166 -0.070990
0.83583 4.09811 0.87359 0.129970 0.228954 0.481974
8.96887 9.16820 8.45761 -0.069775 -0.036341 -0.014110
3.19524 5.61481 2.91065 -0.165630 -0.033180 0.697189
6.71863 0.17506 4.95535 0.114746 -0.056628 0.059034
8.79186 5.01325 1.07748 0.171578 -0.025094 -0.043584
3.56257 5.68033 5.69530 0.022081 -0.338282 -0.379263
0.91853 3.90348 3.63115 0.064447 -0.255787 0.002395
-----------------------------------------------------------------------------------
total drift: -0.053249 0.031102 0.061088
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -628.8450338860 eV
energy without entropy= -628.7901798053 energy(sigma->0) = -628.82674919
d Force = 0.3228038E-01[-0.186E-02, 0.664E-01] d Energy = 0.3237497E-01-0.946E-04
d Force = 0.1924391E+01[ 0.188E+01, 0.197E+01] d Ewald = 0.1924523E+01-0.133E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) :-0.1171697E+00 (-0.2893623E+01)
number of electron 379.0000027 magnetization
augmentation part 18.6791693 magnetization
free energy = -0.628962210634E+03 energy without entropy= -0.628907289090E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 2) ---------------------------------------
eigenvalue-minimisations : 4496
total energy-change (2. order) :-0.4973611E-01 (-0.6234010E-01)
number of electron 379.0000027 magnetization
augmentation part 18.6842426 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8721
0.8721
free energy = -0.629011946742E+03 energy without entropy= -0.628957033831E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 3) ---------------------------------------
eigenvalue-minimisations : 4608
total energy-change (2. order) : 0.5008916E-02 (-0.1526224E-02)
number of electron 379.0000026 magnetization
augmentation part 18.6812384 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4299
1.0255 1.8342
free energy = -0.629006937826E+03 energy without entropy= -0.628952030718E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 4) ---------------------------------------
eigenvalue-minimisations : 4504
total energy-change (2. order) : 0.1916330E-02 (-0.1175611E-02)
number of electron 379.0000026 magnetization
augmentation part 18.6771965 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2960
2.1271 0.8804 0.8804
free energy = -0.629005021496E+03 energy without entropy= -0.628950113198E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 5) ---------------------------------------
eigenvalue-minimisations : 4528
total energy-change (2. order) :-0.9737808E-04 (-0.2792789E-03)
number of electron 379.0000026 magnetization
augmentation part 18.6783419 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2450
2.2840 0.8512 0.9224 0.9224
free energy = -0.629005118874E+03 energy without entropy= -0.628950211134E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 6) ---------------------------------------
eigenvalue-minimisations : 4520
total energy-change (2. order) : 0.3486316E-04 (-0.9465890E-04)
number of electron 379.0000026 magnetization
augmentation part 18.6788776 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2650
2.2994 1.0682 1.0682 0.9446 0.9446
free energy = -0.629005084011E+03 energy without entropy= -0.628950177075E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 7) ---------------------------------------
eigenvalue-minimisations : 4424
total energy-change (2. order) : 0.1441415E-04 (-0.9839857E-05)
number of electron 379.0000026 magnetization
augmentation part 18.6792011 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3305
2.5614 1.4938 1.2404 0.8146 0.9365 0.9365
free energy = -0.629005069597E+03 energy without entropy= -0.628950161387E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 8) ---------------------------------------
eigenvalue-minimisations : 3712
total energy-change (2. order) : 0.2329321E-05 (-0.3031555E-05)
number of electron 379.0000026 magnetization
augmentation part 18.6792011 magnetization
free energy = -0.629005067267E+03 energy without entropy= -0.628950158505E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.9842 2 -84.8922 3 -86.8982 4 -86.0365 5 -86.5210
6 -86.3755 7 -86.3824 8 -86.2805 9 -86.4680 10 -86.6884
11 -86.9738 12 -86.3756 13 -86.5730 14 -85.8514 15 -86.6186
16 -86.4243 17 -86.1904 18 -86.7068 19 -86.0197 20 -86.6675
21 -85.8716 22 -86.9961 23 -86.6289 24 -86.6159 25 -86.3542
26 -73.1513 27 -73.3475 28 -72.8552 29 -72.7900 30 -72.5630
31 -72.3756 32 -72.9146 33 -72.6616 34 -73.1022 35 -72.8896
36 -72.5951 37 -72.5082 38 -72.5842 39 -72.9799 40 -72.4837
41 -72.8501 42 -72.1253 43 -72.6254 44 -72.5949 45 -72.6140
46 -72.5647 47 -72.9783 48 -73.0115 49 -72.1846 50 -72.6206
51 -72.9603 52 -72.6808 53 -72.5244 54 -72.6508 55 -73.0774
56 -73.0864 57 -50.0305 58 -50.2541 59 -50.1431 60 -49.9788
61 -50.6384 62 -49.8685 63 -50.1209 64 -64.8593 65 -65.0092
66 -64.7744 67 -64.7361 68 -64.7626 69 -65.3228 70 -64.6369
71 -64.6707 72 -29.9607 73 -35.6966 74 -36.0082 75 -35.7399
76 -35.6807 77 -36.1014 78 -35.5529 79 -34.5311 80 -34.5090
81 -34.1693 82 -34.5160 83 -33.9538 84 -34.3757 85 -34.3664
86 -34.4303 87 -34.4329 88 -34.3583 89 -34.3277 90 -33.6937
91 -34.1705 92 -34.1625 93 -35.5125 94 -35.5366
E-fermi : 4.2636 XC(G=0): -9.0560 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2882 2.00000
2 -18.0122 2.00000
3 -17.8972 2.00000
4 -17.7750 2.00000
5 -17.6345 2.00000
6 -17.6324 2.00000
7 -17.5972 2.00000
8 -17.4315 2.00000
9 -17.3989 2.00000
10 -17.2010 2.00000
11 -17.1571 2.00000
12 -17.1383 2.00000
13 -17.0993 2.00000
14 -16.8992 2.00000
15 -16.8786 2.00000
16 -16.8412 2.00000
17 -16.8064 2.00000
18 -16.7249 2.00000
19 -16.7038 2.00000
20 -16.6397 2.00000
21 -16.6165 2.00000
22 -16.5245 2.00000
23 -16.4994 2.00000
24 -16.4125 2.00000
25 -16.3907 2.00000
26 -16.3231 2.00000
27 -16.2771 2.00000
28 -16.2231 2.00000
29 -16.1971 2.00000
30 -16.1387 2.00000
31 -15.8170 2.00000
32 -13.9750 2.00000
33 -13.4755 2.00000
34 -13.3162 2.00000
35 -13.0048 2.00000
36 -12.9828 2.00000
37 -12.8958 2.00000
38 -12.7231 2.00000
39 -12.5994 2.00000
40 -10.0676 2.00000
41 -10.0102 2.00000
42 -9.6141 2.00000
43 -9.5029 2.00000
44 -9.2984 2.00000
45 -9.1798 2.00000
46 -8.5028 2.00000
47 -7.6653 2.00000
48 -7.2120 2.00000
49 -6.9891 2.00000
50 -6.9487 2.00000
51 -6.8135 2.00000
52 -6.6763 2.00000
53 -6.6073 2.00000
54 -6.5466 2.00000
55 -6.3910 2.00000
56 -6.2035 2.00000
57 -6.1898 2.00000
58 -5.9568 2.00000
59 -5.8052 2.00000
60 -5.5983 2.00000
61 -5.4437 2.00000
62 -5.3081 2.00000
63 -5.2878 2.00000
64 -5.0823 2.00000
65 -4.8857 2.00000
66 -4.8694 2.00000
67 -4.7939 2.00000
68 -4.6794 2.00000
69 -4.6001 2.00000
70 -4.5546 2.00000
71 -4.4571 2.00000
72 -4.3890 2.00000
73 -4.3726 2.00000
74 -4.2600 2.00000
75 -4.1132 2.00000
76 -4.0933 2.00000
77 -4.0320 2.00000
78 -3.9874 2.00000
79 -3.9113 2.00000
80 -3.8244 2.00000
81 -3.7618 2.00000
82 -3.7082 2.00000
83 -3.6214 2.00000
84 -3.5876 2.00000
85 -3.5451 2.00000
86 -3.4759 2.00000
87 -3.3864 2.00000
88 -3.3528 2.00000
89 -3.3093 2.00000
90 -3.2914 2.00000
91 -3.2250 2.00000
92 -3.1357 2.00000
93 -3.0519 2.00000
94 -3.0142 2.00000
95 -2.8886 2.00000
96 -2.8684 2.00000
97 -2.8053 2.00000
98 -2.7443 2.00000
99 -2.6816 2.00000
100 -2.6508 2.00000
101 -2.5885 2.00000
102 -2.5438 2.00000
103 -2.5157 2.00000
104 -2.4099 2.00000
105 -2.3132 2.00000
106 -2.2640 2.00000
107 -2.2175 2.00000
108 -2.1816 2.00000
109 -2.1232 2.00000
110 -2.0953 2.00000
111 -2.0149 2.00000
112 -1.9031 2.00000
113 -1.8640 2.00000
114 -1.8479 2.00000
115 -1.7153 2.00000
116 -1.6943 2.00000
117 -1.6735 2.00000
118 -1.6351 2.00000
119 -1.6183 2.00000
120 -1.5377 2.00000
121 -1.4942 2.00000
122 -1.4507 2.00000
123 -1.4143 2.00000
124 -1.3638 2.00000
125 -1.3255 2.00000
126 -1.2552 2.00000
127 -1.2397 2.00000
128 -1.1404 2.00000
129 -1.1135 2.00000
130 -1.0645 2.00000
131 -1.0221 2.00000
132 -0.9736 2.00000
133 -0.9686 2.00000
134 -0.8973 2.00000
135 -0.8414 2.00000
136 -0.8167 2.00000
137 -0.7968 2.00000
138 -0.7669 2.00000
139 -0.7086 2.00000
140 -0.6341 2.00000
141 -0.6024 2.00000
142 -0.5686 2.00000
143 -0.5269 2.00000
144 -0.4900 2.00000
145 -0.4756 2.00000
146 -0.4230 2.00000
147 -0.4120 2.00000
148 -0.3630 2.00000
149 -0.3451 2.00000
150 -0.2913 2.00000
151 -0.2718 2.00000
152 -0.1986 2.00000
153 -0.1627 2.00000
154 -0.1172 2.00000
155 -0.0704 2.00000
156 -0.0492 2.00000
157 -0.0175 2.00000
158 0.0253 2.00000
159 0.0591 2.00000
160 0.1400 2.00000
161 0.1882 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4161.23614 -4073.81609 -3654.10420 436.99605 -249.19745 281.65628
Hartree 2678.37929 2572.61271 2868.51684 28.74260 -184.17981 104.49144
E(xc) -1642.32860 -1641.53447 -1641.87356 0.52624 -0.25760 0.65734
Local -3795.95085 -3708.48268 -4428.11639 -422.39971 431.88417 -361.80222
n-local -105.60970 -102.79604 -97.29249 15.08884 0.61096 -1.34355
augment 91.15200 88.47660 86.39886 -3.73569 -0.68828 -1.04859
Kinetic 6463.25317 6394.32049 6392.20085 -66.06757 1.94519 -31.37799
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 5.0368382 6.1581922 3.1075787 -10.8492435 0.1171844 -8.7672834
in kB 7.6946250 9.4076835 4.7473537 -16.5740603 0.1790191 -13.3935130
external PRESSURE = 7.2832207 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.240E+02 0.586E+02 0.187E+02 0.232E+02 -.557E+02 -.179E+02 0.816E+00 -.292E+01 -.887E+00 0.572E-03 -.359E-02 0.202E-02
-.135E+02 0.484E+02 -.871E+01 0.101E+02 -.567E+02 0.110E+02 0.340E+01 0.825E+01 -.239E+01 0.904E-03 -.447E-02 -.101E-02
0.466E+02 0.579E+02 0.382E+01 -.485E+02 -.532E+02 -.620E-01 0.187E+01 -.472E+01 -.381E+01 -.184E-02 0.304E-02 0.174E-04
0.209E+02 -.705E+02 0.121E+03 -.149E+02 0.856E+02 -.128E+03 -.605E+01 -.152E+02 0.643E+01 -.130E-02 -.333E-03 0.408E-03
-.120E+03 -.705E+00 -.654E+02 0.122E+03 0.113E+02 0.819E+02 -.196E+01 -.106E+02 -.165E+02 -.111E-02 -.249E-02 -.177E-02
-.303E+02 -.993E+01 -.471E+02 0.339E+02 0.115E+02 0.440E+02 -.357E+01 -.169E+01 0.319E+01 -.316E-03 0.598E-02 0.222E-02
-.708E+02 -.907E+02 -.528E+02 0.707E+02 0.875E+02 0.624E+02 0.169E+00 0.320E+01 -.967E+01 0.162E-02 0.569E-02 0.190E-02
0.225E+02 -.122E+02 0.178E+02 -.189E+02 0.851E+01 -.164E+02 -.367E+01 0.387E+01 -.146E+01 0.134E-03 0.526E-02 -.999E-03
-.188E+01 -.456E+02 -.680E+02 0.160E+02 0.314E+02 0.744E+02 -.141E+02 0.143E+02 -.685E+01 -.188E-02 -.928E-03 0.270E-02
0.113E+02 -.383E+02 0.475E+01 -.111E+02 0.411E+02 -.554E+01 -.787E-03 -.259E+01 0.656E+00 -.104E-02 0.223E-03 0.427E-03
-.267E+02 -.357E+02 0.195E+00 0.294E+02 0.417E+02 -.863E+00 -.280E+01 -.609E+01 0.597E+00 0.179E-03 -.175E-03 -.597E-04
0.169E+02 0.646E+02 0.309E+02 -.170E+02 -.705E+02 -.345E+02 0.462E-01 0.600E+01 0.361E+01 -.359E-03 -.156E-03 0.171E-04
-.616E+02 0.271E+02 0.258E+02 0.672E+02 -.294E+02 -.293E+02 -.555E+01 0.231E+01 0.352E+01 -.138E-03 -.996E-03 -.391E-03
0.170E+02 0.137E+02 -.470E+02 -.198E+02 -.156E+02 0.530E+02 0.291E+01 0.181E+01 -.617E+01 -.302E-03 0.131E-02 0.364E-03
-.125E+02 -.602E+02 0.372E+02 0.126E+02 0.648E+02 -.423E+02 -.119E+00 -.457E+01 0.519E+01 0.324E-03 0.978E-03 0.305E-03
0.371E+02 -.355E+02 0.720E+01 -.414E+02 0.408E+02 -.649E+01 0.438E+01 -.539E+01 -.743E+00 0.402E-04 0.153E-02 -.937E-04
-.894E+01 0.191E+02 0.394E+02 0.978E+01 -.207E+02 -.444E+02 -.898E+00 0.156E+01 0.501E+01 0.236E-03 -.339E-04 -.298E-03
0.641E+01 -.434E+02 -.208E+02 -.612E+01 0.468E+02 0.244E+02 -.306E+00 -.350E+01 -.374E+01 0.324E-03 0.118E-02 0.750E-04
0.196E+02 -.184E+02 0.265E+02 -.219E+02 0.212E+02 -.307E+02 0.248E+01 -.275E+01 0.414E+01 0.435E-03 -.425E-03 -.111E-03
0.309E+02 -.113E+02 0.163E+02 -.352E+02 0.142E+02 -.182E+02 0.427E+01 -.289E+01 0.188E+01 0.495E-03 0.742E-03 -.149E-03
0.369E+01 -.277E+02 0.519E+01 -.171E+01 0.328E+02 -.459E+01 -.227E+01 -.519E+01 -.399E+00 -.144E-03 -.107E-02 0.445E-03
-.150E+02 -.731E+01 -.355E+02 0.169E+02 0.828E+01 0.404E+02 -.200E+01 -.992E+00 -.496E+01 0.256E-03 0.964E-04 -.458E-04
-.352E+02 0.268E+02 -.946E+01 0.395E+02 -.295E+02 0.112E+02 -.436E+01 0.268E+01 -.165E+01 0.217E-03 -.498E-03 0.622E-03
-.284E+02 -.215E+02 -.110E+02 0.326E+02 0.245E+02 0.124E+02 -.428E+01 -.314E+01 -.135E+01 0.488E-03 0.703E-03 -.797E-04
-.358E+02 0.160E+02 0.792E+01 0.407E+02 -.177E+02 -.801E+01 -.500E+01 0.163E+01 0.312E-01 0.497E-04 0.354E-03 0.932E-04
0.340E+02 -.693E+01 -.365E+02 -.376E+02 0.720E+01 0.408E+02 0.386E+01 -.981E-01 -.401E+01 0.504E-03 0.441E-03 0.415E-03
0.107E+02 0.332E+02 -.191E+02 -.125E+02 -.376E+02 0.221E+02 0.174E+01 0.434E+01 -.301E+01 0.201E-03 -.168E-03 -.263E-03
0.458E+02 -.143E+02 0.353E+02 -.499E+02 0.147E+02 -.383E+02 0.383E+01 -.381E+00 0.339E+01 -.709E-03 -.104E-02 0.464E-03
0.293E+01 -.442E+02 0.183E+02 -.529E+01 0.488E+02 -.201E+02 0.245E+01 -.461E+01 0.180E+01 0.329E-03 0.570E-03 0.411E-03
0.212E+02 0.360E+02 0.295E+02 -.240E+02 -.392E+02 -.329E+02 0.290E+01 0.308E+01 0.330E+01 0.166E-03 -.236E-03 0.340E-03
0.172E+02 -.532E+02 -.542E+02 -.181E+02 0.585E+02 0.595E+02 0.869E+00 -.502E+01 -.510E+01 -.282E-03 -.937E-03 -.280E-04
0.307E+02 0.285E+02 0.573E+02 -.332E+02 -.323E+02 -.617E+02 0.251E+01 0.369E+01 0.450E+01 -.359E-03 0.442E-03 0.273E-03
-----------------------------------------------------------------------------------------------
0.572E+02 -.999E+02 -.250E+02 -.426E-12 -.192E-12 -.398E-12 -.573E+02 0.999E+02 0.250E+02 -.116E-01 0.192E-01 0.243E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.10599 6.40584 8.60958 -0.044340 0.150986 0.006994
7.99309 5.46158 8.34009 -0.079938 -0.020736 -0.096540
3.44336 4.55024 0.08824 0.029296 0.125439 -0.810258
2.14009 8.21382 2.71153 -0.042594 0.020060 -0.101467
6.91096 8.39492 0.24455 -0.066764 0.037743 0.174212
6.25506 5.48332 6.83929 0.047931 -0.066409 -0.090731
2.16823 1.20787 5.07593 0.029124 -0.288945 0.122953
5.31076 4.58090 2.72762 0.180762 0.051745 0.311625
5.47399 1.08520 9.42383 -0.031738 0.014393 -0.077522
0.15814 4.93837 5.47994 -0.312598 0.095772 0.028265
4.40621 0.09213 6.89955 -0.057284 -0.066064 0.017257
2.25664 2.44589 9.77278 -0.159984 0.003162 0.055609
10.07283 1.11791 8.92583 -0.118565 0.043535 0.030507
8.59192 8.91448 4.23517 -0.019044 -0.092836 -0.017974
6.03133 1.71958 2.09853 -0.016601 0.140062 0.193844
9.96515 7.10359 0.72811 -0.038044 -0.117217 -0.027283
8.76848 3.44017 7.40121 0.190723 0.101299 0.025235
6.16529 2.53668 7.00466 -0.045269 -0.028202 -0.000725
1.41613 2.01621 2.32135 0.052766 0.093644 0.203946
5.88346 8.21854 5.45694 -0.000923 -0.044963 0.065170
0.26010 9.49456 6.51507 0.023978 -0.033773 -0.082126
5.05529 8.98667 2.58592 0.007559 -0.219812 0.007335
0.29197 6.93533 7.82163 -0.024134 -0.126965 -0.030481
8.29427 5.97043 3.22095 -0.140939 -0.113322 0.049610
9.24771 1.26009 1.80239 0.022977 0.046057 0.100522
6.04433 7.46801 9.34409 -0.041767 -0.012000 0.126579
3.75748 5.94153 9.38640 0.078469 -0.053538 -0.079272
4.59851 4.59629 1.21499 0.693025 0.052159 0.080874
2.06457 0.94902 3.44644 -0.105535 0.201369 0.078915
2.40524 1.64977 1.04409 -0.156330 -0.173208 -0.073319
3.64613 3.18395 9.25577 0.353824 -0.081448 -0.125167
5.60325 3.99708 6.56656 -0.081021 0.013594 -0.074920
6.04230 8.13998 1.61437 0.083243 0.025024 0.048286
6.18846 6.61782 5.64310 -0.004312 0.011604 -0.031891
4.23839 0.43338 8.50950 -0.043615 0.039093 -0.102007
5.12447 1.66317 0.73448 0.057704 -0.013612 0.095666
8.13844 7.58455 3.41526 -0.061022 -0.117457 -0.022455
6.12602 2.36330 8.61779 0.021313 0.047253 0.055579
5.36202 1.30992 6.31876 -0.116971 -0.031703 -0.013337
0.50379 6.63838 9.43701 -0.043482 0.098687 -0.045363
1.52412 1.40673 8.74792 0.011008 0.174045 0.077389
8.81487 6.85132 7.65784 0.093804 0.014744 0.021877
1.03167 7.93901 1.49047 0.056268 0.019232 -0.026390
7.72461 2.42069 6.57491 0.107183 0.086010 0.027864
9.34588 2.56543 8.67528 -0.030277 -0.050458 0.138916
6.82648 5.26321 2.88698 0.048335 0.153604 -0.162845
4.97420 8.35903 4.09877 -0.034645 -0.101425 0.010787
5.02337 8.71205 6.79360 -0.042076 -0.006312 0.058958
9.82950 8.56798 5.26690 0.063131 0.000233 0.072319
3.53939 8.84623 1.97785 -0.153277 0.053137 -0.002304
5.78178 0.27330 2.80006 -0.065750 -0.056776 0.158719
0.84312 5.81166 6.71590 -0.095898 -0.018864 -0.072442
9.92816 3.52785 6.24075 0.094207 0.177684 -0.027550
8.99011 5.46020 4.64551 0.087679 -0.199706 0.069249
2.80813 2.70779 5.30131 -0.127015 0.060763 -0.059147
9.74037 0.66567 0.32366 -0.030392 -0.059380 0.053007
6.81291 10.02085 9.56006 -0.087826 -0.040234 -0.060026
9.30759 0.12316 3.23395 -0.010669 0.036991 -0.099133
1.61446 4.11088 0.09935 -0.141379 -0.093979 0.142476
9.30153 10.01652 7.86050 0.009555 0.008698 -0.094355
4.02651 5.52185 3.66943 0.189391 0.055148 0.084650
7.21998 9.42717 5.32003 0.049192 0.016348 -0.041060
9.38976 5.65281 1.75294 0.026644 -0.029198 -0.037336
8.61465 8.16040 0.45741 0.044518 -0.073446 -0.110450
3.17945 0.00093 5.73764 -0.026859 0.037224 -0.049725
1.34669 4.51830 4.34330 -0.006304 -0.132459 -0.171119
1.22461 8.34269 7.38221 -0.044904 0.064245 -0.016926
5.44272 2.92446 3.14763 0.024750 -0.118290 0.073826
7.70568 2.03472 1.64009 0.013726 -0.026449 -0.063419
0.72800 0.87829 5.89080 -0.086154 0.189185 -0.057187
3.69294 4.96272 4.98001 0.071543 0.107737 -0.395593
2.58786 4.00807 4.90756 0.275345 0.181184 -0.129745
9.03726 9.10067 0.35615 -0.156716 -0.052644 -0.071695
3.16810 9.27914 5.21470 0.018105 0.071709 0.045908
2.02677 7.98937 6.85228 0.038351 0.066664 0.026871
5.01908 2.65860 4.04083 0.084270 -0.042475 -0.103424
7.71833 2.71286 0.86538 -0.012389 0.024207 0.030944
0.06676 1.65399 6.00593 0.034191 -0.093997 -0.027060
6.99129 9.70161 8.52243 -0.059253 -0.028351 0.015293
9.36351 0.89455 4.03720 -0.010335 -0.083782 -0.058641
1.15365 4.64165 9.42134 0.194980 0.103140 -0.076256
8.44149 0.41977 7.48712 -0.049531 -0.053361 -0.027117
4.46194 6.52397 3.74869 -0.288502 -0.105529 0.199650
7.61790 9.62642 6.31797 -0.050498 -0.020692 -0.108978
0.11602 5.09460 2.08024 -0.071493 0.023208 0.112051
7.67023 0.48530 9.82890 -0.065018 -0.096652 0.026122
0.19846 9.93600 3.20606 -0.055622 -0.015640 -0.058650
0.88173 4.12960 0.90141 0.242497 0.176546 0.231460
8.96657 9.16630 8.45886 -0.052701 -0.021472 -0.067600
3.19154 5.60338 2.93340 -0.278711 0.056274 0.454913
6.72288 0.17541 4.95780 0.091621 -0.057961 0.035639
8.80124 5.01240 1.07628 0.114070 -0.099136 -0.109576
3.55868 5.67863 5.68531 -0.066433 0.263766 0.169569
0.92269 3.88670 3.63167 0.096385 -0.153531 0.071151
-----------------------------------------------------------------------------------
total drift: -0.061766 0.019844 0.055407
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.0050672674 eV
energy without entropy= -628.9501585053 energy(sigma->0) = -628.98676435
d Force = 0.1599173E+00[ 0.916E-01, 0.228E+00] d Energy = 0.1600334E+00-0.116E-03
d Force = 0.5979492E+01[ 0.612E+01, 0.584E+01] d Ewald = 0.5979983E+01-0.491E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.160033 1 .order -0.159917 -0.228209 -0.091626
(g-gl).g = 0.463E+00 g.g = 0.465E+00 gl.gl = 0.605E+00
g(Force) = 0.465E+00 g(Stress)= 0.000E+00 ortho =-0.656E-02
gamma = 0.76422
trial = 0.49647
opt step = 0.82953 (harmonic = 0.82953) maximal distance =0.07670401
next E = -629.035685 (d E = -0.19065)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) :-0.1049489E-01 (-0.1304844E+01)
number of electron 379.0000085 magnetization
augmentation part 18.6763660 magnetization
free energy = -0.629015564485E+03 energy without entropy= -0.628960611041E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 2) ---------------------------------------
eigenvalue-minimisations : 4504
total energy-change (2. order) :-0.2232932E-01 (-0.2799671E-01)
number of electron 379.0000084 magnetization
augmentation part 18.6788940 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8746
0.8746
free energy = -0.629037893802E+03 energy without entropy= -0.628982947199E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 3) ---------------------------------------
eigenvalue-minimisations : 4608
total energy-change (2. order) : 0.2255376E-02 (-0.6845833E-03)
number of electron 379.0000084 magnetization
augmentation part 18.6775467 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4333
1.0244 1.8421
free energy = -0.629035638425E+03 energy without entropy= -0.628980695732E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 4) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.8710525E-03 (-0.5223915E-03)
number of electron 379.0000084 magnetization
augmentation part 18.6752587 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2996
2.1309 0.8839 0.8839
free energy = -0.629034767373E+03 energy without entropy= -0.628979823913E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 5) ---------------------------------------
eigenvalue-minimisations : 4528
total energy-change (2. order) :-0.4915702E-04 (-0.1274679E-03)
number of electron 379.0000084 magnetization
augmentation part 18.6759027 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2450
2.2853 0.8478 0.9235 0.9235
free energy = -0.629034816530E+03 energy without entropy= -0.628979873548E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 6) ---------------------------------------
eigenvalue-minimisations : 4536
total energy-change (2. order) : 0.1559043E-04 (-0.4139635E-04)
number of electron 379.0000084 magnetization
augmentation part 18.6762475 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2648
2.2967 1.0754 1.0754 0.9382 0.9382
free energy = -0.629034800939E+03 energy without entropy= -0.628979858514E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 7) ---------------------------------------
eigenvalue-minimisations : 3824
total energy-change (2. order) : 0.7223105E-05 (-0.4177469E-05)
number of electron 379.0000084 magnetization
augmentation part 18.6762475 magnetization
free energy = -0.629034793716E+03 energy without entropy= -0.628979850486E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.9984 2 -84.9001 3 -86.8801 4 -86.0411 5 -86.5170
6 -86.3790 7 -86.3734 8 -86.2659 9 -86.4613 10 -86.7219
11 -86.9614 12 -86.3853 13 -86.5895 14 -85.8200 15 -86.6050
16 -86.4386 17 -86.2127 18 -86.7091 19 -86.0355 20 -86.6702
21 -85.8578 22 -86.9589 23 -86.6328 24 -86.6580 25 -86.3506
26 -73.1473 27 -73.3605 28 -72.8683 29 -72.7942 30 -72.5607
31 -72.3912 32 -72.9369 33 -72.6433 34 -73.1230 35 -72.8927
36 -72.5567 37 -72.4914 38 -72.5704 39 -72.9534 40 -72.4776
41 -72.8731 42 -72.1232 43 -72.6245 44 -72.6005 45 -72.6413
46 -72.5802 47 -72.9576 48 -73.0053 49 -72.1521 50 -72.6119
51 -72.9228 52 -72.6778 53 -72.5435 54 -72.6812 55 -73.0937
56 -73.0888 57 -50.0208 58 -50.2328 59 -50.1198 60 -49.9814
61 -50.6206 62 -49.8515 63 -50.1472 64 -64.8578 65 -65.0054
66 -64.8228 67 -64.7133 68 -64.7648 69 -65.3113 70 -64.6355
71 -64.6475 72 -29.9893 73 -35.7165 74 -35.9837 75 -35.7023
76 -35.6752 77 -36.0671 78 -35.5236 79 -34.5216 80 -34.4839
81 -34.1602 82 -34.5070 83 -33.9233 84 -34.3487 85 -34.4060
86 -34.4267 87 -34.4073 88 -34.3130 89 -34.3189 90 -33.7473
91 -34.1488 92 -34.2031 93 -35.6514 94 -35.5489
E-fermi : 4.2287 XC(G=0): -9.0561 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2795 2.00000
2 -17.9966 2.00000
3 -17.9022 2.00000
4 -17.7811 2.00000
5 -17.6406 2.00000
6 -17.6276 2.00000
7 -17.6024 2.00000
8 -17.4323 2.00000
9 -17.4022 2.00000
10 -17.2001 2.00000
11 -17.1522 2.00000
12 -17.1256 2.00000
13 -17.0957 2.00000
14 -16.9088 2.00000
15 -16.8680 2.00000
16 -16.8552 2.00000
17 -16.8035 2.00000
18 -16.7287 2.00000
19 -16.7001 2.00000
20 -16.6455 2.00000
21 -16.6096 2.00000
22 -16.5170 2.00000
23 -16.4836 2.00000
24 -16.4143 2.00000
25 -16.3856 2.00000
26 -16.3244 2.00000
27 -16.2804 2.00000
28 -16.2406 2.00000
29 -16.1795 2.00000
30 -16.1339 2.00000
31 -15.8096 2.00000
32 -13.9728 2.00000
33 -13.4655 2.00000
34 -13.2970 2.00000
35 -13.0217 2.00000
36 -13.0057 2.00000
37 -12.8601 2.00000
38 -12.7207 2.00000
39 -12.5851 2.00000
40 -10.0596 2.00000
41 -9.9840 2.00000
42 -9.6291 2.00000
43 -9.4903 2.00000
44 -9.2899 2.00000
45 -9.1833 2.00000
46 -8.5187 2.00000
47 -7.6602 2.00000
48 -7.2155 2.00000
49 -6.9933 2.00000
50 -6.9292 2.00000
51 -6.8159 2.00000
52 -6.6784 2.00000
53 -6.6020 2.00000
54 -6.5374 2.00000
55 -6.3929 2.00000
56 -6.2109 2.00000
57 -6.1855 2.00000
58 -5.9664 2.00000
59 -5.7981 2.00000
60 -5.5812 2.00000
61 -5.4431 2.00000
62 -5.3054 2.00000
63 -5.2765 2.00000
64 -5.0837 2.00000
65 -4.8839 2.00000
66 -4.8609 2.00000
67 -4.7904 2.00000
68 -4.6855 2.00000
69 -4.6074 2.00000
70 -4.5461 2.00000
71 -4.4568 2.00000
72 -4.3882 2.00000
73 -4.3698 2.00000
74 -4.2662 2.00000
75 -4.1120 2.00000
76 -4.0910 2.00000
77 -4.0233 2.00000
78 -3.9773 2.00000
79 -3.9019 2.00000
80 -3.8165 2.00000
81 -3.7574 2.00000
82 -3.7084 2.00000
83 -3.6053 2.00000
84 -3.5788 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4161.69182 -4074.65492 -3656.97891 435.03629 -241.82806 286.41638
Hartree 2680.30213 2570.27617 2865.30504 30.22972 -183.40940 106.50143
E(xc) -1642.25994 -1641.47716 -1641.81565 0.53360 -0.26018 0.66532
Local -3797.80878 -3705.17795 -4421.90709 -422.67198 424.81397 -368.42122
n-local -105.90942 -102.48645 -97.24263 14.84900 0.98861 -1.40213
augment 91.18919 88.44572 86.39129 -3.71424 -0.72210 -1.07851
Kinetic 6463.61360 6393.39641 6391.67175 -65.71442 1.08287 -31.46469
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.8126242 5.6994995 2.8014805 -11.4520208 0.6657186 -8.7834182
in kB 7.3521001 8.7069525 4.2797369 -17.4949049 1.0169981 -13.4181617
external PRESSURE = 6.7795965 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
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length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.109E+03 0.370E+02 0.116E+03 -.118E+03 -.308E+02 -.138E+03 0.866E+01 -.620E+01 0.228E+02 0.556E-03 -.450E-03 0.487E-02
-.366E+02 -.480E+02 -.652E+02 0.452E+02 0.475E+02 0.832E+02 -.860E+01 0.476E+00 -.179E+02 -.358E-02 0.404E-02 0.192E-02
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0.111E+02 0.482E+02 0.278E+02 -.235E+02 -.471E+02 -.180E+02 0.124E+02 -.134E+01 -.979E+01 0.959E-03 -.989E-02 -.285E-02
-.350E+02 -.113E+02 -.529E+02 0.545E+02 0.867E+01 0.674E+02 -.197E+02 0.281E+01 -.146E+02 -.200E-02 0.762E-02 0.641E-02
-.397E+02 0.371E+02 -.694E+02 0.433E+02 -.540E+02 0.719E+02 -.356E+01 0.169E+02 -.247E+01 -.359E-02 0.222E-02 0.142E-02
-.561E+01 0.250E+02 -.715E+01 0.259E+01 -.257E+02 0.100E+02 0.297E+01 0.535E+00 -.293E+01 0.305E-03 0.780E-03 -.175E-02
0.122E+02 -.295E+02 0.239E+02 -.169E+02 0.266E+02 -.267E+02 0.474E+01 0.304E+01 0.268E+01 0.157E-02 0.139E-02 0.394E-03
0.615E+02 -.651E+02 -.423E+02 -.616E+02 0.641E+02 0.428E+02 -.248E+00 0.103E+01 -.245E+00 0.853E-02 0.838E-03 0.394E-03
0.511E+01 0.289E+02 -.144E+01 -.274E+01 -.300E+02 -.330E-02 -.234E+01 0.118E+01 0.134E+01 -.172E-03 0.145E-02 -.138E-02
0.401E+02 -.486E+02 0.625E+02 -.380E+02 0.494E+02 -.660E+02 -.195E+01 -.649E+00 0.402E+01 -.182E-02 -.303E-02 0.195E-02
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-.243E+02 0.584E+02 0.188E+02 0.235E+02 -.555E+02 -.180E+02 0.836E+00 -.292E+01 -.941E+00 0.809E-03 -.517E-02 0.300E-02
-.135E+02 0.494E+02 -.873E+01 0.102E+02 -.578E+02 0.109E+02 0.332E+01 0.829E+01 -.221E+01 -.208E-04 -.576E-02 -.353E-02
0.462E+02 0.583E+02 0.433E+01 -.483E+02 -.538E+02 -.557E+00 0.212E+01 -.460E+01 -.382E+01 -.527E-02 0.388E-02 0.639E-03
0.215E+02 -.704E+02 0.121E+03 -.156E+02 0.854E+02 -.128E+03 -.588E+01 -.152E+02 0.653E+01 -.133E-02 -.103E-02 -.700E-03
-.119E+03 -.279E-01 -.657E+02 0.121E+03 0.107E+02 0.823E+02 -.193E+01 -.107E+02 -.166E+02 0.135E-02 0.779E-03 -.327E-02
-.308E+02 -.875E+01 -.471E+02 0.345E+02 0.101E+02 0.440E+02 -.377E+01 -.155E+01 0.322E+01 -.429E-03 0.102E-01 0.310E-02
-.714E+02 -.905E+02 -.528E+02 0.713E+02 0.871E+02 0.622E+02 0.179E+00 0.339E+01 -.952E+01 -.103E-03 0.655E-02 0.250E-02
0.242E+02 -.128E+02 0.180E+02 -.208E+02 0.924E+01 -.170E+02 -.368E+01 0.395E+01 -.927E+00 0.306E-02 0.547E-02 -.616E-02
-.121E+01 -.444E+02 -.666E+02 0.154E+02 0.297E+02 0.726E+02 -.142E+02 0.142E+02 -.692E+01 -.128E-02 0.583E-02 0.669E-02
0.107E+02 -.380E+02 0.631E+01 -.103E+02 0.408E+02 -.690E+01 0.734E-01 -.260E+01 0.632E+00 -.180E-02 0.130E-02 0.353E-03
-.267E+02 -.359E+02 0.152E+00 0.294E+02 0.420E+02 -.820E+00 -.280E+01 -.615E+01 0.597E+00 0.120E-03 -.261E-03 -.172E-03
0.167E+02 0.643E+02 0.309E+02 -.167E+02 -.701E+02 -.344E+02 0.971E-02 0.596E+01 0.359E+01 -.782E-03 -.991E-04 0.121E-03
-.613E+02 0.273E+02 0.257E+02 0.668E+02 -.296E+02 -.291E+02 -.552E+01 0.233E+01 0.350E+01 0.180E-03 -.997E-03 -.711E-03
0.170E+02 0.136E+02 -.469E+02 -.198E+02 -.155E+02 0.529E+02 0.291E+01 0.178E+01 -.616E+01 -.399E-03 0.181E-02 0.481E-03
-.126E+02 -.602E+02 0.368E+02 0.127E+02 0.647E+02 -.418E+02 -.136E+00 -.455E+01 0.513E+01 0.304E-03 0.141E-02 0.225E-03
0.371E+02 -.353E+02 0.677E+01 -.413E+02 0.404E+02 -.604E+01 0.434E+01 -.530E+01 -.796E+00 0.235E-03 0.220E-02 -.406E-03
-.903E+01 0.192E+02 0.394E+02 0.987E+01 -.208E+02 -.444E+02 -.905E+00 0.156E+01 0.500E+01 0.157E-03 -.348E-04 -.145E-03
0.644E+01 -.434E+02 -.207E+02 -.614E+01 0.468E+02 0.244E+02 -.319E+00 -.351E+01 -.372E+01 0.536E-03 0.157E-02 0.310E-03
0.197E+02 -.187E+02 0.265E+02 -.220E+02 0.216E+02 -.307E+02 0.244E+01 -.277E+01 0.414E+01 0.901E-03 -.375E-03 -.430E-03
0.307E+02 -.113E+02 0.163E+02 -.350E+02 0.142E+02 -.182E+02 0.426E+01 -.289E+01 0.188E+01 0.205E-03 0.106E-02 -.306E-03
0.432E+01 -.272E+02 0.495E+01 -.244E+01 0.321E+02 -.438E+01 -.219E+01 -.517E+01 -.464E+00 -.552E-03 -.233E-02 0.580E-03
-.149E+02 -.741E+01 -.353E+02 0.169E+02 0.838E+01 0.401E+02 -.200E+01 -.101E+01 -.494E+01 0.303E-03 0.151E-03 0.107E-03
-.352E+02 0.267E+02 -.937E+01 0.396E+02 -.294E+02 0.112E+02 -.438E+01 0.267E+01 -.165E+01 0.131E-03 -.568E-03 0.107E-02
-.284E+02 -.213E+02 -.111E+02 0.327E+02 0.244E+02 0.125E+02 -.430E+01 -.313E+01 -.136E+01 0.491E-03 0.710E-03 -.275E-03
-.358E+02 0.160E+02 0.803E+01 0.407E+02 -.176E+02 -.812E+01 -.499E+01 0.161E+01 0.400E-01 0.220E-03 0.429E-03 0.221E-03
0.330E+02 -.774E+01 -.368E+02 -.364E+02 0.809E+01 0.408E+02 0.370E+01 -.219E+00 -.403E+01 0.470E-03 0.398E-03 0.921E-03
0.106E+02 0.331E+02 -.191E+02 -.124E+02 -.375E+02 0.220E+02 0.173E+01 0.433E+01 -.301E+01 -.921E-04 -.428E-03 -.116E-03
0.465E+02 -.140E+02 0.355E+02 -.508E+02 0.144E+02 -.386E+02 0.398E+01 -.326E+00 0.339E+01 -.405E-03 -.123E-02 0.840E-03
0.288E+01 -.443E+02 0.184E+02 -.525E+01 0.488E+02 -.202E+02 0.245E+01 -.462E+01 0.179E+01 0.495E-03 0.908E-03 0.674E-03
0.210E+02 0.361E+02 0.297E+02 -.238E+02 -.394E+02 -.332E+02 0.289E+01 0.310E+01 0.334E+01 0.502E-04 -.212E-03 0.575E-03
0.178E+02 -.540E+02 -.548E+02 -.189E+02 0.600E+02 0.607E+02 0.971E+00 -.525E+01 -.532E+01 0.212E-04 -.167E-02 -.683E-03
0.307E+02 0.286E+02 0.568E+02 -.330E+02 -.324E+02 -.611E+02 0.246E+01 0.369E+01 0.442E+01 -.511E-03 0.460E-03 0.322E-03
-----------------------------------------------------------------------------------------------
0.544E+02 -.102E+03 -.255E+02 -.639E-13 -.924E-13 0.995E-13 -.544E+02 0.102E+03 0.256E+02 -.341E-01 0.229E-01 0.940E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.10778 6.40091 8.60782 -0.033727 0.282200 0.127377
7.99050 5.46360 8.33980 -0.072900 -0.041895 -0.125837
3.45996 4.54369 0.07171 -0.154496 0.225833 -0.680433
2.13933 8.21276 2.70990 -0.012703 0.039942 -0.123284
6.90897 8.39444 0.24510 -0.103634 0.044311 0.242673
6.24934 5.48586 6.84109 0.120319 -0.121133 -0.113171
2.17123 1.21361 5.07742 0.017931 -0.356610 0.155441
5.30364 4.57877 2.72902 0.287040 0.089656 0.242670
5.47347 1.08387 9.42042 -0.072619 0.093696 0.102556
0.15809 4.93824 5.47455 -0.329120 0.137771 0.203463
4.40233 0.09252 6.90008 -0.006634 -0.046165 -0.064115
2.24956 2.44452 9.76749 0.128927 0.093311 0.203133
10.06699 1.11662 8.92745 -0.038344 -0.029371 0.032472
8.59143 8.90865 4.23319 0.050039 0.075261 0.132882
6.03177 1.71876 2.09886 -0.110381 0.111450 0.199775
9.96413 7.10112 0.72815 -0.017154 -0.046037 -0.061002
8.77144 3.43809 7.40535 0.102950 0.149331 0.034670
6.16592 2.54041 7.00379 -0.131521 -0.213891 0.091587
1.41895 2.02203 2.32241 0.027110 0.025847 0.193093
5.88396 8.21673 5.46063 -0.075306 0.093151 -0.035837
0.26307 9.49854 6.51063 -0.026415 -0.160105 -0.031267
5.05326 8.98452 2.58748 0.062643 -0.100498 0.085924
0.29240 6.93376 7.82008 0.005323 -0.003749 -0.037744
8.28935 5.96068 3.21582 -0.200224 0.194013 0.138365
9.25040 1.26235 1.80252 -0.089625 0.005129 0.147429
6.03577 7.46767 9.35264 -0.086261 -0.084608 0.038019
3.74815 5.95056 9.37640 0.163014 -0.231126 -0.020884
4.59250 4.59472 1.21920 0.688180 0.076597 -0.053395
2.05757 0.95309 3.45294 -0.065522 0.244576 -0.094840
2.39596 1.64673 1.03986 -0.136436 -0.180709 -0.063705
3.65319 3.17633 9.25243 0.279063 -0.197933 -0.210540
5.60337 3.99782 6.56473 -0.096083 0.031391 -0.067334
6.04325 8.14383 1.62029 0.188536 -0.037842 -0.078694
6.18647 6.61785 5.64464 0.009863 -0.015060 -0.048972
4.23681 0.43466 8.50719 -0.067969 0.049037 -0.042021
5.12144 1.66347 0.73563 0.104105 -0.062377 -0.002151
8.13930 7.58442 3.41838 -0.109364 -0.534797 -0.178726
6.13431 2.35945 8.61926 -0.015260 0.102300 -0.026914
5.36231 1.30900 6.31984 -0.108951 0.027852 0.012188
0.50612 6.64005 9.43691 -0.072588 0.066969 -0.060092
1.52138 1.40902 8.74563 -0.133354 0.067777 -0.011829
8.81378 6.85214 7.65522 0.123847 -0.008879 0.044168
1.03260 7.93872 1.48757 0.033361 0.003880 -0.019110
7.72357 2.41862 6.57982 0.263062 0.134074 -0.006691
9.34642 2.56653 8.68320 -0.058907 -0.013536 0.087247
6.81819 5.26343 2.87358 0.206702 0.200117 -0.101999
4.97018 8.35349 4.09894 0.042455 -0.074542 0.134675
5.02165 8.71380 6.79586 -0.022845 -0.057708 0.030670
9.83099 8.56427 5.26683 0.047863 0.039950 0.060070
3.54087 8.84897 1.97850 -0.288632 0.019917 -0.017447
5.77843 0.27323 2.80252 -0.065808 -0.036283 0.161806
0.84451 5.80898 6.71686 -0.119226 -0.014500 -0.151137
9.93014 3.53228 6.24582 0.086635 0.130113 -0.060414
8.98910 5.45866 4.64194 0.070588 -0.235356 0.058429
2.81189 2.71120 5.30827 -0.142711 0.141115 -0.125083
9.73335 0.66052 0.32426 0.020630 -0.032156 0.009812
6.80966 10.02003 9.55934 -0.055043 -0.110668 -0.060052
9.30511 0.11940 3.23275 0.038489 0.104818 -0.146974
1.63150 4.10882 0.09895 -0.307500 0.083560 0.273167
9.29940 10.01433 7.85838 0.040893 0.074987 -0.100331
4.03160 5.52711 3.66701 0.136907 0.115963 0.447385
7.22097 9.42652 5.32104 0.056641 -0.008454 -0.029204
9.38993 5.65100 1.75499 0.062747 -0.004225 -0.085603
8.61319 8.15761 0.45231 -0.003813 -0.173159 -0.078041
3.17511 0.00011 5.73769 0.038830 -0.016715 -0.054098
1.34642 4.51674 4.34147 0.000020 -0.208409 -0.291422
1.22695 8.34850 7.38299 -0.072671 -0.065240 -0.020647
5.44284 2.92618 3.14912 -0.005382 -0.184887 0.120800
7.70225 2.03308 1.63918 0.140004 0.037488 -0.126357
0.72894 0.87801 5.88163 -0.286544 0.356737 0.069105
3.69606 4.97035 4.98535 0.023469 -0.466964 -0.932193
2.58824 4.01037 4.90334 0.461685 0.239395 0.034533
9.03122 9.09713 0.35214 -0.097564 0.027973 -0.072742
3.16912 9.27666 5.21330 0.006860 0.158015 0.075756
2.02919 7.99178 6.85335 0.011578 0.086624 0.046119
5.01744 2.66407 4.04365 0.107072 -0.063862 -0.137665
7.71732 2.71568 0.86520 -0.028422 -0.042405 0.100346
0.06341 1.65358 6.00666 0.147781 -0.197367 -0.068302
6.98973 9.70012 8.52188 -0.062434 -0.027279 0.021073
9.36384 0.89380 4.03325 -0.016775 -0.107218 -0.044165
1.17517 4.64443 9.42144 0.140980 0.108593 -0.049094
8.43957 0.41952 7.48516 -0.038272 -0.070972 -0.015561
4.45761 6.53614 3.75670 -0.311992 -0.238035 0.103847
7.62021 9.63000 6.31852 -0.061613 -0.045969 -0.135579
0.11737 5.09557 2.08118 -0.056706 0.009820 0.132503
7.66806 0.48156 9.82933 -0.060877 -0.075630 0.029076
0.19742 9.93480 3.20272 -0.071119 -0.016689 -0.050503
0.91253 4.15073 0.92007 0.332524 0.131951 0.037669
8.96502 9.16502 8.45970 -0.041343 -0.011299 -0.103344
3.18906 5.59572 2.94866 -0.358295 0.114108 0.293989
6.72573 0.17564 4.95945 0.075979 -0.058699 0.019501
8.80753 5.01182 1.07547 0.076597 -0.148734 -0.154205
3.55607 5.67748 5.67861 -0.145508 0.716458 0.579553
0.92547 3.87545 3.63202 0.117351 -0.083315 0.115734
-----------------------------------------------------------------------------------
total drift: -0.071198 -0.000552 0.073208
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.0347937161 eV
energy without entropy= -628.9798504858 energy(sigma->0) = -629.01647931
d Force = 0.2960368E-01[-0.226E-02, 0.615E-01] d Energy = 0.2972645E-01-0.123E-03
d Force = 0.4169006E+01[ 0.423E+01, 0.411E+01] d Ewald = 0.4169254E+01-0.248E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) :-0.3762245E-01 (-0.3534521E+01)
number of electron 379.0000138 magnetization
augmentation part 18.6767537 magnetization
free energy = -0.629072423386E+03 energy without entropy= -0.629017486419E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 2) ---------------------------------------
eigenvalue-minimisations : 4504
total energy-change (2. order) :-0.6806891E-01 (-0.8409531E-01)
number of electron 379.0000138 magnetization
augmentation part 18.6854277 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8637
0.8637
free energy = -0.629140492292E+03 energy without entropy= -0.629085547050E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 3) ---------------------------------------
eigenvalue-minimisations : 4624
total energy-change (2. order) : 0.6946020E-02 (-0.2045690E-02)
number of electron 379.0000138 magnetization
augmentation part 18.6810889 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4231
1.0285 1.8176
free energy = -0.629133546272E+03 energy without entropy= -0.629078596117E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 4) ---------------------------------------
eigenvalue-minimisations : 4464
total energy-change (2. order) : 0.2390021E-02 (-0.2063068E-02)
number of electron 379.0000138 magnetization
augmentation part 18.6754738 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2440
2.0340 0.9305 0.7676
free energy = -0.629131156251E+03 energy without entropy= -0.629076197906E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 5) ---------------------------------------
eigenvalue-minimisations : 4592
total energy-change (2. order) : 0.1060282E-03 (-0.3794478E-03)
number of electron 379.0000138 magnetization
augmentation part 18.6770372 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2710
2.3120 0.8434 0.9643 0.9643
free energy = -0.629131050222E+03 energy without entropy= -0.629076092768E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 6) ---------------------------------------
eigenvalue-minimisations : 4520
total energy-change (2. order) : 0.3698790E-04 (-0.1959739E-03)
number of electron 379.0000138 magnetization
augmentation part 18.6775936 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2442
2.3248 0.9942 0.9942 0.9540 0.9540
free energy = -0.629131013235E+03 energy without entropy= -0.629076057079E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 7) ---------------------------------------
eigenvalue-minimisations : 4464
total energy-change (2. order) : 0.1367116E-04 (-0.2173236E-04)
number of electron 379.0000138 magnetization
augmentation part 18.6782171 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2915
2.4861 0.9586 0.9586 1.2938 1.2938 0.7585
free energy = -0.629130999563E+03 energy without entropy= -0.629076043142E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 8) ---------------------------------------
eigenvalue-minimisations : 4520
total energy-change (2. order) : 0.2638721E-05 (-0.6737631E-05)
number of electron 379.0000138 magnetization
augmentation part 18.6782171 magnetization
free energy = -0.629130996925E+03 energy without entropy= -0.629076040335E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -87.0162 2 -84.9024 3 -86.8923 4 -86.0133 5 -86.5205
6 -86.3819 7 -86.3830 8 -86.2292 9 -86.4714 10 -86.6978
11 -86.9954 12 -86.4022 13 -86.5673 14 -85.8720 15 -86.6127
16 -86.4259 17 -86.2155 18 -86.7435 19 -86.0154 20 -86.7089
21 -85.8672 22 -86.9960 23 -86.6411 24 -86.6522 25 -86.3191
26 -73.1644 27 -73.4591 28 -72.7247 29 -72.8027 30 -72.5279
31 -72.4394 32 -72.9617 33 -72.7009 34 -73.1490 35 -72.9018
36 -72.5267 37 -72.4974 38 -72.5749 39 -72.9814 40 -72.4659
41 -72.8463 42 -72.1203 43 -72.6014 44 -72.5750 45 -72.6312
46 -72.6116 47 -72.9922 48 -73.0481 49 -72.1841 50 -72.6236
51 -72.9048 52 -72.6848 53 -72.5284 54 -72.6987 55 -73.0240
56 -73.0454 57 -50.0122 58 -50.2257 59 -50.1000 60 -49.9714
61 -50.5936 62 -49.8809 63 -50.1232 64 -64.8401 65 -65.0806
66 -64.7476 67 -64.7144 68 -64.7918 69 -65.2814 70 -64.6298
71 -64.6898 72 -29.9458 73 -35.6885 74 -36.0774 75 -35.6942
76 -35.7620 77 -36.0581 78 -35.6535 79 -34.5280 80 -34.4902
81 -34.1495 82 -34.4935 83 -33.9915 84 -34.3906 85 -34.3953
86 -34.4086 87 -34.4074 88 -34.3649 89 -34.2738 90 -33.6505
91 -34.1864 92 -34.1768 93 -35.3552 94 -35.5435
E-fermi : 4.2325 XC(G=0): -9.0565 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2876 2.00000
2 -18.0126 2.00000
3 -17.9214 2.00000
4 -17.7912 2.00000
5 -17.6438 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4175.31888 -4063.08543 -3659.73010 438.58744 -248.98126 283.87388
Hartree 2676.84789 2572.54389 2861.60582 33.95173 -187.11345 105.50528
E(xc) -1642.17982 -1641.44776 -1641.76580 0.56900 -0.25969 0.65755
Local -3781.52215 -3717.52401 -4415.52167 -429.68594 435.22666 -365.56788
n-local -107.48959 -102.07469 -97.83494 14.33356 1.11811 -1.44321
augment 91.32363 88.38801 86.42098 -3.70469 -0.72103 -1.08910
Kinetic 6464.79104 6391.58367 6392.06348 -65.52184 0.14024 -31.04361
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 3.8297710 5.7613434 2.6154334 -11.4707306 -0.5904273 -9.1070912
in kB 5.8506250 8.8014297 3.9955183 -17.5234873 -0.9019779 -13.9126271
external PRESSURE = 6.2158576 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.108E+03 0.356E+02 0.115E+03 -.116E+03 -.289E+02 -.138E+03 0.857E+01 -.667E+01 0.228E+02 0.341E-02 -.174E-03 0.251E-02
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0.128E+02 0.481E+02 0.295E+02 -.253E+02 -.469E+02 -.205E+02 0.124E+02 -.136E+01 -.912E+01 -.352E-02 -.173E-03 0.502E-02
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0.129E+02 -.280E+02 0.234E+02 -.176E+02 0.251E+02 -.263E+02 0.474E+01 0.294E+01 0.281E+01 -.271E-02 -.204E-02 0.311E-02
0.621E+02 -.644E+02 -.423E+02 -.621E+02 0.634E+02 0.429E+02 0.693E-01 0.122E+01 -.664E+00 0.423E-02 0.146E-02 -.210E-02
0.490E+01 0.289E+02 -.109E+01 -.247E+01 -.301E+02 -.393E+00 -.240E+01 0.122E+01 0.145E+01 -.225E-02 -.138E-02 -.354E-02
0.381E+02 -.503E+02 0.663E+02 -.361E+02 0.513E+02 -.704E+02 -.231E+01 -.108E+01 0.403E+01 0.258E-02 0.393E-02 0.516E-02
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0.459E+02 0.586E+02 0.479E+01 -.480E+02 -.542E+02 -.844E+00 0.225E+01 -.442E+01 -.386E+01 0.327E-02 -.258E-02 0.131E-02
0.226E+02 -.705E+02 0.120E+03 -.170E+02 0.856E+02 -.127E+03 -.559E+01 -.150E+02 0.658E+01 0.113E-02 -.160E-03 0.301E-02
-.118E+03 0.536E+00 -.662E+02 0.120E+03 0.100E+02 0.829E+02 -.178E+01 -.108E+02 -.168E+02 0.339E-02 -.193E-03 -.295E-02
-.313E+02 -.827E+01 -.461E+02 0.352E+02 0.973E+01 0.427E+02 -.381E+01 -.141E+01 0.335E+01 0.104E-02 -.217E-02 0.589E-02
-.706E+02 -.894E+02 -.531E+02 0.705E+02 0.857E+02 0.622E+02 0.138E+00 0.369E+01 -.909E+01 -.344E-02 -.165E-02 0.107E-02
0.251E+02 -.120E+02 0.186E+02 -.215E+02 0.801E+01 -.181E+02 -.348E+01 0.378E+01 -.348E+00 -.350E-03 -.925E-04 -.359E-03
-.546E+00 -.448E+02 -.701E+02 0.148E+02 0.313E+02 0.775E+02 -.142E+02 0.142E+02 -.673E+01 0.203E-02 -.184E-02 0.454E-02
0.125E+02 -.377E+02 0.627E+01 -.125E+02 0.403E+02 -.704E+01 -.150E+00 -.272E+01 0.706E+00 0.151E-02 0.127E-03 0.260E-02
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0.164E+02 0.644E+02 0.312E+02 -.164E+02 -.703E+02 -.348E+02 -.326E-01 0.602E+01 0.362E+01 0.102E-02 -.478E-03 0.716E-03
-.610E+02 0.275E+02 0.254E+02 0.665E+02 -.297E+02 -.288E+02 -.551E+01 0.232E+01 0.347E+01 0.102E-02 0.122E-03 -.183E-03
0.172E+02 0.137E+02 -.473E+02 -.202E+02 -.156E+02 0.537E+02 0.299E+01 0.177E+01 -.630E+01 0.250E-03 -.494E-03 0.164E-02
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0.383E+02 -.363E+02 0.591E+01 -.430E+02 0.420E+02 -.501E+01 0.458E+01 -.551E+01 -.915E+00 -.409E-03 -.272E-03 0.113E-04
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0.654E+01 -.433E+02 -.209E+02 -.622E+01 0.468E+02 0.246E+02 -.336E+00 -.352E+01 -.374E+01 -.772E-03 -.288E-03 0.974E-03
0.193E+02 -.191E+02 0.267E+02 -.216E+02 0.219E+02 -.308E+02 0.232E+01 -.279E+01 0.415E+01 0.801E-03 0.585E-03 -.117E-02
0.306E+02 -.113E+02 0.162E+02 -.349E+02 0.141E+02 -.181E+02 0.427E+01 -.289E+01 0.186E+01 -.702E-03 -.501E-03 -.712E-03
0.521E+01 -.277E+02 0.494E+01 -.325E+01 0.330E+02 -.435E+01 -.213E+01 -.535E+01 -.501E+00 0.804E-03 0.157E-02 0.135E-02
-.149E+02 -.763E+01 -.352E+02 0.169E+02 0.863E+01 0.401E+02 -.201E+01 -.106E+01 -.497E+01 -.998E-03 -.341E-03 -.341E-03
-.353E+02 0.266E+02 -.936E+01 0.397E+02 -.293E+02 0.112E+02 -.440E+01 0.267E+01 -.170E+01 -.273E-03 0.327E-03 0.259E-03
-.284E+02 -.211E+02 -.112E+02 0.326E+02 0.241E+02 0.127E+02 -.430E+01 -.311E+01 -.139E+01 -.932E-03 -.465E-03 -.753E-03
-.358E+02 0.162E+02 0.802E+01 0.408E+02 -.178E+02 -.812E+01 -.500E+01 0.162E+01 0.433E-01 -.262E-03 -.540E-03 0.872E-03
0.317E+02 -.899E+01 -.377E+02 -.351E+02 0.950E+01 0.421E+02 0.358E+01 -.400E+00 -.426E+01 0.616E-03 0.314E-03 -.882E-04
0.106E+02 0.329E+02 -.190E+02 -.124E+02 -.371E+02 0.218E+02 0.172E+01 0.428E+01 -.300E+01 -.612E-03 -.184E-03 -.108E-02
0.469E+02 -.136E+02 0.357E+02 -.511E+02 0.140E+02 -.388E+02 0.406E+01 -.223E+00 0.322E+01 0.130E-04 0.676E-03 0.626E-03
0.287E+01 -.444E+02 0.184E+02 -.528E+01 0.490E+02 -.202E+02 0.245E+01 -.466E+01 0.179E+01 -.527E-03 -.397E-03 0.779E-03
0.205E+02 0.362E+02 0.298E+02 -.233E+02 -.395E+02 -.333E+02 0.285E+01 0.311E+01 0.336E+01 -.475E-03 0.528E-03 -.366E-03
0.181E+02 -.520E+02 -.532E+02 -.189E+02 0.564E+02 0.576E+02 0.919E+00 -.470E+01 -.478E+01 0.546E-03 0.947E-03 0.133E-02
0.309E+02 0.293E+02 0.565E+02 -.334E+02 -.333E+02 -.609E+02 0.249E+01 0.384E+01 0.445E+01 0.399E-03 0.534E-03 0.144E-02
-----------------------------------------------------------------------------------------------
0.469E+02 -.103E+03 -.256E+02 -.213E-13 0.711E-14 0.213E-13 -.469E+02 0.103E+03 0.257E+02 -.236E-01 -.537E-02 0.648E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.10931 6.40180 8.60887 0.020505 0.259677 -0.001584
7.98497 5.46524 8.33597 -0.012818 -0.030491 -0.128205
3.47853 4.54082 0.03055 0.085530 0.061077 0.419071
2.13795 8.21238 2.70431 -0.063362 0.009983 -0.050132
6.90342 8.39499 0.25244 0.054123 -0.006688 -0.004538
6.24476 5.48604 6.84048 0.164595 -0.106132 -0.087963
2.17583 1.21180 5.08368 -0.145704 0.134286 0.049338
5.30167 4.57828 2.73752 0.244547 0.114019 -0.115123
5.47078 1.08458 9.41853 -0.072015 0.121773 0.190691
0.14909 4.94181 5.47267 0.179762 -0.046923 -0.032325
4.39682 0.09180 6.89906 0.072304 0.000847 -0.011601
2.24335 2.44517 9.76574 0.345909 0.070506 0.227941
10.05794 1.11403 8.93056 0.088146 -0.060811 0.050134
8.59212 8.90270 4.23409 0.057515 -0.043375 -0.035505
6.02939 1.72066 2.10474 -0.060978 -0.067239 0.020324
9.96228 7.09649 0.72655 0.051383 0.045095 -0.035302
8.77831 3.43928 7.41196 0.042858 0.109064 0.057948
6.16322 2.53972 7.00508 0.105432 -0.134161 0.042416
1.42356 2.03071 2.32911 -0.041388 0.030406 -0.019189
5.88261 8.21677 5.46473 -0.046036 0.104051 -0.053625
0.26641 9.49965 6.50370 -0.066389 -0.001449 0.090599
5.05219 8.97884 2.59195 -0.067268 0.051875 0.083335
0.29313 6.93151 7.81693 0.049442 0.108886 -0.016882
8.27715 5.95259 3.21254 0.104302 0.119955 0.091270
9.25164 1.26558 1.80670 -0.109730 0.013379 -0.021844
6.02168 7.46492 9.36540 0.001389 0.034132 0.109977
3.73978 5.95666 9.36210 0.187096 -0.205071 -0.078558
4.60296 4.59465 1.22352 0.202875 0.084271 -0.671620
2.04618 0.96531 3.45928 0.076492 0.134181 -0.058347
2.37952 1.63764 1.03233 -0.105632 -0.173588 0.034274
3.67045 3.16050 9.24213 -0.036073 -0.228001 -0.223944
5.60093 3.99969 6.56038 -0.087959 -0.123138 -0.028192
6.04969 8.14807 1.62626 0.066119 -0.078677 0.079605
6.18401 6.61748 5.64542 0.010787 0.015741 -0.073410
4.23279 0.43774 8.50287 -0.066309 0.059248 0.017091
5.12011 1.66219 0.73715 0.136448 -0.087469 0.021322
8.13749 7.56972 3.41782 -0.075769 -0.100146 0.007200
6.14527 2.35694 8.62054 -0.087355 0.087466 -0.028954
5.35975 1.30849 6.32164 -0.106320 0.015617 -0.018731
0.50734 6.64415 9.43513 -0.051469 0.002937 -0.104394
1.51400 1.41400 8.74217 -0.178411 0.043933 -0.034608
8.81565 6.85302 7.65282 0.059821 -0.045788 0.041755
1.03479 7.93841 1.48306 -0.059262 -0.040263 -0.065670
7.72929 2.41942 6.58637 0.084550 0.167659 -0.004876
9.34555 2.56768 8.69643 -0.122203 0.080834 -0.016021
6.81243 5.26916 2.85243 0.232456 0.129798 0.013452
4.96582 8.34385 4.10284 0.066187 0.011207 0.112062
5.01868 8.71463 6.79980 -0.005432 -0.079459 -0.025410
9.83434 8.56026 5.26835 -0.030041 0.015086 -0.079515
3.53506 8.85326 1.97891 -0.043876 0.017196 0.000981
5.77203 0.27216 2.81029 -0.068691 -0.002113 0.124798
0.84316 5.80490 6.71408 -0.078102 0.130106 -0.097632
9.93521 3.54191 6.25113 -0.009063 -0.044950 0.049261
8.98964 5.45016 4.63863 -0.208947 -0.139108 -0.100607
2.81317 2.71971 5.31442 -0.119962 -0.072120 -0.120397
9.72428 0.65259 0.32534 0.041960 0.003535 0.044706
6.80370 10.01589 9.55674 -0.053545 -0.093018 0.033370
9.30275 0.11710 3.22711 -0.017753 -0.037433 -0.050055
1.64653 4.10826 0.10582 0.065015 0.271943 -0.102487
9.29760 10.01336 7.85274 0.029647 0.026227 -0.040079
4.04229 5.53746 3.67583 -0.254413 -0.096526 -0.019019
7.22385 9.42539 5.32164 -0.024271 -0.110556 -0.066032
9.39187 5.64840 1.75548 -0.036128 -0.013866 -0.096425
8.61109 8.14907 0.44319 -0.128046 -0.102284 -0.045835
3.17021 -0.00148 5.73629 0.152521 -0.041830 0.081232
1.34605 4.50894 4.33106 0.062151 0.060461 0.160671
1.22820 8.35469 7.38351 -0.048116 -0.200676 -0.032734
5.44286 2.92352 3.15444 0.060253 0.051098 0.000908
7.70134 2.03184 1.63450 0.052529 -0.030217 0.039479
0.72246 0.88732 5.87091 0.056544 -0.259727 0.121976
3.70097 4.96815 4.96736 0.056450 0.642228 0.644429
2.60130 4.02002 4.89848 -0.098227 -0.100530 -0.069975
9.02029 9.09303 0.34466 -0.049562 0.009371 -0.064745
3.17071 9.27755 5.21343 -0.010013 0.059284 -0.006737
2.03283 7.99745 6.85606 -0.009224 0.093777 0.065098
5.01811 2.66983 4.04378 -0.008240 -0.181501 0.117800
7.71515 2.71840 0.86767 -0.025889 0.011767 0.022437
0.06283 1.64766 6.00580 -0.178660 0.220254 -0.019340
6.98590 9.69734 8.52169 -0.050545 -0.061501 -0.036733
9.36382 0.88984 4.02664 -0.017147 -0.086278 0.015683
1.20851 4.65118 9.42024 0.027998 0.070998 0.054694
8.43589 0.41726 7.48206 -0.036366 -0.061471 -0.021410
4.44320 6.54638 3.77052 -0.170103 -0.050203 0.083401
7.62171 9.63367 6.31559 -0.019006 -0.058701 -0.048280
0.11767 5.09717 2.08607 -0.006437 -0.020534 0.163595
7.66342 0.47438 9.83070 -0.070652 -0.060170 0.023414
0.19407 9.93270 3.19676 -0.035958 -0.025395 -0.056435
0.96381 4.18330 0.94670 0.158063 0.109278 0.099634
8.96178 9.16296 8.45804 -0.000351 0.055921 -0.178233
3.17592 5.58830 2.97759 -0.148250 0.176111 0.185524
6.73171 0.17437 4.96223 0.037212 -0.004555 -0.033399
8.81824 5.00700 1.07017 0.073038 -0.154998 -0.142356
3.54854 5.69537 5.68516 0.043810 -0.302748 -0.308804
0.93248 3.85775 3.63564 0.015701 -0.174670 -0.009075
-----------------------------------------------------------------------------------
total drift: -0.024798 0.009994 0.073668
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.1309969247 eV
energy without entropy= -629.0760403353 energy(sigma->0) = -629.11267806
d Force = 0.9756949E-01[-0.139E-01, 0.209E+00] d Energy = 0.9620321E-01 0.137E-02
d Force = 0.4810152E+01[ 0.482E+01, 0.480E+01] d Ewald = 0.4808690E+01 0.146E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.096203 1 .order -0.097569 -0.209058 0.013919
(g-gl).g = 0.377E+00 g.g = 0.377E+00 gl.gl = 0.465E+00
g(Force) = 0.377E+00 g(Stress)= 0.000E+00 ortho =-0.678E-02
gamma = 0.81147
trial = 0.56308
opt step = 0.52668 (harmonic = 0.52793) maximal distance =0.04796825
next E = -629.131447 (d E = -0.09665)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 1) ---------------------------------------
eigenvalue-minimisations : 3968
total energy-change (2. order) :-0.2363916E-03 (-0.1479670E-01)
number of electron 379.0000134 magnetization
augmentation part 18.6781828 magnetization
free energy = -0.629131235955E+03 energy without entropy= -0.629076279248E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 2) ---------------------------------------
eigenvalue-minimisations : 4504
total energy-change (2. order) :-0.2774728E-03 (-0.3395379E-03)
number of electron 379.0000134 magnetization
augmentation part 18.6780089 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8621
0.8621
free energy = -0.629131513428E+03 energy without entropy= -0.629076556997E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 3) ---------------------------------------
eigenvalue-minimisations : 4624
total energy-change (2. order) : 0.2918412E-04 (-0.7958577E-05)
number of electron 379.0000134 magnetization
augmentation part 18.6780370 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4466
1.0282 1.8650
free energy = -0.629131484244E+03 energy without entropy= -0.629076528204E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 4) ---------------------------------------
eigenvalue-minimisations : 4448
total energy-change (2. order) : 0.9808038E-05 (-0.8009780E-05)
number of electron 379.0000134 magnetization
augmentation part 18.6780370 magnetization
free energy = -0.629131474436E+03 energy without entropy= -0.629076519011E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -87.0156 2 -84.9029 3 -86.8908 4 -86.0149 5 -86.5203
6 -86.3827 7 -86.3827 8 -86.2314 9 -86.4710 10 -86.6993
11 -86.9946 12 -86.4004 13 -86.5681 14 -85.8687 15 -86.6118
16 -86.4261 17 -86.2156 18 -86.7423 19 -86.0160 20 -86.7077
21 -85.8665 22 -86.9938 23 -86.6407 24 -86.6523 25 -86.3205
26 -73.1629 27 -73.4553 28 -72.7311 29 -72.8000 30 -72.5279
31 -72.4397 32 -72.9612 33 -72.6977 34 -73.1476 35 -72.9020
36 -72.5277 37 -72.4956 38 -72.5756 39 -72.9796 40 -72.4661
41 -72.8461 42 -72.1205 43 -72.6023 44 -72.5752 45 -72.6335
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4174.43026 -4063.85210 -3659.54077 438.35441 -248.52832 284.03077
Hartree 2677.07292 2572.41894 2861.82128 33.70324 -186.88197 105.56485
E(xc) -1642.18597 -1641.45072 -1641.77029 0.56662 -0.25985 0.65824
Local -3782.59558 -3716.73775 -4415.92708 -429.22023 434.57121 -365.73794
n-local -107.37923 -102.09999 -97.78530 14.37171 1.11381 -1.44419
augment 91.31395 88.39129 86.41806 -3.70531 -0.72115 -1.08827
Kinetic 6464.71002 6391.69447 6392.03237 -65.53209 0.19740 -31.07109
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 3.8835109 5.7418109 2.6259504 -11.4616596 -0.5088735 -9.0876243
in kB 5.9327219 8.7715905 4.0115847 -17.5096298 -0.7773906 -13.8828882
external PRESSURE = 6.2386324 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.180E+02 -.521E+02 -.533E+02 -.189E+02 0.566E+02 0.578E+02 0.923E+00 -.473E+01 -.481E+01 -.405E-03 0.197E-04 0.385E-03
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-----------------------------------------------------------------------------------------------
0.473E+02 -.103E+03 -.256E+02 0.426E-12 -.291E-12 -.355E-13 -.474E+02 0.103E+03 0.257E+02 0.132E-01 -.377E-02 0.836E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.10921 6.40174 8.60880 0.016889 0.260927 0.007633
7.98532 5.46513 8.33622 -0.017144 -0.030973 -0.128610
3.47733 4.54101 0.03321 0.072483 0.072340 0.351357
2.13804 8.21240 2.70467 -0.060643 0.012016 -0.055704
6.90378 8.39496 0.25197 0.046476 -0.002583 0.013767
6.24506 5.48603 6.84052 0.161736 -0.107374 -0.089174
2.17553 1.21192 5.08327 -0.135682 0.102514 0.054923
5.30179 4.57832 2.73697 0.247470 0.113636 -0.093184
5.47095 1.08454 9.41865 -0.072687 0.119747 0.187831
0.14967 4.94158 5.47279 0.149367 -0.036028 -0.018698
4.39718 0.09185 6.89913 0.067091 -0.001674 -0.013084
2.24375 2.44513 9.76586 0.333548 0.070732 0.227603
10.05852 1.11420 8.93036 0.080983 -0.057635 0.049604
8.59208 8.90308 4.23403 0.058158 -0.035773 -0.025657
6.02954 1.72054 2.10436 -0.063380 -0.054747 0.031209
9.96240 7.09679 0.72665 0.047344 0.039121 -0.036291
8.77786 3.43921 7.41153 0.048086 0.111353 0.057055
6.16339 2.53977 7.00500 0.090757 -0.139140 0.046704
1.42327 2.03015 2.32867 -0.036709 0.029601 -0.008556
5.88270 8.21677 5.46447 -0.048431 0.102880 -0.054004
0.26619 9.49958 6.50415 -0.066068 -0.012073 0.084616
5.05226 8.97921 2.59166 -0.059858 0.042173 0.082557
0.29308 6.93165 7.81713 0.046925 0.101235 -0.017533
8.27794 5.95311 3.21275 0.085755 0.125766 0.093350
9.25156 1.26537 1.80643 -0.108252 0.013144 -0.011149
6.02259 7.46509 9.36457 -0.007132 0.025219 0.106472
3.74032 5.95626 9.36302 0.183890 -0.206233 -0.077171
4.60228 4.59466 1.22324 0.234234 0.084048 -0.632117
2.04691 0.96452 3.45887 0.065594 0.142997 -0.059694
2.38058 1.63823 1.03281 -0.109742 -0.176018 0.026004
3.66934 3.16152 9.24280 -0.012039 -0.229163 -0.224779
5.60109 3.99957 6.56066 -0.088717 -0.112958 -0.031272
6.04927 8.14780 1.62588 0.075063 -0.075034 0.070070
6.18417 6.61750 5.64537 0.010089 0.014331 -0.071296
4.23305 0.43754 8.50315 -0.067197 0.059224 0.011463
5.12020 1.66227 0.73706 0.133683 -0.086083 0.019914
8.13761 7.57067 3.41786 -0.077918 -0.129637 -0.004110
6.14456 2.35711 8.62046 -0.080580 0.087897 -0.029222
5.35991 1.30852 6.32152 -0.106989 0.016579 -0.015789
0.50726 6.64388 9.43525 -0.052553 0.007922 -0.102630
1.51448 1.41368 8.74239 -0.176865 0.046648 -0.034249
8.81553 6.85297 7.65297 0.064045 -0.043234 0.041619
1.03464 7.93843 1.48336 -0.052433 -0.037103 -0.062997
7.72892 2.41937 6.58595 0.096975 0.165830 -0.003771
9.34560 2.56761 8.69557 -0.118634 0.075859 -0.006885
6.81281 5.26878 2.85380 0.230272 0.135862 0.002185
4.96610 8.34448 4.10259 0.064086 0.003688 0.114928
5.01888 8.71458 6.79954 -0.007165 -0.077731 -0.021486
9.83412 8.56052 5.26826 -0.024484 0.016268 -0.070361
3.53544 8.85298 1.97888 -0.060000 0.018291 -0.000025
5.77245 0.27223 2.80979 -0.069636 -0.004811 0.129061
0.84325 5.80516 6.71426 -0.081078 0.120046 -0.101221
9.93488 3.54128 6.25079 -0.001768 -0.031566 0.043313
8.98960 5.45071 4.63884 -0.189910 -0.146984 -0.090278
2.81308 2.71916 5.31402 -0.121248 -0.058074 -0.119175
9.72487 0.65310 0.32527 0.039033 -0.000411 0.042370
6.80409 10.01616 9.55691 -0.054333 -0.094490 0.026829
9.30290 0.11725 3.22748 -0.014323 -0.028276 -0.056333
1.64556 4.10830 0.10538 0.043326 0.260188 -0.079739
9.29771 10.01342 7.85310 0.030096 0.029215 -0.045031
4.04160 5.53679 3.67526 -0.229373 -0.082532 0.013814
7.22367 9.42546 5.32160 -0.019316 -0.103382 -0.062512
9.39174 5.64857 1.75545 -0.029555 -0.013197 -0.095682
8.61122 8.14962 0.44378 -0.120737 -0.107924 -0.049131
3.17053 -0.00137 5.73638 0.144943 -0.040726 0.072312
1.34608 4.50945 4.33173 0.057641 0.042565 0.131343
1.22812 8.35429 7.38348 -0.049157 -0.191214 -0.032081
5.44285 2.92369 3.15410 0.055704 0.035245 0.010265
7.70140 2.03192 1.63481 0.057612 -0.026417 0.028693
0.72287 0.88672 5.87161 0.032353 -0.218108 0.118056
3.70066 4.96829 4.96852 0.053265 0.576971 0.545570
2.60046 4.01940 4.89879 -0.062860 -0.078360 -0.063853
9.02100 9.09329 0.34515 -0.052441 0.011193 -0.065347
3.17061 9.27750 5.21342 -0.009246 0.066104 -0.001361
2.03260 7.99708 6.85589 -0.008043 0.093238 0.063835
5.01806 2.66946 4.04378 -0.000685 -0.173840 0.100729
7.71529 2.71823 0.86751 -0.026006 0.008349 0.027367
0.06286 1.64804 6.00585 -0.156419 0.192371 -0.023095
6.98615 9.69752 8.52170 -0.051175 -0.059343 -0.032983
9.36382 0.89010 4.02707 -0.017070 -0.087555 0.011770
1.20636 4.65074 9.42032 0.035496 0.073432 0.047686
8.43612 0.41740 7.48226 -0.036577 -0.061999 -0.021094
4.44413 6.54572 3.76963 -0.179249 -0.062493 0.084816
7.62161 9.63343 6.31578 -0.021743 -0.057870 -0.054172
0.11765 5.09707 2.08576 -0.009463 -0.018593 0.161683
7.66372 0.47485 9.83061 -0.069943 -0.061165 0.023912
0.19428 9.93283 3.19714 -0.038218 -0.024856 -0.056093
0.96050 4.18120 0.94498 0.168042 0.110634 0.096827
8.96199 9.16309 8.45814 -0.003026 0.051587 -0.173252
3.17677 5.58878 2.97572 -0.162338 0.171679 0.192865
6.73133 0.17445 4.96205 0.040094 -0.008394 -0.029945
8.81754 5.00731 1.07051 0.073138 -0.154866 -0.143246
3.54903 5.69421 5.68473 0.032171 -0.243340 -0.257579
0.93203 3.85889 3.63541 0.022324 -0.168686 -0.001281
-----------------------------------------------------------------------------------
total drift: -0.028693 0.007858 0.072933
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.1314744357 eV
energy without entropy= -629.0765190109 energy(sigma->0) = -629.11315596
d Force = 0.4202931E-03[-0.592E-04, 0.900E-03] d Energy = 0.4775110E-03-0.572E-04
d Force =-0.3113007E+00[-0.311E+00,-0.311E+00] d Ewald =-0.3113007E+00 0.116E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) :-0.4136763E-01 (-0.1564918E+01)
number of electron 379.0000132 magnetization
augmentation part 18.6799080 magnetization
free energy = -0.629172851874E+03 energy without entropy= -0.629117875803E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 2) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) :-0.2954695E-01 (-0.3571796E-01)
number of electron 379.0000132 magnetization
augmentation part 18.6850693 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8917
0.8917
free energy = -0.629202398827E+03 energy without entropy= -0.629147423083E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 3) ---------------------------------------
eigenvalue-minimisations : 4544
total energy-change (2. order) : 0.3215242E-02 (-0.8384705E-03)
number of electron 379.0000132 magnetization
augmentation part 18.6826514 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4027
1.0360 1.7695
free energy = -0.629199183585E+03 energy without entropy= -0.629144208176E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 4) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) : 0.1164126E-02 (-0.6340348E-03)
number of electron 379.0000132 magnetization
augmentation part 18.6803963 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2650
1.9854 0.9048 0.9048
free energy = -0.629198019460E+03 energy without entropy= -0.629143039812E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 5) ---------------------------------------
eigenvalue-minimisations : 4568
total energy-change (2. order) :-0.4737501E-04 (-0.1487842E-03)
number of electron 379.0000132 magnetization
augmentation part 18.6810006 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2461
2.2107 0.9771 0.9771 0.8195
free energy = -0.629198066835E+03 energy without entropy= -0.629143087175E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 6) ---------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) : 0.8240509E-05 (-0.4474414E-04)
number of electron 379.0000132 magnetization
augmentation part 18.6813194 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2538
2.2704 1.0652 1.0652 0.9341 0.9341
free energy = -0.629198058594E+03 energy without entropy= -0.629143079399E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 7) ---------------------------------------
eigenvalue-minimisations : 4008
total energy-change (2. order) : 0.1111543E-04 (-0.4208118E-05)
number of electron 379.0000132 magnetization
augmentation part 18.6814905 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3370
2.5533 1.4637 0.9803 0.9803 1.2509 0.7936
free energy = -0.629198047479E+03 energy without entropy= -0.629143067758E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 8) ---------------------------------------
eigenvalue-minimisations : 3872
total energy-change (2. order) : 0.3612477E-05 (-0.2771330E-05)
number of electron 379.0000132 magnetization
augmentation part 18.6814905 magnetization
free energy = -0.629198043866E+03 energy without entropy= -0.629143063737E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
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6 -86.3563 7 -86.4084 8 -86.2899 9 -86.4873 10 -86.7006
11 -86.9889 12 -86.4047 13 -86.5404 14 -85.9018 15 -86.6517
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21 -85.8786 22 -87.0359 23 -86.6200 24 -86.6081 25 -86.3119
26 -73.1636 27 -73.4560 28 -72.7266 29 -72.8161 30 -72.5460
31 -72.4330 32 -72.9237 33 -72.7048 34 -73.1075 35 -72.8802
36 -72.5848 37 -72.5044 38 -72.5743 39 -72.9956 40 -72.4498
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61 -50.6076 62 -49.8919 63 -50.0961 64 -64.8302 65 -65.0927
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86 -34.3986 87 -34.4260 88 -34.3626 89 -34.2743 90 -33.6709
91 -34.1999 92 -34.1314 93 -35.5170 94 -35.5138
E-fermi : 4.2184 XC(G=0): -9.0563 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4179.63059 -4063.44681 -3656.05912 444.71162 -255.63579 284.24288
Hartree 2674.58200 2574.44308 2860.65130 36.15725 -190.32993 105.59379
E(xc) -1642.24319 -1641.46675 -1641.79760 0.55366 -0.24173 0.65517
Local -3775.40780 -3719.14342 -4417.46430 -437.67372 445.17905 -366.18939
n-local -107.36246 -102.56849 -97.97848 14.73183 0.66452 -1.40461
augment 91.34900 88.42607 86.42355 -3.75851 -0.68686 -1.07542
Kinetic 6465.22262 6391.81432 6391.84920 -65.77380 0.12708 -30.72931
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 3.8872478 5.4356758 3.0022207 -11.0516662 -0.9236676 -8.9068944
in kB 5.9384306 8.3039171 4.5864016 -16.8832953 -1.4110590 -13.6067924
external PRESSURE = 6.2762498 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.466E+02 -.992E+02 -.215E+02 -.263E-12 0.121E-12 0.284E-13 -.466E+02 0.992E+02 0.216E+02 -.113E-01 -.251E-02 -.853E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.11035 6.40914 8.60948 0.019392 0.108925 -0.196813
7.98239 5.46503 8.33106 0.045268 -0.005994 -0.083771
3.48759 4.54166 0.02420 -0.001781 -0.126484 0.281478
2.13579 8.21256 2.70068 -0.096563 -0.003117 -0.010624
6.90254 8.39513 0.25562 0.040454 -0.051460 -0.048839
6.24735 5.48323 6.83786 0.071104 -0.070256 -0.108351
2.17396 1.21386 5.08755 -0.072631 0.056763 -0.012263
5.30755 4.58115 2.73829 0.073777 0.134132 -0.283002
5.46780 1.08807 9.42284 -0.015023 0.008092 -0.088737
0.14964 4.94221 5.47145 0.106734 -0.063970 -0.082660
4.39651 0.09148 6.89832 0.088349 -0.022074 0.110948
2.24992 2.44731 9.77118 0.089694 -0.094805 -0.065629
10.05664 1.11150 8.93308 0.004115 0.089622 0.023905
8.59394 8.89946 4.23375 -0.028528 -0.129441 -0.141963
6.02677 1.71992 2.10783 0.076595 -0.109635 0.017920
9.96283 7.09576 0.72497 -0.010122 -0.011639 -0.075927
8.78223 3.44273 7.41602 0.008409 0.089495 0.072156
6.16461 2.53573 7.00683 0.152877 0.038570 -0.061972
1.42435 2.03484 2.33144 -0.111612 0.045866 -0.107376
5.88080 8.21955 5.46485 0.033338 -0.076849 0.057418
0.26592 9.49975 6.50332 -0.045945 -0.063436 0.100091
5.05018 8.97780 2.59587 -0.051966 -0.022338 0.019813
0.29467 6.93336 7.81525 -0.014605 0.018170 -0.015122
8.27477 5.95286 3.21378 0.282498 -0.052074 -0.061313
9.24922 1.26717 1.80800 -0.023971 -0.016572 -0.091392
6.01609 7.46453 9.37314 0.078991 0.128833 0.175833
3.74151 5.95347 9.35455 0.145094 -0.151758 -0.100170
4.61324 4.59688 1.20822 0.379916 0.065978 -0.252866
2.04357 0.97383 3.46011 0.121794 0.065028 0.056041
2.37027 1.62944 1.03014 -0.047534 -0.157268 0.085967
3.67675 3.14829 9.23216 -0.123664 -0.021515 -0.033521
5.59761 3.99738 6.55788 -0.017121 -0.178692 0.017650
6.05416 8.14769 1.63043 -0.066498 -0.008948 0.212332
6.18333 6.61772 5.64381 0.019192 0.047582 -0.056182
4.22945 0.44050 8.50153 -0.007211 0.064991 0.057779
5.12319 1.65939 0.73827 0.048353 -0.013789 0.170527
8.13471 7.56061 3.41750 -0.025375 0.316559 0.140024
6.14731 2.35834 8.62025 -0.107850 0.000104 0.082628
5.35590 1.30874 6.32191 -0.022863 0.041359 -0.043147
0.50640 6.64593 9.43170 -0.022884 -0.011507 -0.043316
1.50643 1.41716 8.73993 0.048676 0.201737 0.127674
8.81808 6.85220 7.65301 0.013801 -0.028049 0.019384
1.03422 7.93730 1.47965 -0.040654 -0.011383 -0.055253
7.73409 2.42418 6.58878 -0.043046 0.122414 -0.016259
9.34203 2.57016 8.70132 -0.076247 -0.032080 0.016121
6.81640 5.27499 2.84438 0.017413 0.003277 0.016756
4.96587 8.34026 4.10741 -0.026290 0.076902 -0.070881
5.01735 8.71287 6.80073 -0.002408 -0.036448 -0.010451
9.83496 8.55916 5.26705 -0.005464 0.009530 -0.065988
3.53123 8.85540 1.97907 0.087616 0.021320 0.018469
5.76772 0.27162 2.81673 -0.069365 0.051657 0.092314
0.84047 5.80656 6.71030 -0.035386 0.158208 -0.082177
9.93710 3.54475 6.25433 0.025739 -0.073640 0.023890
8.98475 5.44297 4.63494 -0.098030 -0.176122 -0.002162
2.81040 2.72141 5.31358 -0.050482 -0.035620 -0.118499
9.72185 0.64954 0.32689 0.031737 0.002022 0.071566
6.79997 10.01178 9.55646 -0.081359 0.015536 0.022731
9.30146 0.11546 3.22344 -0.051962 -0.085038 0.001772
1.65345 4.11503 0.10632 0.292552 0.135033 -0.020912
9.29771 10.01377 7.84937 -0.018667 0.038830 0.009759
4.04024 5.53922 3.67959 -0.161678 -0.097626 -0.049636
7.22444 9.42218 5.32019 -0.021249 -0.050820 -0.079064
9.39182 5.64705 1.75311 -0.016566 -0.057678 -0.058082
8.60704 8.14290 0.43838 -0.010164 0.053220 -0.033696
3.17222 -0.00317 5.73769 0.010924 0.124799 0.023738
1.34746 4.50710 4.33059 0.033550 0.005338 0.061507
1.22735 8.35194 7.38285 -0.101731 -0.042238 -0.029395
5.44436 2.92345 3.15676 0.020411 0.129722 0.027587
7.70254 2.03066 1.63348 -0.118856 -0.019568 0.091708
0.72084 0.88504 5.86998 -0.079803 -0.048802 0.138295
3.70428 4.98277 4.97510 -0.114355 -0.192361 0.166656
2.60462 4.02162 4.89491 0.010473 0.051891 0.073911
9.01470 9.09175 0.34005 -0.081115 -0.113779 -0.050358
3.17107 9.27967 5.21345 -0.012506 -0.030396 -0.053159
2.03401 8.00212 6.85881 0.070020 0.047099 0.016499
5.01834 2.66738 4.04654 0.012276 -0.147318 0.066161
7.71362 2.71967 0.86935 -0.017270 0.018130 0.006923
0.05841 1.65055 6.00485 -0.033462 0.050925 -0.041325
6.98306 9.69469 8.52074 -0.058118 -0.060998 -0.019061
9.36336 0.88598 4.02442 -0.018831 -0.078968 0.032365
1.22224 4.65574 9.42106 -0.058794 0.127867 -0.016978
8.43350 0.41473 7.48031 -0.024033 -0.042594 -0.025655
4.43287 6.54862 3.77809 -0.107722 0.012710 0.021709
7.62170 9.63353 6.31301 -0.003529 -0.070429 -0.023931
0.11754 5.09728 2.09228 -0.043304 0.007102 0.131998
7.65977 0.46999 9.83187 -0.067510 -0.054062 0.015060
0.19176 9.93122 3.19297 -0.000513 -0.031715 -0.064304
0.98797 4.19875 0.95950 0.121302 0.107304 0.073572
8.96046 9.16355 8.45275 -0.003388 0.027264 -0.157464
3.16654 5.59006 2.99384 -0.154805 0.159367 0.086724
6.73508 0.17366 4.96250 0.039108 -0.010908 -0.046199
8.82430 5.00100 1.06430 0.091293 -0.116437 -0.094360
3.54652 5.69570 5.68076 -0.040421 0.210681 0.148126
0.93577 3.84644 3.63699 0.049992 -0.081259 0.064717
-----------------------------------------------------------------------------------
total drift: -0.019096 0.009764 0.073723
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.1980438663 eV
energy without entropy= -629.1430637368 energy(sigma->0) = -629.17971716
d Force = 0.6683274E-01[ 0.337E-01, 0.999E-01] d Energy = 0.6656943E-01 0.263E-03
d Force = 0.1313391E+01[ 0.124E+01, 0.139E+01] d Ewald = 0.1313366E+01 0.248E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.066569 1 .order -0.066833 -0.099931 -0.033734
(g-gl).g = 0.171E+00 g.g = 0.179E+00 gl.gl = 0.377E+00
g(Force) = 0.179E+00 g(Stress)= 0.000E+00 ortho = 0.163E-02
gamma = 0.45369
trial = 0.55580
opt step = 0.84976 (harmonic = 0.83904) maximal distance =0.04200159
next E = -629.206926 (d E = -0.07545)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) :-0.1551540E-02 (-0.4381211E+00)
number of electron 379.0000119 magnetization
augmentation part 18.6821791 magnetization
free energy = -0.629199599019E+03 energy without entropy= -0.629144608185E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 2) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) :-0.8239253E-02 (-0.9988760E-02)
number of electron 379.0000119 magnetization
augmentation part 18.6844267 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8921
0.8921
free energy = -0.629207838272E+03 energy without entropy= -0.629152848188E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 3) ---------------------------------------
eigenvalue-minimisations : 4544
total energy-change (2. order) : 0.8972407E-03 (-0.2348109E-03)
number of electron 379.0000119 magnetization
augmentation part 18.6835598 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4040
1.0374 1.7707
free energy = -0.629206941031E+03 energy without entropy= -0.629151951144E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 4) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) : 0.3288571E-03 (-0.1794592E-03)
number of electron 379.0000119 magnetization
augmentation part 18.6826489 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2647
1.9890 0.9264 0.8787
free energy = -0.629206612174E+03 energy without entropy= -0.629151620161E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 5) ---------------------------------------
eigenvalue-minimisations : 4560
total energy-change (2. order) :-0.1333988E-04 (-0.4292813E-04)
number of electron 379.0000119 magnetization
augmentation part 18.6828955 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2418
2.2083 0.8197 0.9697 0.9697
free energy = -0.629206625514E+03 energy without entropy= -0.629151633636E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 6) ---------------------------------------
eigenvalue-minimisations : 4376
total energy-change (2. order) : 0.3306501E-05 (-0.1315411E-04)
number of electron 379.0000119 magnetization
augmentation part 18.6830584 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2538
2.2720 1.0756 1.0756 0.9228 0.9228
free energy = -0.629206622207E+03 energy without entropy= -0.629151630656E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 7) ---------------------------------------
eigenvalue-minimisations : 2736
total energy-change (2. order) : 0.3434769E-05 (-0.1126979E-05)
number of electron 379.0000119 magnetization
augmentation part 18.6830584 magnetization
free energy = -0.629206618773E+03 energy without entropy= -0.629151626983E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.9643 2 -84.8574 3 -86.8815 4 -86.0267 5 -86.4921
6 -86.3424 7 -86.4224 8 -86.3217 9 -86.4960 10 -86.7013
11 -86.9859 12 -86.4076 13 -86.5258 14 -85.9195 15 -86.6731
16 -86.4091 17 -86.1692 18 -86.7402 19 -86.0206 20 -86.6930
21 -85.8848 22 -87.0586 23 -86.6088 24 -86.5843 25 -86.3074
26 -73.1633 27 -73.4574 28 -72.7221 29 -72.8223 30 -72.5541
31 -72.4353 32 -72.9042 33 -72.7091 34 -73.0855 35 -72.8682
36 -72.6143 37 -72.5086 38 -72.5740 39 -73.0036 40 -72.4406
41 -72.7615 42 -72.0821 43 -72.6223 44 -72.5399 45 -72.5671
46 -72.6546 47 -73.0359 48 -73.0571 49 -72.2168 50 -72.6699
51 -72.9453 52 -72.6729 53 -72.5122 54 -72.6849 55 -73.0527
56 -73.0207 57 -50.0053 58 -50.2419 59 -50.0936 60 -49.9658
61 -50.6151 62 -49.8983 63 -50.0813 64 -64.8245 65 -65.1014
66 -64.7639 67 -64.7165 68 -64.8630 69 -65.2899 70 -64.6580
71 -64.6725 72 -29.9767 73 -35.6253 74 -36.1391 75 -35.7442
76 -35.7970 77 -36.0661 78 -35.5945 79 -34.5119 80 -34.5135
81 -34.1973 82 -34.4881 83 -34.0257 84 -34.4189 85 -34.3275
86 -34.3929 87 -34.4364 88 -34.3618 89 -34.2730 90 -33.6785
91 -34.2079 92 -34.1069 93 -35.5994 94 -35.4982
E-fermi : 4.2106 XC(G=0): -9.0562 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2820 2.00000
2 -18.0264 2.00000
3 -17.9241 2.00000
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63 -5.2860 2.00000
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106 -2.2540 2.00000
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128 -1.1556 2.00000
129 -1.1410 2.00000
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150 -0.3015 2.00000
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158 0.0340 2.00000
159 0.0520 2.00000
160 0.1506 2.00000
161 0.1922 2.00000
162 0.2037 2.00000
163 0.2898 2.00000
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165 0.3611 2.00000
166 0.4536 2.00000
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168 0.5014 2.00000
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170 0.6332 2.00000
171 0.6972 2.00000
172 0.7212 2.00000
173 0.8023 2.00000
174 0.8223 2.00000
175 0.8936 2.00000
176 0.9252 2.00000
177 1.0204 2.00000
178 1.1384 2.00000
179 1.2792 2.00000
180 1.3698 2.00000
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184 1.7587 2.00000
185 1.8973 2.00000
186 2.3641 2.00000
187 2.5971 2.00000
188 3.1057 2.00000
189 3.5020 2.00001
190 4.2171 0.94508
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194 6.6534 -0.00000
195 6.8000 -0.00000
196 6.9364 -0.00000
197 7.0848 -0.00000
198 7.2215 -0.00000
199 7.3720 -0.00000
200 7.5246 -0.00000
201 7.8585 -0.00000
202 7.9845 -0.00000
203 8.0461 -0.00000
204 8.1148 -0.00000
205 8.2598 -0.00000
206 8.2837 -0.00000
207 8.3952 -0.00000
208 8.4227 -0.00000
209 8.4280 -0.00000
210 8.6755 -0.00000
211 8.7420 -0.00000
212 8.7712 -0.00000
213 8.8180 -0.00000
214 8.8496 -0.00000
215 8.9678 -0.00000
216 8.9878 -0.00000
217 9.0528 -0.00000
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222 9.3485 -0.00000
223 9.4710 -0.00000
224 9.5251 -0.00000
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239 10.4336 0.00000
240 10.4491 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2751 2.00000
2 -18.0268 2.00000
3 -17.9217 2.00000
4 -17.8058 2.00000
5 -17.6491 2.00000
6 -17.5864 2.00000
7 -17.5553 2.00000
8 -17.4267 2.00000
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12 -17.1388 2.00000
13 -17.0375 2.00000
14 -16.8901 2.00000
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19 -16.6941 2.00000
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22 -16.5502 2.00000
23 -16.4984 2.00000
24 -16.4350 2.00000
25 -16.3975 2.00000
26 -16.3069 2.00000
27 -16.2577 2.00000
28 -16.2293 2.00000
29 -16.1941 2.00000
30 -16.1309 2.00000
31 -15.7738 2.00000
32 -14.0694 2.00000
33 -13.5607 2.00000
34 -13.3028 2.00000
35 -12.9730 2.00000
36 -12.9600 2.00000
37 -12.8977 2.00000
38 -12.7926 2.00000
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40 -10.0533 2.00000
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45 -9.2003 2.00000
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60 -5.6481 2.00000
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66 -4.9082 2.00000
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68 -4.7092 2.00000
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71 -4.4635 2.00000
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.828 26.271 0.007 0.018 -0.007 0.014 0.035 -0.012
26.271 36.661 0.010 0.025 -0.009 0.019 0.048 -0.017
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-0.012 -0.017 0.000 0.001 7.893 0.001 0.003 14.724
total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4182.41568 -4063.13790 -3654.21554 448.04553 -259.30827 284.39982
Hartree 2673.25910 2575.56592 2860.03992 37.45099 -192.12630 105.62562
E(xc) -1642.27211 -1641.47468 -1641.81141 0.54692 -0.23254 0.65314
Local -3771.56600 -3720.55411 -4418.28287 -442.11727 450.69286 -366.48315
n-local -107.34042 -102.77917 -98.05870 14.91832 0.43146 -1.37691
augment 91.36455 88.44128 86.42433 -3.78677 -0.66870 -1.06850
Kinetic 6465.49025 6391.87805 6391.75569 -65.89734 0.08764 -30.54325
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 3.8973490 5.3170648 3.2290950 -10.8396352 -1.1238637 -8.7932395
in kB 5.9538619 8.1227187 4.9329906 -16.5593821 -1.7168925 -13.4331654
external PRESSURE = 6.3365237 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.237E+02 0.311E+02 0.566E+02 -.215E+02 -.330E+02 -.613E+02 -.225E+01 0.193E+01 0.440E+01 -.157E-02 0.237E-02 0.904E-03
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-----------------------------------------------------------------------------------------------
0.462E+02 -.975E+02 -.193E+02 0.114E-12 -.369E-12 -.277E-12 -.462E+02 0.975E+02 0.194E+02 -.191E-01 -.160E-01 -.189E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.11095 6.41305 8.60983 0.019080 0.031693 -0.308005
7.98083 5.46498 8.32833 0.075866 0.005173 -0.059477
3.49301 4.54201 0.01943 -0.039359 -0.229762 0.242885
2.13460 8.21264 2.69856 -0.116653 -0.012908 0.012018
6.90189 8.39523 0.25756 0.039226 -0.076257 -0.083412
6.24856 5.48176 6.83645 0.020404 -0.051353 -0.118757
2.17312 1.21489 5.08982 -0.040278 0.037358 -0.045286
5.31059 4.58264 2.73898 -0.009894 0.145039 -0.372972
5.46613 1.08994 9.42506 0.013562 -0.057023 -0.237998
0.14963 4.94255 5.47074 0.083182 -0.078944 -0.114798
4.39615 0.09128 6.89790 0.100534 -0.033162 0.176692
2.25317 2.44847 9.77399 -0.034132 -0.179944 -0.213730
10.05564 1.11007 8.93452 -0.038274 0.165661 0.010585
8.59493 8.89754 4.23360 -0.072674 -0.177696 -0.200730
6.02531 1.71960 2.10967 0.147671 -0.138738 0.007444
9.96307 7.09522 0.72407 -0.040687 -0.039249 -0.101714
8.78453 3.44459 7.41840 -0.010488 0.085894 0.080229
6.16526 2.53359 7.00779 0.184403 0.124691 -0.118095
1.42492 2.03731 2.33291 -0.151369 0.055091 -0.164666
5.87979 8.22101 5.46506 0.076560 -0.171196 0.119486
0.26578 9.49984 6.50287 -0.036721 -0.091869 0.110799
5.04908 8.97705 2.59810 -0.045178 -0.052749 -0.014146
0.29551 6.93426 7.81425 -0.047444 -0.026314 -0.015034
8.27310 5.95272 3.21433 0.391892 -0.150489 -0.139257
9.24798 1.26813 1.80883 0.019850 -0.031204 -0.132665
6.01266 7.46424 9.37768 0.122826 0.183672 0.215814
3.74213 5.95199 9.35007 0.122393 -0.121102 -0.114738
4.61904 4.59805 1.20028 0.456106 0.054234 -0.055607
2.04180 0.97876 3.46076 0.151817 0.021011 0.119165
2.36482 1.62479 1.02872 -0.015075 -0.145341 0.116428
3.68067 3.14129 9.22653 -0.179515 0.083440 0.063914
5.59578 3.99622 6.55640 0.020263 -0.211276 0.043058
6.05675 8.14763 1.63284 -0.141382 0.026804 0.287787
6.18289 6.61784 5.64299 0.023886 0.064794 -0.048120
4.22755 0.44207 8.50067 0.023132 0.067536 0.081272
5.12477 1.65787 0.73891 0.003853 0.024860 0.253234
8.13318 7.55529 3.41731 0.001758 0.558186 0.216627
6.14876 2.35900 8.62014 -0.120818 -0.046399 0.142321
5.35377 1.30885 6.32211 0.022100 0.054825 -0.056878
0.50595 6.64702 9.42983 -0.007050 -0.021544 -0.011570
1.50218 1.41900 8.73862 0.167700 0.280172 0.207859
8.81943 6.85180 7.65303 -0.013724 -0.019547 0.007223
1.03399 7.93670 1.47769 -0.033783 0.002200 -0.051065
7.73682 2.42672 6.59028 -0.115884 0.097789 -0.023039
9.34014 2.57151 8.70435 -0.054392 -0.087100 0.030138
6.81830 5.27828 2.83941 -0.098467 -0.068782 0.020742
4.96574 8.33803 4.10996 -0.075591 0.114383 -0.171254
5.01655 8.71197 6.80136 -0.000268 -0.014523 -0.004000
9.83541 8.55844 5.26642 0.004745 0.005795 -0.063328
3.52900 8.85667 1.97917 0.165320 0.023540 0.029332
5.76521 0.27130 2.82040 -0.068918 0.080765 0.073371
0.83900 5.80729 6.70820 -0.011066 0.177516 -0.072541
9.93828 3.54658 6.25620 0.041755 -0.095677 0.013457
8.98218 5.43887 4.63288 -0.046677 -0.191396 0.045349
2.80899 2.72260 5.31334 -0.012820 -0.023229 -0.116853
9.72026 0.64765 0.32775 0.026845 0.003034 0.086762
6.79779 10.00946 9.55622 -0.095317 0.075259 0.020350
9.30069 0.11451 3.22131 -0.070753 -0.114505 0.034156
1.65762 4.11858 0.10682 0.415371 0.068058 0.017918
9.29771 10.01395 7.84739 -0.044851 0.045295 0.037647
4.03952 5.54050 3.68187 -0.127487 -0.104145 -0.083391
7.22485 9.42045 5.31945 -0.021347 -0.021934 -0.086774
9.39186 5.64625 1.75186 -0.009257 -0.084107 -0.038901
8.60483 8.13935 0.43552 0.048777 0.138038 -0.025551
3.17311 -0.00413 5.73839 -0.061188 0.212187 -0.002157
1.34819 4.50585 4.32998 0.020784 -0.015055 0.024596
1.22695 8.35070 7.38252 -0.128709 0.037898 -0.028451
5.44515 2.92332 3.15816 0.001233 0.179235 0.037402
7.70314 2.02999 1.63278 -0.212645 -0.015214 0.124139
0.71976 0.88416 5.86911 -0.137781 0.040102 0.147517
3.70620 4.99043 4.97857 -0.191828 -0.617394 -0.057653
2.60683 4.02280 4.89285 0.044314 0.119274 0.148108
9.01137 9.09094 0.33735 -0.095355 -0.178718 -0.042692
3.17132 9.28082 5.21346 -0.014620 -0.081580 -0.080872
2.03476 8.00478 6.86036 0.111525 0.023043 -0.008270
5.01849 2.66628 4.04799 0.019422 -0.133167 0.047771
7.71274 2.72043 0.87033 -0.012813 0.023107 -0.003556
0.05605 1.65187 6.00432 0.029858 -0.021906 -0.050515
6.98143 9.69319 8.52022 -0.061821 -0.062094 -0.011777
9.36311 0.88380 4.02303 -0.019729 -0.074612 0.043239
1.23065 4.65838 9.42145 -0.108815 0.157301 -0.052322
8.43210 0.41331 7.47927 -0.017594 -0.032258 -0.028072
4.42692 6.55016 3.78257 -0.070050 0.052580 -0.012122
7.62175 9.63357 6.31155 0.006025 -0.077117 -0.007935
0.11748 5.09740 2.09573 -0.061437 0.020535 0.115540
7.65768 0.46742 9.83253 -0.066541 -0.050458 0.010227
0.19042 9.93037 3.19076 0.019220 -0.035382 -0.068665
1.00250 4.20803 0.96717 0.101198 0.104834 0.056034
8.95964 9.16380 8.44990 -0.003747 0.014089 -0.148958
3.16112 5.59074 3.00343 -0.149135 0.152486 0.032414
6.73706 0.17324 4.96274 0.038838 -0.012626 -0.054634
8.82787 4.99766 1.06101 0.100957 -0.095850 -0.068353
3.54519 5.69649 5.67866 -0.087268 0.468689 0.381153
0.93775 3.83986 3.63783 0.064417 -0.034271 0.099154
-----------------------------------------------------------------------------------
total drift: -0.007994 0.017197 0.072550
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.2066187725 eV
energy without entropy= -629.1516269833 energy(sigma->0) = -629.18828818
d Force = 0.8562534E-02[-0.717E-03, 0.178E-01] d Energy = 0.8574906E-02-0.124E-04
d Force = 0.6326556E+00[ 0.611E+00, 0.654E+00] d Ewald = 0.6326535E+00 0.208E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) :-0.3919932E-01 (-0.9711914E+00)
number of electron 379.0000102 magnetization
augmentation part 18.6816972 magnetization
free energy = -0.629245821525E+03 energy without entropy= -0.629190815174E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 2) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) :-0.1771950E-01 (-0.2104023E-01)
number of electron 379.0000102 magnetization
augmentation part 18.6851199 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8656
0.8656
free energy = -0.629263541028E+03 energy without entropy= -0.629208529842E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 3) ---------------------------------------
eigenvalue-minimisations : 4608
total energy-change (2. order) : 0.1592527E-02 (-0.4161166E-03)
number of electron 379.0000102 magnetization
augmentation part 18.6833905 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4355
1.0299 1.8411
free energy = -0.629261948500E+03 energy without entropy= -0.629206935745E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 4) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) : 0.6680867E-03 (-0.3626335E-03)
number of electron 379.0000102 magnetization
augmentation part 18.6819680 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2808
2.0729 0.9617 0.8079
free energy = -0.629261280413E+03 energy without entropy= -0.629206266925E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 5) ---------------------------------------
eigenvalue-minimisations : 4496
total energy-change (2. order) :-0.3730380E-04 (-0.8726441E-04)
number of electron 379.0000102 magnetization
augmentation part 18.6820811 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2301
2.2443 0.8547 0.9107 0.9107
free energy = -0.629261317717E+03 energy without entropy= -0.629206304802E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 6) ---------------------------------------
eigenvalue-minimisations : 4432
total energy-change (2. order) : 0.1023555E-04 (-0.2449475E-04)
number of electron 379.0000102 magnetization
augmentation part 18.6824215 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2602
2.2474 1.1006 1.1006 0.9261 0.9261
free energy = -0.629261307482E+03 energy without entropy= -0.629206294733E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 7) ---------------------------------------
eigenvalue-minimisations : 3168
total energy-change (2. order) : 0.5028280E-05 (-0.2451347E-05)
number of electron 379.0000102 magnetization
augmentation part 18.6824215 magnetization
free energy = -0.629261302453E+03 energy without entropy= -0.629206289671E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.9690 2 -84.8642 3 -86.8845 4 -86.0343 5 -86.4805
6 -86.3576 7 -86.4064 8 -86.3280 9 -86.4968 10 -86.7152
11 -86.9885 12 -86.4141 13 -86.5368 14 -85.8968 15 -86.6462
16 -86.4260 17 -86.1788 18 -86.7334 19 -86.0182 20 -86.6874
21 -85.8804 22 -87.0301 23 -86.6078 24 -86.6081 25 -86.2962
26 -73.1660 27 -73.4449 28 -72.7345 29 -72.8034 30 -72.5529
31 -72.4386 32 -72.8976 33 -72.6837 34 -73.0889 35 -72.8782
36 -72.5996 37 -72.5245 38 -72.5682 39 -72.9919 40 -72.4539
41 -72.7655 42 -72.0894 43 -72.6371 44 -72.5460 45 -72.5752
46 -72.6597 47 -73.0197 48 -73.0781 49 -72.2020 50 -72.6622
51 -72.9173 52 -72.6765 53 -72.5125 54 -72.7119 55 -73.0331
56 -73.0205 57 -49.9997 58 -50.2269 59 -50.1064 60 -49.9666
61 -50.6200 62 -49.8831 63 -50.1056 64 -64.8318 65 -65.0902
66 -64.7735 67 -64.7261 68 -64.8360 69 -65.2806 70 -64.6472
71 -64.6839 72 -29.9696 73 -35.6558 74 -36.1048 75 -35.7467
76 -35.7478 77 -36.0473 78 -35.5797 79 -34.4988 80 -34.4947
81 -34.1995 82 -34.4920 83 -34.0124 84 -34.4057 85 -34.3411
86 -34.3902 87 -34.4231 88 -34.3418 89 -34.2861 90 -33.6913
91 -34.1955 92 -34.1192 93 -35.5543 94 -35.4920
E-fermi : 4.2043 XC(G=0): -9.0565 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -18.0158 2.00000
3 -17.9160 2.00000
4 -17.7626 2.00000
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104 -2.4019 2.00000
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116 -1.6938 2.00000
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128 -1.1493 2.00000
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150 -0.2994 2.00000
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152 -0.2027 2.00000
153 -0.1518 2.00000
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159 0.0542 2.00000
160 0.1608 2.00000
161 0.1851 2.00000
162 0.2046 2.00000
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164 0.3094 2.00000
165 0.3640 2.00000
166 0.4472 2.00000
167 0.4858 2.00000
168 0.5041 2.00000
169 0.5469 2.00000
170 0.6346 2.00000
171 0.6934 2.00000
172 0.7246 2.00000
173 0.7902 2.00000
174 0.8189 2.00000
175 0.8995 2.00000
176 0.9214 2.00000
177 1.0312 2.00000
178 1.1470 2.00000
179 1.2812 2.00000
180 1.3745 2.00000
181 1.5908 2.00000
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184 1.7729 2.00000
185 1.9063 2.00000
186 2.3587 2.00000
187 2.5804 2.00000
188 3.0892 2.00000
189 3.4971 2.00001
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200 7.5226 -0.00000
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207 8.3910 -0.00000
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212 8.7714 -0.00000
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216 8.9884 -0.00000
217 9.0513 -0.00000
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223 9.4719 -0.00000
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236 10.2678 0.00000
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238 10.3473 0.00000
239 10.4367 0.00000
240 10.4545 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -18.0164 2.00000
3 -17.9130 2.00000
4 -17.8079 2.00000
5 -17.6458 2.00000
6 -17.5861 2.00000
7 -17.5497 2.00000
8 -17.4247 2.00000
9 -17.4055 2.00000
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25 -16.3957 2.00000
26 -16.3055 2.00000
27 -16.2630 2.00000
28 -16.2330 2.00000
29 -16.2021 2.00000
30 -16.1381 2.00000
31 -15.7853 2.00000
32 -14.0747 2.00000
33 -13.5409 2.00000
34 -13.2823 2.00000
35 -12.9904 2.00000
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38 -12.7565 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.828 26.271 0.008 0.018 -0.007 0.014 0.034 -0.012
26.271 36.661 0.011 0.025 -0.009 0.020 0.048 -0.017
0.008 0.011 4.235 -0.002 0.000 7.894 -0.004 0.000
0.018 0.025 -0.002 4.228 0.001 -0.004 7.882 0.001
-0.007 -0.009 0.000 0.001 4.234 0.000 0.001 7.892
0.014 0.020 7.894 -0.004 0.000 14.727 -0.007 0.000
0.034 0.048 -0.004 7.882 0.001 -0.007 14.704 0.003
-0.012 -0.017 0.000 0.001 7.892 0.000 0.003 14.724
total augmentation occupancy for first ion, spin component: 1
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1.139 -0.851 3.619 1.223 2.098 -1.115 -0.395 -0.779
2.810 -2.057 1.223 4.125 -0.616 -0.398 -1.118 0.188
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0.090 -0.078 -0.779 0.188 -1.739 0.290 -0.057 0.590
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4181.62143 -4063.02890 -3655.33417 451.98499 -263.19031 286.33965
Hartree 2672.15320 2576.93464 2860.09749 38.58050 -194.94590 106.39202
E(xc) -1642.24888 -1641.41861 -1641.76982 0.54273 -0.23544 0.65203
Local -3770.82919 -3722.10262 -4417.80497 -446.83465 457.39155 -368.95243
n-local -107.04828 -102.90624 -98.01869 15.06352 0.41820 -1.37331
augment 91.36853 88.46533 86.43966 -3.81234 -0.66073 -1.05229
Kinetic 6465.26263 6391.53188 6391.52037 -65.96088 0.01484 -30.37540
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.4142483 4.8531490 2.5075377 -10.4361418 -1.2077902 -8.3697339
in kB 6.7435133 7.4140086 3.8306893 -15.9429773 -1.8451045 -12.7861887
external PRESSURE = 5.9960704 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.233E+02 0.300E+02 0.570E+02 -.211E+02 -.320E+02 -.617E+02 -.212E+01 0.209E+01 0.440E+01 -.183E-02 0.503E-03 -.382E-03
0.337E+02 0.549E+02 -.956E+02 -.379E+02 -.588E+02 0.988E+02 0.423E+01 0.388E+01 -.320E+01 0.254E-02 0.160E-02 -.553E-03
0.568E+02 -.649E+02 -.283E+02 -.605E+02 0.631E+02 0.289E+02 0.376E+01 0.150E+01 -.491E+00 -.488E-02 0.378E-02 -.116E-02
0.279E+02 0.590E+02 -.785E+02 -.292E+02 -.611E+02 0.877E+02 0.124E+01 0.212E+01 -.923E+01 -.259E-02 -.349E-02 -.738E-03
-.266E+02 0.125E+02 0.142E+02 0.267E+02 -.692E+01 -.154E+02 -.147E+00 -.562E+01 0.126E+01 0.197E-02 -.328E-02 -.312E-02
-.139E+02 -.143E+02 -.669E+02 0.200E+02 0.145E+02 0.732E+02 -.606E+01 -.256E+00 -.645E+01 0.172E-02 0.193E-02 0.110E-02
0.114E+02 0.456E+01 0.959E+00 -.147E+02 -.794E+01 0.104E+01 0.322E+01 0.339E+01 -.203E+01 -.206E-02 0.479E-03 0.797E-03
0.314E+01 -.132E+02 -.347E+01 -.901E+01 0.125E+02 0.987E+01 0.575E+01 0.740E+00 -.670E+01 0.280E-03 0.318E-02 -.507E-03
-.285E+01 0.554E+02 -.250E+02 0.974E+01 -.578E+02 0.261E+02 -.686E+01 0.235E+01 -.118E+01 -.641E-03 -.109E-02 -.151E-02
-.201E+02 -.334E+02 0.489E+02 0.229E+02 0.285E+02 -.504E+02 -.278E+01 0.483E+01 0.143E+01 0.242E-03 0.282E-02 0.117E-02
0.614E+02 0.348E+02 -.142E+02 -.621E+02 -.348E+02 0.109E+02 0.842E+00 -.789E-02 0.344E+01 -.169E-02 -.235E-02 0.224E-02
0.458E+02 -.372E+02 0.673E+01 -.490E+02 0.422E+02 -.297E+01 0.312E+01 -.516E+01 -.388E+01 -.266E-02 0.141E-02 -.164E-02
-.739E+01 0.420E+02 0.512E+01 0.501E+01 -.429E+02 -.830E+01 0.233E+01 0.108E+01 0.319E+01 0.230E-02 -.369E-03 -.874E-03
-.796E+01 -.568E+02 0.347E+02 0.643E+01 0.601E+02 -.318E+02 0.149E+01 -.325E+01 -.294E+01 0.209E-02 -.417E-02 0.637E-03
-.618E+02 -.524E+02 -.404E+02 0.591E+02 0.532E+02 0.411E+02 0.279E+01 -.911E+00 -.584E+00 0.104E-02 0.160E-02 -.216E-02
-.491E+01 0.544E+02 -.333E+02 0.138E+01 -.563E+02 0.353E+02 0.347E+01 0.182E+01 -.215E+01 0.201E-02 -.217E-02 -.142E-02
0.239E+02 -.103E+03 -.531E+02 -.239E+02 0.106E+03 0.526E+02 0.990E-02 -.312E+01 0.593E+00 0.179E-02 0.325E-02 -.471E-03
0.323E+01 -.381E+02 0.370E+02 -.490E+00 0.372E+02 -.346E+02 -.267E+01 0.966E+00 -.246E+01 0.176E-02 0.219E-02 0.651E-03
0.960E+02 -.104E+03 -.140E+02 -.974E+02 0.107E+03 0.146E+02 0.121E+01 -.329E+01 -.708E+00 -.105E-02 0.190E-02 -.538E-03
-.253E+02 0.704E+01 -.230E+02 0.290E+02 -.227E+01 0.223E+02 -.366E+01 -.489E+01 0.770E+00 0.123E-02 -.344E-02 0.243E-02
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0.513E+02 0.842E+01 0.262E+02 -.502E+02 -.939E+01 -.269E+02 -.112E+01 0.101E+01 0.673E+00 -.173E-02 -.408E-02 -.121E-02
-.668E+02 -.958E+01 -.214E+02 0.640E+02 0.113E+02 0.205E+02 0.270E+01 -.173E+01 0.934E+00 0.120E-02 -.135E-02 0.520E-03
-.466E+02 0.729E+02 0.572E+02 0.508E+02 -.708E+02 -.615E+02 -.395E+01 -.220E+01 0.412E+01 0.400E-02 -.442E-03 0.543E-03
-.285E+02 -.763E+02 -.740E+02 0.284E+02 0.741E+02 0.773E+02 0.103E+00 0.211E+01 -.336E+01 0.232E-02 -.932E-04 -.101E-02
0.344E+02 0.551E+02 0.179E+02 -.315E+02 -.491E+02 -.196E+02 -.281E+01 -.607E+01 0.186E+01 0.748E-03 0.205E-02 0.501E-02
0.938E+02 -.110E+03 0.277E+02 -.116E+03 0.126E+03 -.283E+02 0.222E+02 -.159E+02 0.458E+00 -.329E-02 0.320E-03 -.687E-02
-.238E+02 -.668E+02 0.740E+01 0.337E+02 0.681E+02 -.101E+02 -.955E+01 -.123E+01 0.279E+01 0.614E-02 0.600E-02 -.891E-02
0.771E+01 0.532E+02 0.646E+02 0.137E+01 -.736E+02 -.752E+02 -.897E+01 0.205E+02 0.107E+02 -.342E-02 0.388E-02 0.206E-02
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-.120E+02 -.691E+02 0.102E+03 0.367E+02 0.606E+02 -.125E+03 -.248E+02 0.863E+01 0.227E+02 -.549E-02 -.941E-03 -.384E-02
0.669E+02 -.685E+02 0.326E+02 -.914E+02 0.697E+02 -.470E+02 0.245E+02 -.130E+01 0.144E+02 0.545E-03 -.446E-04 0.120E-02
0.140E+02 0.108E+03 0.296E+02 -.964E+01 -.129E+03 -.228E+02 -.439E+01 0.214E+02 -.667E+01 0.310E-03 -.401E-02 0.303E-02
-.625E+01 0.684E+02 -.674E+01 0.113E+02 -.780E+02 -.119E+02 -.504E+01 0.955E+01 0.186E+02 0.223E-02 0.129E-02 0.171E-02
0.144E+03 0.116E+03 -.755E+02 -.168E+03 -.122E+03 0.895E+02 0.242E+02 0.560E+01 -.140E+02 -.477E-02 -.217E-02 0.765E-03
0.533E+02 -.259E+02 -.435E+02 -.772E+02 0.366E+02 0.479E+02 0.238E+02 -.107E+02 -.427E+01 0.285E-03 0.858E-03 0.100E-02
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-.772E+02 -.130E+03 -.912E+02 0.886E+02 0.149E+03 0.109E+03 -.114E+02 -.193E+02 -.174E+02 0.801E-03 0.246E-02 0.763E-03
-.984E+01 -.204E+02 0.127E+03 0.987E+01 0.184E+02 -.152E+03 0.648E-01 0.199E+01 0.249E+02 -.176E-02 0.373E-03 0.298E-02
-.104E+03 0.560E+02 -.546E+02 0.120E+03 -.670E+02 0.598E+02 -.163E+02 0.110E+02 -.522E+01 0.168E-02 -.316E-03 -.291E-02
-.567E+02 0.515E+02 0.587E+02 0.718E+02 -.655E+02 -.820E+02 -.149E+02 0.141E+02 0.235E+02 -.636E-03 0.425E-02 0.169E-02
0.903E+02 -.148E+02 -.599E+01 -.109E+03 0.320E+02 -.652E+01 0.188E+02 -.173E+02 0.125E+02 0.516E-02 -.167E-02 -.182E-03
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-.523E+02 0.314E+02 0.145E+03 0.657E+02 -.485E+02 -.167E+03 -.135E+02 0.171E+02 0.218E+02 0.396E-02 0.637E-02 0.228E-02
0.125E+02 -.123E+03 -.116E+03 -.160E+02 0.135E+03 0.135E+03 0.347E+01 -.123E+02 -.188E+02 0.152E-02 0.415E-02 0.112E-02
-.324E+02 0.608E+02 0.636E+02 0.325E+02 -.607E+02 -.688E+02 -.122E+00 -.159E+00 0.534E+01 0.395E-02 0.294E-02 -.405E-02
0.117E+03 0.574E+02 -.708E+01 -.135E+03 -.664E+02 0.995E+01 0.177E+02 0.906E+01 -.295E+01 -.259E-02 -.591E-02 0.589E-03
0.667E+02 0.122E+03 -.107E+03 -.701E+02 -.139E+03 0.127E+03 0.344E+01 0.172E+02 -.207E+02 -.224E-02 -.693E-02 0.390E-02
-.863E+02 0.751E+02 0.517E+02 0.987E+02 -.977E+02 -.537E+02 -.123E+02 0.226E+02 0.197E+01 0.125E-02 -.738E-02 0.755E-03
0.106E+03 0.352E+02 0.115E+03 -.115E+03 -.281E+02 -.137E+03 0.845E+01 -.706E+01 0.227E+02 -.345E-02 -.394E-02 -.207E-02
-.345E+02 -.499E+02 -.643E+02 0.425E+02 0.497E+02 0.826E+02 -.811E+01 0.242E+00 -.182E+02 -.214E-02 -.259E-02 0.156E-02
-.153E+03 -.209E+01 -.176E+02 0.175E+03 -.203E+01 0.198E+02 -.215E+02 0.426E+01 -.235E+01 -.135E-02 0.440E-02 0.272E-03
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0.121E+02 0.510E+02 0.288E+02 -.247E+02 -.508E+02 -.193E+02 0.126E+02 -.309E+00 -.943E+01 0.458E-03 -.235E-02 -.124E-03
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-.401E+02 0.385E+02 -.688E+02 0.434E+02 -.558E+02 0.716E+02 -.323E+01 0.174E+02 -.282E+01 0.170E-02 -.327E-02 0.973E-03
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0.128E+02 -.273E+02 0.230E+02 -.176E+02 0.243E+02 -.259E+02 0.480E+01 0.289E+01 0.294E+01 0.111E-02 -.341E-02 -.760E-03
0.626E+02 -.623E+02 -.424E+02 -.628E+02 0.613E+02 0.430E+02 0.540E+00 0.109E+01 -.529E+00 0.282E-02 0.618E-02 -.523E-03
0.502E+01 0.273E+02 -.147E+01 -.255E+01 -.284E+02 0.597E-02 -.251E+01 0.111E+01 0.154E+01 0.128E-02 -.290E-02 -.775E-03
0.360E+02 -.463E+02 0.722E+02 -.338E+02 0.473E+02 -.764E+02 -.220E+01 -.109E+01 0.409E+01 -.485E-02 0.312E-02 0.958E-03
-.328E+02 -.333E+02 -.454E+01 0.340E+02 0.319E+02 0.271E+01 -.126E+01 0.131E+01 0.178E+01 0.246E-02 -.425E-02 0.107E-02
-.253E+02 0.584E+02 0.195E+02 0.242E+02 -.555E+02 -.186E+02 0.107E+01 -.294E+01 -.999E+00 0.234E-02 0.125E-03 -.840E-03
-.149E+02 0.501E+02 -.794E+01 0.119E+02 -.589E+02 0.929E+01 0.301E+01 0.882E+01 -.134E+01 0.115E-02 -.440E-02 -.417E-02
0.477E+02 0.578E+02 0.604E+01 -.498E+02 -.532E+02 -.216E+01 0.207E+01 -.441E+01 -.391E+01 -.328E-02 -.159E-02 0.373E-02
0.237E+02 -.707E+02 0.121E+03 -.184E+02 0.855E+02 -.128E+03 -.524E+01 -.148E+02 0.671E+01 -.154E-02 0.364E-02 0.373E-03
-.118E+03 -.113E+01 -.657E+02 0.120E+03 0.117E+02 0.823E+02 -.151E+01 -.105E+02 -.166E+02 -.190E-02 -.484E-02 0.233E-02
-.298E+02 -.107E+02 -.454E+02 0.336E+02 0.124E+02 0.423E+02 -.388E+01 -.156E+01 0.315E+01 0.134E-02 0.398E-02 0.167E-03
-.695E+02 -.887E+02 -.532E+02 0.692E+02 0.849E+02 0.620E+02 0.140E+00 0.385E+01 -.881E+01 0.198E-02 0.106E-02 -.224E-03
0.258E+02 -.124E+02 0.190E+02 -.227E+02 0.860E+01 -.186E+02 -.318E+01 0.388E+01 -.325E+00 -.243E-02 -.829E-03 0.291E-02
0.329E+00 -.420E+02 -.701E+02 0.140E+02 0.279E+02 0.774E+02 -.144E+02 0.137E+02 -.720E+01 -.561E-02 0.387E-02 0.185E-02
0.956E+01 -.379E+02 0.842E+01 -.953E+01 0.406E+02 -.882E+01 -.899E-01 -.276E+01 0.596E+00 -.298E-02 0.279E-02 0.462E-03
-.258E+02 -.360E+02 0.114E+00 0.284E+02 0.420E+02 -.736E+00 -.265E+01 -.613E+01 0.576E+00 0.465E-03 -.954E-03 -.414E-03
0.167E+02 0.640E+02 0.317E+02 -.167E+02 -.701E+02 -.354E+02 -.173E-01 0.602E+01 0.367E+01 -.781E-03 -.115E-02 0.463E-03
-.616E+02 0.267E+02 0.250E+02 0.673E+02 -.289E+02 -.285E+02 -.564E+01 0.223E+01 0.346E+01 -.411E-03 -.947E-03 0.562E-03
0.173E+02 0.136E+02 -.465E+02 -.202E+02 -.155E+02 0.527E+02 0.296E+01 0.181E+01 -.621E+01 -.585E-04 0.731E-03 0.274E-03
-.125E+02 -.605E+02 0.362E+02 0.126E+02 0.652E+02 -.413E+02 -.109E+00 -.466E+01 0.510E+01 0.671E-03 0.868E-03 -.328E-03
0.378E+02 -.357E+02 0.634E+01 -.422E+02 0.410E+02 -.552E+01 0.443E+01 -.538E+01 -.865E+00 0.448E-04 0.428E-03 0.350E-03
-.924E+01 0.192E+02 0.395E+02 0.101E+02 -.208E+02 -.444E+02 -.929E+00 0.155E+01 0.500E+01 0.214E-03 -.899E-03 -.163E-03
0.639E+01 -.431E+02 -.211E+02 -.606E+01 0.466E+02 0.249E+02 -.353E+00 -.351E+01 -.376E+01 0.328E-03 0.115E-04 0.157E-03
0.192E+02 -.190E+02 0.270E+02 -.216E+02 0.220E+02 -.312E+02 0.230E+01 -.281E+01 0.423E+01 -.249E-04 0.126E-02 -.357E-03
0.309E+02 -.113E+02 0.161E+02 -.353E+02 0.141E+02 -.180E+02 0.430E+01 -.285E+01 0.184E+01 0.650E-03 -.458E-03 0.112E-03
0.615E+01 -.279E+02 0.508E+01 -.417E+01 0.333E+02 -.452E+01 -.204E+01 -.543E+01 -.587E+00 -.795E-03 -.850E-04 0.299E-03
-.149E+02 -.810E+01 -.352E+02 0.169E+02 0.911E+01 0.402E+02 -.200E+01 -.109E+01 -.497E+01 0.553E-03 -.763E-03 0.454E-03
-.353E+02 0.264E+02 -.957E+01 0.395E+02 -.290E+02 0.115E+02 -.433E+01 0.262E+01 -.179E+01 0.307E-03 0.596E-03 -.985E-04
-.286E+02 -.209E+02 -.112E+02 0.328E+02 0.240E+02 0.126E+02 -.430E+01 -.310E+01 -.141E+01 0.561E-03 -.452E-03 -.308E-03
-.362E+02 0.161E+02 0.796E+01 0.412E+02 -.178E+02 -.808E+01 -.501E+01 0.162E+01 0.525E-01 -.230E-04 -.886E-03 -.183E-03
0.297E+02 -.976E+01 -.385E+02 -.329E+02 0.104E+02 0.428E+02 0.335E+01 -.514E+00 -.439E+01 -.141E-03 0.135E-02 0.943E-05
0.110E+02 0.329E+02 -.190E+02 -.128E+02 -.372E+02 0.219E+02 0.175E+01 0.432E+01 -.299E+01 0.546E-03 -.996E-03 -.190E-03
0.470E+02 -.133E+02 0.363E+02 -.514E+02 0.137E+02 -.394E+02 0.424E+01 -.252E+00 0.309E+01 -.120E-02 0.479E-03 -.546E-04
0.251E+01 -.448E+02 0.180E+02 -.490E+01 0.495E+02 -.198E+02 0.241E+01 -.468E+01 0.177E+01 0.727E-03 -.696E-03 0.726E-03
0.196E+02 0.363E+02 0.297E+02 -.222E+02 -.395E+02 -.331E+02 0.273E+01 0.312E+01 0.337E+01 0.618E-03 0.673E-03 -.208E-03
0.191E+02 -.530E+02 -.541E+02 -.203E+02 0.583E+02 0.594E+02 0.109E+01 -.502E+01 -.509E+01 -.964E-03 0.667E-03 0.491E-03
0.306E+02 0.294E+02 0.554E+02 -.329E+02 -.332E+02 -.595E+02 0.237E+01 0.383E+01 0.425E+01 -.357E-03 0.913E-03 0.734E-04
-----------------------------------------------------------------------------------------------
0.454E+02 -.984E+02 -.217E+02 -.639E-13 0.263E-12 -.483E-12 -.453E+02 0.984E+02 0.218E+02 -.796E-02 -.525E-02 0.484E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.11204 6.41866 8.60554 0.069170 0.044666 -0.268056
7.97997 5.46500 8.32384 0.093701 0.035518 -0.017632
3.49950 4.53892 0.01695 0.051045 -0.207733 0.119673
2.13124 8.21255 2.69598 -0.066827 0.016709 0.015733
6.90164 8.39417 0.25880 -0.032246 -0.028584 0.070904
6.25045 5.47903 6.83278 -0.039429 -0.069696 -0.155549
2.17141 1.21681 5.09208 -0.052431 0.013837 -0.030529
5.31442 4.58684 2.73413 -0.117635 0.069786 -0.298146
5.46416 1.09150 9.42428 0.019644 -0.049293 -0.101909
0.15089 4.94176 5.46804 0.053023 -0.092687 -0.064343
4.39724 0.09052 6.90007 0.048347 0.010998 0.100102
2.25691 2.44721 9.77437 -0.074879 -0.147087 -0.118289
10.05375 1.11076 8.93656 -0.044132 0.146596 0.015376
8.59510 8.89229 4.23030 -0.037371 0.028920 -0.060567
6.02567 1.71703 2.11218 0.116283 -0.058827 0.102246
9.96274 7.09390 0.72133 -0.062107 -0.030302 -0.097134
8.78739 3.44835 7.42274 -0.017035 0.028258 0.025880
6.16895 2.53272 7.00724 0.071271 0.069295 -0.049008
1.42333 2.04140 2.33228 -0.148370 0.004721 -0.130655
5.87965 8.22029 5.46717 0.054737 -0.125475 0.017026
0.26502 9.49854 6.50401 -0.068340 -0.059070 0.014243
5.04694 8.97526 2.60080 -0.008397 0.041196 -0.010991
0.29587 6.93503 7.81272 -0.064412 -0.056994 -0.024056
8.27697 5.95022 3.21289 0.258886 -0.030859 -0.160407
9.24666 1.26889 1.80787 -0.003978 -0.052137 -0.061578
6.01006 7.46669 9.38694 0.003512 0.024300 0.071855
3.74484 5.94818 9.34244 0.120636 -0.138758 -0.109578
4.63367 4.60043 1.18904 0.437487 0.044658 0.032267
2.04184 0.98552 3.46346 0.116367 0.024030 0.063369
2.35746 1.61647 1.02867 0.019188 -0.076139 0.039723
3.68302 3.13342 9.22016 -0.172517 0.160150 0.151240
5.59369 3.99144 6.55514 0.049211 -0.068216 0.055416
6.05795 8.14797 1.64044 -0.051693 0.025182 0.154751
6.18268 6.61899 5.64116 0.041187 -0.025436 -0.014074
4.22542 0.44517 8.50080 0.010934 0.034740 0.084237
5.12690 1.65626 0.74367 -0.049778 -0.001371 0.087693
8.13121 7.55695 3.42040 0.004254 0.204036 0.079777
6.14880 2.35913 8.62219 -0.088018 -0.026678 0.056091
5.35134 1.30985 6.32150 0.088256 0.061781 -0.020921
0.50525 6.64810 9.42720 0.010191 -0.044929 0.017045
1.49920 1.42574 8.74012 0.126824 0.215359 0.156375
8.82099 6.85097 7.65317 -0.064752 -0.006338 -0.009106
1.03317 7.93595 1.47434 -0.042611 0.001451 -0.059501
7.73860 2.43156 6.59188 -0.054339 0.082471 -0.023818
9.33683 2.57193 8.70879 -0.053714 -0.075566 0.030314
6.81927 5.28151 2.83321 -0.037556 -0.039990 0.046708
4.96441 8.33688 4.11066 -0.077107 0.091889 -0.072884
5.01549 8.71056 6.80212 -0.004188 -0.008655 0.034180
9.83606 8.55759 5.26461 0.015582 0.010353 -0.036545
3.52864 8.85871 1.97975 0.094131 -0.007932 0.031670
5.76088 0.27212 2.82633 -0.071765 0.046370 0.068759
0.83691 5.81100 6.70434 0.007698 0.140069 -0.101645
9.94046 3.54749 6.25886 0.044968 -0.077600 0.021755
8.97810 5.43055 4.63088 0.001766 -0.179470 0.055705
2.80694 2.72380 5.31123 0.018771 0.025391 -0.088376
9.71859 0.64524 0.33021 0.044689 0.006016 -0.002187
6.79346 10.00758 9.55622 -0.079867 0.067828 -0.011866
9.29860 0.11150 3.21905 -0.045318 -0.082388 0.018179
1.66950 4.12429 0.10774 0.293742 0.028459 0.093310
9.29702 10.01490 7.84539 -0.039888 0.075730 0.073051
4.03661 5.54057 3.68358 -0.051095 -0.075581 -0.099570
7.22506 9.41784 5.31713 -0.000078 -0.003189 -0.044247
9.39176 5.64390 1.74964 0.033900 -0.081707 -0.053949
8.60269 8.13683 0.43139 0.063158 0.046796 0.007829
3.17334 -0.00210 5.73926 -0.058683 0.106915 -0.026553
1.34946 4.50399 4.32957 0.002724 -0.016437 -0.021739
1.22444 8.34966 7.38165 -0.032904 0.061710 -0.035337
5.44621 2.92591 3.16058 -0.007829 0.157860 0.025771
7.70064 2.02888 1.63378 -0.146101 0.024512 0.072509
0.71622 0.88362 5.87026 -0.076543 0.071819 0.117166
3.70575 4.99092 4.98223 -0.125893 -0.380589 0.081282
2.61039 4.02618 4.89245 -0.063379 -0.006091 0.195133
9.00553 9.08712 0.33316 -0.040604 -0.095513 -0.046575
3.17141 9.28106 5.21223 -0.014973 0.013380 -0.027922
2.03746 8.00862 6.86226 0.065398 0.032717 0.018539
5.01899 2.66278 4.05064 0.046376 -0.077216 -0.026976
7.71139 2.72178 0.87155 -0.028874 -0.019168 0.040838
0.05343 1.65327 6.00284 0.032821 -0.047706 -0.041900
6.97834 9.69027 8.51937 -0.065957 -0.051416 0.026273
9.36249 0.87980 4.02186 -0.022569 -0.082202 0.043304
1.23995 4.66426 9.42115 -0.084916 0.124759 0.009258
8.43001 0.41096 7.47749 -0.021241 -0.008705 -0.037702
4.41805 6.55299 3.78823 -0.057080 0.021328 -0.032958
7.62190 9.63245 6.30951 0.009109 -0.086297 -0.021191
0.11645 5.09786 2.10203 -0.057776 0.026253 0.088433
7.65391 0.46328 9.83356 -0.050198 -0.024678 0.005449
0.18897 9.92871 3.18681 0.019474 -0.035727 -0.066986
1.02307 4.22179 0.97809 0.150106 0.084971 -0.049740
8.95852 9.16433 8.44388 -0.020930 -0.026227 -0.099836
3.15174 5.59398 3.01647 -0.151014 0.133473 -0.042562
6.74026 0.17249 4.96220 0.023956 -0.009705 -0.067131
8.83411 4.99181 1.05566 0.098988 -0.077118 -0.031418
3.54211 5.70475 5.68180 -0.060404 0.282646 0.216943
0.94133 3.83071 3.64046 0.078235 0.003580 0.120260
-----------------------------------------------------------------------------------
total drift: 0.004749 0.016341 0.066144
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.2613024534 eV
energy without entropy= -629.2062896707 energy(sigma->0) = -629.24296486
d Force = 0.5451575E-01[ 0.420E-01, 0.671E-01] d Energy = 0.5468368E-01-0.168E-03
d Force = 0.2152231E+00[ 0.229E+00, 0.201E+00] d Ewald = 0.2152889E+00-0.658E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.054684 1 .order -0.054516 -0.067059 -0.041972
(g-gl).g = 0.215E+00 g.g = 0.212E+00 gl.gl = 0.179E+00
g(Force) = 0.212E+00 g(Stress)= 0.000E+00 ortho =-0.244E-02
gamma = 1.20121
trial = 0.32010
opt step = 0.80644 (harmonic = 0.85565) maximal distance =0.05181752
next E = -629.293777 (d E = -0.08716)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.1128755E-02 (-0.2240982E+01)
number of electron 379.0000062 magnetization
augmentation part 18.6795457 magnetization
free energy = -0.629260178727E+03 energy without entropy= -0.629205142830E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 2) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) :-0.4122639E-01 (-0.4895137E-01)
number of electron 379.0000062 magnetization
augmentation part 18.6862919 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8637
0.8637
free energy = -0.629301405112E+03 energy without entropy= -0.629246362014E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 3) ---------------------------------------
eigenvalue-minimisations : 4608
total energy-change (2. order) : 0.3714179E-02 (-0.9741626E-03)
number of electron 379.0000062 magnetization
augmentation part 18.6827216 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4304
1.0285 1.8322
free energy = -0.629297690932E+03 energy without entropy= -0.629242645960E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 4) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) : 0.1549963E-02 (-0.8559677E-03)
number of electron 379.0000062 magnetization
augmentation part 18.6797351 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2768
2.0631 0.9569 0.8104
free energy = -0.629296140969E+03 energy without entropy= -0.629241095139E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 5) ---------------------------------------
eigenvalue-minimisations : 4504
total energy-change (2. order) :-0.7803937E-04 (-0.2037584E-03)
number of electron 379.0000062 magnetization
augmentation part 18.6800466 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2293
2.2417 0.8513 0.9121 0.9121
free energy = -0.629296219008E+03 energy without entropy= -0.629241174119E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 6) ---------------------------------------
eigenvalue-minimisations : 4440
total energy-change (2. order) : 0.2363458E-04 (-0.5897745E-04)
number of electron 379.0000062 magnetization
augmentation part 18.6806662 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2585
2.2461 1.0989 1.0989 0.9242 0.9242
free energy = -0.629296195374E+03 energy without entropy= -0.629241150827E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 7) ---------------------------------------
eigenvalue-minimisations : 4464
total energy-change (2. order) : 0.1163475E-04 (-0.6082211E-05)
number of electron 379.0000062 magnetization
augmentation part 18.6808529 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3309
2.5733 1.5311 1.2126 0.8114 0.9285 0.9285
free energy = -0.629296183739E+03 energy without entropy= -0.629241139132E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 8) ---------------------------------------
eigenvalue-minimisations : 3176
total energy-change (2. order) : 0.1727851E-05 (-0.1875549E-05)
number of electron 379.0000062 magnetization
augmentation part 18.6808529 magnetization
free energy = -0.629296182011E+03 energy without entropy= -0.629241137518E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.9779 2 -84.8765 3 -86.8905 4 -86.0442 5 -86.4627
6 -86.3823 7 -86.3807 8 -86.3369 9 -86.4969 10 -86.7383
11 -86.9911 12 -86.4259 13 -86.5542 14 -85.8621 15 -86.6020
16 -86.4531 17 -86.1953 18 -86.7236 19 -86.0136 20 -86.6779
21 -85.8746 22 -86.9841 23 -86.6094 24 -86.6451 25 -86.2777
26 -73.1710 27 -73.4275 28 -72.7512 29 -72.7732 30 -72.5492
31 -72.4444 32 -72.8881 33 -72.6435 34 -73.0945 35 -72.8919
36 -72.5758 37 -72.5489 38 -72.5591 39 -72.9733 40 -72.4769
41 -72.7730 42 -72.1028 43 -72.6598 44 -72.5562 45 -72.5880
46 -72.6676 47 -72.9928 48 -73.1089 49 -72.1796 50 -72.6488
51 -72.8704 52 -72.6852 53 -72.5146 54 -72.7539 55 -73.0025
56 -73.0197 57 -49.9904 58 -50.2032 59 -50.1281 60 -49.9684
61 -50.6263 62 -49.8596 63 -50.1436 64 -64.8438 65 -65.0718
66 -64.7884 67 -64.7423 68 -64.7927 69 -65.2648 70 -64.6306
71 -64.7008 72 -29.9590 73 -35.7044 74 -36.0507 75 -35.7515
76 -35.6688 77 -36.0157 78 -35.5568 79 -34.4778 80 -34.4639
81 -34.2059 82 -34.4988 83 -33.9901 84 -34.3835 85 -34.3639
86 -34.3852 87 -34.4004 88 -34.3122 89 -34.3071 90 -33.7077
91 -34.1744 92 -34.1408 93 -35.4882 94 -35.4827
E-fermi : 4.1955 XC(G=0): -9.0571 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2720 2.00000
2 -17.9992 2.00000
3 -17.9052 2.00000
4 -17.7632 2.00000
5 -17.6366 2.00000
6 -17.6247 2.00000
7 -17.5455 2.00000
8 -17.4369 2.00000
9 -17.4012 2.00000
10 -17.2449 2.00000
11 -17.1665 2.00000
12 -17.1171 2.00000
13 -17.0764 2.00000
14 -16.8750 2.00000
15 -16.8451 2.00000
16 -16.8303 2.00000
17 -16.7890 2.00000
18 -16.7234 2.00000
19 -16.7037 2.00000
20 -16.6368 2.00000
21 -16.6147 2.00000
22 -16.5218 2.00000
23 -16.4804 2.00000
24 -16.3928 2.00000
25 -16.3740 2.00000
26 -16.3297 2.00000
27 -16.2701 2.00000
28 -16.2329 2.00000
29 -16.2234 2.00000
30 -16.1446 2.00000
31 -15.8046 2.00000
32 -14.0845 2.00000
33 -13.5108 2.00000
34 -13.2491 2.00000
35 -13.0203 2.00000
36 -12.9686 2.00000
37 -12.9117 2.00000
38 -12.6955 2.00000
39 -12.6101 2.00000
40 -10.0319 2.00000
41 -9.9718 2.00000
42 -9.6135 2.00000
43 -9.4845 2.00000
44 -9.2976 2.00000
45 -9.1835 2.00000
46 -8.4181 2.00000
47 -7.6617 2.00000
48 -7.2250 2.00000
49 -7.0285 2.00000
50 -6.9161 2.00000
51 -6.7976 2.00000
52 -6.6728 2.00000
53 -6.6059 2.00000
54 -6.5227 2.00000
55 -6.3977 2.00000
56 -6.2116 2.00000
57 -6.1723 2.00000
58 -5.9500 2.00000
59 -5.7844 2.00000
60 -5.6005 2.00000
61 -5.4391 2.00000
62 -5.3470 2.00000
63 -5.2809 2.00000
64 -5.0888 2.00000
65 -4.8848 2.00000
66 -4.8711 2.00000
67 -4.7908 2.00000
68 -4.7208 2.00000
69 -4.6087 2.00000
70 -4.5363 2.00000
71 -4.4573 2.00000
72 -4.3880 2.00000
73 -4.3716 2.00000
74 -4.2576 2.00000
75 -4.1229 2.00000
76 -4.0689 2.00000
77 -4.0173 2.00000
78 -3.9643 2.00000
79 -3.8938 2.00000
80 -3.8212 2.00000
81 -3.7549 2.00000
82 -3.6920 2.00000
83 -3.6094 2.00000
84 -3.5747 2.00000
85 -3.5502 2.00000
86 -3.4664 2.00000
87 -3.3707 2.00000
88 -3.3458 2.00000
89 -3.2960 2.00000
90 -3.2594 2.00000
91 -3.2025 2.00000
92 -3.1215 2.00000
93 -3.0677 2.00000
94 -3.0158 2.00000
95 -2.8942 2.00000
96 -2.8512 2.00000
97 -2.7955 2.00000
98 -2.7230 2.00000
99 -2.7146 2.00000
100 -2.6477 2.00000
101 -2.5964 2.00000
102 -2.5630 2.00000
103 -2.5223 2.00000
104 -2.3927 2.00000
105 -2.3231 2.00000
106 -2.2664 2.00000
107 -2.2353 2.00000
108 -2.1702 2.00000
109 -2.1046 2.00000
110 -2.1027 2.00000
111 -2.0098 2.00000
112 -1.8907 2.00000
113 -1.8747 2.00000
114 -1.8445 2.00000
115 -1.7437 2.00000
116 -1.6927 2.00000
117 -1.6555 2.00000
118 -1.6409 2.00000
119 -1.6336 2.00000
120 -1.5341 2.00000
121 -1.5176 2.00000
122 -1.4331 2.00000
123 -1.3863 2.00000
124 -1.3545 2.00000
125 -1.3136 2.00000
126 -1.2581 2.00000
127 -1.2271 2.00000
128 -1.1396 2.00000
129 -1.1346 2.00000
130 -1.0575 2.00000
131 -0.9986 2.00000
132 -0.9849 2.00000
133 -0.9566 2.00000
134 -0.9027 2.00000
135 -0.8491 2.00000
136 -0.8120 2.00000
137 -0.7909 2.00000
138 -0.7470 2.00000
139 -0.7237 2.00000
140 -0.6460 2.00000
141 -0.5901 2.00000
142 -0.5483 2.00000
143 -0.5342 2.00000
144 -0.5094 2.00000
145 -0.4834 2.00000
146 -0.4234 2.00000
147 -0.3883 2.00000
148 -0.3800 2.00000
149 -0.3658 2.00000
150 -0.2955 2.00000
151 -0.2947 2.00000
152 -0.2009 2.00000
153 -0.1503 2.00000
154 -0.1254 2.00000
155 -0.0819 2.00000
156 -0.0543 2.00000
157 -0.0052 2.00000
158 0.0345 2.00000
159 0.0586 2.00000
160 0.1696 2.00000
161 0.1803 2.00000
162 0.2101 2.00000
163 0.2889 2.00000
164 0.3097 2.00000
165 0.3677 2.00000
166 0.4359 2.00000
167 0.4852 2.00000
168 0.5102 2.00000
169 0.5458 2.00000
170 0.6369 2.00000
171 0.6870 2.00000
172 0.7299 2.00000
173 0.7710 2.00000
174 0.8160 2.00000
175 0.9093 2.00000
176 0.9175 2.00000
177 1.0496 2.00000
178 1.1611 2.00000
179 1.2840 2.00000
180 1.3834 2.00000
181 1.5833 2.00000
182 1.6253 2.00000
183 1.7315 2.00000
184 1.8052 2.00000
185 1.9215 2.00000
186 2.3516 2.00000
187 2.5532 2.00000
188 3.0647 2.00000
189 3.4873 2.00001
190 4.2013 0.95093
191 5.3053 -0.00000
192 6.0542 -0.00000
193 6.1598 -0.00000
194 6.6354 -0.00000
195 6.8076 -0.00000
196 6.9338 -0.00000
197 7.0693 -0.00000
198 7.2137 -0.00000
199 7.3680 -0.00000
200 7.5200 -0.00000
201 7.8645 -0.00000
202 7.9870 -0.00000
203 8.0411 -0.00000
204 8.1128 -0.00000
205 8.2467 -0.00000
206 8.2747 -0.00000
207 8.3821 -0.00000
208 8.4133 -0.00000
209 8.4259 -0.00000
210 8.6500 -0.00000
211 8.7502 -0.00000
212 8.7729 -0.00000
213 8.8036 -0.00000
214 8.8286 -0.00000
215 8.9650 -0.00000
216 8.9887 -0.00000
217 9.0481 -0.00000
218 9.1178 -0.00000
219 9.1943 -0.00000
220 9.2817 -0.00000
221 9.3017 -0.00000
222 9.3462 -0.00000
223 9.4729 -0.00000
224 9.5149 -0.00000
225 9.5406 0.00000
226 9.5957 0.00000
227 9.7019 0.00000
228 9.7578 0.00000
229 9.8622 0.00000
230 9.9072 0.00000
231 9.9552 0.00000
232 9.9899 0.00000
233 10.0641 0.00000
234 10.1038 0.00000
235 10.1687 0.00000
236 10.2720 0.00000
237 10.2866 0.00000
238 10.3468 0.00000
239 10.4397 0.00000
240 10.4625 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2645 2.00000
2 -18.0002 2.00000
3 -17.9007 2.00000
4 -17.8119 2.00000
5 -17.6394 2.00000
6 -17.5924 2.00000
7 -17.5340 2.00000
8 -17.4228 2.00000
9 -17.4092 2.00000
10 -17.2436 2.00000
11 -17.1733 2.00000
12 -17.1452 2.00000
13 -17.0398 2.00000
14 -16.8760 2.00000
15 -16.8508 2.00000
16 -16.8356 2.00000
17 -16.7929 2.00000
18 -16.7293 2.00000
19 -16.6827 2.00000
20 -16.6494 2.00000
21 -16.5842 2.00000
22 -16.5415 2.00000
23 -16.4947 2.00000
24 -16.4017 2.00000
25 -16.3901 2.00000
26 -16.3029 2.00000
27 -16.2680 2.00000
28 -16.2376 2.00000
29 -16.2092 2.00000
30 -16.1495 2.00000
31 -15.8055 2.00000
32 -14.0830 2.00000
33 -13.5103 2.00000
34 -13.2502 2.00000
35 -13.0227 2.00000
36 -12.9698 2.00000
37 -12.9124 2.00000
38 -12.6944 2.00000
39 -12.6097 2.00000
40 -10.0371 2.00000
41 -9.9724 2.00000
42 -9.6054 2.00000
43 -9.4757 2.00000
44 -9.2916 2.00000
45 -9.2114 2.00000
46 -8.4038 2.00000
47 -7.6236 2.00000
48 -7.1830 2.00000
49 -7.1104 2.00000
50 -6.9338 2.00000
51 -6.7453 2.00000
52 -6.6760 2.00000
53 -6.6496 2.00000
54 -6.4872 2.00000
55 -6.3289 2.00000
56 -6.2484 2.00000
57 -6.1851 2.00000
58 -5.9457 2.00000
59 -5.8759 2.00000
60 -5.6128 2.00000
61 -5.4878 2.00000
62 -5.3517 2.00000
63 -5.2416 2.00000
64 -5.0787 2.00000
65 -4.9331 2.00000
66 -4.9099 2.00000
67 -4.7624 2.00000
68 -4.7190 2.00000
69 -4.6235 2.00000
70 -4.5074 2.00000
71 -4.4412 2.00000
72 -4.3726 2.00000
73 -4.2671 2.00000
74 -4.2081 2.00000
75 -4.1485 2.00000
76 -4.0734 2.00000
77 -4.0131 2.00000
78 -3.9375 2.00000
79 -3.9201 2.00000
80 -3.7749 2.00000
81 -3.7466 2.00000
82 -3.7289 2.00000
83 -3.6396 2.00000
84 -3.5714 2.00000
85 -3.5104 2.00000
86 -3.4387 2.00000
87 -3.3905 2.00000
88 -3.3851 2.00000
89 -3.3095 2.00000
90 -3.2807 2.00000
91 -3.2262 2.00000
92 -3.1353 2.00000
93 -3.0399 2.00000
94 -3.0089 2.00000
95 -2.9226 2.00000
96 -2.8889 2.00000
97 -2.8245 2.00000
98 -2.6723 2.00000
99 -2.6504 2.00000
100 -2.6169 2.00000
101 -2.5666 2.00000
102 -2.5281 2.00000
103 -2.4934 2.00000
104 -2.4175 2.00000
105 -2.3511 2.00000
106 -2.3109 2.00000
107 -2.2430 2.00000
108 -2.2159 2.00000
109 -2.1625 2.00000
110 -2.0387 2.00000
111 -1.9835 2.00000
112 -1.8745 2.00000
113 -1.8468 2.00000
114 -1.7916 2.00000
115 -1.7708 2.00000
116 -1.7245 2.00000
117 -1.6985 2.00000
118 -1.6435 2.00000
119 -1.6106 2.00000
120 -1.5990 2.00000
121 -1.5358 2.00000
122 -1.4817 2.00000
123 -1.3574 2.00000
124 -1.3243 2.00000
125 -1.3002 2.00000
126 -1.2707 2.00000
127 -1.1952 2.00000
128 -1.1600 2.00000
129 -1.1139 2.00000
130 -1.0615 2.00000
131 -1.0025 2.00000
132 -0.9891 2.00000
133 -0.9372 2.00000
134 -0.8776 2.00000
135 -0.8488 2.00000
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138 -0.7266 2.00000
139 -0.7063 2.00000
140 -0.6603 2.00000
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143 -0.5297 2.00000
144 -0.5116 2.00000
145 -0.4744 2.00000
146 -0.4276 2.00000
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214 8.7930 -0.00000
215 8.8853 -0.00000
216 9.0012 -0.00000
217 9.0377 -0.00000
218 9.1290 -0.00000
219 9.1407 -0.00000
220 9.2493 -0.00000
221 9.3212 -0.00000
222 9.3291 -0.00000
223 9.4254 -0.00000
224 9.5212 0.00000
225 9.6012 0.00000
226 9.6598 0.00000
227 9.7418 0.00000
228 9.7906 0.00000
229 9.8341 0.00000
230 9.9067 0.00000
231 9.9701 0.00000
232 10.0107 0.00000
233 10.0608 0.00000
234 10.1082 0.00000
235 10.2088 0.00000
236 10.2229 0.00000
237 10.2726 0.00000
238 10.3490 0.00000
239 10.3892 0.00000
240 10.4431 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.828 26.271 0.008 0.018 -0.007 0.015 0.034 -0.012
26.271 36.661 0.011 0.025 -0.009 0.021 0.047 -0.017
0.008 0.011 4.234 -0.002 0.000 7.894 -0.004 0.000
0.018 0.025 -0.002 4.227 0.001 -0.004 7.881 0.001
-0.007 -0.009 0.000 0.001 4.233 0.000 0.001 7.892
0.015 0.021 7.894 -0.004 0.000 14.727 -0.007 0.000
0.034 0.047 -0.004 7.881 0.001 -0.007 14.703 0.003
-0.012 -0.017 0.000 0.001 7.892 0.000 0.003 14.723
total augmentation occupancy for first ion, spin component: 1
9.588 -4.896 1.060 2.826 -0.250 -0.414 -1.032 0.109
-4.896 2.871 -0.803 -2.067 0.230 0.281 0.662 -0.089
1.060 -0.803 3.582 1.211 2.080 -1.102 -0.392 -0.773
2.826 -2.067 1.211 4.129 -0.603 -0.395 -1.120 0.182
-0.250 0.230 2.080 -0.603 5.260 -0.774 0.179 -1.719
-0.414 0.281 -1.102 -0.395 -0.774 0.356 0.130 0.287
-1.032 0.662 -0.392 -1.120 0.179 0.130 0.337 -0.055
0.109 -0.089 -0.773 0.182 -1.719 0.287 -0.055 0.583
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4180.35350 -4062.75697 -3657.25354 457.98511 -269.01013 289.21079
Hartree 2670.44575 2579.10027 2860.09149 40.31714 -199.14205 107.57752
E(xc) -1642.20413 -1641.32513 -1641.69688 0.53640 -0.24023 0.64990
Local -3769.71797 -3724.62829 -4416.77009 -454.04179 467.41005 -372.67318
n-local -106.54369 -103.05787 -97.91020 15.27027 0.38988 -1.35294
augment 91.36883 88.49774 86.46214 -3.85022 -0.64816 -1.02846
Kinetic 6464.87045 6390.98088 6391.17385 -66.04783 -0.07636 -30.10696
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 5.2434211 4.1882980 1.4744474 -9.8309205 -1.3170094 -7.7233358
in kB 8.0102154 6.3983358 2.2524685 -15.0183992 -2.0119553 -11.7987059
external PRESSURE = 5.5536732 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.440E+02 -.997E+02 -.255E+02 -.227E-12 0.490E-12 -.171E-12 -.440E+02 0.998E+02 0.255E+02 -.473E-03 -.700E-02 0.722E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.11368 6.42718 8.59903 0.137420 0.065062 -0.201756
7.97867 5.46502 8.31701 0.115662 0.079801 0.050196
3.50936 4.53422 0.01318 0.203207 -0.173479 -0.054282
2.12614 8.21240 2.69206 0.015259 0.053634 0.015712
6.90126 8.39256 0.26069 -0.131656 0.057257 0.306718
6.25334 5.47489 6.82719 -0.134550 -0.097851 -0.209849
2.16881 1.21972 5.09551 -0.067382 -0.019967 -0.008966
5.32023 4.59322 2.72675 -0.287709 -0.068560 -0.183754
5.46116 1.09387 9.42310 0.027567 -0.040127 0.099292
0.15282 4.94057 5.46394 0.004779 -0.114640 0.017841
4.39890 0.08936 6.90337 -0.031493 0.082856 -0.021716
2.26259 2.44528 9.77495 -0.135477 -0.110379 0.018801
10.05087 1.11181 8.93967 -0.049615 0.118691 0.021415
8.59536 8.88431 4.22529 0.016728 0.357575 0.151592
6.02623 1.71313 2.11600 0.067352 0.061582 0.243716
9.96225 7.09190 0.71717 -0.091187 -0.009518 -0.091443
8.79173 3.45407 7.42935 -0.029191 -0.061154 -0.052703
6.17457 2.53140 7.00639 -0.092656 -0.013482 0.051121
1.42091 2.04762 2.33133 -0.145891 -0.073922 -0.081312
5.87945 8.21920 5.47038 0.022983 -0.052030 -0.143194
0.26387 9.49656 6.50573 -0.110385 0.001503 -0.138894
5.04369 8.97254 2.60490 0.050976 0.187151 -0.003709
0.29643 6.93621 7.81039 -0.087940 -0.097330 -0.052251
8.28284 5.94642 3.21071 0.050138 0.144057 -0.190007
9.24466 1.27005 1.80641 -0.039731 -0.086596 0.049268
6.00611 7.47041 9.40101 -0.184124 -0.224426 -0.152620
3.74896 5.94240 9.33084 0.123241 -0.164590 -0.104662
4.65589 4.60404 1.17195 0.410016 0.030173 0.157390
2.04189 0.99580 3.46756 0.062434 0.025548 -0.022292
2.34628 1.60382 1.02859 0.072376 0.030173 -0.074841
3.68659 3.12147 9.21047 -0.164077 0.275113 0.280344
5.59051 3.98418 6.55323 0.092264 0.143487 0.074638
6.05978 8.14848 1.65198 0.080036 0.020013 -0.036785
6.18237 6.62074 5.63839 0.068384 -0.164553 0.039286
4.22217 0.44987 8.50100 -0.006901 -0.016446 0.089780
5.13013 1.65381 0.75089 -0.132252 -0.037547 -0.164263
8.12820 7.55947 3.42510 0.002639 -0.339023 -0.138260
6.14885 2.35934 8.62531 -0.036906 0.004138 -0.072732
5.34763 1.31136 6.32057 0.189382 0.071371 0.034495
0.50418 6.64975 9.42320 0.037372 -0.081614 0.059575
1.49467 1.43597 8.74241 0.066156 0.124956 0.081165
8.82335 6.84971 7.65339 -0.140933 0.012824 -0.033067
1.03193 7.93481 1.46924 -0.059690 -0.001645 -0.076771
7.74131 2.43890 6.59432 0.041361 0.062863 -0.025674
9.33180 2.57256 8.71553 -0.053353 -0.057475 0.030968
6.82074 5.28642 2.82381 0.061375 0.005571 0.084543
4.96239 8.33513 4.11171 -0.079254 0.057347 0.076081
5.01388 8.70842 6.80327 -0.010079 -0.002107 0.093096
9.83706 8.55630 5.26186 0.031694 0.016607 0.003450
3.52810 8.86179 1.98063 -0.012344 -0.056164 0.035768
5.75429 0.27338 2.83535 -0.076771 -0.004047 0.060052
0.83373 5.81663 6.69848 0.034997 0.084153 -0.146456
9.94377 3.54889 6.26290 0.049229 -0.049852 0.034701
8.97191 5.41792 4.62784 0.077252 -0.159163 0.073695
2.80382 2.72563 5.30803 0.065916 0.101420 -0.044619
9.71605 0.64156 0.33395 0.072846 0.009045 -0.138142
6.78689 10.00474 9.55623 -0.056077 0.054360 -0.057964
9.29543 0.10693 3.21561 -0.009170 -0.032593 -0.001323
1.68754 4.13296 0.10915 0.101868 -0.026234 0.217924
9.29596 10.01633 7.84235 -0.031940 0.122234 0.127921
4.03219 5.54068 3.68616 0.056023 -0.022450 -0.123148
7.22537 9.41388 5.31361 0.032322 0.024920 0.019266
9.39163 5.64033 1.74626 0.099158 -0.083207 -0.076865
8.59944 8.13301 0.42512 0.086786 -0.095149 0.057410
3.17368 0.00099 5.74059 -0.056095 -0.048569 -0.060644
1.35140 4.50117 4.32895 -0.026234 -0.019990 -0.090788
1.22062 8.34808 7.38032 0.116253 0.097485 -0.044760
5.44781 2.92986 3.16426 -0.020514 0.126709 0.007810
7.69685 2.02720 1.63530 -0.045376 0.083786 -0.003619
0.71085 0.88279 5.87201 0.011914 0.120710 0.073590
3.70506 4.99165 4.98778 -0.021600 -0.027486 0.281570
2.61581 4.03131 4.89184 -0.235751 -0.197158 0.267896
8.99667 9.08131 0.32680 0.042899 0.033213 -0.052973
3.17156 9.28143 5.21036 -0.014947 0.153480 0.050495
2.04156 8.01446 6.86514 -0.007522 0.047782 0.060563
5.01974 2.65747 4.05466 0.086745 0.008180 -0.139001
7.70933 2.72384 0.87340 -0.053601 -0.083049 0.107693
0.04945 1.65539 6.00060 0.037716 -0.088370 -0.028545
6.97364 9.68583 8.51808 -0.072071 -0.035300 0.083431
9.36154 0.87373 4.02010 -0.027056 -0.093841 0.043988
1.25410 4.67320 9.42071 -0.048558 0.076912 0.100774
8.42684 0.40739 7.47477 -0.025842 0.026059 -0.051655
4.40457 6.55728 3.79684 -0.036694 -0.027585 -0.064758
7.62214 9.63073 6.30642 0.014024 -0.100642 -0.040515
0.11488 5.09857 2.11160 -0.054297 0.035106 0.045163
7.64820 0.45699 9.83511 -0.024994 0.014650 -0.001236
0.18676 9.92619 3.18082 0.019821 -0.036299 -0.063873
1.05432 4.24270 0.99466 0.222668 0.050912 -0.215899
8.95682 9.16515 8.43472 -0.047347 -0.088057 -0.024504
3.13748 5.59891 3.03628 -0.150196 0.105436 -0.150441
6.74512 0.17136 4.96139 0.001621 -0.006291 -0.085831
8.84358 4.98293 1.04752 0.096756 -0.047514 0.027312
3.53742 5.71731 5.68656 -0.020263 0.007757 -0.017681
0.94677 3.81682 3.64446 0.100078 0.063810 0.153545
-----------------------------------------------------------------------------------
total drift: 0.014120 0.021568 0.016353
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.2961820112 eV
energy without entropy= -629.2411375181 energy(sigma->0) = -629.27783385
d Force = 0.3471853E-01[ 0.567E-02, 0.638E-01] d Energy = 0.3487956E-01-0.161E-03
d Force = 0.3793717E+00[ 0.410E+00, 0.348E+00] d Ewald = 0.3796296E+00-0.258E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) :-0.3117528E-01 (-0.9482522E+00)
number of electron 379.0000070 magnetization
augmentation part 18.6825860 magnetization
free energy = -0.629327359018E+03 energy without entropy= -0.629272291855E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 2) ---------------------------------------
eigenvalue-minimisations : 4496
total energy-change (2. order) :-0.1808841E-01 (-0.2188025E-01)
number of electron 379.0000070 magnetization
augmentation part 18.6850173 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8707
0.8707
free energy = -0.629345447425E+03 energy without entropy= -0.629290378401E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 3) ---------------------------------------
eigenvalue-minimisations : 4592
total energy-change (2. order) : 0.1963980E-02 (-0.4444574E-03)
number of electron 379.0000070 magnetization
augmentation part 18.6834337 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4331
1.0269 1.8394
free energy = -0.629343483446E+03 energy without entropy= -0.629288413388E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 4) ---------------------------------------
eigenvalue-minimisations : 4496
total energy-change (2. order) : 0.7676643E-03 (-0.4703595E-03)
number of electron 379.0000070 magnetization
augmentation part 18.6820040 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2462
1.9768 0.9671 0.7946
free energy = -0.629342715782E+03 energy without entropy= -0.629287648424E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 5) ---------------------------------------
eigenvalue-minimisations : 4536
total energy-change (2. order) :-0.1170165E-04 (-0.1083482E-03)
number of electron 379.0000070 magnetization
augmentation part 18.6822391 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2257
2.2154 0.8160 0.9357 0.9357
free energy = -0.629342727483E+03 energy without entropy= -0.629287660999E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 6) ---------------------------------------
eigenvalue-minimisations : 4496
total energy-change (2. order) : 0.1186620E-04 (-0.3743937E-04)
number of electron 379.0000070 magnetization
augmentation part 18.6825150 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2321
2.2707 1.0339 1.0339 0.9110 0.9110
free energy = -0.629342715617E+03 energy without entropy= -0.629287649800E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 7) ---------------------------------------
eigenvalue-minimisations : 3448
total energy-change (2. order) : 0.6629954E-05 (-0.3089790E-05)
number of electron 379.0000070 magnetization
augmentation part 18.6825150 magnetization
free energy = -0.629342708987E+03 energy without entropy= -0.629287643388E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.9382 2 -84.8529 3 -86.8809 4 -86.0518 5 -86.4825
6 -86.3620 7 -86.3907 8 -86.3178 9 -86.4862 10 -86.7218
11 -87.0132 12 -86.4226 13 -86.5606 14 -85.8925 15 -86.6242
16 -86.4397 17 -86.1882 18 -86.7216 19 -86.0250 20 -86.6991
21 -85.8832 22 -87.0066 23 -86.6168 24 -86.6096 25 -86.3001
26 -73.1556 27 -73.3756 28 -72.7712 29 -72.7722 30 -72.5484
31 -72.4599 32 -72.8862 33 -72.6805 34 -73.0929 35 -72.8979
36 -72.5588 37 -72.5382 38 -72.5573 39 -72.9895 40 -72.4756
41 -72.7904 42 -72.1109 43 -72.6462 44 -72.5537 45 -72.5978
46 -72.6011 47 -73.0033 48 -73.1138 49 -72.2098 50 -72.6579
51 -72.9161 52 -72.6834 53 -72.5073 54 -72.7180 55 -73.0135
56 -73.0290 57 -49.9968 58 -50.2350 59 -50.1107 60 -49.9728
61 -50.6247 62 -49.8892 63 -50.1286 64 -64.8520 65 -65.0796
66 -64.7850 67 -64.7345 68 -64.7887 69 -65.2811 70 -64.6431
71 -64.6786 72 -29.9364 73 -35.7122 74 -36.0781 75 -35.7599
76 -35.6724 77 -36.0522 78 -35.5955 79 -34.4876 80 -34.4997
81 -34.1543 82 -34.5021 83 -33.9823 84 -34.4226 85 -34.3686
86 -34.3925 87 -34.4253 88 -34.3298 89 -34.3040 90 -33.6822
91 -34.2028 92 -34.1373 93 -35.4581 94 -35.5185
E-fermi : 4.1853 XC(G=0): -9.0568 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2766 2.00000
2 -18.0134 2.00000
3 -17.8860 2.00000
4 -17.7665 2.00000
5 -17.6388 2.00000
6 -17.6272 2.00000
7 -17.5626 2.00000
8 -17.4328 2.00000
9 -17.3998 2.00000
10 -17.2254 2.00000
11 -17.1646 2.00000
12 -17.1157 2.00000
13 -17.0820 2.00000
14 -16.8840 2.00000
15 -16.8557 2.00000
16 -16.8275 2.00000
17 -16.7933 2.00000
18 -16.7290 2.00000
19 -16.7067 2.00000
20 -16.6434 2.00000
21 -16.6189 2.00000
22 -16.5311 2.00000
23 -16.4915 2.00000
24 -16.3905 2.00000
25 -16.3831 2.00000
26 -16.3322 2.00000
27 -16.2564 2.00000
28 -16.2345 2.00000
29 -16.2205 2.00000
30 -16.1407 2.00000
31 -15.8166 2.00000
32 -14.0288 2.00000
33 -13.5187 2.00000
34 -13.2694 2.00000
35 -13.0286 2.00000
36 -12.9719 2.00000
37 -12.9078 2.00000
38 -12.6955 2.00000
39 -12.6260 2.00000
40 -10.0446 2.00000
41 -10.0004 2.00000
42 -9.6018 2.00000
43 -9.5014 2.00000
44 -9.3015 2.00000
45 -9.1827 2.00000
46 -8.3945 2.00000
47 -7.6623 2.00000
48 -7.2234 2.00000
49 -7.0149 2.00000
50 -6.9174 2.00000
51 -6.8023 2.00000
52 -6.6791 2.00000
53 -6.6085 2.00000
54 -6.5257 2.00000
55 -6.4013 2.00000
56 -6.2122 2.00000
57 -6.1680 2.00000
58 -5.9554 2.00000
59 -5.7935 2.00000
60 -5.6011 2.00000
61 -5.4408 2.00000
62 -5.3343 2.00000
63 -5.2810 2.00000
64 -5.0882 2.00000
65 -4.8836 2.00000
66 -4.8691 2.00000
67 -4.8000 2.00000
68 -4.7096 2.00000
69 -4.5997 2.00000
70 -4.5439 2.00000
71 -4.4525 2.00000
72 -4.3908 2.00000
73 -4.3615 2.00000
74 -4.2598 2.00000
75 -4.1274 2.00000
76 -4.0769 2.00000
77 -4.0136 2.00000
78 -3.9719 2.00000
79 -3.8990 2.00000
80 -3.8219 2.00000
81 -3.7605 2.00000
82 -3.6963 2.00000
83 -3.6083 2.00000
84 -3.5836 2.00000
85 -3.5498 2.00000
86 -3.4743 2.00000
87 -3.3797 2.00000
88 -3.3524 2.00000
89 -3.3005 2.00000
90 -3.2540 2.00000
91 -3.2046 2.00000
92 -3.1142 2.00000
93 -3.0692 2.00000
94 -3.0161 2.00000
95 -2.8983 2.00000
96 -2.8599 2.00000
97 -2.7975 2.00000
98 -2.7194 2.00000
99 -2.7081 2.00000
100 -2.6605 2.00000
101 -2.6036 2.00000
102 -2.5722 2.00000
103 -2.5162 2.00000
104 -2.3989 2.00000
105 -2.3192 2.00000
106 -2.2615 2.00000
107 -2.2369 2.00000
108 -2.1693 2.00000
109 -2.1122 2.00000
110 -2.0983 2.00000
111 -2.0052 2.00000
112 -1.8972 2.00000
113 -1.8735 2.00000
114 -1.8459 2.00000
115 -1.7415 2.00000
116 -1.6917 2.00000
117 -1.6540 2.00000
118 -1.6460 2.00000
119 -1.6341 2.00000
120 -1.5392 2.00000
121 -1.5150 2.00000
122 -1.4426 2.00000
123 -1.3904 2.00000
124 -1.3614 2.00000
125 -1.3150 2.00000
126 -1.2589 2.00000
127 -1.2324 2.00000
128 -1.1418 2.00000
129 -1.1323 2.00000
130 -1.0612 2.00000
131 -1.0063 2.00000
132 -0.9882 2.00000
133 -0.9639 2.00000
134 -0.8942 2.00000
135 -0.8493 2.00000
136 -0.8121 2.00000
137 -0.7912 2.00000
138 -0.7470 2.00000
139 -0.7280 2.00000
140 -0.6394 2.00000
141 -0.5879 2.00000
142 -0.5497 2.00000
143 -0.5314 2.00000
144 -0.5131 2.00000
145 -0.4824 2.00000
146 -0.4223 2.00000
147 -0.3952 2.00000
148 -0.3748 2.00000
149 -0.3693 2.00000
150 -0.2977 2.00000
151 -0.2905 2.00000
152 -0.2076 2.00000
153 -0.1483 2.00000
154 -0.1148 2.00000
155 -0.0856 2.00000
156 -0.0528 2.00000
157 -0.0101 2.00000
158 0.0284 2.00000
159 0.0583 2.00000
160 0.1721 2.00000
161 0.1735 2.00000
162 0.1996 2.00000
163 0.2846 2.00000
164 0.3064 2.00000
165 0.3669 2.00000
166 0.4366 2.00000
167 0.4794 2.00000
168 0.5014 2.00000
169 0.5466 2.00000
170 0.6321 2.00000
171 0.6808 2.00000
172 0.7282 2.00000
173 0.7814 2.00000
174 0.8142 2.00000
175 0.9071 2.00000
176 0.9121 2.00000
177 1.0466 2.00000
178 1.1568 2.00000
179 1.2823 2.00000
180 1.3641 2.00000
181 1.5771 2.00000
182 1.6176 2.00000
183 1.7366 2.00000
184 1.8041 2.00000
185 1.9085 2.00000
186 2.3470 2.00000
187 2.5788 2.00000
188 3.0609 2.00000
189 3.5128 2.00002
190 4.1910 0.95208
191 5.3416 -0.00000
192 6.0446 -0.00000
193 6.1752 -0.00000
194 6.6554 -0.00000
195 6.8316 -0.00000
196 6.9462 -0.00000
197 7.0677 -0.00000
198 7.2079 -0.00000
199 7.3751 -0.00000
200 7.5236 -0.00000
201 7.8693 -0.00000
202 7.9782 -0.00000
203 8.0420 -0.00000
204 8.1180 -0.00000
205 8.2443 -0.00000
206 8.2739 -0.00000
207 8.3747 -0.00000
208 8.4170 -0.00000
209 8.4283 -0.00000
210 8.6505 -0.00000
211 8.7584 -0.00000
212 8.7687 -0.00000
213 8.8023 -0.00000
214 8.8337 -0.00000
215 8.9603 -0.00000
216 8.9808 -0.00000
217 9.0434 -0.00000
218 9.1105 -0.00000
219 9.1977 -0.00000
220 9.2748 -0.00000
221 9.2995 -0.00000
222 9.3475 -0.00000
223 9.4668 -0.00000
224 9.5141 0.00000
225 9.5449 0.00000
226 9.5883 0.00000
227 9.6995 0.00000
228 9.7545 0.00000
229 9.8631 0.00000
230 9.9061 0.00000
231 9.9525 0.00000
232 9.9871 0.00000
233 10.0659 0.00000
234 10.1001 0.00000
235 10.1708 0.00000
236 10.2684 0.00000
237 10.2921 0.00000
238 10.3534 0.00000
239 10.4415 0.00000
240 10.4597 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2689 2.00000
2 -18.0125 2.00000
3 -17.8890 2.00000
4 -17.8107 2.00000
5 -17.6416 2.00000
6 -17.5951 2.00000
7 -17.5462 2.00000
8 -17.4236 2.00000
9 -17.4070 2.00000
10 -17.2240 2.00000
11 -17.1687 2.00000
12 -17.1486 2.00000
13 -17.0434 2.00000
14 -16.8809 2.00000
15 -16.8559 2.00000
16 -16.8454 2.00000
17 -16.7927 2.00000
18 -16.7343 2.00000
19 -16.6887 2.00000
20 -16.6557 2.00000
21 -16.5890 2.00000
22 -16.5530 2.00000
23 -16.5002 2.00000
24 -16.4070 2.00000
25 -16.3914 2.00000
26 -16.3047 2.00000
27 -16.2585 2.00000
28 -16.2376 2.00000
29 -16.2067 2.00000
30 -16.1455 2.00000
31 -15.8175 2.00000
32 -14.0272 2.00000
33 -13.5183 2.00000
34 -13.2704 2.00000
35 -13.0310 2.00000
36 -12.9733 2.00000
37 -12.9085 2.00000
38 -12.6944 2.00000
39 -12.6256 2.00000
40 -10.0498 2.00000
41 -10.0009 2.00000
42 -9.5952 2.00000
43 -9.4924 2.00000
44 -9.2889 2.00000
45 -9.2155 2.00000
46 -8.3809 2.00000
47 -7.6240 2.00000
48 -7.1797 2.00000
49 -7.1018 2.00000
50 -6.9382 2.00000
51 -6.7421 2.00000
52 -6.6777 2.00000
53 -6.6591 2.00000
54 -6.4885 2.00000
55 -6.3312 2.00000
56 -6.2545 2.00000
57 -6.1786 2.00000
58 -5.9492 2.00000
59 -5.8813 2.00000
60 -5.6159 2.00000
61 -5.4801 2.00000
62 -5.3596 2.00000
63 -5.2333 2.00000
64 -5.0779 2.00000
65 -4.9348 2.00000
66 -4.9086 2.00000
67 -4.7546 2.00000
68 -4.7165 2.00000
69 -4.6233 2.00000
70 -4.4983 2.00000
71 -4.4456 2.00000
72 -4.3647 2.00000
73 -4.2653 2.00000
74 -4.2171 2.00000
75 -4.1513 2.00000
76 -4.0788 2.00000
77 -4.0169 2.00000
78 -3.9420 2.00000
79 -3.9247 2.00000
80 -3.7769 2.00000
81 -3.7572 2.00000
82 -3.7341 2.00000
83 -3.6449 2.00000
84 -3.5715 2.00000
85 -3.5141 2.00000
86 -3.4413 2.00000
87 -3.3974 2.00000
88 -3.3883 2.00000
89 -3.3073 2.00000
90 -3.2855 2.00000
91 -3.2306 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.824 26.265 0.008 0.018 -0.006 0.016 0.033 -0.012
26.265 36.653 0.011 0.025 -0.009 0.022 0.047 -0.017
0.008 0.011 4.234 -0.002 0.000 7.893 -0.003 0.000
0.018 0.025 -0.002 4.227 0.001 -0.003 7.880 0.002
-0.006 -0.009 0.000 0.001 4.233 0.000 0.002 7.891
0.016 0.022 7.893 -0.003 0.000 14.725 -0.006 0.000
0.033 0.047 -0.003 7.880 0.002 -0.006 14.702 0.003
-0.012 -0.017 0.000 0.002 7.891 0.000 0.003 14.721
total augmentation occupancy for first ion, spin component: 1
9.627 -4.919 1.079 2.875 -0.194 -0.422 -1.051 0.087
-4.919 2.885 -0.813 -2.098 0.197 0.286 0.673 -0.076
1.079 -0.813 3.611 1.241 2.096 -1.113 -0.404 -0.778
2.875 -2.098 1.241 4.173 -0.555 -0.408 -1.136 0.164
-0.194 0.197 2.096 -0.555 5.233 -0.779 0.161 -1.710
-0.422 0.286 -1.113 -0.408 -0.779 0.360 0.135 0.289
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0.087 -0.076 -0.778 0.164 -1.710 0.289 -0.048 0.579
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4186.24332 -4055.78069 -3658.44528 458.99622 -272.73475 287.49330
Hartree 2668.19418 2582.45719 2858.25873 41.86851 -202.39850 107.47091
E(xc) -1642.22274 -1641.35847 -1641.74468 0.53418 -0.25507 0.66468
Local -3761.74979 -3734.11114 -4414.14495 -456.86923 474.43967 -371.08497
n-local -107.06292 -103.05385 -97.82170 15.25988 0.45598 -1.59718
augment 91.41694 88.49900 86.46166 -3.84077 -0.64640 -0.98973
Kinetic 6465.38999 6390.74137 6391.29295 -65.72005 0.11117 -29.92916
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 5.1000048 4.7710823 1.2343965 -9.7712504 -1.0278937 -7.9721331
in kB 7.7911227 7.2886378 1.8857500 -14.9272430 -1.5702821 -12.1787860
external PRESSURE = 5.6551702 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.284E+02 -.106E+02 -.389E+02 -.315E+02 0.113E+02 0.433E+02 0.321E+01 -.621E+00 -.446E+01 0.779E-03 -.108E-02 0.531E-03
0.113E+02 0.330E+02 -.188E+02 -.132E+02 -.375E+02 0.218E+02 0.178E+01 0.438E+01 -.294E+01 -.250E-03 0.139E-02 -.361E-03
0.469E+02 -.135E+02 0.363E+02 -.513E+02 0.139E+02 -.393E+02 0.434E+01 -.307E+00 0.294E+01 -.563E-03 0.817E-03 0.225E-03
0.228E+01 -.451E+02 0.175E+02 -.467E+01 0.497E+02 -.194E+02 0.238E+01 -.470E+01 0.176E+01 0.162E-03 0.115E-03 -.717E-03
0.189E+02 0.364E+02 0.296E+02 -.214E+02 -.396E+02 -.330E+02 0.265E+01 0.316E+01 0.340E+01 0.572E-03 -.297E-03 0.505E-03
0.192E+02 -.530E+02 -.527E+02 -.203E+02 0.580E+02 0.574E+02 0.108E+01 -.496E+01 -.485E+01 -.398E-03 0.466E-03 -.408E-03
0.305E+02 0.299E+02 0.550E+02 -.328E+02 -.339E+02 -.591E+02 0.233E+01 0.392E+01 0.418E+01 0.548E-03 -.155E-02 0.162E-03
-----------------------------------------------------------------------------------------------
0.419E+02 -.995E+02 -.265E+02 0.242E-12 0.362E-12 0.711E-13 -.418E+02 0.995E+02 0.265E+02 0.186E-02 -.131E-02 0.998E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.11732 6.43301 8.59151 -0.014442 -0.086620 -0.229312
7.98030 5.46663 8.31441 0.036241 0.039596 0.059195
3.51869 4.52823 0.01008 0.270433 0.021552 -0.014710
2.12375 8.21341 2.69030 -0.015660 0.041313 -0.029909
6.89840 8.39287 0.26787 -0.097273 0.003862 0.066750
6.25216 5.47072 6.82000 -0.046502 -0.037347 -0.062846
2.16607 1.22087 5.09715 -0.034338 0.019259 -0.011334
5.31752 4.59522 2.71914 -0.081433 -0.004947 0.018226
5.46013 1.09432 9.42448 0.025743 -0.011965 0.085348
0.15393 4.93763 5.46212 -0.047186 -0.091672 0.020112
4.39915 0.09041 6.90468 -0.046733 0.075859 -0.049598
2.26287 2.44204 9.77564 -0.097713 0.089529 0.164106
10.04834 1.11475 8.94175 0.017240 0.058036 -0.019890
8.59583 8.88728 4.22568 -0.029715 0.067937 0.029609
6.02788 1.71230 2.12294 -0.080613 0.152364 0.056752
9.96015 7.09065 0.71312 -0.025953 -0.060214 -0.022081
8.79345 3.45587 7.43179 -0.020014 -0.033672 -0.055707
6.17568 2.53043 7.00697 -0.035492 0.070112 0.069539
1.41669 2.04943 2.32919 -0.087916 -0.122830 -0.071295
5.87980 8.21757 5.46920 -0.016141 -0.077999 -0.068835
0.26104 9.49555 6.50384 -0.053612 0.059500 -0.040221
5.04299 8.97486 2.60700 -0.015715 0.080671 0.011146
0.29495 6.93487 7.80810 -0.043744 -0.033380 -0.031105
8.28696 5.94731 3.20573 -0.029022 -0.049440 -0.093776
9.24280 1.26893 1.80663 -0.050060 -0.069136 0.003566
6.00030 7.46786 9.40540 -0.024502 -0.049116 0.004926
3.75362 5.93602 9.32258 0.171035 -0.193195 -0.095733
4.67593 4.60656 1.16605 0.212324 0.006438 -0.052873
2.04317 1.00177 3.46929 0.014275 0.029589 -0.075766
2.34180 1.59772 1.02703 0.067908 0.040527 -0.022194
3.68519 3.12066 9.21098 -0.067116 0.158305 0.211925
5.59068 3.98322 6.55371 0.052990 0.042705 0.058467
6.06236 8.14916 1.65736 0.016535 0.044773 0.043051
6.18358 6.61836 5.63771 0.059524 -0.048563 -0.047010
4.22031 0.45204 8.50291 -0.015192 -0.032205 0.028912
5.12919 1.65176 0.75141 -0.064150 -0.021587 0.018354
8.12666 7.55398 3.42481 0.088961 -0.013094 -0.005976
6.14814 2.35954 8.62550 -0.034143 -0.008062 -0.058735
5.34948 1.31360 6.32077 0.123133 -0.047689 0.019755
0.50436 6.64898 9.42227 0.038815 -0.089454 -0.036199
1.49361 1.44392 8.74525 -0.075291 -0.012388 -0.060444
8.82176 6.84929 7.65283 -0.092596 0.068911 -0.061327
1.03007 7.93418 1.46500 -0.020598 0.015339 -0.030212
7.74357 2.44406 6.59509 -0.010190 0.017013 -0.031104
9.32806 2.57174 8.71973 -0.075414 0.015177 0.007737
6.82276 5.28914 2.82052 -0.031923 -0.041717 0.081393
4.95972 8.33536 4.11380 -0.076861 0.065261 0.050397
5.01283 8.70724 6.80575 0.036650 0.018819 0.024703
9.83823 8.55595 5.26047 -0.003304 0.013094 -0.030376
3.52756 8.86230 1.98182 0.009943 -0.054962 0.032371
5.74925 0.27396 2.84134 -0.026291 0.058207 0.064541
0.83275 5.82131 6.69242 0.040262 0.046366 -0.148200
9.94652 3.54862 6.26574 0.072428 -0.065490 0.056628
8.97017 5.40801 4.62771 0.057531 -0.093135 -0.029260
2.80349 2.72864 5.30543 0.064100 -0.110769 0.039196
9.71617 0.63979 0.33315 0.039973 0.013583 -0.053988
6.78228 10.00432 9.55507 -0.007826 -0.024596 0.028930
9.29356 0.10385 3.21376 0.029421 0.001500 -0.018410
1.69916 4.13703 0.11429 0.067250 -0.022405 -0.008319
9.29476 10.01955 7.84331 -0.018178 0.049810 0.072431
4.03098 5.54028 3.68506 -0.091254 -0.050101 0.017744
7.22619 9.41228 5.31214 -0.017815 0.039840 0.006736
9.39355 5.63676 1.74292 0.085781 -0.008260 -0.085290
8.59947 8.12907 0.42294 -0.046922 -0.010136 0.049187
3.17274 0.00165 5.74007 -0.023584 0.065250 0.033805
1.35190 4.49927 4.32679 0.037088 0.046466 0.015000
1.22093 8.34920 7.37871 0.008456 0.104459 0.012467
5.44825 2.93450 3.16636 0.008725 0.029660 -0.065212
7.69392 2.02799 1.63603 0.043772 -0.035858 0.083874
0.70824 0.88479 5.87442 0.116988 0.008395 0.028393
3.70427 4.99149 4.99640 0.020198 0.059933 0.086886
2.61394 4.03007 4.89691 -0.193363 -0.020093 0.200680
8.99284 9.07890 0.32236 0.062815 0.021283 -0.052715
3.17133 9.28472 5.21038 -0.011492 0.067677 0.002368
2.04358 8.01851 6.86789 0.039564 0.020985 0.024846
5.02188 2.65482 4.05400 0.055976 0.039603 -0.091953
7.70716 2.72326 0.87655 -0.065657 -0.011577 0.035788
0.04810 1.65474 5.99884 -0.054537 0.008510 -0.001933
6.96970 9.68277 8.51907 -0.062821 -0.046862 0.058200
9.36049 0.86861 4.02005 -0.018842 -0.077908 0.041946
1.26062 4.67949 9.42250 0.036820 -0.006513 0.238955
8.42463 0.40602 7.47229 -0.029940 0.047051 -0.044144
4.39668 6.55900 3.80011 -0.009510 -0.044390 -0.078939
7.62254 9.62780 6.30397 0.028211 -0.087357 0.003123
0.11296 5.09966 2.11759 0.020390 0.000161 0.037045
7.64466 0.45395 9.83592 -0.016775 0.027477 -0.011392
0.18599 9.92412 3.17635 0.001433 -0.036471 -0.059138
1.07538 4.25482 0.99911 0.112088 0.062912 -0.083287
8.95497 9.16381 8.42936 -0.043123 -0.068278 -0.005777
3.12689 5.60364 3.04376 -0.066754 0.075078 -0.124503
6.74772 0.17063 4.95923 -0.005223 -0.010494 -0.072711
8.85055 4.97726 1.04376 0.074881 -0.064033 0.027046
3.53453 5.72413 5.68874 -0.030339 -0.023244 -0.050282
0.95167 3.81074 3.64967 0.034902 -0.000524 0.061861
-----------------------------------------------------------------------------------
total drift: 0.009951 0.017966 -0.009428
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.3427089871 eV
energy without entropy= -629.2876433884 energy(sigma->0) = -629.32435379
d Force = 0.4642476E-01[ 0.286E-01, 0.642E-01] d Energy = 0.4652698E-01-0.102E-03
d Force = 0.1055898E+00[ 0.105E+00, 0.106E+00] d Ewald = 0.1053689E+00 0.221E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.046527 1 .order -0.046425 -0.064249 -0.028600
(g-gl).g = 0.131E+00 g.g = 0.147E+00 gl.gl = 0.212E+00
g(Force) = 0.147E+00 g(Stress)= 0.000E+00 ortho = 0.117E-01
gamma = 0.61823
trial = 0.41736
opt step = 0.75221 (harmonic = 0.75221) maximal distance =0.03796133
next E = -629.354080 (d E = -0.05790)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) :-0.1939650E-02 (-0.6107525E+00)
number of electron 379.0000054 magnetization
augmentation part 18.6837794 magnetization
free energy = -0.629344655267E+03 energy without entropy= -0.629289574329E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 2) ---------------------------------------
eigenvalue-minimisations : 4504
total energy-change (2. order) :-0.1162615E-01 (-0.1408947E-01)
number of electron 379.0000054 magnetization
augmentation part 18.6855269 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8748
0.8748
free energy = -0.629356281414E+03 energy without entropy= -0.629301200891E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 3) ---------------------------------------
eigenvalue-minimisations : 4584
total energy-change (2. order) : 0.1267893E-02 (-0.2882222E-03)
number of electron 379.0000054 magnetization
augmentation part 18.6843676 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4340
1.0262 1.8418
free energy = -0.629355013521E+03 energy without entropy= -0.629299933979E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 4) ---------------------------------------
eigenvalue-minimisations : 4496
total energy-change (2. order) : 0.5008931E-03 (-0.2976218E-03)
number of electron 379.0000054 magnetization
augmentation part 18.6833292 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2490
1.9855 0.9647 0.7968
free energy = -0.629354512628E+03 energy without entropy= -0.629299438663E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 5) ---------------------------------------
eigenvalue-minimisations : 4536
total energy-change (2. order) :-0.8848594E-05 (-0.7053584E-04)
number of electron 379.0000054 magnetization
augmentation part 18.6834754 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2188
2.2133 0.8139 0.9241 0.9241
free energy = -0.629354521476E+03 energy without entropy= -0.629299448697E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 6) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.8572952E-05 (-0.2350242E-04)
number of electron 379.0000054 magnetization
augmentation part 18.6836981 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2328
2.2748 1.0419 1.0419 0.9028 0.9028
free energy = -0.629354512903E+03 energy without entropy= -0.629299441137E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 7) ---------------------------------------
eigenvalue-minimisations : 3024
total energy-change (2. order) : 0.4872847E-05 (-0.1843573E-05)
number of electron 379.0000054 magnetization
augmentation part 18.6836981 magnetization
free energy = -0.629354508031E+03 energy without entropy= -0.629299436787E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.9050 2 -84.8331 3 -86.8715 4 -86.0584 5 -86.4983
6 -86.3451 7 -86.3998 8 -86.3022 9 -86.4792 10 -86.7070
11 -87.0324 12 -86.4199 13 -86.5662 14 -85.9179 15 -86.6438
16 -86.4280 17 -86.1818 18 -86.7203 19 -86.0350 20 -86.7171
21 -85.8907 22 -87.0263 23 -86.6212 24 -86.5799 25 -86.3191
26 -73.1425 27 -73.3328 28 -72.7846 29 -72.7727 30 -72.5481
31 -72.4715 32 -72.8843 33 -72.7105 34 -73.0913 35 -72.9038
36 -72.5473 37 -72.5302 38 -72.5565 39 -73.0037 40 -72.4736
41 -72.8054 42 -72.1165 43 -72.6358 44 -72.5520 45 -72.6048
46 -72.5477 47 -73.0126 48 -73.1182 49 -72.2345 50 -72.6662
51 -72.9538 52 -72.6811 53 -72.5005 54 -72.6881 55 -73.0224
56 -73.0371 57 -50.0028 58 -50.2615 59 -50.0957 60 -49.9772
61 -50.6232 62 -49.9141 63 -50.1157 64 -64.8584 65 -65.0868
66 -64.7818 67 -64.7283 68 -64.7859 69 -65.2952 70 -64.6538
71 -64.6614 72 -29.9184 73 -35.7180 74 -36.1023 75 -35.7663
76 -35.6763 77 -36.0838 78 -35.6285 79 -34.4970 80 -34.5306
81 -34.1116 82 -34.5057 83 -33.9756 84 -34.4564 85 -34.3701
86 -34.3994 87 -34.4475 88 -34.3430 89 -34.3022 90 -33.6602
91 -34.2282 92 -34.1322 93 -35.4331 94 -35.5468
E-fermi : 4.1766 XC(G=0): -9.0567 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2816 2.00000
2 -18.0276 2.00000
3 -17.8763 2.00000
4 -17.7641 2.00000
5 -17.6427 2.00000
6 -17.6278 2.00000
7 -17.5770 2.00000
8 -17.4302 2.00000
9 -17.3990 2.00000
10 -17.2100 2.00000
11 -17.1624 2.00000
12 -17.1156 2.00000
13 -17.0861 2.00000
14 -16.8931 2.00000
15 -16.8656 2.00000
16 -16.8255 2.00000
17 -16.7968 2.00000
18 -16.7342 2.00000
19 -16.7101 2.00000
20 -16.6492 2.00000
21 -16.6251 2.00000
22 -16.5394 2.00000
23 -16.5011 2.00000
24 -16.3968 2.00000
25 -16.3879 2.00000
26 -16.3308 2.00000
27 -16.2458 2.00000
28 -16.2314 2.00000
29 -16.2061 2.00000
30 -16.1363 2.00000
31 -15.8247 2.00000
32 -13.9854 2.00000
33 -13.5262 2.00000
34 -13.2874 2.00000
35 -13.0349 2.00000
36 -12.9732 2.00000
37 -12.9050 2.00000
38 -12.6958 2.00000
39 -12.6394 2.00000
40 -10.0659 2.00000
41 -10.0156 2.00000
42 -9.5907 2.00000
43 -9.5176 2.00000
44 -9.3052 2.00000
45 -9.1792 2.00000
46 -8.3750 2.00000
47 -7.6636 2.00000
48 -7.2231 2.00000
49 -7.0041 2.00000
50 -6.9183 2.00000
51 -6.8062 2.00000
52 -6.6842 2.00000
53 -6.6098 2.00000
54 -6.5283 2.00000
55 -6.4043 2.00000
56 -6.2136 2.00000
57 -6.1631 2.00000
58 -5.9599 2.00000
59 -5.8007 2.00000
60 -5.6024 2.00000
61 -5.4424 2.00000
62 -5.3279 2.00000
63 -5.2774 2.00000
64 -5.0882 2.00000
65 -4.8830 2.00000
66 -4.8674 2.00000
67 -4.8071 2.00000
68 -4.7015 2.00000
69 -4.5926 2.00000
70 -4.5504 2.00000
71 -4.4470 2.00000
72 -4.3945 2.00000
73 -4.3508 2.00000
74 -4.2616 2.00000
75 -4.1316 2.00000
76 -4.0839 2.00000
77 -4.0105 2.00000
78 -3.9796 2.00000
79 -3.9025 2.00000
80 -3.8225 2.00000
81 -3.7654 2.00000
82 -3.7005 2.00000
83 -3.6083 2.00000
84 -3.5904 2.00000
85 -3.5493 2.00000
86 -3.4810 2.00000
87 -3.3875 2.00000
88 -3.3581 2.00000
89 -3.3047 2.00000
90 -3.2517 2.00000
91 -3.2080 2.00000
92 -3.1075 2.00000
93 -3.0694 2.00000
94 -3.0166 2.00000
95 -2.9015 2.00000
96 -2.8669 2.00000
97 -2.8016 2.00000
98 -2.7220 2.00000
99 -2.6947 2.00000
100 -2.6706 2.00000
101 -2.6100 2.00000
102 -2.5796 2.00000
103 -2.5109 2.00000
104 -2.4044 2.00000
105 -2.3166 2.00000
106 -2.2591 2.00000
107 -2.2381 2.00000
108 -2.1679 2.00000
109 -2.1197 2.00000
110 -2.0934 2.00000
111 -2.0005 2.00000
112 -1.9023 2.00000
113 -1.8748 2.00000
114 -1.8448 2.00000
115 -1.7400 2.00000
116 -1.6914 2.00000
117 -1.6592 2.00000
118 -1.6490 2.00000
119 -1.6285 2.00000
120 -1.5438 2.00000
121 -1.5129 2.00000
122 -1.4507 2.00000
123 -1.3949 2.00000
124 -1.3672 2.00000
125 -1.3161 2.00000
126 -1.2602 2.00000
127 -1.2359 2.00000
128 -1.1444 2.00000
129 -1.1300 2.00000
130 -1.0650 2.00000
131 -1.0133 2.00000
132 -0.9903 2.00000
133 -0.9697 2.00000
134 -0.8868 2.00000
135 -0.8508 2.00000
136 -0.8106 2.00000
137 -0.7914 2.00000
138 -0.7475 2.00000
139 -0.7320 2.00000
140 -0.6350 2.00000
141 -0.5863 2.00000
142 -0.5515 2.00000
143 -0.5295 2.00000
144 -0.5164 2.00000
145 -0.4806 2.00000
146 -0.4216 2.00000
147 -0.4014 2.00000
148 -0.3761 2.00000
149 -0.3675 2.00000
150 -0.2997 2.00000
151 -0.2852 2.00000
152 -0.2135 2.00000
153 -0.1471 2.00000
154 -0.1073 2.00000
155 -0.0849 2.00000
156 -0.0516 2.00000
157 -0.0136 2.00000
158 0.0227 2.00000
159 0.0570 2.00000
160 0.1677 2.00000
161 0.1736 2.00000
162 0.1934 2.00000
163 0.2819 2.00000
164 0.3041 2.00000
165 0.3662 2.00000
166 0.4366 2.00000
167 0.4754 2.00000
168 0.4946 2.00000
169 0.5484 2.00000
170 0.6291 2.00000
171 0.6763 2.00000
172 0.7270 2.00000
173 0.7929 2.00000
174 0.8130 2.00000
175 0.9052 2.00000
176 0.9081 2.00000
177 1.0437 2.00000
178 1.1515 2.00000
179 1.2811 2.00000
180 1.3498 2.00000
181 1.5722 2.00000
182 1.6123 2.00000
183 1.7408 2.00000
184 1.8030 2.00000
185 1.8974 2.00000
186 2.3426 2.00000
187 2.6009 2.00000
188 3.0587 2.00000
189 3.5348 2.00006
190 4.1822 0.95291
191 5.3714 -0.00000
192 6.0360 -0.00000
193 6.1889 -0.00000
194 6.6707 -0.00000
195 6.8490 -0.00000
196 6.9568 -0.00000
197 7.0665 -0.00000
198 7.2037 -0.00000
199 7.3803 -0.00000
200 7.5259 -0.00000
201 7.8727 -0.00000
202 7.9691 -0.00000
203 8.0425 -0.00000
204 8.1211 -0.00000
205 8.2411 -0.00000
206 8.2713 -0.00000
207 8.3696 -0.00000
208 8.4197 -0.00000
209 8.4302 -0.00000
210 8.6515 -0.00000
211 8.7603 -0.00000
212 8.7671 -0.00000
213 8.8005 -0.00000
214 8.8365 -0.00000
215 8.9574 -0.00000
216 8.9758 -0.00000
217 9.0393 -0.00000
218 9.1037 -0.00000
219 9.1991 -0.00000
220 9.2681 -0.00000
221 9.2988 -0.00000
222 9.3478 -0.00000
223 9.4612 -0.00000
224 9.5129 0.00000
225 9.5468 0.00000
226 9.5823 0.00000
227 9.6968 0.00000
228 9.7518 0.00000
229 9.8628 0.00000
230 9.9042 0.00000
231 9.9496 0.00000
232 9.9846 0.00000
233 10.0654 0.00000
234 10.0981 0.00000
235 10.1725 0.00000
236 10.2643 0.00000
237 10.2968 0.00000
238 10.3589 0.00000
239 10.4423 0.00000
240 10.4563 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2737 2.00000
2 -18.0257 2.00000
3 -17.8887 2.00000
4 -17.8011 2.00000
5 -17.6437 2.00000
6 -17.6005 2.00000
7 -17.5537 2.00000
8 -17.4249 2.00000
9 -17.4054 2.00000
10 -17.2095 2.00000
11 -17.1650 2.00000
12 -17.1499 2.00000
13 -17.0468 2.00000
14 -16.8890 2.00000
15 -16.8605 2.00000
16 -16.8510 2.00000
17 -16.7940 2.00000
18 -16.7388 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.820 26.260 0.008 0.017 -0.006 0.016 0.033 -0.012
26.260 36.646 0.012 0.024 -0.009 0.022 0.046 -0.016
0.008 0.012 4.234 -0.002 0.000 7.892 -0.003 0.000
0.017 0.024 -0.002 4.227 0.001 -0.003 7.880 0.002
-0.006 -0.009 0.000 0.001 4.232 0.000 0.002 7.890
0.016 0.022 7.892 -0.003 0.000 14.724 -0.006 0.000
0.033 0.046 -0.003 7.880 0.002 -0.006 14.700 0.003
-0.012 -0.016 0.000 0.002 7.890 0.000 0.003 14.719
total augmentation occupancy for first ion, spin component: 1
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2.916 -2.122 1.264 4.209 -0.517 -0.417 -1.149 0.150
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0.071 -0.067 -0.782 0.150 -1.702 0.290 -0.043 0.576
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4191.01205 -4050.20780 -3659.33389 459.79479 -275.68928 286.04804
Hartree 2666.43130 2585.10272 2856.85619 43.11627 -204.98195 107.38327
E(xc) -1642.23517 -1641.38291 -1641.78134 0.53260 -0.26711 0.67599
Local -3755.36671 -3741.63290 -4412.14971 -459.13061 480.01187 -369.74931
n-local -107.43886 -103.01755 -97.68137 15.24667 0.54772 -1.77018
augment 91.45337 88.49716 86.45815 -3.83319 -0.64484 -0.95793
Kinetic 6465.81351 6390.56156 6391.39666 -65.44897 0.26590 -29.77095
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 5.0230493 5.2979362 1.1423564 -9.7224482 -0.7576887 -8.1410643
in kB 7.6735601 8.0934966 1.7451432 -14.8526893 -1.1574980 -12.4368570
external PRESSURE = 5.8374000 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.172E+02 0.143E+02 -.459E+02 -.201E+02 -.162E+02 0.520E+02 0.293E+01 0.197E+01 -.615E+01 0.716E-04 -.201E-02 -.126E-03
-.129E+02 -.605E+02 0.362E+02 0.130E+02 0.652E+02 -.414E+02 -.135E+00 -.472E+01 0.513E+01 -.105E-03 -.213E-02 0.480E-03
0.383E+02 -.359E+02 0.693E+01 -.429E+02 0.414E+02 -.611E+01 0.451E+01 -.549E+01 -.805E+00 0.708E-04 -.166E-02 -.544E-03
-.947E+01 0.195E+02 0.394E+02 0.104E+02 -.211E+02 -.444E+02 -.941E+00 0.158E+01 0.499E+01 -.200E-03 0.868E-03 -.481E-03
0.603E+01 -.429E+02 -.212E+02 -.567E+01 0.463E+02 0.251E+02 -.373E+00 -.349E+01 -.377E+01 -.392E-03 -.624E-03 0.334E-03
0.192E+02 -.184E+02 0.263E+02 -.213E+02 0.210E+02 -.301E+02 0.226E+01 -.271E+01 0.407E+01 0.330E-03 -.438E-03 0.131E-03
0.312E+02 -.110E+02 0.163E+02 -.356E+02 0.139E+02 -.182E+02 0.435E+01 -.279E+01 0.188E+01 -.180E-03 -.455E-03 -.605E-03
0.734E+01 -.277E+02 0.475E+01 -.543E+01 0.331E+02 -.417E+01 -.190E+01 -.545E+01 -.665E+00 -.448E-03 0.195E-02 0.125E-03
-.148E+02 -.828E+01 -.355E+02 0.169E+02 0.931E+01 0.405E+02 -.201E+01 -.110E+01 -.499E+01 0.826E-04 0.666E-03 -.491E-03
-.356E+02 0.261E+02 -.100E+02 0.400E+02 -.287E+02 0.120E+02 -.432E+01 0.259E+01 -.197E+01 0.225E-03 -.190E-03 0.820E-04
-.290E+02 -.205E+02 -.114E+02 0.333E+02 0.236E+02 0.128E+02 -.433E+01 -.307E+01 -.144E+01 -.790E-04 0.795E-04 0.331E-03
-.366E+02 0.158E+02 0.801E+01 0.416E+02 -.175E+02 -.815E+01 -.499E+01 0.158E+01 0.882E-01 -.640E-04 0.254E-03 0.282E-03
0.282E+02 -.109E+02 -.392E+02 -.314E+02 0.117E+02 0.438E+02 0.322E+01 -.666E+00 -.453E+01 0.673E-03 -.962E-03 0.517E-03
0.114E+02 0.331E+02 -.187E+02 -.132E+02 -.375E+02 0.216E+02 0.178E+01 0.440E+01 -.291E+01 -.251E-03 0.124E-02 -.307E-03
0.467E+02 -.136E+02 0.361E+02 -.511E+02 0.140E+02 -.390E+02 0.434E+01 -.326E+00 0.287E+01 -.470E-03 0.691E-03 0.209E-03
0.224E+01 -.451E+02 0.174E+02 -.463E+01 0.498E+02 -.192E+02 0.237E+01 -.470E+01 0.176E+01 0.954E-04 0.110E-03 -.636E-03
0.187E+02 0.364E+02 0.296E+02 -.213E+02 -.397E+02 -.330E+02 0.264E+01 0.317E+01 0.341E+01 0.442E-03 -.301E-03 0.459E-03
0.193E+02 -.532E+02 -.522E+02 -.204E+02 0.582E+02 0.569E+02 0.109E+01 -.498E+01 -.480E+01 -.292E-03 0.437E-03 -.368E-03
0.305E+02 0.303E+02 0.551E+02 -.329E+02 -.343E+02 -.593E+02 0.234E+01 0.400E+01 0.420E+01 0.485E-03 -.138E-02 0.136E-03
-----------------------------------------------------------------------------------------------
0.401E+02 -.993E+02 -.273E+02 0.256E-12 0.128E-12 0.433E-12 -.401E+02 0.993E+02 0.273E+02 0.142E-02 -.124E-02 0.838E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.12024 6.43768 8.58547 -0.135713 -0.206389 -0.254473
7.98161 5.46793 8.31231 -0.031596 0.001427 0.075384
3.52617 4.52343 0.00760 0.329601 0.175090 0.023334
2.12182 8.21421 2.68889 -0.043749 0.031415 -0.065425
6.89612 8.39311 0.27362 -0.070998 -0.044922 -0.120641
6.25121 5.46737 6.81424 0.026279 0.005928 0.043203
2.16387 1.22178 5.09847 0.000777 0.045651 -0.012718
5.31535 4.59683 2.71304 0.093203 0.039495 0.190133
5.45930 1.09468 9.42558 0.023486 0.009451 0.070187
0.15483 4.93528 5.46067 -0.090044 -0.070864 0.017942
4.39934 0.09125 6.90574 -0.059337 0.069291 -0.071989
2.26310 2.43944 9.77619 -0.058409 0.261977 0.289019
10.04632 1.11712 8.94342 0.070901 0.010952 -0.053464
8.59621 8.88966 4.22600 -0.063064 -0.162832 -0.063150
6.02920 1.71163 2.12850 -0.190581 0.229493 -0.084688
9.95846 7.08964 0.70987 0.024649 -0.103674 0.030125
8.79482 3.45731 7.43375 -0.010648 -0.011447 -0.052698
6.17657 2.52965 7.00744 0.015680 0.140610 0.082267
1.41331 2.05088 2.32747 -0.045502 -0.162253 -0.063857
5.88009 8.21626 5.46826 -0.047860 -0.103594 -0.008631
0.25877 9.49473 6.50233 -0.008331 0.104744 0.038635
5.04243 8.97672 2.60868 -0.070498 -0.007418 0.021713
0.29376 6.93380 7.80626 -0.004343 0.014485 -0.014348
8.29027 5.94802 3.20173 -0.092775 -0.204346 -0.017260
9.24131 1.26802 1.80680 -0.058241 -0.054303 -0.034236
5.99565 7.46582 9.40893 0.099693 0.091544 0.131144
3.75736 5.93090 9.31595 0.209844 -0.215463 -0.089538
4.69202 4.60858 1.16132 0.056729 -0.013091 -0.226371
2.04420 1.00655 3.47067 -0.023659 0.033474 -0.118234
2.33821 1.59282 1.02579 0.062183 0.047081 0.018472
3.68406 3.12002 9.21139 0.009963 0.059575 0.153926
5.59082 3.98245 6.55410 0.020285 -0.040523 0.045206
6.06443 8.14970 1.66168 -0.035752 0.066791 0.109987
6.18455 6.61644 5.63717 0.051746 0.046871 -0.118259
4.21882 0.45377 8.50445 -0.021962 -0.044901 -0.020470
5.12843 1.65011 0.75183 -0.012600 -0.009432 0.160114
8.12543 7.54958 3.42458 0.154725 0.247291 0.097822
6.14756 2.35970 8.62566 -0.033091 -0.018588 -0.047352
5.35096 1.31540 6.32093 0.069668 -0.143476 0.006845
0.50451 6.64836 9.42153 0.039992 -0.094632 -0.112454
1.49275 1.45029 8.74753 -0.191489 -0.125400 -0.177944
8.82049 6.84896 7.65239 -0.055011 0.115818 -0.085603
1.02858 7.93367 1.46159 0.010982 0.029635 0.008753
7.74539 2.44821 6.59571 -0.052773 -0.022154 -0.035573
9.32506 2.57109 8.72310 -0.094544 0.073088 -0.011038
6.82437 5.29132 2.81788 -0.105035 -0.077691 0.078889
4.95758 8.33554 4.11548 -0.075597 0.073718 0.029435
5.01198 8.70630 6.80775 0.072881 0.038077 -0.029692
9.83916 8.55567 5.25936 -0.032224 0.011026 -0.059167
3.52712 8.86271 1.98277 0.028885 -0.052961 0.030000
5.74520 0.27443 2.84615 0.015587 0.109837 0.068643
0.83196 5.82507 6.68755 0.043669 0.016276 -0.150146
9.94873 3.54841 6.26802 0.091885 -0.078827 0.073833
8.96878 5.40006 4.62761 0.042545 -0.040496 -0.109375
2.80323 2.73105 5.30335 0.063681 -0.285650 0.107264
9.71626 0.63838 0.33251 0.013430 0.017676 0.012780
6.77857 10.00399 9.55413 0.031498 -0.087548 0.098690
9.29206 0.10138 3.21227 0.054835 0.030124 -0.033121
1.70848 4.14029 0.11841 0.040333 -0.021367 -0.184204
9.29380 10.02213 7.84409 -0.010438 -0.008080 0.027338
4.03000 5.53997 3.68417 -0.210860 -0.066475 0.123095
7.22684 9.41100 5.31095 -0.056746 0.052257 -0.003196
9.39509 5.63390 1.74024 0.073216 0.050032 -0.092744
8.59949 8.12590 0.42120 -0.155564 0.059687 0.042960
3.17197 0.00217 5.73966 0.001883 0.157781 0.108748
1.35230 4.49774 4.32506 0.089220 0.099712 0.098447
1.22118 8.35010 7.37742 -0.078066 0.112498 0.056036
5.44860 2.93823 3.16805 0.031402 -0.049095 -0.122217
7.69157 2.02863 1.63662 0.114501 -0.132682 0.154184
0.70614 0.88639 5.87635 0.202156 -0.082335 -0.008159
3.70362 4.99136 5.00331 0.050191 0.129715 -0.059261
2.61243 4.02907 4.90097 -0.162133 0.127653 0.146334
8.98976 9.07696 0.31880 0.078307 0.011521 -0.053013
3.17115 9.28735 5.21040 -0.008946 -0.001566 -0.036895
2.04521 8.02177 6.87010 0.077012 -0.000024 -0.003513
5.02360 2.65269 4.05347 0.031106 0.065541 -0.055525
7.70542 2.72279 0.87908 -0.075565 0.047234 -0.022596
0.04701 1.65421 5.99742 -0.129839 0.088158 0.018810
6.96654 9.68031 8.51987 -0.055898 -0.055904 0.038060
9.35964 0.86451 4.02001 -0.012529 -0.064546 0.040057
1.26586 4.68454 9.42393 0.103562 -0.070750 0.345909
8.42286 0.40492 7.47030 -0.033176 0.064180 -0.038245
4.39035 6.56038 3.80273 0.012086 -0.058503 -0.090534
7.62287 9.62544 6.30200 0.039202 -0.076239 0.037886
0.11142 5.10053 2.12239 0.079118 -0.026525 0.030275
7.64183 0.45151 9.83656 -0.010716 0.038185 -0.020127
0.18537 9.92246 3.17276 -0.014091 -0.036373 -0.055711
1.09228 4.26454 1.00268 0.023543 0.075096 0.024702
8.95348 9.16273 8.42507 -0.039599 -0.051362 0.008636
3.11840 5.60744 3.04976 0.001752 0.050419 -0.103650
6.74982 0.17005 4.95750 -0.010790 -0.013554 -0.062179
8.85614 4.97271 1.04073 0.057573 -0.076633 0.026842
3.53221 5.72960 5.69048 -0.038017 -0.050003 -0.077624
0.95560 3.80586 3.65385 -0.017045 -0.052688 -0.010756
-----------------------------------------------------------------------------------
total drift: 0.030551 -0.020031 -0.005971
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.3545080306 eV
energy without entropy= -629.2994367869 energy(sigma->0) = -629.33615095
d Force = 0.1164783E-01[ 0.350E-03, 0.229E-01] d Energy = 0.1179904E-01-0.151E-03
d Force = 0.8453960E-01[ 0.849E-01, 0.842E-01] d Ewald = 0.8442746E-01 0.112E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) :-0.1946520E-01 (-0.1311971E+01)
number of electron 379.0000025 magnetization
augmentation part 18.6817952 magnetization
free energy = -0.629373978101E+03 energy without entropy= -0.629318903934E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 2) ---------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) :-0.2491072E-01 (-0.2881361E-01)
number of electron 379.0000025 magnetization
augmentation part 18.6844241 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8454
0.8454
free energy = -0.629398888822E+03 energy without entropy= -0.629343805054E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 3) ---------------------------------------
eigenvalue-minimisations : 4592
total energy-change (2. order) : 0.1907434E-02 (-0.5344600E-03)
number of electron 379.0000025 magnetization
augmentation part 18.6828902 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4400
1.0251 1.8549
free energy = -0.629396981388E+03 energy without entropy= -0.629341894697E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 4) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) : 0.7396445E-03 (-0.5161965E-03)
number of electron 379.0000025 magnetization
augmentation part 18.6812247 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2678
2.0596 0.9261 0.8176
free energy = -0.629396241743E+03 energy without entropy= -0.629341154128E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 5) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) :-0.1395853E-04 (-0.1053402E-03)
number of electron 379.0000025 magnetization
augmentation part 18.6817177 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2913
2.3444 0.8459 0.9875 0.9875
free energy = -0.629396255702E+03 energy without entropy= -0.629341167959E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 6) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.3935889E-05 (-0.4836911E-04)
number of electron 379.0000025 magnetization
augmentation part 18.6820009 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2627
2.3250 1.0257 1.0257 0.9685 0.9685
free energy = -0.629396251766E+03 energy without entropy= -0.629341163578E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 7) ---------------------------------------
eigenvalue-minimisations : 4160
total energy-change (2. order) : 0.6811017E-05 (-0.5676049E-05)
number of electron 379.0000025 magnetization
augmentation part 18.6820009 magnetization
free energy = -0.629396244955E+03 energy without entropy= -0.629341156787E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.9133 2 -84.8407 3 -86.8527 4 -86.0594 5 -86.4794
6 -86.3591 7 -86.3804 8 -86.3248 9 -86.4839 10 -86.7131
11 -87.0174 12 -86.4208 13 -86.5443 14 -85.8966 15 -86.6455
16 -86.4382 17 -86.1891 18 -86.7201 19 -86.0304 20 -86.7137
21 -85.8790 22 -87.0194 23 -86.6307 24 -86.6075 25 -86.3106
26 -73.1043 27 -73.3438 28 -72.8202 29 -72.7628 30 -72.5643
31 -72.4728 32 -72.9170 33 -72.7113 34 -73.1062 35 -72.8772
36 -72.5574 37 -72.5204 38 -72.5706 39 -72.9827 40 -72.4845
41 -72.7859 42 -72.1259 43 -72.6351 44 -72.5575 45 -72.6020
46 -72.5615 47 -73.0073 48 -73.0956 49 -72.2225 50 -72.6720
51 -72.9374 52 -72.6829 53 -72.5248 54 -72.6959 55 -73.0173
56 -73.0245 57 -49.9932 58 -50.2556 59 -50.0723 60 -49.9669
61 -50.6479 62 -49.9004 63 -50.1377 64 -64.8472 65 -65.0726
66 -64.8057 67 -64.7128 68 -64.8056 69 -65.3010 70 -64.6547
71 -64.6708 72 -29.9323 73 -35.6905 74 -36.0694 75 -35.7239
76 -35.6977 77 -36.0635 78 -35.5885 79 -34.4866 80 -34.5356
81 -34.1327 82 -34.4790 83 -33.9699 84 -34.4482 85 -34.3870
86 -34.3919 87 -34.4488 88 -34.3213 89 -34.2809 90 -33.6539
91 -34.2216 92 -34.1571 93 -35.4526 94 -35.5523
E-fermi : 4.1889 XC(G=0): -9.0566 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2751 2.00000
2 -18.0250 2.00000
3 -17.8858 2.00000
4 -17.7663 2.00000
5 -17.6382 2.00000
6 -17.6266 2.00000
7 -17.5735 2.00000
8 -17.4309 2.00000
9 -17.3897 2.00000
10 -17.2070 2.00000
11 -17.1664 2.00000
12 -17.1139 2.00000
13 -17.0865 2.00000
14 -16.8876 2.00000
15 -16.8592 2.00000
16 -16.8241 2.00000
17 -16.8066 2.00000
18 -16.7384 2.00000
19 -16.7116 2.00000
20 -16.6431 2.00000
21 -16.6306 2.00000
22 -16.5377 2.00000
23 -16.5015 2.00000
24 -16.4032 2.00000
25 -16.3923 2.00000
26 -16.3374 2.00000
27 -16.2519 2.00000
28 -16.2368 2.00000
29 -16.2069 2.00000
30 -16.1453 2.00000
31 -15.8335 2.00000
32 -13.9890 2.00000
33 -13.5145 2.00000
34 -13.2940 2.00000
35 -13.0139 2.00000
36 -12.9957 2.00000
37 -12.8790 2.00000
38 -12.7221 2.00000
39 -12.6237 2.00000
40 -10.0594 2.00000
41 -10.0018 2.00000
42 -9.6003 2.00000
43 -9.5078 2.00000
44 -9.2983 2.00000
45 -9.1790 2.00000
46 -8.3717 2.00000
47 -7.6622 2.00000
48 -7.2220 2.00000
49 -6.9998 2.00000
50 -6.9237 2.00000
51 -6.8081 2.00000
52 -6.6780 2.00000
53 -6.6096 2.00000
54 -6.5319 2.00000
55 -6.4040 2.00000
56 -6.2081 2.00000
57 -6.1638 2.00000
58 -5.9602 2.00000
59 -5.7966 2.00000
60 -5.6010 2.00000
61 -5.4454 2.00000
62 -5.3287 2.00000
63 -5.2777 2.00000
64 -5.0842 2.00000
65 -4.8809 2.00000
66 -4.8673 2.00000
67 -4.8040 2.00000
68 -4.6943 2.00000
69 -4.5924 2.00000
70 -4.5522 2.00000
71 -4.4475 2.00000
72 -4.3905 2.00000
73 -4.3516 2.00000
74 -4.2613 2.00000
75 -4.1285 2.00000
76 -4.0884 2.00000
77 -4.0114 2.00000
78 -3.9823 2.00000
79 -3.8968 2.00000
80 -3.8194 2.00000
81 -3.7642 2.00000
82 -3.7014 2.00000
83 -3.6109 2.00000
84 -3.5841 2.00000
85 -3.5424 2.00000
86 -3.4835 2.00000
87 -3.3863 2.00000
88 -3.3531 2.00000
89 -3.2972 2.00000
90 -3.2584 2.00000
91 -3.2066 2.00000
92 -3.1115 2.00000
93 -3.0780 2.00000
94 -3.0076 2.00000
95 -2.9037 2.00000
96 -2.8683 2.00000
97 -2.7988 2.00000
98 -2.7273 2.00000
99 -2.6933 2.00000
100 -2.6717 2.00000
101 -2.6116 2.00000
102 -2.5785 2.00000
103 -2.5136 2.00000
104 -2.4021 2.00000
105 -2.3195 2.00000
106 -2.2575 2.00000
107 -2.2354 2.00000
108 -2.1695 2.00000
109 -2.1163 2.00000
110 -2.0926 2.00000
111 -1.9981 2.00000
112 -1.9057 2.00000
113 -1.8731 2.00000
114 -1.8468 2.00000
115 -1.7451 2.00000
116 -1.6846 2.00000
117 -1.6569 2.00000
118 -1.6504 2.00000
119 -1.6280 2.00000
120 -1.5434 2.00000
121 -1.5161 2.00000
122 -1.4486 2.00000
123 -1.3929 2.00000
124 -1.3695 2.00000
125 -1.3107 2.00000
126 -1.2610 2.00000
127 -1.2349 2.00000
128 -1.1470 2.00000
129 -1.1215 2.00000
130 -1.0669 2.00000
131 -1.0200 2.00000
132 -0.9909 2.00000
133 -0.9666 2.00000
134 -0.8895 2.00000
135 -0.8532 2.00000
136 -0.8096 2.00000
137 -0.7917 2.00000
138 -0.7527 2.00000
139 -0.7291 2.00000
140 -0.6350 2.00000
141 -0.5915 2.00000
142 -0.5487 2.00000
143 -0.5280 2.00000
144 -0.5140 2.00000
145 -0.4777 2.00000
146 -0.4257 2.00000
147 -0.4032 2.00000
148 -0.3716 2.00000
149 -0.3654 2.00000
150 -0.3001 2.00000
151 -0.2848 2.00000
152 -0.2089 2.00000
153 -0.1418 2.00000
154 -0.1114 2.00000
155 -0.0852 2.00000
156 -0.0557 2.00000
157 -0.0101 2.00000
158 0.0186 2.00000
159 0.0544 2.00000
160 0.1682 2.00000
161 0.1709 2.00000
162 0.1918 2.00000
163 0.2836 2.00000
164 0.3005 2.00000
165 0.3697 2.00000
166 0.4378 2.00000
167 0.4721 2.00000
168 0.4945 2.00000
169 0.5469 2.00000
170 0.6274 2.00000
171 0.6725 2.00000
172 0.7282 2.00000
173 0.7804 2.00000
174 0.8071 2.00000
175 0.9028 2.00000
176 0.9083 2.00000
177 1.0505 2.00000
178 1.1551 2.00000
179 1.2782 2.00000
180 1.3459 2.00000
181 1.5729 2.00000
182 1.5934 2.00000
183 1.7515 2.00000
184 1.7884 2.00000
185 1.8984 2.00000
186 2.3429 2.00000
187 2.5953 2.00000
188 3.0339 2.00000
189 3.5311 2.00003
190 4.1944 0.95319
191 5.3676 -0.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4195.31113 -4047.24946 -3657.72740 459.48838 -283.29527 284.18189
Hartree 2664.03072 2588.26682 2856.46337 45.19067 -208.36866 106.81111
E(xc) -1642.23175 -1641.38299 -1641.78502 0.53361 -0.26358 0.68436
Local -3748.81869 -3748.12020 -4413.25418 -461.55598 490.52319 -367.46261
n-local -107.40950 -102.76942 -97.33437 15.03370 0.27096 -1.95532
augment 91.46177 88.50250 86.43293 -3.80094 -0.61529 -0.93076
Kinetic 6466.01277 6390.53055 6391.00642 -64.79271 0.68453 -29.63113
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 5.1118472 5.1554539 1.1794253 -9.9032715 -1.0641272 -8.3024499
in kB 7.8092139 7.8758306 1.8017722 -15.1289276 -1.6256349 -12.6834010
external PRESSURE = 5.8289389 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.242E+02 -.725E+02 0.125E+03 -.189E+02 0.877E+02 -.132E+03 -.524E+01 -.152E+02 0.739E+01 0.295E-02 0.200E-02 0.815E-03
-.117E+03 -.144E+01 -.663E+02 0.119E+03 0.117E+02 0.827E+02 -.120E+01 -.102E+02 -.163E+02 -.123E-02 -.141E-02 -.381E-03
-.278E+02 -.131E+02 -.453E+02 0.318E+02 0.157E+02 0.423E+02 -.397E+01 -.251E+01 0.286E+01 0.252E-02 0.345E-02 -.216E-02
-.709E+02 -.866E+02 -.524E+02 0.708E+02 0.828E+02 0.611E+02 0.203E+00 0.378E+01 -.868E+01 -.863E-03 0.208E-02 0.663E-02
0.253E+02 -.108E+02 0.185E+02 -.222E+02 0.700E+01 -.175E+02 -.320E+01 0.392E+01 -.986E+00 0.280E-02 0.277E-02 -.125E-02
-.193E+01 -.436E+02 -.683E+02 0.169E+02 0.297E+02 0.759E+02 -.150E+02 0.139E+02 -.781E+01 -.563E-03 0.449E-02 0.571E-02
0.861E+01 -.404E+02 0.645E+01 -.846E+01 0.431E+02 -.686E+01 -.754E-01 -.274E+01 0.552E+00 -.915E-03 0.207E-02 0.337E-03
-.254E+02 -.366E+02 0.959E+00 0.280E+02 0.428E+02 -.165E+01 -.261E+01 -.620E+01 0.644E+00 -.206E-03 -.351E-03 0.615E-03
0.168E+02 0.635E+02 0.318E+02 -.168E+02 -.694E+02 -.355E+02 -.295E-01 0.597E+01 0.368E+01 -.129E-03 -.447E-03 -.712E-03
-.618E+02 0.260E+02 0.236E+02 0.675E+02 -.280E+02 -.269E+02 -.572E+01 0.212E+01 0.334E+01 0.207E-03 -.122E-02 -.274E-03
0.173E+02 0.144E+02 -.460E+02 -.202E+02 -.163E+02 0.521E+02 0.292E+01 0.201E+01 -.615E+01 0.457E-03 0.856E-03 -.408E-03
-.128E+02 -.602E+02 0.361E+02 0.129E+02 0.649E+02 -.411E+02 -.109E+00 -.467E+01 0.508E+01 -.328E-03 0.113E-02 0.506E-03
0.383E+02 -.353E+02 0.731E+01 -.428E+02 0.406E+02 -.654E+01 0.446E+01 -.539E+01 -.769E+00 -.261E-03 0.139E-02 -.459E-03
-.949E+01 0.195E+02 0.394E+02 0.104E+02 -.212E+02 -.444E+02 -.935E+00 0.159E+01 0.500E+01 -.212E-03 -.213E-03 0.462E-03
0.593E+01 -.428E+02 -.214E+02 -.556E+01 0.462E+02 0.252E+02 -.368E+00 -.347E+01 -.379E+01 -.308E-03 0.825E-03 -.417E-03
0.195E+02 -.187E+02 0.263E+02 -.218E+02 0.214E+02 -.302E+02 0.231E+01 -.276E+01 0.409E+01 0.701E-03 0.260E-03 0.511E-03
0.312E+02 -.108E+02 0.164E+02 -.355E+02 0.136E+02 -.183E+02 0.433E+01 -.276E+01 0.189E+01 0.418E-04 0.612E-03 -.180E-03
0.748E+01 -.277E+02 0.488E+01 -.559E+01 0.330E+02 -.432E+01 -.188E+01 -.543E+01 -.660E+00 -.380E-03 -.700E-03 -.366E-04
-.148E+02 -.815E+01 -.356E+02 0.169E+02 0.917E+01 0.406E+02 -.202E+01 -.108E+01 -.499E+01 0.260E-04 -.278E-04 -.602E-03
-.356E+02 0.260E+02 -.103E+02 0.400E+02 -.286E+02 0.123E+02 -.431E+01 0.258E+01 -.203E+01 0.254E-03 -.108E-04 0.116E-03
-.290E+02 -.204E+02 -.114E+02 0.334E+02 0.235E+02 0.128E+02 -.433E+01 -.306E+01 -.143E+01 -.198E-03 0.479E-03 0.735E-03
-.368E+02 0.158E+02 0.803E+01 0.417E+02 -.175E+02 -.818E+01 -.499E+01 0.159E+01 0.104E+00 -.544E-04 -.987E-04 -.404E-03
0.278E+02 -.114E+02 -.395E+02 -.310E+02 0.122E+02 0.441E+02 0.317E+01 -.724E+00 -.456E+01 0.565E-03 0.744E-03 0.947E-04
0.115E+02 0.331E+02 -.185E+02 -.133E+02 -.375E+02 0.214E+02 0.178E+01 0.441E+01 -.286E+01 -.125E-03 -.507E-03 0.225E-03
0.465E+02 -.137E+02 0.361E+02 -.507E+02 0.141E+02 -.390E+02 0.433E+01 -.366E+00 0.283E+01 -.345E-03 -.145E-03 -.865E-04
0.214E+01 -.451E+02 0.173E+02 -.455E+01 0.498E+02 -.192E+02 0.237E+01 -.472E+01 0.178E+01 0.279E-03 0.441E-03 -.639E-03
0.185E+02 0.365E+02 0.295E+02 -.211E+02 -.398E+02 -.329E+02 0.262E+01 0.321E+01 0.341E+01 -.220E-03 0.848E-05 0.262E-03
0.195E+02 -.536E+02 -.519E+02 -.206E+02 0.586E+02 0.566E+02 0.112E+01 -.504E+01 -.479E+01 -.142E-03 -.820E-03 -.176E-03
0.304E+02 0.305E+02 0.548E+02 -.327E+02 -.345E+02 -.590E+02 0.231E+01 0.402E+01 0.414E+01 -.165E-03 0.293E-03 -.149E-03
-----------------------------------------------------------------------------------------------
0.408E+02 -.999E+02 -.272E+02 -.412E-12 -.462E-12 -.568E-13 -.408E+02 0.999E+02 0.272E+02 0.158E-01 0.176E-01 0.530E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.12074 6.43875 8.57201 0.041541 0.022137 -0.064591
7.98252 5.46959 8.31145 -0.075887 0.000453 0.059580
3.54318 4.52148 0.00503 0.135169 0.141143 0.026857
2.11840 8.21595 2.68560 -0.042711 0.028114 -0.056960
6.89160 8.39237 0.27803 -0.027636 -0.046629 -0.146350
6.25064 5.46332 6.80802 0.120922 0.090091 0.069560
2.16114 1.22399 5.09982 0.069998 -0.025365 -0.091499
5.31479 4.59976 2.70981 0.087827 0.051485 0.240626
5.45880 1.09536 9.42859 -0.029555 -0.026726 0.010084
0.15386 4.93068 5.45926 -0.074720 -0.014018 0.027235
4.39821 0.09391 6.90538 0.005153 0.016328 -0.004669
2.26203 2.44227 9.78358 -0.109169 0.169184 0.065119
10.04543 1.12033 8.94427 0.000220 -0.042997 -0.051462
8.59522 8.88886 4.22493 -0.032908 -0.132677 -0.043106
6.02644 1.71613 2.13350 -0.120908 0.038448 -0.144016
9.95693 7.08598 0.70651 0.033362 -0.000741 -0.004893
8.79630 3.45886 7.43498 -0.018742 -0.008785 -0.024729
6.17805 2.53194 7.00993 0.009614 -0.027602 -0.005604
1.40802 2.04893 2.32383 -0.052160 -0.132729 -0.019078
5.87933 8.21222 5.46687 -0.049019 0.050841 0.039534
0.25573 9.49614 6.50134 0.015082 0.070990 0.053154
5.04009 8.97888 2.61129 -0.046143 0.024358 0.075476
0.29218 6.93280 7.80363 0.029637 0.083026 -0.076272
8.29226 5.94416 3.19633 -0.116594 -0.073450 0.073795
9.23809 1.26563 1.80623 -0.005241 -0.067943 -0.053447
5.99214 7.46539 9.41638 -0.073074 -0.124587 -0.052722
3.76692 5.91949 9.30558 0.180827 -0.130258 -0.128247
4.71346 4.61081 1.15015 0.066691 -0.012307 -0.116097
2.04494 1.01332 3.46966 -0.038648 -0.000016 -0.068276
2.33516 1.58779 1.02466 0.066970 0.029086 0.059078
3.68288 3.12060 9.21547 0.122940 -0.099449 0.059415
5.59147 3.98054 6.55564 -0.053420 -0.028960 0.004161
6.06619 8.15193 1.66964 -0.038780 0.068632 0.106236
6.18696 6.61514 5.63374 0.056891 -0.001306 -0.129349
4.21645 0.45490 8.50589 0.012700 -0.026741 -0.033114
5.12718 1.64783 0.75607 -0.008741 0.012208 0.129450
8.12747 7.54981 3.42656 0.157310 -0.003622 0.019120
6.14608 2.35946 8.62475 -0.029550 -0.027221 0.066126
5.35444 1.31432 6.32129 0.099491 -0.081823 0.034147
0.50562 6.64540 9.41800 0.016810 -0.096612 -0.101974
1.48723 1.45536 8.74626 -0.024170 0.001894 -0.072602
8.81762 6.85124 7.64985 -0.008454 0.110788 -0.083849
1.02696 7.93372 1.45753 -0.002882 0.007711 -0.008889
7.74645 2.45288 6.59567 -0.060572 -0.031028 -0.037240
9.31911 2.57196 8.72706 -0.101953 0.103658 -0.019421
6.82396 5.29225 2.81641 -0.089132 -0.065241 0.084222
4.95315 8.33748 4.11827 -0.087845 0.049875 0.016087
5.01261 8.70600 6.80956 0.069520 0.052366 -0.072620
9.83959 8.55557 5.25659 -0.023493 0.040385 -0.018613
3.52725 8.86199 1.98466 -0.014700 -0.048346 -0.004033
5.74050 0.27756 2.85376 0.014156 0.157798 0.031118
0.83199 5.83014 6.67798 0.014598 0.017469 -0.102793
9.95362 3.54632 6.27259 0.104290 -0.076402 0.066096
8.96803 5.38918 4.62494 -0.006461 0.001557 -0.198067
2.80438 2.72744 5.30323 0.057605 -0.032358 0.112649
9.71669 0.63701 0.33201 -0.011665 0.023418 0.045908
6.77467 10.00154 9.55525 0.041001 -0.055784 0.123059
9.29145 0.09899 3.20964 0.044431 0.013507 -0.010199
1.72109 4.14388 0.11929 0.045341 -0.000325 0.025875
9.29235 10.02517 7.84569 -0.064330 -0.046791 -0.040199
4.02388 5.53803 3.68592 -0.190107 0.008905 0.083976
7.22635 9.41060 5.30939 -0.062769 -0.019279 -0.000427
9.39872 5.63148 1.73473 0.032733 0.022944 -0.000281
8.59590 8.12333 0.42002 -0.089435 0.072621 0.046240
3.17107 0.00650 5.74166 -0.012789 0.038946 0.016940
1.35488 4.49815 4.32518 -0.005335 0.059403 0.091659
1.21969 8.35384 7.37711 -0.022501 0.010170 0.037819
5.44977 2.94176 3.16733 -0.013992 0.019398 -0.070179
7.69129 2.02634 1.64094 0.036693 -0.016951 0.049282
0.70821 0.88648 5.87858 -0.024761 0.070538 0.019711
3.70399 4.99421 5.01059 -0.037334 -0.011974 -0.162796
2.60679 4.03078 4.90946 0.071179 0.049947 0.142050
8.98772 9.07480 0.31311 0.060110 -0.039736 -0.044105
3.17072 9.29062 5.20957 -0.004946 0.075693 0.018638
2.04903 8.02584 6.87278 -0.020450 0.039031 0.045458
5.02648 2.65155 4.05151 0.011102 0.084946 -0.030080
7.70149 2.72331 0.88172 -0.059978 -0.032107 0.063050
0.04264 1.65560 5.99609 -0.000998 -0.053774 -0.006142
6.96128 9.67593 8.52175 -0.051653 -0.054454 0.030758
9.35830 0.85787 4.02089 0.001941 -0.040486 0.033294
1.27482 4.68921 9.43376 0.068816 -0.003287 0.219451
8.41988 0.40504 7.46693 0.002694 0.050558 -0.007120
4.38271 6.56075 3.80390 0.019284 -0.098192 -0.101723
7.62419 9.62072 6.30041 0.030533 -0.061055 0.044279
0.11132 5.10100 2.12910 0.102857 -0.028641 0.002163
7.63803 0.44934 9.83690 0.001444 0.034719 -0.024008
0.18427 9.91954 3.16698 -0.007370 -0.041256 -0.046566
1.11398 4.27845 1.00772 0.001009 0.064022 0.050632
8.95070 9.16020 8.41990 -0.025879 -0.004981 0.010226
3.10781 5.61337 3.05487 0.055119 0.006193 -0.071594
6.75219 0.16901 4.95388 -0.033592 0.012092 -0.050266
8.86448 4.96523 1.03758 0.046718 -0.086445 0.017695
3.52842 5.73529 5.69086 -0.054118 0.020676 -0.033328
0.96013 3.79852 3.65884 -0.005056 -0.036295 -0.013493
-----------------------------------------------------------------------------------
total drift: 0.008929 -0.026635 -0.009201
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.3962449551 eV
energy without entropy= -629.3411567873 energy(sigma->0) = -629.37788223
d Force = 0.4156122E-01[ 0.264E-01, 0.567E-01] d Energy = 0.4173692E-01-0.176E-03
d Force =-0.2655001E+00[-0.207E+00,-0.324E+00] d Ewald =-0.2656360E+00 0.136E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.041737 1 .order -0.041561 -0.056701 -0.026422
(g-gl).g = 0.128E+00 g.g = 0.117E+00 gl.gl = 0.147E+00
g(Force) = 0.117E+00 g(Stress)= 0.000E+00 ortho = 0.105E-02
gamma = 0.87096
trial = 0.48119
opt step = 0.87605 (harmonic = 0.90108) maximal distance =0.03950111
next E = -629.407183 (d E = -0.05267)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.3618835E-02 (-0.8834820E+00)
number of electron 379.0000008 magnetization
augmentation part 18.6800723 magnetization
free energy = -0.629392632931E+03 energy without entropy= -0.629337543207E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 2) ---------------------------------------
eigenvalue-minimisations : 4456
total energy-change (2. order) :-0.1681048E-01 (-0.1944117E-01)
number of electron 379.0000008 magnetization
augmentation part 18.6820033 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8485
0.8485
free energy = -0.629409443408E+03 energy without entropy= -0.629354346837E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 3) ---------------------------------------
eigenvalue-minimisations : 4592
total energy-change (2. order) : 0.1277225E-02 (-0.3613769E-03)
number of electron 379.0000008 magnetization
augmentation part 18.6809145 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4410
1.0242 1.8578
free energy = -0.629408166183E+03 energy without entropy= -0.629353067560E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 4) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) : 0.4949579E-03 (-0.3429941E-03)
number of electron 379.0000008 magnetization
augmentation part 18.6796824 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2711
2.0691 0.9202 0.8238
free energy = -0.629407671225E+03 energy without entropy= -0.629352572128E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 5) ---------------------------------------
eigenvalue-minimisations : 4496
total energy-change (2. order) :-0.1018641E-04 (-0.7071383E-04)
number of electron 379.0000008 magnetization
augmentation part 18.6800449 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2912
2.3482 0.9863 0.9863 0.8440
free energy = -0.629407681411E+03 energy without entropy= -0.629352582242E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 6) ---------------------------------------
eigenvalue-minimisations : 4496
total energy-change (2. order) : 0.2755867E-05 (-0.3235164E-04)
number of electron 379.0000008 magnetization
augmentation part 18.6802792 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2633
2.3349 1.0261 1.0261 0.9648 0.9648
free energy = -0.629407678656E+03 energy without entropy= -0.629352579126E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 7) ---------------------------------------
eigenvalue-minimisations : 3496
total energy-change (2. order) : 0.4905651E-05 (-0.3643789E-05)
number of electron 379.0000008 magnetization
augmentation part 18.6802792 magnetization
free energy = -0.629407673750E+03 energy without entropy= -0.629352574207E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.9213 2 -84.8478 3 -86.8388 4 -86.0599 5 -86.4634
6 -86.3716 7 -86.3633 8 -86.3457 9 -86.4865 10 -86.7197
11 -87.0035 12 -86.4219 13 -86.5254 14 -85.8783 15 -86.6470
16 -86.4469 17 -86.1957 18 -86.7199 19 -86.0264 20 -86.7100
21 -85.8682 22 -87.0128 23 -86.6390 24 -86.6314 25 -86.3031
26 -73.0728 27 -73.3534 28 -72.8500 29 -72.7536 30 -72.5772
31 -72.4743 32 -72.9443 33 -72.7116 34 -73.1186 35 -72.8542
36 -72.5646 37 -72.5125 38 -72.5816 39 -72.9647 40 -72.4937
41 -72.7696 42 -72.1341 43 -72.6341 44 -72.5620 45 -72.5996
46 -72.5738 47 -73.0020 48 -73.0765 49 -72.2120 50 -72.6762
51 -72.9235 52 -72.6849 53 -72.5449 54 -72.7034 55 -73.0131
56 -73.0136 57 -49.9843 58 -50.2502 59 -50.0547 60 -49.9575
61 -50.6691 62 -49.8884 63 -50.1566 64 -64.8379 65 -65.0596
66 -64.8256 67 -64.6994 68 -64.8225 69 -65.3054 70 -64.6544
71 -64.6799 72 -29.9445 73 -35.6673 74 -36.0400 75 -35.6878
76 -35.7163 77 -36.0461 78 -35.5545 79 -34.4762 80 -34.5378
81 -34.1521 82 -34.4551 83 -33.9666 84 -34.4391 85 -34.4019
86 -34.3839 87 -34.4481 88 -34.3029 89 -34.2613 90 -33.6506
91 -34.2142 92 -34.1792 93 -35.4705 94 -35.5570
E-fermi : 4.1991 XC(G=0): -9.0566 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2706 2.00000
2 -18.0228 2.00000
3 -17.8974 2.00000
4 -17.7672 2.00000
5 -17.6389 2.00000
6 -17.6220 2.00000
7 -17.5700 2.00000
8 -17.4348 2.00000
9 -17.3787 2.00000
10 -17.2048 2.00000
11 -17.1698 2.00000
12 -17.1124 2.00000
13 -17.0866 2.00000
14 -16.8859 2.00000
15 -16.8573 2.00000
16 -16.8307 2.00000
17 -16.8039 2.00000
18 -16.7406 2.00000
19 -16.7110 2.00000
20 -16.6408 2.00000
21 -16.6290 2.00000
22 -16.5351 2.00000
23 -16.5001 2.00000
24 -16.4087 2.00000
25 -16.3925 2.00000
26 -16.3435 2.00000
27 -16.2578 2.00000
28 -16.2421 2.00000
29 -16.2046 2.00000
30 -16.1520 2.00000
31 -15.8413 2.00000
32 -13.9937 2.00000
33 -13.5035 2.00000
34 -13.2999 2.00000
35 -13.0211 2.00000
36 -12.9905 2.00000
37 -12.8558 2.00000
38 -12.7439 2.00000
39 -12.6088 2.00000
40 -10.0538 2.00000
41 -9.9881 2.00000
42 -9.6099 2.00000
43 -9.4983 2.00000
44 -9.2936 2.00000
45 -9.1762 2.00000
46 -8.3704 2.00000
47 -7.6612 2.00000
48 -7.2217 2.00000
49 -6.9964 2.00000
50 -6.9287 2.00000
51 -6.8093 2.00000
52 -6.6723 2.00000
53 -6.6092 2.00000
54 -6.5337 2.00000
55 -6.4033 2.00000
56 -6.2032 2.00000
57 -6.1637 2.00000
58 -5.9600 2.00000
59 -5.7932 2.00000
60 -5.6000 2.00000
61 -5.4475 2.00000
62 -5.3309 2.00000
63 -5.2760 2.00000
64 -5.0807 2.00000
65 -4.8797 2.00000
66 -4.8666 2.00000
67 -4.8010 2.00000
68 -4.6886 2.00000
69 -4.5925 2.00000
70 -4.5534 2.00000
71 -4.4483 2.00000
72 -4.3870 2.00000
73 -4.3519 2.00000
74 -4.2613 2.00000
75 -4.1251 2.00000
76 -4.0916 2.00000
77 -4.0119 2.00000
78 -3.9840 2.00000
79 -3.8917 2.00000
80 -3.8168 2.00000
81 -3.7636 2.00000
82 -3.7020 2.00000
83 -3.6120 2.00000
84 -3.5783 2.00000
85 -3.5359 2.00000
86 -3.4858 2.00000
87 -3.3853 2.00000
88 -3.3475 2.00000
89 -3.2907 2.00000
90 -3.2636 2.00000
91 -3.2048 2.00000
92 -3.1148 2.00000
93 -3.0850 2.00000
94 -2.9997 2.00000
95 -2.9059 2.00000
96 -2.8689 2.00000
97 -2.7964 2.00000
98 -2.7330 2.00000
99 -2.6908 2.00000
100 -2.6735 2.00000
101 -2.6112 2.00000
102 -2.5777 2.00000
103 -2.5157 2.00000
104 -2.3991 2.00000
105 -2.3223 2.00000
106 -2.2561 2.00000
107 -2.2334 2.00000
108 -2.1709 2.00000
109 -2.1128 2.00000
110 -2.0916 2.00000
111 -1.9956 2.00000
112 -1.9086 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4198.83283 -4044.84210 -3656.48262 459.28922 -289.56595 282.59311
Hartree 2661.98759 2590.84098 2856.11796 46.90526 -211.13763 106.33860
E(xc) -1642.22343 -1641.37845 -1641.78205 0.53424 -0.26045 0.69096
Local -3743.37372 -3753.39513 -4414.07061 -463.60700 499.16464 -365.53574
n-local -107.34020 -102.53728 -97.04319 14.86531 0.04189 -2.10629
augment 91.46328 88.50254 86.40808 -3.77506 -0.59039 -0.90771
Kinetic 6466.14114 6390.48088 6390.66026 -64.25851 1.03744 -29.50533
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 5.1994834 5.0491123 1.1854868 -10.0465379 -1.3104452 -8.4324086
in kB 7.9430932 7.7133758 1.8110322 -15.3477912 -2.0019274 -12.8819349
external PRESSURE = 5.8225004 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.110E+02 -.271E+02 0.231E+02 -.158E+02 0.241E+02 -.262E+02 0.492E+01 0.294E+01 0.308E+01 -.701E-03 -.250E-03 -.195E-02
0.641E+02 -.626E+02 -.428E+02 -.644E+02 0.615E+02 0.433E+02 0.357E+00 0.112E+01 -.301E+00 0.497E-02 0.373E-02 0.140E-02
0.453E+01 0.265E+02 -.265E+01 -.196E+01 -.272E+02 0.143E+01 -.268E+01 0.655E+00 0.113E+01 -.298E-03 0.136E-02 -.250E-04
0.356E+02 -.409E+02 0.757E+02 -.335E+02 0.418E+02 -.798E+02 -.226E+01 -.784E+00 0.417E+01 -.187E-02 -.248E-03 -.402E-03
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-.151E+02 0.500E+02 -.693E+01 0.121E+02 -.589E+02 0.800E+01 0.298E+01 0.903E+01 -.103E+01 -.333E-02 -.566E-02 0.126E-02
0.474E+02 0.582E+02 0.530E+01 -.495E+02 -.537E+02 -.146E+01 0.206E+01 -.456E+01 -.389E+01 -.330E-03 0.535E-02 -.286E-03
0.243E+02 -.728E+02 0.125E+03 -.191E+02 0.882E+02 -.133E+03 -.523E+01 -.154E+02 0.763E+01 0.262E-02 0.203E-02 0.693E-03
-.117E+03 -.103E+01 -.666E+02 0.118E+03 0.112E+02 0.829E+02 -.114E+01 -.103E+02 -.163E+02 -.112E-02 -.162E-02 -.360E-03
-.272E+02 -.140E+02 -.456E+02 0.312E+02 0.167E+02 0.428E+02 -.399E+01 -.264E+01 0.281E+01 0.243E-02 0.349E-02 -.184E-02
-.710E+02 -.863E+02 -.521E+02 0.708E+02 0.825E+02 0.608E+02 0.167E+00 0.384E+01 -.873E+01 -.791E-03 0.233E-02 0.587E-02
0.257E+02 -.107E+02 0.183E+02 -.226E+02 0.699E+01 -.171E+02 -.334E+01 0.389E+01 -.119E+01 0.258E-02 0.263E-02 -.929E-03
-.210E+01 -.431E+02 -.679E+02 0.172E+02 0.290E+02 0.756E+02 -.152E+02 0.140E+02 -.794E+01 -.511E-03 0.393E-02 0.484E-02
0.799E+01 -.403E+02 0.493E+01 -.773E+01 0.430E+02 -.539E+01 0.376E-02 -.275E+01 0.591E+00 -.806E-03 0.198E-02 0.268E-03
-.254E+02 -.365E+02 0.122E+01 0.280E+02 0.426E+02 -.192E+01 -.260E+01 -.618E+01 0.666E+00 -.177E-03 -.354E-03 0.532E-03
0.168E+02 0.633E+02 0.318E+02 -.168E+02 -.691E+02 -.354E+02 -.323E-01 0.593E+01 0.367E+01 -.109E-03 -.437E-03 -.633E-03
-.617E+02 0.259E+02 0.232E+02 0.673E+02 -.279E+02 -.264E+02 -.569E+01 0.210E+01 0.329E+01 0.163E-03 -.117E-02 -.232E-03
0.173E+02 0.145E+02 -.461E+02 -.203E+02 -.164E+02 0.522E+02 0.292E+01 0.204E+01 -.616E+01 0.440E-03 0.871E-03 -.411E-03
-.128E+02 -.600E+02 0.359E+02 0.128E+02 0.646E+02 -.408E+02 -.876E-01 -.464E+01 0.503E+01 -.294E-03 0.110E-02 0.470E-03
0.383E+02 -.348E+02 0.761E+01 -.426E+02 0.400E+02 -.689E+01 0.442E+01 -.531E+01 -.739E+00 -.225E-03 0.129E-02 -.366E-03
-.950E+01 0.196E+02 0.394E+02 0.104E+02 -.213E+02 -.444E+02 -.930E+00 0.160E+01 0.500E+01 -.197E-03 -.243E-03 0.426E-03
0.586E+01 -.427E+02 -.215E+02 -.548E+01 0.461E+02 0.254E+02 -.364E+00 -.346E+01 -.381E+01 -.283E-03 0.734E-03 -.400E-03
0.198E+02 -.189E+02 0.263E+02 -.221E+02 0.218E+02 -.303E+02 0.236E+01 -.280E+01 0.411E+01 0.671E-03 0.275E-03 0.448E-03
0.311E+02 -.107E+02 0.165E+02 -.354E+02 0.135E+02 -.183E+02 0.432E+01 -.274E+01 0.190E+01 0.258E-04 0.580E-03 -.144E-03
0.760E+01 -.277E+02 0.500E+01 -.572E+01 0.330E+02 -.445E+01 -.186E+01 -.541E+01 -.656E+00 -.326E-03 -.714E-03 -.427E-04
-.149E+02 -.804E+01 -.357E+02 0.169E+02 0.905E+01 0.407E+02 -.203E+01 -.106E+01 -.499E+01 0.120E-04 -.614E-04 -.513E-03
-.356E+02 0.259E+02 -.104E+02 0.400E+02 -.285E+02 0.125E+02 -.429E+01 0.258E+01 -.208E+01 0.201E-03 -.597E-05 0.876E-04
-.291E+02 -.204E+02 -.113E+02 0.334E+02 0.235E+02 0.127E+02 -.433E+01 -.306E+01 -.143E+01 -.167E-03 0.415E-03 0.640E-03
-.369E+02 0.158E+02 0.804E+01 0.419E+02 -.175E+02 -.820E+01 -.498E+01 0.159E+01 0.117E+00 -.622E-04 -.117E-03 -.376E-03
0.274E+02 -.118E+02 -.397E+02 -.306E+02 0.126E+02 0.444E+02 0.313E+01 -.770E+00 -.458E+01 0.529E-03 0.724E-03 0.742E-04
0.115E+02 0.332E+02 -.184E+02 -.133E+02 -.375E+02 0.212E+02 0.178E+01 0.442E+01 -.282E+01 -.112E-03 -.512E-03 0.220E-03
0.462E+02 -.138E+02 0.361E+02 -.504E+02 0.142E+02 -.389E+02 0.432E+01 -.398E+00 0.279E+01 -.297E-03 -.163E-03 -.538E-04
0.205E+01 -.451E+02 0.173E+02 -.448E+01 0.499E+02 -.191E+02 0.237E+01 -.473E+01 0.180E+01 0.216E-03 0.398E-03 -.573E-03
0.183E+02 0.366E+02 0.293E+02 -.209E+02 -.399E+02 -.327E+02 0.261E+01 0.324E+01 0.341E+01 -.206E-03 0.238E-04 0.224E-03
0.196E+02 -.538E+02 -.516E+02 -.208E+02 0.590E+02 0.564E+02 0.115E+01 -.509E+01 -.479E+01 -.140E-03 -.725E-03 -.113E-03
0.303E+02 0.306E+02 0.546E+02 -.326E+02 -.347E+02 -.587E+02 0.229E+01 0.403E+01 0.410E+01 -.115E-03 0.373E-03 -.102E-03
-----------------------------------------------------------------------------------------------
0.414E+02 -.100E+03 -.271E+02 0.149E-12 -.107E-12 0.206E-12 -.414E+02 0.100E+03 0.271E+02 0.149E-01 0.162E-01 0.342E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.12116 6.43962 8.56097 0.189924 0.208628 0.095710
7.98327 5.47095 8.31073 -0.112529 -0.001484 0.046246
3.55714 4.51989 0.00293 -0.019955 0.120686 0.034293
2.11559 8.21738 2.68290 -0.044500 0.026664 -0.050988
6.88790 8.39176 0.28164 0.012264 -0.041956 -0.168549
6.25016 5.46000 6.80292 0.203129 0.162850 0.090460
2.15890 1.22581 5.10093 0.126173 -0.082681 -0.156103
5.31434 4.60216 2.70716 0.080647 0.059086 0.273534
5.45840 1.09591 9.43106 -0.071254 -0.056221 -0.036856
0.15306 4.92691 5.45810 -0.061290 0.034379 0.032999
4.39728 0.09610 6.90509 0.060275 -0.021041 0.050278
2.26115 2.44458 9.78965 -0.143889 0.093866 -0.116436
10.04469 1.12296 8.94496 -0.062478 -0.089006 -0.048232
8.59441 8.88820 4.22405 -0.010868 -0.108250 -0.028030
6.02417 1.71981 2.13760 -0.066953 -0.119134 -0.200988
9.95567 7.08297 0.70374 0.043666 0.082161 -0.028779
8.79751 3.46012 7.43598 -0.028704 -0.010099 0.000633
6.17926 2.53382 7.01197 0.001448 -0.173399 -0.080696
1.40367 2.04733 2.32085 -0.062067 -0.106500 0.016691
5.87871 8.20890 5.46573 -0.048327 0.180139 0.081379
0.25324 9.49730 6.50052 0.028733 0.044984 0.072146
5.03817 8.98066 2.61344 -0.015114 0.047193 0.119907
0.29088 6.93197 7.80147 0.057146 0.144141 -0.128128
8.29389 5.94100 3.19189 -0.132656 0.034721 0.151400
9.23544 1.26366 1.80575 0.036231 -0.083380 -0.071791
5.98925 7.46504 9.42250 -0.209718 -0.297666 -0.204895
3.77476 5.91013 9.29707 0.160132 -0.059166 -0.160338
4.73106 4.61264 1.14098 0.074856 -0.012726 -0.023779
2.04554 1.01888 3.46883 -0.051581 -0.029948 -0.027648
2.33266 1.58366 1.02374 0.072046 0.015816 0.091814
3.68191 3.12107 9.21882 0.214579 -0.232765 -0.018846
5.59200 3.97898 6.55690 -0.114830 -0.018364 -0.029623
6.06764 8.15376 1.67617 -0.041755 0.069592 0.102764
6.18894 6.61406 5.63093 0.060916 -0.043402 -0.138119
4.21450 0.45583 8.50708 0.041472 -0.012448 -0.044427
5.12616 1.64596 0.75955 -0.005834 0.032121 0.106534
8.12915 7.55000 3.42819 0.158948 -0.208606 -0.046075
6.14486 2.35927 8.62400 -0.026744 -0.032971 0.159472
5.35729 1.31343 6.32159 0.123094 -0.032122 0.056632
0.50654 6.64296 9.41510 -0.003124 -0.098362 -0.092771
1.48270 1.45952 8.74521 0.112400 0.103553 0.012324
8.81527 6.85311 7.64776 0.028831 0.105237 -0.081908
1.02564 7.93376 1.45419 -0.014778 -0.011536 -0.023601
7.74731 2.45671 6.59563 -0.068876 -0.038052 -0.038147
9.31422 2.57268 8.73031 -0.107113 0.129854 -0.028000
6.82362 5.29301 2.81520 -0.076220 -0.056257 0.089289
4.94951 8.33908 4.12055 -0.096876 0.027787 0.005210
5.01313 8.70575 6.81104 0.066559 0.060981 -0.107882
9.83993 8.55549 5.25432 -0.017262 0.063403 0.014771
3.52736 8.86140 1.98621 -0.051246 -0.045481 -0.032495
5.73664 0.28014 2.86001 0.015157 0.199401 -0.000829
0.83202 5.83431 6.67013 -0.011089 0.016558 -0.063190
9.95764 3.54460 6.27634 0.114856 -0.074148 0.059249
8.96742 5.38024 4.62275 -0.046128 0.038846 -0.269917
2.80533 2.72448 5.30313 0.052198 0.177859 0.119199
9.71705 0.63589 0.33160 -0.033021 0.028977 0.073754
6.77147 9.99953 9.55618 0.046888 -0.030435 0.144325
9.29095 0.09703 3.20749 0.034753 -0.000040 0.006914
1.73144 4.14683 0.12001 0.051062 0.020286 0.202674
9.29116 10.02767 7.84700 -0.111715 -0.081038 -0.094643
4.01886 5.53643 3.68735 -0.175139 0.070898 0.047562
7.22594 9.41028 5.30811 -0.066643 -0.075556 0.000179
9.40170 5.62949 1.73021 0.002636 -0.002529 0.077541
8.59295 8.12121 0.41904 -0.036700 0.082812 0.048887
3.17032 0.01005 5.74331 -0.024573 -0.058181 -0.058221
1.35699 4.49848 4.32527 -0.085948 0.025690 0.085113
1.21846 8.35691 7.37686 0.022465 -0.075398 0.024024
5.45073 2.94465 3.16674 -0.053075 0.078392 -0.026108
7.69106 2.02447 1.64448 -0.028230 0.078965 -0.035911
0.70991 0.88655 5.88041 -0.209199 0.191250 0.041334
3.70428 4.99654 5.01656 -0.106799 -0.126025 -0.247255
2.60216 4.03219 4.91643 0.264184 -0.018935 0.138696
8.98605 9.07303 0.30844 0.044565 -0.081931 -0.036443
3.17036 9.29329 5.20889 -0.001921 0.137446 0.063635
2.05217 8.02919 6.87498 -0.100311 0.070462 0.084341
5.02884 2.65062 4.04990 -0.005777 0.100455 -0.009381
7.69826 2.72373 0.88388 -0.046827 -0.096487 0.131329
0.03905 1.65674 5.99499 0.102245 -0.166893 -0.024925
6.95697 9.67234 8.52330 -0.048575 -0.053624 0.024777
9.35720 0.85243 4.02161 0.013527 -0.021352 0.027738
1.28217 4.69305 9.44183 0.038601 0.052897 0.115111
8.41743 0.40513 7.46415 0.032089 0.039017 0.018643
4.37644 6.56105 3.80487 0.025145 -0.130491 -0.110630
7.62527 9.61685 6.29911 0.023218 -0.049065 0.049292
0.11125 5.10139 2.13461 0.119752 -0.029320 -0.022107
7.63491 0.44756 9.83718 0.011284 0.031523 -0.026946
0.18337 9.91715 3.16224 -0.002255 -0.045466 -0.039016
1.13178 4.28987 1.01185 -0.015897 0.053984 0.068549
8.94842 9.15811 8.41565 -0.014605 0.033806 0.011568
3.09912 5.61823 3.05906 0.100235 -0.030567 -0.044509
6.75413 0.16815 4.95092 -0.052639 0.032644 -0.040653
8.87132 4.95910 1.03498 0.038232 -0.094681 0.010734
3.52531 5.73996 5.69117 -0.067698 0.077249 0.000964
0.96384 3.79250 3.66293 0.004741 -0.022073 -0.015803
-----------------------------------------------------------------------------------
total drift: 0.018383 -0.001066 -0.011932
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.4076737499 eV
energy without entropy= -629.3525742074 energy(sigma->0) = -629.38930724
d Force = 0.1139158E-01[ 0.110E-02, 0.217E-01] d Energy = 0.1142879E-01-0.372E-04
d Force =-0.1303448E+00[-0.906E-01,-0.170E+00] d Ewald =-0.1304125E+00 0.677E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) :-0.8924524E-02 (-0.1825460E+01)
number of electron 379.0000025 magnetization
augmentation part 18.6793083 magnetization
free energy = -0.629416603179E+03 energy without entropy= -0.629361514089E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 2) ---------------------------------------
eigenvalue-minimisations : 4448
total energy-change (2. order) :-0.3527546E-01 (-0.4037486E-01)
number of electron 379.0000025 magnetization
augmentation part 18.6839862 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8659
0.8659
free energy = -0.629451878637E+03 energy without entropy= -0.629396783715E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 3) ---------------------------------------
eigenvalue-minimisations : 4616
total energy-change (2. order) : 0.2846933E-02 (-0.6873085E-03)
number of electron 379.0000025 magnetization
augmentation part 18.6817235 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4503
1.0360 1.8645
free energy = -0.629449031705E+03 energy without entropy= -0.629393936149E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 4) ---------------------------------------
eigenvalue-minimisations : 4496
total energy-change (2. order) : 0.1194942E-02 (-0.5906443E-03)
number of electron 379.0000025 magnetization
augmentation part 18.6788835 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3002
2.0185 0.9992 0.8829
free energy = -0.629447836762E+03 energy without entropy= -0.629392741650E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 5) ---------------------------------------
eigenvalue-minimisations : 4432
total energy-change (2. order) :-0.1082240E-03 (-0.1617145E-03)
number of electron 379.0000025 magnetization
augmentation part 18.6795044 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2273
2.1929 0.8435 0.9365 0.9365
free energy = -0.629447944986E+03 energy without entropy= -0.629392850215E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 6) ---------------------------------------
eigenvalue-minimisations : 4504
total energy-change (2. order) : 0.9054060E-05 (-0.3067373E-04)
number of electron 379.0000025 magnetization
augmentation part 18.6799460 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2612
2.2377 1.1077 1.1077 0.9265 0.9265
free energy = -0.629447935932E+03 energy without entropy= -0.629392841313E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 7) ---------------------------------------
eigenvalue-minimisations : 3000
total energy-change (2. order) : 0.6276900E-05 (-0.2477168E-05)
number of electron 379.0000025 magnetization
augmentation part 18.6799460 magnetization
free energy = -0.629447929655E+03 energy without entropy= -0.629392835139E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.9002 2 -84.8504 3 -86.8066 4 -86.0566 5 -86.4987
6 -86.3701 7 -86.3771 8 -86.3351 9 -86.5077 10 -86.7095
11 -87.0314 12 -86.4119 13 -86.5560 14 -85.8746 15 -86.6166
16 -86.4588 17 -86.1955 18 -86.7140 19 -86.0075 20 -86.7179
21 -85.8804 22 -87.0163 23 -86.6429 24 -86.6215 25 -86.2868
26 -73.1126 27 -73.3486 28 -72.8231 29 -72.7671 30 -72.5626
31 -72.4280 32 -72.9245 33 -72.7129 34 -73.1126 35 -72.8686
36 -72.5717 37 -72.5191 38 -72.5770 39 -72.9805 40 -72.4919
41 -72.7761 42 -72.1275 43 -72.6453 44 -72.5686 45 -72.6035
46 -72.5851 47 -73.0095 48 -73.1063 49 -72.2047 50 -72.6799
51 -72.9131 52 -72.6817 53 -72.5448 54 -72.7016 55 -73.0060
56 -73.0278 57 -50.0098 58 -50.2435 59 -50.0392 60 -49.9801
61 -50.6768 62 -49.8948 63 -50.1509 64 -64.8526 65 -65.0807
66 -64.7934 67 -64.7131 68 -64.8022 69 -65.2836 70 -64.6506
71 -64.6904 72 -29.9284 73 -35.6896 74 -36.0860 75 -35.7179
76 -35.7093 77 -36.0550 78 -35.6137 79 -34.4846 80 -34.5333
81 -34.1593 82 -34.4785 83 -33.9821 84 -34.4346 85 -34.3716
86 -34.4126 87 -34.4506 88 -34.2986 89 -34.2822 90 -33.6626
91 -34.2068 92 -34.1569 93 -35.4207 94 -35.4980
E-fermi : 4.2301 XC(G=0): -9.0562 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2763 2.00000
2 -18.0245 2.00000
3 -17.9010 2.00000
4 -17.7722 2.00000
5 -17.6366 2.00000
6 -17.6237 2.00000
7 -17.5695 2.00000
8 -17.4315 2.00000
9 -17.3878 2.00000
10 -17.2142 2.00000
11 -17.1653 2.00000
12 -17.1209 2.00000
13 -17.0873 2.00000
14 -16.8859 2.00000
15 -16.8563 2.00000
16 -16.8313 2.00000
17 -16.8076 2.00000
18 -16.7423 2.00000
19 -16.7135 2.00000
20 -16.6436 2.00000
21 -16.6234 2.00000
22 -16.5348 2.00000
23 -16.4964 2.00000
24 -16.3996 2.00000
25 -16.3930 2.00000
26 -16.3424 2.00000
27 -16.2574 2.00000
28 -16.2457 2.00000
29 -16.2075 2.00000
30 -16.1556 2.00000
31 -15.8274 2.00000
32 -14.0056 2.00000
33 -13.5259 2.00000
34 -13.2882 2.00000
35 -13.0070 2.00000
36 -12.9850 2.00000
37 -12.8778 2.00000
38 -12.7341 2.00000
39 -12.6262 2.00000
40 -10.0516 2.00000
41 -10.0004 2.00000
42 -9.5969 2.00000
43 -9.5097 2.00000
44 -9.2951 2.00000
45 -9.1793 2.00000
46 -8.3659 2.00000
47 -7.6657 2.00000
48 -7.2250 2.00000
49 -7.0066 2.00000
50 -6.9314 2.00000
51 -6.8096 2.00000
52 -6.6814 2.00000
53 -6.6058 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4203.55624 -4040.42865 -3655.50986 461.60948 -294.05856 281.52724
Hartree 2658.37676 2594.64626 2856.21912 49.13076 -213.55035 104.07986
E(xc) -1642.24852 -1641.40557 -1641.81126 0.52469 -0.26491 0.67648
Local -3735.15965 -3761.33856 -4415.17245 -468.32948 505.76683 -361.93956
n-local -107.47477 -102.54970 -96.97498 14.91739 0.04420 -1.82254
augment 91.45624 88.50124 86.37742 -3.75232 -0.58942 -0.91465
Kinetic 6466.46029 6390.59703 6390.66712 -63.91193 1.03435 -29.61290
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 5.2317824 5.3997170 1.1727703 -9.8114143 -1.6178539 -8.0060697
in kB 7.9924354 8.2489839 1.7916057 -14.9886001 -2.4715463 -12.2306299
external PRESSURE = 6.0110083 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.663E+02 0.119E+03 -.107E+03 -.697E+02 -.135E+03 0.127E+03 0.346E+01 0.167E+02 -.204E+02 0.221E-02 0.628E-03 0.328E-02
-.884E+02 0.742E+02 0.520E+02 0.101E+03 -.966E+02 -.543E+02 -.129E+02 0.226E+02 0.233E+01 -.124E-02 0.157E-02 0.214E-02
0.108E+03 0.381E+02 0.116E+03 -.116E+03 -.313E+02 -.138E+03 0.825E+01 -.680E+01 0.224E+02 -.563E-03 -.279E-02 -.322E-02
-.320E+02 -.505E+02 -.638E+02 0.391E+02 0.505E+02 0.828E+02 -.710E+01 -.122E-01 -.190E+02 -.202E-02 0.140E-03 0.400E-02
-.151E+03 -.724E+01 -.155E+02 0.172E+03 0.486E+01 0.165E+02 -.217E+02 0.243E+01 -.989E+00 0.670E-03 0.892E-02 -.564E-02
-.426E+02 0.454E+02 0.333E+02 0.570E+02 -.667E+02 -.390E+02 -.143E+02 0.214E+02 0.578E+01 0.368E-02 -.566E-02 0.838E-02
0.149E+02 0.531E+02 0.317E+02 -.286E+02 -.548E+02 -.225E+02 0.137E+02 0.163E+01 -.928E+01 -.379E-02 0.149E-02 -.399E-02
-.370E+02 -.852E+01 -.505E+02 0.560E+02 0.531E+01 0.638E+02 -.190E+02 0.331E+01 -.132E+02 0.186E-02 -.253E-02 0.600E-02
-.399E+02 0.419E+02 -.666E+02 0.436E+02 -.599E+02 0.693E+02 -.374E+01 0.180E+02 -.280E+01 -.196E-02 -.823E-02 0.503E-03
-.443E+01 0.265E+02 -.529E+01 0.110E+01 -.271E+02 0.797E+01 0.332E+01 0.578E+00 -.267E+01 -.159E-02 -.435E-02 -.105E-02
0.108E+02 -.270E+02 0.229E+02 -.157E+02 0.240E+02 -.260E+02 0.488E+01 0.288E+01 0.309E+01 0.105E-03 -.432E-02 -.102E-02
0.638E+02 -.627E+02 -.431E+02 -.641E+02 0.617E+02 0.436E+02 0.290E+00 0.114E+01 -.292E+00 0.372E-02 0.385E-02 0.460E-03
0.446E+01 0.263E+02 -.320E+01 -.190E+01 -.270E+02 0.201E+01 -.263E+01 0.657E+00 0.111E+01 -.261E-02 -.281E-02 -.978E-03
0.358E+02 -.408E+02 0.773E+02 -.338E+02 0.416E+02 -.815E+02 -.205E+01 -.790E+00 0.411E+01 -.300E-02 0.586E-02 0.243E-02
-.321E+02 -.335E+02 -.613E+01 0.331E+02 0.321E+02 0.428E+01 -.106E+01 0.131E+01 0.185E+01 -.188E-02 -.225E-02 0.269E-02
-.258E+02 0.574E+02 0.207E+02 0.248E+02 -.546E+02 -.201E+02 0.101E+01 -.280E+01 -.403E+00 0.154E-02 0.409E-02 -.296E-02
-.153E+02 0.504E+02 -.689E+01 0.123E+02 -.594E+02 0.822E+01 0.304E+01 0.897E+01 -.129E+01 -.347E-02 0.336E-02 -.368E-02
0.475E+02 0.580E+02 0.449E+01 -.496E+02 -.534E+02 -.468E+00 0.211E+01 -.456E+01 -.399E+01 0.541E-04 -.396E-02 0.278E-02
0.239E+02 -.724E+02 0.126E+03 -.187E+02 0.878E+02 -.134E+03 -.528E+01 -.155E+02 0.782E+01 -.534E-04 0.401E-02 0.524E-02
-.117E+03 -.137E+01 -.670E+02 0.118E+03 0.116E+02 0.833E+02 -.107E+01 -.102E+02 -.163E+02 0.195E-02 0.233E-02 0.321E-02
-.266E+02 -.142E+02 -.457E+02 0.306E+02 0.169E+02 0.427E+02 -.401E+01 -.270E+01 0.292E+01 0.985E-03 -.105E-02 -.438E-03
-.716E+02 -.855E+02 -.524E+02 0.715E+02 0.817E+02 0.613E+02 0.130E+00 0.379E+01 -.890E+01 -.135E-02 -.649E-02 -.189E-02
0.246E+02 -.995E+01 0.185E+02 -.211E+02 0.615E+01 -.172E+02 -.344E+01 0.374E+01 -.139E+01 -.454E-02 -.666E-03 0.576E-02
-.300E+01 -.436E+02 -.682E+02 0.183E+02 0.297E+02 0.762E+02 -.154E+02 0.140E+02 -.798E+01 -.180E-02 0.369E-02 0.256E-02
0.902E+01 -.406E+02 0.336E+01 -.883E+01 0.433E+02 -.400E+01 -.852E-01 -.274E+01 0.602E+00 0.100E-03 0.130E-02 0.244E-02
-.257E+02 -.364E+02 0.171E+01 0.283E+02 0.426E+02 -.246E+01 -.264E+01 -.619E+01 0.709E+00 -.189E-03 0.132E-03 -.690E-03
0.169E+02 0.635E+02 0.319E+02 -.168E+02 -.694E+02 -.357E+02 -.371E-01 0.599E+01 0.372E+01 0.281E-03 -.413E-03 0.686E-03
-.619E+02 0.257E+02 0.229E+02 0.676E+02 -.277E+02 -.261E+02 -.574E+01 0.209E+01 0.328E+01 0.582E-03 0.744E-03 0.674E-03
0.173E+02 0.146E+02 -.462E+02 -.203E+02 -.166E+02 0.524E+02 0.290E+01 0.207E+01 -.617E+01 0.323E-03 -.858E-03 0.608E-03
-.128E+02 -.601E+02 0.361E+02 0.128E+02 0.647E+02 -.412E+02 -.600E-01 -.468E+01 0.507E+01 -.657E-04 -.106E-02 -.691E-03
0.389E+02 -.351E+02 0.783E+01 -.435E+02 0.405E+02 -.710E+01 0.454E+01 -.541E+01 -.728E+00 -.723E-04 -.153E-02 0.700E-03
-.941E+01 0.197E+02 0.393E+02 0.103E+02 -.213E+02 -.442E+02 -.904E+00 0.160E+01 0.497E+01 -.210E-03 -.823E-03 -.733E-03
0.582E+01 -.426E+02 -.216E+02 -.543E+01 0.460E+02 0.255E+02 -.356E+00 -.344E+01 -.383E+01 -.649E-04 -.965E-03 0.626E-03
0.201E+02 -.191E+02 0.263E+02 -.225E+02 0.221E+02 -.303E+02 0.240E+01 -.284E+01 0.411E+01 0.428E-04 0.116E-02 -.296E-03
0.311E+02 -.107E+02 0.165E+02 -.354E+02 0.135E+02 -.184E+02 0.432E+01 -.275E+01 0.192E+01 -.396E-03 -.883E-03 0.759E-04
0.738E+01 -.280E+02 0.524E+01 -.545E+01 0.334E+02 -.469E+01 -.188E+01 -.543E+01 -.630E+00 -.285E-03 0.164E-02 0.403E-03
-.149E+02 -.790E+01 -.356E+02 0.170E+02 0.888E+01 0.406E+02 -.203E+01 -.103E+01 -.497E+01 -.165E-03 -.303E-03 0.117E-02
-.355E+02 0.257E+02 -.105E+02 0.399E+02 -.283E+02 0.125E+02 -.425E+01 0.255E+01 -.212E+01 0.197E-03 0.996E-03 -.623E-03
-.292E+02 -.204E+02 -.112E+02 0.336E+02 0.235E+02 0.126E+02 -.434E+01 -.309E+01 -.141E+01 0.103E-04 -.109E-02 -.507E-03
-.370E+02 0.159E+02 0.807E+01 0.420E+02 -.176E+02 -.823E+01 -.499E+01 0.160E+01 0.139E+00 -.767E-04 -.725E-03 -.237E-03
0.271E+02 -.122E+02 -.399E+02 -.302E+02 0.131E+02 0.447E+02 0.311E+01 -.835E+00 -.462E+01 0.442E-03 0.666E-03 -.742E-03
0.115E+02 0.332E+02 -.184E+02 -.133E+02 -.376E+02 0.212E+02 0.177E+01 0.444E+01 -.280E+01 -.422E-03 -.383E-03 -.260E-04
0.461E+02 -.139E+02 0.364E+02 -.504E+02 0.143E+02 -.393E+02 0.434E+01 -.427E+00 0.281E+01 0.446E-04 0.157E-02 0.329E-03
0.178E+01 -.451E+02 0.172E+02 -.416E+01 0.498E+02 -.191E+02 0.235E+01 -.472E+01 0.181E+01 -.348E-03 -.884E-03 0.868E-03
0.180E+02 0.366E+02 0.291E+02 -.205E+02 -.399E+02 -.325E+02 0.257E+01 0.326E+01 0.339E+01 -.569E-04 0.904E-03 -.997E-03
0.195E+02 -.538E+02 -.511E+02 -.207E+02 0.587E+02 0.556E+02 0.115E+01 -.502E+01 -.467E+01 -.874E-04 0.128E-02 0.707E-03
0.299E+02 0.308E+02 0.543E+02 -.322E+02 -.348E+02 -.584E+02 0.224E+01 0.402E+01 0.403E+01 0.266E-04 -.902E-04 0.319E-03
-----------------------------------------------------------------------------------------------
0.462E+02 -.100E+03 -.263E+02 0.490E-12 -.149E-12 -.469E-12 -.462E+02 0.100E+03 0.263E+02 0.549E-03 -.256E-01 0.777E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.12626 6.44571 8.55020 0.035944 0.016482 -0.047112
7.98142 5.47252 8.31101 -0.033136 0.030882 0.027440
3.57320 4.52092 0.00126 -0.098657 -0.074171 0.009416
2.11118 8.21972 2.67847 -0.033559 0.021008 -0.004341
6.88381 8.39002 0.28184 -0.072559 -0.125267 -0.042316
6.25453 5.46002 6.79907 0.135087 0.069720 0.032387
2.15931 1.22595 5.09846 0.002618 0.016196 -0.059215
5.31575 4.60644 2.71065 -0.074484 0.026733 0.126241
5.45619 1.09520 9.43309 -0.102433 -0.003721 0.047951
0.15063 4.92327 5.45753 -0.072586 0.022427 -0.035292
4.39764 0.09818 6.90597 0.057683 -0.030289 0.017084
2.25662 2.44961 9.79402 0.038569 0.027953 -0.125875
10.04231 1.12393 8.94462 -0.095468 0.010761 -0.027397
8.59319 8.88480 4.22233 0.013682 -0.047468 -0.021548
6.01985 1.72129 2.13759 0.071916 -0.036367 -0.071430
9.95524 7.08140 0.69977 0.016602 0.048536 -0.068861
8.79825 3.46138 7.43719 -0.043858 0.030382 -0.056798
6.18074 2.53184 7.01244 -0.024802 -0.062903 0.018249
1.39702 2.04285 2.31772 -0.083309 -0.016946 0.005037
5.87680 8.20934 5.46636 -0.018808 0.080140 0.002577
0.25098 9.49976 6.50131 0.045147 0.034530 -0.008045
5.03553 8.98390 2.61889 -0.016002 0.137676 0.088773
0.29073 6.93449 7.79581 0.000363 0.056195 -0.106146
8.29260 5.93809 3.19031 -0.080178 -0.007789 0.039512
9.23319 1.25932 1.80345 -0.005211 -0.010340 0.010877
5.98075 7.45740 9.42478 0.039655 0.012279 0.069212
3.78794 5.89760 9.28309 0.100830 0.031952 -0.195801
4.75373 4.61450 1.12953 0.081291 0.010667 0.177275
2.04501 1.02473 3.46717 -0.027935 -0.103552 0.045239
2.33144 1.57914 1.02487 0.045667 0.060145 0.016758
3.68597 3.11598 9.22233 0.138266 -0.255937 0.005606
5.58984 3.97667 6.55768 -0.064929 0.065318 -0.003667
6.06834 8.15761 1.68640 0.048607 0.060363 -0.084436
6.19277 6.61174 5.62425 0.042724 0.042485 -0.143042
4.21319 0.45663 8.50741 0.039495 -0.037367 -0.054363
5.12481 1.64452 0.76626 -0.064577 -0.017759 -0.159188
8.13500 7.54516 3.42899 0.124761 -0.190148 -0.066782
6.14276 2.35824 8.62699 0.013839 -0.037857 0.092405
5.36365 1.31160 6.32331 0.040232 -0.122921 0.026608
0.50755 6.63769 9.40941 -0.046703 -0.056184 -0.068351
1.48006 1.46696 8.74428 0.050919 0.107004 0.036979
8.81318 6.85787 7.64330 0.052848 0.070770 -0.059576
1.02371 7.93352 1.44967 -0.019837 -0.006015 -0.058918
7.74667 2.46033 6.59466 0.002353 -0.042771 -0.035613
9.30583 2.57668 8.73349 -0.015243 -0.034911 0.046173
6.82137 5.29254 2.81594 0.017931 0.017063 0.109917
4.94285 8.34164 4.12338 -0.077587 0.007728 0.071105
5.01536 8.70694 6.81018 0.002510 0.087326 -0.040658
9.83993 8.55694 5.25198 0.011171 0.088856 0.084623
3.52624 8.85960 1.98726 -0.033377 -0.021098 -0.048323
5.73244 0.28802 2.86739 -0.048874 0.016469 0.021108
0.83177 5.83965 6.65929 -0.042544 0.058987 0.016851
9.96519 3.54076 6.28222 0.057195 -0.009613 0.064010
8.96556 5.37059 4.61361 0.012784 -0.008582 -0.126705
2.80771 2.72529 5.30590 0.040380 0.100454 0.144397
9.71667 0.63527 0.33290 -0.014525 0.000149 -0.069878
6.76881 9.99642 9.56077 -0.017922 -0.012894 0.020475
9.29121 0.09470 3.20510 -0.017674 -0.050281 0.033620
1.74493 4.15081 0.12579 0.056792 0.085114 0.253577
9.28704 10.02867 7.84626 -0.073892 -0.075146 -0.083824
4.00866 5.53627 3.69020 -0.015487 0.030911 -0.093234
7.22384 9.40806 5.30660 -0.007789 -0.032910 0.003493
9.40530 5.62708 1.72674 -0.035866 -0.053323 0.120481
8.58857 8.12072 0.41908 0.027550 -0.018963 0.037560
3.16884 0.01284 5.74385 0.027578 0.012555 0.035040
1.35740 4.49950 4.32745 -0.042893 -0.096840 0.083587
1.21755 8.35871 7.37714 -0.026061 -0.001317 0.038172
5.45058 2.94998 3.16540 -0.059953 0.031413 -0.015029
7.69011 2.02417 1.64780 -0.051833 -0.008134 0.025501
0.70685 0.89128 5.88358 0.079569 -0.055328 -0.059364
3.70204 4.99626 5.01763 -0.072326 0.133958 0.002129
2.60308 4.03339 4.92804 0.102589 -0.043224 -0.034214
8.98515 9.06895 0.30202 0.035468 -0.034620 -0.036029
3.16990 9.29980 5.20962 0.008308 0.014968 -0.000528
2.05345 8.03486 6.87963 -0.054342 0.054166 0.051159
5.03149 2.65194 4.04777 -0.021466 0.105391 0.017791
7.69330 2.72189 0.88964 -0.024956 -0.017553 0.048917
0.03728 1.65405 5.99309 -0.066468 0.038975 0.005493
6.95068 9.66679 8.52573 -0.051126 -0.024376 0.074812
9.35622 0.84546 4.02313 0.028475 -0.001731 0.014385
1.29181 4.69888 9.45418 0.020789 0.097968 0.037667
8.41531 0.40619 7.46132 0.005603 0.051160 0.016133
4.36962 6.55824 3.80333 0.042001 -0.064230 -0.077386
7.62711 9.61108 6.29876 -0.008624 -0.046290 -0.008767
0.11406 5.10113 2.14061 0.085915 0.004886 -0.052576
7.63149 0.44622 9.83685 0.038857 0.028780 -0.010018
0.18224 9.91320 3.15567 0.015621 -0.054666 -0.023836
1.15249 4.30470 1.01842 -0.050623 0.042835 0.135135
8.94536 9.15647 8.41090 -0.025811 0.037850 0.028211
3.09125 5.62325 3.06294 0.049688 -0.058174 -0.073548
6.75516 0.16792 4.94642 -0.033729 -0.002695 -0.007190
8.88036 4.94954 1.03217 0.055744 -0.062294 0.037796
3.51999 5.74736 5.69156 -0.027707 -0.098151 -0.129146
0.96836 3.78484 3.66739 0.036113 0.034548 0.019426
-----------------------------------------------------------------------------------
total drift: 0.003699 -0.017508 0.000760
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.4479296554 eV
energy without entropy= -629.3928351388 energy(sigma->0) = -629.42956482
d Force = 0.3998653E-01[ 0.211E-01, 0.589E-01] d Energy = 0.4025591E-01-0.269E-03
d Force =-0.6626972E+00[-0.603E+00,-0.722E+00] d Ewald =-0.6628745E+00 0.177E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.040256 1 .order -0.039987 -0.058898 -0.021076
(g-gl).g = 0.109E+00 g.g = 0.115E+00 gl.gl = 0.117E+00
g(Force) = 0.115E+00 g(Stress)= 0.000E+00 ortho = 0.279E-02
gamma = 0.93028
trial = 0.50295
opt step = 0.76608 (harmonic = 0.78320) maximal distance =0.03452861
next E = -629.453481 (d E = -0.04581)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.2391616E-02 (-0.5001448E+00)
number of electron 379.0000042 magnetization
augmentation part 18.6792900 magnetization
free energy = -0.629445544317E+03 energy without entropy= -0.629390457706E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 2) ---------------------------------------
eigenvalue-minimisations : 4448
total energy-change (2. order) :-0.9591735E-02 (-0.1100112E-01)
number of electron 379.0000042 magnetization
augmentation part 18.6810323 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8696
0.8696
free energy = -0.629455136052E+03 energy without entropy= -0.629400047228E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 3) ---------------------------------------
eigenvalue-minimisations : 4624
total energy-change (2. order) : 0.7773916E-03 (-0.1889182E-03)
number of electron 379.0000042 magnetization
augmentation part 18.6803073 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4494
1.0377 1.8612
free energy = -0.629454358660E+03 energy without entropy= -0.629399269611E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 4) ---------------------------------------
eigenvalue-minimisations : 4496
total energy-change (2. order) : 0.3296648E-03 (-0.1570573E-03)
number of electron 379.0000042 magnetization
augmentation part 18.6792149 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3053
2.0339 0.9977 0.8844
free energy = -0.629454028995E+03 energy without entropy= -0.629398940335E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 5) ---------------------------------------
eigenvalue-minimisations : 4448
total energy-change (2. order) :-0.3094426E-04 (-0.4440644E-04)
number of electron 379.0000042 magnetization
augmentation part 18.6794454 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2221
2.1958 0.8385 0.9271 0.9271
free energy = -0.629454059939E+03 energy without entropy= -0.629398971529E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 6) ---------------------------------------
eigenvalue-minimisations : 4440
total energy-change (2. order) : 0.2930443E-05 (-0.8202196E-05)
number of electron 379.0000042 magnetization
augmentation part 18.6794454 magnetization
free energy = -0.629454057009E+03 energy without entropy= -0.629398968696E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.8888 2 -84.8523 3 -86.7884 4 -86.0552 5 -86.5179
6 -86.3699 7 -86.3848 8 -86.3283 9 -86.5195 10 -86.7037
11 -87.0472 12 -86.4066 13 -86.5726 14 -85.8731 15 -86.5999
16 -86.4653 17 -86.1957 18 -86.7114 19 -85.9973 20 -86.7229
21 -85.8878 22 -87.0186 23 -86.6456 24 -86.6155 25 -86.2780
26 -73.1343 27 -73.3438 28 -72.8087 29 -72.7736 30 -72.5552
31 -72.4027 32 -72.9135 33 -72.7133 34 -73.1098 35 -72.8769
36 -72.5754 37 -72.5223 38 -72.5746 39 -72.9894 40 -72.4907
41 -72.7787 42 -72.1257 43 -72.6513 44 -72.5719 45 -72.6060
46 -72.5900 47 -73.0142 48 -73.1226 49 -72.2010 50 -72.6819
51 -72.9077 52 -72.6792 53 -72.5451 54 -72.6996 55 -73.0018
56 -73.0356 57 -50.0240 58 -50.2400 59 -50.0305 60 -49.9925
61 -50.6799 62 -49.8991 63 -50.1478 64 -64.8608 65 -65.0924
66 -64.7763 67 -64.7210 68 -64.7905 69 -65.2718 70 -64.6491
71 -64.6951 72 -29.9193 73 -35.7021 74 -36.1120 75 -35.7352
76 -35.7041 77 -36.0591 78 -35.6464 79 -34.4905 80 -34.5312
81 -34.1622 82 -34.4920 83 -33.9891 84 -34.4334 85 -34.3544
86 -34.4291 87 -34.4518 88 -34.2953 89 -34.2944 90 -33.6673
91 -34.2040 92 -34.1440 93 -35.3939 94 -35.4659
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4206.05436 -4038.15957 -3654.98181 462.79652 -296.37370 280.96929
Hartree 2656.47474 2596.61392 2856.30217 50.30036 -214.79260 102.90698
E(xc) -1642.25873 -1641.41713 -1641.82373 0.51972 -0.26728 0.66867
Local -3730.81500 -3765.43262 -4415.79019 -470.78459 509.16702 -360.06694
n-local -107.54954 -102.54072 -96.92012 14.94709 0.05562 -1.67719
augment 91.44915 88.49803 86.35736 -3.73994 -0.58908 -0.91773
Kinetic 6466.61036 6390.65262 6390.66536 -63.72299 1.03285 -29.66288
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 5.2342993 5.5921876 1.1867069 -9.6838198 -1.7671805 -7.7798121
in kB 7.9962803 8.5430155 1.8128961 -14.7936779 -2.6996681 -11.8849830
external PRESSURE = 6.1173973 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.195E+02 -.537E+02 -.508E+02 -.207E+02 0.585E+02 0.552E+02 0.114E+01 -.499E+01 -.461E+01 -.241E-03 0.881E-03 0.545E-03
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-----------------------------------------------------------------------------------------------
0.488E+02 -.100E+03 -.259E+02 -.320E-13 -.270E-12 0.220E-12 -.488E+02 0.100E+03 0.259E+02 0.795E-02 -.201E-01 0.995E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.12892 6.44890 8.54457 -0.046359 -0.087974 -0.123825
7.98045 5.47335 8.31115 0.003890 0.050302 0.018435
3.58160 4.52146 0.00039 -0.132462 -0.169508 0.003277
2.10887 8.22094 2.67615 -0.029923 0.018537 0.020182
6.88167 8.38912 0.28194 -0.114414 -0.167952 0.019992
6.25682 5.46003 6.79706 0.100190 0.021569 -0.003622
2.15952 1.22602 5.09716 -0.062362 0.074367 -0.009425
5.31650 4.60868 2.71248 -0.159950 0.015316 0.049807
5.45503 1.09483 9.43415 -0.117238 0.025684 0.094005
0.14936 4.92137 5.45723 -0.080853 0.012879 -0.078398
4.39783 0.09927 6.90643 0.058264 -0.033403 -0.000478
2.25425 2.45224 9.79631 0.136003 -0.009058 -0.128302
10.04107 1.12443 8.94444 -0.110907 0.064083 -0.017754
8.59255 8.88302 4.22143 0.029375 -0.016955 -0.017751
6.01760 1.72207 2.13758 0.145032 0.004808 -0.006660
9.95501 7.08058 0.69770 0.000547 0.028235 -0.089343
8.79863 3.46204 7.43783 -0.049855 0.049324 -0.089480
6.18151 2.53080 7.01268 -0.039564 -0.003598 0.070886
1.39354 2.04050 2.31609 -0.095044 0.026897 -0.001820
5.87581 8.20958 5.46669 -0.002059 0.026003 -0.040173
0.24980 9.50105 6.50172 0.054919 0.027595 -0.049000
5.03415 8.98560 2.62174 -0.020069 0.190318 0.075230
0.29064 6.93581 7.79284 -0.026021 0.005820 -0.101239
8.29193 5.93657 3.18949 -0.058848 -0.029129 -0.018449
9.23201 1.25704 1.80225 -0.024918 0.029789 0.057067
5.97630 7.45340 9.42597 0.168641 0.175212 0.213759
3.79483 5.89104 9.27578 0.075642 0.079510 -0.218749
4.76559 4.61547 1.12355 0.082768 0.023084 0.280690
2.04473 1.02779 3.46631 -0.015166 -0.141965 0.083039
2.33080 1.57678 1.02546 0.031557 0.082651 -0.022099
3.68809 3.11332 9.22417 0.097946 -0.267862 0.019359
5.58871 3.97547 6.55808 -0.038496 0.108471 0.010042
6.06870 8.15963 1.69175 0.094719 0.055378 -0.180729
6.19477 6.61053 5.62075 0.032996 0.086854 -0.145130
4.21251 0.45705 8.50758 0.038531 -0.052180 -0.059941
5.12411 1.64376 0.76977 -0.098110 -0.045107 -0.298712
8.13805 7.54263 3.42942 0.107873 -0.179659 -0.077474
6.14167 2.35770 8.62855 0.035735 -0.042055 0.056300
5.36698 1.31064 6.32422 -0.003443 -0.171651 0.010914
0.50807 6.63493 9.40643 -0.069483 -0.031595 -0.055846
1.47868 1.47085 8.74378 0.018877 0.107582 0.051008
8.81209 6.86037 7.64097 0.065624 0.055109 -0.047675
1.02270 7.93340 1.44730 -0.022078 -0.002842 -0.076800
7.74633 2.46222 6.59415 0.038940 -0.046211 -0.033842
9.30145 2.57877 8.73515 0.032877 -0.119349 0.083729
6.82019 5.29230 2.81632 0.068984 0.056746 0.121195
4.93936 8.34298 4.12486 -0.068388 -0.001502 0.106781
5.01653 8.70757 6.80973 -0.030979 0.101345 -0.004883
9.83992 8.55769 5.25076 0.025620 0.101927 0.122094
3.52566 8.85865 1.98781 -0.023777 -0.009284 -0.056906
5.73024 0.29215 2.87125 -0.080363 -0.078612 0.034411
0.83165 5.84244 6.65362 -0.059793 0.080806 0.058587
9.96913 3.53876 6.28529 0.026855 0.022182 0.067729
8.96460 5.36555 4.60882 0.042120 -0.033297 -0.050899
2.80896 2.72571 5.30736 0.034494 0.059270 0.158345
9.71647 0.63494 0.33358 -0.005063 -0.016557 -0.145667
6.76742 9.99478 9.56317 -0.049317 -0.003770 -0.042498
9.29134 0.09348 3.20385 -0.043132 -0.076732 0.048650
1.75200 4.15290 0.12881 0.058557 0.123833 0.283304
9.28488 10.02919 7.84587 -0.055643 -0.074671 -0.076423
4.00333 5.53618 3.69169 0.064651 0.009364 -0.165302
7.22274 9.40691 5.30581 0.021769 -0.009732 0.005163
9.40718 5.62581 1.72492 -0.056858 -0.078601 0.143419
8.58628 8.12046 0.41909 0.060642 -0.069811 0.031527
3.16807 0.01430 5.74413 0.054787 0.049128 0.084762
1.35762 4.50003 4.32859 -0.021555 -0.161012 0.083548
1.21707 8.35966 7.37728 -0.050561 0.037325 0.045695
5.45051 2.95277 3.16470 -0.063315 0.006002 -0.010243
7.68960 2.02401 1.64954 -0.063988 -0.055904 0.057646
0.70525 0.89376 5.88524 0.232628 -0.188796 -0.110036
3.70087 4.99610 5.01820 -0.053850 0.267579 0.128645
2.60356 4.03402 4.93412 0.021205 -0.056480 -0.123626
8.98468 9.06681 0.29866 0.030562 -0.010637 -0.035847
3.16965 9.30321 5.21001 0.013674 -0.050160 -0.034704
2.05412 8.03782 6.88206 -0.030511 0.045445 0.034197
5.03288 2.65264 4.04666 -0.029575 0.107924 0.031702
7.69071 2.72092 0.89265 -0.013864 0.023883 0.005820
0.03636 1.65263 5.99210 -0.157935 0.148950 0.020813
6.94739 9.66388 8.52700 -0.052180 -0.009481 0.100487
9.35570 0.84182 4.02393 0.036214 0.008077 0.007100
1.29686 4.70193 9.46064 0.011080 0.121512 -0.002905
8.41419 0.40674 7.45984 -0.008029 0.057056 0.014740
4.36605 6.55677 3.80252 0.050682 -0.030062 -0.060084
7.62808 9.60805 6.29858 -0.025307 -0.045043 -0.038860
0.11553 5.10100 2.14374 0.067829 0.022883 -0.069205
7.62970 0.44552 9.83668 0.053179 0.027163 -0.001181
0.18165 9.91114 3.15224 0.024710 -0.059757 -0.015975
1.16333 4.31247 1.02185 -0.067480 0.036823 0.168826
8.94375 9.15560 8.40841 -0.031586 0.039708 0.036702
3.08713 5.62588 3.06498 0.023364 -0.072660 -0.088152
6.75569 0.16781 4.94407 -0.023978 -0.021322 0.010214
8.88508 4.94453 1.03070 0.064898 -0.045037 0.052347
3.51720 5.75124 5.69177 -0.007133 -0.188452 -0.194078
0.97072 3.78083 3.66972 0.052333 0.065116 0.038019
-----------------------------------------------------------------------------------
total drift: -0.004070 -0.002161 0.004975
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.4540570089 eV
energy without entropy= -629.3989686961 energy(sigma->0) = -629.43569424
d Force = 0.5964991E-02[ 0.904E-03, 0.110E-01] d Energy = 0.6127354E-02-0.162E-03
d Force =-0.2989492E+00[-0.282E+00,-0.315E+00] d Ewald =-0.2989747E+00 0.255E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.1197946E-02 (-0.2142562E+01)
number of electron 379.0000087 magnetization
augmentation part 18.6771600 magnetization
free energy = -0.629452861993E+03 energy without entropy= -0.629397752229E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 2) ---------------------------------------
eigenvalue-minimisations : 4440
total energy-change (2. order) :-0.4136335E-01 (-0.4800866E-01)
number of electron 379.0000087 magnetization
augmentation part 18.6810765 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8630
0.8630
free energy = -0.629494225344E+03 energy without entropy= -0.629439119437E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 3) ---------------------------------------
eigenvalue-minimisations : 4616
total energy-change (2. order) : 0.3426369E-02 (-0.8769822E-03)
number of electron 379.0000087 magnetization
augmentation part 18.6784722 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4287
1.0354 1.8220
free energy = -0.629490798975E+03 energy without entropy= -0.629435694861E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 4) ---------------------------------------
eigenvalue-minimisations : 4496
total energy-change (2. order) : 0.1375015E-02 (-0.7072363E-03)
number of electron 379.0000087 magnetization
augmentation part 18.6755264 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2943
2.0109 0.9662 0.9059
free energy = -0.629489423960E+03 energy without entropy= -0.629434318796E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 5) ---------------------------------------
eigenvalue-minimisations : 4392
total energy-change (2. order) :-0.1070372E-03 (-0.1719521E-03)
number of electron 379.0000087 magnetization
augmentation part 18.6761477 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2837
2.2524 1.0261 1.0261 0.8301
free energy = -0.629489530997E+03 energy without entropy= -0.629434426761E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 6) ---------------------------------------
eigenvalue-minimisations : 4528
total energy-change (2. order) :-0.6419988E-05 (-0.4617004E-04)
number of electron 379.0000087 magnetization
augmentation part 18.6765666 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2642
2.2694 1.0871 1.0871 0.9387 0.9387
free energy = -0.629489537417E+03 energy without entropy= -0.629434433885E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 7) ---------------------------------------
eigenvalue-minimisations : 4016
total energy-change (2. order) : 0.8101870E-05 (-0.4884887E-05)
number of electron 379.0000087 magnetization
augmentation part 18.6765666 magnetization
free energy = -0.629489529315E+03 energy without entropy= -0.629434425338E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
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91 -34.1971 92 -34.1114 93 -35.4814 94 -35.4632
E-fermi : 4.2488 XC(G=0): -9.0558 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
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k-point 2 : 0.5000 0.0000 0.0000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4206.05860 -4041.84412 -3649.39041 463.50600 -292.20599 273.56411
Hartree 2655.30888 2596.26569 2860.16745 50.40058 -214.75714 99.17010
E(xc) -1642.23895 -1641.38160 -1641.79781 0.49536 -0.28212 0.68158
Local -3729.72010 -3761.66023 -4424.97549 -471.50425 505.55586 -349.21266
n-local -107.19875 -102.86574 -96.86622 15.17083 0.42798 -2.02497
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 5.1098913 5.4127133 1.1191909 -9.1485070 -1.5381881 -8.0978173
in kB 7.8062260 8.2688379 1.7097539 -13.9758967 -2.3498433 -12.3707900
external PRESSURE = 5.9282726 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.197E+02 -.545E+02 -.511E+02 -.210E+02 0.597E+02 0.559E+02 0.120E+01 -.516E+01 -.473E+01 0.392E-04 -.849E-03 -.106E-04
0.295E+02 0.311E+02 0.543E+02 -.316E+02 -.351E+02 -.583E+02 0.219E+01 0.405E+01 0.401E+01 0.474E-03 0.470E-04 0.296E-03
-----------------------------------------------------------------------------------------------
0.484E+02 -.101E+03 -.251E+02 -.110E-12 0.213E-13 -.448E-12 -.485E+02 0.101E+03 0.251E+02 0.226E-01 0.828E-02 0.719E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.13247 6.45227 8.53114 0.133506 0.068563 -0.063496
7.97882 5.47617 8.31191 0.105079 0.104481 -0.007871
3.59314 4.51789 -0.00108 0.082492 -0.110914 0.030856
2.10393 8.22363 2.67252 -0.033642 0.009473 0.001275
6.87476 8.38298 0.28266 0.101684 0.029554 0.090968
6.26361 5.46062 6.79335 0.027786 0.020255 -0.165178
2.15823 1.22815 5.09459 0.061237 0.103943 0.113364
5.31354 4.61312 2.71710 -0.056240 -0.002268 -0.036982
5.44981 1.09485 9.43858 -0.026064 -0.089534 -0.096392
0.14491 4.91830 5.45460 -0.005712 0.027164 -0.037816
4.39974 0.10033 6.90724 -0.021790 -0.038922 -0.007664
2.25363 2.45672 9.79697 0.159068 -0.078582 0.012314
10.03586 1.12705 8.94364 -0.018060 0.021426 -0.058785
8.59218 8.87936 4.21934 0.027594 -0.089712 0.011177
6.01743 1.72359 2.13738 0.007167 0.042943 0.012612
9.95462 7.07986 0.69157 -0.056338 -0.077006 -0.049206
8.79799 3.46454 7.43657 -0.029635 -0.002390 0.016786
6.18184 2.52884 7.01502 -0.072537 0.059025 0.094677
1.38474 2.03701 2.31310 -0.007380 0.017073 0.000557
5.87396 8.21069 5.46620 0.022812 -0.036427 -0.030610
0.24915 9.50410 6.50114 0.063785 -0.006764 -0.004126
5.03113 8.99375 2.62887 0.006663 -0.050716 -0.091506
0.28980 6.93833 7.78480 -0.045510 -0.008686 0.003795
8.28914 5.93306 3.18751 0.057236 -0.131050 -0.115541
9.22923 1.25375 1.80161 -0.020989 -0.001927 0.029958
5.97283 7.45092 9.43384 0.006752 -0.023932 0.018965
3.80924 5.88140 9.25678 -0.107760 -0.118191 -0.045333
4.78911 4.61784 1.12032 -0.149181 0.034686 0.099180
2.04383 1.02949 3.46698 -0.038768 -0.110421 0.002241
2.33050 1.57476 1.02593 -0.032198 0.135930 -0.036118
3.69453 3.10136 9.22799 0.042874 -0.120382 0.058173
5.58565 3.97622 6.55908 0.038793 0.068076 0.058235
6.07190 8.16474 1.69652 -0.071837 0.137918 0.021481
6.19925 6.61067 5.61058 0.030784 0.048363 -0.047581
4.21232 0.45640 8.50628 0.013073 -0.050115 -0.020533
5.12021 1.64120 0.76807 -0.063512 0.007505 0.002501
8.14644 7.53327 3.42810 0.102198 0.096814 0.002778
6.14066 2.35560 8.63287 0.072602 -0.005912 -0.054091
5.37287 1.30432 6.32613 0.055431 -0.056370 -0.001820
0.50716 6.62912 9.39959 -0.089657 -0.010027 -0.063573
1.47671 1.48072 8.74427 -0.120552 0.063982 0.013263
8.81188 6.86632 7.63550 -0.019431 -0.013907 -0.018338
1.02030 7.93311 1.44100 0.031575 0.018508 -0.059115
7.74676 2.46438 6.59233 0.021954 -0.032954 -0.017658
9.29445 2.57933 8.74037 -0.011403 -0.029475 -0.002317
6.81992 5.29338 2.82026 -0.060644 0.019812 0.114232
4.93127 8.34534 4.13039 -0.076076 0.023056 0.023202
5.01779 8.71140 6.80879 -0.016850 0.000807 0.029665
9.84060 8.56178 5.25184 -0.021947 0.062346 0.056388
3.52397 8.85671 1.98727 0.032627 0.018894 -0.029200
5.72414 0.29746 2.87911 -0.055511 0.003106 0.022800
0.82982 5.84963 6.64500 -0.085638 -0.004634 -0.013744
9.97694 3.53575 6.29263 -0.008682 0.088059 0.046170
8.96399 5.35559 4.59887 0.073756 -0.086410 0.099551
2.81212 2.72806 5.31421 0.023785 -0.049876 0.139335
9.71597 0.63391 0.33089 -0.036780 -0.013204 -0.064584
6.76360 9.99175 9.56635 -0.044068 0.060418 0.007413
9.29043 0.08923 3.20291 -0.023213 -0.059686 0.022936
1.76625 4.15996 0.14183 0.038841 0.155953 0.050305
9.27952 10.02812 7.84313 0.038342 0.031999 -0.059525
3.99548 5.53628 3.68994 0.107001 -0.029565 -0.061209
7.22135 9.40456 5.30453 0.051763 0.017584 -0.068349
9.40903 5.62143 1.72550 -0.032585 -0.055721 0.058195
8.58379 8.11813 0.41997 0.051006 -0.074827 -0.003772
3.16815 0.01824 5.74690 0.033328 0.023548 0.019605
1.35744 4.49668 4.33288 0.042254 -0.170086 0.091178
1.21486 8.36236 7.37877 -0.052412 0.090363 0.045152
5.44867 2.95793 3.16317 -0.050538 -0.077266 -0.029143
7.68699 2.02222 1.65421 -0.025140 -0.055667 0.024663
0.70861 0.89314 5.88526 -0.057937 0.079111 -0.052399
3.69733 5.00300 5.02265 0.002174 -0.041137 -0.166490
2.60499 4.03364 4.94173 -0.023876 0.032701 -0.167843
8.98466 9.06269 0.29167 -0.005116 -0.019869 -0.027994
3.16958 9.30798 5.20977 0.021422 -0.026943 -0.008112
2.05450 8.04437 6.88735 0.001654 0.038771 0.018503
5.03459 2.65678 4.04551 -0.042231 0.087406 0.061636
7.68568 2.71983 0.89821 0.001647 0.036166 -0.003830
0.03046 1.65409 5.99087 0.057168 -0.066228 -0.018905
6.94008 9.65840 8.53198 -0.038744 -0.005700 0.046639
9.35576 0.83548 4.02556 0.045886 0.000838 -0.013793
1.30622 4.71066 9.47216 0.068437 0.079712 0.079682
8.41198 0.40927 7.45758 -0.044006 0.055254 0.006022
4.36100 6.55333 3.79946 0.074497 0.069990 -0.056571
7.62913 9.60142 6.29721 -0.030370 -0.031957 -0.043746
0.11999 5.10138 2.14752 0.040492 0.042992 -0.070987
7.62791 0.44498 9.83635 -0.001783 -0.027696 -0.013021
0.18126 9.90583 3.14564 -0.004118 -0.054128 0.000993
1.18098 4.32739 1.03254 -0.095069 0.031870 0.252250
8.94003 9.15512 8.40493 -0.051305 0.014259 0.055956
3.08037 5.62865 3.06626 -0.027110 -0.087729 -0.117403
6.75602 0.16703 4.94011 0.004168 -0.057898 0.045684
8.89531 4.93434 1.02946 0.068673 -0.028911 0.073320
3.51200 5.75314 5.68694 -0.066235 0.101483 0.037199
0.97637 3.77537 3.67493 0.025111 0.039541 -0.001559
-----------------------------------------------------------------------------------
total drift: -0.009509 0.011821 -0.010570
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.4895293152 eV
energy without entropy= -629.4344253376 energy(sigma->0) = -629.47116132
d Force = 0.3519794E-01[ 0.143E-01, 0.561E-01] d Energy = 0.3547231E-01-0.274E-03
d Force =-0.1902746E+01[-0.183E+01,-0.198E+01] d Ewald =-0.1902627E+01-0.119E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.035472 1 .order -0.035198 -0.056114 -0.014282
(g-gl).g = 0.974E-01 g.g = 0.981E-01 gl.gl = 0.115E+00
g(Force) = 0.981E-01 g(Stress)= 0.000E+00 ortho = 0.343E-02
gamma = 0.85066
trial = 0.55557
opt step = 0.73586 (harmonic = 0.74525) maximal distance =0.03115157
next E = -629.491856 (d E = -0.03780)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.1478848E-02 (-0.2257230E+00)
number of electron 379.0000102 magnetization
augmentation part 18.6757034 magnetization
free energy = -0.629488058569E+03 energy without entropy= -0.629432947217E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 2) ---------------------------------------
eigenvalue-minimisations : 4440
total energy-change (2. order) :-0.4342392E-02 (-0.5040990E-02)
number of electron 379.0000102 magnetization
augmentation part 18.6761908 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8717
0.8717
free energy = -0.629492400961E+03 energy without entropy= -0.629437291053E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 3) ---------------------------------------
eigenvalue-minimisations : 4616
total energy-change (2. order) : 0.3563855E-03 (-0.9312541E-04)
number of electron 379.0000102 magnetization
augmentation part 18.6758350 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4258
1.0367 1.8150
free energy = -0.629492044575E+03 energy without entropy= -0.629436935188E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 4) ---------------------------------------
eigenvalue-minimisations : 4496
total energy-change (2. order) : 0.1412952E-03 (-0.7158281E-04)
number of electron 379.0000102 magnetization
augmentation part 18.6753076 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2982
2.0236 0.9564 0.9147
free energy = -0.629491903280E+03 energy without entropy= -0.629436793501E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 5) ---------------------------------------
eigenvalue-minimisations : 4392
total energy-change (2. order) :-0.1199364E-04 (-0.1777065E-04)
number of electron 379.0000102 magnetization
augmentation part 18.6754063 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2880
2.2639 1.0268 1.0268 0.8345
free energy = -0.629491915274E+03 energy without entropy= -0.629436805762E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 6) ---------------------------------------
eigenvalue-minimisations : 4024
total energy-change (2. order) :-0.6318623E-06 (-0.4766600E-05)
number of electron 379.0000102 magnetization
augmentation part 18.6754063 magnetization
free energy = -0.629491915906E+03 energy without entropy= -0.629436806586E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
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6 -86.3863 7 -86.3802 8 -86.3106 9 -86.4904 10 -86.7128
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31 -72.4248 32 -72.9074 33 -72.6794 34 -73.0899 35 -72.8565
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51 -72.9530 52 -72.6730 53 -72.5760 54 -72.7070 55 -73.0011
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86 -34.3735 87 -34.4581 88 -34.3507 89 -34.3006 90 -33.7124
91 -34.1949 92 -34.1002 93 -35.5113 94 -35.4626
E-fermi : 4.2493 XC(G=0): -9.0558 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4206.07193 -4043.03850 -3647.59634 463.69933 -290.81419 271.16699
Hartree 2654.90949 2596.13628 2861.42012 50.42867 -214.72066 97.97669
E(xc) -1642.23145 -1641.36925 -1641.78827 0.48750 -0.28695 0.68564
Local -3729.33069 -3760.41517 -4427.93679 -471.70172 504.31982 -345.72082
n-local -107.08782 -102.96285 -96.82468 15.25048 0.55423 -2.12698
augment 91.38911 88.50710 86.28226 -3.73775 -0.65075 -0.88080
Kinetic 6466.09933 6391.12582 6390.17712 -63.39551 0.13785 -29.29184
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 5.0537034 5.3611020 1.1110877 -8.9689930 -1.4606434 -8.1911180
in kB 7.7203895 8.1899930 1.6973750 -13.7016586 -2.2313806 -12.5133226
external PRESSURE = 5.8692525 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.483E+02 -.102E+03 -.248E+02 0.320E-12 0.782E-13 -.320E-12 -.484E+02 0.102E+03 0.248E+02 0.262E-01 -.141E-02 0.677E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.13362 6.45337 8.52678 0.191284 0.122205 -0.039083
7.97829 5.47709 8.31215 0.138429 0.121238 -0.016818
3.59688 4.51673 -0.00156 0.145886 -0.089408 0.040770
2.10232 8.22450 2.67134 -0.034722 0.007486 -0.003364
6.87251 8.38099 0.28289 0.172912 0.088097 0.116327
6.26582 5.46081 6.79214 0.004357 0.020018 -0.216859
2.15781 1.22884 5.09375 0.098696 0.113284 0.151278
5.31258 4.61455 2.71860 -0.018361 -0.009032 -0.064812
5.44812 1.09485 9.44002 0.005434 -0.126236 -0.161683
0.14347 4.91731 5.45374 0.020243 0.030746 -0.026344
4.40035 0.10067 6.90751 -0.048345 -0.040805 -0.009798
2.25344 2.45817 9.79719 0.168438 -0.098579 0.063252
10.03417 1.12791 8.94338 0.013674 0.008802 -0.074259
8.59206 8.87818 4.21866 0.027158 -0.112137 0.019260
6.01737 1.72408 2.13732 -0.036695 0.053386 0.018532
9.95449 7.07963 0.68958 -0.073764 -0.111077 -0.036270
8.79778 3.46535 7.43616 -0.024084 -0.018387 0.050470
6.18194 2.52821 7.01578 -0.083652 0.076673 0.102032
1.38189 2.03588 2.31213 0.021577 0.015228 0.000622
5.87336 8.21105 5.46605 0.030011 -0.054486 -0.029127
0.24894 9.50509 6.50095 0.065596 -0.018207 0.010430
5.03015 8.99640 2.63119 0.013786 -0.131804 -0.144620
0.28953 6.93915 7.78219 -0.050536 -0.015215 0.037283
8.28824 5.93192 3.18686 0.094964 -0.163364 -0.147484
9.22833 1.25268 1.80141 -0.021448 -0.016656 0.019169
5.97170 7.45011 9.43639 -0.046185 -0.088758 -0.048821
3.81391 5.87827 9.25062 -0.167421 -0.181040 0.013490
4.79674 4.61861 1.11927 -0.227001 0.037931 0.044296
2.04353 1.03004 3.46719 -0.046586 -0.100361 -0.024727
2.33040 1.57410 1.02608 -0.053273 0.154550 -0.040870
3.69662 3.09748 9.22923 0.024074 -0.069127 0.067822
5.58465 3.97646 6.55940 0.065009 0.055668 0.073688
6.07293 8.16639 1.69807 -0.125496 0.163403 0.083573
6.20071 6.61072 5.60728 0.029385 0.035760 -0.015529
4.21225 0.45619 8.50586 0.004601 -0.049213 -0.007110
5.11894 1.64037 0.76752 -0.052522 0.026328 0.102070
8.14916 7.53023 3.42767 0.099468 0.188602 0.029283
6.14033 2.35492 8.63427 0.084574 0.005737 -0.090656
5.37478 1.30227 6.32675 0.073417 -0.017580 -0.006207
0.50686 6.62724 9.39737 -0.095899 -0.002222 -0.064821
1.47607 1.48393 8.74443 -0.166024 0.049786 0.003772
8.81182 6.86826 7.63373 -0.048276 -0.037735 -0.008291
1.01952 7.93301 1.43895 0.049629 0.025435 -0.051841
7.74690 2.46508 6.59174 0.016501 -0.028521 -0.011702
9.29217 2.57951 8.74207 -0.023818 -0.000316 -0.031175
6.81983 5.29373 2.82154 -0.103819 0.007140 0.111487
4.92864 8.34611 4.13218 -0.078033 0.030213 -0.003938
5.01820 8.71264 6.80848 -0.012203 -0.031613 0.040644
9.84082 8.56311 5.25219 -0.038220 0.049382 0.034917
3.52342 8.85608 1.98709 0.051083 0.028717 -0.019743
5.72216 0.29918 2.88166 -0.045365 0.028920 0.017963
0.82922 5.85196 6.64221 -0.094493 -0.035185 -0.035221
9.97948 3.53477 6.29501 -0.022114 0.109260 0.037367
8.96379 5.35236 4.59564 0.084033 -0.101780 0.151503
2.81315 2.72882 5.31643 0.021056 -0.085941 0.132707
9.71581 0.63358 0.33002 -0.046785 -0.011197 -0.038437
6.76236 9.99077 9.56738 -0.042864 0.081505 0.022274
9.29013 0.08786 3.20261 -0.017391 -0.055645 0.014696
1.77087 4.16225 0.14605 0.033238 0.163380 -0.021985
9.27778 10.02778 7.84224 0.067494 0.066397 -0.055780
3.99293 5.53631 3.68937 0.121167 -0.042774 -0.027199
7.22090 9.40380 5.30411 0.062134 0.027069 -0.092111
9.40963 5.62001 1.72569 -0.024626 -0.048375 0.030126
8.58299 8.11737 0.42025 0.048812 -0.076317 -0.015647
3.16817 0.01952 5.74781 0.026669 0.015463 -0.001677
1.35738 4.49559 4.33427 0.063126 -0.172749 0.092954
1.21414 8.36323 7.37925 -0.052953 0.107366 0.045062
5.44807 2.95961 3.16268 -0.046449 -0.104560 -0.034639
7.68614 2.02165 1.65573 -0.011642 -0.055505 0.013420
0.70970 0.89294 5.88527 -0.150118 0.162913 -0.034932
3.69618 5.00524 5.02410 0.022373 -0.145622 -0.264563
2.60546 4.03352 4.94419 -0.037179 0.062403 -0.183166
8.98465 9.06135 0.28940 -0.016764 -0.023396 -0.025396
3.16956 9.30953 5.20969 0.024028 -0.019432 0.000572
2.05463 8.04650 6.88906 0.012206 0.036617 0.013538
5.03514 2.65812 4.04513 -0.046295 0.080789 0.071313
7.68405 2.71948 0.90001 0.006672 0.040464 -0.007085
0.02855 1.65456 5.99047 0.124929 -0.132951 -0.031160
6.93771 9.65663 8.53359 -0.034433 -0.004398 0.029225
9.35577 0.83343 4.02609 0.049073 -0.001156 -0.020265
1.30926 4.71350 9.47590 0.086704 0.066946 0.105374
8.41127 0.41009 7.45684 -0.055440 0.054617 0.003260
4.35936 6.55221 3.79847 0.082575 0.102795 -0.055305
7.62947 9.59926 6.29677 -0.031974 -0.027640 -0.045363
0.12144 5.10150 2.14874 0.031340 0.049623 -0.071815
7.62733 0.44481 9.83624 -0.019498 -0.045412 -0.016811
0.18113 9.90411 3.14350 -0.013337 -0.052286 0.006464
1.18671 4.33224 1.03601 -0.103775 0.030574 0.278934
8.93883 9.15496 8.40380 -0.057640 0.006010 0.062243
3.07817 5.62955 3.06668 -0.043535 -0.092380 -0.126849
6.75612 0.16677 4.93883 0.013266 -0.069640 0.057169
8.89863 4.93103 1.02906 0.070175 -0.023240 0.080479
3.51032 5.75376 5.68537 -0.086831 0.199032 0.114364
0.97820 3.77360 3.67663 0.016628 0.031501 -0.014119
-----------------------------------------------------------------------------------
total drift: -0.016915 0.011831 -0.016240
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.4919159058 eV
energy without entropy= -629.4368065855 energy(sigma->0) = -629.47354613
d Force = 0.2323375E-02[ 0.123E-04, 0.463E-02] d Energy = 0.2386591E-02-0.632E-04
d Force =-0.5862944E+00[-0.579E+00,-0.594E+00] d Ewald =-0.5862906E+00-0.381E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.3819846E-02 (-0.2222242E+01)
number of electron 379.0000137 magnetization
augmentation part 18.6734949 magnetization
free energy = -0.629488095428E+03 energy without entropy= -0.629432953121E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 2) ---------------------------------------
eigenvalue-minimisations : 4440
total energy-change (2. order) :-0.4240203E-01 (-0.4827861E-01)
number of electron 379.0000136 magnetization
augmentation part 18.6781291 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8173
0.8173
free energy = -0.629530497462E+03 energy without entropy= -0.629475358817E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 3) ---------------------------------------
eigenvalue-minimisations : 4648
total energy-change (2. order) : 0.3009374E-02 (-0.8091846E-03)
number of electron 379.0000136 magnetization
augmentation part 18.6757888 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4635
1.0163 1.9108
free energy = -0.629527488088E+03 energy without entropy= -0.629472348989E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 4) ---------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) : 0.1415121E-02 (-0.8452557E-03)
number of electron 379.0000136 magnetization
augmentation part 18.6733738 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2656
2.0746 0.9588 0.7634
free energy = -0.629526072967E+03 energy without entropy= -0.629470933031E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 5) ---------------------------------------
eigenvalue-minimisations : 4400
total energy-change (2. order) :-0.6217526E-04 (-0.2043937E-03)
number of electron 379.0000136 magnetization
augmentation part 18.6738075 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2268
2.2599 0.8634 0.8920 0.8920
free energy = -0.629526135142E+03 energy without entropy= -0.629470997123E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 6) ---------------------------------------
eigenvalue-minimisations : 4432
total energy-change (2. order) : 0.2842199E-04 (-0.6386856E-04)
number of electron 379.0000136 magnetization
augmentation part 18.6741268 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2440
2.2736 1.0403 1.0403 0.9329 0.9329
free energy = -0.629526106720E+03 energy without entropy= -0.629470969974E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 7) ---------------------------------------
eigenvalue-minimisations : 4288
total energy-change (2. order) : 0.6566341E-05 (-0.6523707E-05)
number of electron 379.0000136 magnetization
augmentation part 18.6741268 magnetization
free energy = -0.629526100154E+03 energy without entropy= -0.629470963141E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
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6 -86.3993 7 -86.3658 8 -86.3128 9 -86.4995 10 -86.7049
11 -87.0006 12 -86.4051 13 -86.5604 14 -85.8644 15 -86.6267
16 -86.4697 17 -86.2195 18 -86.7469 19 -86.0098 20 -86.7114
21 -85.8494 22 -87.0357 23 -86.6191 24 -86.5779 25 -86.3015
26 -73.1552 27 -73.3193 28 -72.8024 29 -72.7681 30 -72.5302
31 -72.4461 32 -72.9193 33 -72.7032 34 -73.1042 35 -72.8782
36 -72.5792 37 -72.5294 38 -72.5730 39 -72.9860 40 -72.4829
41 -72.7580 42 -72.1251 43 -72.6364 44 -72.5785 45 -72.5916
46 -72.6066 47 -73.0135 48 -73.1429 49 -72.1797 50 -72.6633
51 -72.9244 52 -72.6702 53 -72.5575 54 -72.7331 55 -72.9884
56 -73.0167 57 -49.9831 58 -50.2442 59 -50.0559 60 -49.9817
61 -50.7186 62 -49.8799 63 -50.1415 64 -64.8494 65 -65.0557
66 -64.7561 67 -64.7142 68 -64.7786 69 -65.3150 70 -64.6290
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76 -35.7016 77 -36.0858 78 -35.5800 79 -34.4713 80 -34.5171
81 -34.1271 82 -34.4682 83 -34.0421 84 -34.4166 85 -34.3344
86 -34.3696 87 -34.4379 88 -34.3029 89 -34.2739 90 -33.7046
91 -34.1858 92 -34.1374 93 -35.4660 94 -35.4955
E-fermi : 4.2552 XC(G=0): -9.0556 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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band No. band energies occupation
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.820 26.259 0.009 0.016 -0.006 0.017 0.031 -0.011
26.259 36.645 0.013 0.023 -0.008 0.024 0.043 -0.016
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0.031 0.043 -0.003 7.881 0.002 -0.005 14.702 0.003
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4201.82044 -4048.93247 -3640.83613 459.03988 -287.20531 266.56448
Hartree 2654.97636 2596.59682 2866.33346 48.73933 -214.45289 94.01512
E(xc) -1642.22106 -1641.35003 -1641.76517 0.48158 -0.29963 0.67062
Local -3732.97256 -3756.04113 -4439.46432 -465.80131 500.87447 -336.94112
n-local -106.65082 -103.24520 -96.75499 15.10916 0.91497 -2.07699
augment 91.34744 88.54032 86.24996 -3.72595 -0.68844 -0.88626
Kinetic 6465.33697 6391.98857 6389.75736 -62.91310 -0.59291 -29.03555
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 5.3735553 4.9345447 0.8978298 -9.0704088 -1.4497316 -7.6897123
in kB 8.2090174 7.5383543 1.3715874 -13.8565885 -2.2147110 -11.7473404
external PRESSURE = 5.7063197 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.237E+02 0.162E+02 0.625E+02 -.217E+02 -.191E+02 -.665E+02 -.200E+01 0.286E+01 0.406E+01 0.171E-02 -.103E-04 0.203E-02
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-----------------------------------------------------------------------------------------------
0.483E+02 -.102E+03 -.242E+02 0.266E-12 -.256E-12 -.497E-12 -.483E+02 0.102E+03 0.242E+02 0.510E-04 -.245E-01 0.938E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.14247 6.46007 8.51284 -0.040896 -0.015807 0.025096
7.98069 5.48325 8.31239 0.112409 0.085980 -0.051026
3.61206 4.51077 -0.00180 0.134370 0.027458 -0.019237
2.09661 8.22729 2.66778 0.003933 0.013016 -0.026358
6.87085 8.37765 0.28690 0.130050 0.150412 0.087147
6.27242 5.46195 6.78241 0.014152 0.009946 -0.183108
2.15940 1.23410 5.09561 0.035200 0.023852 0.111474
5.30923 4.61853 2.72116 0.050041 -0.130226 -0.120797
5.44329 1.09127 9.43963 0.052221 -0.006245 -0.056506
0.13980 4.91525 5.45048 0.144203 -0.042673 0.105103
4.40079 0.10051 6.90800 -0.028031 -0.014975 -0.056779
2.25766 2.45963 9.79963 -0.007603 0.003210 0.073478
10.02958 1.13066 8.94049 0.027648 -0.021862 -0.040958
8.59249 8.87149 4.21721 0.057909 0.049575 0.094576
6.01617 1.72705 2.13766 -0.145511 -0.065003 0.033144
9.95201 7.07577 0.68270 0.016297 -0.131660 0.037474
8.79648 3.46721 7.43639 0.006910 -0.044969 0.070126
6.17986 2.52852 7.02092 0.031114 0.051914 -0.073686
1.37410 2.03299 2.30929 0.078549 -0.006925 0.057999
5.87245 8.21056 5.46475 0.021876 0.030777 -0.051118
0.25019 9.50749 6.50070 0.003825 0.084372 -0.016888
5.02766 9.00042 2.63388 -0.076595 -0.070568 -0.022503
0.28728 6.94113 7.77558 -0.036741 -0.002460 0.033172
8.28829 5.92391 3.18076 0.112559 -0.015119 0.024939
9.22506 1.24907 1.80135 0.008901 -0.073608 -0.020377
5.96707 7.44521 9.44251 0.042437 0.016015 0.062249
3.82289 5.86390 9.23287 -0.018273 -0.183927 -0.020699
4.81271 4.62195 1.11745 -0.265221 0.036772 -0.000946
2.04134 1.02880 3.46713 -0.051366 -0.027157 0.001779
2.32859 1.57658 1.02537 -0.070613 0.088487 0.042206
3.70345 3.08409 9.23481 0.043890 0.030639 0.058450
5.58359 3.97876 6.56246 0.069228 0.007427 0.077874
6.07240 8.17593 1.70501 -0.016602 0.065793 -0.001325
6.20582 6.61188 5.59713 0.030810 -0.011543 0.001915
4.21220 0.45416 8.50442 -0.052885 -0.053134 0.021289
5.11372 1.63868 0.76881 0.010691 0.003037 0.089513
8.16000 7.52668 3.42725 0.065594 -0.074025 -0.066816
6.14178 2.35309 8.63580 0.052352 -0.037129 0.000848
5.38249 1.29574 6.32840 0.076704 0.074330 0.028615
0.50325 6.62164 9.38898 -0.112420 0.007630 0.006236
1.46945 1.49477 8.74500 -0.108215 0.054890 0.005817
8.81024 6.87286 7.62827 -0.078345 -0.029993 -0.009962
1.01864 7.93345 1.43145 0.005447 -0.024124 -0.085747
7.74779 2.46633 6.58967 -0.090896 0.014220 0.035788
9.28481 2.58004 8.74617 -0.064747 0.066506 -0.074116
6.81662 5.29497 2.82848 -0.099253 0.017356 0.092417
4.91869 8.34923 4.13734 -0.055795 0.038640 -0.071784
5.01906 8.71540 6.80875 0.025554 -0.133645 0.032360
9.84038 8.56842 5.25422 -0.027661 -0.020155 0.002245
3.52327 8.85505 1.98601 0.002424 0.021164 -0.008719
5.71504 0.30507 2.88967 -0.042073 0.028278 -0.012766
0.82478 5.85781 6.63298 -0.083997 -0.019291 -0.040871
9.98630 3.53501 6.30308 -0.064377 0.149336 0.027463
8.96561 5.33995 4.59046 -0.047643 -0.040621 0.047791
2.81677 2.72861 5.32676 0.040550 0.077437 0.065806
9.71401 0.63228 0.32637 -0.085945 -0.007676 0.039449
6.75749 9.99020 9.57105 0.004942 -0.006243 0.050730
9.28876 0.08222 3.20213 0.019203 -0.015461 -0.018084
1.78543 4.17366 0.15785 -0.017037 0.020691 0.074639
9.27459 10.02866 7.83803 0.013373 0.060058 0.023461
3.98890 5.53518 3.68693 0.030150 0.059253 -0.080510
7.22135 9.40234 5.30026 0.049775 -0.067321 -0.074777
9.41070 5.61445 1.72710 0.043937 0.005877 -0.077198
8.58200 8.11296 0.42064 -0.000112 -0.026283 -0.048673
3.16901 0.02372 5.75041 -0.028280 -0.053442 -0.071988
1.35900 4.48745 4.34102 0.002966 -0.067682 0.030697
1.21052 8.36887 7.38196 0.067880 0.019540 0.032360
5.44499 2.96156 3.16023 -0.082017 -0.012466 0.022378
7.68331 2.01836 1.66057 0.019240 0.037644 -0.089662
0.70862 0.89700 5.88431 -0.019844 0.006568 -0.041384
3.69343 5.00767 5.02081 0.040380 0.034584 -0.036613
2.60577 4.03494 4.94622 0.028462 -0.107174 -0.088764
8.98415 9.05675 0.28200 -0.028121 -0.043592 -0.010318
3.17017 9.31353 5.20948 0.027491 0.036217 0.034073
2.05535 8.05379 6.89450 -0.037759 0.057607 0.052140
5.03544 2.66438 4.04607 -0.033281 0.058359 0.055093
7.67943 2.71959 0.90512 0.024041 -0.013521 0.044467
0.02648 1.65216 5.98840 0.024648 -0.009229 -0.014184
6.92975 9.65128 8.53918 -0.018035 -0.001332 -0.011118
9.35722 0.82735 4.02706 0.053139 -0.021792 -0.044848
1.32067 4.72374 9.48992 0.085868 0.092984 0.084080
8.40757 0.41405 7.45477 -0.030933 0.026391 0.001865
4.35690 6.55186 3.79397 0.063848 0.089965 -0.059154
7.62957 9.59214 6.29417 -0.026438 -0.012701 -0.046883
0.12660 5.10328 2.15030 0.027382 0.053683 -0.051574
7.62507 0.44301 9.83544 -0.032306 -0.048097 -0.017202
0.18037 9.89755 3.13738 -0.040735 -0.040938 0.018806
1.20060 4.34736 1.05418 0.043110 -0.026320 0.108249
8.93363 9.15467 8.40226 -0.023208 0.083245 0.006323
3.07047 5.62956 3.06429 0.033226 -0.096850 -0.093946
6.75681 0.16404 4.93669 0.004602 -0.022680 0.043571
8.91040 4.92064 1.03018 0.038939 -0.057907 0.050165
3.50288 5.76126 5.68402 -0.042602 0.023118 -0.043018
0.98407 3.76929 3.68120 -0.022037 -0.038703 -0.073946
-----------------------------------------------------------------------------------
total drift: -0.027658 -0.013782 0.017880
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.5261001542 eV
energy without entropy= -629.4709631412 energy(sigma->0) = -629.50772115
d Force = 0.3408794E-01[ 0.182E-01, 0.500E-01] d Energy = 0.3418425E-01-0.963E-04
d Force =-0.5117613E+01[-0.498E+01,-0.525E+01] d Ewald =-0.5117731E+01 0.118E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.034184 1 .order -0.034088 -0.049957 -0.018219
(g-gl).g = 0.879E-01 g.g = 0.844E-01 gl.gl = 0.981E-01
g(Force) = 0.844E-01 g(Stress)= 0.000E+00 ortho = 0.681E-04
gamma = 0.89643
trial = 0.59163
opt step = 0.92187 (harmonic = 0.93123) maximal distance =0.02830931
next E = -629.531202 (d E = -0.03929)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.6750746E-02 (-0.6924818E+00)
number of electron 379.0000156 magnetization
augmentation part 18.6730866 magnetization
free energy = -0.629519355974E+03 energy without entropy= -0.629464201132E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 2) ---------------------------------------
eigenvalue-minimisations : 4432
total energy-change (2. order) :-0.1323029E-01 (-0.1504447E-01)
number of electron 379.0000156 magnetization
augmentation part 18.6747044 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8180
0.8180
free energy = -0.629532586264E+03 energy without entropy= -0.629477433755E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 3) ---------------------------------------
eigenvalue-minimisations : 4648
total energy-change (2. order) : 0.9366220E-03 (-0.2509413E-03)
number of electron 379.0000156 magnetization
augmentation part 18.6739285 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4649
1.0162 1.9137
free energy = -0.629531649642E+03 energy without entropy= -0.629476496793E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 4) ---------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) : 0.4409838E-03 (-0.2658934E-03)
number of electron 379.0000156 magnetization
augmentation part 18.6731152 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2623
2.0734 0.9599 0.7536
free energy = -0.629531208659E+03 energy without entropy= -0.629476055350E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 5) ---------------------------------------
eigenvalue-minimisations : 4408
total energy-change (2. order) :-0.1833592E-04 (-0.6426511E-04)
number of electron 379.0000156 magnetization
augmentation part 18.6732342 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2231
2.2598 0.8638 0.8843 0.8843
free energy = -0.629531226995E+03 energy without entropy= -0.629476074751E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 6) ---------------------------------------
eigenvalue-minimisations : 4376
total energy-change (2. order) : 0.9536314E-05 (-0.2022529E-04)
number of electron 379.0000156 magnetization
augmentation part 18.6733611 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2407
2.2765 1.0306 1.0306 0.9330 0.9330
free energy = -0.629531217458E+03 energy without entropy= -0.629476065896E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 7) ---------------------------------------
eigenvalue-minimisations : 2704
total energy-change (2. order) : 0.2157631E-05 (-0.1977837E-05)
number of electron 379.0000156 magnetization
augmentation part 18.6733611 magnetization
free energy = -0.629531215301E+03 energy without entropy= -0.629476063633E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.8723 2 -84.9090 3 -86.8395 4 -86.0515 5 -86.5113
6 -86.4072 7 -86.3571 8 -86.3150 9 -86.5043 10 -86.7013
11 -86.9918 12 -86.4025 13 -86.5494 14 -85.8514 15 -86.6209
16 -86.4853 17 -86.2160 18 -86.7519 19 -86.0100 20 -86.7095
21 -85.8379 22 -87.0295 23 -86.6199 24 -86.5937 25 -86.3022
26 -73.1635 27 -73.2904 28 -72.8088 29 -72.7549 30 -72.5296
31 -72.4582 32 -72.9257 33 -72.7164 34 -73.1126 35 -72.8901
36 -72.5695 37 -72.5347 38 -72.5794 39 -72.9795 40 -72.4913
41 -72.7492 42 -72.1316 43 -72.6318 44 -72.5675 45 -72.5823
46 -72.6249 47 -73.0062 48 -73.1465 49 -72.1727 50 -72.6533
51 -72.9083 52 -72.6687 53 -72.5474 54 -72.7488 55 -72.9811
56 -73.0057 57 -49.9835 58 -50.2362 59 -50.0519 60 -49.9764
61 -50.7316 62 -49.8681 63 -50.1579 64 -64.8637 65 -65.0496
66 -64.7581 67 -64.7167 68 -64.7748 69 -65.3221 70 -64.6161
71 -64.7169 72 -29.9082 73 -35.6772 74 -36.0413 75 -35.7265
76 -35.6967 77 -36.0833 78 -35.5911 79 -34.4742 80 -34.5026
81 -34.1185 82 -34.4529 83 -34.0485 84 -34.4056 85 -34.3517
86 -34.3675 87 -34.4260 88 -34.2771 89 -34.2578 90 -33.7009
91 -34.1803 92 -34.1599 93 -35.4417 94 -35.5141
E-fermi : 4.2589 XC(G=0): -9.0555 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2848 2.00000
2 -18.0133 2.00000
3 -17.8671 2.00000
4 -17.7477 2.00000
5 -17.6368 2.00000
6 -17.6225 2.00000
7 -17.5356 2.00000
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11 -17.1614 2.00000
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31 -15.8167 2.00000
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35 -13.0030 2.00000
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52 -6.6710 2.00000
53 -6.5968 2.00000
54 -6.5338 2.00000
55 -6.3897 2.00000
56 -6.1990 2.00000
57 -6.1540 2.00000
58 -5.9404 2.00000
59 -5.7854 2.00000
60 -5.6094 2.00000
61 -5.4395 2.00000
62 -5.3563 2.00000
63 -5.2770 2.00000
64 -5.0849 2.00000
65 -4.8996 2.00000
66 -4.8406 2.00000
67 -4.7961 2.00000
68 -4.6856 2.00000
69 -4.5931 2.00000
70 -4.5576 2.00000
71 -4.4349 2.00000
72 -4.3941 2.00000
73 -4.3350 2.00000
74 -4.2594 2.00000
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77 -4.0073 2.00000
78 -3.9641 2.00000
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80 -3.8132 2.00000
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89 -3.2874 2.00000
90 -3.2278 2.00000
91 -3.1789 2.00000
92 -3.1092 2.00000
93 -3.0831 2.00000
94 -3.0253 2.00000
95 -2.9072 2.00000
96 -2.8691 2.00000
97 -2.8001 2.00000
98 -2.7552 2.00000
99 -2.6962 2.00000
100 -2.6729 2.00000
101 -2.6115 2.00000
102 -2.5670 2.00000
103 -2.5087 2.00000
104 -2.4033 2.00000
105 -2.3239 2.00000
106 -2.2521 2.00000
107 -2.2326 2.00000
108 -2.1702 2.00000
109 -2.0847 2.00000
110 -2.0730 2.00000
111 -1.9856 2.00000
112 -1.9006 2.00000
113 -1.8728 2.00000
114 -1.8384 2.00000
115 -1.7701 2.00000
116 -1.6918 2.00000
117 -1.6654 2.00000
118 -1.6333 2.00000
119 -1.5978 2.00000
120 -1.5515 2.00000
121 -1.5120 2.00000
122 -1.4210 2.00000
123 -1.3770 2.00000
124 -1.3692 2.00000
125 -1.3083 2.00000
126 -1.2500 2.00000
127 -1.2289 2.00000
128 -1.1442 2.00000
129 -1.1127 2.00000
130 -1.0588 2.00000
131 -1.0303 2.00000
132 -0.9808 2.00000
133 -0.9656 2.00000
134 -0.9039 2.00000
135 -0.8600 2.00000
136 -0.8081 2.00000
137 -0.7941 2.00000
138 -0.7561 2.00000
139 -0.7130 2.00000
140 -0.6457 2.00000
141 -0.6177 2.00000
142 -0.5488 2.00000
143 -0.5234 2.00000
144 -0.5113 2.00000
145 -0.4870 2.00000
146 -0.4350 2.00000
147 -0.4046 2.00000
148 -0.3884 2.00000
149 -0.3779 2.00000
150 -0.2999 2.00000
151 -0.2883 2.00000
152 -0.2109 2.00000
153 -0.1298 2.00000
154 -0.1264 2.00000
155 -0.0740 2.00000
156 -0.0541 2.00000
157 -0.0037 2.00000
158 0.0154 2.00000
159 0.0477 2.00000
160 0.1516 2.00000
161 0.1826 2.00000
162 0.2009 2.00000
163 0.2904 2.00000
164 0.3081 2.00000
165 0.3740 2.00000
166 0.4441 2.00000
167 0.4748 2.00000
168 0.4921 2.00000
169 0.5396 2.00000
170 0.6183 2.00000
171 0.6679 2.00000
172 0.7294 2.00000
173 0.7565 2.00000
174 0.7968 2.00000
175 0.8955 2.00000
176 0.9100 2.00000
177 1.0724 2.00000
178 1.1744 2.00000
179 1.2815 2.00000
180 1.3570 2.00000
181 1.5726 2.00000
182 1.6050 2.00000
183 1.7482 2.00000
184 1.7898 2.00000
185 1.9249 2.00000
186 2.3542 2.00000
187 2.5858 2.00000
188 2.9687 2.00000
189 3.4392 2.00000
190 4.2648 0.95033
191 5.3598 -0.00000
192 6.0189 -0.00000
193 6.1140 -0.00000
194 6.6672 -0.00000
195 6.8647 -0.00000
196 6.9947 -0.00000
197 7.0073 -0.00000
198 7.1787 -0.00000
199 7.3890 -0.00000
200 7.5370 -0.00000
201 7.8900 -0.00000
202 8.0037 -0.00000
203 8.0460 -0.00000
204 8.1164 -0.00000
205 8.2564 -0.00000
206 8.2907 -0.00000
207 8.3745 -0.00000
208 8.4234 -0.00000
209 8.4718 -0.00000
210 8.6294 -0.00000
211 8.7227 -0.00000
212 8.7627 -0.00000
213 8.8158 -0.00000
214 8.8870 -0.00000
215 8.9507 -0.00000
216 8.9759 -0.00000
217 9.0592 -0.00000
218 9.1236 -0.00000
219 9.1743 -0.00000
220 9.2797 -0.00000
221 9.3114 -0.00000
222 9.3507 -0.00000
223 9.4937 -0.00000
224 9.5415 -0.00000
225 9.5538 -0.00000
226 9.5921 0.00000
227 9.6750 0.00000
228 9.7296 0.00000
229 9.8475 0.00000
230 9.9015 0.00000
231 9.9383 0.00000
232 10.0083 0.00000
233 10.0842 0.00000
234 10.1073 0.00000
235 10.1703 0.00000
236 10.2667 0.00000
237 10.3201 0.00000
238 10.3556 0.00000
239 10.4314 0.00000
240 10.4679 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2777 2.00000
2 -18.0118 2.00000
3 -17.8715 2.00000
4 -17.7945 2.00000
5 -17.6348 2.00000
6 -17.5884 2.00000
7 -17.5244 2.00000
8 -17.4321 2.00000
9 -17.4032 2.00000
10 -17.2478 2.00000
11 -17.1654 2.00000
12 -17.1321 2.00000
13 -17.0329 2.00000
14 -16.8858 2.00000
15 -16.8461 2.00000
16 -16.8241 2.00000
17 -16.8103 2.00000
18 -16.7467 2.00000
19 -16.7011 2.00000
20 -16.6605 2.00000
21 -16.5842 2.00000
22 -16.5695 2.00000
23 -16.5015 2.00000
24 -16.4108 2.00000
25 -16.3858 2.00000
26 -16.3131 2.00000
27 -16.2621 2.00000
28 -16.2279 2.00000
29 -16.2126 2.00000
30 -16.1488 2.00000
31 -15.8176 2.00000
32 -14.0542 2.00000
33 -13.5004 2.00000
34 -13.3363 2.00000
35 -13.0045 2.00000
36 -12.9923 2.00000
37 -12.8904 2.00000
38 -12.7328 2.00000
39 -12.6043 2.00000
40 -10.0306 2.00000
41 -9.9653 2.00000
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44 -9.2572 2.00000
45 -9.1880 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.819 26.258 0.009 0.016 -0.006 0.018 0.031 -0.011
26.258 36.643 0.013 0.023 -0.008 0.024 0.043 -0.015
0.009 0.013 4.234 -0.001 0.000 7.893 -0.002 0.000
0.016 0.023 -0.001 4.227 0.001 -0.002 7.880 0.002
-0.006 -0.008 0.000 0.001 4.233 0.000 0.002 7.891
0.018 0.024 7.893 -0.002 0.000 14.725 -0.004 -0.000
0.031 0.043 -0.002 7.880 0.002 -0.004 14.701 0.003
-0.011 -0.015 0.000 0.002 7.891 -0.000 0.003 14.721
total augmentation occupancy for first ion, spin component: 1
9.782 -5.013 0.682 3.148 -0.263 -0.276 -1.156 0.119
-5.013 2.943 -0.558 -2.283 0.245 0.203 0.737 -0.098
0.682 -0.558 3.641 1.242 2.096 -1.127 -0.416 -0.778
3.148 -2.283 1.242 4.539 -0.460 -0.422 -1.266 0.126
-0.263 0.245 2.096 -0.460 5.020 -0.779 0.123 -1.631
-0.276 0.203 -1.127 -0.422 -0.779 0.365 0.141 0.289
-1.156 0.737 -0.416 -1.266 0.123 0.141 0.390 -0.033
0.119 -0.098 -0.778 0.126 -1.631 0.289 -0.033 0.550
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4199.47364 -4052.35114 -3637.02401 456.30267 -285.12346 263.95800
Hartree 2654.94344 2596.80279 2869.09680 47.78126 -214.26914 91.81091
E(xc) -1642.21008 -1641.33430 -1641.74727 0.47900 -0.30661 0.66247
Local -3734.89632 -3753.42360 -4445.94748 -462.37357 498.85420 -332.02094
n-local -106.41015 -103.40301 -96.72240 15.00762 1.12342 -2.04168
augment 91.32058 88.55514 86.22982 -3.71836 -0.70961 -0.88880
Kinetic 6464.88561 6392.45486 6389.50237 -62.63209 -1.00574 -28.88442
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 5.5371156 4.6784006 0.7655037 -9.1534662 -1.4369397 -7.4044554
in kB 8.4588835 7.1470507 1.1694368 -13.9834727 -2.1951693 -11.3115620
external PRESSURE = 5.5917903 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.244E+02 0.158E+02 0.624E+02 -.224E+02 -.186E+02 -.665E+02 -.217E+01 0.279E+01 0.410E+01 0.938E-03 -.151E-03 0.130E-02
0.318E+02 0.532E+02 -.948E+02 -.358E+02 -.571E+02 0.983E+02 0.409E+01 0.396E+01 -.360E+01 -.971E-03 0.101E-02 0.118E-02
0.530E+02 -.668E+02 -.379E+02 -.579E+02 0.657E+02 0.380E+02 0.502E+01 0.112E+01 -.229E+00 0.924E-03 0.161E-02 0.156E-02
0.272E+02 0.571E+02 -.753E+02 -.289E+02 -.592E+02 0.846E+02 0.168E+01 0.212E+01 -.939E+01 -.273E-03 -.213E-02 -.722E-03
-.263E+02 0.124E+02 0.146E+02 0.263E+02 -.670E+01 -.162E+02 0.118E+00 -.550E+01 0.165E+01 -.627E-03 -.235E-02 0.960E-03
-.187E+02 -.140E+02 -.607E+02 0.244E+02 0.144E+02 0.673E+02 -.564E+01 -.407E+00 -.680E+01 0.442E-03 0.103E-03 -.385E-03
0.146E+02 0.782E+01 0.256E+01 -.175E+02 -.109E+02 -.454E+00 0.291E+01 0.300E+01 -.201E+01 0.613E-03 0.819E-03 -.162E-03
0.213E+02 -.180E+02 -.112E+02 -.261E+02 0.163E+02 0.160E+02 0.483E+01 0.148E+01 -.494E+01 0.201E-02 0.188E-02 -.465E-03
-.367E+01 0.575E+02 -.263E+02 0.105E+02 -.604E+02 0.273E+02 -.680E+01 0.294E+01 -.103E+01 0.229E-03 -.549E-03 0.454E-03
-.138E+02 -.309E+02 0.463E+02 0.173E+02 0.265E+02 -.481E+02 -.328E+01 0.428E+01 0.197E+01 -.888E-03 0.221E-02 -.213E-02
0.626E+02 0.362E+02 -.138E+02 -.635E+02 -.358E+02 0.105E+02 0.848E+00 -.422E+00 0.315E+01 0.109E-02 -.882E-03 0.143E-02
0.516E+02 -.439E+02 0.587E+00 -.540E+02 0.483E+02 0.304E+01 0.232E+01 -.429E+01 -.355E+01 0.203E-02 -.697E-05 0.119E-02
-.971E+01 0.439E+02 0.717E+01 0.704E+01 -.445E+02 -.978E+01 0.271E+01 0.561E+00 0.259E+01 -.224E-03 -.268E-03 0.121E-02
-.755E+01 -.565E+02 0.340E+02 0.609E+01 0.596E+02 -.314E+02 0.154E+01 -.293E+01 -.240E+01 -.838E-03 -.355E-02 -.169E-02
-.616E+02 -.488E+02 -.385E+02 0.591E+02 0.500E+02 0.393E+02 0.231E+01 -.138E+01 -.780E+00 0.706E-03 0.211E-02 -.832E-03
-.639E+01 0.553E+02 -.311E+02 0.298E+01 -.569E+02 0.334E+02 0.348E+01 0.147E+01 -.223E+01 -.159E-02 -.178E-02 0.106E-02
0.202E+02 -.104E+03 -.538E+02 -.203E+02 0.107E+03 0.532E+02 0.125E+00 -.307E+01 0.697E+00 -.166E-02 0.292E-02 -.333E-03
0.101E+01 -.359E+02 0.357E+02 0.155E+01 0.350E+02 -.335E+02 -.247E+01 0.906E+00 -.239E+01 -.671E-03 0.196E-02 0.849E-03
0.977E+02 -.103E+03 -.125E+02 -.991E+02 0.106E+03 0.131E+02 0.155E+01 -.338E+01 -.491E+00 0.798E-04 0.175E-02 -.475E-03
-.242E+02 0.874E+01 -.256E+02 0.281E+02 -.381E+01 0.241E+02 -.385E+01 -.484E+01 0.143E+01 0.761E-03 -.236E-02 -.108E-03
-.304E+02 -.485E+01 -.137E+02 0.270E+02 0.580E+01 0.177E+02 0.344E+01 -.806E+00 -.405E+01 -.667E-03 -.258E-02 0.327E-04
0.514E+02 0.802E+01 0.291E+02 -.503E+02 -.920E+01 -.296E+02 -.121E+01 0.115E+01 0.545E+00 0.144E-02 -.288E-02 -.224E-02
-.681E+02 -.774E+01 -.250E+02 0.654E+02 0.954E+01 0.239E+02 0.262E+01 -.179E+01 0.115E+01 -.126E-02 -.114E-02 0.667E-03
-.518E+02 0.682E+02 0.601E+02 0.551E+02 -.664E+02 -.644E+02 -.318E+01 -.168E+01 0.438E+01 -.725E-03 -.950E-03 -.122E-02
-.282E+02 -.737E+02 -.716E+02 0.283E+02 0.715E+02 0.752E+02 -.140E+00 0.203E+01 -.360E+01 -.129E-02 0.452E-03 -.207E-04
0.392E+02 0.516E+02 0.997E+01 -.389E+02 -.475E+02 -.764E+01 -.194E+00 -.401E+01 -.221E+01 -.218E-02 -.477E-02 0.349E-02
0.104E+03 -.106E+03 0.303E+02 -.126E+03 0.118E+03 -.333E+02 0.222E+02 -.122E+02 0.297E+01 0.622E-02 -.652E-02 -.673E-02
-.306E+02 -.699E+02 0.151E+02 0.452E+02 0.724E+02 -.218E+02 -.149E+02 -.244E+01 0.665E+01 0.105E-01 0.339E-02 0.129E-02
0.843E+01 0.501E+02 0.648E+02 0.165E+01 -.690E+02 -.757E+02 -.101E+02 0.190E+02 0.109E+02 -.101E-02 -.107E-02 -.180E-02
-.105E+01 0.709E+02 -.505E+02 0.190E+02 -.954E+02 0.551E+02 -.181E+02 0.245E+02 -.451E+01 0.130E-02 0.274E-02 -.138E-02
-.520E+00 -.655E+02 0.959E+02 0.240E+02 0.557E+02 -.119E+03 -.235E+02 0.988E+01 0.229E+02 0.519E-02 -.551E-02 0.513E-02
0.686E+02 -.680E+02 0.331E+02 -.942E+02 0.690E+02 -.464E+02 0.256E+02 -.100E+01 0.134E+02 0.549E-04 0.502E-02 0.386E-03
0.862E+01 0.101E+03 0.293E+02 -.257E+01 -.121E+03 -.211E+02 -.601E+01 0.203E+02 -.830E+01 -.136E-03 0.813E-03 0.317E-02
-.761E+01 0.672E+02 -.429E+01 0.134E+02 -.766E+02 -.151E+02 -.581E+01 0.935E+01 0.194E+02 0.397E-02 -.177E-02 -.618E-02
0.148E+03 0.120E+03 -.740E+02 -.173E+03 -.126E+03 0.878E+02 0.245E+02 0.525E+01 -.138E+02 0.258E-02 -.256E-02 0.820E-03
0.549E+02 -.182E+02 -.458E+02 -.785E+02 0.279E+02 0.506E+02 0.237E+02 -.965E+01 -.467E+01 -.217E-02 0.688E-03 -.828E-04
-.370E+02 -.320E+01 0.572E+02 0.259E+02 0.760E+01 -.687E+02 0.111E+02 -.463E+01 0.113E+02 0.476E-02 -.211E-02 -.161E-02
-.817E+02 -.124E+03 -.890E+02 0.929E+02 0.143E+03 0.107E+03 -.112E+02 -.189E+02 -.176E+02 -.199E-04 0.200E-02 0.171E-02
-.145E+02 -.172E+02 0.126E+03 0.159E+02 0.146E+02 -.151E+03 -.124E+01 0.268E+01 0.252E+02 0.282E-02 -.425E-02 0.267E-02
-.107E+03 0.588E+02 -.557E+02 0.123E+03 -.704E+02 0.609E+02 -.166E+02 0.116E+02 -.513E+01 -.300E-02 -.334E-02 -.210E-02
-.514E+02 0.423E+02 0.603E+02 0.653E+02 -.543E+02 -.844E+02 -.139E+02 0.121E+02 0.241E+02 -.110E-02 0.416E-02 0.206E-02
0.894E+02 -.157E+02 -.737E+01 -.108E+03 0.331E+02 -.498E+01 0.189E+02 -.175E+02 0.123E+02 -.134E-02 0.179E-03 -.148E-02
-.755E+02 0.570E+01 0.803E+00 0.797E+02 0.375E+01 -.766E+01 -.421E+01 -.949E+01 0.676E+01 -.108E-02 -.223E-02 -.178E-02
-.520E+02 0.308E+02 0.146E+03 0.652E+02 -.469E+02 -.169E+03 -.133E+02 0.162E+02 0.226E+02 -.946E-04 0.421E-02 -.102E-02
0.132E+02 -.124E+03 -.122E+03 -.187E+02 0.136E+03 0.142E+03 0.537E+01 -.120E+02 -.197E+02 -.528E-02 0.175E-02 0.316E-02
-.297E+02 0.558E+02 0.595E+02 0.291E+02 -.556E+02 -.644E+02 0.469E+00 -.182E+00 0.502E+01 -.178E-03 0.985E-03 0.122E-02
0.123E+03 0.612E+02 -.656E+01 -.142E+03 -.699E+02 0.968E+01 0.190E+02 0.872E+01 -.323E+01 -.311E-02 -.270E-02 0.157E-02
0.651E+02 0.122E+03 -.108E+03 -.683E+02 -.138E+03 0.128E+03 0.325E+01 0.162E+02 -.202E+02 0.109E-02 0.110E-03 0.264E-02
-.883E+02 0.733E+02 0.531E+02 0.101E+03 -.952E+02 -.555E+02 -.128E+02 0.219E+02 0.240E+01 -.223E-02 -.200E-02 -.674E-04
0.107E+03 0.416E+02 0.117E+03 -.115E+03 -.356E+02 -.140E+03 0.780E+01 -.601E+01 0.225E+02 0.242E-02 -.300E-02 -.180E-02
-.309E+02 -.504E+02 -.639E+02 0.375E+02 0.512E+02 0.836E+02 -.663E+01 -.818E+00 -.197E+02 -.264E-02 0.883E-03 0.864E-03
-.150E+03 -.945E+01 -.137E+02 0.172E+03 0.755E+01 0.137E+02 -.218E+02 0.188E+01 -.575E-01 -.411E-02 0.266E-02 -.682E-02
-.454E+02 0.426E+02 0.264E+02 0.614E+02 -.637E+02 -.312E+02 -.161E+02 0.213E+02 0.481E+01 0.142E-02 0.466E-02 0.136E-02
0.146E+02 0.564E+02 0.323E+02 -.283E+02 -.587E+02 -.242E+02 0.136E+02 0.236E+01 -.808E+01 0.112E-03 -.490E-02 -.405E-02
-.385E+02 -.849E+01 -.514E+02 0.578E+02 0.525E+01 0.654E+02 -.193E+02 0.340E+01 -.140E+02 0.142E-02 0.180E-02 0.457E-02
-.408E+02 0.432E+02 -.665E+02 0.447E+02 -.612E+02 0.693E+02 -.409E+01 0.180E+02 -.280E+01 -.203E-02 -.201E-02 -.833E-03
-.550E+01 0.272E+02 -.675E+01 0.220E+01 -.277E+02 0.966E+01 0.334E+01 0.468E+00 -.284E+01 -.268E-02 -.159E-02 0.148E-02
0.101E+02 -.273E+02 0.236E+02 -.150E+02 0.244E+02 -.266E+02 0.495E+01 0.290E+01 0.291E+01 -.132E-02 -.349E-02 -.145E-02
0.628E+02 -.630E+02 -.441E+02 -.630E+02 0.620E+02 0.447E+02 0.210E+00 0.969E+00 -.487E+00 0.415E-02 0.560E-02 0.428E-02
0.461E+01 0.257E+02 -.470E+01 -.209E+01 -.265E+02 0.347E+01 -.254E+01 0.871E+00 0.130E+01 -.135E-02 -.125E-02 -.686E-03
0.379E+02 -.403E+02 0.803E+02 -.362E+02 0.411E+02 -.845E+02 -.174E+01 -.634E+00 0.409E+01 0.635E-03 -.591E-03 -.132E-02
-.329E+02 -.335E+02 -.486E+01 0.339E+02 0.323E+02 0.299E+01 -.101E+01 0.109E+01 0.180E+01 -.230E-03 -.295E-02 -.150E-02
-.266E+02 0.559E+02 0.230E+02 0.255E+02 -.530E+02 -.225E+02 0.114E+01 -.283E+01 -.621E+00 -.141E-02 -.166E-02 0.140E-02
-.147E+02 0.500E+02 -.727E+01 0.114E+02 -.587E+02 0.939E+01 0.326E+01 0.867E+01 -.220E+01 -.167E-02 -.575E-02 0.167E-02
0.493E+02 0.574E+02 0.379E+01 -.516E+02 -.527E+02 0.351E+00 0.224E+01 -.471E+01 -.425E+01 0.235E-02 0.140E-02 0.237E-02
0.238E+02 -.710E+02 0.127E+03 -.188E+02 0.864E+02 -.134E+03 -.509E+01 -.153E+02 0.742E+01 0.431E-03 0.222E-03 0.107E-02
-.118E+03 -.122E+01 -.699E+02 0.119E+03 0.114E+02 0.863E+02 -.692E+00 -.102E+02 -.164E+02 -.273E-02 -.571E-04 0.168E-02
-.243E+02 -.136E+02 -.454E+02 0.280E+02 0.162E+02 0.421E+02 -.373E+01 -.262E+01 0.343E+01 0.785E-03 0.470E-02 -.267E-02
-.744E+02 -.834E+02 -.521E+02 0.746E+02 0.796E+02 0.611E+02 -.191E+00 0.383E+01 -.922E+01 -.320E-02 0.120E-02 0.296E-02
0.239E+02 -.976E+01 0.184E+02 -.201E+02 0.617E+01 -.169E+02 -.380E+01 0.351E+01 -.154E+01 -.126E-02 0.215E-02 -.590E-03
-.432E+01 -.451E+02 -.682E+02 0.199E+02 0.315E+02 0.765E+02 -.155E+02 0.137E+02 -.817E+01 0.186E-03 0.984E-03 -.337E-02
0.796E+01 -.396E+02 0.199E+01 -.783E+01 0.421E+02 -.270E+01 -.682E-01 -.274E+01 0.671E+00 -.575E-03 0.265E-02 -.138E-02
-.260E+02 -.362E+02 0.330E+01 0.286E+02 0.423E+02 -.417E+01 -.266E+01 -.613E+01 0.869E+00 -.274E-03 -.614E-03 0.311E-03
0.174E+02 0.630E+02 0.321E+02 -.173E+02 -.688E+02 -.358E+02 -.358E-01 0.591E+01 0.374E+01 0.251E-03 -.590E-03 -.848E-04
-.624E+02 0.254E+02 0.216E+02 0.681E+02 -.273E+02 -.247E+02 -.580E+01 0.201E+01 0.319E+01 0.274E-03 -.465E-03 -.191E-04
0.170E+02 0.144E+02 -.470E+02 -.199E+02 -.164E+02 0.532E+02 0.284E+01 0.206E+01 -.622E+01 0.295E-03 0.924E-03 -.378E-03
-.130E+02 -.599E+02 0.360E+02 0.130E+02 0.646E+02 -.410E+02 -.643E-02 -.469E+01 0.502E+01 -.404E-03 0.104E-02 0.213E-03
0.399E+02 -.344E+02 0.845E+01 -.446E+02 0.398E+02 -.776E+01 0.464E+01 -.534E+01 -.694E+00 0.926E-04 0.124E-03 -.210E-03
-.944E+01 0.202E+02 0.391E+02 0.103E+02 -.219E+02 -.441E+02 -.851E+00 0.167E+01 0.499E+01 -.555E-03 -.499E-03 0.274E-03
0.553E+01 -.423E+02 -.215E+02 -.510E+01 0.456E+02 0.253E+02 -.373E+00 -.339E+01 -.384E+01 -.288E-03 -.522E-05 -.241E-03
0.201E+02 -.188E+02 0.257E+02 -.225E+02 0.217E+02 -.297E+02 0.246E+01 -.283E+01 0.405E+01 -.104E-04 0.120E-02 0.286E-03
0.308E+02 -.109E+02 0.162E+02 -.352E+02 0.137E+02 -.181E+02 0.430E+01 -.280E+01 0.191E+01 -.235E-03 -.217E-03 0.147E-03
0.689E+01 -.287E+02 0.598E+01 -.489E+01 0.342E+02 -.543E+01 -.194E+01 -.546E+01 -.603E+00 0.378E-03 -.464E-03 -.281E-03
-.151E+02 -.739E+01 -.359E+02 0.171E+02 0.832E+01 0.408E+02 -.206E+01 -.935E+00 -.497E+01 -.223E-03 -.563E-03 -.526E-04
-.360E+02 0.247E+02 -.103E+02 0.403E+02 -.271E+02 0.124E+02 -.426E+01 0.245E+01 -.215E+01 -.575E-03 0.302E-03 0.112E-03
-.294E+02 -.200E+02 -.108E+02 0.337E+02 0.230E+02 0.121E+02 -.432E+01 -.307E+01 -.132E+01 -.458E-03 -.178E-03 0.409E-03
-.371E+02 0.159E+02 0.857E+01 0.419E+02 -.175E+02 -.877E+01 -.492E+01 0.161E+01 0.224E+00 -.226E-03 -.693E-03 -.355E-03
0.256E+02 -.128E+02 -.393E+02 -.285E+02 0.137E+02 0.439E+02 0.302E+01 -.937E+00 -.456E+01 -.895E-04 0.115E-02 0.796E-03
0.116E+02 0.329E+02 -.188E+02 -.133E+02 -.372E+02 0.215E+02 0.176E+01 0.441E+01 -.277E+01 -.365E-03 -.939E-03 0.343E-03
0.460E+02 -.140E+02 0.368E+02 -.502E+02 0.144E+02 -.397E+02 0.435E+01 -.467E+00 0.277E+01 0.780E-04 -.145E-03 -.492E-04
0.115E+01 -.450E+02 0.173E+02 -.349E+01 0.498E+02 -.191E+02 0.234E+01 -.473E+01 0.183E+01 0.171E-04 -.531E-03 -.710E-04
0.168E+02 0.368E+02 0.291E+02 -.192E+02 -.402E+02 -.324E+02 0.241E+01 0.335E+01 0.342E+01 -.556E-03 0.516E-03 0.610E-03
0.198E+02 -.544E+02 -.505E+02 -.210E+02 0.593E+02 0.550E+02 0.122E+01 -.507E+01 -.462E+01 0.104E-03 0.700E-04 -.203E-03
0.292E+02 0.312E+02 0.550E+02 -.314E+02 -.354E+02 -.593E+02 0.218E+01 0.410E+01 0.410E+01 -.916E-04 0.105E-02 0.377E-04
-----------------------------------------------------------------------------------------------
0.483E+02 -.102E+03 -.238E+02 0.114E-12 -.114E-12 -.327E-12 -.483E+02 0.102E+03 0.238E+02 0.974E-03 -.154E-01 0.501E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.14741 6.46381 8.50506 -0.167691 -0.088335 0.061230
7.98202 5.48669 8.31253 0.101764 0.065794 -0.069111
3.62053 4.50745 -0.00194 0.117344 0.085318 -0.061022
2.09343 8.22884 2.66580 0.027814 0.020047 -0.041501
6.86993 8.37578 0.28914 0.112159 0.189512 0.068078
6.27611 5.46258 6.77697 0.015386 0.008071 -0.162033
2.16028 1.23704 5.09665 -0.004276 -0.029897 0.093574
5.30737 4.62075 2.72259 0.087052 -0.196673 -0.151523
5.44060 1.08927 9.43941 0.080160 0.062209 0.002999
0.13775 4.91411 5.44865 0.212384 -0.088832 0.178077
4.40103 0.10043 6.90828 -0.016984 0.000346 -0.084331
2.26001 2.46045 9.80099 -0.110837 0.053495 0.074730
10.02702 1.13220 8.93888 0.038885 -0.036445 -0.023379
8.59273 8.86775 4.21640 0.076260 0.148057 0.136111
6.01549 1.72871 2.13785 -0.212358 -0.133688 0.046204
9.95063 7.07362 0.67885 0.068313 -0.140761 0.078203
8.79575 3.46825 7.43652 0.024747 -0.062816 0.081070
6.17871 2.52870 7.02379 0.092187 0.039473 -0.169553
1.36976 2.03137 2.30771 0.111860 -0.020142 0.094085
5.87195 8.21028 5.46403 0.016268 0.077632 -0.062312
0.25089 9.50882 6.50056 -0.028162 0.143242 -0.032380
5.02628 9.00266 2.63537 -0.130536 -0.032447 0.050623
0.28603 6.94223 7.77189 -0.026483 0.004143 0.024106
8.28832 5.91944 3.17736 0.123832 0.075549 0.123024
9.22323 1.24705 1.80132 0.027606 -0.107846 -0.041535
5.96448 7.44247 9.44593 0.090468 0.071650 0.121029
3.82790 5.85587 9.22296 0.065206 -0.183883 -0.036357
4.82163 4.62381 1.11643 -0.290187 0.036471 -0.024828
2.04011 1.02810 3.46709 -0.053924 0.013536 0.015689
2.32759 1.57796 1.02497 -0.080896 0.051747 0.089416
3.70726 3.07662 9.23792 0.054639 0.088271 0.052390
5.58299 3.98004 6.56417 0.072901 -0.018476 0.078778
6.07211 8.18126 1.70888 0.044169 0.008147 -0.049962
6.20868 6.61252 5.59147 0.030866 -0.038915 0.013148
4.21217 0.45303 8.50361 -0.085616 -0.056060 0.037338
5.11081 1.63774 0.76953 0.047305 -0.009599 0.083369
8.16605 7.52469 3.42701 0.044596 -0.222260 -0.122087
6.14259 2.35206 8.63666 0.034547 -0.060676 0.051960
5.38680 1.29209 6.32932 0.078560 0.126800 0.049182
0.50123 6.61851 9.38430 -0.121280 0.012807 0.044530
1.46575 1.50083 8.74531 -0.074226 0.056946 0.008400
8.80937 6.87544 7.62522 -0.094864 -0.026789 -0.008857
1.01815 7.93370 1.42726 -0.017514 -0.052798 -0.103845
7.74829 2.46703 6.58851 -0.149601 0.038633 0.062810
9.28070 2.58033 8.74845 -0.087782 0.103930 -0.097776
6.81482 5.29566 2.83236 -0.094669 0.024074 0.081144
4.91313 8.35097 4.14022 -0.041486 0.041191 -0.110070
5.01954 8.71694 6.80889 0.047154 -0.192196 0.028475
9.84013 8.57139 5.25535 -0.022791 -0.060607 -0.017706
3.52319 8.85447 1.98541 -0.024384 0.016520 -0.002484
5.71106 0.30835 2.89414 -0.038031 0.026777 -0.032524
0.82230 5.86108 6.62783 -0.078175 -0.013087 -0.041448
9.99011 3.53515 6.30759 -0.089337 0.173423 0.020076
8.96662 5.33303 4.58757 -0.123877 -0.004826 -0.010165
2.81880 2.72849 5.33253 0.052182 0.167541 0.028067
9.71300 0.63155 0.32432 -0.107921 -0.005496 0.082522
6.75478 9.98988 9.57310 0.032531 -0.054354 0.067588
9.28799 0.07907 3.20187 0.037768 0.004215 -0.034611
1.79355 4.18002 0.16444 -0.041041 -0.056028 0.127563
9.27280 10.02914 7.83568 -0.018136 0.057507 0.066255
3.98665 5.53454 3.68556 -0.018700 0.116884 -0.112428
7.22160 9.40152 5.29811 0.042100 -0.120343 -0.066299
9.41129 5.61135 1.72789 0.081704 0.033059 -0.139031
8.58145 8.11050 0.42086 -0.027638 0.001849 -0.066818
3.16948 0.02607 5.75186 -0.058776 -0.091924 -0.110807
1.35991 4.48291 4.34478 -0.032246 -0.007191 -0.004386
1.20850 8.37202 7.38347 0.135327 -0.030983 0.026404
5.44327 2.96265 3.15886 -0.101157 0.039369 0.054898
7.68173 2.01652 1.66327 0.036412 0.088670 -0.145855
0.70801 0.89927 5.88376 0.054413 -0.081276 -0.044777
3.69189 5.00903 5.01897 0.051663 0.132011 0.087680
2.60594 4.03573 4.94736 0.067192 -0.200861 -0.034334
8.98387 9.05418 0.27787 -0.034441 -0.055247 -0.001681
3.17052 9.31576 5.20936 0.029565 0.066520 0.052467
2.05575 8.05786 6.89753 -0.065229 0.068893 0.073210
5.03561 2.66787 4.04659 -0.025804 0.045743 0.045359
7.67686 2.71965 0.90797 0.034002 -0.043462 0.072192
0.02533 1.65082 5.98725 -0.032394 0.060179 -0.004756
6.92530 9.64829 8.54229 -0.008872 0.000168 -0.033388
9.35803 0.82396 4.02760 0.055440 -0.033223 -0.058375
1.32704 4.72947 9.49774 0.085763 0.107485 0.071930
8.40551 0.41627 7.45361 -0.017131 0.010517 0.000885
4.35552 6.55166 3.79146 0.053604 0.083101 -0.061290
7.62962 9.58816 6.29271 -0.023349 -0.004662 -0.048149
0.12947 5.10427 2.15116 0.024207 0.056288 -0.040798
7.62381 0.44200 9.83499 -0.039356 -0.049751 -0.017489
0.17995 9.89389 3.13397 -0.056103 -0.034710 0.025759
1.20835 4.35580 1.06432 0.123268 -0.058209 0.015562
8.93073 9.15451 8.40140 -0.004218 0.125247 -0.024407
3.06617 5.62956 3.06296 0.075772 -0.099628 -0.076291
6.75719 0.16251 4.93549 -0.000155 0.003391 0.035835
8.91697 4.91484 1.03080 0.022773 -0.076593 0.034200
3.49873 5.76545 5.68326 -0.018187 -0.072008 -0.127635
0.98734 3.76688 3.68375 -0.043293 -0.078440 -0.107830
-----------------------------------------------------------------------------------
total drift: -0.043225 -0.009516 0.042707
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.5312153006 eV
energy without entropy= -629.4760636331 energy(sigma->0) = -629.51283141
d Force = 0.5063782E-02[-0.417E-04, 0.102E-01] d Energy = 0.5115146E-02-0.514E-04
d Force =-0.2740256E+01[-0.270E+01,-0.278E+01] d Ewald =-0.2740270E+01 0.135E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.8610056E-02 (-0.2305049E+01)
number of electron 379.0000236 magnetization
augmentation part 18.6783178 magnetization
free energy = -0.629522607402E+03 energy without entropy= -0.629467421930E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 2) ---------------------------------------
eigenvalue-minimisations : 4456
total energy-change (2. order) :-0.4514759E-01 (-0.5125341E-01)
number of electron 379.0000236 magnetization
augmentation part 18.6833257 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8350
0.8350
free energy = -0.629567754991E+03 energy without entropy= -0.629512576588E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 3) ---------------------------------------
eigenvalue-minimisations : 4624
total energy-change (2. order) : 0.3186612E-02 (-0.8564479E-03)
number of electron 379.0000236 magnetization
augmentation part 18.6805430 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4482
1.0171 1.8794
free energy = -0.629564568379E+03 energy without entropy= -0.629509389168E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 4) ---------------------------------------
eigenvalue-minimisations : 4552
total energy-change (2. order) : 0.1476106E-02 (-0.9013574E-03)
number of electron 379.0000236 magnetization
augmentation part 18.6779086 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2550
2.0472 0.9578 0.7601
free energy = -0.629563092273E+03 energy without entropy= -0.629507911513E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 5) ---------------------------------------
eigenvalue-minimisations : 4432
total energy-change (2. order) :-0.5358854E-04 (-0.2187185E-03)
number of electron 379.0000236 magnetization
augmentation part 18.6786546 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2184
2.2542 0.8648 0.8772 0.8772
free energy = -0.629563145861E+03 energy without entropy= -0.629507967118E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 6) ---------------------------------------
eigenvalue-minimisations : 4424
total energy-change (2. order) : 0.3618585E-04 (-0.6745884E-04)
number of electron 379.0000236 magnetization
augmentation part 18.6788137 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2381
2.2653 1.0254 1.0254 0.9371 0.9371
free energy = -0.629563109676E+03 energy without entropy= -0.629507932608E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 7) ---------------------------------------
eigenvalue-minimisations : 4400
total energy-change (2. order) : 0.8972798E-05 (-0.7192192E-05)
number of electron 379.0000236 magnetization
augmentation part 18.6788137 magnetization
free energy = -0.629563100703E+03 energy without entropy= -0.629507923350E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.8433 2 -84.8964 3 -86.8118 4 -86.0594 5 -86.4850
6 -86.3995 7 -86.3987 8 -86.2949 9 -86.5100 10 -86.6828
11 -87.0200 12 -86.4139 13 -86.5688 14 -85.8585 15 -86.6073
16 -86.4868 17 -86.2072 18 -86.7475 19 -85.9984 20 -86.7302
21 -85.8625 22 -87.0282 23 -86.6413 24 -86.5672 25 -86.2911
26 -73.1043 27 -73.2746 28 -72.8272 29 -72.7547 30 -72.5420
31 -72.4614 32 -72.9281 33 -72.7038 34 -73.1147 35 -72.8965
36 -72.5623 37 -72.5105 38 -72.5665 39 -72.9945 40 -72.5076
41 -72.7718 42 -72.1441 43 -72.6214 44 -72.5688 45 -72.5860
46 -72.5989 47 -73.0226 48 -73.1616 49 -72.1963 50 -72.6610
51 -72.9041 52 -72.6865 53 -72.5560 54 -72.7200 55 -73.0227
56 -72.9985 57 -49.9730 58 -50.2362 59 -50.0331 60 -49.9992
61 -50.7205 62 -49.8883 63 -50.1567 64 -64.8553 65 -65.0869
66 -64.7519 67 -64.7285 68 -64.7776 69 -65.2969 70 -64.6579
71 -64.7019 72 -29.9067 73 -35.6796 74 -36.1110 75 -35.7739
76 -35.7146 77 -36.1018 78 -35.6251 79 -34.4630 80 -34.5108
81 -34.0836 82 -34.4590 83 -34.0332 84 -34.4273 85 -34.3618
86 -34.3735 87 -34.4385 88 -34.2607 89 -34.2758 90 -33.6924
91 -34.1959 92 -34.1748 93 -35.4437 94 -35.5033
E-fermi : 4.2727 XC(G=0): -9.0545 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2889 2.00000
2 -18.0161 2.00000
3 -17.8628 2.00000
4 -17.7498 2.00000
5 -17.6405 2.00000
6 -17.6248 2.00000
7 -17.5620 2.00000
8 -17.4423 2.00000
9 -17.3854 2.00000
10 -17.2260 2.00000
11 -17.1661 2.00000
12 -17.1120 2.00000
13 -17.0712 2.00000
14 -16.8917 2.00000
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17 -16.8032 2.00000
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19 -16.7143 2.00000
20 -16.6505 2.00000
21 -16.6321 2.00000
22 -16.5330 2.00000
23 -16.4951 2.00000
24 -16.3880 2.00000
25 -16.3823 2.00000
26 -16.3404 2.00000
27 -16.2688 2.00000
28 -16.2324 2.00000
29 -16.2204 2.00000
30 -16.1555 2.00000
31 -15.8376 2.00000
32 -14.0345 2.00000
33 -13.5491 2.00000
34 -13.3198 2.00000
35 -13.0025 2.00000
36 -12.9871 2.00000
37 -12.9156 2.00000
38 -12.7419 2.00000
39 -12.6493 2.00000
40 -10.0435 2.00000
41 -9.9700 2.00000
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44 -9.2736 2.00000
45 -9.1518 2.00000
46 -8.4066 2.00000
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48 -7.2266 2.00000
49 -7.0249 2.00000
50 -6.9285 2.00000
51 -6.7966 2.00000
52 -6.6709 2.00000
53 -6.6063 2.00000
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55 -6.3952 2.00000
56 -6.2023 2.00000
57 -6.1513 2.00000
58 -5.9544 2.00000
59 -5.7879 2.00000
60 -5.6176 2.00000
61 -5.4409 2.00000
62 -5.3520 2.00000
63 -5.2882 2.00000
64 -5.0916 2.00000
65 -4.9023 2.00000
66 -4.8481 2.00000
67 -4.7984 2.00000
68 -4.6893 2.00000
69 -4.5922 2.00000
70 -4.5616 2.00000
71 -4.4395 2.00000
72 -4.4017 2.00000
73 -4.3348 2.00000
74 -4.2643 2.00000
75 -4.1644 2.00000
76 -4.0874 2.00000
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78 -3.9703 2.00000
79 -3.8963 2.00000
80 -3.8214 2.00000
81 -3.7666 2.00000
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84 -3.5752 2.00000
85 -3.5376 2.00000
86 -3.4851 2.00000
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88 -3.3693 2.00000
89 -3.2948 2.00000
90 -3.2269 2.00000
91 -3.1815 2.00000
92 -3.1071 2.00000
93 -3.0867 2.00000
94 -3.0185 2.00000
95 -2.9144 2.00000
96 -2.8736 2.00000
97 -2.8066 2.00000
98 -2.7554 2.00000
99 -2.6976 2.00000
100 -2.6767 2.00000
101 -2.6165 2.00000
102 -2.5705 2.00000
103 -2.5108 2.00000
104 -2.4112 2.00000
105 -2.3221 2.00000
106 -2.2584 2.00000
107 -2.2345 2.00000
108 -2.1762 2.00000
109 -2.0902 2.00000
110 -2.0751 2.00000
111 -1.9896 2.00000
112 -1.9039 2.00000
113 -1.8733 2.00000
114 -1.8376 2.00000
115 -1.7687 2.00000
116 -1.6941 2.00000
117 -1.6695 2.00000
118 -1.6361 2.00000
119 -1.5901 2.00000
120 -1.5569 2.00000
121 -1.5141 2.00000
122 -1.4240 2.00000
123 -1.3862 2.00000
124 -1.3708 2.00000
125 -1.3085 2.00000
126 -1.2516 2.00000
127 -1.2348 2.00000
128 -1.1506 2.00000
129 -1.1017 2.00000
130 -1.0632 2.00000
131 -1.0361 2.00000
132 -0.9831 2.00000
133 -0.9716 2.00000
134 -0.9057 2.00000
135 -0.8682 2.00000
136 -0.8064 2.00000
137 -0.7934 2.00000
138 -0.7577 2.00000
139 -0.7156 2.00000
140 -0.6477 2.00000
141 -0.6185 2.00000
142 -0.5565 2.00000
143 -0.5236 2.00000
144 -0.5154 2.00000
145 -0.4859 2.00000
146 -0.4425 2.00000
147 -0.4082 2.00000
148 -0.3939 2.00000
149 -0.3734 2.00000
150 -0.3040 2.00000
151 -0.2902 2.00000
152 -0.2198 2.00000
153 -0.1299 2.00000
154 -0.1217 2.00000
155 -0.0758 2.00000
156 -0.0566 2.00000
157 -0.0078 2.00000
158 0.0089 2.00000
159 0.0460 2.00000
160 0.1553 2.00000
161 0.1769 2.00000
162 0.2020 2.00000
163 0.2858 2.00000
164 0.3001 2.00000
165 0.3737 2.00000
166 0.4452 2.00000
167 0.4739 2.00000
168 0.4899 2.00000
169 0.5401 2.00000
170 0.6144 2.00000
171 0.6669 2.00000
172 0.7333 2.00000
173 0.7568 2.00000
174 0.7982 2.00000
175 0.9026 2.00000
176 0.9222 2.00000
177 1.0573 2.00000
178 1.1625 2.00000
179 1.2843 2.00000
180 1.3534 2.00000
181 1.5680 2.00000
182 1.6102 2.00000
183 1.7361 2.00000
184 1.7903 2.00000
185 1.8912 2.00000
186 2.3516 2.00000
187 2.6217 2.00000
188 2.9773 2.00000
189 3.4556 2.00000
190 4.2787 0.94948
191 5.3859 -0.00000
192 6.0141 -0.00000
193 6.1303 -0.00000
194 6.6705 -0.00000
195 6.8711 -0.00000
196 7.0192 -0.00000
197 7.0204 -0.00000
198 7.1923 -0.00000
199 7.4065 -0.00000
200 7.5425 -0.00000
201 7.9004 -0.00000
202 8.0123 -0.00000
203 8.0570 -0.00000
204 8.1273 -0.00000
205 8.2595 -0.00000
206 8.2815 -0.00000
207 8.3858 -0.00000
208 8.4431 -0.00000
209 8.4698 -0.00000
210 8.6243 -0.00000
211 8.7271 -0.00000
212 8.7642 -0.00000
213 8.8125 -0.00000
214 8.8899 -0.00000
215 8.9473 -0.00000
216 8.9835 -0.00000
217 9.0616 -0.00000
218 9.1228 -0.00000
219 9.1761 -0.00000
220 9.2705 -0.00000
221 9.3073 -0.00000
222 9.3553 -0.00000
223 9.4828 -0.00000
224 9.5472 -0.00000
225 9.5522 -0.00000
226 9.5926 -0.00000
227 9.6745 0.00000
228 9.7303 0.00000
229 9.8514 0.00000
230 9.9095 0.00000
231 9.9357 0.00000
232 10.0178 0.00000
233 10.0898 0.00000
234 10.1071 0.00000
235 10.1704 0.00000
236 10.2689 0.00000
237 10.3329 0.00000
238 10.3632 0.00000
239 10.4289 0.00000
240 10.4687 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2816 2.00000
2 -18.0141 2.00000
3 -17.8739 2.00000
4 -17.7905 2.00000
5 -17.6344 2.00000
6 -17.5977 2.00000
7 -17.5482 2.00000
8 -17.4358 2.00000
9 -17.3808 2.00000
10 -17.2397 2.00000
11 -17.1681 2.00000
12 -17.1355 2.00000
13 -17.0362 2.00000
14 -16.8920 2.00000
15 -16.8525 2.00000
16 -16.8308 2.00000
17 -16.8199 2.00000
18 -16.7547 2.00000
19 -16.6972 2.00000
20 -16.6630 2.00000
21 -16.5836 2.00000
22 -16.5654 2.00000
23 -16.5110 2.00000
24 -16.4081 2.00000
25 -16.3897 2.00000
26 -16.3118 2.00000
27 -16.2633 2.00000
28 -16.2370 2.00000
29 -16.2106 2.00000
30 -16.1590 2.00000
31 -15.8387 2.00000
32 -14.0326 2.00000
33 -13.5487 2.00000
34 -13.3207 2.00000
35 -13.0039 2.00000
36 -12.9901 2.00000
37 -12.9164 2.00000
38 -12.7405 2.00000
39 -12.6488 2.00000
40 -10.0472 2.00000
41 -9.9722 2.00000
42 -9.5788 2.00000
43 -9.4885 2.00000
44 -9.2551 2.00000
45 -9.1872 2.00000
46 -8.3935 2.00000
47 -7.6112 2.00000
48 -7.1842 2.00000
49 -7.1133 2.00000
50 -6.9354 2.00000
51 -6.7388 2.00000
52 -6.6888 2.00000
53 -6.6450 2.00000
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55 -6.3382 2.00000
56 -6.2664 2.00000
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58 -5.9374 2.00000
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60 -5.6217 2.00000
61 -5.4882 2.00000
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63 -5.2288 2.00000
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65 -4.9463 2.00000
66 -4.9055 2.00000
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69 -4.6108 2.00000
70 -4.4997 2.00000
71 -4.4544 2.00000
72 -4.3560 2.00000
73 -4.2655 2.00000
74 -4.2128 2.00000
75 -4.1614 2.00000
76 -4.0916 2.00000
77 -4.0150 2.00000
78 -3.9338 2.00000
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80 -3.7858 2.00000
81 -3.7568 2.00000
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91 -3.2095 2.00000
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93 -3.0567 2.00000
94 -3.0345 2.00000
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96 -2.8980 2.00000
97 -2.8544 2.00000
98 -2.6908 2.00000
99 -2.6717 2.00000
100 -2.6046 2.00000
101 -2.5873 2.00000
102 -2.5221 2.00000
103 -2.4757 2.00000
104 -2.4152 2.00000
105 -2.3578 2.00000
106 -2.3338 2.00000
107 -2.2551 2.00000
108 -2.1680 2.00000
109 -2.1572 2.00000
110 -2.0267 2.00000
111 -1.9609 2.00000
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114 -1.8170 2.00000
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160 0.1299 2.00000
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226 9.6563 0.00000
227 9.7023 0.00000
228 9.8367 0.00000
229 9.8481 0.00000
230 9.8722 0.00000
231 9.9914 0.00000
232 10.0216 0.00000
233 10.0363 0.00000
234 10.1151 0.00000
235 10.2214 0.00000
236 10.2371 0.00000
237 10.2969 0.00000
238 10.3292 0.00000
239 10.3966 0.00000
240 10.4752 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.814 26.252 0.009 0.016 -0.006 0.017 0.031 -0.011
26.252 36.634 0.013 0.023 -0.008 0.024 0.044 -0.016
0.009 0.013 4.233 -0.001 -0.000 7.891 -0.002 -0.000
0.016 0.023 -0.001 4.226 0.001 -0.002 7.878 0.002
-0.006 -0.008 -0.000 0.001 4.232 -0.000 0.002 7.889
0.017 0.024 7.891 -0.002 -0.000 14.721 -0.004 -0.000
0.031 0.044 -0.002 7.878 0.002 -0.004 14.698 0.003
-0.011 -0.016 -0.000 0.002 7.889 -0.000 0.003 14.718
total augmentation occupancy for first ion, spin component: 1
9.694 -4.965 0.576 3.136 -0.302 -0.236 -1.149 0.135
-4.965 2.920 -0.488 -2.281 0.271 0.179 0.733 -0.108
0.576 -0.488 3.607 1.203 2.079 -1.115 -0.404 -0.772
3.136 -2.281 1.203 4.539 -0.451 -0.411 -1.266 0.123
-0.302 0.271 2.079 -0.451 4.944 -0.772 0.120 -1.604
-0.236 0.179 -1.115 -0.411 -0.772 0.361 0.137 0.286
-1.149 0.733 -0.404 -1.266 0.120 0.137 0.390 -0.032
0.135 -0.108 -0.772 0.123 -1.604 0.286 -0.032 0.539
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4204.34496 -4050.35390 -3626.96440 456.68668 -294.22602 257.00199
Hartree 2651.80068 2599.66119 2875.56909 47.48655 -217.09391 87.58306
E(xc) -1642.32693 -1641.45812 -1641.86550 0.47358 -0.27807 0.65933
Local -3726.87836 -3758.28065 -4462.06566 -462.55844 510.17496 -321.14139
n-local -106.70782 -103.63471 -96.82972 15.10705 0.48200 -2.11569
augment 91.35056 88.58203 86.22560 -3.73861 -0.65154 -0.87989
Kinetic 6465.40362 6393.52306 6389.74697 -62.69730 -0.78648 -28.64128
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 5.6744548 5.4165730 1.1940525 -9.2404966 -2.3790742 -7.5338664
in kB 8.6686926 8.2747343 1.8241178 -14.1164264 -3.6344396 -11.5092592
external PRESSURE = 6.2558482 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.243E+02 0.133E+02 0.618E+02 -.223E+02 -.162E+02 -.660E+02 -.204E+01 0.293E+01 0.434E+01 -.313E-02 0.220E-02 -.303E-02
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-----------------------------------------------------------------------------------------------
0.500E+02 -.102E+03 -.204E+02 -.139E-12 -.242E-12 -.142E-13 -.501E+02 0.102E+03 0.205E+02 -.107E-01 -.140E-01 0.714E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.15125 6.46774 8.49368 -0.060884 0.004836 0.147627
7.98693 5.49416 8.31093 -0.021412 -0.025962 -0.089116
3.63777 4.50413 -0.00377 -0.111312 -0.007400 -0.088492
2.08883 8.23197 2.66139 -0.003840 -0.001012 -0.086810
6.87133 8.37765 0.29466 0.004114 0.084061 0.013146
6.28268 5.46385 6.76364 0.047690 -0.015808 0.015573
2.16165 1.24116 5.10084 0.005746 -0.012168 -0.080247
5.30654 4.61928 2.72100 0.054894 -0.066794 -0.101254
5.43821 1.08757 9.43913 0.055619 0.100261 0.104575
0.13991 4.90986 5.45029 0.034548 -0.034969 0.002384
4.40099 0.10029 6.90652 0.070246 -0.009154 -0.021923
2.26103 2.46322 9.80523 -0.147055 0.184710 0.066790
10.02377 1.13381 8.93558 -0.063015 0.036011 0.116294
8.59514 8.86541 4.21863 0.015577 -0.031427 -0.097597
6.00878 1.72797 2.13939 -0.085039 -0.050675 0.040093
9.95011 7.06632 0.67449 0.020396 -0.035184 0.077850
8.79519 3.46834 7.43888 -0.045163 0.049684 0.010213
6.17919 2.53004 7.02413 0.074294 0.046891 -0.023606
1.36544 2.02814 2.30754 0.042916 0.025803 0.138138
5.87153 8.21186 5.46118 -0.036958 -0.028669 -0.078793
0.25132 9.51482 6.49947 -0.030787 0.003925 0.037305
5.02052 9.00556 2.63921 -0.034295 0.032110 -0.008779
0.28324 6.94418 7.76637 -0.030026 0.033762 0.003132
8.29162 5.91395 3.17491 0.030766 -0.018297 0.118031
9.22091 1.24084 1.80017 -0.021956 -0.026090 -0.026851
5.96255 7.43978 9.45482 0.018976 -0.002095 0.057199
3.83798 5.83764 9.20546 0.096878 -0.107989 -0.068850
4.82889 4.62788 1.11409 -0.163513 0.026531 0.043398
2.03665 1.02730 3.46744 -0.004207 0.044944 0.164429
2.32377 1.58164 1.02665 -0.040910 -0.040881 0.083849
3.71507 3.06646 9.24451 -0.022664 0.105475 0.043685
5.58391 3.98170 6.56909 0.030642 -0.028566 0.041177
6.07277 8.19036 1.71403 0.038068 0.002864 0.007711
6.21426 6.61258 5.58235 0.004394 0.079356 -0.059745
4.20987 0.44967 8.50325 -0.076953 -0.048300 -0.000709
5.10718 1.63590 0.77292 0.032275 -0.045231 -0.045154
8.17733 7.51553 3.42341 0.077408 0.071162 -0.001858
6.14485 2.34876 8.63945 0.031025 -0.040718 -0.032100
5.39606 1.28933 6.33215 -0.051047 0.028524 0.019722
0.49468 6.61363 9.37766 -0.095657 -0.000545 0.022536
1.45763 1.51244 8.74607 0.023904 0.065847 0.018231
8.80540 6.87903 7.61990 -0.006556 0.048396 -0.036156
1.01687 7.93273 1.41753 0.025108 -0.062190 -0.061595
7.74518 2.46921 6.58823 0.003205 0.063769 0.041957
9.27153 2.58355 8.74970 -0.007690 -0.044784 -0.012909
6.80933 5.29745 2.84097 0.032352 0.050237 0.052160
4.90276 8.35497 4.14214 0.009579 0.018894 -0.010841
5.02158 8.71446 6.80989 0.029804 -0.120213 -0.012838
9.83912 8.57475 5.25678 0.058813 -0.076985 0.052008
3.52240 8.85394 1.98434 -0.094213 0.017896 -0.022973
5.70342 0.31455 2.90076 -0.083133 -0.111188 0.008584
0.81610 5.86619 6.61813 -0.011983 0.090094 0.067686
9.99412 3.53994 6.31564 -0.121525 0.028045 0.065404
8.96505 5.32133 4.58247 -0.007794 -0.049642 0.083098
2.82355 2.73270 5.34289 0.058534 -0.065842 0.018051
9.70847 0.63019 0.32308 -0.073730 -0.009118 -0.028936
6.75109 9.98792 9.57829 0.018924 -0.061041 -0.023227
9.28771 0.07392 3.20051 0.005950 0.007569 -0.030549
1.80604 4.18918 0.17879 0.041650 -0.119368 0.011839
9.26935 10.03148 7.83350 -0.034732 0.082916 0.030434
3.98239 5.53656 3.68032 0.010413 0.100459 -0.065564
7.22312 9.39699 5.29278 -0.030574 -0.050610 -0.008566
9.41444 5.60704 1.72555 0.078219 0.020768 -0.115288
8.57981 8.10644 0.41947 0.024823 -0.031237 -0.062319
3.16871 0.02757 5.75137 -0.018610 0.044838 0.009104
1.36057 4.47513 4.35096 -0.018342 -0.022482 -0.115153
1.20868 8.37646 7.38669 -0.056912 0.026949 0.062959
5.43774 2.96550 3.15802 -0.089191 -0.036202 0.035510
7.68005 2.01579 1.66394 -0.023566 -0.068282 0.029585
0.70844 0.90092 5.88168 0.008085 -0.003344 -0.010829
3.69069 5.01477 5.01820 0.038853 -0.001631 -0.012353
2.60800 4.03177 4.94835 0.135159 0.046836 0.003462
8.98250 9.04844 0.27093 -0.010823 -0.038051 0.006149
3.17187 9.32124 5.21054 0.024330 -0.076178 -0.048804
2.05470 8.06647 6.90452 0.078450 0.012628 -0.000314
5.03522 2.67491 4.04866 -0.029897 0.029615 0.066428
7.67345 2.71862 0.91463 0.046328 0.070409 -0.059499
0.02255 1.65016 5.98520 -0.012110 0.061350 -0.010890
6.91765 9.64330 8.54662 -0.006555 0.009182 -0.009554
9.36084 0.81742 4.02697 0.059098 -0.020267 -0.066086
1.33993 4.74185 9.51269 0.090286 0.094672 0.100485
8.40162 0.42024 7.45171 0.004008 -0.006090 0.006318
4.35464 6.55352 3.78566 0.025727 0.054648 -0.080875
7.62910 9.58140 6.28902 -0.022310 -0.006929 -0.048017
0.13491 5.10740 2.15154 0.033569 0.048845 -0.020400
7.62066 0.43901 9.83378 -0.001692 -0.010437 -0.003741
0.17777 9.88686 3.12895 -0.022641 -0.042736 0.026595
1.22454 4.36837 1.08167 0.164388 -0.082562 -0.013765
8.92577 9.15753 8.39931 0.005830 0.121119 -0.028451
3.06099 5.62695 3.05872 0.076842 -0.083120 -0.071322
6.75782 0.16005 4.93444 0.023279 -0.011096 0.030382
8.92854 4.90313 1.03274 -0.002085 -0.103533 -0.003689
3.49131 5.77055 5.67865 -0.034866 -0.011967 -0.089973
0.99167 3.76080 3.68518 -0.053761 -0.071829 -0.103924
-----------------------------------------------------------------------------------
total drift: -0.047880 -0.010872 0.030754
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.5631007028 eV
energy without entropy= -629.5079233503 energy(sigma->0) = -629.54470825
d Force = 0.3168507E-01[ 0.154E-01, 0.480E-01] d Energy = 0.3188540E-01-0.200E-03
d Force =-0.7185312E+01[-0.706E+01,-0.731E+01] d Ewald =-0.7185442E+01 0.130E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.031885 1 .order -0.031685 -0.047958 -0.015412
(g-gl).g = 0.854E-01 g.g = 0.881E-01 gl.gl = 0.844E-01
g(Force) = 0.881E-01 g(Stress)= 0.000E+00 ortho =-0.126E-03
gamma = 1.01156
trial = 0.54526
opt step = 0.79035 (harmonic = 0.80348) maximal distance =0.02514478
next E = -629.566583 (d E = -0.03537)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.4681276E-02 (-0.4660098E+00)
number of electron 379.0000276 magnetization
augmentation part 18.6812533 magnetization
free energy = -0.629558428400E+03 energy without entropy= -0.629503235912E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 2) ---------------------------------------
eigenvalue-minimisations : 4456
total energy-change (2. order) :-0.9145486E-02 (-0.1036826E-01)
number of electron 379.0000275 magnetization
augmentation part 18.6825074 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8377
0.8377
free energy = -0.629567573886E+03 energy without entropy= -0.629512384656E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 3) ---------------------------------------
eigenvalue-minimisations : 4616
total energy-change (2. order) : 0.6429537E-03 (-0.1715868E-03)
number of electron 379.0000275 magnetization
augmentation part 18.6818455 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4543
1.0153 1.8933
free energy = -0.629566930932E+03 energy without entropy= -0.629511741232E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 4) ---------------------------------------
eigenvalue-minimisations : 4560
total energy-change (2. order) : 0.2966240E-03 (-0.1832992E-03)
number of electron 379.0000276 magnetization
augmentation part 18.6812221 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2547
2.0511 0.9578 0.7551
free energy = -0.629566634308E+03 energy without entropy= -0.629511443985E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 5) ---------------------------------------
eigenvalue-minimisations : 4432
total energy-change (2. order) :-0.1011312E-04 (-0.4482045E-04)
number of electron 379.0000276 magnetization
augmentation part 18.6814379 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2110
2.2488 0.8633 0.8659 0.8659
free energy = -0.629566644421E+03 energy without entropy= -0.629511454959E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 6) ---------------------------------------
eigenvalue-minimisations : 4368
total energy-change (2. order) : 0.7900999E-05 (-0.1380071E-04)
number of electron 379.0000276 magnetization
augmentation part 18.6814671 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2344
2.2716 1.0181 1.0181 0.9320 0.9320
free energy = -0.629566636520E+03 energy without entropy= -0.629511447770E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 7) ---------------------------------------
eigenvalue-minimisations : 2624
total energy-change (2. order) : 0.2024201E-05 (-0.1353705E-05)
number of electron 379.0000276 magnetization
augmentation part 18.6814671 magnetization
free energy = -0.629566634496E+03 energy without entropy= -0.629511445646E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.8293 2 -84.8905 3 -86.7989 4 -86.0630 5 -86.4724
6 -86.3955 7 -86.4194 8 -86.2847 9 -86.5125 10 -86.6746
11 -87.0338 12 -86.4195 13 -86.5783 14 -85.8623 15 -86.6006
16 -86.4868 17 -86.2031 18 -86.7456 19 -85.9940 20 -86.7398
21 -85.8752 22 -87.0273 23 -86.6513 24 -86.5543 25 -86.2868
26 -73.0764 27 -73.2660 28 -72.8341 29 -72.7555 30 -72.5484
31 -72.4624 32 -72.9284 33 -72.6975 34 -73.1149 35 -72.8998
36 -72.5585 37 -72.4995 38 -72.5605 39 -73.0021 40 -72.5146
41 -72.7829 42 -72.1496 43 -72.6165 44 -72.5694 45 -72.5877
46 -72.5857 47 -73.0296 48 -73.1686 49 -72.2081 50 -72.6645
51 -72.9018 52 -72.6948 53 -72.5600 54 -72.7062 55 -73.0417
56 -72.9958 57 -49.9682 58 -50.2369 59 -50.0247 60 -50.0102
61 -50.7152 62 -49.8979 63 -50.1552 64 -64.8511 65 -65.1052
66 -64.7494 67 -64.7350 68 -64.7781 69 -65.2858 70 -64.6779
71 -64.6951 72 -29.9068 73 -35.6794 74 -36.1456 75 -35.7977
76 -35.7217 77 -36.1099 78 -35.6430 79 -34.4571 80 -34.5150
81 -34.0669 82 -34.4635 83 -34.0252 84 -34.4382 85 -34.3648
86 -34.3755 87 -34.4452 88 -34.2532 89 -34.2854 90 -33.6878
91 -34.2040 92 -34.1795 93 -35.4443 94 -35.4988
E-fermi : 4.2783 XC(G=0): -9.0540 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2910 2.00000
2 -18.0176 2.00000
3 -17.8611 2.00000
4 -17.7508 2.00000
5 -17.6423 2.00000
6 -17.6263 2.00000
7 -17.5749 2.00000
8 -17.4442 2.00000
9 -17.3754 2.00000
10 -17.2193 2.00000
11 -17.1682 2.00000
12 -17.1125 2.00000
13 -17.0730 2.00000
14 -16.8954 2.00000
15 -16.8507 2.00000
16 -16.8364 2.00000
17 -16.8074 2.00000
18 -16.7559 2.00000
19 -16.7148 2.00000
20 -16.6495 2.00000
21 -16.6322 2.00000
22 -16.5310 2.00000
23 -16.4992 2.00000
24 -16.3900 2.00000
25 -16.3792 2.00000
26 -16.3410 2.00000
27 -16.2667 2.00000
28 -16.2355 2.00000
29 -16.2199 2.00000
30 -16.1586 2.00000
31 -15.8467 2.00000
32 -14.0249 2.00000
33 -13.5729 2.00000
34 -13.3125 2.00000
35 -13.0026 2.00000
36 -12.9853 2.00000
37 -12.9289 2.00000
38 -12.7445 2.00000
39 -12.6710 2.00000
40 -10.0520 2.00000
41 -9.9738 2.00000
42 -9.5791 2.00000
43 -9.5055 2.00000
44 -9.2776 2.00000
45 -9.1460 2.00000
46 -8.3988 2.00000
47 -7.6447 2.00000
48 -7.2282 2.00000
49 -7.0210 2.00000
50 -6.9254 2.00000
51 -6.8008 2.00000
52 -6.6702 2.00000
53 -6.6104 2.00000
54 -6.5423 2.00000
55 -6.3976 2.00000
56 -6.2043 2.00000
57 -6.1493 2.00000
58 -5.9611 2.00000
59 -5.7890 2.00000
60 -5.6214 2.00000
61 -5.4413 2.00000
62 -5.3501 2.00000
63 -5.2929 2.00000
64 -5.0949 2.00000
65 -4.9037 2.00000
66 -4.8514 2.00000
67 -4.7996 2.00000
68 -4.6914 2.00000
69 -4.5913 2.00000
70 -4.5636 2.00000
71 -4.4408 2.00000
72 -4.4053 2.00000
73 -4.3341 2.00000
74 -4.2665 2.00000
75 -4.1688 2.00000
76 -4.0915 2.00000
77 -4.0112 2.00000
78 -3.9732 2.00000
79 -3.8996 2.00000
80 -3.8255 2.00000
81 -3.7668 2.00000
82 -3.7052 2.00000
83 -3.6254 2.00000
84 -3.5785 2.00000
85 -3.5392 2.00000
86 -3.4872 2.00000
87 -3.3972 2.00000
88 -3.3747 2.00000
89 -3.2977 2.00000
90 -3.2267 2.00000
91 -3.1826 2.00000
92 -3.1061 2.00000
93 -3.0874 2.00000
94 -3.0153 2.00000
95 -2.9181 2.00000
96 -2.8756 2.00000
97 -2.8103 2.00000
98 -2.7554 2.00000
99 -2.6982 2.00000
100 -2.6788 2.00000
101 -2.6181 2.00000
102 -2.5721 2.00000
103 -2.5114 2.00000
104 -2.4153 2.00000
105 -2.3211 2.00000
106 -2.2621 2.00000
107 -2.2342 2.00000
108 -2.1786 2.00000
109 -2.0930 2.00000
110 -2.0757 2.00000
111 -1.9913 2.00000
112 -1.9059 2.00000
113 -1.8735 2.00000
114 -1.8369 2.00000
115 -1.7676 2.00000
116 -1.6948 2.00000
117 -1.6716 2.00000
118 -1.6380 2.00000
119 -1.5860 2.00000
120 -1.5592 2.00000
121 -1.5149 2.00000
122 -1.4254 2.00000
123 -1.3917 2.00000
124 -1.3708 2.00000
125 -1.3088 2.00000
126 -1.2519 2.00000
127 -1.2378 2.00000
128 -1.1533 2.00000
129 -1.0965 2.00000
130 -1.0651 2.00000
131 -1.0386 2.00000
132 -0.9855 2.00000
133 -0.9725 2.00000
134 -0.9060 2.00000
135 -0.8725 2.00000
136 -0.8061 2.00000
137 -0.7920 2.00000
138 -0.7581 2.00000
139 -0.7171 2.00000
140 -0.6483 2.00000
141 -0.6186 2.00000
142 -0.5597 2.00000
143 -0.5249 2.00000
144 -0.5174 2.00000
145 -0.4844 2.00000
146 -0.4453 2.00000
147 -0.4116 2.00000
148 -0.3956 2.00000
149 -0.3705 2.00000
150 -0.3049 2.00000
151 -0.2907 2.00000
152 -0.2241 2.00000
153 -0.1302 2.00000
154 -0.1191 2.00000
155 -0.0764 2.00000
156 -0.0576 2.00000
157 -0.0094 2.00000
158 0.0067 2.00000
159 0.0453 2.00000
160 0.1567 2.00000
161 0.1740 2.00000
162 0.2036 2.00000
163 0.2835 2.00000
164 0.2970 2.00000
165 0.3737 2.00000
166 0.4458 2.00000
167 0.4738 2.00000
168 0.4891 2.00000
169 0.5406 2.00000
170 0.6125 2.00000
171 0.6680 2.00000
172 0.7340 2.00000
173 0.7577 2.00000
174 0.8000 2.00000
175 0.9060 2.00000
176 0.9280 2.00000
177 1.0490 2.00000
178 1.1565 2.00000
179 1.2869 2.00000
180 1.3516 2.00000
181 1.5654 2.00000
182 1.6129 2.00000
183 1.7296 2.00000
184 1.7914 2.00000
185 1.8749 2.00000
186 2.3501 2.00000
187 2.6384 2.00000
188 2.9815 2.00000
189 3.4639 2.00000
190 4.2843 0.94913
191 5.3979 -0.00000
192 6.0116 -0.00000
193 6.1382 -0.00000
194 6.6719 -0.00000
195 6.8736 -0.00000
196 7.0245 -0.00000
197 7.0317 -0.00000
198 7.1980 -0.00000
199 7.4144 -0.00000
200 7.5445 -0.00000
201 7.9043 -0.00000
202 8.0161 -0.00000
203 8.0617 -0.00000
204 8.1324 -0.00000
205 8.2593 -0.00000
206 8.2769 -0.00000
207 8.3909 -0.00000
208 8.4517 -0.00000
209 8.4688 -0.00000
210 8.6218 -0.00000
211 8.7276 -0.00000
212 8.7652 -0.00000
213 8.8110 -0.00000
214 8.8908 -0.00000
215 8.9459 -0.00000
216 8.9867 -0.00000
217 9.0623 -0.00000
218 9.1226 -0.00000
219 9.1766 -0.00000
220 9.2665 -0.00000
221 9.3051 -0.00000
222 9.3571 -0.00000
223 9.4777 -0.00000
224 9.5476 -0.00000
225 9.5525 -0.00000
226 9.5920 -0.00000
227 9.6741 0.00000
228 9.7303 0.00000
229 9.8526 0.00000
230 9.9126 0.00000
231 9.9352 0.00000
232 10.0213 0.00000
233 10.0921 0.00000
234 10.1073 0.00000
235 10.1698 0.00000
236 10.2695 0.00000
237 10.3384 0.00000
238 10.3666 0.00000
239 10.4275 0.00000
240 10.4694 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2836 2.00000
2 -18.0155 2.00000
3 -17.8755 2.00000
4 -17.7883 2.00000
5 -17.6339 2.00000
6 -17.6038 2.00000
7 -17.5591 2.00000
8 -17.4383 2.00000
9 -17.3692 2.00000
10 -17.2354 2.00000
11 -17.1701 2.00000
12 -17.1347 2.00000
13 -17.0379 2.00000
14 -16.8949 2.00000
15 -16.8552 2.00000
16 -16.8342 2.00000
17 -16.8235 2.00000
18 -16.7584 2.00000
19 -16.6956 2.00000
20 -16.6641 2.00000
21 -16.5836 2.00000
22 -16.5645 2.00000
23 -16.5136 2.00000
24 -16.4079 2.00000
25 -16.3901 2.00000
26 -16.3108 2.00000
27 -16.2620 2.00000
28 -16.2409 2.00000
29 -16.2081 2.00000
30 -16.1632 2.00000
31 -15.8478 2.00000
32 -14.0229 2.00000
33 -13.5725 2.00000
34 -13.3135 2.00000
35 -13.0039 2.00000
36 -12.9883 2.00000
37 -12.9298 2.00000
38 -12.7432 2.00000
39 -12.6704 2.00000
40 -10.0556 2.00000
41 -9.9759 2.00000
42 -9.5789 2.00000
43 -9.4934 2.00000
44 -9.2584 2.00000
45 -9.1815 2.00000
46 -8.3856 2.00000
47 -7.6030 2.00000
48 -7.1843 2.00000
49 -7.1129 2.00000
50 -6.9320 2.00000
51 -6.7371 2.00000
52 -6.6912 2.00000
53 -6.6509 2.00000
54 -6.4960 2.00000
55 -6.3405 2.00000
56 -6.2707 2.00000
57 -6.1612 2.00000
58 -5.9401 2.00000
59 -5.8802 2.00000
60 -5.6214 2.00000
61 -5.4858 2.00000
62 -5.3673 2.00000
63 -5.2288 2.00000
64 -5.0937 2.00000
65 -4.9492 2.00000
66 -4.9087 2.00000
67 -4.7635 2.00000
68 -4.7006 2.00000
69 -4.6143 2.00000
70 -4.5021 2.00000
71 -4.4542 2.00000
72 -4.3565 2.00000
73 -4.2691 2.00000
74 -4.2144 2.00000
75 -4.1626 2.00000
76 -4.0980 2.00000
77 -4.0171 2.00000
78 -3.9361 2.00000
79 -3.9200 2.00000
80 -3.7914 2.00000
81 -3.7576 2.00000
82 -3.7384 2.00000
83 -3.6609 2.00000
84 -3.5701 2.00000
85 -3.5367 2.00000
86 -3.4486 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.812 26.249 0.009 0.017 -0.006 0.017 0.031 -0.012
26.249 36.630 0.012 0.023 -0.009 0.024 0.044 -0.016
0.009 0.012 4.232 -0.001 -0.000 7.890 -0.002 -0.000
0.017 0.023 -0.001 4.226 0.001 -0.002 7.878 0.001
-0.006 -0.009 -0.000 0.001 4.231 -0.000 0.001 7.888
0.017 0.024 7.890 -0.002 -0.000 14.719 -0.004 -0.000
0.031 0.044 -0.002 7.878 0.001 -0.004 14.696 0.003
-0.012 -0.016 -0.000 0.001 7.888 -0.000 0.003 14.716
total augmentation occupancy for first ion, spin component: 1
9.654 -4.943 0.529 3.130 -0.319 -0.218 -1.146 0.142
-4.943 2.910 -0.458 -2.280 0.281 0.169 0.731 -0.112
0.529 -0.458 3.591 1.186 2.071 -1.109 -0.399 -0.768
3.130 -2.280 1.186 4.538 -0.447 -0.406 -1.266 0.122
-0.319 0.281 2.071 -0.447 4.909 -0.769 0.118 -1.591
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-1.146 0.731 -0.399 -1.266 0.118 0.135 0.390 -0.032
0.142 -0.112 -0.768 0.122 -1.591 0.285 -0.032 0.535
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4206.61395 -4049.52109 -3622.37794 456.78393 -298.30150 253.84880
Hartree 2650.39966 2600.86667 2878.49866 47.33755 -218.33651 85.67112
E(xc) -1642.37662 -1641.51129 -1641.91613 0.47126 -0.26499 0.65798
Local -3723.21365 -3760.31702 -4469.38649 -462.55346 515.21800 -316.21338
n-local -106.85394 -103.72994 -96.85270 15.16557 0.18755 -2.14602
augment 91.36208 88.59147 86.22196 -3.74714 -0.62533 -0.87634
Kinetic 6465.62240 6393.99605 6389.83601 -62.71882 -0.68998 -28.52936
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 5.7036401 5.7525182 1.4010361 -9.2610956 -2.8127604 -7.5871927
in kB 8.7132780 8.7879476 2.1403204 -14.1478949 -4.2969687 -11.5907243
external PRESSURE = 6.5471820 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.297E+02 -.200E+02 -.106E+02 0.341E+02 0.231E+02 0.118E+02 -.437E+01 -.309E+01 -.128E+01 0.164E-03 -.213E-03 -.195E-03
-.372E+02 0.160E+02 0.878E+01 0.421E+02 -.177E+02 -.900E+01 -.493E+01 0.162E+01 0.252E+00 0.300E-03 0.151E-03 0.529E-03
0.250E+02 -.129E+02 -.390E+02 -.278E+02 0.138E+02 0.435E+02 0.297E+01 -.957E+00 -.456E+01 0.552E-03 -.234E-04 0.365E-03
0.116E+02 0.328E+02 -.188E+02 -.134E+02 -.371E+02 0.215E+02 0.177E+01 0.441E+01 -.277E+01 0.492E-03 0.331E-03 -.568E-03
0.460E+02 -.138E+02 0.368E+02 -.503E+02 0.142E+02 -.396E+02 0.436E+01 -.431E+00 0.278E+01 -.450E-03 0.895E-04 0.359E-03
0.105E+01 -.450E+02 0.171E+02 -.335E+01 0.497E+02 -.189E+02 0.234E+01 -.473E+01 0.179E+01 -.413E-04 -.337E-04 0.356E-03
0.166E+02 0.372E+02 0.288E+02 -.190E+02 -.407E+02 -.323E+02 0.237E+01 0.343E+01 0.341E+01 0.550E-03 0.773E-04 0.115E-03
0.202E+02 -.547E+02 -.504E+02 -.215E+02 0.598E+02 0.550E+02 0.129E+01 -.511E+01 -.463E+01 -.578E-03 0.179E-03 -.590E-04
0.289E+02 0.310E+02 0.553E+02 -.311E+02 -.351E+02 -.595E+02 0.214E+01 0.407E+01 0.412E+01 0.563E-03 -.477E-03 0.555E-03
-----------------------------------------------------------------------------------------------
0.508E+02 -.102E+03 -.189E+02 0.107E-13 -.107E-12 0.519E-12 -.508E+02 0.102E+03 0.190E+02 -.584E-02 -.667E-02 0.463E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.15297 6.46950 8.48856 -0.015604 0.039258 0.186571
7.98914 5.49752 8.31022 -0.077937 -0.066899 -0.096546
3.64552 4.50265 -0.00460 -0.221433 -0.044244 -0.101510
2.08677 8.23337 2.65941 -0.013505 -0.008512 -0.109870
6.87196 8.37849 0.29715 -0.044273 0.034535 -0.011939
6.28563 5.46442 6.75764 0.064202 -0.033774 0.094158
2.16226 1.24301 5.10273 0.012545 -0.004790 -0.158887
5.30617 4.61862 2.72028 0.043879 -0.006924 -0.081538
5.43713 1.08680 9.43900 0.042091 0.115130 0.153927
0.14089 4.90794 5.45103 -0.045322 -0.008260 -0.075238
4.40097 0.10023 6.90573 0.111164 -0.012658 0.007168
2.26149 2.46446 9.80714 -0.162907 0.242940 0.060785
10.02231 1.13453 8.93409 -0.114690 0.078080 0.177323
8.59622 8.86436 4.21963 -0.010532 -0.113109 -0.205605
6.00577 1.72763 2.14008 -0.018276 -0.011613 0.039831
9.94988 7.06304 0.67253 -0.004855 0.011188 0.079591
8.79494 3.46838 7.43994 -0.077343 0.101823 -0.020908
6.17941 2.53064 7.02428 0.066200 0.054786 0.041923
1.36351 2.02669 2.30747 0.014164 0.048180 0.158072
5.87134 8.21257 5.45990 -0.060419 -0.080335 -0.086679
0.25151 9.51752 6.49898 -0.037215 -0.059928 0.068076
5.01794 9.00686 2.64093 0.013887 0.057976 -0.039885
0.28198 6.94506 7.76388 -0.031123 0.045386 0.002150
8.29311 5.91149 3.17381 -0.011793 -0.061017 0.115225
9.21986 1.23805 1.79965 -0.043267 0.009566 -0.020758
5.96168 7.43858 9.45881 -0.012360 -0.034555 0.026931
3.84252 5.82944 9.19759 0.110775 -0.070747 -0.082038
4.83215 4.62972 1.11303 -0.107588 0.021123 0.075446
2.03509 1.02694 3.46760 0.019280 0.058691 0.231263
2.32206 1.58329 1.02741 -0.022927 -0.083307 0.081016
3.71858 3.06189 9.24746 -0.059227 0.113181 0.039187
5.58433 3.98245 6.57130 0.011431 -0.032733 0.024229
6.07307 8.19446 1.71635 0.035976 0.000330 0.033200
6.21677 6.61261 5.57825 -0.007868 0.134156 -0.091909
4.20884 0.44816 8.50309 -0.073797 -0.044835 -0.019150
5.10556 1.63508 0.77445 0.025168 -0.060986 -0.102825
8.18240 7.51141 3.42179 0.091196 0.202431 0.052354
6.14587 2.34727 8.64071 0.028082 -0.031022 -0.070367
5.40022 1.28809 6.33342 -0.110211 -0.016050 0.005889
0.49173 6.61143 9.37467 -0.083565 -0.005282 0.011815
1.45397 1.51766 8.74640 0.068352 0.067592 0.023093
8.80362 6.88064 7.61751 0.034108 0.084070 -0.048436
1.01630 7.93229 1.41316 0.044736 -0.064347 -0.041094
7.74378 2.47019 6.58811 0.072835 0.074018 0.032154
9.26741 2.58500 8.75026 0.028986 -0.112917 0.027007
6.80686 5.29826 2.84483 0.088542 0.061234 0.037764
4.89810 8.35676 4.14300 0.033193 0.008979 0.034243
5.02250 8.71334 6.81034 0.021315 -0.086504 -0.032366
9.83867 8.57626 5.25742 0.096000 -0.083748 0.084523
3.52205 8.85370 1.98386 -0.126611 0.018659 -0.031614
5.69999 0.31733 2.90373 -0.102392 -0.174040 0.027079
0.81331 5.86849 6.61377 0.017854 0.136993 0.116695
9.99593 3.54209 6.31926 -0.136278 -0.038624 0.086098
8.96435 5.31608 4.58018 0.044105 -0.068754 0.125570
2.82568 2.73459 5.34755 0.061757 -0.172294 0.013821
9.70644 0.62958 0.32253 -0.057565 -0.010273 -0.078882
6.74944 9.98704 9.58063 0.013378 -0.062419 -0.065033
9.28758 0.07161 3.19990 -0.008603 0.009032 -0.026939
1.81165 4.19330 0.18525 0.077295 -0.146008 -0.038415
9.26780 10.03252 7.83251 -0.042835 0.094228 0.014978
3.98048 5.53747 3.67797 0.025365 0.092992 -0.044287
7.22380 9.39495 5.29038 -0.061116 -0.019318 0.016849
9.41585 5.60510 1.72450 0.075874 0.014457 -0.106435
8.57907 8.10462 0.41884 0.048499 -0.044962 -0.060325
3.16837 0.02825 5.75115 -0.001696 0.106951 0.063438
1.36087 4.47164 4.35373 -0.011364 -0.030688 -0.165537
1.20877 8.37846 7.38814 -0.143937 0.052883 0.078908
5.43525 2.96678 3.15764 -0.084280 -0.071986 0.027799
7.67930 2.01546 1.66425 -0.048757 -0.140681 0.108898
0.70863 0.90166 5.88075 -0.012621 0.031811 0.004638
3.69015 5.01735 5.01786 0.033294 -0.062587 -0.056525
2.60892 4.02999 4.94879 0.166192 0.159242 0.019550
8.98188 9.04585 0.26781 -0.000754 -0.030840 0.009575
3.17248 9.32370 5.21107 0.022058 -0.141256 -0.095139
2.05423 8.07035 6.90766 0.143886 -0.012890 -0.033544
5.03504 2.67807 4.04958 -0.031459 0.022671 0.075272
7.67192 2.71815 0.91763 0.051483 0.122747 -0.119181
0.02131 1.64987 5.98428 -0.003429 0.062143 -0.013699
6.91421 9.64106 8.54857 -0.005793 0.013033 0.001238
9.36210 0.81448 4.02669 0.060330 -0.014457 -0.069842
1.34573 4.74741 9.51941 0.091867 0.089081 0.112854
8.39987 0.42203 7.45085 0.013445 -0.013711 0.008984
4.35424 6.55436 3.78305 0.012988 0.041831 -0.089656
7.62886 9.57836 6.28736 -0.022241 -0.008049 -0.047712
0.13736 5.10881 2.15171 0.036771 0.045918 -0.011612
7.61925 0.43766 9.83324 0.014604 0.007066 0.002269
0.17679 9.88370 3.12669 -0.008417 -0.046500 0.026916
1.23182 4.37402 1.08946 0.183023 -0.093686 -0.027423
8.92354 9.15889 8.39838 0.009831 0.119209 -0.030386
3.05865 5.62577 3.05682 0.077145 -0.075757 -0.068953
6.75811 0.15895 4.93396 0.033605 -0.017550 0.027679
8.93374 4.89787 1.03361 -0.012908 -0.115108 -0.019871
3.48798 5.77284 5.67657 -0.042875 0.014458 -0.073424
0.99362 3.75806 3.68582 -0.058792 -0.068527 -0.102037
-----------------------------------------------------------------------------------
total drift: -0.022402 -0.005710 0.026785
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.5666344961 eV
energy without entropy= -629.5114456463 energy(sigma->0) = -629.54823821
d Force = 0.3496920E-02[ 0.661E-04, 0.693E-02] d Energy = 0.3533793E-02-0.369E-04
d Force =-0.3150323E+01[-0.313E+01,-0.318E+01] d Ewald =-0.3150331E+01 0.750E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.1348874E-01 (-0.2612776E+01)
number of electron 379.0000343 magnetization
augmentation part 18.6826654 magnetization
free energy = -0.629553147785E+03 energy without entropy= -0.629497916099E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 2) ---------------------------------------
eigenvalue-minimisations : 4448
total energy-change (2. order) :-0.5110679E-01 (-0.5750400E-01)
number of electron 379.0000343 magnetization
augmentation part 18.6878770 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8276
0.8276
free energy = -0.629604254576E+03 energy without entropy= -0.629549028117E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 3) ---------------------------------------
eigenvalue-minimisations : 4616
total energy-change (2. order) : 0.3559487E-02 (-0.9039542E-03)
number of electron 379.0000343 magnetization
augmentation part 18.6855773 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4620
1.0172 1.9068
free energy = -0.629600695089E+03 energy without entropy= -0.629545468656E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 4) ---------------------------------------
eigenvalue-minimisations : 4544
total energy-change (2. order) : 0.1645756E-02 (-0.9750492E-03)
number of electron 379.0000343 magnetization
augmentation part 18.6827769 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2572
2.0328 0.9660 0.7729
free energy = -0.629599049333E+03 energy without entropy= -0.629543820530E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 5) ---------------------------------------
eigenvalue-minimisations : 4408
total energy-change (2. order) :-0.7091412E-04 (-0.2385904E-03)
number of electron 379.0000343 magnetization
augmentation part 18.6835691 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2302
2.2362 0.8694 0.9076 0.9076
free energy = -0.629599120248E+03 energy without entropy= -0.629543892808E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 6) ---------------------------------------
eigenvalue-minimisations : 4456
total energy-change (2. order) : 0.3331121E-04 (-0.7266531E-04)
number of electron 379.0000343 magnetization
augmentation part 18.6838511 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2443
2.2587 1.0358 1.0358 0.9455 0.9455
free energy = -0.629599086936E+03 energy without entropy= -0.629543860850E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 7) ---------------------------------------
eigenvalue-minimisations : 4504
total energy-change (2. order) : 0.9611842E-05 (-0.7595792E-05)
number of electron 379.0000343 magnetization
augmentation part 18.6838511 magnetization
free energy = -0.629599077325E+03 energy without entropy= -0.629543850875E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.8006 2 -84.8872 3 -86.7935 4 -86.0618 5 -86.4582
6 -86.4015 7 -86.3938 8 -86.2916 9 -86.5178 10 -86.6815
11 -87.0085 12 -86.4312 13 -86.5636 14 -85.8513 15 -86.6339
16 -86.4812 17 -86.1947 18 -86.7448 19 -85.9995 20 -86.7104
21 -85.8522 22 -87.0336 23 -86.6370 24 -86.5842 25 -86.2925
26 -73.0412 27 -73.2782 28 -72.8583 29 -72.7726 30 -72.5510
31 -72.4803 32 -72.9411 33 -72.7012 34 -73.1009 35 -72.8478
36 -72.5981 37 -72.5151 38 -72.5646 39 -72.9871 40 -72.5114
41 -72.7610 42 -72.1443 43 -72.6209 44 -72.5799 45 -72.5807
46 -72.6025 47 -73.0337 48 -73.1460 49 -72.1835 50 -72.6795
51 -72.9244 52 -72.6958 53 -72.5679 54 -72.7296 55 -73.0308
56 -73.0081 57 -49.9584 58 -50.2347 59 -50.0365 60 -49.9891
61 -50.7182 62 -49.8777 63 -50.1774 64 -64.8411 65 -65.0831
66 -64.7562 67 -64.7229 68 -64.8087 69 -65.3004 70 -64.6543
71 -64.7112 72 -29.9237 73 -35.6843 74 -36.0870 75 -35.7395
76 -35.7558 77 -36.0705 78 -35.6187 79 -34.4582 80 -34.5221
81 -34.0775 82 -34.4558 83 -34.0316 84 -34.4271 85 -34.3900
86 -34.3745 87 -34.4564 88 -34.2812 89 -34.2831 90 -33.7015
91 -34.1933 92 -34.1956 93 -35.4557 94 -35.4961
E-fermi : 4.2745 XC(G=0): -9.0530 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2832 2.00000
2 -18.0270 2.00000
3 -17.8704 2.00000
4 -17.7568 2.00000
5 -17.6468 2.00000
6 -17.6268 2.00000
7 -17.5694 2.00000
8 -17.4462 2.00000
9 -17.3668 2.00000
10 -17.2296 2.00000
11 -17.1699 2.00000
12 -17.1196 2.00000
13 -17.0830 2.00000
14 -16.8977 2.00000
15 -16.8637 2.00000
16 -16.8441 2.00000
17 -16.8125 2.00000
18 -16.7571 2.00000
19 -16.7131 2.00000
20 -16.6456 2.00000
21 -16.6291 2.00000
22 -16.5287 2.00000
23 -16.5024 2.00000
24 -16.4013 2.00000
25 -16.3982 2.00000
26 -16.3530 2.00000
27 -16.2817 2.00000
28 -16.2413 2.00000
29 -16.2234 2.00000
30 -16.1681 2.00000
31 -15.8465 2.00000
32 -14.0264 2.00000
33 -13.5423 2.00000
34 -13.3097 2.00000
35 -12.9952 2.00000
36 -12.9794 2.00000
37 -12.9025 2.00000
38 -12.7670 2.00000
39 -12.6423 2.00000
40 -10.0528 2.00000
41 -9.9686 2.00000
42 -9.6050 2.00000
43 -9.5043 2.00000
44 -9.2814 2.00000
45 -9.1659 2.00000
46 -8.4056 2.00000
47 -7.6405 2.00000
48 -7.2272 2.00000
49 -7.0225 2.00000
50 -6.9381 2.00000
51 -6.7988 2.00000
52 -6.6640 2.00000
53 -6.6151 2.00000
54 -6.5453 2.00000
55 -6.3932 2.00000
56 -6.2002 2.00000
57 -6.1601 2.00000
58 -5.9595 2.00000
59 -5.7908 2.00000
60 -5.6266 2.00000
61 -5.4418 2.00000
62 -5.3558 2.00000
63 -5.2941 2.00000
64 -5.1014 2.00000
65 -4.9068 2.00000
66 -4.8544 2.00000
67 -4.7995 2.00000
68 -4.6864 2.00000
69 -4.5920 2.00000
70 -4.5591 2.00000
71 -4.4452 2.00000
72 -4.4029 2.00000
73 -4.3410 2.00000
74 -4.2678 2.00000
75 -4.1611 2.00000
76 -4.0912 2.00000
77 -4.0157 2.00000
78 -3.9784 2.00000
79 -3.8960 2.00000
80 -3.8197 2.00000
81 -3.7696 2.00000
82 -3.7067 2.00000
83 -3.6348 2.00000
84 -3.5720 2.00000
85 -3.5438 2.00000
86 -3.4941 2.00000
87 -3.3953 2.00000
88 -3.3707 2.00000
89 -3.2911 2.00000
90 -3.2296 2.00000
91 -3.1840 2.00000
92 -3.1095 2.00000
93 -3.0915 2.00000
94 -3.0075 2.00000
95 -2.9218 2.00000
96 -2.8700 2.00000
97 -2.8068 2.00000
98 -2.7601 2.00000
99 -2.6964 2.00000
100 -2.6782 2.00000
101 -2.6149 2.00000
102 -2.5675 2.00000
103 -2.5154 2.00000
104 -2.4180 2.00000
105 -2.3246 2.00000
106 -2.2626 2.00000
107 -2.2374 2.00000
108 -2.1863 2.00000
109 -2.0904 2.00000
110 -2.0831 2.00000
111 -1.9942 2.00000
112 -1.9051 2.00000
113 -1.8721 2.00000
114 -1.8418 2.00000
115 -1.7743 2.00000
116 -1.6983 2.00000
117 -1.6761 2.00000
118 -1.6408 2.00000
119 -1.5871 2.00000
120 -1.5614 2.00000
121 -1.5208 2.00000
122 -1.4315 2.00000
123 -1.3930 2.00000
124 -1.3721 2.00000
125 -1.3089 2.00000
126 -1.2553 2.00000
127 -1.2382 2.00000
128 -1.1593 2.00000
129 -1.0884 2.00000
130 -1.0619 2.00000
131 -1.0453 2.00000
132 -0.9858 2.00000
133 -0.9760 2.00000
134 -0.9129 2.00000
135 -0.8707 2.00000
136 -0.8162 2.00000
137 -0.7939 2.00000
138 -0.7578 2.00000
139 -0.7190 2.00000
140 -0.6492 2.00000
141 -0.6226 2.00000
142 -0.5592 2.00000
143 -0.5221 2.00000
144 -0.5151 2.00000
145 -0.4871 2.00000
146 -0.4575 2.00000
147 -0.4084 2.00000
148 -0.3963 2.00000
149 -0.3706 2.00000
150 -0.3091 2.00000
151 -0.2941 2.00000
152 -0.2203 2.00000
153 -0.1350 2.00000
154 -0.1188 2.00000
155 -0.0734 2.00000
156 -0.0639 2.00000
157 -0.0063 2.00000
158 -0.0021 2.00000
159 0.0397 2.00000
160 0.1509 2.00000
161 0.1671 2.00000
162 0.1994 2.00000
163 0.2855 2.00000
164 0.2917 2.00000
165 0.3670 2.00000
166 0.4458 2.00000
167 0.4687 2.00000
168 0.4849 2.00000
169 0.5294 2.00000
170 0.6146 2.00000
171 0.6674 2.00000
172 0.7283 2.00000
173 0.7524 2.00000
174 0.7979 2.00000
175 0.8999 2.00000
176 0.9247 2.00000
177 1.0596 2.00000
178 1.1582 2.00000
179 1.2652 2.00000
180 1.3556 2.00000
181 1.5708 2.00000
182 1.6193 2.00000
183 1.7372 2.00000
184 1.7733 2.00000
185 1.8928 2.00000
186 2.3537 2.00000
187 2.6566 2.00000
188 2.9630 2.00000
189 3.4663 2.00000
190 4.2804 0.94989
191 5.4260 -0.00000
192 6.0102 -0.00000
193 6.1412 -0.00000
194 6.6635 -0.00000
195 6.8599 -0.00000
196 7.0159 -0.00000
197 7.0518 -0.00000
198 7.1983 -0.00000
199 7.4207 -0.00000
200 7.5502 -0.00000
201 7.9076 -0.00000
202 8.0220 -0.00000
203 8.0674 -0.00000
204 8.1314 -0.00000
205 8.2695 -0.00000
206 8.2861 -0.00000
207 8.3827 -0.00000
208 8.4695 -0.00000
209 8.4739 -0.00000
210 8.6206 -0.00000
211 8.7220 -0.00000
212 8.7691 -0.00000
213 8.8140 -0.00000
214 8.8970 -0.00000
215 8.9362 -0.00000
216 8.9959 -0.00000
217 9.0696 -0.00000
218 9.1304 -0.00000
219 9.1817 -0.00000
220 9.2636 -0.00000
221 9.3111 -0.00000
222 9.3563 -0.00000
223 9.4765 -0.00000
224 9.5582 -0.00000
225 9.5660 -0.00000
226 9.6109 0.00000
227 9.6787 0.00000
228 9.7371 0.00000
229 9.8577 0.00000
230 9.9168 0.00000
231 9.9409 0.00000
232 10.0325 0.00000
233 10.0940 0.00000
234 10.1111 0.00000
235 10.1783 0.00000
236 10.2708 0.00000
237 10.3483 0.00000
238 10.3728 0.00000
239 10.4285 0.00000
240 10.4760 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2753 2.00000
2 -18.0249 2.00000
3 -17.8854 2.00000
4 -17.7921 2.00000
5 -17.6398 2.00000
6 -17.6039 2.00000
7 -17.5557 2.00000
8 -17.4364 2.00000
9 -17.3621 2.00000
10 -17.2477 2.00000
11 -17.1773 2.00000
12 -17.1343 2.00000
13 -17.0493 2.00000
14 -16.8909 2.00000
15 -16.8725 2.00000
16 -16.8411 2.00000
17 -16.8361 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.808 26.244 0.009 0.017 -0.007 0.017 0.032 -0.012
26.244 36.623 0.012 0.024 -0.009 0.023 0.045 -0.017
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-0.012 -0.017 -0.000 0.001 7.887 -0.000 0.003 14.714
total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4216.06310 -4043.28722 -3611.63118 460.59319 -306.08759 248.36280
Hartree 2646.21415 2604.35317 2886.28157 47.66070 -222.13835 82.63518
E(xc) -1642.46761 -1641.63595 -1642.02724 0.47490 -0.26428 0.66234
Local -3709.93760 -3769.96700 -4487.96739 -466.17972 526.44660 -307.79641
n-local -107.17597 -103.11977 -96.55017 15.24182 -0.04098 -2.35204
augment 91.40181 88.56230 86.21703 -3.76514 -0.58531 -0.85640
Kinetic 6466.33525 6394.27536 6390.18748 -63.09292 -0.20207 -28.36501
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 5.6845984 6.5585514 1.8877648 -9.0671699 -2.8719697 -7.7095271
in kB 8.6841886 10.0193000 2.8838810 -13.8516405 -4.3874210 -11.7776108
external PRESSURE = 7.1957899 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.163E+02 0.138E+02 -.478E+02 -.191E+02 -.158E+02 0.542E+02 0.277E+01 0.198E+01 -.633E+01 0.121E-03 0.970E-03 -.205E-02
-.131E+02 -.603E+02 0.355E+02 0.131E+02 0.650E+02 -.405E+02 0.286E-02 -.475E+01 0.499E+01 -.508E-03 0.123E-02 0.145E-02
0.404E+02 -.344E+02 0.868E+01 -.450E+02 0.397E+02 -.801E+01 0.467E+01 -.528E+01 -.689E+00 -.433E-04 0.896E-03 -.148E-02
-.912E+01 0.206E+02 0.392E+02 0.992E+01 -.223E+02 -.442E+02 -.794E+00 0.169E+01 0.498E+01 0.894E-05 0.940E-04 0.158E-02
0.529E+01 -.422E+02 -.215E+02 -.482E+01 0.456E+02 0.253E+02 -.420E+00 -.340E+01 -.386E+01 -.237E-03 0.786E-03 -.181E-02
0.197E+02 -.192E+02 0.254E+02 -.221E+02 0.221E+02 -.292E+02 0.242E+01 -.288E+01 0.399E+01 0.864E-03 0.364E-03 0.176E-02
0.308E+02 -.107E+02 0.163E+02 -.351E+02 0.135E+02 -.182E+02 0.431E+01 -.280E+01 0.191E+01 0.305E-03 0.396E-03 0.352E-03
0.663E+01 -.284E+02 0.631E+01 -.465E+01 0.339E+02 -.580E+01 -.199E+01 -.543E+01 -.595E+00 -.380E-03 -.137E-02 -.194E-02
-.150E+02 -.743E+01 -.362E+02 0.170E+02 0.833E+01 0.412E+02 -.204E+01 -.917E+00 -.499E+01 -.716E-04 0.134E-03 -.116E-02
-.363E+02 0.239E+02 -.108E+02 0.406E+02 -.262E+02 0.130E+02 -.430E+01 0.237E+01 -.220E+01 0.632E-03 -.378E-03 -.351E-03
-.297E+02 -.199E+02 -.104E+02 0.341E+02 0.230E+02 0.117E+02 -.437E+01 -.309E+01 -.126E+01 -.134E-03 0.654E-03 0.223E-02
-.374E+02 0.161E+02 0.888E+01 0.423E+02 -.178E+02 -.912E+01 -.493E+01 0.164E+01 0.259E+00 -.335E-04 0.758E-04 -.118E-02
0.247E+02 -.132E+02 -.390E+02 -.275E+02 0.141E+02 0.436E+02 0.294E+01 -.983E+00 -.457E+01 0.926E-03 0.583E-03 0.120E-02
0.117E+02 0.329E+02 -.188E+02 -.135E+02 -.373E+02 0.216E+02 0.179E+01 0.443E+01 -.278E+01 -.169E-03 0.864E-04 0.108E-02
0.461E+02 -.136E+02 0.367E+02 -.504E+02 0.139E+02 -.396E+02 0.438E+01 -.385E+00 0.280E+01 0.137E-04 -.737E-03 -.128E-02
0.885E+00 -.451E+02 0.170E+02 -.318E+01 0.499E+02 -.188E+02 0.233E+01 -.474E+01 0.177E+01 -.630E-04 0.523E-03 -.211E-02
0.165E+02 0.374E+02 0.284E+02 -.188E+02 -.409E+02 -.318E+02 0.234E+01 0.348E+01 0.338E+01 -.228E-04 -.294E-03 0.130E-02
0.205E+02 -.548E+02 -.501E+02 -.219E+02 0.600E+02 0.547E+02 0.135E+01 -.513E+01 -.460E+01 -.393E-03 -.108E-02 -.147E-02
0.288E+02 0.308E+02 0.551E+02 -.310E+02 -.349E+02 -.593E+02 0.212E+01 0.404E+01 0.412E+01 0.163E-03 0.571E-03 -.149E-02
-----------------------------------------------------------------------------------------------
0.501E+02 -.102E+03 -.184E+02 0.426E-13 0.249E-12 -.213E-12 -.501E+02 0.102E+03 0.184E+02 -.766E-02 0.120E-01 0.747E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.15630 6.47450 8.48269 0.148995 0.070094 0.067437
7.99174 5.50297 8.30588 -0.120327 -0.062398 -0.096913
3.65615 4.49811 -0.00931 -0.193219 -0.020702 -0.015619
2.08186 8.23620 2.65192 -0.043844 -0.035511 -0.075782
6.87207 8.38133 0.30225 -0.075784 -0.099806 -0.051135
6.29393 5.46471 6.74720 0.009899 0.092353 0.121865
2.16396 1.24693 5.10231 -0.017352 -0.027979 0.046187
5.30661 4.61697 2.71637 -0.019455 0.130351 0.047992
5.43599 1.08842 9.44314 -0.048852 -0.062142 -0.101691
0.14172 4.90352 5.45048 -0.013067 0.020243 -0.025123
4.40412 0.09974 6.90421 0.077971 -0.070654 0.076002
2.25783 2.47416 9.81306 -0.128329 0.020903 0.033200
10.01582 1.13836 8.93592 -0.010685 0.067776 0.079645
8.59828 8.85881 4.21594 0.052646 0.004674 -0.031219
5.99863 1.72657 2.14273 0.057954 -0.035675 0.055121
9.94923 7.05618 0.67052 -0.033485 0.109132 -0.023465
8.79217 3.47138 7.44165 -0.081245 0.112783 0.060738
6.18179 2.53352 7.02581 -0.037682 -0.102659 0.059480
1.35966 2.02489 2.31183 -0.013320 0.039409 0.150450
5.86920 8.21183 5.45461 -0.052298 -0.028813 -0.004758
0.25087 9.52171 6.49986 -0.057491 -0.022000 0.076019
5.01267 9.01137 2.64357 -0.036959 -0.064847 -0.062465
0.27834 6.94828 7.75850 -0.032428 0.101468 0.049205
8.29602 5.90434 3.17470 0.008583 0.011177 0.051803
9.21634 1.23221 1.79793 -0.026042 0.025125 0.001578
5.95941 7.43494 9.46834 -0.029209 -0.035996 0.046348
3.85562 5.80945 9.17800 0.014177 -0.044641 -0.033766
4.83621 4.63433 1.11288 -0.068719 0.001198 0.007551
2.03223 1.02783 3.47458 0.025379 0.074912 0.038796
2.31765 1.58451 1.03139 -0.025079 -0.049725 0.027301
3.72457 3.05513 9.25507 -0.130274 0.062779 0.003934
5.58557 3.98315 6.57684 -0.030926 0.026125 -0.016838
6.07476 8.20344 1.72238 0.021971 -0.011704 0.070656
6.22204 6.61651 5.56663 0.005328 -0.042687 -0.024740
4.20445 0.44356 8.50218 0.066001 0.028308 0.049601
5.10271 1.63153 0.77484 0.008265 -0.007459 0.049939
8.19613 7.50820 3.41974 0.064340 -0.013125 -0.027270
6.14890 2.34312 8.64144 0.025061 -0.000613 -0.050692
5.40618 1.28491 6.33638 -0.066832 0.062040 -0.000458
0.48288 6.60647 9.36847 -0.045953 -0.037834 0.013778
1.44793 1.53103 8.74781 0.046746 0.090235 0.087603
8.80070 6.88659 7.61088 0.013461 0.083998 -0.044333
1.01632 7.92949 1.40241 0.067081 -0.065839 -0.020515
7.74281 2.47446 6.58875 0.140292 0.066412 -0.010624
9.25920 2.58494 8.75227 -0.011954 -0.034778 0.035239
6.80399 5.30177 2.85439 0.118097 0.030949 -0.001277
4.88884 8.36095 4.14587 0.004727 0.005394 -0.036450
5.02512 8.70841 6.81039 -0.018030 0.006167 -0.054600
9.84042 8.57717 5.26124 0.023659 -0.082031 -0.005332
3.51765 8.85371 1.98190 -0.054718 0.039257 -0.041304
5.68953 0.31844 2.91103 -0.065554 -0.024713 0.008362
0.80772 5.87745 6.60757 0.054783 0.039889 0.022503
9.99597 3.54570 6.32966 -0.048952 -0.048645 0.012743
8.96407 5.30259 4.57876 0.017273 -0.039023 0.090620
2.83213 2.73379 5.35816 0.065661 -0.007689 -0.057918
9.70033 0.62795 0.31904 -0.057175 -0.024801 0.005651
6.74619 9.98332 9.58389 -0.005224 0.054357 -0.062105
9.28705 0.06680 3.19779 -0.010639 -0.013288 -0.057100
1.82617 4.19813 0.19829 0.008699 -0.017690 -0.089557
9.26317 10.03752 7.83079 0.025010 0.110046 0.004873
3.97702 5.54213 3.67154 0.091274 -0.042970 -0.017910
7.22355 9.38994 5.28561 -0.046575 -0.006019 -0.022280
9.42112 5.60127 1.71915 -0.038494 -0.063173 0.023811
8.57884 8.09933 0.41574 0.003806 -0.055976 -0.032305
3.16756 0.03279 5.75249 0.064362 -0.111626 -0.004893
1.36120 4.46310 4.35506 0.054474 -0.026981 -0.130837
1.20482 8.38435 7.39357 0.048178 -0.022318 -0.003146
5.42739 2.96753 3.15761 -0.052350 -0.088622 -0.025956
7.67625 2.01071 1.66804 -0.119066 0.010846 -0.025966
0.70869 0.90419 5.87883 -0.049108 0.071615 0.021018
3.68992 5.02121 5.01548 0.101388 0.006864 -0.102479
2.61571 4.03065 4.95033 0.033477 0.018582 0.024211
8.98050 9.03931 0.26125 0.029727 -0.007590 0.005619
3.17444 9.32505 5.20951 0.012708 0.010513 -0.009610
2.05732 8.07846 6.91359 -0.023151 0.044961 0.066364
5.03375 2.68565 4.05378 -0.038198 0.001315 0.102772
7.67004 2.72065 0.92077 0.047904 -0.029851 0.032468
0.01847 1.65100 5.98187 0.030198 0.035987 -0.012609
6.90651 9.63653 8.55287 0.005042 0.001275 -0.040849
9.36660 0.80763 4.02407 0.057211 0.011198 -0.043079
1.36106 4.76216 9.53738 0.078525 0.072474 0.124591
8.39642 0.42555 7.44923 -0.029544 0.011966 -0.015133
4.35373 6.55738 3.77476 -0.009379 0.058351 -0.085868
7.62770 9.57147 6.28236 -0.005246 -0.013279 -0.014781
0.14378 5.11322 2.15175 0.057016 0.032171 0.002896
7.61657 0.43492 9.83212 0.017499 0.005155 -0.001060
0.17439 9.87545 3.12251 0.019911 -0.049054 0.017690
1.25302 4.38371 1.10576 0.194054 -0.108412 -0.023570
8.91894 9.16529 8.39545 -0.003075 0.071568 -0.005923
3.05576 5.62103 3.05067 0.058462 -0.049881 -0.068944
6.75970 0.15602 4.93372 0.037187 -0.004069 0.011511
8.94477 4.88304 1.03495 -0.003423 -0.088687 -0.021844
3.47945 5.77828 5.66992 -0.035479 0.018062 -0.064486
0.99619 3.75011 3.68430 -0.050272 -0.066492 -0.088597
-----------------------------------------------------------------------------------
total drift: 0.011955 0.027744 0.014880
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.5990773245 eV
energy without entropy= -629.5438508750 energy(sigma->0) = -629.58066851
d Force = 0.3235304E-01[ 0.173E-01, 0.474E-01] d Energy = 0.3244283E-01-0.898E-04
d Force =-0.7531082E+01[-0.738E+01,-0.768E+01] d Ewald =-0.7531340E+01 0.258E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.032443 1 .order -0.032353 -0.047398 -0.017308
(g-gl).g = 0.796E-01 g.g = 0.795E-01 gl.gl = 0.881E-01
g(Force) = 0.795E-01 g(Stress)= 0.000E+00 ortho = 0.270E-03
gamma = 0.90367
trial = 0.59428
opt step = 0.92684 (harmonic = 0.93613) maximal distance =0.03305503
next E = -629.603936 (d E = -0.03730)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.9505653E-02 (-0.8186310E+00)
number of electron 379.0000365 magnetization
augmentation part 18.6844519 magnetization
free energy = -0.629589581283E+03 energy without entropy= -0.629534330914E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 2) ---------------------------------------
eigenvalue-minimisations : 4448
total energy-change (2. order) :-0.1598029E-01 (-0.1798003E-01)
number of electron 379.0000365 magnetization
augmentation part 18.6862872 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8304
0.8304
free energy = -0.629605561576E+03 energy without entropy= -0.629550314267E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 3) ---------------------------------------
eigenvalue-minimisations : 4616
total energy-change (2. order) : 0.1107826E-02 (-0.2815544E-03)
number of electron 379.0000365 magnetization
augmentation part 18.6856331 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4670
1.0163 1.9178
free energy = -0.629604453750E+03 energy without entropy= -0.629549206338E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 4) ---------------------------------------
eigenvalue-minimisations : 4544
total energy-change (2. order) : 0.5126734E-03 (-0.3025889E-03)
number of electron 379.0000365 magnetization
augmentation part 18.6846849 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2588
2.0429 0.9654 0.7681
free energy = -0.629603941076E+03 energy without entropy= -0.629548692290E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 5) ---------------------------------------
eigenvalue-minimisations : 4424
total energy-change (2. order) :-0.2293287E-04 (-0.7534577E-04)
number of electron 379.0000365 magnetization
augmentation part 18.6849865 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2256
2.2383 0.8688 0.8976 0.8976
free energy = -0.629603964009E+03 energy without entropy= -0.629548715955E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 6) ---------------------------------------
eigenvalue-minimisations : 4448
total energy-change (2. order) : 0.1132071E-04 (-0.2264900E-04)
number of electron 379.0000365 magnetization
augmentation part 18.6850953 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2433
2.2662 1.0341 1.0341 0.9411 0.9411
free energy = -0.629603952688E+03 energy without entropy= -0.629548705339E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 7) ---------------------------------------
eigenvalue-minimisations : 2904
total energy-change (2. order) : 0.3523564E-05 (-0.2215257E-05)
number of electron 379.0000365 magnetization
augmentation part 18.6850953 magnetization
free energy = -0.629603949165E+03 energy without entropy= -0.629548701639E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.7850 2 -84.8852 3 -86.7920 4 -86.0617 5 -86.4504
6 -86.4043 7 -86.3785 8 -86.2978 9 -86.5200 10 -86.6857
11 -86.9922 12 -86.4386 13 -86.5544 14 -85.8449 15 -86.6538
16 -86.4789 17 -86.1894 18 -86.7431 19 -86.0030 20 -86.6932
21 -85.8375 22 -87.0378 23 -86.6279 24 -86.6025 25 -86.2962
26 -73.0213 27 -73.2847 28 -72.8734 29 -72.7825 30 -72.5530
31 -72.4904 32 -72.9472 33 -72.7038 34 -73.0924 35 -72.8174
36 -72.6204 37 -72.5245 38 -72.5661 39 -72.9776 40 -72.5094
41 -72.7490 42 -72.1403 43 -72.6237 44 -72.5849 45 -72.5759
46 -72.6136 47 -73.0349 48 -73.1316 49 -72.1687 50 -72.6881
51 -72.9374 52 -72.6960 53 -72.5718 54 -72.7431 55 -73.0241
56 -73.0150 57 -49.9524 58 -50.2337 59 -50.0444 60 -49.9762
61 -50.7212 62 -49.8660 63 -50.1911 64 -64.8357 65 -65.0691
66 -64.7604 67 -64.7141 68 -64.8271 69 -65.3095 70 -64.6400
71 -64.7208 72 -29.9333 73 -35.6868 74 -36.0514 75 -35.7038
76 -35.7771 77 -36.0506 78 -35.6027 79 -34.4579 80 -34.5259
81 -34.0843 82 -34.4495 83 -34.0367 84 -34.4194 85 -34.4061
86 -34.3729 87 -34.4630 88 -34.2984 89 -34.2795 90 -33.7109
91 -34.1858 92 -34.2060 93 -35.4623 94 -35.4958
E-fermi : 4.2716 XC(G=0): -9.0525 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2789 2.00000
2 -18.0323 2.00000
3 -17.8768 2.00000
4 -17.7591 2.00000
5 -17.6511 2.00000
6 -17.6254 2.00000
7 -17.5661 2.00000
8 -17.4476 2.00000
9 -17.3613 2.00000
10 -17.2359 2.00000
11 -17.1704 2.00000
12 -17.1234 2.00000
13 -17.0878 2.00000
14 -16.9027 2.00000
15 -16.8717 2.00000
16 -16.8492 2.00000
17 -16.8141 2.00000
18 -16.7553 2.00000
19 -16.7138 2.00000
20 -16.6444 2.00000
21 -16.6231 2.00000
22 -16.5284 2.00000
23 -16.5011 2.00000
24 -16.4081 2.00000
25 -16.4065 2.00000
26 -16.3607 2.00000
27 -16.2902 2.00000
28 -16.2427 2.00000
29 -16.2238 2.00000
30 -16.1728 2.00000
31 -15.8455 2.00000
32 -14.0279 2.00000
33 -13.5230 2.00000
34 -13.3103 2.00000
35 -12.9918 2.00000
36 -12.9763 2.00000
37 -12.8851 2.00000
38 -12.7805 2.00000
39 -12.6242 2.00000
40 -10.0535 2.00000
41 -9.9644 2.00000
42 -9.6211 2.00000
43 -9.5025 2.00000
44 -9.2856 2.00000
45 -9.1744 2.00000
46 -8.4106 2.00000
47 -7.6383 2.00000
48 -7.2273 2.00000
49 -7.0234 2.00000
50 -6.9446 2.00000
51 -6.7982 2.00000
52 -6.6601 2.00000
53 -6.6174 2.00000
54 -6.5467 2.00000
55 -6.3908 2.00000
56 -6.1968 2.00000
57 -6.1655 2.00000
58 -5.9584 2.00000
59 -5.7915 2.00000
60 -5.6297 2.00000
61 -5.4418 2.00000
62 -5.3595 2.00000
63 -5.2931 2.00000
64 -5.1049 2.00000
65 -4.9082 2.00000
66 -4.8559 2.00000
67 -4.7991 2.00000
68 -4.6839 2.00000
69 -4.5928 2.00000
70 -4.5562 2.00000
71 -4.4473 2.00000
72 -4.4017 2.00000
73 -4.3444 2.00000
74 -4.2690 2.00000
75 -4.1553 2.00000
76 -4.0903 2.00000
77 -4.0181 2.00000
78 -3.9817 2.00000
79 -3.8930 2.00000
80 -3.8177 2.00000
81 -3.7718 2.00000
82 -3.7076 2.00000
83 -3.6390 2.00000
84 -3.5680 2.00000
85 -3.5451 2.00000
86 -3.4981 2.00000
87 -3.3948 2.00000
88 -3.3664 2.00000
89 -3.2869 2.00000
90 -3.2321 2.00000
91 -3.1838 2.00000
92 -3.1115 2.00000
93 -3.0940 2.00000
94 -3.0028 2.00000
95 -2.9234 2.00000
96 -2.8664 2.00000
97 -2.8050 2.00000
98 -2.7626 2.00000
99 -2.6962 2.00000
100 -2.6758 2.00000
101 -2.6126 2.00000
102 -2.5644 2.00000
103 -2.5178 2.00000
104 -2.4188 2.00000
105 -2.3268 2.00000
106 -2.2622 2.00000
107 -2.2394 2.00000
108 -2.1907 2.00000
109 -2.0889 2.00000
110 -2.0863 2.00000
111 -1.9952 2.00000
112 -1.9042 2.00000
113 -1.8715 2.00000
114 -1.8452 2.00000
115 -1.7780 2.00000
116 -1.7008 2.00000
117 -1.6790 2.00000
118 -1.6420 2.00000
119 -1.5874 2.00000
120 -1.5626 2.00000
121 -1.5239 2.00000
122 -1.4350 2.00000
123 -1.3942 2.00000
124 -1.3728 2.00000
125 -1.3083 2.00000
126 -1.2575 2.00000
127 -1.2376 2.00000
128 -1.1625 2.00000
129 -1.0840 2.00000
130 -1.0623 2.00000
131 -1.0463 2.00000
132 -0.9860 2.00000
133 -0.9776 2.00000
134 -0.9166 2.00000
135 -0.8694 2.00000
136 -0.8218 2.00000
137 -0.7951 2.00000
138 -0.7572 2.00000
139 -0.7199 2.00000
140 -0.6502 2.00000
141 -0.6245 2.00000
142 -0.5594 2.00000
143 -0.5198 2.00000
144 -0.5134 2.00000
145 -0.4885 2.00000
146 -0.4643 2.00000
147 -0.4063 2.00000
148 -0.3958 2.00000
149 -0.3696 2.00000
150 -0.3116 2.00000
151 -0.2953 2.00000
152 -0.2173 2.00000
153 -0.1391 2.00000
154 -0.1185 2.00000
155 -0.0725 2.00000
156 -0.0668 2.00000
157 -0.0081 2.00000
158 -0.0030 2.00000
159 0.0369 2.00000
160 0.1477 2.00000
161 0.1645 2.00000
162 0.1978 2.00000
163 0.2847 2.00000
164 0.2911 2.00000
165 0.3636 2.00000
166 0.4449 2.00000
167 0.4663 2.00000
168 0.4836 2.00000
169 0.5230 2.00000
170 0.6162 2.00000
171 0.6670 2.00000
172 0.7257 2.00000
173 0.7490 2.00000
174 0.7978 2.00000
175 0.8954 2.00000
176 0.9227 2.00000
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.806 26.241 0.009 0.017 -0.007 0.017 0.033 -0.013
26.241 36.619 0.012 0.024 -0.010 0.023 0.046 -0.018
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0.017 0.024 -0.001 4.225 0.001 -0.002 7.876 0.001
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0.033 0.046 -0.002 7.876 0.001 -0.004 14.692 0.003
-0.013 -0.018 -0.000 0.001 7.887 -0.000 0.003 14.713
total augmentation occupancy for first ion, spin component: 1
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3.183 -2.314 1.131 4.558 -0.424 -0.391 -1.275 0.114
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0.177 -0.134 -0.785 0.114 -1.585 0.291 -0.029 0.533
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4221.49128 -4039.84181 -3605.56637 462.56928 -310.34126 245.26699
Hartree 2643.75343 2606.25554 2890.65286 47.80660 -224.21412 80.92696
E(xc) -1642.51251 -1641.70058 -1642.08388 0.47710 -0.26379 0.66460
Local -3702.25381 -3775.27674 -4498.42314 -468.03163 532.58049 -303.05540
n-local -107.34862 -102.75582 -96.35185 15.27997 -0.16694 -2.47738
augment 91.42140 88.54352 86.21049 -3.77465 -0.56404 -0.84486
Kinetic 6466.70915 6394.40067 6390.34444 -63.29276 0.06465 -28.26859
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 5.6554254 7.0024493 2.1602209 -8.9660879 -2.9050126 -7.7876867
in kB 8.6396219 10.6974294 3.3001040 -13.6972207 -4.4378997 -11.8970128
external PRESSURE = 7.5457184 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.147E+02 0.510E+02 -.777E+01 0.116E+02 -.600E+02 0.987E+01 0.313E+01 0.897E+01 -.211E+01 -.169E-03 -.394E-02 0.429E-02
0.491E+02 0.576E+02 0.154E+01 -.517E+02 -.531E+02 0.277E+01 0.269E+01 -.473E+01 -.435E+01 -.219E-03 0.547E-02 -.500E-02
0.240E+02 -.690E+02 0.126E+03 -.192E+02 0.837E+02 -.133E+03 -.475E+01 -.148E+02 0.712E+01 -.408E-03 -.172E-02 -.669E-02
-.119E+03 -.867E+00 -.726E+02 0.120E+03 0.110E+02 0.892E+02 -.443E+00 -.102E+02 -.167E+02 -.409E-02 -.688E-03 0.229E-02
-.232E+02 -.126E+02 -.447E+02 0.262E+02 0.148E+02 0.410E+02 -.311E+01 -.229E+01 0.366E+01 -.297E-02 0.297E-02 -.246E-02
-.741E+02 -.825E+02 -.532E+02 0.741E+02 0.786E+02 0.623E+02 -.246E+00 0.403E+01 -.917E+01 -.159E-02 0.135E-02 0.481E-02
0.244E+02 -.106E+02 0.180E+02 -.205E+02 0.714E+01 -.168E+02 -.396E+01 0.351E+01 -.119E+01 -.498E-04 0.304E-02 -.558E-02
-.474E+01 -.467E+02 -.675E+02 0.209E+02 0.336E+02 0.756E+02 -.160E+02 0.131E+02 -.822E+01 -.301E-03 -.891E-03 -.592E-02
0.688E+01 -.397E+02 0.375E+01 -.682E+01 0.423E+02 -.438E+01 -.981E-01 -.269E+01 0.666E+00 0.142E-03 0.104E-02 -.375E-02
-.264E+02 -.364E+02 0.425E+01 0.292E+02 0.426E+02 -.522E+01 -.268E+01 -.617E+01 0.969E+00 -.393E-04 -.957E-04 0.118E-02
0.175E+02 0.627E+02 0.317E+02 -.174E+02 -.685E+02 -.354E+02 -.869E-01 0.590E+01 0.375E+01 -.900E-04 -.107E-03 -.166E-02
-.625E+02 0.251E+02 0.205E+02 0.682E+02 -.269E+02 -.235E+02 -.581E+01 0.192E+01 0.312E+01 0.187E-03 -.892E-03 -.442E-03
0.160E+02 0.136E+02 -.479E+02 -.188E+02 -.156E+02 0.544E+02 0.275E+01 0.196E+01 -.635E+01 0.830E-04 0.654E-03 -.140E-02
-.131E+02 -.602E+02 0.352E+02 0.132E+02 0.648E+02 -.400E+02 -.274E-02 -.472E+01 0.493E+01 -.322E-03 0.791E-03 0.931E-03
0.405E+02 -.343E+02 0.875E+01 -.451E+02 0.396E+02 -.808E+01 0.467E+01 -.526E+01 -.686E+00 -.372E-04 0.610E-03 -.942E-03
-.902E+01 0.207E+02 0.392E+02 0.981E+01 -.224E+02 -.443E+02 -.783E+00 0.170E+01 0.499E+01 0.578E-05 0.455E-04 0.103E-02
0.522E+01 -.422E+02 -.215E+02 -.473E+01 0.456E+02 0.254E+02 -.436E+00 -.340E+01 -.387E+01 -.151E-03 0.463E-03 -.120E-02
0.196E+02 -.194E+02 0.252E+02 -.220E+02 0.223E+02 -.291E+02 0.242E+01 -.290E+01 0.397E+01 0.576E-03 0.227E-03 0.125E-02
0.308E+02 -.106E+02 0.164E+02 -.352E+02 0.135E+02 -.183E+02 0.432E+01 -.280E+01 0.192E+01 0.185E-03 0.262E-03 0.235E-03
0.657E+01 -.284E+02 0.641E+01 -.458E+01 0.339E+02 -.590E+01 -.201E+01 -.543E+01 -.591E+00 -.184E-03 -.844E-03 -.126E-02
-.150E+02 -.746E+01 -.363E+02 0.171E+02 0.836E+01 0.413E+02 -.204E+01 -.915E+00 -.499E+01 -.455E-04 0.316E-04 -.736E-03
-.363E+02 0.237E+02 -.110E+02 0.407E+02 -.260E+02 0.132E+02 -.430E+01 0.235E+01 -.222E+01 0.398E-03 -.234E-03 -.234E-03
-.297E+02 -.199E+02 -.104E+02 0.340E+02 0.230E+02 0.116E+02 -.437E+01 -.309E+01 -.125E+01 -.106E-03 0.398E-03 0.141E-02
-.374E+02 0.161E+02 0.894E+01 0.424E+02 -.178E+02 -.919E+01 -.492E+01 0.165E+01 0.263E+00 -.669E-04 0.347E-04 -.745E-03
0.246E+02 -.133E+02 -.390E+02 -.273E+02 0.142E+02 0.436E+02 0.292E+01 -.998E+00 -.458E+01 0.667E-03 0.384E-03 0.745E-03
0.117E+02 0.330E+02 -.189E+02 -.135E+02 -.374E+02 0.217E+02 0.179E+01 0.444E+01 -.279E+01 -.130E-03 0.368E-04 0.682E-03
0.461E+02 -.135E+02 0.367E+02 -.505E+02 0.138E+02 -.396E+02 0.439E+01 -.359E+00 0.281E+01 0.281E-04 -.483E-03 -.879E-03
0.795E+00 -.452E+02 0.169E+02 -.309E+01 0.500E+02 -.187E+02 0.233E+01 -.475E+01 0.176E+01 -.705E-04 0.316E-03 -.139E-02
0.164E+02 0.375E+02 0.282E+02 -.188E+02 -.411E+02 -.315E+02 0.232E+01 0.351E+01 0.335E+01 0.166E-04 -.175E-03 0.828E-03
0.207E+02 -.549E+02 -.500E+02 -.221E+02 0.601E+02 0.545E+02 0.138E+01 -.514E+01 -.458E+01 -.188E-03 -.678E-03 -.977E-03
0.287E+02 0.306E+02 0.551E+02 -.309E+02 -.347E+02 -.592E+02 0.211E+01 0.403E+01 0.412E+01 0.877E-04 0.356E-03 -.980E-03
-----------------------------------------------------------------------------------------------
0.497E+02 -.102E+03 -.181E+02 -.746E-13 0.412E-12 0.306E-12 -.497E+02 0.102E+03 0.181E+02 -.633E-02 0.751E-02 0.500E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.15817 6.47729 8.47941 0.238582 0.096022 0.010997
7.99319 5.50601 8.30345 -0.145403 -0.057812 -0.095544
3.66210 4.49558 -0.01195 -0.177566 -0.001776 0.028783
2.07911 8.23779 2.64772 -0.058873 -0.050412 -0.058609
6.87213 8.38291 0.30510 -0.088751 -0.179484 -0.076986
6.29858 5.46487 6.74136 -0.026731 0.153531 0.145151
2.16492 1.24913 5.10207 -0.035220 -0.043362 0.162201
5.30685 4.61605 2.71418 -0.052694 0.208930 0.121830
5.43534 1.08933 9.44545 -0.098738 -0.159303 -0.245141
0.14219 4.90104 5.45018 0.005753 0.037107 0.007339
4.40588 0.09946 6.90335 0.055201 -0.104122 0.113635
2.25578 2.47958 9.81637 -0.113544 -0.107936 0.012419
10.01219 1.14050 8.93695 0.041708 0.054562 0.017882
8.59944 8.85571 4.21387 0.092277 0.074028 0.072778
5.99464 1.72597 2.14422 0.100432 -0.050479 0.063293
9.94887 7.05233 0.66939 -0.050751 0.170391 -0.080585
8.79062 3.47306 7.44261 -0.082831 0.114044 0.103165
6.18312 2.53514 7.02667 -0.096191 -0.193061 0.069344
1.35751 2.02388 2.31428 -0.027286 0.034909 0.142842
5.86800 8.21141 5.45165 -0.046663 0.003356 0.044234
0.25051 9.52406 6.50036 -0.068675 -0.008002 0.079781
5.00972 9.01389 2.64504 -0.071644 -0.131086 -0.076346
0.27631 6.95008 7.75549 -0.036667 0.133533 0.071006
8.29766 5.90033 3.17519 0.018087 0.053002 0.020097
9.21436 1.22895 1.79696 -0.015081 0.031483 0.011700
5.95814 7.43290 9.47367 -0.040335 -0.038076 0.055151
3.86296 5.79827 9.16704 -0.035942 -0.030721 -0.006261
4.83849 4.63692 1.11279 -0.046815 -0.009914 -0.031772
2.03063 1.02833 3.47848 0.027502 0.085088 -0.072489
2.31518 1.58520 1.03361 -0.025959 -0.029512 -0.003288
3.72793 3.05134 9.25933 -0.173308 0.036324 -0.016127
5.58626 3.98353 6.57994 -0.053786 0.060671 -0.042048
6.07571 8.20846 1.72575 0.014076 -0.018365 0.091764
6.22499 6.61869 5.56013 0.011654 -0.142480 0.013432
4.20200 0.44099 8.50167 0.141530 0.069068 0.088196
5.10112 1.62954 0.77506 -0.000934 0.023793 0.139262
8.20381 7.50640 3.41859 0.046520 -0.137043 -0.073276
6.15059 2.34080 8.64186 0.023030 0.017660 -0.038740
5.40952 1.28314 6.33804 -0.041830 0.106172 -0.004504
0.47792 6.60369 9.36500 -0.023163 -0.056442 0.018872
1.44455 1.53851 8.74859 0.037656 0.100053 0.124432
8.79906 6.88992 7.60717 0.001605 0.083516 -0.039776
1.01633 7.92792 1.39639 0.079443 -0.067031 -0.008409
7.74226 2.47685 6.58912 0.179534 0.062790 -0.034540
9.25461 2.58491 8.75339 -0.033773 0.009910 0.041672
6.80239 5.30374 2.85974 0.136476 0.012973 -0.025757
4.88366 8.36330 4.14747 -0.010469 0.001860 -0.076676
5.02659 8.70566 6.81042 -0.038928 0.057296 -0.067686
9.84141 8.57767 5.26338 -0.016791 -0.081597 -0.057494
3.51518 8.85372 1.98080 -0.013930 0.050251 -0.046890
5.68368 0.31907 2.91511 -0.042645 0.061075 -0.003220
0.80459 5.88247 6.60410 0.076841 -0.018488 -0.032280
9.99600 3.54772 6.33549 0.000588 -0.052551 -0.030027
8.96392 5.29504 4.57797 0.002330 -0.020861 0.071285
2.83574 2.73335 5.36410 0.067467 0.084855 -0.101777
9.69692 0.62704 0.31709 -0.056944 -0.032692 0.055540
6.74438 9.98124 9.58571 -0.015584 0.119845 -0.060854
9.28676 0.06411 3.19661 -0.011321 -0.029920 -0.075942
1.83429 4.20084 0.20558 -0.027289 0.058742 -0.113831
9.26058 10.04032 7.82983 0.059671 0.122495 -0.005247
3.97508 5.54473 3.66794 0.126808 -0.119090 0.001184
7.22341 9.38713 5.28294 -0.037829 0.003416 -0.045429
9.42407 5.59912 1.71615 -0.100298 -0.109592 0.095510
8.57871 8.09637 0.41400 -0.021320 -0.061695 -0.014631
3.16711 0.03533 5.75324 0.101817 -0.231185 -0.042265
1.36139 4.45832 4.35581 0.091528 -0.022515 -0.112330
1.20261 8.38765 7.39661 0.152548 -0.065105 -0.046969
5.42298 2.96795 3.15760 -0.034616 -0.097911 -0.053153
7.67454 2.00805 1.67016 -0.156938 0.096797 -0.099468
0.70872 0.90561 5.87776 -0.069846 0.094682 0.029931
3.68979 5.02337 5.01415 0.139117 0.047085 -0.127402
2.61951 4.03102 4.95119 -0.036534 -0.062624 0.028893
8.97973 9.03565 0.25757 0.047059 0.005535 0.002967
3.17554 9.32580 5.20863 0.007334 0.093242 0.037522
2.05905 8.08300 6.91690 -0.113967 0.076115 0.120452
5.03303 2.68989 4.05612 -0.041013 -0.009897 0.117144
7.66899 2.72205 0.92253 0.045893 -0.113354 0.114116
0.01689 1.65163 5.98052 0.049123 0.021343 -0.011821
6.90219 9.63399 8.55528 0.010964 -0.005284 -0.063721
9.36911 0.80379 4.02260 0.055768 0.025454 -0.027716
1.36964 4.77042 9.54743 0.071884 0.062527 0.131159
8.39449 0.42753 7.44832 -0.053498 0.026468 -0.028430
4.35345 6.55908 3.77012 -0.021718 0.067756 -0.083488
7.62706 9.56761 6.27956 0.004557 -0.016108 0.003831
0.14736 5.11568 2.15177 0.067356 0.025267 0.010721
7.61507 0.43338 9.83149 0.019413 0.004148 -0.002832
0.17306 9.87083 3.12018 0.035613 -0.050322 0.012589
1.26488 4.38914 1.11489 0.201484 -0.116693 -0.022142
8.91637 9.16887 8.39382 -0.010501 0.044627 0.008302
3.05414 5.61837 3.04723 0.048632 -0.035220 -0.068540
6.76059 0.15438 4.93358 0.039369 0.003485 0.002793
8.95094 4.87474 1.03570 0.003201 -0.072284 -0.021730
3.47468 5.78132 5.66620 -0.030981 0.019357 -0.060194
0.99764 3.74566 3.68345 -0.045316 -0.065234 -0.080813
-----------------------------------------------------------------------------------
total drift: 0.021156 0.032445 -0.010951
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.6039491649 eV
energy without entropy= -629.5487016389 energy(sigma->0) = -629.58553332
d Force = 0.4813659E-02[-0.584E-04, 0.969E-02] d Energy = 0.4871840E-02-0.582E-04
d Force =-0.4081997E+01[-0.403E+01,-0.413E+01] d Ewald =-0.4082032E+01 0.355E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.1178491E-01 (-0.2422562E+01)
number of electron 379.0000298 magnetization
augmentation part 18.6851594 magnetization
free energy = -0.629592167776E+03 energy without entropy= -0.629536910654E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 2) ---------------------------------------
eigenvalue-minimisations : 4456
total energy-change (2. order) :-0.4645429E-01 (-0.5240137E-01)
number of electron 379.0000299 magnetization
augmentation part 18.6896547 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8217
0.8217
free energy = -0.629638622071E+03 energy without entropy= -0.629583367662E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 3) ---------------------------------------
eigenvalue-minimisations : 4608
total energy-change (2. order) : 0.3186751E-02 (-0.8574502E-03)
number of electron 379.0000299 magnetization
augmentation part 18.6876439 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4725
1.0113 1.9338
free energy = -0.629635435320E+03 energy without entropy= -0.629580178557E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 4) ---------------------------------------
eigenvalue-minimisations : 4496
total energy-change (2. order) : 0.1486149E-02 (-0.8845660E-03)
number of electron 379.0000299 magnetization
augmentation part 18.6847346 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2677
2.0813 0.9563 0.7657
free energy = -0.629633949171E+03 energy without entropy= -0.629578688966E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 5) ---------------------------------------
eigenvalue-minimisations : 4424
total energy-change (2. order) :-0.7306691E-04 (-0.2235103E-03)
number of electron 379.0000299 magnetization
augmentation part 18.6853650 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2217
2.2613 0.8579 0.8838 0.8838
free energy = -0.629634022238E+03 energy without entropy= -0.629578763685E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 6) ---------------------------------------
eigenvalue-minimisations : 4440
total energy-change (2. order) : 0.2918860E-04 (-0.6270035E-04)
number of electron 379.0000299 magnetization
augmentation part 18.6858213 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2399
2.2812 1.0293 1.0293 0.9299 0.9299
free energy = -0.629633993050E+03 energy without entropy= -0.629578736241E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 7) ---------------------------------------
eigenvalue-minimisations : 4248
total energy-change (2. order) : 0.8417974E-05 (-0.6261307E-05)
number of electron 379.0000299 magnetization
augmentation part 18.6858213 magnetization
free energy = -0.629633984632E+03 energy without entropy= -0.629578727898E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.7760 2 -84.8923 3 -86.7506 4 -86.0624 5 -86.4706
6 -86.4022 7 -86.3909 8 -86.2933 9 -86.5267 10 -86.6748
11 -87.0243 12 -86.4280 13 -86.5662 14 -85.8522 15 -86.6163
16 -86.4777 17 -86.1813 18 -86.7434 19 -86.0017 20 -86.7010
21 -85.8567 22 -87.0338 23 -86.6264 24 -86.5869 25 -86.3025
26 -73.0545 27 -73.2526 28 -72.8510 29 -72.7966 30 -72.5373
31 -72.4731 32 -72.9182 33 -72.7177 34 -73.0884 35 -72.8512
36 -72.5738 37 -72.5228 38 -72.5797 39 -73.0028 40 -72.5144
41 -72.7649 42 -72.1459 43 -72.6454 44 -72.5711 45 -72.5726
46 -72.6068 47 -73.0409 48 -73.1686 49 -72.1752 50 -72.7007
51 -72.9138 52 -72.6748 53 -72.5513 54 -72.7395 55 -73.0261
56 -73.0342 57 -49.9562 58 -50.2455 59 -50.0274 60 -49.9891
61 -50.7220 62 -49.8704 63 -50.1847 64 -64.8498 65 -65.0713
66 -64.7549 67 -64.7235 68 -64.8023 69 -65.2973 70 -64.6483
71 -64.7254 72 -29.9364 73 -35.6930 74 -36.0857 75 -35.7493
76 -35.7294 77 -36.0644 78 -35.6272 79 -34.4678 80 -34.5332
81 -34.1190 82 -34.4570 83 -34.0261 84 -34.4212 85 -34.3879
86 -34.3782 87 -34.4773 88 -34.3139 89 -34.2875 90 -33.6983
91 -34.1978 92 -34.1896 93 -35.4419 94 -35.4679
E-fermi : 4.2716 XC(G=0): -9.0515 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2890 2.00000
2 -18.0388 2.00000
3 -17.8681 2.00000
4 -17.7576 2.00000
5 -17.6404 2.00000
6 -17.6316 2.00000
7 -17.5698 2.00000
8 -17.4384 2.00000
9 -17.3698 2.00000
10 -17.2355 2.00000
11 -17.1671 2.00000
12 -17.1185 2.00000
13 -17.0959 2.00000
14 -16.9053 2.00000
15 -16.8648 2.00000
16 -16.8545 2.00000
17 -16.8220 2.00000
18 -16.7578 2.00000
19 -16.7248 2.00000
20 -16.6547 2.00000
21 -16.6326 2.00000
22 -16.5346 2.00000
23 -16.5060 2.00000
24 -16.4008 2.00000
25 -16.3963 2.00000
26 -16.3612 2.00000
27 -16.2862 2.00000
28 -16.2378 2.00000
29 -16.2204 2.00000
30 -16.1741 2.00000
31 -15.8483 2.00000
32 -14.0229 2.00000
33 -13.5280 2.00000
34 -13.2941 2.00000
35 -12.9948 2.00000
36 -12.9637 2.00000
37 -12.9005 2.00000
38 -12.7474 2.00000
39 -12.6402 2.00000
40 -10.0666 2.00000
41 -9.9740 2.00000
42 -9.6204 2.00000
43 -9.5123 2.00000
44 -9.2977 2.00000
45 -9.1850 2.00000
46 -8.4103 2.00000
47 -7.6423 2.00000
48 -7.2258 2.00000
49 -7.0255 2.00000
50 -6.9450 2.00000
51 -6.7927 2.00000
52 -6.6626 2.00000
53 -6.6143 2.00000
54 -6.5487 2.00000
55 -6.3934 2.00000
56 -6.2038 2.00000
57 -6.1670 2.00000
58 -5.9544 2.00000
59 -5.7944 2.00000
60 -5.6291 2.00000
61 -5.4415 2.00000
62 -5.3635 2.00000
63 -5.2958 2.00000
64 -5.1100 2.00000
65 -4.9110 2.00000
66 -4.8538 2.00000
67 -4.7992 2.00000
68 -4.6770 2.00000
69 -4.5968 2.00000
70 -4.5573 2.00000
71 -4.4436 2.00000
72 -4.4074 2.00000
73 -4.3417 2.00000
74 -4.2761 2.00000
75 -4.1648 2.00000
76 -4.0882 2.00000
77 -4.0194 2.00000
78 -3.9755 2.00000
79 -3.9006 2.00000
80 -3.8186 2.00000
81 -3.7760 2.00000
82 -3.7067 2.00000
83 -3.6270 2.00000
84 -3.5691 2.00000
85 -3.5476 2.00000
86 -3.4936 2.00000
87 -3.3945 2.00000
88 -3.3763 2.00000
89 -3.2912 2.00000
90 -3.2246 2.00000
91 -3.1823 2.00000
92 -3.1124 2.00000
93 -3.0843 2.00000
94 -3.0151 2.00000
95 -2.9259 2.00000
96 -2.8643 2.00000
97 -2.8090 2.00000
98 -2.7649 2.00000
99 -2.7017 2.00000
100 -2.6705 2.00000
101 -2.6173 2.00000
102 -2.5658 2.00000
103 -2.5124 2.00000
104 -2.4283 2.00000
105 -2.3283 2.00000
106 -2.2640 2.00000
107 -2.2415 2.00000
108 -2.1838 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4228.83536 -4037.54275 -3596.39041 464.75523 -312.23571 245.48869
Hartree 2638.54370 2609.12641 2896.76404 48.54500 -227.37475 79.28979
E(xc) -1642.57335 -1641.76399 -1642.14383 0.48531 -0.27983 0.64396
Local -3689.75428 -3780.62738 -4513.61923 -470.93632 537.90538 -301.41706
n-local -107.36882 -102.68760 -96.24128 15.24952 0.11164 -2.17946
augment 91.42837 88.54580 86.19844 -3.77082 -0.57808 -0.85850
Kinetic 6466.82144 6394.76173 6390.69007 -63.52576 -0.05293 -28.26523
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 5.6393710 7.1898902 2.6354547 -9.1978379 -2.5042705 -7.2978119
in kB 8.6150960 10.9837773 4.0261043 -14.0512580 -3.8256981 -11.1486459
external PRESSURE = 7.8749925 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
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length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.514E+02 0.420E+02 0.200E+02 0.680E+02 -.629E+02 -.237E+02 -.165E+02 0.209E+02 0.364E+01 -.237E-02 -.279E-02 0.793E-02
0.145E+02 0.598E+02 0.357E+02 -.283E+02 -.636E+02 -.275E+02 0.138E+02 0.385E+01 -.816E+01 0.106E-02 -.388E-02 0.857E-03
-.387E+02 -.898E+01 -.568E+02 0.583E+02 0.550E+01 0.723E+02 -.195E+02 0.352E+01 -.156E+02 0.344E-02 -.495E-02 0.520E-02
-.436E+02 0.442E+02 -.657E+02 0.473E+02 -.624E+02 0.681E+02 -.375E+01 0.182E+02 -.232E+01 -.463E-02 -.878E-02 -.135E-02
-.450E+01 0.279E+02 -.671E+01 0.109E+01 -.283E+02 0.971E+01 0.341E+01 0.419E+00 -.306E+01 -.204E-02 -.283E-02 -.118E-02
0.102E+02 -.277E+02 0.241E+02 -.153E+02 0.249E+02 -.270E+02 0.512E+01 0.279E+01 0.287E+01 0.119E-02 -.601E-02 -.213E-02
0.640E+02 -.637E+02 -.439E+02 -.642E+02 0.628E+02 0.445E+02 0.108E+00 0.940E+00 -.729E+00 0.521E-02 0.402E-02 0.517E-02
0.353E+01 0.255E+02 -.394E+01 -.103E+01 -.263E+02 0.264E+01 -.246E+01 0.846E+00 0.132E+01 -.130E-02 0.147E-02 -.796E-03
0.408E+02 -.410E+02 0.796E+02 -.390E+02 0.417E+02 -.838E+02 -.170E+01 -.699E+00 0.422E+01 -.191E-02 0.348E-02 -.211E-02
-.332E+02 -.338E+02 -.306E+01 0.343E+02 0.326E+02 0.106E+01 -.104E+01 0.120E+01 0.199E+01 -.488E-03 -.200E-02 -.451E-03
-.234E+02 0.559E+02 0.229E+02 0.220E+02 -.530E+02 -.224E+02 0.126E+01 -.294E+01 -.337E+00 0.292E-02 0.218E-02 -.174E-02
-.140E+02 0.507E+02 -.776E+01 0.107E+02 -.597E+02 0.979E+01 0.317E+01 0.906E+01 -.205E+01 0.162E-02 -.288E-02 -.168E-02
0.498E+02 0.570E+02 0.584E+00 -.523E+02 -.524E+02 0.385E+01 0.268E+01 -.468E+01 -.434E+01 0.809E-04 -.699E-02 0.437E-03
0.244E+02 -.684E+02 0.125E+03 -.197E+02 0.830E+02 -.132E+03 -.469E+01 -.145E+02 0.720E+01 0.405E-03 -.393E-02 -.530E-02
-.119E+03 -.126E+01 -.734E+02 0.119E+03 0.114E+02 0.901E+02 -.445E+00 -.101E+02 -.166E+02 0.227E-02 0.487E-02 0.395E-02
-.226E+02 -.132E+02 -.444E+02 0.252E+02 0.153E+02 0.406E+02 -.272E+01 -.206E+01 0.393E+01 -.529E-02 -.579E-02 -.153E-02
-.746E+02 -.819E+02 -.535E+02 0.747E+02 0.778E+02 0.626E+02 -.100E+00 0.407E+01 -.907E+01 -.264E-02 -.648E-02 -.188E-02
0.241E+02 -.100E+02 0.178E+02 -.202E+02 0.646E+01 -.167E+02 -.390E+01 0.350E+01 -.113E+01 -.201E-02 -.704E-04 -.167E-03
-.427E+01 -.469E+02 -.678E+02 0.206E+02 0.340E+02 0.761E+02 -.162E+02 0.130E+02 -.829E+01 0.158E-02 0.381E-02 -.317E-02
0.705E+01 -.403E+02 0.318E+01 -.700E+01 0.429E+02 -.391E+01 -.114E+00 -.267E+01 0.697E+00 -.978E-03 -.102E-02 -.138E-02
-.265E+02 -.364E+02 0.444E+01 0.292E+02 0.425E+02 -.542E+01 -.267E+01 -.614E+01 0.982E+00 0.609E-03 0.219E-03 0.212E-04
0.177E+02 0.628E+02 0.319E+02 -.176E+02 -.688E+02 -.357E+02 -.885E-01 0.597E+01 0.382E+01 -.153E-03 0.138E-04 0.354E-03
-.629E+02 0.250E+02 0.202E+02 0.688E+02 -.269E+02 -.233E+02 -.591E+01 0.192E+01 0.314E+01 0.278E-03 0.123E-02 0.398E-03
0.154E+02 0.131E+02 -.479E+02 -.181E+02 -.150E+02 0.543E+02 0.268E+01 0.187E+01 -.634E+01 -.530E-03 -.104E-02 0.512E-03
-.134E+02 -.605E+02 0.351E+02 0.135E+02 0.652E+02 -.400E+02 -.450E-01 -.478E+01 0.495E+01 0.235E-03 -.857E-03 -.398E-03
0.407E+02 -.344E+02 0.887E+01 -.454E+02 0.398E+02 -.818E+01 0.473E+01 -.530E+01 -.685E+00 0.288E-03 -.152E-02 -.787E-05
-.894E+01 0.209E+02 0.392E+02 0.973E+01 -.226E+02 -.443E+02 -.764E+00 0.172E+01 0.499E+01 -.420E-03 -.283E-03 -.344E-03
0.507E+01 -.421E+02 -.215E+02 -.456E+01 0.455E+02 0.253E+02 -.467E+00 -.339E+01 -.387E+01 0.338E-03 -.901E-03 0.471E-03
0.197E+02 -.200E+02 0.252E+02 -.221E+02 0.232E+02 -.291E+02 0.243E+01 -.299E+01 0.398E+01 0.498E-03 0.934E-03 0.842E-03
0.308E+02 -.104E+02 0.165E+02 -.352E+02 0.132E+02 -.185E+02 0.434E+01 -.278E+01 0.192E+01 0.235E-03 -.760E-03 0.207E-03
0.672E+01 -.283E+02 0.664E+01 -.480E+01 0.337E+02 -.616E+01 -.198E+01 -.540E+01 -.569E+00 -.235E-03 0.150E-02 -.441E-03
-.150E+02 -.748E+01 -.363E+02 0.171E+02 0.836E+01 0.413E+02 -.204E+01 -.904E+00 -.499E+01 0.306E-04 0.142E-04 0.600E-03
-.364E+02 0.232E+02 -.111E+02 0.408E+02 -.255E+02 0.133E+02 -.432E+01 0.230E+01 -.223E+01 0.431E-03 0.631E-03 -.415E-03
-.297E+02 -.197E+02 -.103E+02 0.341E+02 0.228E+02 0.116E+02 -.439E+01 -.309E+01 -.124E+01 0.233E-03 -.856E-03 -.312E-03
-.375E+02 0.162E+02 0.894E+01 0.425E+02 -.179E+02 -.920E+01 -.490E+01 0.166E+01 0.257E+00 0.111E-03 -.845E-03 -.377E-03
0.243E+02 -.136E+02 -.393E+02 -.270E+02 0.145E+02 0.440E+02 0.287E+01 -.100E+01 -.464E+01 0.900E-03 0.643E-03 -.222E-03
0.118E+02 0.330E+02 -.188E+02 -.136E+02 -.374E+02 0.216E+02 0.180E+01 0.443E+01 -.278E+01 -.712E-04 -.172E-04 0.289E-03
0.461E+02 -.133E+02 0.366E+02 -.504E+02 0.136E+02 -.394E+02 0.437E+01 -.323E+00 0.280E+01 -.554E-03 0.109E-02 -.574E-03
0.621E+00 -.454E+02 0.168E+02 -.293E+01 0.502E+02 -.186E+02 0.233E+01 -.479E+01 0.174E+01 0.990E-04 -.103E-02 0.602E-03
0.162E+02 0.375E+02 0.279E+02 -.184E+02 -.411E+02 -.312E+02 0.228E+01 0.355E+01 0.333E+01 0.242E-03 0.741E-03 -.270E-03
0.213E+02 -.549E+02 -.497E+02 -.227E+02 0.600E+02 0.541E+02 0.145E+01 -.510E+01 -.454E+01 -.180E-04 0.140E-02 0.254E-04
0.287E+02 0.303E+02 0.547E+02 -.309E+02 -.343E+02 -.588E+02 0.210E+01 0.397E+01 0.408E+01 0.348E-03 -.493E-03 -.439E-03
-----------------------------------------------------------------------------------------------
0.470E+02 -.104E+03 -.197E+02 0.373E-12 0.171E-12 -.398E-12 -.470E+02 0.104E+03 0.197E+02 -.638E-02 -.372E-01 0.801E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.16733 6.48438 8.47423 0.076383 -0.098022 -0.022983
7.99192 5.50962 8.29698 -0.114572 0.013155 -0.051138
3.66749 4.49131 -0.01561 -0.024644 0.029181 0.087956
2.07304 8.23914 2.63925 -0.036533 -0.053387 -0.000351
6.86998 8.38099 0.30790 -0.047189 -0.109381 -0.017576
6.30564 5.46903 6.73533 -0.126195 0.061372 0.093471
2.16561 1.25168 5.10579 0.032354 -0.051067 0.203062
5.30593 4.61983 2.71363 0.038089 0.067461 0.100859
5.43177 1.08679 9.44307 -0.066160 -0.023109 0.027013
0.14311 4.89787 5.44986 0.087287 -0.006586 0.019948
4.41022 0.09635 6.90482 -0.028635 -0.050234 0.036536
2.24947 2.48587 9.82220 0.050742 -0.123944 0.091921
10.00720 1.14545 8.93911 0.093718 0.060747 -0.018857
8.60371 8.85242 4.21227 0.024275 0.010657 0.071125
5.99054 1.72369 2.14830 0.058433 -0.014146 0.005817
9.94698 7.05026 0.66547 -0.062396 0.046615 -0.055573
8.78593 3.47876 7.44684 0.008680 0.055217 0.088316
6.18290 2.53292 7.02986 0.045520 0.025613 -0.049484
1.35324 2.02309 2.32198 -0.042380 0.042408 0.021911
5.86481 8.21080 5.44784 -0.007333 -0.046690 -0.010800
0.24816 9.52776 6.50320 -0.011632 -0.004833 -0.000952
5.00299 9.01477 2.64556 -0.058053 -0.028577 -0.043252
0.27198 6.95648 7.75227 0.023680 0.034418 0.026736
8.30083 5.89502 3.17653 0.075487 0.000443 -0.016376
9.21069 1.22431 1.79565 -0.080748 0.111668 0.036550
5.95501 7.42855 9.48395 -0.027159 0.018297 0.118616
3.87426 5.77886 9.14862 0.051361 0.097371 -0.068080
4.84109 4.64097 1.11185 -0.021186 -0.004292 -0.029551
2.02866 1.03132 3.48314 0.059421 0.058710 -0.049889
2.31041 1.58560 1.03724 -0.083614 0.019201 0.019866
3.72911 3.04597 9.26600 -0.209612 -0.057297 -0.061925
5.58604 3.98572 6.58404 0.008006 0.054938 -0.010276
6.07764 8.21636 1.73370 0.067215 -0.071611 0.012237
6.23020 6.61871 5.54965 -0.006254 -0.122778 0.028041
4.20151 0.43846 8.50307 0.099568 0.027839 -0.000562
5.09844 1.62684 0.77897 0.015713 -0.035320 -0.047105
8.21778 7.49992 3.41482 0.057882 -0.027158 -0.024655
6.15400 2.33739 8.64156 -0.018283 -0.012972 0.062354
5.41401 1.28287 6.34068 -0.117337 -0.020777 -0.029506
0.46908 6.59763 9.35970 0.004671 -0.051097 0.002960
1.43987 1.55352 8.75306 -0.089658 -0.008602 0.050822
8.79638 6.89758 7.59999 -0.051658 0.059213 -0.016114
1.01837 7.92360 1.38615 0.051437 -0.059072 -0.045041
7.74592 2.48242 6.58884 -0.006722 0.034785 -0.020039
9.24611 2.58510 8.75632 -0.059569 0.092178 0.059469
6.80318 5.30735 2.86800 0.027143 -0.053064 -0.067281
4.87476 8.36725 4.14820 -0.012912 -0.040453 -0.035703
5.02804 8.70252 6.80874 -0.042490 0.074536 -0.021276
9.84262 8.57645 5.26549 0.000559 -0.028667 -0.019341
3.51073 8.85501 1.97778 -0.002112 0.041097 -0.066991
5.67285 0.32165 2.92182 -0.041780 0.000549 0.008767
0.80133 5.89035 6.59750 0.072089 -0.024137 -0.033150
9.99605 3.54975 6.34441 0.044969 -0.007345 -0.040700
8.96372 5.28194 4.57845 -0.034913 0.024938 0.015855
2.84346 2.73476 5.37140 0.053554 0.034613 -0.109202
9.68978 0.62468 0.31526 -0.032195 -0.044432 0.054730
6.74096 9.98082 9.58719 -0.003002 0.029108 -0.056668
9.28598 0.05886 3.19272 0.025877 -0.026735 -0.033143
1.84713 4.20684 0.21484 -0.058557 0.047334 -0.034658
9.25778 10.04809 7.82809 0.032695 0.051937 0.024615
3.97508 5.54605 3.66198 0.076868 -0.020379 -0.007669
7.22222 9.38254 5.27733 0.017434 -0.015186 -0.009541
9.42643 5.59276 1.71359 -0.094085 -0.093264 0.111333
8.57796 8.08987 0.41074 -0.092979 0.055258 -0.024797
3.16895 0.03369 5.75341 0.098814 -0.033244 0.086207
1.36402 4.44979 4.35420 0.052649 0.000427 -0.033582
1.20281 8.39149 7.40047 -0.022090 0.045071 0.016501
5.41477 2.96616 3.15622 -0.077860 0.052893 0.056749
7.66771 2.00608 1.67116 -0.007770 -0.017700 -0.009716
0.70699 0.91038 5.87673 -0.003091 -0.049144 0.054475
3.69311 5.02816 5.00871 0.070473 0.039623 -0.028935
2.62490 4.03005 4.95335 -0.057950 -0.043267 -0.034965
8.97965 9.02969 0.25153 0.023276 -0.024036 0.010346
3.17756 9.32942 5.20813 0.010698 -0.044060 -0.046255
2.05904 8.09249 6.92548 0.012609 0.022873 0.049142
5.03078 2.69671 4.06301 0.011498 0.004347 0.007813
7.66840 2.72149 0.92836 0.016162 -0.053113 0.048933
0.01550 1.65323 5.97798 -0.022912 0.110676 0.008994
6.89529 9.62963 8.55766 0.028130 -0.003679 -0.077221
9.37472 0.79805 4.01946 0.044832 0.017598 -0.040841
1.38576 4.78575 9.56750 -0.019768 0.123907 0.022714
8.38992 0.43148 7.44609 -0.048363 0.046097 -0.037711
4.35244 6.56362 3.76028 -0.061249 0.000597 -0.089431
7.62610 9.56078 6.27500 0.002264 -0.026949 -0.002530
0.15505 5.12043 2.15208 0.051443 0.024317 0.005529
7.61306 0.43093 9.83037 0.022982 0.015783 -0.003903
0.17173 9.86186 3.11661 0.035521 -0.039108 -0.005917
1.28974 4.39520 1.12951 0.163583 -0.103914 0.027785
8.91181 9.17596 8.39130 0.003375 0.056345 0.003971
3.05267 5.61305 3.03976 0.086312 -0.025119 -0.040554
6.76307 0.15175 4.93343 0.021507 0.047249 -0.030330
8.96129 4.85909 1.03640 0.016249 -0.042616 -0.006060
3.46594 5.78688 5.65848 -0.003792 -0.010911 -0.100995
0.99889 3.73659 3.67998 -0.016095 -0.037186 -0.040888
-----------------------------------------------------------------------------------
total drift: 0.018415 0.005276 -0.020993
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.6339846317 eV
energy without entropy= -629.5787278982 energy(sigma->0) = -629.61556572
d Force = 0.2990957E-01[ 0.163E-01, 0.435E-01] d Energy = 0.3003547E-01-0.126E-03
d Force =-0.4130863E+01[-0.399E+01,-0.427E+01] d Ewald =-0.4130938E+01 0.749E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.030035 1 .order -0.029910 -0.043538 -0.016281
(g-gl).g = 0.836E-01 g.g = 0.829E-01 gl.gl = 0.795E-01
g(Force) = 0.829E-01 g(Stress)= 0.000E+00 ortho =-0.175E-03
gamma = 1.05143
trial = 0.52667
opt step = 0.82813 (harmonic = 0.84127) maximal distance =0.03910317
next E = -629.638668 (d E = -0.03472)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.8861177E-02 (-0.7942860E+00)
number of electron 379.0000214 magnetization
augmentation part 18.6857704 magnetization
free energy = -0.629625131873E+03 energy without entropy= -0.629569870226E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 2) ---------------------------------------
eigenvalue-minimisations : 4464
total energy-change (2. order) :-0.1521008E-01 (-0.1714966E-01)
number of electron 379.0000215 magnetization
augmentation part 18.6873253 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8245
0.8245
free energy = -0.629640341950E+03 energy without entropy= -0.629585082071E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 3) ---------------------------------------
eigenvalue-minimisations : 4608
total energy-change (2. order) : 0.1034710E-02 (-0.2798977E-03)
number of electron 379.0000215 magnetization
augmentation part 18.6867563 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4751
1.0104 1.9398
free energy = -0.629639307240E+03 energy without entropy= -0.629584045855E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 4) ---------------------------------------
eigenvalue-minimisations : 4536
total energy-change (2. order) : 0.4817527E-03 (-0.2906342E-03)
number of electron 379.0000215 magnetization
augmentation part 18.6856506 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2672
2.0860 0.9552 0.7604
free energy = -0.629638825487E+03 energy without entropy= -0.629583562157E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 5) ---------------------------------------
eigenvalue-minimisations : 4440
total energy-change (2. order) :-0.2258346E-04 (-0.7330978E-04)
number of electron 379.0000215 magnetization
augmentation part 18.6858963 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2201
2.2648 0.8573 0.8791 0.8791
free energy = -0.629638848070E+03 energy without entropy= -0.629583585717E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 6) ---------------------------------------
eigenvalue-minimisations : 4440
total energy-change (2. order) : 0.1003657E-04 (-0.2113975E-04)
number of electron 379.0000215 magnetization
augmentation part 18.6861051 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2385
2.2861 1.0262 1.0262 0.9270 0.9270
free energy = -0.629638838034E+03 energy without entropy= -0.629583576675E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 7) ---------------------------------------
eigenvalue-minimisations : 2736
total energy-change (2. order) : 0.3075536E-05 (-0.1983866E-05)
number of electron 379.0000215 magnetization
augmentation part 18.6861051 magnetization
free energy = -0.629638834958E+03 energy without entropy= -0.629583573683E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.7712 2 -84.8966 3 -86.7261 4 -86.0635 5 -86.4827
6 -86.4015 7 -86.3986 8 -86.2885 9 -86.5309 10 -86.6681
11 -87.0438 12 -86.4219 13 -86.5736 14 -85.8571 15 -86.5938
16 -86.4772 17 -86.1771 18 -86.7438 19 -86.0006 20 -86.7065
21 -85.8688 22 -87.0321 23 -86.6263 24 -86.5772 25 -86.3059
26 -73.0734 27 -73.2327 28 -72.8368 29 -72.8048 30 -72.5282
31 -72.4626 32 -72.9014 33 -72.7257 34 -73.0863 35 -72.8715
36 -72.5469 37 -72.5220 38 -72.5877 39 -73.0179 40 -72.5172
41 -72.7744 42 -72.1496 43 -72.6581 44 -72.5632 45 -72.5709
46 -72.6013 47 -73.0444 48 -73.1906 49 -72.1796 50 -72.7083
51 -72.8998 52 -72.6628 53 -72.5394 54 -72.7365 55 -73.0264
56 -73.0456 57 -49.9593 58 -50.2523 59 -50.0179 60 -49.9974
61 -50.7214 62 -49.8737 63 -50.1807 64 -64.8583 65 -65.0736
66 -64.7509 67 -64.7302 68 -64.7869 69 -65.2898 70 -64.6536
71 -64.7273 72 -29.9375 73 -35.6972 74 -36.1078 75 -35.7776
76 -35.6989 77 -36.0711 78 -35.6430 79 -34.4744 80 -34.5375
81 -34.1373 82 -34.4632 83 -34.0186 84 -34.4233 85 -34.3762
86 -34.3825 87 -34.4859 88 -34.3216 89 -34.2934 90 -33.6895
91 -34.2059 92 -34.1789 93 -35.4284 94 -35.4517
E-fermi : 4.2720 XC(G=0): -9.0510 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2961 2.00000
2 -18.0431 2.00000
3 -17.8644 2.00000
4 -17.7554 2.00000
5 -17.6379 2.00000
6 -17.6326 2.00000
7 -17.5716 2.00000
8 -17.4338 2.00000
9 -17.3751 2.00000
10 -17.2346 2.00000
11 -17.1650 2.00000
12 -17.1160 2.00000
13 -17.0999 2.00000
14 -16.9093 2.00000
15 -16.8642 2.00000
16 -16.8565 2.00000
17 -16.8227 2.00000
18 -16.7594 2.00000
19 -16.7303 2.00000
20 -16.6621 2.00000
21 -16.6362 2.00000
22 -16.5389 2.00000
23 -16.5080 2.00000
24 -16.3960 2.00000
25 -16.3867 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4233.10730 -4036.32622 -3591.09410 465.89508 -313.21774 245.59312
Hartree 2635.53972 2610.68838 2900.28282 48.94861 -229.12864 78.33763
E(xc) -1642.60143 -1641.79386 -1642.17186 0.49038 -0.28892 0.63203
Local -3682.50756 -3783.50817 -4522.38144 -472.47545 540.79878 -300.44257
n-local -107.37616 -102.63371 -96.15813 15.22610 0.27912 -2.00314
augment 91.43224 88.54796 86.19131 -3.76836 -0.58660 -0.86653
Kinetic 6466.85632 6394.94003 6390.86417 -63.65207 -0.12833 -28.26318
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 5.6135044 7.2920780 2.9104383 -9.3357089 -2.2723247 -7.0126343
in kB 8.5755804 11.1398865 4.4461884 -14.2618794 -3.4713615 -10.7129888
external PRESSURE = 8.0538851 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
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length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.330E+01 0.255E+02 -.378E+01 -.823E+00 -.262E+02 0.251E+01 -.246E+01 0.781E+00 0.132E+01 -.806E-03 0.889E-03 -.548E-03
0.412E+02 -.413E+02 0.796E+02 -.394E+02 0.420E+02 -.838E+02 -.171E+01 -.664E+00 0.423E+01 -.123E-02 0.238E-02 -.123E-02
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0.502E+02 0.567E+02 0.329E-01 -.527E+02 -.519E+02 0.446E+01 0.267E+01 -.466E+01 -.434E+01 0.728E-04 -.466E-02 0.335E-03
0.247E+02 -.681E+02 0.125E+03 -.200E+02 0.825E+02 -.132E+03 -.466E+01 -.144E+02 0.725E+01 0.211E-03 -.256E-02 -.330E-02
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0.240E+02 -.969E+01 0.177E+02 -.201E+02 0.607E+01 -.166E+02 -.386E+01 0.348E+01 -.109E+01 -.135E-02 -.160E-03 0.127E-03
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0.715E+01 -.406E+02 0.286E+01 -.710E+01 0.432E+02 -.364E+01 -.124E+00 -.265E+01 0.712E+00 -.641E-03 -.723E-03 -.785E-03
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0.178E+02 0.628E+02 0.320E+02 -.177E+02 -.690E+02 -.359E+02 -.894E-01 0.601E+01 0.386E+01 -.802E-04 -.265E-06 0.250E-03
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0.150E+02 0.128E+02 -.480E+02 -.176E+02 -.146E+02 0.542E+02 0.264E+01 0.183E+01 -.632E+01 -.386E-03 -.737E-03 0.389E-03
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0.408E+02 -.345E+02 0.894E+01 -.456E+02 0.399E+02 -.824E+01 0.476E+01 -.532E+01 -.685E+00 0.181E-03 -.992E-03 0.545E-04
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0.498E+01 -.420E+02 -.215E+02 -.446E+01 0.454E+02 0.253E+02 -.484E+00 -.338E+01 -.386E+01 0.237E-03 -.631E-03 0.322E-03
0.197E+02 -.204E+02 0.251E+02 -.222E+02 0.236E+02 -.291E+02 0.244E+01 -.305E+01 0.399E+01 0.358E-03 0.600E-03 0.594E-03
0.308E+02 -.102E+02 0.166E+02 -.352E+02 0.131E+02 -.186E+02 0.435E+01 -.277E+01 0.192E+01 0.176E-03 -.480E-03 0.138E-03
0.681E+01 -.282E+02 0.677E+01 -.492E+01 0.335E+02 -.631E+01 -.197E+01 -.538E+01 -.556E+00 -.157E-03 0.101E-02 -.240E-03
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-.376E+02 0.162E+02 0.893E+01 0.425E+02 -.179E+02 -.920E+01 -.489E+01 0.167E+01 0.254E+00 0.473E-04 -.554E-03 -.215E-03
0.242E+02 -.138E+02 -.395E+02 -.269E+02 0.147E+02 0.442E+02 0.284E+01 -.101E+01 -.467E+01 0.658E-03 0.400E-03 -.226E-03
0.118E+02 0.330E+02 -.188E+02 -.136E+02 -.374E+02 0.216E+02 0.180E+01 0.442E+01 -.277E+01 -.283E-04 0.890E-05 0.137E-03
0.462E+02 -.132E+02 0.365E+02 -.504E+02 0.135E+02 -.393E+02 0.436E+01 -.303E+00 0.279E+01 -.349E-03 0.713E-03 -.357E-03
0.521E+00 -.455E+02 0.167E+02 -.283E+01 0.504E+02 -.185E+02 0.232E+01 -.481E+01 0.173E+01 0.310E-04 -.687E-03 0.388E-03
0.160E+02 0.376E+02 0.277E+02 -.183E+02 -.412E+02 -.310E+02 0.225E+01 0.357E+01 0.331E+01 0.177E-03 0.455E-03 -.250E-03
0.216E+02 -.548E+02 -.495E+02 -.231E+02 0.599E+02 0.539E+02 0.149E+01 -.508E+01 -.451E+01 -.820E-05 0.968E-03 0.521E-04
0.288E+02 0.301E+02 0.544E+02 -.309E+02 -.341E+02 -.585E+02 0.210E+01 0.395E+01 0.406E+01 0.215E-03 -.350E-03 -.271E-03
-----------------------------------------------------------------------------------------------
0.455E+02 -.105E+03 -.207E+02 0.121E-12 -.249E-12 -.533E-12 -.454E+02 0.105E+03 0.206E+02 -.467E-02 -.240E-01 0.567E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.17258 6.48844 8.47126 -0.017353 -0.211411 -0.047220
7.99120 5.51168 8.29328 -0.094818 0.055815 -0.025684
3.67058 4.48887 -0.01771 0.059133 0.053009 0.124656
2.06956 8.23992 2.63441 -0.020093 -0.054459 0.033993
6.86875 8.37989 0.30950 -0.021358 -0.072615 0.019332
6.30969 5.47142 6.73187 -0.185050 0.012886 0.062958
2.16601 1.25314 5.10793 0.070793 -0.053934 0.224152
5.30539 4.62199 2.71331 0.088743 -0.009570 0.087865
5.42972 1.08534 9.44172 -0.051775 0.055808 0.181913
0.14364 4.89605 5.44967 0.131060 -0.028135 0.028299
4.41270 0.09458 6.90566 -0.073616 -0.018336 -0.003595
2.24587 2.48947 9.82554 0.145420 -0.129298 0.140703
10.00435 1.14828 8.94034 0.126193 0.062426 -0.036821
8.60615 8.85053 4.21136 -0.016249 -0.027957 0.066032
5.98820 1.72239 2.15064 0.031126 0.005894 -0.017975
9.94590 7.04908 0.66323 -0.071200 -0.029325 -0.046739
8.78325 3.48202 7.44925 0.066553 0.021589 0.069798
6.18277 2.53165 7.03168 0.126928 0.150716 -0.116193
1.35079 2.02264 2.32638 -0.045941 0.047466 -0.060084
5.86299 8.21045 5.44567 0.015317 -0.075507 -0.042210
0.24682 9.52988 6.50483 0.018458 0.001766 -0.050551
4.99914 9.01527 2.64585 -0.057757 0.029649 -0.025919
0.26951 6.96014 7.75044 0.055110 -0.024028 0.005105
8.30265 5.89197 3.17730 0.116071 -0.033659 -0.035759
9.20859 1.22165 1.79490 -0.115313 0.158550 0.052146
5.95322 7.42605 9.48983 -0.021282 0.049593 0.153882
3.88073 5.76775 9.13808 0.106648 0.174686 -0.102757
4.84257 4.64329 1.11130 -0.007006 -0.001159 -0.029524
2.02753 1.03303 3.48581 0.078123 0.042128 -0.035804
2.30768 1.58582 1.03932 -0.116455 0.046325 0.032406
3.72978 3.04289 9.26983 -0.231981 -0.111616 -0.089454
5.58592 3.98698 6.58638 0.043730 0.052679 0.007403
6.07874 8.22088 1.73825 0.096852 -0.102697 -0.034518
6.23318 6.61872 5.54365 -0.017769 -0.110938 0.039852
4.20123 0.43702 8.50387 0.074718 0.003650 -0.052309
5.09691 1.62529 0.78121 0.025045 -0.068945 -0.152863
8.22578 7.49621 3.41266 0.063567 0.035965 0.004276
6.15596 2.33543 8.64139 -0.042966 -0.030916 0.121435
5.41658 1.28272 6.34219 -0.161995 -0.094743 -0.043951
0.46403 6.59416 9.35666 0.021245 -0.047156 -0.006511
1.43720 1.56210 8.75562 -0.163662 -0.073074 0.006697
8.79484 6.90197 7.59587 -0.081921 0.045852 -0.001480
1.01954 7.92113 1.38029 0.034627 -0.054051 -0.065823
7.74801 2.48561 6.58868 -0.112211 0.018108 -0.012008
9.24125 2.58521 8.75799 -0.073444 0.139400 0.070026
6.80363 5.30941 2.87272 -0.034295 -0.090011 -0.092399
4.86967 8.36951 4.14861 -0.013179 -0.065897 -0.011528
5.02887 8.70073 6.80779 -0.045031 0.085754 0.006011
9.84331 8.57574 5.26669 0.010621 0.002422 0.003067
3.50818 8.85574 1.97605 0.004899 0.035006 -0.077911
5.66665 0.32314 2.92566 -0.040404 -0.034680 0.014735
0.79947 5.89486 6.59372 0.070011 -0.029248 -0.031959
9.99609 3.55092 6.34952 0.069230 0.019034 -0.047444
8.96361 5.27444 4.57873 -0.055950 0.052180 -0.013691
2.84789 2.73557 5.37557 0.043947 0.004413 -0.113296
9.68570 0.62334 0.31421 -0.017015 -0.051601 0.053000
6.73900 9.98058 9.58805 0.003517 -0.023962 -0.052756
9.28553 0.05586 3.19049 0.045551 -0.024051 -0.008845
1.85447 4.21027 0.22014 -0.076774 0.042352 0.009740
9.25618 10.05253 7.82710 0.017912 0.011922 0.039975
3.97507 5.54680 3.65857 0.046771 0.034915 -0.011686
7.22153 9.37992 5.27413 0.047252 -0.025750 0.009359
9.42779 5.58912 1.71212 -0.088096 -0.086631 0.121680
8.57753 8.08615 0.40887 -0.134216 0.123136 -0.029708
3.17000 0.03276 5.75351 0.096600 0.079915 0.161754
1.36553 4.44491 4.35328 0.031953 0.014745 0.011934
1.20293 8.39368 7.40269 -0.122870 0.107652 0.053048
5.41008 2.96513 3.15543 -0.100826 0.137559 0.122756
7.66380 2.00495 1.67173 0.076507 -0.084378 0.041219
0.70601 0.91311 5.87615 0.035361 -0.133629 0.069322
3.69501 5.03090 5.00559 0.030460 0.036368 0.029776
2.62799 4.02949 4.95459 -0.070118 -0.033139 -0.073086
8.97960 9.02628 0.24808 0.009757 -0.040642 0.014766
3.17871 9.33150 5.20784 0.012667 -0.123629 -0.095154
2.05903 8.09793 6.93040 0.086039 -0.007605 0.008354
5.02950 2.70061 4.06695 0.041470 0.012135 -0.056465
7.66807 2.72118 0.93169 -0.000375 -0.018579 0.012625
0.01470 1.65415 5.97652 -0.064489 0.162010 0.020979
6.89134 9.62713 8.55903 0.037964 -0.002987 -0.084624
9.37793 0.79476 4.01766 0.038407 0.012948 -0.048299
1.39498 4.79452 9.57899 -0.072044 0.159714 -0.037874
8.38730 0.43374 7.44481 -0.044861 0.056998 -0.042539
4.35185 6.56622 3.75464 -0.083587 -0.037870 -0.092230
7.62555 9.55687 6.27238 0.000983 -0.033145 -0.005645
0.15945 5.12315 2.15225 0.040546 0.024108 0.001909
7.61192 0.42953 9.82973 0.024773 0.022313 -0.004372
0.17098 9.85672 3.11456 0.035363 -0.032883 -0.016298
1.30398 4.39868 1.13788 0.143531 -0.097213 0.055180
8.90921 9.18002 8.38987 0.011183 0.062607 0.002009
3.05184 5.61001 3.03548 0.107915 -0.019376 -0.024361
6.76449 0.15024 4.93334 0.011708 0.072040 -0.049003
8.96722 4.85013 1.03680 0.024368 -0.024436 0.004306
3.46094 5.79006 5.65405 0.012437 -0.029906 -0.124987
0.99960 3.73139 3.67799 0.000183 -0.021424 -0.018523
-----------------------------------------------------------------------------------
total drift: 0.020583 -0.001369 -0.047016
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.6388349582 eV
energy without entropy= -629.5835736827 energy(sigma->0) = -629.62041453
d Force = 0.4760455E-02[ 0.201E-03, 0.932E-02] d Energy = 0.4850327E-02-0.899E-04
d Force =-0.2240997E+01[-0.220E+01,-0.229E+01] d Ewald =-0.2240999E+01 0.202E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.1488839E-01 (-0.2448408E+01)
number of electron 379.0000035 magnetization
augmentation part 18.6828166 magnetization
free energy = -0.629623949641E+03 energy without entropy= -0.629568682761E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 2) ---------------------------------------
eigenvalue-minimisations : 4456
total energy-change (2. order) :-0.4672723E-01 (-0.5317274E-01)
number of electron 379.0000036 magnetization
augmentation part 18.6869935 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8399
0.8399
free energy = -0.629670676867E+03 energy without entropy= -0.629615416025E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 3) ---------------------------------------
eigenvalue-minimisations : 4616
total energy-change (2. order) : 0.3263014E-02 (-0.9000314E-03)
number of electron 379.0000036 magnetization
augmentation part 18.6854662 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4831
1.0098 1.9565
free energy = -0.629667413853E+03 energy without entropy= -0.629612149950E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 4) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) : 0.1473103E-02 (-0.8588534E-03)
number of electron 379.0000036 magnetization
augmentation part 18.6824879 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2872
2.1075 0.9489 0.8051
free energy = -0.629665940750E+03 energy without entropy= -0.629610671575E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 5) ---------------------------------------
eigenvalue-minimisations : 4392
total energy-change (2. order) :-0.8294042E-04 (-0.2134645E-03)
number of electron 379.0000036 magnetization
augmentation part 18.6834871 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2591
2.2938 0.8467 0.9480 0.9480
free energy = -0.629666023690E+03 energy without entropy= -0.629610756855E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 6) ---------------------------------------
eigenvalue-minimisations : 4432
total energy-change (2. order) : 0.1907674E-04 (-0.6271719E-04)
number of electron 379.0000036 magnetization
augmentation part 18.6838880 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2521
2.2790 1.0543 1.0543 0.9365 0.9365
free energy = -0.629666004614E+03 energy without entropy= -0.629610739929E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 7) ---------------------------------------
eigenvalue-minimisations : 4120
total energy-change (2. order) : 0.9473686E-05 (-0.6233912E-05)
number of electron 379.0000036 magnetization
augmentation part 18.6838880 magnetization
free energy = -0.629665995140E+03 energy without entropy= -0.629610730024E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.7634 2 -84.8978 3 -86.7252 4 -86.0775 5 -86.4427
6 -86.3910 7 -86.4185 8 -86.2822 9 -86.4951 10 -86.6739
11 -87.0187 12 -86.4218 13 -86.5686 14 -85.8526 15 -86.6185
16 -86.4927 17 -86.1890 18 -86.7485 19 -86.0037 20 -86.7223
21 -85.8738 22 -87.0368 23 -86.6433 24 -86.5655 25 -86.3013
26 -73.0576 27 -73.2252 28 -72.8400 29 -72.7859 30 -72.5528
31 -72.4617 32 -72.8983 33 -72.7100 34 -73.0890 35 -72.8586
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4237.10567 -4040.01437 -3583.86858 469.27850 -317.41438 242.24106
Hartree 2628.98549 2611.45885 2906.03649 51.48903 -231.33617 76.78431
E(xc) -1642.60131 -1641.74328 -1642.12011 0.49548 -0.28161 0.63314
Local -3671.68102 -3781.32449 -4535.31518 -478.26339 546.92136 -295.76406
n-local -106.62275 -102.84699 -96.28941 15.12070 0.14051 -2.10648
augment 91.40724 88.59491 86.19901 -3.75470 -0.56568 -0.85136
Kinetic 6466.34589 6394.93145 6390.69945 -63.69145 0.02943 -28.05827
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 6.1055429 6.4337553 2.7193341 -9.3258310 -2.5065428 -7.1216648
in kB 9.3272527 9.8286529 4.1542442 -14.2467893 -3.8291694 -10.8795514
external PRESSURE = 7.7700500 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.462E+02 -.130E+02 0.364E+02 -.505E+02 0.133E+02 -.393E+02 0.435E+01 -.266E+00 0.280E+01 -.559E-03 0.232E-03 -.129E-03
0.254E+00 -.455E+02 0.165E+02 -.252E+01 0.503E+02 -.183E+02 0.230E+01 -.480E+01 0.169E+01 0.294E-03 0.731E-04 -.537E-03
0.157E+02 0.376E+02 0.276E+02 -.178E+02 -.412E+02 -.309E+02 0.219E+01 0.359E+01 0.331E+01 0.415E-03 -.718E-04 0.802E-03
0.223E+02 -.551E+02 -.494E+02 -.239E+02 0.603E+02 0.538E+02 0.159E+01 -.512E+01 -.451E+01 -.636E-03 0.206E-03 -.827E-03
0.288E+02 0.297E+02 0.539E+02 -.309E+02 -.335E+02 -.579E+02 0.208E+01 0.387E+01 0.400E+01 0.531E-03 -.287E-03 -.308E-03
-----------------------------------------------------------------------------------------------
0.455E+02 -.106E+03 -.192E+02 -.394E-12 0.334E-12 0.000E+00 -.455E+02 0.106E+03 0.191E+02 -.688E-02 -.167E-01 -.443E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.18079 6.48919 8.46500 0.102439 -0.074614 0.079732
7.98730 5.51668 8.28641 -0.050500 0.107604 0.012937
3.67738 4.48632 -0.01766 0.075562 0.102437 -0.031827
2.06323 8.23967 2.62732 0.016761 -0.044181 0.029031
6.86610 8.37601 0.31270 0.015882 0.127689 0.013069
6.31115 5.47574 6.72792 -0.193947 -0.045678 0.000372
2.16867 1.25404 5.11781 0.096025 -0.021671 0.008240
5.30703 4.62531 2.71528 0.073991 -0.061934 0.012210
5.42485 1.08452 9.44461 0.078348 0.009854 0.040010
0.14822 4.89223 5.45017 0.044879 -0.002456 -0.042884
4.41473 0.09111 6.90695 -0.005396 0.066740 0.060211
2.24400 2.49179 9.83506 0.066554 -0.057420 0.040887
10.00318 1.15475 8.94135 -0.083177 0.012777 0.038485
8.60975 8.84662 4.21171 -0.033596 -0.044085 0.002559
5.98519 1.72040 2.15400 -0.107931 0.072403 0.008353
9.94209 7.04628 0.65818 -0.132280 -0.108705 0.015794
8.78068 3.48804 7.45524 0.115015 -0.007945 -0.032276
6.18614 2.53382 7.03142 -0.060419 0.013534 -0.007697
1.34543 2.02323 2.33199 -0.081707 0.033140 -0.035340
5.86040 8.20774 5.44086 0.029577 -0.074371 -0.014720
0.24511 9.53345 6.50611 -0.035611 -0.019358 -0.043445
4.99111 9.01694 2.64560 0.060666 -0.007565 -0.054679
0.26696 6.96553 7.74753 -0.014335 -0.096622 -0.048413
8.30896 5.88597 3.17756 0.005543 -0.039706 -0.019752
9.20184 1.22173 1.79514 0.006307 0.052923 0.034023
5.94964 7.42332 9.50395 -0.192437 -0.144379 -0.056285
3.89448 5.75426 9.11768 -0.005765 0.027314 0.030705
4.84484 4.64710 1.10957 0.087653 -0.005939 0.063450
2.02788 1.03707 3.48922 0.093123 0.048425 0.116266
2.29985 1.58751 1.04368 -0.096655 -0.007173 0.072142
3.72433 3.03462 9.27364 -0.112146 -0.065102 -0.097527
5.58696 3.99055 6.59048 0.038287 0.015629 0.011695
6.08332 8.22548 1.74483 -0.004530 -0.065839 0.073839
6.23762 6.61559 5.53482 -0.048764 -0.012049 0.008281
4.20289 0.43472 8.50372 -0.002688 -0.020331 -0.053421
5.09507 1.62077 0.78059 0.017825 -0.004863 0.067057
8.24085 7.49107 3.40920 0.059339 0.038065 0.018433
6.15798 2.33131 8.64454 -0.054790 0.029949 -0.011999
5.41626 1.27979 6.34345 -0.040186 0.056910 -0.007461
0.45623 6.58707 9.35144 0.034909 -0.039760 -0.026247
1.42812 1.57428 8.76005 -0.018909 -0.046603 0.017764
8.78997 6.91055 7.58900 -0.022468 0.013192 0.027133
1.02246 7.91550 1.36870 -0.004200 -0.058263 -0.081316
7.74830 2.49142 6.58808 -0.036871 0.032922 -0.019993
9.23109 2.58934 8.76275 -0.033298 0.109249 0.109936
6.80342 5.31029 2.87795 0.039249 -0.070567 -0.101718
4.86085 8.37140 4.14897 -0.017276 -0.087477 -0.002326
5.02898 8.70018 6.80637 0.016945 -0.015934 -0.024344
9.84476 8.57465 5.26878 0.039127 0.035486 0.034783
3.50408 8.85796 1.97098 -0.028080 0.009165 -0.074179
5.65522 0.32461 2.93245 -0.020300 0.010714 -0.011657
0.79835 5.90152 6.58655 0.067819 0.012902 0.018904
9.99810 3.55338 6.35666 0.049232 -0.003609 0.006211
8.96183 5.26347 4.57881 0.044583 0.036762 0.031637
2.85647 2.73704 5.37930 0.015407 -0.051539 -0.091028
9.67844 0.61964 0.31397 0.013621 0.014615 0.022651
6.73585 9.97950 9.58796 0.023635 -0.079659 -0.015787
9.28608 0.05020 3.18654 0.051103 0.003440 0.030128
1.86449 4.21717 0.22921 -0.006078 0.003988 -0.055030
9.25403 10.06025 7.82658 -0.046117 0.040878 -0.030173
3.97639 5.54903 3.65257 -0.016776 0.019356 -0.005515
7.22174 9.37483 5.26907 -0.003365 0.022122 -0.001444
9.42754 5.58063 1.71313 0.019369 -0.027862 0.013847
8.57301 8.08347 0.40493 -0.027670 0.019199 0.002554
3.17448 0.03346 5.75826 -0.046210 -0.091413 -0.026162
1.36893 4.43723 4.35209 -0.048437 0.010611 0.002933
1.19964 8.40037 7.40786 -0.004201 0.051589 0.014527
5.39942 2.96732 3.15760 0.011844 0.095608 -0.067020
7.65948 2.00069 1.67385 0.020380 -0.044021 0.069305
0.70537 0.91385 5.87714 -0.078927 0.063184 0.084695
3.69903 5.03648 5.00125 -0.056130 -0.122797 -0.005029
2.63113 4.02763 4.95458 0.052648 0.046466 -0.089459
8.97980 9.01948 0.24276 0.004566 0.037193 0.005215
3.18099 9.33144 5.20467 0.014667 0.041272 0.017215
2.06146 8.10673 6.93878 -0.005845 0.022527 0.062581
5.02854 2.70742 4.07188 0.007482 -0.023121 0.022356
7.66750 2.72013 0.93759 -0.022808 -0.006479 -0.002677
0.01155 1.66025 5.97470 0.078138 0.009328 0.007752
6.88586 9.62291 8.55890 0.037574 0.012843 -0.063998
9.38434 0.78968 4.01330 0.032597 -0.000675 -0.046839
1.40825 4.81361 9.59698 -0.122749 0.153034 -0.060456
8.38168 0.43912 7.44149 0.030094 0.029864 -0.011263
4.34852 6.56946 3.74268 -0.077591 -0.004184 -0.077291
7.62466 9.54944 6.26789 0.006526 -0.037369 0.017329
0.16790 5.12834 2.15260 0.007222 0.023872 -0.008282
7.61072 0.42783 9.82854 -0.006877 -0.000010 -0.019896
0.17072 9.84727 3.11071 0.034760 -0.015213 -0.040749
1.33166 4.40169 1.15334 0.053872 -0.054517 0.169272
8.90520 9.18853 8.38754 0.007614 0.039449 0.027964
3.05350 5.60441 3.02770 0.109165 -0.015168 -0.014493
6.76718 0.14977 4.93180 0.033388 0.016453 -0.040166
8.97774 4.83457 1.03758 0.028187 -0.008728 0.025446
3.45300 5.79449 5.64317 -0.001106 0.054256 -0.065872
1.00080 3.72217 3.67417 0.039651 0.030021 0.038222
-----------------------------------------------------------------------------------
total drift: 0.011081 -0.001327 -0.057630
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.6659951398 eV
energy without entropy= -629.6107300240 energy(sigma->0) = -629.64757343
d Force = 0.2707162E-01[ 0.118E-01, 0.423E-01] d Energy = 0.2716018E-01-0.886E-04
d Force = 0.4609817E+00[ 0.588E+00, 0.334E+00] d Ewald = 0.4610831E+00-0.101E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.027160 1 .order -0.027072 -0.042313 -0.011830
(g-gl).g = 0.706E-01 g.g = 0.715E-01 gl.gl = 0.829E-01
g(Force) = 0.715E-01 g(Stress)= 0.000E+00 ortho = 0.668E-03
gamma = 0.85226
trial = 0.58696
opt step = 0.80940 (harmonic = 0.81474) maximal distance =0.03817656
next E = -629.668241 (d E = -0.02941)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.3789807E-02 (-0.3519068E+00)
number of electron 378.9999974 magnetization
augmentation part 18.6826814 magnetization
free energy = -0.629662214806E+03 energy without entropy= -0.629606947428E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 2) ---------------------------------------
eigenvalue-minimisations : 4456
total energy-change (2. order) :-0.6712477E-02 (-0.7630275E-02)
number of electron 378.9999974 magnetization
augmentation part 18.6832307 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8465
0.8465
free energy = -0.629668927283E+03 energy without entropy= -0.629613662408E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 3) ---------------------------------------
eigenvalue-minimisations : 4616
total energy-change (2. order) : 0.4634084E-03 (-0.1291482E-03)
number of electron 378.9999974 magnetization
augmentation part 18.6832435 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4860
1.0095 1.9625
free energy = -0.629668463875E+03 energy without entropy= -0.629613197731E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 4) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.2068332E-03 (-0.1208510E-03)
number of electron 378.9999974 magnetization
augmentation part 18.6826877 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2898
2.1169 0.9476 0.8049
free energy = -0.629668257042E+03 energy without entropy= -0.629612988900E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 5) ---------------------------------------
eigenvalue-minimisations : 4400
total energy-change (2. order) :-0.1254937E-04 (-0.3032195E-04)
number of electron 378.9999974 magnetization
augmentation part 18.6829379 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2605
2.3008 0.8462 0.9474 0.9474
free energy = -0.629668269591E+03 energy without entropy= -0.629613002314E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 6) ---------------------------------------
eigenvalue-minimisations : 4320
total energy-change (2. order) : 0.2732824E-05 (-0.9046049E-05)
number of electron 378.9999974 magnetization
augmentation part 18.6829379 magnetization
free energy = -0.629668266858E+03 energy without entropy= -0.629613000361E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
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6 -86.3863 7 -86.4266 8 -86.2801 9 -86.4807 10 -86.6767
11 -87.0086 12 -86.4224 13 -86.5667 14 -85.8510 15 -86.6279
16 -86.4986 17 -86.1930 18 -86.7497 19 -86.0055 20 -86.7279
21 -85.8759 22 -87.0383 23 -86.6499 24 -86.5614 25 -86.3001
26 -73.0506 27 -73.2212 28 -72.8413 29 -72.7789 30 -72.5628
31 -72.4613 32 -72.8964 33 -72.7032 34 -73.0896 35 -72.8534
36 -72.5530 37 -72.5089 38 -72.5368 39 -72.9768 40 -72.5435
41 -72.8062 42 -72.1458 43 -72.6792 44 -72.5771 45 -72.5707
46 -72.5917 47 -73.0559 48 -73.1980 49 -72.1890 50 -72.7274
51 -72.8984 52 -72.6657 53 -72.5466 54 -72.7202 55 -73.0387
56 -73.0114 57 -49.8981 58 -50.2501 59 -50.0056 60 -49.9845
61 -50.7129 62 -49.8804 63 -50.1879 64 -64.8457 65 -65.0867
66 -64.7723 67 -64.7550 68 -64.7840 69 -65.3218 70 -64.6845
71 -64.7261 72 -29.9489 73 -35.7040 74 -36.0604 75 -35.7625
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81 -34.1487 82 -34.4123 83 -34.0380 84 -34.4275 85 -34.3600
86 -34.3092 87 -34.4846 88 -34.3649 89 -34.2858 90 -33.6901
91 -34.1866 92 -34.1742 93 -35.4463 94 -35.4197
E-fermi : 4.2718 XC(G=0): -9.0508 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4238.62566 -4041.45626 -3581.14741 470.52339 -318.92445 240.95259
Hartree 2626.48856 2611.69239 2908.19765 52.43803 -232.12319 76.19227
E(xc) -1642.59883 -1641.72225 -1642.09850 0.49738 -0.27888 0.63350
Local -3667.56157 -3780.39769 -4540.18575 -480.40615 549.11159 -293.96910
n-local -106.32276 -102.91532 -96.32327 15.07449 0.08387 -2.14639
augment 91.39516 88.60966 86.19892 -3.74927 -0.55816 -0.84538
Kinetic 6466.12320 6394.90853 6390.61738 -63.70714 0.08636 -27.97755
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 6.2757820 6.0967220 2.6366908 -9.3292658 -2.6028595 -7.1600561
in kB 9.5873218 9.3137773 4.0279926 -14.2520365 -3.9763095 -10.9382007
external PRESSURE = 7.6430306 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.455E+02 -.107E+03 -.186E+02 0.398E-12 0.142E-13 0.568E-13 -.455E+02 0.107E+03 0.185E+02 -.112E-01 -.195E-01 -.359E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.18391 6.48948 8.46262 0.152878 -0.024645 0.129671
7.98583 5.51858 8.28380 -0.033127 0.126535 0.028420
3.67995 4.48535 -0.01764 0.079886 0.120204 -0.092897
2.06082 8.23957 2.62464 0.031784 -0.038331 0.030631
6.86509 8.37454 0.31391 0.030048 0.205402 0.013672
6.31171 5.47738 6.72642 -0.195699 -0.068218 -0.020143
2.16968 1.25438 5.12156 0.104760 -0.007649 -0.072974
5.30764 4.62656 2.71603 0.071877 -0.082295 -0.017513
5.42301 1.08420 9.44571 0.132685 -0.010200 -0.016993
0.14996 4.89078 5.45036 0.012063 0.008970 -0.071377
4.41550 0.08979 6.90744 0.021062 0.099669 0.085350
2.24329 2.49266 9.83867 0.031731 -0.032725 -0.000126
10.00274 1.15720 8.94174 -0.165634 -0.009801 0.066080
8.61111 8.84513 4.21184 -0.041754 -0.050528 -0.021869
5.98405 1.71964 2.15528 -0.167868 0.094118 0.016097
9.94064 7.04522 0.65626 -0.150323 -0.138816 0.036021
8.77971 3.49032 7.45751 0.131699 -0.017968 -0.068372
6.18743 2.53464 7.03132 -0.126679 -0.034829 0.032127
1.34340 2.02346 2.33412 -0.096135 0.028652 -0.024469
5.85942 8.20671 5.43903 0.035170 -0.073314 -0.002513
0.24447 9.53480 6.50659 -0.055980 -0.025799 -0.038368
4.98807 9.01757 2.64551 0.108713 -0.023886 -0.066048
0.26600 6.96758 7.74643 -0.045243 -0.124589 -0.071763
8.31135 5.88370 3.17766 -0.037834 -0.041213 -0.014042
9.19928 1.22176 1.79523 0.055829 0.009554 0.027020
5.94828 7.42228 9.50930 -0.258491 -0.220210 -0.138913
3.89969 5.74915 9.10995 -0.048067 -0.027957 0.082661
4.84570 4.64855 1.10891 0.123465 -0.008061 0.099209
2.02801 1.03859 3.49051 0.097632 0.050864 0.172137
2.29688 1.58815 1.04533 -0.089689 -0.026807 0.087936
3.72227 3.03149 9.27508 -0.066208 -0.045682 -0.099998
5.58735 3.99190 6.59204 0.036720 0.001325 0.012083
6.08505 8.22722 1.74732 -0.043632 -0.052451 0.114277
6.23930 6.61441 5.53148 -0.061814 0.025784 -0.002567
4.20351 0.43385 8.50366 -0.033843 -0.029074 -0.053982
5.09438 1.61905 0.78035 0.013619 0.021208 0.151228
8.24656 7.48912 3.40789 0.056019 0.039065 0.024838
6.15875 2.32975 8.64574 -0.060826 0.053649 -0.062631
5.41614 1.27868 6.34393 0.005162 0.113616 0.005942
0.45328 6.58439 9.34946 0.041859 -0.035049 -0.032229
1.42468 1.57890 8.76174 0.039255 -0.037449 0.023607
8.78813 6.91380 7.58640 -0.000292 0.000892 0.037724
1.02357 7.91337 1.36431 -0.018952 -0.059010 -0.083130
7.74842 2.49362 6.58786 -0.008083 0.037385 -0.022904
9.22724 2.59091 8.76456 -0.015897 0.097885 0.125376
6.80333 5.31062 2.87993 0.067424 -0.063845 -0.105767
4.85750 8.37211 4.14911 -0.018938 -0.097048 0.000888
5.02902 8.69997 6.80583 0.039977 -0.054198 -0.035900
9.84531 8.57423 5.26957 0.050557 0.048318 0.046264
3.50253 8.85880 1.96906 -0.040653 -0.000742 -0.072737
5.65089 0.32517 2.93503 -0.010406 0.027479 -0.022069
0.79793 5.90404 6.58383 0.065923 0.027554 0.038144
9.99886 3.55432 6.35937 0.041834 -0.012533 0.024027
8.96116 5.25932 4.57884 0.081365 0.032995 0.048619
2.85972 2.73760 5.38071 0.003258 -0.073338 -0.083310
9.67569 0.61824 0.31388 0.027817 0.041801 0.011989
6.73466 9.97909 9.58793 0.030313 -0.101927 -0.002143
9.28629 0.04806 3.18505 0.053339 0.013305 0.044873
1.86828 4.21978 0.23264 0.017895 -0.011317 -0.081499
9.25321 10.06317 7.82639 -0.068527 0.051949 -0.056418
3.97689 5.54988 3.65030 -0.042945 0.014494 -0.002479
7.22181 9.37291 5.26716 -0.021456 0.042241 -0.004595
9.42744 5.57742 1.71351 0.059943 -0.007208 -0.027916
8.57130 8.08246 0.40344 0.012744 -0.020238 0.015265
3.17618 0.03373 5.76006 -0.102071 -0.154424 -0.097299
1.37022 4.43432 4.35164 -0.078152 0.010262 0.000306
1.19839 8.40291 7.40983 0.040277 0.030148 -0.000386
5.39539 2.96815 3.15842 0.054886 0.081385 -0.137134
7.65784 1.99907 1.67465 -0.000068 -0.027898 0.080314
0.70513 0.91414 5.87751 -0.120546 0.136614 0.089587
3.70055 5.03860 4.99961 -0.089377 -0.181226 -0.018045
2.63232 4.02692 4.95457 0.098889 0.075180 -0.095652
8.97987 9.01690 0.24074 0.002387 0.066489 0.001574
3.18185 9.33142 5.20346 0.015717 0.102066 0.059392
2.06238 8.11007 6.94196 -0.040256 0.033689 0.082556
5.02817 2.71000 4.07376 -0.004577 -0.035820 0.051303
7.66729 2.71973 0.93982 -0.031362 -0.001759 -0.008516
0.01036 1.66257 5.97400 0.130440 -0.046993 0.003363
6.88379 9.62130 8.55885 0.037283 0.018875 -0.056105
9.38677 0.78775 4.01165 0.030342 -0.005677 -0.046106
1.41327 4.82084 9.60380 -0.141343 0.150231 -0.067926
8.37956 0.44115 7.44023 0.058530 0.019621 0.000695
4.34725 6.57069 3.73815 -0.075611 0.008202 -0.071815
7.62433 9.54662 6.26618 0.008481 -0.038829 0.026248
0.17111 5.13030 2.15273 -0.007115 0.024358 -0.012745
7.61026 0.42719 9.82809 -0.019039 -0.008309 -0.025690
0.17062 9.84369 3.10925 0.034086 -0.008396 -0.049935
1.34216 4.40283 1.15919 0.021998 -0.038427 0.211769
8.90368 9.19176 8.38665 0.006129 0.030661 0.037958
3.05413 5.60229 3.02475 0.109955 -0.013472 -0.010451
6.76820 0.14959 4.93122 0.041389 -0.004354 -0.036987
8.98173 4.82867 1.03788 0.029799 -0.001686 0.034162
3.44998 5.79617 5.63905 -0.006548 0.084856 -0.044673
1.00125 3.71868 3.67272 0.054163 0.048674 0.058717
-----------------------------------------------------------------------------------
total drift: 0.017537 -0.009442 -0.064167
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.6682668581 eV
energy without entropy= -629.6130003609 energy(sigma->0) = -629.64984469
d Force = 0.2198119E-02[-0.868E-04, 0.448E-02] d Energy = 0.2271718E-02-0.736E-04
d Force = 0.2407397E+00[ 0.259E+00, 0.223E+00] d Ewald = 0.2407468E+00-0.714E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.2036273E-01 (-0.2650453E+01)
number of electron 378.9999865 magnetization
augmentation part 18.6787756 magnetization
free energy = -0.629647906857E+03 energy without entropy= -0.629592604024E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 2) ---------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) :-0.5079853E-01 (-0.5739778E-01)
number of electron 378.9999865 magnetization
augmentation part 18.6841944 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8379
0.8379
free energy = -0.629698705385E+03 energy without entropy= -0.629643408600E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 3) ---------------------------------------
eigenvalue-minimisations : 4656
total energy-change (2. order) : 0.3388496E-02 (-0.9439275E-03)
number of electron 378.9999865 magnetization
augmentation part 18.6821444 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5017
1.0102 1.9932
free energy = -0.629695316889E+03 energy without entropy= -0.629640018138E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 4) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.1565457E-02 (-0.9955732E-03)
number of electron 378.9999865 magnetization
augmentation part 18.6784550 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2761
2.1170 0.9677 0.7438
free energy = -0.629693751432E+03 energy without entropy= -0.629638447196E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 5) ---------------------------------------
eigenvalue-minimisations : 4432
total energy-change (2. order) :-0.7450353E-04 (-0.2490477E-03)
number of electron 378.9999865 magnetization
augmentation part 18.6795049 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2169
2.2741 0.8717 0.8610 0.8610
free energy = -0.629693825935E+03 energy without entropy= -0.629638523990E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 6) ---------------------------------------
eigenvalue-minimisations : 4424
total energy-change (2. order) : 0.4235263E-04 (-0.6599010E-04)
number of electron 378.9999865 magnetization
augmentation part 18.6800057 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2478
2.2708 1.0654 1.0654 0.9188 0.9188
free energy = -0.629693783583E+03 energy without entropy= -0.629638483531E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 7) ---------------------------------------
eigenvalue-minimisations : 4384
total energy-change (2. order) : 0.1095216E-04 (-0.7449291E-05)
number of electron 378.9999865 magnetization
augmentation part 18.6803506 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3305
2.5618 1.6649 1.1368 0.8164 0.9015 0.9015
free energy = -0.629693772631E+03 energy without entropy= -0.629638472352E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 8) ---------------------------------------
eigenvalue-minimisations : 3128
total energy-change (2. order) : 0.4139692E-06 (-0.1884662E-05)
number of electron 378.9999865 magnetization
augmentation part 18.6803506 magnetization
free energy = -0.629693772217E+03 energy without entropy= -0.629638471893E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
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6 -86.3661 7 -86.4064 8 -86.2715 9 -86.5129 10 -86.6822
11 -87.0023 12 -86.4019 13 -86.5567 14 -85.8503 15 -86.6455
16 -86.5128 17 -86.1876 18 -86.7613 19 -86.0134 20 -86.7239
21 -85.8530 22 -87.0467 23 -86.6451 24 -86.5784 25 -86.2969
26 -73.0638 27 -73.2077 28 -72.8392 29 -72.7439 30 -72.5865
31 -72.4483 32 -72.9103 33 -72.7367 34 -73.0936 35 -72.8718
36 -72.5881 37 -72.5232 38 -72.5477 39 -72.9842 40 -72.5342
41 -72.7882 42 -72.1436 43 -72.6575 44 -72.5620 45 -72.5624
46 -72.6099 47 -73.0388 48 -73.1793 49 -72.1909 50 -72.7251
51 -72.9013 52 -72.6673 53 -72.5453 54 -72.7225 55 -73.0266
56 -73.0048 57 -49.9292 58 -50.2407 59 -49.9898 60 -49.9682
61 -50.7108 62 -49.8844 63 -50.2022 64 -64.8716 65 -65.0736
66 -64.7858 67 -64.7345 68 -64.8084 69 -65.3363 70 -64.6551
71 -64.7449 72 -29.9618 73 -35.7161 74 -36.0817 75 -35.7431
76 -35.6992 77 -36.1054 78 -35.6040 79 -34.4259 80 -34.5309
81 -34.1018 82 -34.4063 83 -34.0558 84 -34.4243 85 -34.3731
86 -34.3251 87 -34.4779 88 -34.3255 89 -34.2706 90 -33.7225
91 -34.1841 92 -34.1875 93 -35.4318 94 -35.4283
E-fermi : 4.2691 XC(G=0): -9.0508 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -18.0309 2.00000
3 -17.8572 2.00000
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160 0.1385 2.00000
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174 0.8086 2.00000
175 0.8820 2.00000
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180 1.3573 2.00000
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186 2.3279 2.00000
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196 6.9705 -0.00000
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215 8.9280 -0.00000
216 9.0170 -0.00000
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222 9.3590 -0.00000
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238 10.3981 0.00000
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240 10.5015 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2716 2.00000
2 -18.0270 2.00000
3 -17.8791 2.00000
4 -17.7758 2.00000
5 -17.6367 2.00000
6 -17.5945 2.00000
7 -17.5403 2.00000
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24 -16.4213 2.00000
25 -16.4023 2.00000
26 -16.3300 2.00000
27 -16.2727 2.00000
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29 -16.2209 2.00000
30 -16.1724 2.00000
31 -15.8377 2.00000
32 -14.0241 2.00000
33 -13.5222 2.00000
34 -13.3282 2.00000
35 -13.0306 2.00000
36 -12.9645 2.00000
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60 -5.6394 2.00000
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band No. band energies occupation
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.802 26.234 0.009 0.018 -0.006 0.017 0.034 -0.012
26.234 36.609 0.013 0.025 -0.009 0.024 0.047 -0.017
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4252.61444 -4036.01397 -3576.04272 474.37731 -320.34135 235.38603
Hartree 2616.67826 2615.35161 2910.92375 56.10076 -233.05744 74.33009
E(xc) -1642.55931 -1641.67600 -1642.04923 0.50695 -0.28814 0.63883
Local -3644.10566 -3789.24280 -4548.16119 -487.95214 551.46014 -286.87004
n-local -106.37863 -102.69042 -96.17827 14.88431 0.11840 -2.40864
augment 91.41098 88.60859 86.18891 -3.72749 -0.54151 -0.80903
Kinetic 6466.38438 6394.17726 6390.32302 -63.63132 0.50233 -27.51859
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 6.1932465 5.8919478 2.3819420 -9.4416096 -2.1475722 -7.2513513
in kB 9.4612348 9.0009500 3.6388206 -14.4236607 -3.2807810 -11.0776695
external PRESSURE = 7.3670018 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.233E+02 0.227E+01 0.607E+02 -.213E+02 -.533E+01 -.652E+02 -.199E+01 0.288E+01 0.447E+01 0.121E-02 0.569E-03 0.133E-02
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-----------------------------------------------------------------------------------------------
0.464E+02 -.106E+03 -.198E+02 -.178E-12 0.220E-12 0.213E-13 -.464E+02 0.106E+03 0.197E+02 -.278E-02 -.327E-02 -.380E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.19653 6.48950 8.46019 -0.015711 -0.184381 -0.011161
7.98099 5.52724 8.27780 -0.007891 0.082488 0.026323
3.68904 4.48633 -0.02030 0.057431 -0.009543 -0.123740
2.05546 8.23820 2.61850 0.018594 -0.040307 -0.048107
6.86334 8.37668 0.31750 -0.098528 0.011037 -0.031071
6.30745 5.47968 6.72191 -0.104045 -0.003587 -0.030306
2.17539 1.25504 5.12925 -0.086190 -0.019222 -0.066672
5.31136 4.62745 2.71747 -0.011990 0.023995 -0.068619
5.42205 1.08308 9.44809 0.101867 -0.009210 -0.054632
0.15487 4.88725 5.44877 -0.047087 0.035732 0.015055
4.41814 0.08925 6.91121 -0.004558 -0.014801 -0.110901
2.24237 2.49401 9.84813 -0.105212 0.040819 -0.089399
9.99675 1.16334 8.94467 -0.170359 0.011468 0.046999
8.61347 8.83977 4.21156 0.024356 0.052027 0.008124
5.97616 1.72040 2.15909 -0.083371 0.061004 0.077837
9.93246 7.03839 0.65230 -0.017876 -0.132577 0.010970
8.78100 3.49578 7.46146 0.049626 -0.007954 -0.074227
6.18708 2.53577 7.03200 -0.084356 -0.027785 0.056800
1.33527 2.02488 2.33898 -0.079628 -0.040730 0.114906
5.85788 8.20187 5.43418 -0.015287 0.040174 -0.006586
0.24114 9.53759 6.50673 -0.016119 0.063072 0.033706
4.98327 9.01853 2.64334 -0.012600 -0.016842 0.072788
0.26214 6.96930 7.74145 -0.018194 -0.046677 -0.044510
8.31651 5.87653 3.17751 -0.070864 0.006477 0.039892
9.19420 1.22212 1.79625 0.127149 -0.098971 0.033075
5.93718 7.41314 9.51927 -0.018200 0.114692 0.170152
3.91195 5.73494 9.09210 -0.053730 -0.044317 0.094696
4.85156 4.65210 1.11008 0.119092 -0.023169 0.016748
2.03120 1.04409 3.49892 0.031032 0.100416 0.036361
2.28648 1.58904 1.05223 -0.037825 -0.059984 0.071818
3.71492 3.02194 9.27594 0.128785 0.048098 -0.071264
5.58945 3.99549 6.59646 -0.042870 -0.115533 -0.005484
6.08832 8.23026 1.75718 0.028006 -0.065595 -0.021553
6.24191 6.61205 5.52263 -0.067712 0.013518 -0.023051
4.20417 0.43072 8.50193 -0.023474 0.005462 0.096768
5.09296 1.61518 0.78416 -0.039099 0.020149 0.049801
8.26317 7.48516 3.40518 0.026721 -0.110801 -0.020447
6.15898 2.32723 8.64704 -0.075110 0.055534 -0.064285
5.41597 1.27908 6.34536 0.030724 0.133891 -0.000048
0.44676 6.57632 9.34334 -0.001701 -0.021560 -0.013761
1.41681 1.58991 8.76683 0.052650 -0.043990 0.049687
8.78328 6.92235 7.58068 0.031743 -0.003591 0.034776
1.02591 7.90605 1.35037 -0.059700 -0.075870 -0.036578
7.74847 2.50048 6.58659 -0.011792 0.051524 0.015622
9.21669 2.59787 8.77295 0.017571 0.047983 0.136622
6.80509 5.30963 2.88203 0.139461 -0.037806 -0.091852
4.84818 8.37115 4.14950 0.002690 -0.074942 -0.060106
5.03029 8.69784 6.80338 0.068954 -0.045981 -0.027840
9.84822 8.57455 5.27299 -0.016321 0.027730 -0.035029
3.49728 8.86098 1.96189 0.021808 -0.018784 -0.026547
5.63923 0.32744 2.94113 0.002726 0.058703 -0.040012
0.79875 5.91146 6.57782 0.045989 -0.032285 -0.022716
10.00209 3.55640 6.36716 0.090466 0.017451 -0.000422
8.96177 5.24939 4.58033 0.080067 0.054454 0.007897
2.86834 2.73692 5.38198 0.011233 0.039885 -0.070896
9.66929 0.61579 0.31399 0.025327 0.072459 0.027851
6.73242 9.97504 9.58779 0.023643 -0.030007 -0.038854
9.28840 0.04282 3.18244 0.044746 -0.006598 0.016885
1.87876 4.22630 0.23928 -0.053279 0.064694 -0.005733
9.24907 10.07236 7.82423 -0.051343 -0.016965 -0.022817
3.97695 5.55253 3.64428 0.015488 -0.098709 0.000019
7.22139 9.36909 5.26200 -0.033173 0.020253 0.006906
9.42895 5.56877 1.71370 0.067158 0.032285 -0.075636
8.56718 8.07920 0.39997 0.030847 -0.009895 0.023051
3.17765 0.02992 5.76193 -0.089989 0.001277 0.045453
1.37132 4.42699 4.35046 -0.000648 0.032854 0.027198
1.19630 8.41044 7.41496 -0.024127 -0.040324 0.029118
5.38641 2.97271 3.15657 0.022867 -0.080113 0.060490
7.65354 1.99402 1.67910 -0.082785 0.067292 0.036355
0.70099 0.91887 5.88111 0.166175 0.040398 -0.008198
3.70193 5.03885 4.99478 -0.042184 0.033428 0.028085
2.63833 4.02727 4.95177 0.011918 -0.067399 -0.079161
8.98013 9.01207 0.23550 -0.006740 0.059178 0.006027
3.18457 9.33434 5.20205 0.029008 -0.025873 -0.010400
2.06361 8.11979 6.95270 -0.028370 0.034475 0.075352
5.02709 2.71573 4.08016 0.055336 0.007304 -0.106677
7.66581 2.71863 0.94543 -0.046687 -0.049473 0.042054
0.01104 1.66726 5.97229 0.028521 0.046953 0.031879
6.87943 9.61766 8.55708 0.033784 0.023511 -0.020523
9.39403 0.78253 4.00598 0.036198 0.016102 0.011272
1.42233 4.84419 9.61969 -0.125905 0.055353 0.020008
8.37569 0.44706 7.43695 0.025803 0.044948 -0.018028
4.34173 6.57415 3.72417 -0.062353 0.051107 -0.022611
7.62370 9.53811 6.26248 0.004515 -0.039530 0.021346
0.17929 5.13617 2.15270 -0.001028 0.011873 -0.010292
7.60851 0.42526 9.82616 -0.041856 -0.040031 -0.029515
0.17137 9.83405 3.10396 0.035345 0.006334 -0.062989
1.37030 4.40470 1.18073 0.057407 -0.035656 0.107059
8.89988 9.20111 8.38545 0.004451 0.035492 0.033687
3.05900 5.59633 3.01670 0.033303 -0.017604 -0.044676
6.77208 0.14901 4.92861 0.040303 -0.019036 -0.037108
8.99306 4.81316 1.03965 0.026828 -0.004334 0.042196
3.44190 5.80305 5.62694 0.010641 -0.008102 -0.078265
1.00401 3.71093 3.67064 0.049513 0.041086 0.053584
-----------------------------------------------------------------------------------
total drift: 0.005888 -0.014558 -0.064903
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.6937722166 eV
energy without entropy= -629.6384718928 energy(sigma->0) = -629.67533878
d Force = 0.2540672E-01[ 0.105E-01, 0.403E-01] d Energy = 0.2550536E-01-0.986E-04
d Force = 0.3441896E+01[ 0.360E+01, 0.329E+01] d Ewald = 0.3441903E+01-0.693E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.025505 1 .order -0.025407 -0.040290 -0.010523
(g-gl).g = 0.689E-01 g.g = 0.670E-01 gl.gl = 0.715E-01
g(Force) = 0.670E-01 g(Stress)= 0.000E+00 ortho =-0.390E-03
gamma = 0.96368
trial = 0.60513
opt step = 0.81349 (harmonic = 0.81906) maximal distance =0.03783909
next E = -629.695588 (d E = -0.02732)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.3586317E-02 (-0.3141634E+00)
number of electron 378.9999851 magnetization
augmentation part 18.6787379 magnetization
free energy = -0.629690186314E+03 energy without entropy= -0.629634873469E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 2) ---------------------------------------
eigenvalue-minimisations : 4464
total energy-change (2. order) :-0.5972065E-02 (-0.6746171E-02)
number of electron 378.9999851 magnetization
augmentation part 18.6795287 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8393
0.8393
free energy = -0.629696158379E+03 energy without entropy= -0.629640847794E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 3) ---------------------------------------
eigenvalue-minimisations : 4664
total energy-change (2. order) : 0.4027086E-03 (-0.1109283E-03)
number of electron 378.9999851 magnetization
augmentation part 18.6794715 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5064
1.0103 2.0025
free energy = -0.629695755670E+03 energy without entropy= -0.629640444270E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 4) ---------------------------------------
eigenvalue-minimisations : 4536
total energy-change (2. order) : 0.1873725E-03 (-0.1169361E-03)
number of electron 378.9999851 magnetization
augmentation part 18.6788162 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2751
2.1200 0.9708 0.7346
free energy = -0.629695568298E+03 energy without entropy= -0.629640254968E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 5) ---------------------------------------
eigenvalue-minimisations : 4440
total energy-change (2. order) :-0.9098501E-05 (-0.2951787E-04)
number of electron 378.9999851 magnetization
augmentation part 18.6790528 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2122
2.2695 0.8724 0.8535 0.8535
free energy = -0.629695577396E+03 energy without entropy= -0.629640264855E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 6) ---------------------------------------
eigenvalue-minimisations : 4224
total energy-change (2. order) : 0.5208167E-05 (-0.7854166E-05)
number of electron 378.9999851 magnetization
augmentation part 18.6790528 magnetization
free energy = -0.629695572188E+03 energy without entropy= -0.629640260269E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.7185 2 -84.8786 3 -86.7213 4 -86.0888 5 -86.4792
6 -86.3588 7 -86.3996 8 -86.2683 9 -86.5242 10 -86.6844
11 -86.9999 12 -86.3951 13 -86.5533 14 -85.8499 15 -86.6522
16 -86.5182 17 -86.1858 18 -86.7659 19 -86.0161 20 -86.7227
21 -85.8446 22 -87.0497 23 -86.6435 24 -86.5847 25 -86.2959
26 -73.0673 27 -73.2024 28 -72.8382 29 -72.7320 30 -72.5946
31 -72.4438 32 -72.9143 33 -72.7476 34 -73.0948 35 -72.8777
36 -72.5996 37 -72.5276 38 -72.5516 39 -72.9867 40 -72.5310
41 -72.7821 42 -72.1424 43 -72.6497 44 -72.5572 45 -72.5597
46 -72.6156 47 -73.0328 48 -73.1727 49 -72.1914 50 -72.7246
51 -72.9018 52 -72.6673 53 -72.5447 54 -72.7233 55 -73.0225
56 -73.0026 57 -49.9404 58 -50.2376 59 -49.9857 60 -49.9623
61 -50.7087 62 -49.8872 63 -50.2068 64 -64.8804 65 -65.0683
66 -64.7905 67 -64.7270 68 -64.8163 69 -65.3415 70 -64.6449
71 -64.7522 72 -29.9664 73 -35.7206 74 -36.0888 75 -35.7363
76 -35.6929 77 -36.1048 78 -35.6060 79 -34.4318 80 -34.5314
81 -34.0864 82 -34.4034 83 -34.0619 84 -34.4236 85 -34.3766
86 -34.3310 87 -34.4751 88 -34.3111 89 -34.2658 90 -33.7333
91 -34.1838 92 -34.1916 93 -35.4270 94 -35.4304
E-fermi : 4.2682 XC(G=0): -9.0508 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2795 2.00000
2 -18.0298 2.00000
3 -17.8550 2.00000
4 -17.7386 2.00000
5 -17.6396 2.00000
6 -17.6300 2.00000
7 -17.5478 2.00000
8 -17.4388 2.00000
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10 -17.2285 2.00000
11 -17.1674 2.00000
12 -17.1252 2.00000
13 -17.0888 2.00000
14 -16.8911 2.00000
15 -16.8529 2.00000
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18 -16.7519 2.00000
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21 -16.6329 2.00000
22 -16.5358 2.00000
23 -16.5097 2.00000
24 -16.3976 2.00000
25 -16.3933 2.00000
26 -16.3592 2.00000
27 -16.2802 2.00000
28 -16.2400 2.00000
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33 -13.5169 2.00000
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35 -13.0370 2.00000
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56 -6.2032 2.00000
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58 -5.9640 2.00000
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60 -5.6362 2.00000
61 -5.4476 2.00000
62 -5.3611 2.00000
63 -5.2869 2.00000
64 -5.1042 2.00000
65 -4.9141 2.00000
66 -4.8489 2.00000
67 -4.7945 2.00000
68 -4.6583 2.00000
69 -4.5944 2.00000
70 -4.5478 2.00000
71 -4.4408 2.00000
72 -4.4115 2.00000
73 -4.3307 2.00000
74 -4.2823 2.00000
75 -4.1776 2.00000
76 -4.0923 2.00000
77 -4.0354 2.00000
78 -3.9704 2.00000
79 -3.9021 2.00000
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81 -3.7786 2.00000
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92 -3.1223 2.00000
93 -3.0816 2.00000
94 -3.0125 2.00000
95 -2.9239 2.00000
96 -2.8544 2.00000
97 -2.8075 2.00000
98 -2.7665 2.00000
99 -2.7059 2.00000
100 -2.6645 2.00000
101 -2.6274 2.00000
102 -2.5632 2.00000
103 -2.5070 2.00000
104 -2.4257 2.00000
105 -2.3333 2.00000
106 -2.2487 2.00000
107 -2.2442 2.00000
108 -2.1683 2.00000
109 -2.0888 2.00000
110 -2.0837 2.00000
111 -1.9881 2.00000
112 -1.8934 2.00000
113 -1.8769 2.00000
114 -1.8238 2.00000
115 -1.7788 2.00000
116 -1.7027 2.00000
117 -1.6865 2.00000
118 -1.6292 2.00000
119 -1.5747 2.00000
120 -1.5477 2.00000
121 -1.5190 2.00000
122 -1.4234 2.00000
123 -1.3954 2.00000
124 -1.3556 2.00000
125 -1.3088 2.00000
126 -1.2570 2.00000
127 -1.2325 2.00000
128 -1.1614 2.00000
129 -1.0829 2.00000
130 -1.0756 2.00000
131 -1.0499 2.00000
132 -0.9881 2.00000
133 -0.9789 2.00000
134 -0.9037 2.00000
135 -0.8745 2.00000
136 -0.8168 2.00000
137 -0.7974 2.00000
138 -0.7632 2.00000
139 -0.7197 2.00000
140 -0.6485 2.00000
141 -0.6312 2.00000
142 -0.5569 2.00000
143 -0.5186 2.00000
144 -0.5048 2.00000
145 -0.4787 2.00000
146 -0.4649 2.00000
147 -0.4294 2.00000
148 -0.3936 2.00000
149 -0.3829 2.00000
150 -0.3084 2.00000
151 -0.2953 2.00000
152 -0.2338 2.00000
153 -0.1382 2.00000
154 -0.1135 2.00000
155 -0.0754 2.00000
156 -0.0729 2.00000
157 -0.0205 2.00000
158 -0.0075 2.00000
159 0.0445 2.00000
160 0.1362 2.00000
161 0.1724 2.00000
162 0.2085 2.00000
163 0.2910 2.00000
164 0.2966 2.00000
165 0.3622 2.00000
166 0.4453 2.00000
167 0.4689 2.00000
168 0.4826 2.00000
169 0.5213 2.00000
170 0.6101 2.00000
171 0.6721 2.00000
172 0.7340 2.00000
173 0.7446 2.00000
174 0.8038 2.00000
175 0.8781 2.00000
176 0.9312 2.00000
177 1.0747 2.00000
178 1.1517 2.00000
179 1.2468 2.00000
180 1.3570 2.00000
181 1.5434 2.00000
182 1.6070 2.00000
183 1.7271 2.00000
184 1.7648 2.00000
185 1.8911 2.00000
186 2.3252 2.00000
187 2.6863 2.00000
188 2.9022 2.00000
189 3.4652 2.00000
190 4.2750 0.94259
191 5.5093 -0.00000
192 5.9646 -0.00000
193 6.1320 -0.00000
194 6.6368 -0.00000
195 6.8359 -0.00000
196 6.9642 -0.00000
197 7.0981 -0.00000
198 7.2087 -0.00000
199 7.4365 -0.00000
200 7.5653 -0.00000
201 7.9350 -0.00000
202 8.0272 -0.00000
203 8.0785 -0.00000
204 8.1270 -0.00000
205 8.2786 -0.00000
206 8.2937 -0.00000
207 8.3515 -0.00000
208 8.4938 -0.00000
209 8.5358 -0.00000
210 8.6267 -0.00000
211 8.7186 -0.00000
212 8.7744 -0.00000
213 8.8103 -0.00000
214 8.9058 -0.00000
215 8.9273 -0.00000
216 9.0173 -0.00000
217 9.0678 -0.00000
218 9.1502 -0.00000
219 9.1713 -0.00000
220 9.2462 -0.00000
221 9.3019 -0.00000
222 9.3578 -0.00000
223 9.4674 -0.00000
224 9.5502 -0.00000
225 9.5686 -0.00000
226 9.6444 0.00000
227 9.6887 0.00000
228 9.7638 0.00000
229 9.8473 0.00000
230 9.9145 0.00000
231 9.9506 0.00000
232 10.0396 0.00000
233 10.0832 0.00000
234 10.1284 0.00000
235 10.1982 0.00000
236 10.2697 0.00000
237 10.3737 0.00000
238 10.3999 0.00000
239 10.4389 0.00000
240 10.5032 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2719 2.00000
2 -18.0261 2.00000
3 -17.8762 2.00000
4 -17.7738 2.00000
5 -17.6370 2.00000
6 -17.5931 2.00000
7 -17.5359 2.00000
8 -17.4280 2.00000
9 -17.3755 2.00000
10 -17.2512 2.00000
11 -17.1772 2.00000
12 -17.1364 2.00000
13 -17.0512 2.00000
14 -16.8979 2.00000
15 -16.8546 2.00000
16 -16.8383 2.00000
17 -16.8284 2.00000
18 -16.7546 2.00000
19 -16.7083 2.00000
20 -16.6670 2.00000
21 -16.5866 2.00000
22 -16.5628 2.00000
23 -16.5273 2.00000
24 -16.4230 2.00000
25 -16.4030 2.00000
26 -16.3319 2.00000
27 -16.2728 2.00000
28 -16.2376 2.00000
29 -16.2235 2.00000
30 -16.1680 2.00000
31 -15.8352 2.00000
32 -14.0283 2.00000
33 -13.5166 2.00000
34 -13.3322 2.00000
35 -13.0395 2.00000
36 -12.9673 2.00000
37 -12.8989 2.00000
38 -12.7478 2.00000
39 -12.6271 2.00000
40 -10.0666 2.00000
41 -9.9431 2.00000
42 -9.6043 2.00000
43 -9.4858 2.00000
44 -9.2723 2.00000
45 -9.1988 2.00000
46 -8.4276 2.00000
47 -7.5942 2.00000
48 -7.1746 2.00000
49 -7.1083 2.00000
50 -6.9485 2.00000
51 -6.7314 2.00000
52 -6.6935 2.00000
53 -6.6238 2.00000
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55 -6.3512 2.00000
56 -6.2727 2.00000
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60 -5.6419 2.00000
61 -5.4826 2.00000
62 -5.3541 2.00000
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68 -4.6894 2.00000
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71 -4.4614 2.00000
72 -4.3637 2.00000
73 -4.2762 2.00000
74 -4.2238 2.00000
75 -4.1691 2.00000
76 -4.0853 2.00000
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100 -2.6015 2.00000
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104 -2.4101 2.00000
105 -2.3816 2.00000
106 -2.3444 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.801 26.233 0.009 0.018 -0.006 0.017 0.034 -0.012
26.233 36.608 0.013 0.025 -0.009 0.024 0.047 -0.016
0.009 0.013 4.231 -0.001 0.000 7.888 -0.001 0.000
0.018 0.025 -0.001 4.225 0.001 -0.001 7.875 0.002
-0.006 -0.009 0.000 0.001 4.230 0.000 0.002 7.886
0.017 0.024 7.888 -0.001 0.000 14.715 -0.002 -0.000
0.034 0.047 -0.001 7.875 0.002 -0.002 14.692 0.003
-0.012 -0.016 0.000 0.002 7.886 -0.000 0.003 14.712
total augmentation occupancy for first ion, spin component: 1
9.849 -5.064 0.220 3.259 -0.411 -0.104 -1.193 0.179
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0.220 -0.240 3.738 1.209 2.125 -1.163 -0.421 -0.791
3.259 -2.365 1.209 4.772 -0.291 -0.431 -1.352 0.064
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-1.193 0.761 -0.421 -1.352 0.060 0.146 0.421 -0.010
0.179 -0.136 -0.791 0.064 -1.535 0.293 -0.010 0.513
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4257.44061 -4034.22956 -3574.25850 475.64472 -320.77107 233.41774
Hartree 2613.27705 2616.55862 2911.85317 57.34162 -233.34180 73.68628
E(xc) -1642.54381 -1641.65824 -1642.03073 0.51033 -0.29142 0.64084
Local -3636.00496 -3792.16492 -4550.93280 -490.47294 552.17565 -284.37720
n-local -106.39440 -102.60564 -96.12066 14.81456 0.13770 -2.50122
augment 91.41121 88.60344 86.17949 -3.71960 -0.53533 -0.79627
Kinetic 6466.44009 6393.89953 6390.18916 -63.60034 0.64682 -27.35544
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 6.1222321 5.7808918 2.2567950 -9.4816413 -1.9794343 -7.2852708
in kB 9.3527483 8.8312931 3.4476372 -14.4848160 -3.0239217 -11.1294873
external PRESSURE = 7.2105595 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.233E+02 0.211E+01 0.610E+02 -.213E+02 -.511E+01 -.654E+02 -.206E+01 0.277E+01 0.438E+01 0.221E-02 -.105E-02 0.179E-02
0.308E+02 0.529E+02 -.960E+02 -.352E+02 -.569E+02 0.992E+02 0.443E+01 0.400E+01 -.319E+01 -.343E-02 -.474E-03 0.689E-03
0.494E+02 -.695E+02 -.336E+02 -.546E+02 0.689E+02 0.345E+02 0.531E+01 0.523E+00 -.106E+01 0.212E-02 -.368E-03 0.381E-02
0.284E+02 0.543E+02 -.752E+02 -.304E+02 -.563E+02 0.845E+02 0.206E+01 0.196E+01 -.934E+01 0.114E-02 -.313E-03 -.905E-04
-.246E+02 0.126E+02 0.145E+02 0.247E+02 -.697E+01 -.167E+02 -.238E+00 -.570E+01 0.209E+01 -.550E-03 0.115E-02 0.248E-02
-.180E+02 -.134E+02 -.556E+02 0.238E+02 0.141E+02 0.626E+02 -.585E+01 -.719E+00 -.705E+01 -.400E-03 -.113E-02 0.556E-05
0.157E+02 0.597E+01 -.198E+01 -.186E+02 -.945E+01 0.366E+01 0.276E+01 0.345E+01 -.174E+01 0.181E-02 0.700E-03 -.386E-02
0.179E+02 -.167E+02 -.838E+01 -.230E+02 0.152E+02 0.131E+02 0.505E+01 0.156E+01 -.480E+01 -.854E-04 -.822E-03 0.474E-04
0.316E+00 0.574E+02 -.251E+02 0.691E+01 -.606E+02 0.261E+02 -.714E+01 0.316E+01 -.110E+01 0.112E-02 -.406E-03 0.227E-02
-.189E+02 -.295E+02 0.483E+02 0.220E+02 0.253E+02 -.496E+02 -.316E+01 0.424E+01 0.127E+01 -.153E-02 -.314E-03 -.346E-02
0.608E+02 0.377E+02 -.136E+02 -.621E+02 -.370E+02 0.108E+02 0.125E+01 -.740E+00 0.258E+01 0.210E-02 0.652E-03 0.283E-03
0.574E+02 -.457E+02 -.564E+00 -.588E+02 0.500E+02 0.397E+01 0.128E+01 -.418E+01 -.352E+01 0.298E-02 -.139E-02 0.217E-02
-.148E+02 0.442E+02 0.656E+01 0.119E+02 -.447E+02 -.921E+01 0.267E+01 0.462E+00 0.269E+01 -.173E-02 -.687E-03 0.136E-02
-.425E+01 -.557E+02 0.334E+02 0.273E+01 0.589E+02 -.313E+02 0.157E+01 -.311E+01 -.202E+01 -.177E-02 -.513E-03 -.310E-02
-.662E+02 -.498E+02 -.391E+02 0.632E+02 0.506E+02 0.398E+02 0.295E+01 -.767E+00 -.570E+00 -.574E-03 0.193E-03 -.528E-03
-.582E+01 0.554E+02 -.335E+02 0.245E+01 -.568E+02 0.356E+02 0.340E+01 0.134E+01 -.208E+01 -.114E-02 0.274E-03 0.266E-02
0.188E+02 -.105E+03 -.542E+02 -.185E+02 0.108E+03 0.538E+02 -.231E+00 -.292E+01 0.402E+00 -.295E-02 -.274E-03 -.980E-03
0.582E+01 -.348E+02 0.356E+02 -.270E+01 0.339E+02 -.335E+02 -.319E+01 0.880E+00 -.206E+01 -.607E-04 -.719E-04 -.192E-03
0.102E+03 -.982E+02 -.109E+02 -.103E+03 0.102E+03 0.113E+02 0.143E+01 -.352E+01 -.293E+00 0.120E-02 0.816E-03 0.575E-03
-.214E+02 0.865E+01 -.241E+02 0.257E+02 -.385E+01 0.225E+02 -.432E+01 -.472E+01 0.159E+01 0.348E-03 0.314E-03 -.190E-02
-.313E+02 -.677E+01 -.146E+02 0.278E+02 0.794E+01 0.185E+02 0.351E+01 -.107E+01 -.386E+01 -.176E-02 0.692E-03 -.141E-02
0.526E+02 0.129E+02 0.331E+02 -.512E+02 -.137E+02 -.333E+02 -.146E+01 0.798E+00 0.294E+00 0.225E-02 0.638E-03 -.896E-03
-.723E+02 -.899E+01 -.265E+02 0.697E+02 0.107E+02 0.255E+02 0.259E+01 -.170E+01 0.980E+00 -.139E-02 -.216E-03 0.226E-03
-.511E+02 0.689E+02 0.654E+02 0.543E+02 -.671E+02 -.692E+02 -.335E+01 -.172E+01 0.383E+01 -.188E-02 -.610E-03 -.105E-02
-.294E+02 -.717E+02 -.726E+02 0.296E+02 0.696E+02 0.760E+02 -.141E+00 0.204E+01 -.342E+01 -.276E-02 -.228E-03 0.902E-03
0.475E+02 0.513E+02 0.301E+01 -.493E+02 -.492E+02 0.318E+01 0.190E+01 -.183E+01 -.592E+01 -.123E-01 -.127E-01 0.576E-02
0.107E+03 -.102E+03 0.418E+02 -.128E+03 0.109E+03 -.500E+02 0.209E+02 -.754E+01 0.825E+01 0.175E-01 -.115E-01 -.104E-01
-.346E+02 -.739E+02 0.177E+02 0.492E+02 0.782E+02 -.235E+02 -.145E+02 -.432E+01 0.582E+01 0.670E-02 0.243E-02 0.804E-02
0.115E+02 0.516E+02 0.653E+02 -.150E+01 -.704E+02 -.759E+02 -.998E+01 0.189E+02 0.106E+02 0.619E-02 0.469E-02 0.531E-02
0.290E+01 0.735E+02 -.452E+02 0.148E+02 -.983E+02 0.493E+02 -.177E+02 0.247E+02 -.411E+01 -.478E-02 0.119E-02 0.900E-02
0.423E+01 -.560E+02 0.938E+02 0.186E+02 0.448E+02 -.116E+03 -.227E+02 0.113E+02 0.224E+02 -.357E-02 -.113E-01 0.322E-02
0.735E+02 -.669E+02 0.291E+02 -.993E+02 0.682E+02 -.401E+02 0.257E+02 -.150E+01 0.109E+02 0.403E-02 0.610E-02 0.165E-02
-.475E+00 0.959E+02 0.250E+02 0.849E+01 -.115E+03 -.156E+02 -.796E+01 0.186E+02 -.946E+01 0.122E-02 0.214E-02 0.114E-01
-.693E+01 0.641E+02 -.950E+00 0.139E+02 -.735E+02 -.194E+02 -.708E+01 0.939E+01 0.204E+02 0.164E-02 -.249E-02 -.766E-02
0.154E+03 0.122E+03 -.749E+02 -.179E+03 -.127E+03 0.890E+02 0.248E+02 0.549E+01 -.139E+02 0.399E-02 -.301E-02 -.202E-02
0.550E+02 -.142E+02 -.430E+02 -.785E+02 0.230E+02 0.473E+02 0.234E+02 -.879E+01 -.429E+01 0.617E-03 -.340E-02 0.842E-02
-.435E+02 -.528E+01 0.604E+02 0.355E+02 0.966E+01 -.729E+02 0.804E+01 -.454E+01 0.124E+02 0.111E-01 0.155E-02 -.402E-02
-.797E+02 -.119E+03 -.885E+02 0.921E+02 0.137E+03 0.106E+03 -.125E+02 -.178E+02 -.173E+02 0.111E-02 -.186E-02 0.405E-02
-.178E+02 -.143E+02 0.124E+03 0.199E+02 0.113E+02 -.149E+03 -.205E+01 0.309E+01 0.246E+02 0.176E-03 -.414E-03 -.529E-03
-.107E+03 0.657E+02 -.536E+02 0.121E+03 -.786E+02 0.582E+02 -.149E+02 0.129E+02 -.459E+01 -.542E-02 -.648E-02 -.503E-03
-.519E+02 0.326E+02 0.611E+02 0.653E+02 -.420E+02 -.856E+02 -.134E+02 0.929E+01 0.245E+02 -.357E-02 0.798E-02 0.485E-02
0.875E+02 -.195E+02 -.777E+01 -.106E+03 0.375E+02 -.507E+01 0.191E+02 -.180E+02 0.129E+02 -.728E-02 0.464E-02 -.306E-02
-.808E+02 0.363E+01 0.586E+01 0.863E+02 0.535E+01 -.144E+02 -.556E+01 -.906E+01 0.856E+01 0.363E-02 -.478E-02 -.619E-02
-.530E+02 0.327E+02 0.151E+03 0.669E+02 -.481E+02 -.174E+03 -.138E+02 0.155E+02 0.231E+02 -.155E-02 0.494E-02 -.335E-02
0.112E+02 -.123E+03 -.129E+03 -.179E+02 0.134E+03 0.149E+03 0.678E+01 -.110E+02 -.201E+02 -.125E-01 0.433E-02 0.662E-02
-.288E+02 0.528E+02 0.601E+02 0.276E+02 -.507E+02 -.625E+02 0.139E+01 -.212E+01 0.228E+01 -.322E-02 -.358E-02 0.248E-03
0.127E+03 0.640E+02 -.828E+01 -.148E+03 -.718E+02 0.122E+02 0.203E+02 0.775E+01 -.399E+01 -.486E-02 -.473E-03 -.241E-02
0.644E+02 0.121E+03 -.111E+03 -.675E+02 -.138E+03 0.131E+03 0.317E+01 0.163E+02 -.201E+02 0.312E-02 -.225E-03 -.221E-02
-.900E+02 0.688E+02 0.540E+02 0.103E+03 -.908E+02 -.559E+02 -.129E+02 0.220E+02 0.186E+01 0.121E-03 0.985E-03 -.642E-03
0.106E+03 0.448E+02 0.121E+03 -.114E+03 -.389E+02 -.144E+03 0.756E+01 -.591E+01 0.228E+02 -.359E-03 0.229E-02 -.436E-02
-.298E+02 -.514E+02 -.664E+02 0.350E+02 0.526E+02 0.877E+02 -.514E+01 -.120E+01 -.213E+02 -.100E-01 0.117E-02 0.225E-02
-.153E+03 -.146E+02 -.820E+01 0.174E+03 0.150E+02 0.718E+01 -.211E+02 -.420E+00 0.987E+00 -.618E-03 0.594E-02 -.710E-02
-.557E+02 0.406E+02 0.152E+02 0.722E+02 -.614E+02 -.182E+02 -.164E+02 0.209E+02 0.294E+01 -.192E-02 -.491E-03 0.353E-02
0.149E+02 0.616E+02 0.363E+02 -.292E+02 -.664E+02 -.277E+02 0.144E+02 0.485E+01 -.865E+01 -.283E-02 -.849E-02 -.314E-02
-.377E+02 -.942E+01 -.599E+02 0.578E+02 0.598E+01 0.752E+02 -.201E+02 0.352E+01 -.154E+02 0.927E-02 -.249E-02 -.645E-02
-.453E+02 0.461E+02 -.649E+02 0.487E+02 -.650E+02 0.671E+02 -.336E+01 0.189E+02 -.211E+01 -.887E-02 -.222E-02 0.426E-02
-.449E+01 0.292E+02 -.642E+01 0.112E+01 -.294E+02 0.939E+01 0.339E+01 0.258E+00 -.303E+01 -.180E-02 -.395E-03 0.177E-02
0.963E+01 -.271E+02 0.240E+02 -.148E+02 0.243E+02 -.269E+02 0.525E+01 0.279E+01 0.297E+01 -.100E-02 -.190E-02 -.261E-02
0.656E+02 -.644E+02 -.412E+02 -.661E+02 0.634E+02 0.415E+02 0.342E+00 0.110E+01 -.312E+00 0.709E-02 0.255E-02 0.714E-02
0.301E+01 0.246E+02 -.294E+01 -.491E+00 -.252E+02 0.163E+01 -.256E+01 0.605E+00 0.130E+01 -.385E-02 0.371E-02 -.124E-02
0.428E+02 -.422E+02 0.782E+02 -.410E+02 0.428E+02 -.824E+02 -.178E+01 -.716E+00 0.418E+01 0.181E-02 -.120E-02 -.496E-02
-.328E+02 -.344E+02 -.153E+01 0.337E+02 0.332E+02 -.564E+00 -.940E+00 0.121E+01 0.211E+01 -.128E-02 -.132E-02 -.352E-02
-.221E+02 0.554E+02 0.247E+02 0.206E+02 -.527E+02 -.244E+02 0.157E+01 -.267E+01 -.410E+00 -.421E-03 -.348E-02 0.219E-02
-.142E+02 0.506E+02 -.772E+01 0.107E+02 -.596E+02 0.954E+01 0.348E+01 0.892E+01 -.179E+01 -.603E-02 -.170E-02 0.970E-03
0.532E+02 0.576E+02 -.818E+00 -.556E+02 -.532E+02 0.539E+01 0.235E+01 -.428E+01 -.448E+01 0.418E-02 -.231E-02 -.254E-02
0.263E+02 -.669E+02 0.123E+03 -.218E+02 0.808E+02 -.130E+03 -.443E+01 -.139E+02 0.749E+01 0.518E-03 -.471E-02 -.698E-02
-.119E+03 -.919E+00 -.763E+02 0.119E+03 0.110E+02 0.931E+02 -.223E+00 -.102E+02 -.167E+02 -.156E-02 0.578E-02 0.152E-02
-.209E+02 -.110E+02 -.420E+02 0.221E+02 0.126E+02 0.375E+02 -.116E+01 -.175E+01 0.454E+01 -.510E-02 0.522E-02 -.340E-02
-.731E+02 -.800E+02 -.547E+02 0.728E+02 0.756E+02 0.634E+02 0.201E+00 0.451E+01 -.871E+01 -.357E-02 -.360E-02 0.418E-02
0.236E+02 -.101E+02 0.183E+02 -.199E+02 0.654E+01 -.172E+02 -.346E+01 0.353E+01 -.108E+01 -.621E-02 0.356E-02 0.792E-03
-.295E+01 -.474E+02 -.690E+02 0.199E+02 0.347E+02 0.777E+02 -.170E+02 0.128E+02 -.871E+01 0.424E-02 -.214E-02 -.864E-02
0.771E+01 -.412E+02 0.210E+01 -.762E+01 0.437E+02 -.293E+01 -.111E+00 -.264E+01 0.760E+00 0.155E-02 -.402E-03 -.406E-02
-.275E+02 -.361E+02 0.499E+01 0.302E+02 0.423E+02 -.601E+01 -.276E+01 -.612E+01 0.102E+01 -.845E-03 0.338E-03 0.587E-03
0.185E+02 0.620E+02 0.324E+02 -.184E+02 -.680E+02 -.364E+02 -.820E-01 0.592E+01 0.394E+01 0.608E-03 0.317E-03 -.494E-03
-.632E+02 0.248E+02 0.186E+02 0.691E+02 -.266E+02 -.215E+02 -.597E+01 0.184E+01 0.303E+01 0.517E-03 0.331E-03 -.381E-03
0.130E+02 0.125E+02 -.482E+02 -.154E+02 -.143E+02 0.544E+02 0.246E+01 0.175E+01 -.635E+01 0.259E-04 0.481E-03 -.816E-03
-.138E+02 -.608E+02 0.343E+02 0.139E+02 0.655E+02 -.391E+02 -.131E+00 -.483E+01 0.488E+01 -.664E-03 0.191E-04 0.459E-03
0.405E+02 -.343E+02 0.982E+01 -.452E+02 0.397E+02 -.918E+01 0.469E+01 -.532E+01 -.602E+00 -.278E-03 -.309E-03 -.313E-03
-.870E+01 0.213E+02 0.390E+02 0.945E+01 -.230E+02 -.440E+02 -.719E+00 0.173E+01 0.495E+01 -.422E-03 0.186E-03 0.285E-03
0.449E+01 -.418E+02 -.216E+02 -.389E+01 0.452E+02 0.255E+02 -.560E+00 -.340E+01 -.386E+01 -.477E-03 0.176E-03 -.485E-03
0.186E+02 -.212E+02 0.239E+02 -.211E+02 0.244E+02 -.277E+02 0.239E+01 -.322E+01 0.384E+01 0.399E-03 0.812E-03 0.475E-03
0.308E+02 -.983E+01 0.170E+02 -.351E+02 0.126E+02 -.190E+02 0.434E+01 -.272E+01 0.194E+01 -.266E-03 -.115E-04 0.198E-03
0.728E+01 -.286E+02 0.771E+01 -.541E+01 0.342E+02 -.727E+01 -.193E+01 -.547E+01 -.452E+00 0.223E-03 -.631E-03 -.988E-03
-.150E+02 -.753E+01 -.366E+02 0.170E+02 0.834E+01 0.416E+02 -.202E+01 -.853E+00 -.499E+01 -.237E-03 0.141E-03 0.173E-03
-.371E+02 0.212E+02 -.111E+02 0.415E+02 -.232E+02 0.133E+02 -.442E+01 0.207E+01 -.220E+01 -.392E-03 -.258E-03 0.265E-03
-.294E+02 -.193E+02 -.101E+02 0.337E+02 0.223E+02 0.113E+02 -.437E+01 -.307E+01 -.120E+01 -.350E-03 0.179E-03 0.702E-03
-.379E+02 0.164E+02 0.901E+01 0.428E+02 -.181E+02 -.934E+01 -.484E+01 0.171E+01 0.263E+00 -.531E-03 -.115E-03 -.337E-03
0.228E+02 -.143E+02 -.402E+02 -.253E+02 0.152E+02 0.451E+02 0.258E+01 -.935E+00 -.483E+01 0.591E-03 0.430E-03 0.151E-02
0.118E+02 0.331E+02 -.188E+02 -.136E+02 -.375E+02 0.216E+02 0.182E+01 0.443E+01 -.276E+01 -.104E-02 0.248E-03 0.410E-03
0.465E+02 -.127E+02 0.366E+02 -.509E+02 0.129E+02 -.395E+02 0.438E+01 -.206E+00 0.287E+01 0.992E-03 -.210E-03 -.148E-03
-.124E+00 -.456E+02 0.163E+02 -.210E+01 0.504E+02 -.180E+02 0.226E+01 -.481E+01 0.166E+01 -.454E-03 0.362E-03 -.838E-03
0.151E+02 0.376E+02 0.273E+02 -.172E+02 -.412E+02 -.306E+02 0.210E+01 0.365E+01 0.331E+01 -.481E-03 -.253E-04 0.101E-02
0.232E+02 -.555E+02 -.485E+02 -.248E+02 0.606E+02 0.527E+02 0.168E+01 -.513E+01 -.437E+01 0.574E-03 0.106E-03 -.770E-03
0.288E+02 0.293E+02 0.534E+02 -.309E+02 -.331E+02 -.573E+02 0.206E+01 0.382E+01 0.396E+01 0.273E-03 0.555E-04 -.474E-03
-----------------------------------------------------------------------------------------------
0.468E+02 -.106E+03 -.202E+02 0.341E-12 0.149E-12 -.178E-12 -.467E+02 0.106E+03 0.201E+02 -.317E-01 -.287E-01 -.299E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.20088 6.48951 8.45935 -0.072084 -0.236137 -0.060423
7.97933 5.53023 8.27574 0.005207 0.073338 0.024389
3.69216 4.48666 -0.02122 0.046563 -0.052503 -0.134491
2.05361 8.23773 2.61638 0.009787 -0.041163 -0.076147
6.86274 8.37742 0.31873 -0.141914 -0.056033 -0.045742
6.30599 5.48047 6.72035 -0.073232 0.024297 -0.035435
2.17735 1.25527 5.13190 -0.147283 -0.023657 -0.066644
5.31264 4.62776 2.71796 -0.041255 0.059362 -0.084814
5.42172 1.08269 9.44891 0.091069 -0.007825 -0.068777
0.15656 4.88604 5.44822 -0.066755 0.039668 0.048302
4.41904 0.08907 6.91251 -0.015672 -0.050346 -0.180731
2.24205 2.49447 9.85139 -0.152855 0.062310 -0.114855
9.99469 1.16545 8.94568 -0.170810 0.017012 0.037536
8.61428 8.83792 4.21146 0.046073 0.090026 0.019916
5.97345 1.72067 2.16041 -0.054548 0.050277 0.095066
9.92965 7.03604 0.65093 0.028926 -0.128567 0.004788
8.78145 3.49766 7.46282 0.023115 -0.006358 -0.075290
6.18697 2.53616 7.03223 -0.067533 -0.026087 0.063425
1.33247 2.02537 2.34065 -0.073483 -0.063371 0.158412
5.85734 8.20020 5.43251 -0.031235 0.078687 -0.004335
0.23999 9.53855 6.50678 -0.005849 0.097149 0.059492
4.98162 9.01886 2.64259 -0.054154 -0.013872 0.120289
0.26082 6.96989 7.73973 -0.008492 -0.018240 -0.033353
8.31828 5.87406 3.17745 -0.083585 0.018875 0.053783
9.19246 1.22225 1.79660 0.151350 -0.138056 0.041592
5.93336 7.40999 9.52271 0.065198 0.230682 0.275903
3.91617 5.73004 9.08595 -0.056317 -0.049164 0.102712
4.85358 4.65333 1.11049 0.117580 -0.029363 -0.011261
2.03230 1.04598 3.50182 0.006814 0.115946 -0.012233
2.28290 1.58935 1.05461 -0.020130 -0.071842 0.066047
3.71239 3.01865 9.27624 0.198025 0.080676 -0.061981
5.59017 3.99672 6.59798 -0.070249 -0.156991 -0.011641
6.08945 8.23130 1.76058 0.052742 -0.069786 -0.068398
6.24281 6.61124 5.51959 -0.069303 0.009130 -0.031251
4.20439 0.42964 8.50133 -0.019578 0.017790 0.150315
5.09247 1.61385 0.78546 -0.056565 0.020238 0.013672
8.26889 7.48380 3.40424 0.014237 -0.162299 -0.035372
6.15906 2.32636 8.64749 -0.080892 0.055615 -0.065673
5.41591 1.27922 6.34586 0.040140 0.141146 -0.001587
0.44451 6.57354 9.34123 -0.015248 -0.015294 -0.006330
1.41410 1.59370 8.76858 0.058065 -0.047951 0.059791
8.78161 6.92529 7.57871 0.040698 -0.003859 0.033401
1.02672 7.90353 1.34557 -0.074914 -0.081180 -0.017569
7.74849 2.50284 6.58616 -0.014183 0.054535 0.028912
9.21306 2.60027 8.77584 0.029361 0.030386 0.140775
6.80569 5.30929 2.88275 0.164764 -0.029047 -0.087580
4.84497 8.37082 4.14963 0.011169 -0.067493 -0.081591
5.03073 8.69711 6.80253 0.079310 -0.043068 -0.024664
9.84923 8.57466 5.27417 -0.040041 0.019948 -0.064870
3.49547 8.86173 1.95943 0.044095 -0.025127 -0.011320
5.63521 0.32822 2.94324 0.008663 0.068858 -0.047809
0.79903 5.91402 6.57574 0.039444 -0.055479 -0.044410
10.00320 3.55712 6.36984 0.106549 0.027800 -0.010615
8.96199 5.24597 4.58085 0.079921 0.062084 -0.007054
2.87131 2.73669 5.38241 0.013647 0.078476 -0.066865
9.66708 0.61495 0.31403 0.024567 0.083286 0.033470
6.73165 9.97365 9.58774 0.022861 -0.004987 -0.051210
9.28912 0.04102 3.18154 0.039835 -0.012437 0.008158
1.88236 4.22854 0.24156 -0.080541 0.091023 0.024273
9.24765 10.07552 7.82348 -0.047078 -0.039573 -0.011725
3.97697 5.55344 3.64220 0.037164 -0.137346 0.001518
7.22124 9.36777 5.26023 -0.036337 0.013036 0.012633
9.42946 5.56579 1.71377 0.069938 0.045403 -0.091006
8.56577 8.07808 0.39878 0.037433 -0.005439 0.026900
3.17816 0.02861 5.76257 -0.086054 0.055849 0.094643
1.37170 4.42446 4.35006 0.026014 0.041637 0.035861
1.19558 8.41303 7.41672 -0.046465 -0.065302 0.039008
5.38332 2.97428 3.15593 0.012410 -0.136211 0.128680
7.65207 1.99229 1.68064 -0.111972 0.100613 0.021008
0.69956 0.92049 5.88235 0.265375 0.005970 -0.042052
3.70241 5.03894 4.99312 -0.026615 0.108541 0.044041
2.64040 4.02739 4.95080 -0.019450 -0.119216 -0.072541
8.98022 9.01041 0.23370 -0.009829 0.056347 0.007676
3.18550 9.33535 5.20156 0.033758 -0.070624 -0.035361
2.06403 8.12314 6.95640 -0.024467 0.034592 0.072873
5.02672 2.71770 4.08236 0.075191 0.021484 -0.161392
7.66530 2.71825 0.94736 -0.051976 -0.066349 0.059609
0.01128 1.66888 5.97170 -0.006993 0.080184 0.041435
6.87793 9.61640 8.55648 0.032673 0.025095 -0.008040
9.39653 0.78073 4.00402 0.038290 0.023264 0.030694
1.42544 4.85223 9.62516 -0.120082 0.020842 0.050476
8.37436 0.44909 7.43582 0.014206 0.053637 -0.024673
4.33983 6.57535 3.71935 -0.057860 0.065456 -0.005860
7.62348 9.53518 6.26121 0.003047 -0.039830 0.018895
0.18211 5.13819 2.15269 0.000231 0.007942 -0.009908
7.60791 0.42459 9.82550 -0.049876 -0.051293 -0.030867
0.17162 9.83074 3.10214 0.035800 0.011343 -0.067517
1.37999 4.40534 1.18814 0.070024 -0.035521 0.067930
8.89857 9.20433 8.38503 0.003951 0.036717 0.032232
3.06067 5.59428 3.01394 0.006825 -0.019447 -0.056755
6.77341 0.14880 4.92771 0.040214 -0.024716 -0.037005
8.99696 4.80782 1.04026 0.026140 -0.004751 0.045178
3.43912 5.80542 5.62277 0.017507 -0.041609 -0.090293
1.00497 3.70827 3.66992 0.047784 0.038237 0.051605
-----------------------------------------------------------------------------------
total drift: -0.006429 -0.002188 -0.058504
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.6955721880 eV
energy without entropy= -629.6402602693 energy(sigma->0) = -629.67713488
d Force = 0.1773991E-02[-0.754E-04, 0.362E-02] d Energy = 0.1799971E-02-0.260E-04
d Force = 0.1257481E+01[ 0.128E+01, 0.124E+01] d Ewald = 0.1257484E+01-0.342E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.1836322E-01 (-0.2453586E+01)
number of electron 378.9999896 magnetization
augmentation part 18.6762439 magnetization
free energy = -0.629677214179E+03 energy without entropy= -0.629621874432E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 2) ---------------------------------------
eigenvalue-minimisations : 4464
total energy-change (2. order) :-0.4787402E-01 (-0.5385867E-01)
number of electron 378.9999895 magnetization
augmentation part 18.6808038 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8409
0.8409
free energy = -0.629725088204E+03 energy without entropy= -0.629669755644E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 3) ---------------------------------------
eigenvalue-minimisations : 4624
total energy-change (2. order) : 0.3037864E-02 (-0.9020752E-03)
number of electron 378.9999895 magnetization
augmentation part 18.6779719 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4757
1.0161 1.9352
free energy = -0.629722050340E+03 energy without entropy= -0.629666717625E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 4) ---------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) : 0.1384080E-02 (-0.9110461E-03)
number of electron 378.9999895 magnetization
augmentation part 18.6742561 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2805
2.1175 0.9589 0.7652
free energy = -0.629720666260E+03 energy without entropy= -0.629665328921E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 5) ---------------------------------------
eigenvalue-minimisations : 4408
total energy-change (2. order) :-0.5865098E-04 (-0.2156456E-03)
number of electron 378.9999895 magnetization
augmentation part 18.6750614 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2497
2.3139 0.8768 0.9040 0.9040
free energy = -0.629720724911E+03 energy without entropy= -0.629665389432E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 6) ---------------------------------------
eigenvalue-minimisations : 4424
total energy-change (2. order) : 0.3300208E-04 (-0.6691390E-04)
number of electron 378.9999895 magnetization
augmentation part 18.6755684 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2646
2.2811 1.0697 1.0697 0.9512 0.9512
free energy = -0.629720691909E+03 energy without entropy= -0.629665358242E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 7) ---------------------------------------
eigenvalue-minimisations : 4376
total energy-change (2. order) : 0.1030622E-04 (-0.7790939E-05)
number of electron 378.9999895 magnetization
augmentation part 18.6758919 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3323
2.5697 1.6015 1.1641 0.8119 0.9234 0.9234
free energy = -0.629720681603E+03 energy without entropy= -0.629665347653E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 8) ---------------------------------------
eigenvalue-minimisations : 3088
total energy-change (2. order) :-0.1110882E-05 (-0.1890176E-05)
number of electron 378.9999895 magnetization
augmentation part 18.6758919 magnetization
free energy = -0.629720682714E+03 energy without entropy= -0.629665348787E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.7406 2 -84.8947 3 -86.7171 4 -86.0958 5 -86.4563
6 -86.3624 7 -86.3975 8 -86.2687 9 -86.5236 10 -86.6836
11 -87.0213 12 -86.3831 13 -86.5643 14 -85.8658 15 -86.6266
16 -86.4990 17 -86.2109 18 -86.7593 19 -86.0129 20 -86.7403
21 -85.8603 22 -87.0601 23 -86.6440 24 -86.5692 25 -86.2966
26 -73.0510 27 -73.2279 28 -72.8344 29 -72.7304 30 -72.5757
31 -72.4188 32 -72.9200 33 -72.7374 34 -73.1091 35 -72.8577
36 -72.5795 37 -72.5201 38 -72.5651 39 -73.0006 40 -72.5131
41 -72.7667 42 -72.1615 43 -72.6227 44 -72.5552 45 -72.5709
46 -72.6259 47 -73.0542 48 -73.1898 49 -72.2083 50 -72.7242
51 -72.8934 52 -72.6738 53 -72.5700 54 -72.7243 55 -73.0135
56 -73.0133 57 -49.9432 58 -50.2489 59 -49.9720 60 -49.9762
61 -50.7107 62 -49.9107 63 -50.1918 64 -64.8594 65 -65.0852
66 -64.7853 67 -64.7190 68 -64.8166 69 -65.3156 70 -64.6624
71 -64.7543 72 -29.9579 73 -35.6851 74 -36.0928 75 -35.7348
76 -35.7359 77 -36.0987 78 -35.5941 79 -34.4430 80 -34.5525
81 -34.0450 82 -34.4252 83 -34.0483 84 -34.4391 85 -34.3655
86 -34.3460 87 -34.4930 88 -34.2769 89 -34.2854 90 -33.7497
91 -34.2100 92 -34.1863 93 -35.4525 94 -35.4271
E-fermi : 4.2704 XC(G=0): -9.0508 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2835 2.00000
2 -18.0344 2.00000
3 -17.8547 2.00000
4 -17.7462 2.00000
5 -17.6398 2.00000
6 -17.6322 2.00000
7 -17.5482 2.00000
8 -17.4357 2.00000
9 -17.3709 2.00000
10 -17.2312 2.00000
11 -17.1646 2.00000
12 -17.1189 2.00000
13 -17.0877 2.00000
14 -16.8912 2.00000
15 -16.8609 2.00000
16 -16.8289 2.00000
17 -16.8192 2.00000
18 -16.7596 2.00000
19 -16.7223 2.00000
20 -16.6571 2.00000
21 -16.6204 2.00000
22 -16.5362 2.00000
23 -16.4976 2.00000
24 -16.3889 2.00000
25 -16.3843 2.00000
26 -16.3557 2.00000
27 -16.2821 2.00000
28 -16.2368 2.00000
29 -16.2250 2.00000
30 -16.1611 2.00000
31 -15.8428 2.00000
32 -14.0353 2.00000
33 -13.5311 2.00000
34 -13.3099 2.00000
35 -13.0004 2.00000
36 -12.9613 2.00000
37 -12.8937 2.00000
38 -12.7592 2.00000
39 -12.6333 2.00000
40 -10.0827 2.00000
41 -9.9543 2.00000
42 -9.5905 2.00000
43 -9.5074 2.00000
44 -9.2818 2.00000
45 -9.1616 2.00000
46 -8.4503 2.00000
47 -7.6405 2.00000
48 -7.2206 2.00000
49 -7.0218 2.00000
50 -6.9565 2.00000
51 -6.7736 2.00000
52 -6.6506 2.00000
53 -6.5931 2.00000
54 -6.5571 2.00000
55 -6.3849 2.00000
56 -6.2031 2.00000
57 -6.1478 2.00000
58 -5.9593 2.00000
59 -5.7849 2.00000
60 -5.6415 2.00000
61 -5.4528 2.00000
62 -5.3591 2.00000
63 -5.2933 2.00000
64 -5.1063 2.00000
65 -4.9113 2.00000
66 -4.8431 2.00000
67 -4.7899 2.00000
68 -4.6611 2.00000
69 -4.5920 2.00000
70 -4.5480 2.00000
71 -4.4461 2.00000
72 -4.4137 2.00000
73 -4.3320 2.00000
74 -4.2794 2.00000
75 -4.1783 2.00000
76 -4.0964 2.00000
77 -4.0308 2.00000
78 -3.9731 2.00000
79 -3.8987 2.00000
80 -3.8207 2.00000
81 -3.7669 2.00000
82 -3.7002 2.00000
83 -3.6284 2.00000
84 -3.5731 2.00000
85 -3.5370 2.00000
86 -3.5045 2.00000
87 -3.3928 2.00000
88 -3.3707 2.00000
89 -3.3001 2.00000
90 -3.2193 2.00000
91 -3.1805 2.00000
92 -3.1186 2.00000
93 -3.0859 2.00000
94 -3.0119 2.00000
95 -2.9272 2.00000
96 -2.8564 2.00000
97 -2.8073 2.00000
98 -2.7687 2.00000
99 -2.7141 2.00000
100 -2.6685 2.00000
101 -2.6315 2.00000
102 -2.5665 2.00000
103 -2.5083 2.00000
104 -2.4320 2.00000
105 -2.3348 2.00000
106 -2.2494 2.00000
107 -2.2481 2.00000
108 -2.1638 2.00000
109 -2.0931 2.00000
110 -2.0812 2.00000
111 -1.9954 2.00000
112 -1.8959 2.00000
113 -1.8765 2.00000
114 -1.8221 2.00000
115 -1.7816 2.00000
116 -1.7002 2.00000
117 -1.6906 2.00000
118 -1.6273 2.00000
119 -1.5821 2.00000
120 -1.5513 2.00000
121 -1.5172 2.00000
122 -1.4193 2.00000
123 -1.4002 2.00000
124 -1.3527 2.00000
125 -1.3094 2.00000
126 -1.2573 2.00000
127 -1.2353 2.00000
128 -1.1656 2.00000
129 -1.0819 2.00000
130 -1.0770 2.00000
131 -1.0488 2.00000
132 -0.9936 2.00000
133 -0.9768 2.00000
134 -0.9075 2.00000
135 -0.8728 2.00000
136 -0.8225 2.00000
137 -0.7949 2.00000
138 -0.7617 2.00000
139 -0.7211 2.00000
140 -0.6502 2.00000
141 -0.6313 2.00000
142 -0.5530 2.00000
143 -0.5188 2.00000
144 -0.5047 2.00000
145 -0.4742 2.00000
146 -0.4686 2.00000
147 -0.4386 2.00000
148 -0.3926 2.00000
149 -0.3764 2.00000
150 -0.3111 2.00000
151 -0.2867 2.00000
152 -0.2363 2.00000
153 -0.1354 2.00000
154 -0.1121 2.00000
155 -0.0784 2.00000
156 -0.0687 2.00000
157 -0.0216 2.00000
158 -0.0082 2.00000
159 0.0478 2.00000
160 0.1313 2.00000
161 0.1767 2.00000
162 0.2092 2.00000
163 0.2913 2.00000
164 0.2938 2.00000
165 0.3612 2.00000
166 0.4441 2.00000
167 0.4717 2.00000
168 0.4852 2.00000
169 0.5228 2.00000
170 0.6084 2.00000
171 0.6698 2.00000
172 0.7300 2.00000
173 0.7508 2.00000
174 0.7989 2.00000
175 0.8832 2.00000
176 0.9421 2.00000
177 1.0631 2.00000
178 1.1461 2.00000
179 1.2511 2.00000
180 1.3501 2.00000
181 1.5547 2.00000
182 1.6143 2.00000
183 1.7332 2.00000
184 1.7697 2.00000
185 1.8760 2.00000
186 2.3178 2.00000
187 2.6874 2.00000
188 2.8883 2.00000
189 3.4537 2.00000
190 4.2772 0.94249
191 5.5057 -0.00000
192 5.9480 -0.00000
193 6.1378 -0.00000
194 6.6220 -0.00000
195 6.8343 -0.00000
196 6.9455 -0.00000
197 7.0831 -0.00000
198 7.2119 -0.00000
199 7.4335 -0.00000
200 7.5673 -0.00000
201 7.9332 -0.00000
202 8.0278 -0.00000
203 8.0805 -0.00000
204 8.1313 -0.00000
205 8.2743 -0.00000
206 8.2933 -0.00000
207 8.3563 -0.00000
208 8.4922 -0.00000
209 8.5463 -0.00000
210 8.6246 -0.00000
211 8.7157 -0.00000
212 8.7849 -0.00000
213 8.8125 -0.00000
214 8.9031 -0.00000
215 8.9279 -0.00000
216 9.0276 -0.00000
217 9.0727 -0.00000
218 9.1434 -0.00000
219 9.1654 -0.00000
220 9.2409 -0.00000
221 9.3023 -0.00000
222 9.3545 -0.00000
223 9.4640 -0.00000
224 9.5527 -0.00000
225 9.5665 -0.00000
226 9.6392 0.00000
227 9.6889 0.00000
228 9.7712 0.00000
229 9.8376 0.00000
230 9.9108 0.00000
231 9.9447 0.00000
232 10.0333 0.00000
233 10.0829 0.00000
234 10.1354 0.00000
235 10.2025 0.00000
236 10.2744 0.00000
237 10.3732 0.00000
238 10.4020 0.00000
239 10.4443 0.00000
240 10.5079 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2764 2.00000
2 -18.0310 2.00000
3 -17.8715 2.00000
4 -17.7818 2.00000
5 -17.6412 2.00000
6 -17.5968 2.00000
7 -17.5352 2.00000
8 -17.4265 2.00000
9 -17.3655 2.00000
10 -17.2532 2.00000
11 -17.1731 2.00000
12 -17.1337 2.00000
13 -17.0499 2.00000
14 -16.8960 2.00000
15 -16.8598 2.00000
16 -16.8359 2.00000
17 -16.8309 2.00000
18 -16.7611 2.00000
19 -16.7083 2.00000
20 -16.6572 2.00000
21 -16.5676 2.00000
22 -16.5628 2.00000
23 -16.5252 2.00000
24 -16.4198 2.00000
25 -16.3888 2.00000
26 -16.3273 2.00000
27 -16.2756 2.00000
28 -16.2317 2.00000
29 -16.2252 2.00000
30 -16.1625 2.00000
31 -15.8438 2.00000
32 -14.0333 2.00000
33 -13.5307 2.00000
34 -13.3108 2.00000
35 -13.0027 2.00000
36 -12.9633 2.00000
37 -12.8947 2.00000
38 -12.7576 2.00000
39 -12.6327 2.00000
40 -10.0851 2.00000
41 -9.9577 2.00000
42 -9.5876 2.00000
43 -9.4978 2.00000
44 -9.2642 2.00000
45 -9.1964 2.00000
46 -8.4360 2.00000
47 -7.5978 2.00000
48 -7.1758 2.00000
49 -7.1085 2.00000
50 -6.9532 2.00000
51 -6.7278 2.00000
52 -6.6887 2.00000
53 -6.6230 2.00000
54 -6.4968 2.00000
55 -6.3511 2.00000
56 -6.2780 2.00000
57 -6.1564 2.00000
58 -5.9268 2.00000
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60 -5.6453 2.00000
61 -5.4875 2.00000
62 -5.3591 2.00000
63 -5.2200 2.00000
64 -5.1134 2.00000
65 -4.9393 2.00000
66 -4.9138 2.00000
67 -4.7715 2.00000
68 -4.6903 2.00000
69 -4.6094 2.00000
70 -4.4985 2.00000
71 -4.4599 2.00000
72 -4.3663 2.00000
73 -4.2747 2.00000
74 -4.2232 2.00000
75 -4.1673 2.00000
76 -4.0900 2.00000
77 -4.0162 2.00000
78 -3.9518 2.00000
79 -3.9185 2.00000
80 -3.7979 2.00000
81 -3.7499 2.00000
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83 -3.6569 2.00000
84 -3.5543 2.00000
85 -3.5461 2.00000
86 -3.4537 2.00000
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88 -3.3704 2.00000
89 -3.3310 2.00000
90 -3.2980 2.00000
91 -3.1972 2.00000
92 -3.1295 2.00000
93 -3.0549 2.00000
94 -3.0252 2.00000
95 -2.9224 2.00000
96 -2.9088 2.00000
97 -2.8650 2.00000
98 -2.7102 2.00000
99 -2.6625 2.00000
100 -2.6015 2.00000
101 -2.5754 2.00000
102 -2.5413 2.00000
103 -2.4636 2.00000
104 -2.4105 2.00000
105 -2.3841 2.00000
106 -2.3445 2.00000
107 -2.2582 2.00000
108 -2.1665 2.00000
109 -2.1524 2.00000
110 -2.0248 2.00000
111 -1.9654 2.00000
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114 -1.8092 2.00000
115 -1.7682 2.00000
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120 -1.5892 2.00000
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130 -1.0889 2.00000
131 -1.0451 2.00000
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158 0.0206 2.00000
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160 0.1275 2.00000
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227 9.7003 0.00000
228 9.7782 0.00000
229 9.8617 0.00000
230 9.9239 0.00000
231 9.9747 0.00000
232 10.0304 0.00000
233 10.0768 0.00000
234 10.1357 0.00000
235 10.2243 0.00000
236 10.2633 0.00000
237 10.3121 0.00000
238 10.3583 0.00000
239 10.4163 0.00000
240 10.4897 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.803 26.236 0.009 0.018 -0.006 0.016 0.033 -0.011
26.236 36.612 0.012 0.025 -0.008 0.023 0.047 -0.016
0.009 0.012 4.231 -0.001 -0.000 7.888 -0.001 -0.000
0.018 0.025 -0.001 4.225 0.001 -0.001 7.876 0.001
-0.006 -0.008 -0.000 0.001 4.230 -0.000 0.001 7.886
0.016 0.023 7.888 -0.001 -0.000 14.715 -0.002 -0.000
0.033 0.047 -0.001 7.876 0.001 -0.002 14.692 0.002
-0.011 -0.016 -0.000 0.001 7.886 -0.000 0.002 14.712
total augmentation occupancy for first ion, spin component: 1
9.760 -5.008 0.125 3.178 -0.496 -0.068 -1.162 0.215
-5.008 2.945 -0.179 -2.319 0.396 0.078 0.743 -0.157
0.125 -0.179 3.711 1.191 2.078 -1.152 -0.416 -0.773
3.178 -2.319 1.191 4.765 -0.330 -0.426 -1.349 0.078
-0.496 0.396 2.078 -0.330 4.695 -0.773 0.075 -1.510
-0.068 0.078 -1.152 -0.426 -0.773 0.375 0.144 0.287
-1.162 0.743 -0.416 -1.349 0.075 0.144 0.420 -0.015
0.215 -0.157 -0.773 0.078 -1.510 0.287 -0.015 0.504
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4276.46146 -4028.94769 -3564.39578 478.75779 -325.68096 227.42560
Hartree 2601.25934 2619.98858 2916.63137 59.58994 -234.77451 71.20755
E(xc) -1642.48132 -1641.60005 -1641.97987 0.51015 -0.29010 0.64455
Local -3605.69397 -3800.71592 -4565.02815 -495.90881 557.89623 -276.38719
n-local -106.78219 -102.55291 -95.94381 14.81249 0.02322 -2.76011
augment 91.42694 88.59066 86.13529 -3.71577 -0.50655 -0.75948
Kinetic 6466.89035 6393.35835 6389.54935 -63.52302 0.99820 -26.79698
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 5.5353567 5.4986867 2.3460683 -9.4772310 -2.3344777 -7.4260647
in kB 8.4561966 8.4001770 3.5840175 -14.4780784 -3.5663108 -11.3445739
external PRESSURE = 6.8134637 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.212E+02 -.173E+00 0.599E+02 -.194E+02 -.285E+01 -.645E+02 -.177E+01 0.297E+01 0.481E+01 0.152E-02 0.719E-03 -.212E-02
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-----------------------------------------------------------------------------------------------
0.433E+02 -.107E+03 -.219E+02 0.000E+00 0.156E-12 -.199E-12 -.433E+02 0.107E+03 0.218E+02 0.366E-02 -.731E-03 0.125E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.21077 6.48330 8.45548 0.020581 -0.051576 0.184168
7.97495 5.54026 8.27078 0.003402 0.004182 0.001974
3.70188 4.48618 -0.02726 0.005821 -0.233707 0.017368
2.04885 8.23536 2.60863 -0.011298 -0.048760 -0.168673
6.85735 8.37793 0.32087 -0.003803 -0.084306 0.028718
6.30008 5.48327 6.71520 0.006626 -0.034094 -0.107164
2.17879 1.25527 5.13733 -0.033491 0.087412 -0.068187
5.31503 4.63016 2.71707 0.013984 0.011159 -0.056911
5.42323 1.08144 9.44931 -0.005233 0.007562 0.039633
0.15938 4.88379 5.44801 -0.017946 0.051669 0.019739
4.42109 0.08723 6.91126 0.022725 -0.006034 -0.048483
2.23714 2.49737 9.85719 -0.061376 0.125793 -0.014148
9.98458 1.17164 8.94941 -0.016871 0.034748 0.009939
8.61769 8.83528 4.21171 -0.004529 -0.021193 -0.070277
5.96463 1.72271 2.16649 0.047140 0.004218 -0.015905
9.92277 7.02626 0.64735 0.077399 -0.031902 -0.047068
8.78327 3.50259 7.46453 -0.038837 -0.000661 0.013985
6.18486 2.53653 7.03454 0.061574 0.039786 0.037522
1.32293 2.02503 2.34938 -0.023805 -0.070271 0.106209
5.85507 8.19776 5.42787 -0.033727 0.080300 -0.043110
0.23673 9.54373 6.50849 0.071356 0.054732 0.073127
4.97570 9.01940 2.64374 0.008867 0.020277 0.017317
0.25700 6.97102 7.73419 0.059670 0.014006 0.019603
8.32090 5.86786 3.17873 0.058784 -0.006961 -0.001734
9.19171 1.21893 1.79865 -0.013614 -0.060735 0.040598
5.92470 7.40754 9.53932 -0.122572 0.029692 0.013231
3.92614 5.71546 9.07198 -0.026309 0.033403 0.040584
4.86216 4.65587 1.11128 0.044304 -0.040834 -0.174541
2.03546 1.05418 3.50936 -0.023980 0.076947 -0.083307
2.27266 1.58828 1.06280 -0.022307 0.023271 -0.026443
3.71076 3.01186 9.27541 0.174239 0.113998 0.005708
5.59028 3.99593 6.60181 -0.119804 -0.078689 -0.030982
6.09390 8.23229 1.76799 -0.030392 0.015007 0.010115
6.24342 6.60928 5.51050 -0.081241 0.034181 -0.041631
4.20448 0.42718 8.50369 0.007883 -0.014248 0.026319
5.08964 1.61076 0.78938 -0.054491 -0.000028 -0.125650
8.28478 7.47580 3.40077 0.013487 0.022366 0.055803
6.15714 2.32546 8.64698 -0.055773 0.051197 0.015589
5.41681 1.28333 6.34715 -0.045437 -0.025444 -0.038986
0.43802 6.56560 9.33533 -0.042367 -0.018477 -0.043257
1.40828 1.60272 8.77492 -0.105328 -0.124863 0.001301
8.77816 6.93317 7.57424 0.028612 -0.004392 0.013597
1.02693 7.89455 1.33209 -0.042510 -0.065805 0.070961
7.74817 2.51070 6.58574 -0.016796 0.053948 0.068213
9.20397 2.60758 8.78740 0.007463 0.070996 0.045243
6.81168 5.30759 2.88240 0.021095 -0.090287 -0.085665
4.83656 8.36814 4.14783 0.026291 -0.058204 -0.019761
5.03401 8.69398 6.79958 0.050512 0.014223 0.001765
9.85090 8.57549 5.27566 -0.023926 0.055239 -0.021680
3.49173 8.86310 1.95243 0.064369 -0.046665 0.033293
5.62454 0.33216 2.94768 -0.021881 -0.053095 -0.005460
0.80084 5.91949 6.56895 0.010887 -0.046654 -0.034599
10.00902 3.55980 6.37684 0.095466 -0.005810 0.023138
8.96467 5.23833 4.58206 0.042757 0.066619 -0.030904
2.87972 2.73812 5.38183 0.000917 -0.021690 -0.043188
9.66175 0.61486 0.31501 0.021758 0.071007 0.021943
6.73016 9.96974 9.58625 -0.008871 0.053094 -0.059968
9.29214 0.03580 3.17931 0.031199 -0.033127 0.023615
1.89002 4.23704 0.24840 -0.038538 0.090498 0.049284
9.24254 10.08305 7.82115 -0.012465 -0.011116 0.009236
3.97801 5.55228 3.63661 0.071550 -0.026992 0.020206
7.21988 9.36455 5.25574 0.009820 -0.030670 0.016839
9.43271 5.55891 1.71154 0.020499 0.030398 -0.016541
8.56291 8.07489 0.39625 0.025957 0.042129 0.016037
3.17726 0.02653 5.76683 -0.087882 0.013414 0.048255
1.37342 4.41871 4.34990 0.051474 0.068017 0.060746
1.19239 8.41834 7.42255 -0.138816 -0.060937 0.034622
5.37525 2.97493 3.15760 0.063383 0.022167 0.005890
7.64509 1.99023 1.68535 0.010834 -0.009666 0.095303
0.70269 0.92507 5.88460 0.082916 0.048054 0.022708
3.70300 5.04204 4.98977 0.025173 0.057110 -0.048007
2.64550 4.02456 4.94627 -0.048246 -0.053296 -0.027938
8.98021 9.00740 0.22901 -0.033358 -0.014670 0.023974
3.18893 9.33621 5.19930 0.032247 -0.033586 -0.008041
2.06454 8.13315 6.96837 0.003548 0.027574 0.056964
5.02769 2.72361 4.08409 0.009350 -0.021626 -0.000230
7.66255 2.71548 0.95417 -0.063728 -0.012526 0.009655
0.01173 1.67538 5.97119 0.078125 -0.003178 0.030652
6.87473 9.61365 8.55461 0.032289 0.013881 -0.009089
9.40432 0.77647 3.99953 0.042091 0.026114 0.055537
1.43073 4.87459 9.64135 -0.113848 -0.046129 0.122239
8.37112 0.45603 7.43210 -0.027196 0.067172 -0.041345
4.33314 6.58031 3.70613 -0.075562 -0.028157 0.015199
7.62297 9.52617 6.25825 -0.012197 -0.036980 0.004254
0.18977 5.14389 2.15240 0.009064 -0.002349 -0.011418
7.60496 0.42144 9.82288 -0.015967 -0.043645 -0.016519
0.17326 9.82203 3.09542 0.040508 0.013457 -0.066767
1.40815 4.40615 1.21006 0.084317 -0.027903 -0.011997
8.89512 9.21403 8.38476 -0.016479 0.002030 0.042571
3.06540 5.58820 3.00492 -0.036259 -0.039742 -0.066288
6.77810 0.14760 4.92430 0.020534 0.004128 -0.041897
9.00823 4.79320 1.04312 0.019216 -0.021792 0.036335
3.43202 5.81075 5.60907 -0.026245 0.027485 -0.015682
1.00881 3.70205 3.66934 0.023236 0.028814 0.032618
-----------------------------------------------------------------------------------
total drift: 0.026608 -0.030237 -0.054432
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.7206827137 eV
energy without entropy= -629.6653487870 energy(sigma->0) = -629.70223807
d Force = 0.2498355E-01[ 0.119E-01, 0.381E-01] d Energy = 0.2511053E-01-0.127E-03
d Force = 0.3876104E+01[ 0.398E+01, 0.377E+01] d Ewald = 0.3876401E+01-0.297E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.025111 1 .order -0.024984 -0.038098 -0.011869
(g-gl).g = 0.691E-01 g.g = 0.699E-01 gl.gl = 0.670E-01
g(Force) = 0.699E-01 g(Stress)= 0.000E+00 ortho =-0.362E-03
gamma = 1.03247
trial = 0.54768
opt step = 0.78560 (harmonic = 0.79551) maximal distance =0.04038235
next E = -629.723271 (d E = -0.02770)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.5577131E-02 (-0.4629700E+00)
number of electron 378.9999934 magnetization
augmentation part 18.6744228 magnetization
free energy = -0.629715104472E+03 energy without entropy= -0.629659758282E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 2) ---------------------------------------
eigenvalue-minimisations : 4464
total energy-change (2. order) :-0.8968170E-02 (-0.1008810E-01)
number of electron 378.9999934 magnetization
augmentation part 18.6753658 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8433
0.8433
free energy = -0.629724072642E+03 energy without entropy= -0.629668729795E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 3) ---------------------------------------
eigenvalue-minimisations : 4624
total energy-change (2. order) : 0.5745520E-03 (-0.1683006E-03)
number of electron 378.9999934 magnetization
augmentation part 18.6748053 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4786
1.0175 1.9398
free energy = -0.629723498090E+03 energy without entropy= -0.629668155061E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 4) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.2619744E-03 (-0.1704077E-03)
number of electron 378.9999934 magnetization
augmentation part 18.6737914 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2804
2.1179 0.9631 0.7602
free energy = -0.629723236115E+03 energy without entropy= -0.629667891106E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 5) ---------------------------------------
eigenvalue-minimisations : 4400
total energy-change (2. order) :-0.1174697E-04 (-0.4064597E-04)
number of electron 378.9999934 magnetization
augmentation part 18.6740151 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2459
2.3082 0.8779 0.8987 0.8987
free energy = -0.629723247862E+03 energy without entropy= -0.629667903665E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 6) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) : 0.6372447E-05 (-0.1258957E-04)
number of electron 378.9999934 magnetization
augmentation part 18.6741783 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2636
2.2787 1.0722 1.0722 0.9474 0.9474
free energy = -0.629723241490E+03 energy without entropy= -0.629667898053E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 7) ---------------------------------------
eigenvalue-minimisations : 2552
total energy-change (2. order) : 0.1918699E-05 (-0.1372237E-05)
number of electron 378.9999934 magnetization
augmentation part 18.6741783 magnetization
free energy = -0.629723239571E+03 energy without entropy= -0.629667896038E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.7500 2 -84.9023 3 -86.7154 4 -86.0988 5 -86.4461
6 -86.3640 7 -86.3968 8 -86.2685 9 -86.5233 10 -86.6837
11 -87.0309 12 -86.3780 13 -86.5694 14 -85.8729 15 -86.6151
16 -86.4908 17 -86.2223 18 -86.7566 19 -86.0114 20 -86.7480
21 -85.8675 22 -87.0644 23 -86.6449 24 -86.5626 25 -86.2969
26 -73.0432 27 -73.2383 28 -72.8324 29 -72.7291 30 -72.5681
31 -72.4081 32 -72.9217 33 -72.7324 34 -73.1149 35 -72.8494
36 -72.5704 37 -72.5163 38 -72.5707 39 -73.0065 40 -72.5056
41 -72.7604 42 -72.1692 43 -72.6107 44 -72.5545 45 -72.5760
46 -72.6297 47 -73.0632 48 -73.1970 49 -72.2158 50 -72.7239
51 -72.8890 52 -72.6766 53 -72.5810 54 -72.7245 55 -73.0093
56 -73.0179 57 -49.9442 58 -50.2538 59 -49.9675 60 -49.9825
61 -50.7108 62 -49.9220 63 -50.1844 64 -64.8505 65 -65.0926
66 -64.7832 67 -64.7159 68 -64.8155 69 -65.3047 70 -64.6701
71 -64.7558 72 -29.9544 73 -35.6699 74 -36.0947 75 -35.7347
76 -35.7541 77 -36.0960 78 -35.5894 79 -34.4474 80 -34.5620
81 -34.0268 82 -34.4347 83 -34.0420 84 -34.4463 85 -34.3597
86 -34.3525 87 -34.5004 88 -34.2605 89 -34.2947 90 -33.7565
91 -34.2218 92 -34.1834 93 -35.4636 94 -35.4254
E-fermi : 4.2715 XC(G=0): -9.0508 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2854 2.00000
2 -18.0366 2.00000
3 -17.8552 2.00000
4 -17.7495 2.00000
5 -17.6407 2.00000
6 -17.6323 2.00000
7 -17.5484 2.00000
8 -17.4343 2.00000
9 -17.3674 2.00000
10 -17.2322 2.00000
11 -17.1634 2.00000
12 -17.1160 2.00000
13 -17.0872 2.00000
14 -16.8914 2.00000
15 -16.8639 2.00000
16 -16.8269 2.00000
17 -16.8201 2.00000
18 -16.7627 2.00000
19 -16.7209 2.00000
20 -16.6537 2.00000
21 -16.6148 2.00000
22 -16.5358 2.00000
23 -16.4925 2.00000
24 -16.3862 2.00000
25 -16.3792 2.00000
26 -16.3528 2.00000
27 -16.2826 2.00000
28 -16.2361 2.00000
29 -16.2235 2.00000
30 -16.1588 2.00000
31 -15.8457 2.00000
32 -14.0374 2.00000
33 -13.5375 2.00000
34 -13.3008 2.00000
35 -12.9849 2.00000
36 -12.9593 2.00000
37 -12.8924 2.00000
38 -12.7623 2.00000
39 -12.6357 2.00000
40 -10.0908 2.00000
41 -9.9608 2.00000
42 -9.5819 2.00000
43 -9.5134 2.00000
44 -9.2833 2.00000
45 -9.1553 2.00000
46 -8.4536 2.00000
47 -7.6407 2.00000
48 -7.2224 2.00000
49 -7.0213 2.00000
50 -6.9592 2.00000
51 -6.7734 2.00000
52 -6.6490 2.00000
53 -6.5910 2.00000
54 -6.5572 2.00000
55 -6.3846 2.00000
56 -6.2034 2.00000
57 -6.1441 2.00000
58 -5.9571 2.00000
59 -5.7842 2.00000
60 -5.6437 2.00000
61 -5.4550 2.00000
62 -5.3579 2.00000
63 -5.2960 2.00000
64 -5.1071 2.00000
65 -4.9103 2.00000
66 -4.8404 2.00000
67 -4.7882 2.00000
68 -4.6623 2.00000
69 -4.5910 2.00000
70 -4.5478 2.00000
71 -4.4481 2.00000
72 -4.4146 2.00000
73 -4.3322 2.00000
74 -4.2784 2.00000
75 -4.1784 2.00000
76 -4.0982 2.00000
77 -4.0291 2.00000
78 -3.9743 2.00000
79 -3.8972 2.00000
80 -3.8201 2.00000
81 -3.7608 2.00000
82 -3.6993 2.00000
83 -3.6238 2.00000
84 -3.5716 2.00000
85 -3.5333 2.00000
86 -3.5047 2.00000
87 -3.3928 2.00000
88 -3.3676 2.00000
89 -3.2988 2.00000
90 -3.2181 2.00000
91 -3.1779 2.00000
92 -3.1168 2.00000
93 -3.0876 2.00000
94 -3.0110 2.00000
95 -2.9286 2.00000
96 -2.8575 2.00000
97 -2.8071 2.00000
98 -2.7698 2.00000
99 -2.7173 2.00000
100 -2.6702 2.00000
101 -2.6329 2.00000
102 -2.5679 2.00000
103 -2.5086 2.00000
104 -2.4347 2.00000
105 -2.3353 2.00000
106 -2.2513 2.00000
107 -2.2481 2.00000
108 -2.1618 2.00000
109 -2.0949 2.00000
110 -2.0799 2.00000
111 -1.9985 2.00000
112 -1.8977 2.00000
113 -1.8756 2.00000
114 -1.8213 2.00000
115 -1.7826 2.00000
116 -1.6994 2.00000
117 -1.6919 2.00000
118 -1.6265 2.00000
119 -1.5854 2.00000
120 -1.5528 2.00000
121 -1.5163 2.00000
122 -1.4180 2.00000
123 -1.4016 2.00000
124 -1.3514 2.00000
125 -1.3096 2.00000
126 -1.2572 2.00000
127 -1.2368 2.00000
128 -1.1668 2.00000
129 -1.0813 2.00000
130 -1.0775 2.00000
131 -1.0482 2.00000
132 -0.9959 2.00000
133 -0.9755 2.00000
134 -0.9091 2.00000
135 -0.8720 2.00000
136 -0.8247 2.00000
137 -0.7940 2.00000
138 -0.7606 2.00000
139 -0.7214 2.00000
140 -0.6510 2.00000
141 -0.6313 2.00000
142 -0.5516 2.00000
143 -0.5186 2.00000
144 -0.5052 2.00000
145 -0.4717 2.00000
146 -0.4697 2.00000
147 -0.4420 2.00000
148 -0.3921 2.00000
149 -0.3730 2.00000
150 -0.3121 2.00000
151 -0.2829 2.00000
152 -0.2374 2.00000
153 -0.1340 2.00000
154 -0.1115 2.00000
155 -0.0796 2.00000
156 -0.0669 2.00000
157 -0.0217 2.00000
158 -0.0085 2.00000
159 0.0497 2.00000
160 0.1292 2.00000
161 0.1790 2.00000
162 0.2098 2.00000
163 0.2896 2.00000
164 0.2943 2.00000
165 0.3606 2.00000
166 0.4420 2.00000
167 0.4736 2.00000
168 0.4869 2.00000
169 0.5241 2.00000
170 0.6082 2.00000
171 0.6688 2.00000
172 0.7285 2.00000
173 0.7524 2.00000
174 0.7983 2.00000
175 0.8856 2.00000
176 0.9465 2.00000
177 1.0592 2.00000
178 1.1430 2.00000
179 1.2538 2.00000
180 1.3472 2.00000
181 1.5587 2.00000
182 1.6182 2.00000
183 1.7358 2.00000
184 1.7725 2.00000
185 1.8694 2.00000
186 2.3147 2.00000
187 2.6876 2.00000
188 2.8822 2.00000
189 3.4482 2.00000
190 4.2782 0.94250
191 5.5038 -0.00000
192 5.9409 -0.00000
193 6.1401 -0.00000
194 6.6145 -0.00000
195 6.8322 -0.00000
196 6.9384 -0.00000
197 7.0768 -0.00000
198 7.2134 -0.00000
199 7.4322 -0.00000
200 7.5681 -0.00000
201 7.9320 -0.00000
202 8.0278 -0.00000
203 8.0810 -0.00000
204 8.1335 -0.00000
205 8.2722 -0.00000
206 8.2926 -0.00000
207 8.3581 -0.00000
208 8.4912 -0.00000
209 8.5506 -0.00000
210 8.6234 -0.00000
211 8.7141 -0.00000
212 8.7886 -0.00000
213 8.8138 -0.00000
214 8.9016 -0.00000
215 8.9280 -0.00000
216 9.0316 -0.00000
217 9.0740 -0.00000
218 9.1409 -0.00000
219 9.1630 -0.00000
220 9.2381 -0.00000
221 9.3030 -0.00000
222 9.3524 -0.00000
223 9.4625 -0.00000
224 9.5523 -0.00000
225 9.5668 -0.00000
226 9.6367 0.00000
227 9.6887 0.00000
228 9.7743 0.00000
229 9.8333 0.00000
230 9.9094 0.00000
231 9.9417 0.00000
232 10.0304 0.00000
233 10.0824 0.00000
234 10.1385 0.00000
235 10.2046 0.00000
236 10.2763 0.00000
237 10.3720 0.00000
238 10.4027 0.00000
239 10.4470 0.00000
240 10.5090 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2785 2.00000
2 -18.0332 2.00000
3 -17.8703 2.00000
4 -17.7851 2.00000
5 -17.6428 2.00000
6 -17.5985 2.00000
7 -17.5349 2.00000
8 -17.4261 2.00000
9 -17.3605 2.00000
10 -17.2540 2.00000
11 -17.1715 2.00000
12 -17.1321 2.00000
13 -17.0494 2.00000
14 -16.8958 2.00000
15 -16.8619 2.00000
16 -16.8350 2.00000
17 -16.8314 2.00000
18 -16.7633 2.00000
19 -16.7083 2.00000
20 -16.6521 2.00000
21 -16.5631 2.00000
22 -16.5591 2.00000
23 -16.5239 2.00000
24 -16.4182 2.00000
25 -16.3822 2.00000
26 -16.3243 2.00000
27 -16.2766 2.00000
28 -16.2293 2.00000
29 -16.2253 2.00000
30 -16.1598 2.00000
31 -15.8468 2.00000
32 -14.0354 2.00000
33 -13.5371 2.00000
34 -13.3019 2.00000
35 -12.9872 2.00000
36 -12.9611 2.00000
37 -12.8934 2.00000
38 -12.7608 2.00000
39 -12.6352 2.00000
40 -10.0932 2.00000
41 -9.9642 2.00000
42 -9.5808 2.00000
43 -9.5025 2.00000
44 -9.2645 2.00000
45 -9.1909 2.00000
46 -8.4392 2.00000
47 -7.5992 2.00000
48 -7.1762 2.00000
49 -7.1084 2.00000
50 -6.9550 2.00000
51 -6.7262 2.00000
52 -6.6864 2.00000
53 -6.6226 2.00000
54 -6.4971 2.00000
55 -6.3507 2.00000
56 -6.2805 2.00000
57 -6.1522 2.00000
58 -5.9243 2.00000
59 -5.8686 2.00000
60 -5.6465 2.00000
61 -5.4894 2.00000
62 -5.3613 2.00000
63 -5.2189 2.00000
64 -5.1142 2.00000
65 -4.9399 2.00000
66 -4.9112 2.00000
67 -4.7716 2.00000
68 -4.6906 2.00000
69 -4.6104 2.00000
70 -4.5009 2.00000
71 -4.4592 2.00000
72 -4.3672 2.00000
73 -4.2740 2.00000
74 -4.2227 2.00000
75 -4.1663 2.00000
76 -4.0921 2.00000
77 -4.0163 2.00000
78 -3.9505 2.00000
79 -3.9163 2.00000
80 -3.7994 2.00000
81 -3.7469 2.00000
82 -3.7116 2.00000
83 -3.6510 2.00000
84 -3.5543 2.00000
85 -3.5451 2.00000
86 -3.4526 2.00000
87 -3.4245 2.00000
88 -3.3709 2.00000
89 -3.3297 2.00000
90 -3.2955 2.00000
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155 -0.0612 2.00000
156 -0.0485 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.804 26.237 0.008 0.017 -0.006 0.016 0.033 -0.011
26.237 36.613 0.012 0.024 -0.008 0.022 0.046 -0.016
0.008 0.012 4.231 -0.001 -0.000 7.888 -0.001 -0.000
0.017 0.024 -0.001 4.225 0.001 -0.001 7.876 0.001
-0.006 -0.008 -0.000 0.001 4.230 -0.000 0.001 7.886
0.016 0.022 7.888 -0.001 -0.000 14.716 -0.002 -0.000
0.033 0.046 -0.001 7.876 0.001 -0.002 14.692 0.002
-0.011 -0.016 -0.000 0.001 7.886 -0.000 0.002 14.712
total augmentation occupancy for first ion, spin component: 1
9.720 -4.982 0.084 3.140 -0.531 -0.053 -1.148 0.229
-4.982 2.928 -0.153 -2.298 0.417 0.069 0.735 -0.165
0.084 -0.153 3.699 1.182 2.057 -1.147 -0.414 -0.766
3.140 -2.298 1.182 4.761 -0.347 -0.423 -1.347 0.085
-0.531 0.417 2.057 -0.347 4.668 -0.765 0.082 -1.499
-0.053 0.069 -1.147 -0.423 -0.765 0.374 0.143 0.284
-1.148 0.735 -0.414 -1.347 0.082 0.143 0.419 -0.017
0.229 -0.165 -0.766 0.085 -1.499 0.284 -0.017 0.500
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4284.63775 -4026.75958 -3560.15638 480.06635 -327.78125 224.81278
Hartree 2596.06095 2621.42208 2918.66503 60.54700 -235.35788 70.12828
E(xc) -1642.45146 -1641.57189 -1641.95494 0.51000 -0.28948 0.64618
Local -3592.63790 -3804.28680 -4571.07784 -498.20627 560.30710 -272.90166
n-local -106.93129 -102.47813 -95.83183 14.82340 -0.02872 -2.86591
augment 91.42784 88.58107 86.11109 -3.71399 -0.49415 -0.74345
Kinetic 6467.04539 6393.09686 6389.24303 -63.48532 1.15354 -26.55414
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 5.2534543 5.3812785 2.3758295 -9.4588421 -2.4908496 -7.4779184
in kB 8.0255429 8.2208160 3.6294828 -14.4499863 -3.8051954 -11.4237892
external PRESSURE = 6.6252805 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.381E+02 0.167E+02 0.913E+01 0.429E+02 -.184E+02 -.950E+01 -.482E+01 0.173E+01 0.294E+00 -.265E-03 0.191E-04 0.526E-03
0.217E+02 -.143E+02 -.404E+02 -.240E+02 0.151E+02 0.452E+02 0.238E+01 -.860E+00 -.487E+01 0.103E-03 0.144E-03 0.516E-03
0.117E+02 0.332E+02 -.189E+02 -.135E+02 -.377E+02 0.218E+02 0.181E+01 0.444E+01 -.280E+01 -.387E-03 0.737E-04 -.623E-03
0.466E+02 -.126E+02 0.367E+02 -.511E+02 0.128E+02 -.397E+02 0.438E+01 -.183E+00 0.291E+01 0.155E-03 0.339E-04 0.453E-03
-.413E+00 -.458E+02 0.161E+02 -.181E+01 0.506E+02 -.179E+02 0.223E+01 -.485E+01 0.167E+01 0.661E-04 0.317E-04 0.325E-03
0.148E+02 0.378E+02 0.270E+02 -.168E+02 -.415E+02 -.303E+02 0.206E+01 0.372E+01 0.329E+01 -.182E-03 0.263E-03 0.436E-04
0.239E+02 -.563E+02 -.480E+02 -.257E+02 0.616E+02 0.524E+02 0.178E+01 -.524E+01 -.434E+01 0.285E-03 0.130E-03 -.125E-03
0.289E+02 0.291E+02 0.531E+02 -.309E+02 -.329E+02 -.570E+02 0.204E+01 0.381E+01 0.395E+01 0.181E-03 -.821E-04 0.503E-03
-----------------------------------------------------------------------------------------------
0.419E+02 -.107E+03 -.227E+02 -.256E-12 0.107E-12 -.348E-12 -.418E+02 0.107E+03 0.226E+02 0.259E-02 -.492E-02 0.328E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.21507 6.48060 8.45380 0.061045 0.037559 0.294237
7.97305 5.54462 8.26862 0.002686 -0.021929 -0.006110
3.70611 4.48598 -0.02988 -0.013547 -0.314994 0.082911
2.04679 8.23434 2.60526 -0.018256 -0.051417 -0.205455
6.85501 8.37816 0.32180 0.055485 -0.097406 0.058870
6.29751 5.48448 6.71296 0.037767 -0.061792 -0.136490
2.17941 1.25527 5.13968 0.017858 0.135369 -0.067107
5.31607 4.63121 2.71668 0.041464 -0.010343 -0.043194
5.42388 1.08090 9.44949 -0.048676 0.015294 0.085383
0.16061 4.88281 5.44792 0.003124 0.054904 0.009877
4.42198 0.08644 6.91072 0.039081 0.013465 0.009020
2.23501 2.49863 9.85971 -0.022286 0.150209 0.036090
9.98018 1.17433 8.95103 0.043683 0.049568 0.004296
8.61918 8.83414 4.21183 -0.022226 -0.070594 -0.107674
5.96080 1.72360 2.16913 0.095852 -0.014105 -0.062075
9.91979 7.02201 0.64580 0.102004 0.005771 -0.072249
8.78406 3.50473 7.46527 -0.072187 -0.001262 0.048521
6.18395 2.53669 7.03555 0.120755 0.069110 0.023694
1.31878 2.02488 2.35317 0.001904 -0.073488 0.087538
5.85409 8.19670 5.42585 -0.031492 0.078015 -0.066237
0.23531 9.54598 6.50923 0.104169 0.037659 0.079014
4.97313 9.01963 2.64424 0.034952 0.035449 -0.027496
0.25534 6.97151 7.73179 0.091252 0.029749 0.047749
8.32203 5.86517 3.17929 0.118313 -0.023131 -0.027425
9.19139 1.21750 1.79954 -0.085404 -0.026879 0.037745
5.92095 7.40647 9.54653 -0.200865 -0.057265 -0.105070
3.93047 5.70913 9.06591 -0.014042 0.071349 0.015175
4.86588 4.65698 1.11163 0.010983 -0.046779 -0.246514
2.03684 1.05774 3.51264 -0.038258 0.058649 -0.116377
2.26821 1.58782 1.06636 -0.023186 0.065236 -0.066794
3.71005 3.00891 9.27505 0.163330 0.129354 0.035429
5.59032 3.99558 6.60348 -0.140966 -0.044536 -0.040530
6.09584 8.23273 1.77121 -0.066686 0.052106 0.043485
6.24368 6.60843 5.50655 -0.086325 0.044970 -0.046573
4.20453 0.42611 8.50471 0.019665 -0.028150 -0.027698
5.08842 1.60942 0.79108 -0.053036 -0.008042 -0.187320
8.29169 7.47233 3.39926 0.012383 0.104378 0.095654
6.15631 2.32508 8.64675 -0.045111 0.048946 0.050484
5.41721 1.28511 6.34771 -0.082803 -0.099058 -0.055675
0.43519 6.56215 9.33277 -0.052625 -0.018705 -0.060242
1.40575 1.60664 8.77768 -0.176404 -0.159122 -0.023934
8.77666 6.93660 7.57230 0.022435 -0.003421 0.004321
1.02703 7.89065 1.32623 -0.029223 -0.058743 0.110641
7.74803 2.51411 6.58555 -0.018013 0.052320 0.085529
9.20002 2.61075 8.79242 -0.000481 0.087168 0.001436
6.81428 5.30685 2.88225 -0.043150 -0.117338 -0.085258
4.83291 8.36698 4.14705 0.033723 -0.053943 0.008164
5.03544 8.69262 6.79830 0.037387 0.039965 0.013346
9.85162 8.57585 5.27630 -0.017617 0.071197 -0.002763
3.49010 8.86370 1.94939 0.073841 -0.056486 0.053744
5.61991 0.33387 2.94961 -0.033473 -0.107587 0.012584
0.80162 5.92186 6.56600 -0.001881 -0.043787 -0.031213
10.01155 3.56097 6.37988 0.090449 -0.020066 0.037464
8.96584 5.23501 4.58259 0.026020 0.068214 -0.041083
2.88338 2.73875 5.38158 -0.005466 -0.065454 -0.031541
9.65943 0.61482 0.31544 0.021242 0.065544 0.016374
6.72951 9.96804 9.58561 -0.024473 0.077228 -0.064369
9.29345 0.03353 3.17834 0.025806 -0.041520 0.030620
1.89335 4.24074 0.25137 -0.021920 0.091047 0.062826
9.24032 10.08633 7.82014 0.002317 0.005476 0.017068
3.97846 5.55178 3.63418 0.085840 0.022266 0.029093
7.21929 9.36315 5.25379 0.029302 -0.047755 0.019665
9.43413 5.55592 1.71057 0.000969 0.021967 0.013941
8.56167 8.07351 0.39515 0.021479 0.062893 0.011274
3.17687 0.02562 5.76867 -0.088413 -0.005259 0.027028
1.37417 4.41621 4.34984 0.062405 0.080058 0.072453
1.19101 8.42065 7.42508 -0.178189 -0.060254 0.030983
5.37175 2.97522 3.15833 0.086967 0.091125 -0.048237
7.64206 1.98933 1.68740 0.063478 -0.057372 0.127002
0.70405 0.92706 5.88558 0.002592 0.065186 0.050572
3.70325 5.04339 4.98831 0.046889 0.035721 -0.086638
2.64772 4.02333 4.94429 -0.059731 -0.023575 -0.007497
8.98021 9.00609 0.22697 -0.043842 -0.045708 0.031067
3.19043 9.33658 5.19832 0.031258 -0.017206 0.004048
2.06476 8.13750 6.97356 0.014699 0.024491 0.050455
5.02811 2.72618 4.08483 -0.018976 -0.040355 0.070866
7.66135 2.71427 0.95713 -0.068733 0.010728 -0.011973
0.01192 1.67821 5.97097 0.114511 -0.039091 0.026160
6.87333 9.61246 8.55380 0.032066 0.008855 -0.009720
9.40771 0.77462 3.99758 0.043420 0.027129 0.065981
1.43303 4.88431 9.64838 -0.110010 -0.077418 0.153868
8.36971 0.45905 7.43048 -0.045718 0.073012 -0.048965
4.33024 6.58247 3.70039 -0.083177 -0.069742 0.024612
7.62275 9.52226 6.25697 -0.019405 -0.035834 -0.003150
0.19310 5.14636 2.15228 0.012105 -0.006529 -0.012602
7.60367 0.42006 9.82174 -0.001468 -0.040588 -0.010452
0.17397 9.81825 3.09250 0.042408 0.014487 -0.066444
1.42038 4.40650 1.21958 0.091348 -0.025333 -0.052933
8.89362 9.21825 8.38464 -0.025376 -0.013094 0.046774
3.06745 5.58556 3.00101 -0.055014 -0.048878 -0.070403
6.78013 0.14708 4.92281 0.012357 0.015851 -0.043831
9.01313 4.78685 1.04436 0.016286 -0.028820 0.032677
3.42894 5.81306 5.60311 -0.045442 0.056304 0.015459
1.01049 3.69934 3.66909 0.012217 0.024814 0.024040
-----------------------------------------------------------------------------------
total drift: 0.053219 -0.031761 -0.039766
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.7232395713 eV
energy without entropy= -629.6678960383 energy(sigma->0) = -629.70479173
d Force = 0.2580633E-02[ 0.501E-05, 0.516E-02] d Energy = 0.2556858E-02 0.238E-04
d Force = 0.1748667E+01[ 0.177E+01, 0.173E+01] d Ewald = 0.1748696E+01-0.293E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.1857337E-01 (-0.2593597E+01)
number of electron 379.0000031 magnetization
augmentation part 18.6706993 magnetization
free energy = -0.629704668119E+03 energy without entropy= -0.629649307213E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 2) ---------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) :-0.5010554E-01 (-0.5631214E-01)
number of electron 379.0000031 magnetization
augmentation part 18.6774994 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8265
0.8265
free energy = -0.629754773656E+03 energy without entropy= -0.629699419699E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 3) ---------------------------------------
eigenvalue-minimisations : 4608
total energy-change (2. order) : 0.3177161E-02 (-0.9297972E-03)
number of electron 379.0000031 magnetization
augmentation part 18.6745291 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4863
1.0047 1.9678
free energy = -0.629751596495E+03 energy without entropy= -0.629696242127E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 4) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) : 0.1414925E-02 (-0.1002051E-02)
number of electron 379.0000031 magnetization
augmentation part 18.6705971 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2834
2.1460 0.9309 0.7733
free energy = -0.629750181570E+03 energy without entropy= -0.629694822515E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 5) ---------------------------------------
eigenvalue-minimisations : 4368
total energy-change (2. order) :-0.6335045E-04 (-0.2411781E-03)
number of electron 379.0000031 magnetization
augmentation part 18.6715158 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2318
2.3171 0.8703 0.8700 0.8700
free energy = -0.629750244921E+03 energy without entropy= -0.629694887812E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 6) ---------------------------------------
eigenvalue-minimisations : 4456
total energy-change (2. order) : 0.4499295E-04 (-0.7243945E-04)
number of electron 379.0000031 magnetization
augmentation part 18.6721261 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2571
2.2908 1.0361 1.0361 0.9613 0.9613
free energy = -0.629750199928E+03 energy without entropy= -0.629694844713E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 7) ---------------------------------------
eigenvalue-minimisations : 4336
total energy-change (2. order) : 0.1145630E-04 (-0.8243074E-05)
number of electron 379.0000031 magnetization
augmentation part 18.6724462 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3365
2.5762 1.6059 1.1615 0.8196 0.9278 0.9278
free energy = -0.629750188471E+03 energy without entropy= -0.629694833091E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 8) ---------------------------------------
eigenvalue-minimisations : 3008
total energy-change (2. order) :-0.5138099E-06 (-0.2086568E-05)
number of electron 379.0000031 magnetization
augmentation part 18.6724462 magnetization
free energy = -0.629750188985E+03 energy without entropy= -0.629694833692E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.7053 2 -84.9018 3 -86.6943 4 -86.0964 5 -86.4610
6 -86.3497 7 -86.3978 8 -86.2707 9 -86.5061 10 -86.6845
11 -87.0166 12 -86.4135 13 -86.5589 14 -85.8621 15 -86.6370
16 -86.5072 17 -86.2339 18 -86.7531 19 -86.0063 20 -86.7318
21 -85.8739 22 -87.0628 23 -86.6457 24 -86.5831 25 -86.2980
26 -73.0490 27 -73.1908 28 -72.8287 29 -72.7505 30 -72.5572
31 -72.4254 32 -72.9121 33 -72.7406 34 -73.0981 35 -72.8117
36 -72.5809 37 -72.5285 38 -72.5703 39 -72.9923 40 -72.5234
41 -72.7494 42 -72.1660 43 -72.6299 44 -72.5825 45 -72.5772
46 -72.6450 47 -73.0670 48 -73.1782 49 -72.1909 50 -72.7240
51 -72.8986 52 -72.6777 53 -72.5792 54 -72.7500 55 -73.0224
56 -73.0180 57 -49.9423 58 -50.2624 59 -49.9723 60 -49.9830
61 -50.7086 62 -49.9214 63 -50.1966 64 -64.8575 65 -65.0847
66 -64.7883 67 -64.7205 68 -64.8315 69 -65.3140 70 -64.6759
71 -64.7522 72 -29.9586 73 -35.6883 74 -36.0664 75 -35.7079
76 -35.7602 77 -36.0854 78 -35.6052 79 -34.4490 80 -34.5617
81 -34.0292 82 -34.4208 83 -34.0470 84 -34.4442 85 -34.3676
86 -34.3683 87 -34.5126 88 -34.2774 89 -34.2943 90 -33.7256
91 -34.2134 92 -34.1948 93 -35.4459 94 -35.4067
E-fermi : 4.2777 XC(G=0): -9.0506 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2771 2.00000
2 -18.0405 2.00000
3 -17.8405 2.00000
4 -17.7403 2.00000
5 -17.6369 2.00000
6 -17.6295 2.00000
7 -17.5729 2.00000
8 -17.4381 2.00000
9 -17.3656 2.00000
10 -17.2392 2.00000
11 -17.1607 2.00000
12 -17.1137 2.00000
13 -17.0874 2.00000
14 -16.8919 2.00000
15 -16.8590 2.00000
16 -16.8342 2.00000
17 -16.8210 2.00000
18 -16.7580 2.00000
19 -16.7201 2.00000
20 -16.6540 2.00000
21 -16.6042 2.00000
22 -16.5320 2.00000
23 -16.4903 2.00000
24 -16.3926 2.00000
25 -16.3856 2.00000
26 -16.3574 2.00000
27 -16.2923 2.00000
28 -16.2375 2.00000
29 -16.2218 2.00000
30 -16.1709 2.00000
31 -15.8494 2.00000
32 -14.0396 2.00000
33 -13.5298 2.00000
34 -13.3076 2.00000
35 -12.9863 2.00000
36 -12.9638 2.00000
37 -12.8916 2.00000
38 -12.7725 2.00000
39 -12.6406 2.00000
40 -10.0941 2.00000
41 -9.9583 2.00000
42 -9.5934 2.00000
43 -9.5113 2.00000
44 -9.2817 2.00000
45 -9.1588 2.00000
46 -8.4471 2.00000
47 -7.6327 2.00000
48 -7.2188 2.00000
49 -7.0223 2.00000
50 -6.9495 2.00000
51 -6.7770 2.00000
52 -6.6518 2.00000
53 -6.5947 2.00000
54 -6.5507 2.00000
55 -6.3797 2.00000
56 -6.1979 2.00000
57 -6.1453 2.00000
58 -5.9562 2.00000
59 -5.7842 2.00000
60 -5.6398 2.00000
61 -5.4543 2.00000
62 -5.3591 2.00000
63 -5.2885 2.00000
64 -5.1065 2.00000
65 -4.9189 2.00000
66 -4.8398 2.00000
67 -4.7855 2.00000
68 -4.6581 2.00000
69 -4.5894 2.00000
70 -4.5443 2.00000
71 -4.4476 2.00000
72 -4.4119 2.00000
73 -4.3247 2.00000
74 -4.2772 2.00000
75 -4.1758 2.00000
76 -4.0930 2.00000
77 -4.0318 2.00000
78 -3.9808 2.00000
79 -3.9009 2.00000
80 -3.8193 2.00000
81 -3.7656 2.00000
82 -3.7034 2.00000
83 -3.6182 2.00000
84 -3.5678 2.00000
85 -3.5337 2.00000
86 -3.5107 2.00000
87 -3.3937 2.00000
88 -3.3670 2.00000
89 -3.3000 2.00000
90 -3.2225 2.00000
91 -3.1777 2.00000
92 -3.1157 2.00000
93 -3.0890 2.00000
94 -3.0061 2.00000
95 -2.9300 2.00000
96 -2.8544 2.00000
97 -2.8079 2.00000
98 -2.7730 2.00000
99 -2.7118 2.00000
100 -2.6689 2.00000
101 -2.6355 2.00000
102 -2.5686 2.00000
103 -2.5126 2.00000
104 -2.4385 2.00000
105 -2.3404 2.00000
106 -2.2577 2.00000
107 -2.2507 2.00000
108 -2.1620 2.00000
109 -2.0961 2.00000
110 -2.0864 2.00000
111 -1.9963 2.00000
112 -1.8962 2.00000
113 -1.8728 2.00000
114 -1.8225 2.00000
115 -1.7846 2.00000
116 -1.7068 2.00000
117 -1.6925 2.00000
118 -1.6283 2.00000
119 -1.5816 2.00000
120 -1.5525 2.00000
121 -1.5212 2.00000
122 -1.4195 2.00000
123 -1.4056 2.00000
124 -1.3528 2.00000
125 -1.3103 2.00000
126 -1.2598 2.00000
127 -1.2364 2.00000
128 -1.1653 2.00000
129 -1.0825 2.00000
130 -1.0815 2.00000
131 -1.0469 2.00000
132 -0.9910 2.00000
133 -0.9740 2.00000
134 -0.9147 2.00000
135 -0.8723 2.00000
136 -0.8274 2.00000
137 -0.8030 2.00000
138 -0.7621 2.00000
139 -0.7213 2.00000
140 -0.6528 2.00000
141 -0.6348 2.00000
142 -0.5454 2.00000
143 -0.5201 2.00000
144 -0.5034 2.00000
145 -0.4767 2.00000
146 -0.4731 2.00000
147 -0.4386 2.00000
148 -0.3976 2.00000
149 -0.3722 2.00000
150 -0.3179 2.00000
151 -0.2844 2.00000
152 -0.2336 2.00000
153 -0.1374 2.00000
154 -0.1138 2.00000
155 -0.0759 2.00000
156 -0.0707 2.00000
157 -0.0250 2.00000
158 -0.0031 2.00000
159 0.0495 2.00000
160 0.1227 2.00000
161 0.1794 2.00000
162 0.2074 2.00000
163 0.2816 2.00000
164 0.2947 2.00000
165 0.3549 2.00000
166 0.4398 2.00000
167 0.4714 2.00000
168 0.4803 2.00000
169 0.5199 2.00000
170 0.6071 2.00000
171 0.6647 2.00000
172 0.7211 2.00000
173 0.7449 2.00000
174 0.7936 2.00000
175 0.8787 2.00000
176 0.9568 2.00000
177 1.0619 2.00000
178 1.1427 2.00000
179 1.2473 2.00000
180 1.3474 2.00000
181 1.5534 2.00000
182 1.6151 2.00000
183 1.7306 2.00000
184 1.7632 2.00000
185 1.8621 2.00000
186 2.3222 2.00000
187 2.7245 2.00000
188 2.8901 2.00000
189 3.4405 2.00000
190 4.2845 0.94260
191 5.5441 -0.00000
192 5.9334 -0.00000
193 6.1713 -0.00000
194 6.6102 -0.00000
195 6.8275 -0.00000
196 6.9293 -0.00000
197 7.0692 -0.00000
198 7.2162 -0.00000
199 7.4392 -0.00000
200 7.5838 -0.00000
201 7.9288 -0.00000
202 8.0350 -0.00000
203 8.0845 -0.00000
204 8.1327 -0.00000
205 8.2710 -0.00000
206 8.2942 -0.00000
207 8.3556 -0.00000
208 8.4826 -0.00000
209 8.5607 -0.00000
210 8.6214 -0.00000
211 8.7135 -0.00000
212 8.7925 -0.00000
213 8.8112 -0.00000
214 8.8874 -0.00000
215 8.9259 -0.00000
216 9.0339 -0.00000
217 9.0794 -0.00000
218 9.1407 -0.00000
219 9.1520 -0.00000
220 9.2381 -0.00000
221 9.3055 -0.00000
222 9.3529 -0.00000
223 9.4570 -0.00000
224 9.5476 -0.00000
225 9.5654 -0.00000
226 9.6362 0.00000
227 9.6914 0.00000
228 9.7755 0.00000
229 9.8208 0.00000
230 9.9079 0.00000
231 9.9345 0.00000
232 10.0275 0.00000
233 10.0806 0.00000
234 10.1468 0.00000
235 10.2075 0.00000
236 10.2742 0.00000
237 10.3786 0.00000
238 10.4069 0.00000
239 10.4584 0.00000
240 10.5196 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2700 2.00000
2 -18.0369 2.00000
3 -17.8600 2.00000
4 -17.7747 2.00000
5 -17.6356 2.00000
6 -17.5997 2.00000
7 -17.5587 2.00000
8 -17.4225 2.00000
9 -17.3636 2.00000
10 -17.2596 2.00000
11 -17.1746 2.00000
12 -17.1240 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.800 26.231 0.008 0.018 -0.005 0.016 0.034 -0.010
26.231 36.605 0.012 0.025 -0.008 0.022 0.047 -0.014
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-0.010 -0.014 -0.000 0.001 7.886 -0.000 0.002 14.711
total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4300.56058 -4019.41349 -3553.43758 483.13349 -328.23963 221.06436
Hartree 2583.05759 2627.46495 2923.60070 62.60453 -235.81427 67.72500
E(xc) -1642.43519 -1641.57011 -1641.94466 0.50655 -0.30042 0.64498
Local -3563.84310 -3817.77966 -4582.71452 -503.34565 560.99286 -266.79729
n-local -107.01647 -102.21229 -95.75726 14.82406 0.13328 -2.97004
augment 91.40877 88.57916 86.11535 -3.71176 -0.49634 -0.72470
Kinetic 6467.19631 6393.00124 6389.06099 -63.39379 1.22171 -26.17162
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 5.1849978 5.4474609 2.3006752 -9.3825739 -2.5028098 -7.2293113
in kB 7.9209639 8.3219209 3.5146717 -14.3334736 -3.8234666 -11.0439996
external PRESSURE = 6.5858522 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.117E+02 0.124E+02 -.490E+02 -.141E+02 -.142E+02 0.556E+02 0.239E+01 0.173E+01 -.652E+01 0.290E-03 -.765E-04 -.499E-03
-.141E+02 -.603E+02 0.342E+02 0.143E+02 0.651E+02 -.391E+02 -.176E+00 -.484E+01 0.488E+01 0.610E-04 -.290E-03 0.900E-03
0.408E+02 -.338E+02 0.102E+02 -.453E+02 0.391E+02 -.957E+01 0.466E+01 -.527E+01 -.548E+00 -.370E-03 -.355E-05 -.591E-03
-.860E+01 0.216E+02 0.391E+02 0.934E+01 -.234E+02 -.441E+02 -.713E+00 0.173E+01 0.497E+01 0.385E-03 0.286E-03 0.296E-03
0.429E+01 -.414E+02 -.218E+02 -.364E+01 0.448E+02 0.257E+02 -.612E+00 -.341E+01 -.383E+01 -.168E-03 0.110E-03 -.366E-03
0.173E+02 -.211E+02 0.224E+02 -.198E+02 0.244E+02 -.260E+02 0.240E+01 -.334E+01 0.370E+01 -.285E-03 -.665E-04 0.704E-03
0.305E+02 -.983E+01 0.176E+02 -.349E+02 0.126E+02 -.196E+02 0.433E+01 -.272E+01 0.197E+01 0.141E-03 0.111E-03 -.180E-03
0.834E+01 -.287E+02 0.865E+01 -.661E+01 0.341E+02 -.826E+01 -.177E+01 -.547E+01 -.341E+00 -.220E-05 -.491E-05 -.516E-03
-.149E+02 -.734E+01 -.367E+02 0.169E+02 0.808E+01 0.417E+02 -.202E+01 -.779E+00 -.499E+01 0.182E-03 0.245E-03 -.727E-03
-.376E+02 0.200E+02 -.114E+02 0.421E+02 -.220E+02 0.136E+02 -.448E+01 0.194E+01 -.222E+01 -.695E-04 -.974E-04 0.386E-03
-.295E+02 -.191E+02 -.102E+02 0.339E+02 0.222E+02 0.114E+02 -.440E+01 -.310E+01 -.121E+01 0.160E-03 0.725E-04 0.511E-03
-.382E+02 0.168E+02 0.925E+01 0.431E+02 -.185E+02 -.963E+01 -.480E+01 0.174E+01 0.326E+00 -.218E-03 0.366E-04 -.995E-04
0.210E+02 -.142E+02 -.407E+02 -.232E+02 0.150E+02 0.457E+02 0.227E+01 -.806E+00 -.495E+01 -.762E-04 -.104E-03 0.698E-03
0.116E+02 0.332E+02 -.190E+02 -.135E+02 -.377E+02 0.218E+02 0.181E+01 0.444E+01 -.282E+01 -.642E-04 0.413E-03 0.198E-03
0.464E+02 -.125E+02 0.367E+02 -.507E+02 0.126E+02 -.396E+02 0.432E+01 -.155E+00 0.290E+01 -.221E-03 -.120E-03 -.167E-03
-.709E+00 -.459E+02 0.160E+02 -.146E+01 0.507E+02 -.177E+02 0.219E+01 -.485E+01 0.166E+01 0.467E-03 0.583E-04 -.572E-03
0.145E+02 0.379E+02 0.267E+02 -.165E+02 -.417E+02 -.300E+02 0.201E+01 0.377E+01 0.326E+01 -.123E-03 -.288E-03 0.609E-03
0.244E+02 -.565E+02 -.476E+02 -.263E+02 0.618E+02 0.519E+02 0.185E+01 -.525E+01 -.428E+01 -.903E-05 -.324E-03 -.106E-02
0.289E+02 0.288E+02 0.528E+02 -.309E+02 -.325E+02 -.567E+02 0.202E+01 0.376E+01 0.390E+01 -.237E-03 -.122E-03 -.275E-03
-----------------------------------------------------------------------------------------------
0.416E+02 -.106E+03 -.194E+02 -.405E-12 -.313E-12 0.277E-12 -.416E+02 0.106E+03 0.193E+02 0.801E-02 -.123E-03 -.765E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.22673 6.47545 8.45837 0.007557 -0.058406 0.124171
7.96874 5.55403 8.26348 0.004809 -0.070817 -0.054422
3.71545 4.47645 -0.03355 -0.031339 -0.054830 0.022438
2.04150 8.23049 2.59160 0.033396 -0.039300 -0.132043
6.85120 8.37588 0.32563 0.057498 -0.056798 0.013516
6.29267 5.48550 6.70388 0.033152 -0.045526 -0.082487
2.18137 1.25916 5.14319 0.073798 0.045827 -0.026479
5.31964 4.63331 2.71455 0.010511 -0.018141 -0.110372
5.42400 1.08008 9.45235 -0.095978 -0.033058 -0.073505
0.16353 4.88213 5.44799 0.037716 -0.005564 0.027371
4.42515 0.08499 6.90973 0.008191 0.001194 0.098826
2.22946 2.50585 9.86656 -0.015273 0.042127 -0.029119
9.97131 1.18195 8.95489 0.010338 0.036136 -0.018101
8.62196 8.82947 4.20899 -0.005889 -0.003765 0.016011
5.95473 1.72524 2.17343 0.041054 -0.113470 -0.133310
9.91583 7.01239 0.64014 0.062320 0.095485 -0.096547
8.78381 3.50963 7.46836 0.009447 0.068543 0.080144
6.18531 2.53904 7.03854 -0.011588 -0.029652 -0.020434
1.30929 2.02243 2.36442 -0.012462 0.011048 -0.091158
5.85091 8.19649 5.41929 -0.013049 0.019225 -0.014562
0.23503 9.55224 6.51321 0.057759 0.010444 -0.017162
4.96821 9.02118 2.64460 0.002450 -0.017846 -0.026264
0.25413 6.97349 7.72762 0.015166 -0.024211 -0.020930
8.32804 5.85830 3.17978 0.077309 0.027992 -0.073040
9.18819 1.21341 1.80268 -0.120541 0.005494 0.024475
5.90652 7.40238 9.56014 -0.081963 0.088610 0.034133
3.94005 5.69658 9.05236 -0.069625 -0.041584 0.111480
4.87479 4.65818 1.10535 0.053457 -0.070756 -0.151123
2.03891 1.06763 3.51684 -0.005173 -0.049780 -0.052258
2.25728 1.58863 1.07264 -0.029490 0.162065 -0.120985
3.71311 3.00582 9.27524 -0.025394 -0.007887 0.071590
5.58638 3.99351 6.60614 -0.142976 0.034713 -0.064546
6.09838 8.23521 1.77988 -0.040705 0.061237 0.010199
6.24181 6.60777 5.49611 -0.081932 0.044214 -0.052352
4.20518 0.42285 8.50627 0.042770 -0.029258 -0.087337
5.08406 1.60610 0.78962 -0.003022 0.034481 0.024582
8.30796 7.46733 3.39854 -0.028787 -0.025076 0.032462
6.15309 2.32559 8.64769 -0.013000 0.034393 0.093234
5.41573 1.28638 6.34741 0.004381 -0.033564 -0.030278
0.42718 6.55366 9.32514 -0.042149 -0.037231 -0.017971
1.39486 1.61110 8.78334 -0.024166 -0.038522 0.044272
8.77385 6.94440 7.56796 0.056122 -0.013627 -0.005350
1.02640 7.87997 1.31590 -0.055252 -0.059903 0.056411
7.74719 2.52347 6.58759 0.043965 0.012383 0.057802
9.19091 2.62057 8.80404 -0.003804 0.066420 -0.051125
6.81904 5.30179 2.87945 0.031823 -0.074810 -0.060926
4.82545 8.36275 4.14549 0.005959 -0.003854 -0.026921
5.03980 8.69064 6.79574 0.005484 0.089719 0.017725
9.85278 8.57872 5.27771 0.018527 0.129181 0.062242
3.48847 8.86345 1.94393 0.053006 -0.066657 0.045129
5.60827 0.33472 2.95442 -0.000769 0.001737 -0.004319
0.80338 5.92608 6.55830 -0.019071 0.041482 0.049563
10.01999 3.56308 6.38797 0.000714 -0.020728 0.073946
8.96927 5.22932 4.58262 0.002157 0.049812 -0.044468
2.89165 2.73831 5.38009 0.011029 -0.025296 -0.017844
9.65471 0.61661 0.31690 -0.000736 0.052724 0.029856
6.72731 9.96634 9.58227 -0.050661 -0.019832 0.010893
9.29721 0.02711 3.17700 0.027318 0.008198 0.044792
1.90039 4.25186 0.26002 0.098565 -0.015446 0.032210
9.23527 10.09403 7.81830 -0.030805 0.079409 0.034862
3.98196 5.55126 3.62942 -0.044183 0.030835 -0.095436
7.21878 9.35854 5.24987 0.047575 -0.011040 -0.059820
9.43741 5.54967 1.70874 -0.004593 -0.009587 0.028080
8.55942 8.07212 0.39294 0.011576 -0.061496 0.033530
3.17344 0.02339 5.77371 -0.078027 -0.050898 -0.033523
1.37768 4.41275 4.35177 0.003977 0.048182 0.010588
1.18270 8.42423 7.43180 0.004831 -0.066866 -0.026313
5.36617 2.97849 3.15862 0.072817 0.056199 -0.020545
7.63691 1.98562 1.69576 0.089482 -0.010643 0.052245
0.70726 0.93351 5.88928 -0.005255 -0.006033 0.057624
3.70519 5.04752 4.98247 0.009072 -0.022314 -0.038323
2.65111 4.01982 4.93953 0.045130 0.096793 0.062457
8.97893 9.00175 0.22316 -0.021624 0.010977 0.021936
3.19476 9.33695 5.19617 0.022659 0.050145 0.043645
2.06569 8.14822 6.98699 -0.086542 0.059252 0.111044
5.02854 2.73095 4.08859 -0.013832 -0.026646 0.043251
7.65662 2.71180 0.96361 -0.064024 -0.044278 0.046110
0.01566 1.68360 5.97122 0.073213 0.001267 0.039650
6.87104 9.60997 8.55166 0.025817 -0.000841 -0.028132
9.41676 0.77113 3.99498 0.039424 -0.021577 0.048099
1.43516 4.90448 9.66900 -0.114189 -0.077413 0.151641
8.36515 0.46809 7.42535 -0.016615 0.035766 -0.034104
4.32115 6.58543 3.68786 -0.051931 -0.048225 0.044544
7.62168 9.51221 6.25392 -0.017249 -0.030712 0.004015
0.20111 5.15187 2.15163 0.013786 -0.010178 -0.016158
7.60067 0.41574 9.81882 0.059558 -0.010988 0.006012
0.17683 9.80995 3.08386 0.038972 0.012597 -0.056780
1.45119 4.40658 1.24001 0.047956 -0.007826 -0.015963
8.88944 9.22759 8.38570 -0.035135 -0.016709 0.030429
3.07060 5.57807 2.98996 0.010048 -0.063055 -0.014968
6.78518 0.14633 4.91814 0.024302 -0.018011 -0.018533
9.02489 4.77139 1.04815 0.012631 -0.025244 0.034511
3.42054 5.82001 5.58984 -0.051207 0.036163 0.012829
1.01469 3.69382 3.66920 0.009427 0.053306 0.039762
-----------------------------------------------------------------------------------
total drift: 0.036952 -0.016353 -0.040404
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.7501889852 eV
energy without entropy= -629.6948336916 energy(sigma->0) = -629.73173722
d Force = 0.2694811E-01[ 0.151E-01, 0.388E-01] d Energy = 0.2694941E-01-0.130E-05
d Force = 0.1858197E+01[ 0.198E+01, 0.174E+01] d Ewald = 0.1858033E+01 0.163E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.026949 1 .order -0.026948 -0.038780 -0.015116
(g-gl).g = 0.644E-01 g.g = 0.651E-01 gl.gl = 0.699E-01
g(Force) = 0.651E-01 g(Stress)= 0.000E+00 ortho = 0.211E-04
gamma = 0.92123
trial = 0.59526
opt step = 0.97550 (harmonic = 0.97550) maximal distance =0.05049260
next E = -629.755016 (d E = -0.03178)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.1379846E-01 (-0.1058097E+01)
number of electron 379.0000101 magnetization
augmentation part 18.6698010 magnetization
free energy = -0.629736390010E+03 energy without entropy= -0.629681023384E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 2) ---------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) :-0.2032418E-01 (-0.2283708E-01)
number of electron 379.0000101 magnetization
augmentation part 18.6732255 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8288
0.8288
free energy = -0.629756714193E+03 energy without entropy= -0.629701352147E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 3) ---------------------------------------
eigenvalue-minimisations : 4608
total energy-change (2. order) : 0.1283423E-02 (-0.3764434E-03)
number of electron 379.0000101 magnetization
augmentation part 18.6719264 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4918
1.0045 1.9791
free energy = -0.629755430771E+03 energy without entropy= -0.629700068320E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 4) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) : 0.5720476E-03 (-0.4032244E-03)
number of electron 379.0000101 magnetization
augmentation part 18.6700068 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2856
2.1543 0.9331 0.7694
free energy = -0.629754858723E+03 energy without entropy= -0.629699493234E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 5) ---------------------------------------
eigenvalue-minimisations : 4368
total energy-change (2. order) :-0.2705476E-04 (-0.9809178E-04)
number of electron 379.0000101 magnetization
augmentation part 18.6704587 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2297
2.3184 0.8703 0.8651 0.8651
free energy = -0.629754885778E+03 energy without entropy= -0.629699521531E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 6) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.1873739E-04 (-0.2921770E-04)
number of electron 379.0000101 magnetization
augmentation part 18.6707981 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2569
2.2927 1.0375 1.0375 0.9584 0.9584
free energy = -0.629754867040E+03 energy without entropy= -0.629699503980E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 7) ---------------------------------------
eigenvalue-minimisations : 2984
total energy-change (2. order) : 0.4874371E-05 (-0.3162189E-05)
number of electron 379.0000101 magnetization
augmentation part 18.6707981 magnetization
free energy = -0.629754862166E+03 energy without entropy= -0.629699499023E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.6768 2 -84.9022 3 -86.6811 4 -86.0953 5 -86.4703
6 -86.3403 7 -86.3983 8 -86.2724 9 -86.4950 10 -86.6851
11 -87.0073 12 -86.4373 13 -86.5523 14 -85.8552 15 -86.6514
16 -86.5180 17 -86.2415 18 -86.7505 19 -86.0032 20 -86.7212
21 -85.8779 22 -87.0618 23 -86.6463 24 -86.5967 25 -86.2991
26 -73.0508 27 -73.1597 28 -72.8263 29 -72.7632 30 -72.5514
31 -72.4369 32 -72.9049 33 -72.7454 34 -73.0869 35 -72.7879
36 -72.5876 37 -72.5356 38 -72.5697 39 -72.9830 40 -72.5343
41 -72.7431 42 -72.1632 43 -72.6415 44 -72.6000 45 -72.5779
46 -72.6546 47 -73.0691 48 -73.1658 49 -72.1752 50 -72.7235
51 -72.9043 52 -72.6781 53 -72.5782 54 -72.7660 55 -73.0298
56 -73.0178 57 -49.9410 58 -50.2679 59 -49.9767 60 -49.9836
61 -50.7071 62 -49.9217 63 -50.2043 64 -64.8625 65 -65.0800
66 -64.7916 67 -64.7233 68 -64.8416 69 -65.3205 70 -64.6791
71 -64.7509 72 -29.9613 73 -35.7005 74 -36.0477 75 -35.6901
76 -35.7640 77 -36.0794 78 -35.6148 79 -34.4497 80 -34.5621
81 -34.0309 82 -34.4115 83 -34.0496 84 -34.4425 85 -34.3722
86 -34.3785 87 -34.5199 88 -34.2852 89 -34.2940 90 -33.7061
91 -34.2079 92 -34.2018 93 -35.4340 94 -35.3949
E-fermi : 4.2815 XC(G=0): -9.0506 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2720 2.00000
2 -18.0428 2.00000
3 -17.8318 2.00000
4 -17.7349 2.00000
5 -17.6344 2.00000
6 -17.6293 2.00000
7 -17.5865 2.00000
8 -17.4411 2.00000
9 -17.3629 2.00000
10 -17.2437 2.00000
11 -17.1588 2.00000
12 -17.1120 2.00000
13 -17.0870 2.00000
14 -16.8943 2.00000
15 -16.8569 2.00000
16 -16.8383 2.00000
17 -16.8209 2.00000
18 -16.7529 2.00000
19 -16.7206 2.00000
20 -16.6551 2.00000
21 -16.5958 2.00000
22 -16.5296 2.00000
23 -16.4870 2.00000
24 -16.3968 2.00000
25 -16.3887 2.00000
26 -16.3600 2.00000
27 -16.2994 2.00000
28 -16.2361 2.00000
29 -16.2189 2.00000
30 -16.1777 2.00000
31 -15.8510 2.00000
32 -14.0411 2.00000
33 -13.5248 2.00000
34 -13.3124 2.00000
35 -12.9874 2.00000
36 -12.9668 2.00000
37 -12.8906 2.00000
38 -12.7789 2.00000
39 -12.6432 2.00000
40 -10.0964 2.00000
41 -9.9565 2.00000
42 -9.6005 2.00000
43 -9.5097 2.00000
44 -9.2807 2.00000
45 -9.1604 2.00000
46 -8.4428 2.00000
47 -7.6270 2.00000
48 -7.2170 2.00000
49 -7.0226 2.00000
50 -6.9427 2.00000
51 -6.7789 2.00000
52 -6.6532 2.00000
53 -6.5969 2.00000
54 -6.5464 2.00000
55 -6.3765 2.00000
56 -6.1954 2.00000
57 -6.1441 2.00000
58 -5.9555 2.00000
59 -5.7842 2.00000
60 -5.6372 2.00000
61 -5.4537 2.00000
62 -5.3595 2.00000
63 -5.2835 2.00000
64 -5.1058 2.00000
65 -4.9241 2.00000
66 -4.8394 2.00000
67 -4.7836 2.00000
68 -4.6557 2.00000
69 -4.5880 2.00000
70 -4.5423 2.00000
71 -4.4459 2.00000
72 -4.4105 2.00000
73 -4.3200 2.00000
74 -4.2759 2.00000
75 -4.1740 2.00000
76 -4.0891 2.00000
77 -4.0334 2.00000
78 -3.9849 2.00000
79 -3.9032 2.00000
80 -3.8192 2.00000
81 -3.7681 2.00000
82 -3.7061 2.00000
83 -3.6141 2.00000
84 -3.5653 2.00000
85 -3.5342 2.00000
86 -3.5144 2.00000
87 -3.3941 2.00000
88 -3.3660 2.00000
89 -3.3002 2.00000
90 -3.2255 2.00000
91 -3.1779 2.00000
92 -3.1145 2.00000
93 -3.0890 2.00000
94 -3.0035 2.00000
95 -2.9302 2.00000
96 -2.8523 2.00000
97 -2.8085 2.00000
98 -2.7746 2.00000
99 -2.7083 2.00000
100 -2.6671 2.00000
101 -2.6367 2.00000
102 -2.5691 2.00000
103 -2.5148 2.00000
104 -2.4406 2.00000
105 -2.3436 2.00000
106 -2.2633 2.00000
107 -2.2504 2.00000
108 -2.1621 2.00000
109 -2.0982 2.00000
110 -2.0889 2.00000
111 -1.9949 2.00000
112 -1.8949 2.00000
113 -1.8708 2.00000
114 -1.8232 2.00000
115 -1.7858 2.00000
116 -1.7132 2.00000
117 -1.6912 2.00000
118 -1.6296 2.00000
119 -1.5810 2.00000
120 -1.5516 2.00000
121 -1.5228 2.00000
122 -1.4207 2.00000
123 -1.4083 2.00000
124 -1.3534 2.00000
125 -1.3105 2.00000
126 -1.2616 2.00000
127 -1.2355 2.00000
128 -1.1637 2.00000
129 -1.0855 2.00000
130 -1.0823 2.00000
131 -1.0448 2.00000
132 -0.9876 2.00000
133 -0.9724 2.00000
134 -0.9179 2.00000
135 -0.8726 2.00000
136 -0.8291 2.00000
137 -0.8083 2.00000
138 -0.7629 2.00000
139 -0.7207 2.00000
140 -0.6546 2.00000
141 -0.6358 2.00000
142 -0.5419 2.00000
143 -0.5218 2.00000
144 -0.5022 2.00000
145 -0.4810 2.00000
146 -0.4736 2.00000
147 -0.4354 2.00000
148 -0.4008 2.00000
149 -0.3707 2.00000
150 -0.3212 2.00000
151 -0.2849 2.00000
152 -0.2308 2.00000
153 -0.1402 2.00000
154 -0.1152 2.00000
155 -0.0804 2.00000
156 -0.0653 2.00000
157 -0.0263 2.00000
158 0.0010 2.00000
159 0.0496 2.00000
160 0.1192 2.00000
161 0.1799 2.00000
162 0.2064 2.00000
163 0.2763 2.00000
164 0.2950 2.00000
165 0.3517 2.00000
166 0.4383 2.00000
167 0.4697 2.00000
168 0.4768 2.00000
169 0.5177 2.00000
170 0.6067 2.00000
171 0.6625 2.00000
172 0.7161 2.00000
173 0.7415 2.00000
174 0.7911 2.00000
175 0.8740 2.00000
176 0.9636 2.00000
177 1.0640 2.00000
178 1.1425 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.797 26.228 0.008 0.018 -0.005 0.015 0.034 -0.010
26.228 36.600 0.011 0.025 -0.007 0.021 0.048 -0.013
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-0.010 -0.013 0.000 0.001 7.885 0.000 0.002 14.710
total augmentation occupancy for first ion, spin component: 1
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0.116 -0.164 3.798 1.258 2.072 -1.183 -0.446 -0.772
3.193 -2.324 1.258 4.851 -0.323 -0.455 -1.381 0.075
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0.257 -0.180 -0.772 0.075 -1.497 0.286 -0.014 0.499
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4310.70560 -4014.80456 -3549.21193 484.96964 -328.41448 218.69931
Hartree 2574.72709 2631.24569 2926.72736 63.86651 -236.02237 66.21011
E(xc) -1642.41716 -1641.56204 -1641.93057 0.50438 -0.30757 0.64424
Local -3545.45229 -3826.25593 -4590.07378 -506.45695 561.22714 -262.94053
n-local -107.05558 -102.06074 -95.70967 14.83999 0.24837 -3.04434
augment 91.39157 88.57291 86.11530 -3.71018 -0.49785 -0.71278
Kinetic 6467.22746 6392.89388 6388.89629 -63.32782 1.26731 -25.92932
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 5.0931623 5.4068739 2.1906610 -9.3144397 -2.4994377 -7.0733204
in kB 7.7806695 8.2599173 3.3466064 -14.2293871 -3.8183152 -10.8056971
external PRESSURE = 6.4623977 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.140E+02 0.490E+02 -.730E+01 0.105E+02 -.578E+02 0.917E+01 0.353E+01 0.868E+01 -.183E+01 -.213E-03 0.546E-03 0.278E-02
0.551E+02 0.606E+02 -.344E+01 -.584E+02 -.569E+02 0.852E+01 0.326E+01 -.383E+01 -.515E+01 -.193E-02 0.134E-02 -.124E-02
0.284E+02 -.672E+02 0.120E+03 -.244E+02 0.808E+02 -.128E+03 -.406E+01 -.136E+02 0.739E+01 0.139E-03 -.265E-02 -.324E-02
-.119E+03 -.180E+01 -.778E+02 0.119E+03 0.117E+02 0.944E+02 0.320E+00 -.995E+01 -.167E+02 -.822E-02 0.225E-02 0.276E-02
-.198E+02 -.105E+02 -.404E+02 0.201E+02 0.123E+02 0.356E+02 -.236E+00 -.176E+01 0.475E+01 -.517E-03 0.128E-02 -.314E-04
-.740E+02 -.758E+02 -.557E+02 0.738E+02 0.712E+02 0.645E+02 0.287E+00 0.466E+01 -.881E+01 -.133E-02 -.155E-02 0.681E-02
0.256E+02 -.833E+01 0.158E+02 -.220E+02 0.482E+01 -.144E+02 -.357E+01 0.346E+01 -.139E+01 -.540E-03 0.465E-02 -.193E-02
-.165E+01 -.483E+02 -.711E+02 0.188E+02 0.357E+02 0.805E+02 -.171E+02 0.125E+02 -.941E+01 0.144E-02 -.133E-03 -.812E-02
0.698E+01 -.423E+02 0.328E+01 -.692E+01 0.449E+02 -.391E+01 0.526E-01 -.250E+01 0.741E+00 -.127E-02 -.145E-02 -.359E-02
-.280E+02 -.362E+02 0.550E+01 0.308E+02 0.424E+02 -.655E+01 -.281E+01 -.612E+01 0.106E+01 0.958E-04 0.355E-03 0.723E-03
0.182E+02 0.608E+02 0.329E+02 -.180E+02 -.664E+02 -.368E+02 -.198E+00 0.574E+01 0.400E+01 -.185E-03 0.781E-04 -.102E-02
-.636E+02 0.238E+02 0.165E+02 0.695E+02 -.254E+02 -.192E+02 -.601E+01 0.169E+01 0.285E+01 -.380E-03 0.108E-03 -.440E-03
0.113E+02 0.124E+02 -.490E+02 -.137E+02 -.141E+02 0.556E+02 0.236E+01 0.172E+01 -.652E+01 0.235E-03 0.863E-04 -.738E-03
-.142E+02 -.601E+02 0.341E+02 0.143E+02 0.648E+02 -.389E+02 -.177E+00 -.482E+01 0.486E+01 0.210E-04 0.175E-03 0.591E-03
0.409E+02 -.338E+02 0.102E+02 -.456E+02 0.391E+02 -.965E+01 0.467E+01 -.528E+01 -.536E+00 -.992E-04 -.178E-04 -.692E-03
-.860E+01 0.217E+02 0.391E+02 0.934E+01 -.235E+02 -.441E+02 -.715E+00 0.174E+01 0.498E+01 0.471E-03 0.526E-03 0.339E-03
0.425E+01 -.413E+02 -.218E+02 -.358E+01 0.446E+02 0.257E+02 -.624E+00 -.340E+01 -.381E+01 -.534E-04 0.270E-03 -.380E-03
0.171E+02 -.211E+02 0.221E+02 -.196E+02 0.244E+02 -.256E+02 0.241E+01 -.338E+01 0.368E+01 -.363E-03 0.495E-03 0.936E-03
0.304E+02 -.980E+01 0.178E+02 -.347E+02 0.125E+02 -.198E+02 0.432E+01 -.272E+01 0.198E+01 0.140E-03 0.196E-03 -.113E-03
0.864E+01 -.288E+02 0.890E+01 -.694E+01 0.342E+02 -.853E+01 -.173E+01 -.550E+01 -.314E+00 0.452E-04 -.268E-03 -.621E-03
-.149E+02 -.730E+01 -.368E+02 0.169E+02 0.804E+01 0.418E+02 -.203E+01 -.761E+00 -.500E+01 0.431E-03 0.327E-03 -.264E-03
-.377E+02 0.197E+02 -.115E+02 0.422E+02 -.216E+02 0.137E+02 -.449E+01 0.190E+01 -.222E+01 -.257E-03 -.353E-04 0.166E-03
-.295E+02 -.190E+02 -.102E+02 0.340E+02 0.222E+02 0.115E+02 -.442E+01 -.311E+01 -.122E+01 0.310E-03 0.289E-03 0.443E-03
-.383E+02 0.168E+02 0.932E+01 0.431E+02 -.186E+02 -.972E+01 -.479E+01 0.174E+01 0.346E+00 -.439E-03 0.581E-04 -.282E-03
0.205E+02 -.142E+02 -.409E+02 -.227E+02 0.149E+02 0.459E+02 0.219E+01 -.770E+00 -.499E+01 -.723E-04 0.380E-03 0.841E-03
0.116E+02 0.332E+02 -.190E+02 -.134E+02 -.376E+02 0.219E+02 0.180E+01 0.444E+01 -.283E+01 -.112E-03 0.817E-04 0.322E-03
0.463E+02 -.124E+02 0.366E+02 -.505E+02 0.124E+02 -.395E+02 0.428E+01 -.137E+00 0.289E+01 -.160E-03 -.139E-03 -.115E-03
-.897E+00 -.459E+02 0.159E+02 -.124E+01 0.507E+02 -.176E+02 0.217E+01 -.484E+01 0.166E+01 0.225E-03 0.437E-03 -.896E-03
0.143E+02 0.380E+02 0.265E+02 -.163E+02 -.418E+02 -.297E+02 0.199E+01 0.380E+01 0.324E+01 0.305E-04 0.989E-04 0.858E-03
0.248E+02 -.567E+02 -.473E+02 -.267E+02 0.620E+02 0.516E+02 0.189E+01 -.526E+01 -.424E+01 -.406E-04 -.412E-04 -.113E-02
0.289E+02 0.286E+02 0.526E+02 -.309E+02 -.323E+02 -.564E+02 0.200E+01 0.373E+01 0.388E+01 -.181E-04 -.282E-03 -.341E-03
-----------------------------------------------------------------------------------------------
0.415E+02 -.106E+03 -.173E+02 0.178E-13 0.107E-12 0.213E-13 -.415E+02 0.106E+03 0.173E+02 0.200E-02 -.669E-02 -.698E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.23417 6.47217 8.46129 -0.020834 -0.116941 0.017242
7.96599 5.56005 8.26020 0.009742 -0.100382 -0.086706
3.72142 4.47037 -0.03589 -0.036638 0.109684 -0.009051
2.03812 8.22803 2.58287 0.075125 -0.027469 -0.079511
6.84878 8.37443 0.32808 0.055127 -0.031773 -0.015545
6.28958 5.48616 6.69808 0.027188 -0.032950 -0.048354
2.18262 1.26164 5.14543 0.106808 -0.011679 -0.004325
5.32193 4.63466 2.71318 -0.001462 -0.023730 -0.151971
5.42407 1.07956 9.45417 -0.127103 -0.068424 -0.169038
0.16539 4.88170 5.44804 0.058707 -0.044887 0.039002
4.42718 0.08406 6.90910 -0.011671 -0.005262 0.155483
2.22591 2.51046 9.87093 -0.014927 -0.037244 -0.073718
9.96565 1.18682 8.95735 -0.010566 0.018389 -0.034492
8.62374 8.82649 4.20718 0.003893 0.041172 0.097150
5.95085 1.72629 2.17618 -0.005947 -0.169823 -0.167098
9.91330 7.00624 0.63652 0.036081 0.151188 -0.109266
8.78365 3.51276 7.47034 0.060364 0.114457 0.101643
6.18618 2.54054 7.04045 -0.096574 -0.091203 -0.052142
1.30322 2.02087 2.37161 -0.025629 0.061195 -0.206799
5.84888 8.19636 5.41510 0.000396 -0.011188 0.018171
0.23485 9.55624 6.51575 0.031740 -0.004361 -0.082168
4.96506 9.02217 2.64483 -0.013833 -0.056233 -0.024964
0.25336 6.97476 7.72495 -0.035381 -0.060711 -0.058548
8.33189 5.85391 3.18010 0.049298 0.066704 -0.101939
9.18614 1.21080 1.80468 -0.144797 0.014820 0.021915
5.89730 7.39976 9.56884 -0.005599 0.180462 0.121921
3.94617 5.68856 9.04370 -0.105067 -0.109044 0.173555
4.88048 4.65895 1.10134 0.080397 -0.087195 -0.090476
2.04023 1.07395 3.51953 0.016456 -0.121064 -0.012319
2.25030 1.58915 1.07666 -0.030510 0.225993 -0.157732
3.71506 3.00385 9.27536 -0.146469 -0.097176 0.092743
5.58387 3.99218 6.60785 -0.145367 0.085271 -0.080683
6.10000 8.23681 1.78542 -0.024189 0.069114 -0.011803
6.24062 6.60734 5.48944 -0.078682 0.043724 -0.055761
4.20560 0.42076 8.50727 0.056346 -0.029263 -0.125101
5.08128 1.60398 0.78868 0.028005 0.062625 0.160863
8.31835 7.46413 3.39807 -0.057873 -0.108205 -0.007213
6.15103 2.32592 8.64828 0.008033 0.024935 0.120845
5.41479 1.28719 6.34721 0.059905 0.006929 -0.014890
0.42206 6.54823 9.32027 -0.033731 -0.047757 0.008417
1.38790 1.61395 8.78696 0.075479 0.037808 0.086133
8.77205 6.94938 7.56518 0.077529 -0.019470 -0.012076
1.02600 7.87314 1.30930 -0.072469 -0.059652 0.022380
7.74665 2.52945 6.58889 0.083681 -0.012981 0.039109
9.18509 2.62684 8.81146 -0.004327 0.051421 -0.086909
6.82208 5.29855 2.87766 0.079439 -0.047021 -0.045246
4.82069 8.36005 4.14449 -0.011583 0.027748 -0.048857
5.04259 8.68937 6.79410 -0.014155 0.122046 0.020955
9.85353 8.58055 5.27861 0.040557 0.165710 0.102058
3.48743 8.86329 1.94045 0.039413 -0.073251 0.040891
5.60083 0.33527 2.95749 0.021058 0.071699 -0.016033
0.80450 5.92877 6.55339 -0.028227 0.095970 0.099687
10.02537 3.56442 6.39313 -0.057818 -0.019614 0.096831
8.97147 5.22568 4.58264 -0.014060 0.039132 -0.046768
2.89693 2.73803 5.37914 0.021764 0.000602 -0.009070
9.65168 0.61776 0.31783 -0.014848 0.044782 0.038649
6.72591 9.96525 9.58014 -0.067046 -0.080366 0.058251
9.29962 0.02301 3.17613 0.026882 0.040885 0.051196
1.90488 4.25896 0.26554 0.165600 -0.085529 0.013858
9.23205 10.09895 7.81712 -0.052203 0.127949 0.046363
3.98420 5.55092 3.62638 -0.122592 0.039526 -0.175017
7.21845 9.35561 5.24736 0.058633 0.014328 -0.109864
9.43951 5.54567 1.70757 -0.005996 -0.033378 0.036158
8.55799 8.07124 0.39153 0.005464 -0.140468 0.048282
3.17124 0.02196 5.77692 -0.071137 -0.081150 -0.073922
1.37992 4.41054 4.35300 -0.033682 0.029352 -0.028805
1.17740 8.42653 7.43610 0.125108 -0.070600 -0.062401
5.36261 2.98059 3.15880 0.064071 0.034239 -0.003291
7.63361 1.98326 1.70111 0.105693 0.019829 0.004366
0.70932 0.93763 5.89165 -0.011139 -0.052171 0.062230
3.70642 5.05017 4.97873 -0.016429 -0.056518 -0.005912
2.65327 4.01758 4.93649 0.111878 0.173464 0.107114
8.97812 8.99898 0.22073 -0.007279 0.047378 0.015768
3.19753 9.33719 5.19480 0.016556 0.094397 0.070089
2.06628 8.15507 6.99557 -0.154604 0.081160 0.149147
5.02881 2.73399 4.09099 -0.010605 -0.017777 0.024944
7.65360 2.71022 0.96775 -0.061025 -0.079055 0.082959
0.01805 1.68704 5.97137 0.046341 0.027376 0.047863
6.86958 9.60837 8.55029 0.021759 -0.006774 -0.040332
9.42254 0.76890 3.99332 0.036311 -0.053179 0.035914
1.43653 4.91737 9.68218 -0.114597 -0.079511 0.152402
8.36224 0.47387 7.42207 0.001545 0.012268 -0.024919
4.31535 6.58733 3.67986 -0.033305 -0.036761 0.056307
7.62100 9.50579 6.25197 -0.016406 -0.026891 0.007436
0.20623 5.15539 2.15121 0.013102 -0.011784 -0.019552
7.59876 0.41297 9.81695 0.098653 0.008160 0.016340
0.17866 9.80465 3.07834 0.036357 0.011968 -0.051002
1.47087 4.40663 1.25306 0.025579 0.001289 -0.002771
8.88676 9.23356 8.38639 -0.041152 -0.018285 0.019329
3.07262 5.57329 2.98291 0.050977 -0.071279 0.020242
6.78841 0.14585 4.91515 0.032250 -0.040343 -0.002432
9.03240 4.76151 1.05058 0.011036 -0.021159 0.036590
3.41517 5.82446 5.58136 -0.053643 0.020702 0.009145
1.01737 3.69030 3.66926 0.006853 0.071083 0.048857
-----------------------------------------------------------------------------------
total drift: 0.034058 -0.030720 -0.013934
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.7548621660 eV
energy without entropy= -629.6994990230 energy(sigma->0) = -629.73640779
d Force = 0.4657275E-02[-0.341E-03, 0.966E-02] d Energy = 0.4673181E-02-0.159E-04
d Force = 0.1310380E+01[ 0.136E+01, 0.126E+01] d Ewald = 0.1310355E+01 0.256E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.1546551E-01 (-0.2441222E+01)
number of electron 379.0000146 magnetization
augmentation part 18.6714384 magnetization
free energy = -0.629739401527E+03 energy without entropy= -0.629684012455E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 2) ---------------------------------------
eigenvalue-minimisations : 4432
total energy-change (2. order) :-0.4697209E-01 (-0.5261998E-01)
number of electron 379.0000146 magnetization
augmentation part 18.6771494 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8255
0.8255
free energy = -0.629786373616E+03 energy without entropy= -0.629730991841E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 3) ---------------------------------------
eigenvalue-minimisations : 4616
total energy-change (2. order) : 0.2959516E-02 (-0.8722263E-03)
number of electron 379.0000146 magnetization
augmentation part 18.6739726 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4807
1.0118 1.9496
free energy = -0.629783414099E+03 energy without entropy= -0.629728030838E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 4) ---------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) : 0.1302061E-02 (-0.9302803E-03)
number of electron 379.0000146 magnetization
augmentation part 18.6706930 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2762
2.1266 0.9454 0.7566
free energy = -0.629782112039E+03 energy without entropy= -0.629726724965E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 5) ---------------------------------------
eigenvalue-minimisations : 4360
total energy-change (2. order) :-0.5904780E-04 (-0.2270823E-03)
number of electron 379.0000146 magnetization
augmentation part 18.6714908 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2427
2.3082 0.8808 0.8909 0.8909
free energy = -0.629782171087E+03 energy without entropy= -0.629726786596E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 6) ---------------------------------------
eigenvalue-minimisations : 4496
total energy-change (2. order) : 0.4230187E-04 (-0.7105113E-04)
number of electron 379.0000146 magnetization
augmentation part 18.6718189 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2595
2.2889 1.0478 1.0478 0.9566 0.9566
free energy = -0.629782128785E+03 energy without entropy= -0.629726746414E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 7) ---------------------------------------
eigenvalue-minimisations : 4272
total energy-change (2. order) : 0.8447179E-05 (-0.7954125E-05)
number of electron 379.0000146 magnetization
augmentation part 18.6718189 magnetization
free energy = -0.629782120338E+03 energy without entropy= -0.629726737957E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.6686 2 -84.9249 3 -86.6507 4 -86.0952 5 -86.4772
6 -86.3431 7 -86.3859 8 -86.2598 9 -86.5147 10 -86.6930
11 -87.0153 12 -86.4385 13 -86.5533 14 -85.8591 15 -86.6453
16 -86.5185 17 -86.2519 18 -86.7671 19 -85.9935 20 -86.7196
21 -85.8734 22 -87.0570 23 -86.6380 24 -86.5781 25 -86.2904
26 -73.0479 27 -73.1409 28 -72.8224 29 -72.7488 30 -72.5480
31 -72.4416 32 -72.8987 33 -72.7477 34 -73.0830 35 -72.8245
36 -72.5975 37 -72.5367 38 -72.5786 39 -72.9967 40 -72.5482
41 -72.7428 42 -72.1737 43 -72.6657 44 -72.6059 45 -72.5877
46 -72.6379 47 -73.0688 48 -73.1616 49 -72.1730 50 -72.7392
51 -72.9018 52 -72.6914 53 -72.5868 54 -72.7569 55 -73.0297
56 -73.0151 57 -49.9513 58 -50.2711 59 -49.9634 60 -49.9829
61 -50.7033 62 -49.9319 63 -50.1904 64 -64.8796 65 -65.0668
66 -64.7921 67 -64.7098 68 -64.8199 69 -65.3241 70 -64.6680
71 -64.7565 72 -29.9671 73 -35.6957 74 -36.0628 75 -35.7347
76 -35.7231 77 -36.0981 78 -35.6104 79 -34.4446 80 -34.5672
81 -34.0145 82 -34.4083 83 -34.0585 84 -34.4382 85 -34.3567
86 -34.3637 87 -34.5165 88 -34.2700 89 -34.2747 90 -33.7309
91 -34.2200 92 -34.1922 93 -35.4117 94 -35.3902
E-fermi : 4.2989 XC(G=0): -9.0498 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2782 2.00000
2 -18.0476 2.00000
3 -17.8341 2.00000
4 -17.7375 2.00000
5 -17.6354 2.00000
6 -17.6298 2.00000
7 -17.5872 2.00000
8 -17.4465 2.00000
9 -17.3665 2.00000
10 -17.2457 2.00000
11 -17.1652 2.00000
12 -17.1168 2.00000
13 -17.0886 2.00000
14 -16.8959 2.00000
15 -16.8587 2.00000
16 -16.8404 2.00000
17 -16.8207 2.00000
18 -16.7538 2.00000
19 -16.7304 2.00000
20 -16.6578 2.00000
21 -16.6123 2.00000
22 -16.5328 2.00000
23 -16.5017 2.00000
24 -16.3988 2.00000
25 -16.3862 2.00000
26 -16.3662 2.00000
27 -16.3035 2.00000
28 -16.2387 2.00000
29 -16.2209 2.00000
30 -16.1947 2.00000
31 -15.8653 2.00000
32 -14.0408 2.00000
33 -13.5169 2.00000
34 -13.3161 2.00000
35 -12.9932 2.00000
36 -12.9654 2.00000
37 -12.8919 2.00000
38 -12.7569 2.00000
39 -12.6387 2.00000
40 -10.1005 2.00000
41 -9.9503 2.00000
42 -9.5897 2.00000
43 -9.5096 2.00000
44 -9.2732 2.00000
45 -9.1512 2.00000
46 -8.4479 2.00000
47 -7.6229 2.00000
48 -7.2150 2.00000
49 -7.0213 2.00000
50 -6.9390 2.00000
51 -6.7750 2.00000
52 -6.6513 2.00000
53 -6.6023 2.00000
54 -6.5514 2.00000
55 -6.3791 2.00000
56 -6.2021 2.00000
57 -6.1430 2.00000
58 -5.9577 2.00000
59 -5.7905 2.00000
60 -5.6373 2.00000
61 -5.4585 2.00000
62 -5.3585 2.00000
63 -5.2839 2.00000
64 -5.1037 2.00000
65 -4.9271 2.00000
66 -4.8415 2.00000
67 -4.7871 2.00000
68 -4.6528 2.00000
69 -4.5837 2.00000
70 -4.5437 2.00000
71 -4.4410 2.00000
72 -4.4169 2.00000
73 -4.3162 2.00000
74 -4.2748 2.00000
75 -4.1808 2.00000
76 -4.0870 2.00000
77 -4.0357 2.00000
78 -3.9825 2.00000
79 -3.9058 2.00000
80 -3.8258 2.00000
81 -3.7777 2.00000
82 -3.7080 2.00000
83 -3.6173 2.00000
84 -3.5663 2.00000
85 -3.5387 2.00000
86 -3.5195 2.00000
87 -3.4009 2.00000
88 -3.3737 2.00000
89 -3.3019 2.00000
90 -3.2256 2.00000
91 -3.1805 2.00000
92 -3.1171 2.00000
93 -3.0844 2.00000
94 -3.0019 2.00000
95 -2.9316 2.00000
96 -2.8491 2.00000
97 -2.8093 2.00000
98 -2.7710 2.00000
99 -2.7027 2.00000
100 -2.6655 2.00000
101 -2.6384 2.00000
102 -2.5718 2.00000
103 -2.5152 2.00000
104 -2.4425 2.00000
105 -2.3440 2.00000
106 -2.2681 2.00000
107 -2.2483 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4321.22206 -4009.10878 -3544.34376 488.65180 -325.12763 219.05765
Hartree 2564.46154 2636.16970 2931.63415 65.83714 -235.47290 65.76998
E(xc) -1642.46534 -1641.63470 -1641.99518 0.50493 -0.31285 0.64169
Local -3524.40771 -3837.02500 -4600.06780 -512.14646 557.75422 -262.77984
n-local -107.12054 -101.81745 -95.68050 14.86943 0.46164 -2.99328
augment 91.37639 88.58850 86.16014 -3.70944 -0.52023 -0.70888
Kinetic 6467.30835 6393.20432 6389.35832 -63.30244 0.88917 -25.83129
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 5.3082921 5.7542517 2.4430372 -9.2950455 -2.3285782 -6.8439645
in kB 8.1093168 8.7905958 3.7321538 -14.1997592 -3.5572984 -10.4553171
external PRESSURE = 6.8773555 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.174E+02 0.628E+02 0.346E+02 -.319E+02 -.678E+02 -.259E+02 0.145E+02 0.504E+01 -.865E+01 0.575E-03 0.111E-03 -.107E-02
-.382E+02 -.859E+01 -.634E+02 0.591E+02 0.503E+01 0.787E+02 -.209E+02 0.366E+01 -.153E+02 0.562E-02 -.579E-02 -.106E-02
-.454E+02 0.499E+02 -.632E+02 0.491E+02 -.690E+02 0.651E+02 -.378E+01 0.191E+02 -.187E+01 -.365E-02 -.111E-03 0.240E-02
-.466E+01 0.312E+02 -.574E+01 0.126E+01 -.316E+02 0.868E+01 0.342E+01 0.329E+00 -.286E+01 -.236E-02 -.130E-02 -.200E-02
0.920E+01 -.254E+02 0.227E+02 -.145E+02 0.225E+02 -.254E+02 0.530E+01 0.287E+01 0.283E+01 0.131E-02 -.283E-02 -.143E-02
0.646E+02 -.638E+02 -.373E+02 -.652E+02 0.631E+02 0.371E+02 0.695E+00 0.544E+00 0.210E+00 0.514E-02 0.303E-02 0.461E-02
0.323E+01 0.237E+02 -.107E+01 -.682E+00 -.243E+02 -.288E+00 -.256E+01 0.685E+00 0.141E+01 -.331E-02 0.438E-02 -.373E-03
0.425E+02 -.427E+02 0.773E+02 -.405E+02 0.433E+02 -.814E+02 -.203E+01 -.636E+00 0.394E+01 -.170E-02 0.167E-02 -.331E-02
-.325E+02 -.355E+02 -.563E+00 0.333E+02 0.343E+02 -.154E+01 -.784E+00 0.122E+01 0.206E+01 0.411E-03 -.502E-03 -.152E-02
-.200E+02 0.548E+02 0.251E+02 0.182E+02 -.522E+02 -.247E+02 0.179E+01 -.257E+01 -.401E+00 0.189E-02 0.397E-04 -.458E-03
-.138E+02 0.481E+02 -.703E+01 0.103E+02 -.569E+02 0.896E+01 0.352E+01 0.868E+01 -.192E+01 -.181E-02 -.219E-02 -.765E-03
0.553E+02 0.614E+02 -.463E+01 -.588E+02 -.577E+02 0.101E+02 0.366E+01 -.362E+01 -.537E+01 -.312E-02 -.331E-02 0.173E-02
0.289E+02 -.669E+02 0.119E+03 -.249E+02 0.805E+02 -.127E+03 -.398E+01 -.136E+02 0.743E+01 0.552E-03 -.153E-02 -.139E-02
-.118E+03 -.242E+01 -.785E+02 0.118E+03 0.122E+02 0.951E+02 0.566E+00 -.979E+01 -.166E+02 -.205E-02 0.213E-02 0.371E-02
-.198E+02 -.970E+01 -.405E+02 0.200E+02 0.114E+02 0.357E+02 -.126E+00 -.178E+01 0.475E+01 -.208E-02 0.108E-02 -.780E-03
-.737E+02 -.748E+02 -.563E+02 0.735E+02 0.703E+02 0.653E+02 0.238E+00 0.455E+01 -.901E+01 -.515E-03 -.636E-02 0.228E-02
0.255E+02 -.823E+01 0.154E+02 -.219E+02 0.473E+01 -.139E+02 -.360E+01 0.348E+01 -.149E+01 -.159E-03 0.131E-02 0.419E-02
-.187E+01 -.492E+02 -.713E+02 0.192E+02 0.368E+02 0.809E+02 -.173E+02 0.124E+02 -.955E+01 0.114E-02 -.283E-03 -.349E-02
0.737E+01 -.419E+02 0.284E+01 -.733E+01 0.446E+02 -.348E+01 0.268E-01 -.254E+01 0.746E+00 -.378E-03 -.550E-03 -.103E-02
-.280E+02 -.362E+02 0.565E+01 0.308E+02 0.422E+02 -.669E+01 -.279E+01 -.607E+01 0.107E+01 0.124E-03 0.467E-03 0.751E-04
0.178E+02 0.607E+02 0.332E+02 -.176E+02 -.665E+02 -.373E+02 -.260E+00 0.578E+01 0.407E+01 -.156E-03 0.269E-03 0.131E-04
-.645E+02 0.235E+02 0.159E+02 0.707E+02 -.251E+02 -.187E+02 -.617E+01 0.166E+01 0.284E+01 -.280E-03 0.621E-03 0.491E-03
0.108E+02 0.124E+02 -.489E+02 -.131E+02 -.141E+02 0.553E+02 0.231E+01 0.171E+01 -.649E+01 0.541E-04 -.343E-03 0.530E-03
-.140E+02 -.599E+02 0.343E+02 0.141E+02 0.647E+02 -.391E+02 -.152E+00 -.483E+01 0.488E+01 -.133E-03 -.511E-03 -.741E-03
0.410E+02 -.338E+02 0.104E+02 -.457E+02 0.391E+02 -.985E+01 0.468E+01 -.531E+01 -.514E+00 -.316E-03 -.393E-03 0.365E-03
-.871E+01 0.218E+02 0.390E+02 0.944E+01 -.235E+02 -.440E+02 -.726E+00 0.173E+01 0.496E+01 -.359E-03 0.300E-03 -.118E-03
0.411E+01 -.412E+02 -.219E+02 -.342E+01 0.445E+02 0.258E+02 -.649E+00 -.341E+01 -.381E+01 -.176E-03 -.304E-03 0.198E-03
0.170E+02 -.212E+02 0.214E+02 -.195E+02 0.245E+02 -.249E+02 0.246E+01 -.341E+01 0.361E+01 0.307E-03 0.740E-03 0.170E-03
0.303E+02 -.969E+01 0.181E+02 -.347E+02 0.124E+02 -.201E+02 0.431E+01 -.272E+01 0.201E+01 -.325E-03 0.239E-03 0.281E-03
0.895E+01 -.290E+02 0.901E+01 -.727E+01 0.345E+02 -.864E+01 -.169E+01 -.554E+01 -.309E+00 -.239E-03 0.572E-03 -.642E-03
-.148E+02 -.715E+01 -.369E+02 0.168E+02 0.785E+01 0.419E+02 -.200E+01 -.726E+00 -.499E+01 0.939E-04 0.484E-03 0.612E-03
-.378E+02 0.193E+02 -.116E+02 0.424E+02 -.211E+02 0.138E+02 -.452E+01 0.185E+01 -.222E+01 -.395E-04 0.395E-03 -.272E-03
-.294E+02 -.188E+02 -.101E+02 0.338E+02 0.218E+02 0.114E+02 -.440E+01 -.308E+01 -.120E+01 0.108E-03 0.741E-04 -.309E-03
-.383E+02 0.170E+02 0.951E+01 0.431E+02 -.187E+02 -.994E+01 -.477E+01 0.175E+01 0.386E+00 -.250E-03 -.258E-03 -.293E-03
0.200E+02 -.142E+02 -.412E+02 -.221E+02 0.149E+02 0.462E+02 0.208E+01 -.727E+00 -.502E+01 0.765E-03 0.437E-03 -.211E-03
0.114E+02 0.332E+02 -.189E+02 -.132E+02 -.375E+02 0.217E+02 0.178E+01 0.441E+01 -.281E+01 -.649E-03 -.497E-04 0.384E-03
0.464E+02 -.121E+02 0.367E+02 -.507E+02 0.121E+02 -.396E+02 0.430E+01 -.988E-01 0.293E+01 -.243E-04 0.623E-03 -.352E-03
-.106E+01 -.461E+02 0.158E+02 -.107E+01 0.509E+02 -.174E+02 0.215E+01 -.486E+01 0.166E+01 0.166E-04 0.996E-04 0.170E-03
0.140E+02 0.381E+02 0.263E+02 -.160E+02 -.419E+02 -.295E+02 0.194E+01 0.384E+01 0.322E+01 0.201E-04 0.529E-03 -.243E-03
0.252E+02 -.568E+02 -.468E+02 -.271E+02 0.620E+02 0.509E+02 0.193E+01 -.524E+01 -.415E+01 0.444E-04 0.427E-03 0.246E-04
0.290E+02 0.286E+02 0.524E+02 -.310E+02 -.322E+02 -.562E+02 0.199E+01 0.373E+01 0.387E+01 0.296E-03 -.309E-03 -.148E-03
-----------------------------------------------------------------------------------------------
0.406E+02 -.106E+03 -.179E+02 0.291E-12 -.142E-13 0.284E-12 -.406E+02 0.106E+03 0.179E+02 -.140E-01 -.130E-01 0.134E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.24456 6.46454 8.46598 -0.013271 -0.108334 0.038443
7.96219 5.56643 8.25330 -0.008078 -0.071108 -0.123574
3.72926 4.46412 -0.03954 -0.046879 0.151222 0.030806
2.03500 8.22377 2.56819 0.090384 -0.021836 0.019379
6.84655 8.37153 0.33128 0.051749 0.023543 0.014324
6.28572 5.48632 6.68843 0.010659 0.001463 -0.049716
2.18702 1.26499 5.14860 0.031327 -0.093297 -0.009286
5.32524 4.63606 2.70752 0.022142 -0.027011 -0.132388
5.42111 1.07715 9.45277 -0.094772 -0.005975 -0.031603
0.16953 4.87999 5.44905 0.009915 -0.054584 0.025625
4.42986 0.08258 6.91192 -0.107363 -0.017603 -0.076565
2.22036 2.51631 9.87555 -0.004903 -0.006378 -0.101300
9.95710 1.19438 8.96012 -0.021817 0.040623 -0.000764
8.62643 8.82312 4.20688 0.053788 -0.008265 0.073376
5.94503 1.72373 2.17617 0.010235 -0.054693 -0.024391
9.91048 7.00089 0.62860 -0.021892 0.042117 -0.039184
8.78487 3.52010 7.47569 0.051937 0.102676 0.071973
6.18512 2.54054 7.04199 -0.063295 0.004659 -0.031906
1.29373 2.02005 2.37713 -0.025245 0.079575 -0.210655
5.84592 8.19590 5.40941 -0.008427 0.009829 0.024824
0.23536 9.56199 6.51749 0.011816 0.010043 0.029176
4.96013 9.02226 2.64456 0.019160 -0.009402 0.019769
0.25138 6.97514 7.71964 -0.028071 -0.014409 -0.016792
8.33869 5.84910 3.17810 -0.002734 0.000146 -0.102359
9.17966 1.20734 1.80814 -0.069959 0.013145 0.028168
5.88368 7.40028 9.58450 -0.054306 0.094413 0.035061
3.95259 5.67420 9.03523 -0.045104 -0.027608 0.107868
4.89074 4.65798 1.09328 0.106512 -0.099005 -0.035216
2.04256 1.08027 3.52316 0.000165 -0.137372 -0.044359
2.23936 1.59535 1.07873 -0.011525 0.190997 -0.095278
3.71438 2.99862 9.27777 -0.194017 -0.191074 0.072777
5.57668 3.99230 6.60840 -0.093902 0.037002 -0.060619
6.10180 8.24080 1.79324 0.043013 0.060699 -0.063133
6.23697 6.60777 5.47834 -0.068904 -0.014822 -0.013226
4.20758 0.41700 8.50572 -0.008316 -0.014950 -0.058473
5.07789 1.60239 0.79120 0.018953 0.009766 -0.007175
8.33216 7.45685 3.39722 -0.060543 0.018178 0.027397
6.14822 2.32700 8.65207 0.015098 0.012790 0.043459
5.41486 1.28854 6.34657 0.052200 -0.042057 0.001749
0.41376 6.53915 9.31334 -0.014737 -0.056404 -0.006331
1.37955 1.61903 8.79432 0.094314 0.069292 0.050868
8.77129 6.95619 7.56083 0.011377 -0.049642 -0.014207
1.02367 7.86173 1.30019 -0.035260 -0.009264 -0.019412
7.74789 2.53789 6.59174 0.029183 -0.007067 0.061900
9.17647 2.63726 8.82022 0.035646 -0.011316 -0.062120
6.82845 5.29268 2.87396 0.084966 -0.014937 -0.038301
4.81344 8.35676 4.14185 -0.016802 0.057823 -0.016123
5.04632 8.69046 6.79220 0.001159 0.107730 0.002567
9.85559 8.58723 5.28238 0.008602 0.121888 0.052508
3.48686 8.86129 1.93633 -0.001948 -0.070687 -0.018082
5.59046 0.33780 2.96159 0.007854 0.013466 -0.003237
0.80545 5.93503 6.54860 -0.021650 0.041455 0.052677
10.03185 3.56592 6.40303 -0.075605 0.036075 0.078606
8.97434 5.22131 4.58154 0.034520 -0.002290 0.013117
2.90518 2.73763 5.37753 0.037177 0.105359 0.005701
9.64691 0.62051 0.32013 -0.028948 0.031820 0.009373
6.72224 9.96172 9.57842 0.018790 -0.055842 0.074669
9.30378 0.01800 3.17611 0.032255 0.030147 0.028367
1.91545 4.26730 0.27396 0.112701 -0.096359 0.044199
9.22607 10.10923 7.81652 -0.018439 0.034846 0.045010
3.98452 5.55139 3.61770 -0.086526 -0.015518 -0.142048
7.21938 9.35165 5.24104 0.025373 0.004394 -0.046024
9.44243 5.53902 1.70673 0.034777 0.001188 -0.038347
8.55603 8.06656 0.39062 0.008839 -0.045479 0.019681
3.16631 0.01792 5.77984 0.064640 0.043281 0.103818
1.38239 4.40802 4.35411 0.009400 0.028886 0.007711
1.17266 8.42817 7.44087 -0.073342 0.039633 0.025284
5.35894 2.98447 3.15899 0.063653 -0.090318 0.009903
7.63134 1.98027 1.70903 0.003545 0.003069 0.011771
0.71205 0.94241 5.89661 0.063708 -0.024595 0.014584
3.70783 5.05267 4.97313 0.009495 0.068608 0.026931
2.65914 4.01849 4.93463 0.061806 0.105773 0.104131
8.97676 8.99608 0.21756 -0.039323 -0.022514 0.030817
3.20198 9.33981 5.19448 0.016258 -0.011415 -0.010827
2.06342 8.16704 7.01171 0.049270 0.018290 0.055934
5.02896 2.73802 4.09510 0.019481 0.013808 -0.068489
7.64770 2.70600 0.97580 -0.038807 -0.045434 0.052876
0.02267 1.69274 5.97275 0.015278 0.045698 0.062060
6.86797 9.60588 8.54731 0.007251 -0.007572 -0.003441
9.43187 0.76436 3.99175 0.042443 -0.063305 0.048808
1.43576 4.93430 9.70512 -0.084496 -0.095806 0.158341
8.35802 0.48261 7.41668 -0.012473 0.008415 -0.026126
4.30606 6.58922 3.66951 -0.011864 0.002834 0.057039
7.61960 9.49576 6.24929 -0.028694 -0.025063 -0.037187
0.21403 5.16026 2.15013 0.016630 -0.015382 -0.021262
7.59834 0.40913 9.81462 0.035288 -0.024731 0.006139
0.18221 9.79719 3.06904 0.010216 0.021531 -0.038745
1.50028 4.40674 1.27208 0.021048 -0.005250 -0.021347
8.88186 9.24185 8.38785 -0.026768 0.042127 -0.031276
3.07679 5.56457 2.97307 -0.015159 -0.072004 -0.007441
6.79390 0.14417 4.91072 0.026760 -0.026636 -0.001771
9.04365 4.74655 1.05500 0.005368 -0.020097 0.035989
3.40602 5.83145 5.56917 -0.024304 -0.052334 -0.044626
1.02147 3.68686 3.67054 -0.009656 0.056723 0.029184
-----------------------------------------------------------------------------------
total drift: -0.002211 -0.012771 0.030249
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.7821203377 eV
energy without entropy= -629.7267379574 energy(sigma->0) = -629.76365954
d Force = 0.2713755E-01[ 0.186E-01, 0.356E-01] d Energy = 0.2725817E-01-0.121E-03
d Force =-0.4741051E-01[ 0.791E-01,-0.174E+00] d Ewald =-0.4742037E-01 0.986E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.027258 1 .order -0.027138 -0.035626 -0.018649
(g-gl).g = 0.724E-01 g.g = 0.722E-01 gl.gl = 0.651E-01
g(Force) = 0.722E-01 g(Stress)= 0.000E+00 ortho =-0.897E-03
gamma = 1.11239
trial = 0.50002
opt step = 1.00591 (harmonic = 1.04930) maximal distance =0.05916010
next E = -629.791679 (d E = -0.03682)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.3443975E-01 (-0.2498272E+01)
number of electron 379.0000143 magnetization
augmentation part 18.6718940 magnetization
free energy = -0.629747689032E+03 energy without entropy= -0.629692281650E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 2) ---------------------------------------
eigenvalue-minimisations : 4408
total energy-change (2. order) :-0.4814347E-01 (-0.5392309E-01)
number of electron 379.0000144 magnetization
augmentation part 18.6779154 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8264
0.8264
free energy = -0.629795832500E+03 energy without entropy= -0.629740432240E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 3) ---------------------------------------
eigenvalue-minimisations : 4616
total energy-change (2. order) : 0.3008453E-02 (-0.9008256E-03)
number of electron 379.0000144 magnetization
augmentation part 18.6746155 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4783
1.0116 1.9451
free energy = -0.629792824047E+03 energy without entropy= -0.629737422420E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 4) ---------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) : 0.1326728E-02 (-0.9466227E-03)
number of electron 379.0000144 magnetization
augmentation part 18.6711937 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2769
2.1268 0.9440 0.7599
free energy = -0.629791497318E+03 energy without entropy= -0.629736091979E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 5) ---------------------------------------
eigenvalue-minimisations : 4360
total energy-change (2. order) :-0.6001162E-04 (-0.2310915E-03)
number of electron 379.0000144 magnetization
augmentation part 18.6720247 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2448
2.3109 0.8800 0.8943 0.8943
free energy = -0.629791557330E+03 energy without entropy= -0.629736154550E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 6) ---------------------------------------
eigenvalue-minimisations : 4496
total energy-change (2. order) : 0.4224420E-04 (-0.7335952E-04)
number of electron 379.0000144 magnetization
augmentation part 18.6723763 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2593
2.2922 1.0439 1.0439 0.9582 0.9582
free energy = -0.629791515086E+03 energy without entropy= -0.629736114425E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 7) ---------------------------------------
eigenvalue-minimisations : 4280
total energy-change (2. order) : 0.8619161E-05 (-0.8071742E-05)
number of electron 379.0000144 magnetization
augmentation part 18.6723763 magnetization
free energy = -0.629791506467E+03 energy without entropy= -0.629736105774E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.6603 2 -84.9492 3 -86.6202 4 -86.0953 5 -86.4844
6 -86.3461 7 -86.3734 8 -86.2462 9 -86.5353 10 -86.7006
11 -87.0243 12 -86.4405 13 -86.5547 14 -85.8631 15 -86.6387
16 -86.5191 17 -86.2632 18 -86.7847 19 -85.9835 20 -86.7187
21 -85.8692 22 -87.0521 23 -86.6305 24 -86.5585 25 -86.2814
26 -73.0429 27 -73.1213 28 -72.8177 29 -72.7334 30 -72.5444
31 -72.4467 32 -72.8924 33 -72.7495 34 -73.0790 35 -72.8629
36 -72.6075 37 -72.5371 38 -72.5883 39 -73.0112 40 -72.5626
41 -72.7431 42 -72.1849 43 -72.6902 44 -72.6126 45 -72.5973
46 -72.6199 47 -73.0681 48 -73.1582 49 -72.1709 50 -72.7546
51 -72.8985 52 -72.7048 53 -72.5954 54 -72.7469 55 -73.0287
56 -73.0121 57 -49.9619 58 -50.2740 59 -49.9517 60 -49.9826
61 -50.6993 62 -49.9424 63 -50.1762 64 -64.8970 65 -65.0539
66 -64.7921 67 -64.6970 68 -64.7974 69 -65.3271 70 -64.6569
71 -64.7621 72 -29.9723 73 -35.6909 74 -36.0780 75 -35.7802
76 -35.6803 77 -36.1158 78 -35.6059 79 -34.4402 80 -34.5716
81 -33.9961 82 -34.4057 83 -34.0664 84 -34.4339 85 -34.3389
86 -34.3494 87 -34.5121 88 -34.2510 89 -34.2557 90 -33.7551
91 -34.2326 92 -34.1802 93 -35.3875 94 -35.3849
E-fermi : 4.3168 XC(G=0): -9.0492 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2857 2.00000
2 -18.0527 2.00000
3 -17.8365 2.00000
4 -17.7401 2.00000
5 -17.6360 2.00000
6 -17.6300 2.00000
7 -17.5873 2.00000
8 -17.4528 2.00000
9 -17.3697 2.00000
10 -17.2479 2.00000
11 -17.1719 2.00000
12 -17.1207 2.00000
13 -17.0890 2.00000
14 -16.9005 2.00000
15 -16.8663 2.00000
16 -16.8390 2.00000
17 -16.8173 2.00000
18 -16.7580 2.00000
19 -16.7359 2.00000
20 -16.6639 2.00000
21 -16.6257 2.00000
22 -16.5367 2.00000
23 -16.5132 2.00000
24 -16.4013 2.00000
25 -16.3831 2.00000
26 -16.3739 2.00000
27 -16.3048 2.00000
28 -16.2419 2.00000
29 -16.2238 2.00000
30 -16.2071 2.00000
31 -15.8802 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4331.69390 -4003.64955 -3539.54064 492.28618 -321.71763 219.34971
Hartree 2554.12049 2640.97429 2936.55225 67.78151 -234.80512 65.29948
E(xc) -1642.49848 -1641.69300 -1642.04515 0.50586 -0.31784 0.63909
Local -3503.30648 -3847.46003 -4610.02386 -517.75536 554.03006 -262.52422
n-local -107.15809 -101.54108 -95.66242 14.87113 0.66241 -2.94978
augment 91.35615 88.59965 86.20155 -3.70852 -0.54292 -0.70438
Kinetic 6467.28489 6393.45391 6389.75549 -63.26753 0.51358 -25.72938
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 5.4822446 6.0618613 2.6148852 -9.2867331 -2.1774598 -6.6194773
in kB 8.3750588 9.2605217 3.9946808 -14.1870605 -3.3264393 -10.1123747
external PRESSURE = 7.2100871 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.554E+02 0.622E+02 -.582E+01 -.593E+02 -.586E+02 0.117E+02 0.406E+01 -.340E+01 -.558E+01 -.313E-02 -.342E-02 0.221E-02
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0.102E+02 0.124E+02 -.487E+02 -.125E+02 -.140E+02 0.550E+02 0.227E+01 0.169E+01 -.645E+01 0.463E-04 -.382E-03 0.604E-03
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0.302E+02 -.957E+01 0.184E+02 -.346E+02 0.123E+02 -.204E+02 0.431E+01 -.271E+01 0.204E+01 -.343E-03 0.237E-03 0.317E-03
0.927E+01 -.291E+02 0.912E+01 -.761E+01 0.347E+02 -.876E+01 -.165E+01 -.558E+01 -.304E+00 -.251E-03 0.628E-03 -.647E-03
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0.194E+02 -.142E+02 -.413E+02 -.214E+02 0.149E+02 0.463E+02 0.196E+01 -.683E+00 -.504E+01 0.781E-03 0.456E-03 -.229E-03
0.113E+02 0.331E+02 -.189E+02 -.131E+02 -.374E+02 0.216E+02 0.175E+01 0.438E+01 -.280E+01 -.662E-03 -.458E-04 0.378E-03
0.464E+02 -.119E+02 0.367E+02 -.508E+02 0.118E+02 -.397E+02 0.432E+01 -.596E-01 0.297E+01 -.281E-04 0.664E-03 -.381E-03
-.122E+01 -.462E+02 0.156E+02 -.892E+00 0.511E+02 -.173E+02 0.213E+01 -.487E+01 0.165E+01 -.250E-05 0.842E-04 0.243E-03
0.137E+02 0.381E+02 0.260E+02 -.156E+02 -.420E+02 -.292E+02 0.190E+01 0.389E+01 0.319E+01 0.290E-04 0.548E-03 -.325E-03
0.256E+02 -.570E+02 -.463E+02 -.276E+02 0.621E+02 0.502E+02 0.198E+01 -.521E+01 -.406E+01 0.401E-04 0.481E-03 0.882E-04
0.290E+02 0.285E+02 0.521E+02 -.310E+02 -.322E+02 -.560E+02 0.198E+01 0.372E+01 0.386E+01 0.327E-03 -.327E-03 -.127E-03
-----------------------------------------------------------------------------------------------
0.398E+02 -.107E+03 -.186E+02 -.163E-12 -.341E-12 -.782E-13 -.397E+02 0.107E+03 0.186E+02 -.144E-01 -.141E-01 0.142E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.25508 6.45682 8.47072 -0.002091 -0.095279 0.064409
7.95836 5.57288 8.24632 -0.015775 -0.035194 -0.162135
3.73720 4.45779 -0.04322 -0.063541 0.190474 0.068950
2.03183 8.21947 2.55334 0.107351 -0.015617 0.121180
6.84430 8.36861 0.33452 0.039221 0.080900 0.043614
6.28182 5.48648 6.67867 -0.000187 0.034900 -0.048617
2.19147 1.26838 5.15181 -0.044904 -0.171200 -0.010856
5.32859 4.63747 2.70180 0.048436 -0.035004 -0.107620
5.41811 1.07470 9.45135 -0.051896 0.063373 0.117551
0.17372 4.87825 5.45007 -0.040523 -0.070119 0.016835
4.43258 0.08109 6.91478 -0.196725 -0.032041 -0.311017
2.21475 2.52222 9.88023 0.009798 0.014603 -0.135891
9.94846 1.20203 8.96293 -0.031969 0.056593 0.029157
8.62916 8.81972 4.20657 0.107114 -0.058403 0.049373
5.93915 1.72113 2.17615 0.026354 0.066343 0.124238
9.90762 6.99548 0.62059 -0.086190 -0.058946 0.026983
8.78611 3.52753 7.48110 0.049482 0.082047 0.032503
6.18405 2.54054 7.04355 -0.029566 0.106901 -0.010052
1.28412 2.01923 2.38272 -0.016734 0.090746 -0.215352
5.84293 8.19543 5.40366 -0.019150 0.038753 0.030486
0.23587 9.56780 6.51924 -0.009771 0.022407 0.129509
4.95514 9.02235 2.64430 0.045603 0.037126 0.054219
0.24937 6.97554 7.71426 -0.017613 0.034013 0.023472
8.34558 5.84423 3.17608 -0.057118 -0.065469 -0.106475
9.17310 1.20383 1.81165 0.011397 0.011218 0.031085
5.86990 7.40081 9.60034 -0.105487 0.002088 -0.059564
3.95908 5.65967 9.02665 0.017353 0.055493 0.042526
4.90113 4.65699 1.08514 0.130754 -0.108845 0.020809
2.04491 1.08666 3.52684 -0.018185 -0.154982 -0.079714
2.22828 1.60163 1.08082 0.006152 0.155139 -0.034077
3.71370 2.99333 9.28021 -0.245474 -0.285623 0.054561
5.56940 3.99242 6.60895 -0.042204 -0.010179 -0.040842
6.10361 8.24484 1.80115 0.109446 0.052939 -0.115065
6.23329 6.60820 5.46711 -0.058724 -0.073480 0.029950
4.20958 0.41320 8.50414 -0.075321 0.001636 0.012958
5.07446 1.60078 0.79374 0.008514 -0.042455 -0.175841
8.34613 7.44948 3.39635 -0.064994 0.147710 0.065379
6.14538 2.32809 8.65590 0.022307 -0.001112 -0.033346
5.41493 1.28991 6.34592 0.044476 -0.091563 0.020275
0.40535 6.52996 9.30633 0.004660 -0.062306 -0.023308
1.37109 1.62417 8.80178 0.114933 0.100054 0.013870
8.77052 6.96309 7.55642 -0.055825 -0.079232 -0.018062
1.02131 7.85017 1.29097 0.001516 0.043212 -0.060933
7.74913 2.54643 6.59462 -0.027605 -0.001568 0.084662
9.16776 2.64780 8.82908 0.074884 -0.073773 -0.038299
6.83488 5.28674 2.87021 0.088449 0.019012 -0.030628
4.80611 8.35344 4.13918 -0.021300 0.088750 0.020191
5.05010 8.69157 6.79029 0.016466 0.093970 -0.015346
9.85768 8.59399 5.28620 -0.024926 0.080325 0.001107
3.48628 8.85927 1.93217 -0.044196 -0.068426 -0.077049
5.57997 0.34036 2.96575 -0.003983 -0.046261 0.008425
0.80643 5.94135 6.54375 -0.014793 -0.016508 0.005851
10.03841 3.56744 6.41303 -0.095834 0.094178 0.059429
8.97724 5.21689 4.58043 0.083356 -0.044481 0.075244
2.91353 2.73723 5.37590 0.053274 0.209489 0.021984
9.64208 0.62330 0.32245 -0.042612 0.017769 -0.021392
6.71853 9.95815 9.57669 0.100969 -0.031907 0.089378
9.30800 0.01292 3.17608 0.037621 0.016597 0.002590
1.92615 4.27572 0.28247 0.050830 -0.100643 0.080826
9.22002 10.11963 7.81591 0.018995 -0.059516 0.044850
3.98483 5.55186 3.60893 -0.049511 -0.067514 -0.100826
7.22032 9.34765 5.23465 -0.007122 -0.003838 0.022949
9.44539 5.53229 1.70589 0.079078 0.033563 -0.111542
8.55404 8.06182 0.38971 0.011794 0.048931 -0.009273
3.16133 0.01382 5.78279 0.194768 0.166606 0.279222
1.38489 4.40546 4.35523 0.052759 0.029012 0.045899
1.16786 8.42984 7.44570 -0.277622 0.147149 0.112195
5.35524 2.98840 3.15918 0.062330 -0.213934 0.023671
7.62904 1.97725 1.71705 -0.099447 -0.013919 0.018685
0.71482 0.94723 5.90164 0.137777 0.000128 -0.031622
3.70926 5.05520 4.96746 0.032192 0.199352 0.060388
2.66508 4.01940 4.93275 0.008700 0.031999 0.100284
8.97538 8.99314 0.21434 -0.071416 -0.091742 0.046738
3.20648 9.34247 5.19416 0.017990 -0.115401 -0.092259
2.06053 8.17916 7.02805 0.258204 -0.041357 -0.033590
5.02910 2.74209 4.09926 0.048216 0.045349 -0.162083
7.64174 2.70173 0.98395 -0.016838 -0.011510 0.024042
0.02733 1.69851 5.97415 -0.016370 0.063898 0.076857
6.86633 9.60335 8.54430 -0.007790 -0.008572 0.033965
9.44131 0.75976 3.99017 0.047841 -0.074025 0.061701
1.43498 4.95143 9.72834 -0.048318 -0.120208 0.171246
8.35375 0.49146 7.41122 -0.026476 0.004025 -0.026305
4.29666 6.59112 3.65904 0.007780 0.040581 0.058070
7.61819 9.48560 6.24659 -0.041628 -0.022574 -0.082369
0.22193 5.16519 2.14904 0.016305 -0.017679 -0.024398
7.59791 0.40523 9.81226 -0.028240 -0.057215 -0.002966
0.18579 9.78963 3.05962 -0.018728 0.032282 -0.024912
1.53003 4.40684 1.29132 0.020051 -0.013926 -0.054497
8.87691 9.25024 8.38933 -0.013122 0.102634 -0.081332
3.08102 5.55575 2.96313 -0.080998 -0.073705 -0.033937
6.79946 0.14248 4.90624 0.021496 -0.013627 -0.000307
9.05504 4.73142 1.05949 0.001112 -0.015753 0.038480
3.39676 5.83853 5.55684 0.007796 -0.130332 -0.099145
1.02561 3.68337 3.67184 -0.027059 0.042699 0.010022
-----------------------------------------------------------------------------------
total drift: -0.000961 0.003486 0.017278
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.7915064667 eV
energy without entropy= -629.7361057742 energy(sigma->0) = -629.77303957
d Force = 0.9686061E-02[ 0.504E-03, 0.189E-01] d Energy = 0.9386129E-02 0.300E-03
d Force = 0.2093372E+00[ 0.339E+00, 0.800E-01] d Ewald = 0.2093898E+00-0.526E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.1291869E-01 (-0.2209976E+01)
number of electron 379.0000104 magnetization
augmentation part 18.6735168 magnetization
free energy = -0.629778596392E+03 energy without entropy= -0.629723173036E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 2) ---------------------------------------
eigenvalue-minimisations : 4456
total energy-change (2. order) :-0.4259056E-01 (-0.4794190E-01)
number of electron 379.0000105 magnetization
augmentation part 18.6769317 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8315
0.8315
free energy = -0.629821186951E+03 energy without entropy= -0.629765772688E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 3) ---------------------------------------
eigenvalue-minimisations : 4600
total energy-change (2. order) : 0.2612141E-02 (-0.8266482E-03)
number of electron 379.0000105 magnetization
augmentation part 18.6744794 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4574
1.0216 1.8932
free energy = -0.629818574810E+03 energy without entropy= -0.629763160227E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 4) ---------------------------------------
eigenvalue-minimisations : 4448
total energy-change (2. order) : 0.1177849E-02 (-0.8334163E-03)
number of electron 379.0000105 magnetization
augmentation part 18.6718547 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2798
2.1255 0.9431 0.7707
free energy = -0.629817396962E+03 energy without entropy= -0.629761978936E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 5) ---------------------------------------
eigenvalue-minimisations : 4440
total energy-change (2. order) :-0.3457322E-04 (-0.1851982E-03)
number of electron 379.0000104 magnetization
augmentation part 18.6725496 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2794
2.3355 0.8799 0.9511 0.9511
free energy = -0.629817431535E+03 energy without entropy= -0.629762016000E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 6) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) : 0.3237245E-04 (-0.7446364E-04)
number of electron 379.0000105 magnetization
augmentation part 18.6728771 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2668
2.2894 1.0564 1.0564 0.9660 0.9660
free energy = -0.629817399162E+03 energy without entropy= -0.629761985869E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 7) ---------------------------------------
eigenvalue-minimisations : 4232
total energy-change (2. order) : 0.7833431E-05 (-0.8141144E-05)
number of electron 379.0000105 magnetization
augmentation part 18.6728771 magnetization
free energy = -0.629817391329E+03 energy without entropy= -0.629761977765E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.6456 2 -84.9675 3 -86.6192 4 -86.0974 5 -86.4792
6 -86.3433 7 -86.3818 8 -86.2615 9 -86.5226 10 -86.6991
11 -87.0019 12 -86.4130 13 -86.5573 14 -85.8548 15 -86.6394
16 -86.5194 17 -86.2737 18 -86.7829 19 -85.9771 20 -86.7229
21 -85.8705 22 -87.0621 23 -86.6269 24 -86.5653 25 -86.2765
26 -73.0223 27 -73.1262 28 -72.8399 29 -72.7116 30 -72.5381
31 -72.4361 32 -72.8829 33 -72.7549 34 -73.0786 35 -72.8361
36 -72.6078 37 -72.5361 38 -72.5722 39 -72.9919 40 -72.5719
41 -72.7382 42 -72.1968 43 -72.6910 44 -72.6058 45 -72.6135
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4335.70205 -4004.16771 -3534.39923 495.75832 -320.48929 219.15761
Hartree 2547.70076 2643.13966 2941.36417 69.92769 -233.72698 65.81690
E(xc) -1642.55408 -1641.74773 -1642.11467 0.50757 -0.31060 0.64808
Local -3492.61150 -3849.56700 -4620.07096 -523.38178 551.59982 -262.84539
n-local -106.83395 -101.67690 -95.52704 14.82657 0.63891 -3.09216
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Kinetic 6467.11695 6394.07623 6390.09254 -63.17999 0.17927 -25.60983
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 5.8144016 6.0703367 2.9483303 -9.2452830 -2.6618561 -6.6086378
in kB 8.8824850 9.2734693 4.5040748 -14.1237384 -4.0664368 -10.0958156
external PRESSURE = 7.5533430 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.135E+02 0.383E+02 0.257E+02 -.154E+02 -.422E+02 -.288E+02 0.187E+01 0.393E+01 0.316E+01 0.205E-04 0.680E-03 0.227E-03
0.262E+02 -.575E+02 -.461E+02 -.283E+02 0.627E+02 0.501E+02 0.208E+01 -.527E+01 -.406E+01 -.866E-04 -.460E-04 -.756E-03
0.290E+02 0.285E+02 0.519E+02 -.310E+02 -.322E+02 -.557E+02 0.197E+01 0.370E+01 0.384E+01 0.872E-04 0.284E-03 -.238E-03
-----------------------------------------------------------------------------------------------
0.384E+02 -.106E+03 -.185E+02 0.242E-12 -.611E-12 0.561E-12 -.384E+02 0.106E+03 0.185E+02 -.674E-02 -.238E-02 0.155E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.26454 6.44814 8.47616 0.066525 -0.047717 0.049641
7.95461 5.57808 8.23711 -0.043448 -0.005703 -0.169412
3.74324 4.45549 -0.04532 -0.060576 0.055264 0.065929
2.03089 8.21530 2.54208 0.059541 -0.026424 0.144510
6.84297 8.36741 0.33824 -0.003226 0.070013 -0.022707
6.27828 5.48725 6.66897 -0.054885 0.014972 -0.014912
2.19469 1.26837 5.15452 0.001368 -0.028373 -0.074490
5.33248 4.63812 2.69470 0.071092 -0.090027 -0.004631
5.41448 1.07363 9.45217 -0.000084 0.021594 0.035108
0.17678 4.87543 5.45130 -0.013740 -0.033448 0.006420
4.43151 0.07916 6.91179 -0.031972 0.055706 -0.118110
2.20985 2.52783 9.88201 0.012272 0.036267 -0.076406
9.94008 1.20996 8.96599 0.044651 0.019030 0.050096
8.63354 8.81559 4.20718 0.086721 -0.010408 0.027216
5.93430 1.71998 2.17837 0.001404 0.050837 0.102964
9.90349 6.98954 0.61383 -0.069509 -0.087013 0.052611
8.78811 3.53571 7.48657 -0.025803 0.010433 0.021901
6.18256 2.54245 7.04478 -0.023789 0.077840 0.010947
1.27514 2.02011 2.38391 0.014646 0.063716 -0.114871
5.83988 8.19570 5.39901 -0.002219 0.018498 0.044050
0.23616 9.57345 6.52315 -0.070845 0.073664 0.142963
4.95145 9.02310 2.64502 0.049008 0.018512 -0.013424
0.24724 6.97650 7.70983 -0.039984 0.027571 0.046759
8.35078 5.83866 3.17235 0.003031 -0.009601 -0.015004
9.16738 1.20087 1.81537 0.055912 0.012411 0.008112
5.85556 7.40133 9.61359 -0.094000 -0.022152 -0.087497
3.96525 5.64754 9.01966 0.023565 0.096379 0.001093
4.91285 4.65415 1.07815 0.119479 -0.114702 0.000746
2.04672 1.08967 3.52873 -0.047842 -0.123827 -0.103932
2.21839 1.61009 1.08210 0.032419 0.092386 0.013696
3.70868 2.98344 9.28340 -0.155694 -0.171737 0.045338
5.56207 3.99234 6.60872 0.004626 -0.002078 -0.033103
6.10721 8.24944 1.80623 0.081897 0.063756 -0.048613
6.22890 6.60728 5.45750 -0.057355 -0.038820 0.020702
4.21003 0.40979 8.50295 -0.091099 -0.003174 -0.021724
5.07152 1.59857 0.79289 0.029660 -0.028816 -0.056081
8.35759 7.44546 3.39674 -0.071988 0.057314 0.036367
6.14321 2.32906 8.65877 0.015393 -0.011463 -0.078746
5.41579 1.28950 6.34570 0.062163 -0.075641 0.035730
0.39785 6.52054 9.29958 0.009898 -0.064323 -0.020577
1.36551 1.63061 8.80876 -0.002338 0.058836 -0.071587
8.76883 6.96790 7.55212 -0.088598 -0.084060 -0.023716
1.01920 7.84051 1.28155 0.050212 0.083052 -0.046731
7.74977 2.55411 6.59874 -0.040960 0.031271 0.104901
9.16122 2.65600 8.83640 0.081980 -0.063542 -0.027468
6.84229 5.28172 2.86627 0.005924 0.007661 -0.038722
4.79911 8.35203 4.13713 -0.030713 0.096655 0.062046
5.05381 8.69425 6.78828 0.025280 0.038034 -0.051216
9.85912 8.60154 5.28968 0.003263 0.044218 0.011287
3.48497 8.85622 1.92703 -0.003653 -0.054533 -0.095530
5.57042 0.34184 2.96965 -0.003730 -0.050881 0.010969
0.80704 5.94678 6.53948 -0.012439 -0.046568 -0.022257
10.04262 3.57049 6.42314 -0.072486 0.099341 0.029277
8.98136 5.21209 4.58078 0.039304 -0.036808 0.021073
2.92202 2.74062 5.37483 0.021482 0.071903 0.036364
9.63695 0.62613 0.32417 -0.054744 0.012637 -0.024354
6.71698 9.95436 9.57672 0.074772 0.010751 0.044096
9.31248 0.00864 3.17610 0.016153 -0.002945 -0.005124
1.93672 4.28154 0.29162 -0.021619 -0.055918 0.078735
9.21490 10.12797 7.81616 0.022611 0.000840 -0.018425
3.98424 5.55108 3.59920 0.031320 -0.027205 -0.003254
7.22104 9.34397 5.22929 -0.024673 -0.033749 0.012316
9.44948 5.52681 1.70312 0.082097 0.029280 -0.113436
8.55245 8.05842 0.38872 -0.020907 0.017312 -0.013299
3.16031 0.01311 5.79046 0.085375 -0.015804 0.019994
1.38809 4.40367 4.35707 0.045361 0.023103 0.063758
1.15855 8.43398 7.45208 0.010815 0.085418 0.045709
5.35300 2.98812 3.15978 0.081200 -0.103553 -0.079588
7.62519 1.97427 1.72462 -0.132939 -0.031626 0.024871
0.71978 0.95160 5.90561 0.038776 0.052866 0.000235
3.71113 5.06105 4.96342 0.069863 0.078020 -0.062047
2.67059 4.02080 4.93284 -0.003442 0.040335 0.070737
8.97285 8.98884 0.21228 -0.050032 -0.060680 0.040387
3.21087 9.34280 5.19222 0.006305 0.039751 0.018037
2.06254 8.18936 7.04220 0.061495 0.011307 0.065478
5.03010 2.74658 4.10012 0.019406 0.027249 -0.093393
7.63605 2.69767 0.99175 -0.003731 0.017751 -0.005064
0.03126 1.70486 5.97679 0.040024 0.003586 0.072637
6.86472 9.60092 8.54219 -0.024561 -0.003757 0.084309
9.45070 0.75428 3.98984 0.054473 -0.072420 0.072069
1.43341 4.96475 9.75238 -0.012851 -0.133127 0.169793
8.34942 0.49953 7.40582 0.001732 -0.021064 -0.005892
4.28830 6.59357 3.65062 0.004723 0.006091 0.024641
7.61618 9.47602 6.24267 -0.034636 -0.008427 -0.063726
0.22936 5.16932 2.14762 0.016057 -0.013062 -0.030290
7.59702 0.40069 9.81007 -0.022627 -0.046612 0.005317
0.18870 9.78339 3.05067 -0.021804 0.036005 -0.016643
1.55727 4.40669 1.30773 0.005497 -0.023309 -0.037756
8.87219 9.25966 8.38921 -0.027352 0.075819 -0.070004
3.08338 5.54646 2.95353 -0.140246 -0.074482 -0.059326
6.80487 0.14070 4.90219 0.014634 0.003963 0.001804
9.06534 4.71746 1.06422 -0.002995 -0.015674 0.027486
3.38854 5.84259 5.54393 -0.020409 -0.006606 -0.036810
1.02887 3.68099 3.67319 -0.022862 0.042641 0.008677
-----------------------------------------------------------------------------------
total drift: -0.012000 -0.008300 0.016257
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.8173913291 eV
energy without entropy= -629.7619777648 energy(sigma->0) = -629.79892014
d Force = 0.2602557E-01[ 0.178E-01, 0.343E-01] d Energy = 0.2588486E-01 0.141E-03
d Force =-0.6152221E+00[-0.487E+00,-0.743E+00] d Ewald =-0.6151639E+00-0.582E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.025885 1 .order -0.026026 -0.034281 -0.017770
(g-gl).g = 0.889E-01 g.g = 0.911E-01 gl.gl = 0.722E-01
g(Force) = 0.911E-01 g(Stress)= 0.000E+00 ortho = 0.997E-03
gamma = 1.23071
trial = 0.37136
opt step = 0.82201 (harmonic = 0.77101) maximal distance =0.06029326
next E = -629.827922 (d E = -0.03642)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.4849636E-01 (-0.3254126E+01)
number of electron 379.0000065 magnetization
augmentation part 18.6729883 magnetization
free energy = -0.629768902805E+03 energy without entropy= -0.629713463108E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 2) ---------------------------------------
eigenvalue-minimisations : 4448
total energy-change (2. order) :-0.6292453E-01 (-0.7087227E-01)
number of electron 379.0000065 magnetization
augmentation part 18.6784300 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8307
0.8307
free energy = -0.629831827339E+03 energy without entropy= -0.629776397867E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 3) ---------------------------------------
eigenvalue-minimisations : 4600
total energy-change (2. order) : 0.3871863E-02 (-0.1227540E-02)
number of electron 379.0000065 magnetization
augmentation part 18.6748083 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4523
1.0221 1.8826
free energy = -0.629827955476E+03 energy without entropy= -0.629772525864E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 4) ---------------------------------------
eigenvalue-minimisations : 4448
total energy-change (2. order) : 0.1752554E-02 (-0.1225678E-02)
number of electron 379.0000065 magnetization
augmentation part 18.6709560 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2795
2.1209 0.9410 0.7767
free energy = -0.629826202922E+03 energy without entropy= -0.629770769371E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 5) ---------------------------------------
eigenvalue-minimisations : 4456
total energy-change (2. order) :-0.5055466E-04 (-0.2715359E-03)
number of electron 379.0000065 magnetization
augmentation part 18.6719247 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2802
2.3336 0.8795 0.9539 0.9539
free energy = -0.629826253477E+03 energy without entropy= -0.629770822816E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 6) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.4522603E-04 (-0.1088492E-03)
number of electron 379.0000065 magnetization
augmentation part 18.6724178 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2676
2.2883 1.0573 1.0573 0.9675 0.9675
free energy = -0.629826208251E+03 energy without entropy= -0.629770780226E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 7) ---------------------------------------
eigenvalue-minimisations : 4320
total energy-change (2. order) : 0.1153899E-04 (-0.1188859E-04)
number of electron 379.0000065 magnetization
augmentation part 18.6728052 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3287
2.5360 1.5969 0.9411 0.9411 1.1490 0.8084
free energy = -0.629826196712E+03 energy without entropy= -0.629770768322E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 8) ---------------------------------------
eigenvalue-minimisations : 3032
total energy-change (2. order) :-0.1741537E-05 (-0.2551878E-05)
number of electron 379.0000065 magnetization
augmentation part 18.6728052 magnetization
free energy = -0.629826198453E+03 energy without entropy= -0.629770770207E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
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6 -86.3393 7 -86.3920 8 -86.2812 9 -86.5055 10 -86.6987
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21 -85.8725 22 -87.0745 23 -86.6237 24 -86.5749 25 -86.2710
26 -72.9937 27 -73.1314 28 -72.8661 29 -72.6850 30 -72.5309
31 -72.4227 32 -72.8703 33 -72.7612 34 -73.0781 35 -72.8022
36 -72.6075 37 -72.5362 38 -72.5516 39 -72.9678 40 -72.5835
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46 -72.6554 47 -73.1062 48 -73.1373 49 -72.1771 50 -72.7883
51 -72.9135 52 -72.7137 53 -72.6420 54 -72.7301 55 -72.9958
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61 -50.7177 62 -49.9406 63 -50.1832 64 -64.9262 65 -65.1030
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86 -34.3263 87 -34.5092 88 -34.2479 89 -34.2715 90 -33.8269
91 -34.2441 92 -34.1958 93 -35.4436 94 -35.3501
E-fermi : 4.3440 XC(G=0): -9.0476 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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soft charge-density along one line, spin component 1
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total charge-density along one line
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4340.41168 -4005.15220 -3528.30217 499.73439 -318.82720 218.79778
Hartree 2539.93216 2645.55203 2947.11173 72.47381 -232.26558 66.41865
E(xc) -1642.60231 -1641.79509 -1642.17984 0.51030 -0.30124 0.65898
Local -3479.78689 -3851.55303 -4632.03895 -529.93344 548.31677 -263.09196
n-local -106.38684 -101.86662 -95.33543 14.75701 0.62590 -3.29250
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Kinetic 6466.80808 6394.76479 6390.42252 -63.05369 -0.22293 -25.45232
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 6.2023771 6.0039875 3.3066579 -9.2081716 -3.2399646 -6.6193099
in kB 9.4751834 9.1721097 5.0514810 -14.0670446 -4.9495957 -10.1121190
external PRESSURE = 7.8995914 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.368E+02 -.105E+03 -.184E+02 -.924E-13 -.554E-12 0.128E-12 -.369E+02 0.105E+03 0.184E+02 0.756E-02 -.229E-02 -.418E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.27602 6.43761 8.48276 0.150504 0.019685 0.038540
7.95006 5.58439 8.22594 -0.070934 0.034700 -0.172069
3.75056 4.45269 -0.04786 -0.062039 -0.113412 0.059920
2.02976 8.21023 2.52843 0.001789 -0.049688 0.179398
6.84136 8.36596 0.34274 -0.052905 0.058166 -0.113304
6.27399 5.48819 6.65721 -0.123376 -0.013394 0.034503
2.19860 1.26837 5.15780 0.063011 0.134073 -0.153828
5.33720 4.63891 2.68608 0.106158 -0.160766 0.118199
5.41007 1.07233 9.45316 0.064232 -0.024565 -0.059047
0.18050 4.87200 5.45278 0.013734 0.008881 0.004000
4.43021 0.07682 6.90816 0.178173 0.166223 0.129764
2.20391 2.53463 9.88418 0.008749 0.064236 0.000737
9.92991 1.21958 8.96970 0.131325 -0.027894 0.064843
8.63886 8.81059 4.20791 0.068454 0.048094 0.000241
5.92842 1.71858 2.18106 -0.030427 0.037083 0.066136
9.89848 6.98232 0.60563 -0.053227 -0.123944 0.081916
8.79054 3.54564 7.49321 -0.113625 -0.071040 0.006583
6.18074 2.54478 7.04626 -0.020331 0.044281 0.038195
1.26425 2.02117 2.38536 0.060515 0.030190 0.004867
5.83618 8.19603 5.39336 0.023172 0.005355 0.063674
0.23650 9.58032 6.52789 -0.155159 0.136723 0.147148
4.94697 9.02401 2.64591 0.064088 0.001387 -0.094049
0.24466 6.97767 7.70445 -0.067298 0.018515 0.081935
8.35709 5.83190 3.16781 0.078400 0.061232 0.099378
9.16044 1.19727 1.81988 0.107271 0.016708 -0.019779
5.83816 7.40196 9.62967 -0.080297 -0.063934 -0.132934
3.97275 5.63282 9.01119 0.032579 0.150600 -0.050421
4.92708 4.65070 1.06967 0.102901 -0.121480 -0.022953
2.04891 1.09331 3.53103 -0.085746 -0.087664 -0.132928
2.20638 1.62034 1.08365 0.061738 0.015282 0.070654
3.70259 2.97143 9.28726 -0.048161 -0.032564 0.036128
5.55318 3.99225 6.60844 0.062438 0.010287 -0.024536
6.11157 8.25502 1.81240 0.048815 0.076538 0.032759
6.22358 6.60616 5.44584 -0.054977 0.003718 0.007772
4.21058 0.40565 8.50150 -0.109633 -0.009314 -0.064181
5.06794 1.59588 0.79186 0.053930 -0.012349 0.091544
8.37149 7.44059 3.39722 -0.081017 -0.051490 0.001950
6.14057 2.33023 8.66225 0.007498 -0.023431 -0.133627
5.41683 1.28901 6.34543 0.082841 -0.056846 0.053476
0.38874 6.50910 9.29139 0.014228 -0.065589 -0.017449
1.35874 1.63842 8.81724 -0.146800 0.008199 -0.177408
8.76678 6.97374 7.54690 -0.129400 -0.087938 -0.030438
1.01665 7.82879 1.27012 0.108340 0.130768 -0.029911
7.75053 2.56343 6.60374 -0.057524 0.069931 0.126979
9.15329 2.66595 8.84528 0.091033 -0.047086 -0.012640
6.85127 5.27562 2.86149 -0.093337 -0.005852 -0.049705
4.79061 8.35032 4.13464 -0.042582 0.105626 0.113576
5.05831 8.69750 6.78585 0.035654 -0.031047 -0.097797
9.86087 8.61069 5.29389 0.035307 -0.000415 0.023713
3.48338 8.85251 1.92079 0.045905 -0.036727 -0.115151
5.55883 0.34364 2.97439 -0.003990 -0.055476 0.011980
0.80778 5.95336 6.53430 -0.012034 -0.086016 -0.057973
10.04773 3.57420 6.43540 -0.042294 0.107190 -0.007113
8.98636 5.20627 4.58119 -0.012333 -0.029151 -0.043426
2.93234 2.74473 5.37352 -0.015530 -0.091167 0.054863
9.63072 0.62958 0.32625 -0.070227 0.008826 -0.027594
6.71511 9.94975 9.57677 0.043643 0.054631 -0.009173
9.31792 0.00344 3.17613 -0.007781 -0.024842 -0.017584
1.94955 4.28859 0.30271 -0.119984 0.008274 0.077398
9.20868 10.13808 7.81647 0.030601 0.071291 -0.097424
3.98351 5.55013 3.58738 0.126086 0.024351 0.111658
7.22192 9.33950 5.22278 -0.046722 -0.070949 0.003113
9.45444 5.52016 1.69977 0.087598 0.016321 -0.114394
8.55053 8.05429 0.38752 -0.060356 -0.021586 -0.016370
3.15908 0.01224 5.79977 -0.051461 -0.229323 -0.299273
1.39197 4.40150 4.35929 0.036952 0.016416 0.085668
1.14726 8.43901 7.45982 0.356557 0.013944 -0.027990
5.35029 2.98778 3.16050 0.104652 0.029313 -0.205523
7.62051 1.97065 1.73382 -0.172861 -0.054479 0.033689
0.72581 0.95690 5.91042 -0.079593 0.117866 0.037164
3.71339 5.06816 4.95852 0.115956 -0.065531 -0.204037
2.67729 4.02250 4.93295 -0.019657 0.050335 0.036467
8.96978 8.98362 0.20977 -0.024789 -0.023797 0.032355
3.21619 9.34320 5.18987 -0.010463 0.219998 0.151803
2.06497 8.20175 7.05938 -0.178143 0.069719 0.178820
5.03131 2.75203 4.10116 -0.014853 0.005869 -0.010304
7.62915 2.69275 1.00120 0.011921 0.053562 -0.040764
0.03602 1.71257 5.97999 0.107146 -0.068587 0.068044
6.86276 9.59797 8.53963 -0.044779 0.001543 0.145212
9.46209 0.74763 3.98945 0.062303 -0.070766 0.084125
1.43150 4.98092 9.78156 0.039316 -0.159669 0.175830
8.34416 0.50932 7.39926 0.036719 -0.052142 0.020146
4.27817 6.59655 3.64040 0.000820 -0.037932 -0.016187
7.61372 9.46440 6.23791 -0.026892 0.008912 -0.042140
0.23837 5.17433 2.14589 0.011454 -0.006640 -0.039426
7.59594 0.39518 9.80741 -0.016209 -0.033973 0.015238
0.19223 9.77581 3.03981 -0.028591 0.041853 -0.006209
1.59032 4.40651 1.32764 -0.006953 -0.037386 -0.031609
8.86647 9.27108 8.38907 -0.044683 0.043154 -0.056052
3.08625 5.53518 2.94188 -0.210439 -0.076601 -0.089217
6.81143 0.13855 4.89727 0.006740 0.024582 0.004794
9.07785 4.70052 1.06997 -0.005950 -0.011067 0.017219
3.37856 5.84752 5.52826 -0.056796 0.138469 0.032846
1.03282 3.67810 3.67482 -0.018087 0.042608 0.006977
-----------------------------------------------------------------------------------
total drift: -0.016068 -0.011442 0.013191
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.8261984531 eV
energy without entropy= -629.7707702072 energy(sigma->0) = -629.80772237
d Force = 0.9033126E-02[-0.350E-02, 0.216E-01] d Energy = 0.8807124E-02 0.226E-03
d Force =-0.4030541E+00[-0.215E+00,-0.591E+00] d Ewald =-0.4028713E+00-0.183E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.2208105E-01 (-0.2566320E+01)
number of electron 379.0000069 magnetization
augmentation part 18.6738775 magnetization
free energy = -0.629804115665E+03 energy without entropy= -0.629748672689E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 2) ---------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) :-0.4941767E-01 (-0.5537428E-01)
number of electron 379.0000069 magnetization
augmentation part 18.6774597 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8315
0.8315
free energy = -0.629853533333E+03 energy without entropy= -0.629798096419E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 3) ---------------------------------------
eigenvalue-minimisations : 4600
total energy-change (2. order) : 0.2897253E-02 (-0.9096416E-03)
number of electron 379.0000069 magnetization
augmentation part 18.6749246 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4963
1.0072 1.9855
free energy = -0.629850636081E+03 energy without entropy= -0.629795198186E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 4) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.1292865E-02 (-0.9504490E-03)
number of electron 379.0000069 magnetization
augmentation part 18.6715539 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2861
2.1622 0.9402 0.7559
free energy = -0.629849343216E+03 energy without entropy= -0.629793901885E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 5) ---------------------------------------
eigenvalue-minimisations : 4400
total energy-change (2. order) :-0.5341573E-04 (-0.2269239E-03)
number of electron 379.0000069 magnetization
augmentation part 18.6724454 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2445
2.3192 0.8857 0.8865 0.8865
free energy = -0.629849396632E+03 energy without entropy= -0.629793957075E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 6) ---------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) : 0.4969503E-04 (-0.7299860E-04)
number of electron 379.0000069 magnetization
augmentation part 18.6729267 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2626
2.2820 1.0651 1.0651 0.9504 0.9504
free energy = -0.629849346937E+03 energy without entropy= -0.629793909164E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 7) ---------------------------------------
eigenvalue-minimisations : 4296
total energy-change (2. order) : 0.9373285E-05 (-0.8264048E-05)
number of electron 379.0000069 magnetization
augmentation part 18.6729267 magnetization
free energy = -0.629849337563E+03 energy without entropy= -0.629793899604E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
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6 -86.3243 7 -86.3981 8 -86.2850 9 -86.5175 10 -86.6919
11 -86.9554 12 -86.3773 13 -86.5613 14 -85.8418 15 -86.6293
16 -86.5302 17 -86.2921 18 -86.7880 19 -85.9700 20 -86.7070
21 -85.8710 22 -87.0678 23 -86.6317 24 -86.5888 25 -86.2749
26 -72.9787 27 -73.1108 28 -72.8703 29 -72.6716 30 -72.5355
31 -72.4391 32 -72.8713 33 -72.7663 34 -73.0628 35 -72.7984
36 -72.6031 37 -72.5389 38 -72.5592 39 -72.9717 40 -72.5939
41 -72.7384 42 -72.2362 43 -72.6768 44 -72.6041 45 -72.6401
46 -72.6612 47 -73.0871 48 -73.1121 49 -72.1745 50 -72.7821
51 -72.9103 52 -72.7084 53 -72.6525 54 -72.7302 55 -72.9972
56 -73.0094 57 -49.9376 58 -50.2680 59 -49.9387 60 -49.9824
61 -50.7285 62 -49.9343 63 -50.1966 64 -64.9451 65 -65.0899
66 -64.7811 67 -64.7058 68 -64.7951 69 -65.3393 70 -64.6640
71 -64.7564 72 -29.9438 73 -35.7635 74 -36.0568 75 -35.7005
76 -35.7014 77 -36.1569 78 -35.5850 79 -34.3821 80 -34.5728
81 -33.9857 82 -34.3630 83 -34.0546 84 -34.4399 85 -34.3444
86 -34.3457 87 -34.5142 88 -34.2749 89 -34.2830 90 -33.7997
91 -34.2382 92 -34.2142 93 -35.4161 94 -35.3393
E-fermi : 4.3425 XC(G=0): -9.0467 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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175 0.8600 2.00000
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180 1.3663 2.00000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -18.0444 2.00000
3 -17.8829 2.00000
4 -17.7770 2.00000
5 -17.6289 2.00000
6 -17.6128 2.00000
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34 -13.3637 2.00000
35 -13.0557 2.00000
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.785 26.212 0.005 0.019 -0.004 0.010 0.036 -0.007
26.212 36.578 0.008 0.026 -0.006 0.014 0.050 -0.010
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0.036 0.050 -0.000 7.871 0.001 -0.001 14.683 0.001
-0.007 -0.010 0.000 0.001 7.881 0.000 0.001 14.701
total augmentation occupancy for first ion, spin component: 1
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3.008 -2.205 1.339 4.810 -0.392 -0.493 -1.366 0.105
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4344.55394 -4003.08788 -3525.10764 503.82147 -316.11092 213.90748
Hartree 2533.79391 2648.77717 2950.69057 74.76074 -230.75292 65.82517
E(xc) -1642.66431 -1641.87607 -1642.25734 0.51183 -0.29714 0.67654
Local -3469.23022 -3857.05590 -4639.02048 -536.28443 544.23510 -258.08590
n-local -106.30119 -101.92480 -95.41259 14.81760 0.64673 -3.68070
augment 91.22971 88.70070 86.27547 -3.69274 -0.58068 -0.62014
Kinetic 6466.70319 6395.38266 6391.03576 -63.13684 -0.55858 -25.16598
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 6.3548283 6.2935532 3.5814127 -9.2023721 -3.4184192 -7.1435312
in kB 9.7080785 9.6144704 5.4712156 -14.0581848 -5.2222153 -10.9129561
external PRESSURE = 8.2645882 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.379E+02 -.103E+03 -.173E+02 -.352E-12 0.167E-12 0.213E-12 -.379E+02 0.103E+03 0.173E+02 -.646E-02 -.148E-02 -.322E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.28869 6.42869 8.48923 0.160288 -0.012293 -0.046169
7.94485 5.59053 8.21317 -0.102312 0.014670 -0.153525
3.75594 4.44829 -0.04907 0.022636 -0.105775 0.010905
2.02879 8.20493 2.51950 -0.020478 -0.059595 0.148355
6.83904 8.36568 0.34476 -0.125246 -0.014583 -0.137465
6.26811 5.48878 6.64746 -0.163874 0.027147 0.059570
2.20311 1.27066 5.15805 0.033823 0.095261 -0.135950
5.34318 4.63685 2.68052 0.072914 -0.097466 0.118711
5.40729 1.07077 9.45303 0.071958 -0.029371 -0.058954
0.18400 4.86914 5.45416 0.000405 0.046695 0.000857
4.43211 0.07761 6.90719 0.155373 0.086907 0.101430
2.19884 2.54171 9.88610 -0.091513 -0.005315 0.047147
9.92321 1.22756 8.97407 0.099546 -0.064819 0.041709
8.64471 8.80701 4.20856 0.009215 0.036246 -0.002949
5.92273 1.71798 2.18456 -0.030147 -0.071069 -0.002524
9.89317 6.97386 0.59981 0.039053 -0.046207 0.059816
8.79074 3.55315 7.49916 -0.106556 -0.091289 0.015465
6.17880 2.54758 7.04823 -0.018459 0.016974 -0.005328
1.25571 2.02263 2.38671 0.068897 0.018739 0.102519
5.83333 8.19641 5.38949 0.003717 -0.027770 0.021366
0.23415 9.58869 6.53458 -0.060253 0.109328 0.078507
4.94413 9.02484 2.64508 -0.003898 -0.043295 -0.058751
0.24124 6.97902 7.70112 -0.017422 0.035640 0.025570
8.36399 5.82700 3.16553 0.058909 0.054356 0.111359
9.15617 1.19440 1.82351 0.056059 0.038215 -0.014608
5.82148 7.40141 9.64153 0.019795 0.037168 -0.048549
3.97989 5.62245 9.00287 0.007504 0.081088 -0.006112
4.94135 4.64558 1.06182 0.052677 -0.133399 -0.040686
2.04936 1.09501 3.53078 -0.106226 -0.051643 -0.123957
2.19688 1.62963 1.08623 0.093313 -0.031359 0.046952
3.69641 2.96031 9.29127 0.065763 0.085454 0.005167
5.54643 3.99235 6.60777 0.076398 -0.016623 -0.023249
6.11625 8.26124 1.81838 0.068832 0.061564 0.020929
6.21796 6.60524 5.43571 -0.044276 0.018290 0.002284
4.20919 0.40186 8.49913 -0.082378 0.023426 -0.002133
5.06572 1.59330 0.79252 0.059719 -0.023500 0.097053
8.38233 7.43543 3.39767 -0.068484 -0.059509 -0.000230
6.13838 2.33087 8.66302 -0.023511 -0.053772 -0.088903
5.41916 1.28761 6.34610 0.130289 0.017243 0.052178
0.38097 6.49793 9.28389 -0.005745 -0.056083 0.022842
1.35027 1.64543 8.82165 -0.106984 0.032357 -0.179694
8.76275 6.97737 7.54179 -0.096652 -0.045669 -0.047237
1.01625 7.82071 1.25955 0.093694 0.124524 -0.023880
7.75023 2.57283 6.61031 -0.076702 0.063603 0.100456
9.14787 2.67390 8.85288 0.076078 -0.022823 -0.003637
6.85757 5.27016 2.85644 -0.041595 0.021569 -0.028852
4.78241 8.35062 4.13440 -0.034787 0.119605 0.081642
5.06288 8.69983 6.78203 0.015142 -0.024832 -0.056046
9.86302 8.61874 5.29800 0.059892 -0.020263 0.059745
3.48276 8.84862 1.91333 0.070144 -0.036202 -0.099421
5.54857 0.34427 2.97876 0.009038 0.009168 0.010111
0.80822 5.95767 6.52874 -0.023285 -0.034684 -0.017868
10.05150 3.57930 6.44607 -0.050816 0.083059 -0.015171
8.99054 5.20066 4.58082 -0.033727 -0.035834 -0.076341
2.94114 2.74679 5.37331 -0.025037 -0.109197 0.047229
9.62404 0.63276 0.32761 -0.073884 -0.010361 -0.022780
6.71420 9.94664 9.57665 -0.035375 0.078830 -0.024294
9.32256 -0.00156 3.17586 -0.016678 -0.006893 -0.022399
1.95878 4.29493 0.31379 -0.104628 -0.019609 0.064078
9.20373 10.14819 7.81507 0.009620 0.084956 -0.036633
3.98503 5.54971 3.57891 0.057075 -0.000026 0.005679
7.22189 9.33436 5.21711 -0.019851 -0.043104 -0.039066
9.46030 5.51459 1.69486 0.041213 -0.019386 -0.032340
8.54781 8.05029 0.38619 -0.079560 -0.066486 -0.021046
3.15711 0.00755 5.80284 -0.078636 0.012779 -0.212973
1.39602 4.39988 4.36272 0.013183 -0.006835 0.064717
1.14343 8.44367 7.46614 0.173099 0.028009 0.035220
5.34970 2.98798 3.15762 0.027030 0.068083 -0.046477
7.61343 1.96654 1.74248 -0.068534 -0.038289 -0.030556
0.72975 0.96357 5.91530 -0.007006 0.050916 0.016590
3.71737 5.07329 4.95072 0.050332 -0.030109 -0.081166
2.68284 4.02486 4.93368 0.005731 0.007672 0.004151
8.96666 8.97862 0.20812 0.000309 0.001006 0.026427
3.22070 9.34732 5.19040 0.001974 0.052483 0.033027
2.06407 8.21383 7.07755 -0.058794 0.039879 0.122754
5.03212 2.75692 4.10189 0.002946 0.020110 -0.078757
7.62328 2.68933 1.00882 0.011438 0.023918 -0.008389
0.04204 1.71817 5.98398 0.051706 -0.000942 0.077443
6.86027 9.59539 8.53986 -0.045671 -0.012163 0.124087
9.47317 0.74058 3.99054 0.063119 -0.080153 0.071993
1.43050 4.99240 9.81023 0.031785 -0.109177 0.111428
8.34017 0.51704 7.39384 0.029278 -0.044482 0.018511
4.26927 6.59852 3.63114 0.017886 -0.026134 -0.044761
7.61111 9.45433 6.23301 -0.014799 0.021624 -0.011506
0.24649 5.17863 2.14369 0.019636 -0.004650 -0.046792
7.59471 0.38976 9.80534 0.027954 0.004323 0.032744
0.19484 9.76986 3.03015 -0.016714 0.035245 0.000374
1.61928 4.40570 1.34461 -0.038899 -0.045109 0.031894
8.86067 9.28187 8.38798 -0.044915 0.036507 -0.059326
3.08517 5.52396 2.93012 -0.112677 -0.066153 -0.019891
6.81732 0.13708 4.89302 0.008094 0.005542 0.014204
9.08874 4.68544 1.07532 -0.008916 -0.009275 0.000460
3.36881 5.85422 5.51504 -0.009393 0.080240 -0.028654
1.03598 3.67629 3.67638 0.000807 0.053153 0.020338
-----------------------------------------------------------------------------------
total drift: -0.023184 0.008484 0.023420
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.8493375633 eV
energy without entropy= -629.7938996037 energy(sigma->0) = -629.83085824
d Force = 0.2322953E-01[ 0.160E-01, 0.304E-01] d Energy = 0.2313911E-01 0.904E-04
d Force =-0.1116582E+01[-0.942E+00,-0.129E+01] d Ewald =-0.1116683E+01 0.101E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.023139 1 .order -0.023230 -0.030437 -0.016022
(g-gl).g = 0.102E+00 g.g = 0.944E-01 gl.gl = 0.911E-01
g(Force) = 0.944E-01 g(Stress)= 0.000E+00 ortho =-0.776E-02
gamma = 1.11684
trial = 0.35488
opt step = 0.78511 (harmonic = 0.74929) maximal distance =0.06405191
next E = -629.858888 (d E = -0.03269)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.5865385E-01 (-0.3771498E+01)
number of electron 379.0000106 magnetization
augmentation part 18.6735219 magnetization
free energy = -0.629790693089E+03 energy without entropy= -0.629735238776E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 2) ---------------------------------------
eigenvalue-minimisations : 4464
total energy-change (2. order) :-0.7304284E-01 (-0.8181349E-01)
number of electron 379.0000106 magnetization
augmentation part 18.6792622 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8303
0.8303
free energy = -0.629863735934E+03 energy without entropy= -0.629808288323E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 3) ---------------------------------------
eigenvalue-minimisations : 4600
total energy-change (2. order) : 0.4271290E-02 (-0.1351176E-02)
number of electron 379.0000106 magnetization
augmentation part 18.6754003 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4934
1.0062 1.9807
free energy = -0.629859464644E+03 energy without entropy= -0.629804016087E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 4) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) : 0.1899217E-02 (-0.1401175E-02)
number of electron 379.0000106 magnetization
augmentation part 18.6705067 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2857
2.1587 0.9380 0.7605
free energy = -0.629857565427E+03 energy without entropy= -0.629802112908E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 5) ---------------------------------------
eigenvalue-minimisations : 4400
total energy-change (2. order) :-0.7657440E-04 (-0.3346972E-03)
number of electron 379.0000106 magnetization
augmentation part 18.6717514 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2435
2.3151 0.8854 0.8868 0.8868
free energy = -0.629857642002E+03 energy without entropy= -0.629802191536E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 6) ---------------------------------------
eigenvalue-minimisations : 4528
total energy-change (2. order) : 0.7208077E-04 (-0.1072455E-03)
number of electron 379.0000106 magnetization
augmentation part 18.6724427 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2619
2.2835 1.0612 1.0612 0.9517 0.9517
free energy = -0.629857569921E+03 energy without entropy= -0.629802121552E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 7) ---------------------------------------
eigenvalue-minimisations : 4376
total energy-change (2. order) : 0.1343024E-04 (-0.1195619E-04)
number of electron 379.0000106 magnetization
augmentation part 18.6728978 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3343
2.5576 1.6352 1.1468 0.8325 0.9168 0.9168
free energy = -0.629857556491E+03 energy without entropy= -0.629802107857E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 8) ---------------------------------------
eigenvalue-minimisations : 3208
total energy-change (2. order) :-0.2077813E-05 (-0.2620184E-05)
number of electron 379.0000106 magnetization
augmentation part 18.6728978 magnetization
free energy = -0.629857558569E+03 energy without entropy= -0.629802110008E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.5507 2 -85.0199 3 -86.6422 4 -86.0909 5 -86.4879
6 -86.3056 7 -86.4050 8 -86.2901 9 -86.5323 10 -86.6847
11 -86.9325 12 -86.3751 13 -86.5637 14 -85.8373 15 -86.6169
16 -86.5421 17 -86.2999 18 -86.7990 19 -85.9711 20 -86.6815
21 -85.8693 22 -87.0592 23 -86.6415 24 -86.6061 25 -86.2806
26 -72.9560 27 -73.0844 28 -72.8751 29 -72.6543 30 -72.5420
31 -72.4594 32 -72.8732 33 -72.7720 34 -73.0446 35 -72.7933
36 -72.5986 37 -72.5430 38 -72.5691 39 -72.9766 40 -72.6061
41 -72.7470 42 -72.2679 43 -72.6574 44 -72.6125 45 -72.6518
46 -72.6691 47 -73.0625 48 -73.0818 49 -72.1714 50 -72.7741
51 -72.9065 52 -72.7018 53 -72.6654 54 -72.7316 55 -72.9985
56 -73.0211 57 -49.9410 58 -50.2683 59 -49.9491 60 -49.9899
61 -50.7416 62 -49.9263 63 -50.2145 64 -64.9675 65 -65.0739
66 -64.7873 67 -64.6940 68 -64.8082 69 -65.3391 70 -64.6549
71 -64.7650 72 -29.9492 73 -35.7951 74 -36.0933 75 -35.7215
76 -35.6972 77 -36.1511 78 -35.6002 79 -34.3906 80 -34.5688
81 -34.0104 82 -34.3678 83 -34.0517 84 -34.4425 85 -34.3590
86 -34.3695 87 -34.5206 88 -34.3059 89 -34.2962 90 -33.7671
91 -34.2298 92 -34.2355 93 -35.3802 94 -35.3267
E-fermi : 4.3394 XC(G=0): -9.0458 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2627 2.00000
2 -18.0501 2.00000
3 -17.8542 2.00000
4 -17.7552 2.00000
5 -17.6508 2.00000
6 -17.6149 2.00000
7 -17.5305 2.00000
8 -17.4384 2.00000
9 -17.3434 2.00000
10 -17.2568 2.00000
11 -17.1923 2.00000
12 -17.1157 2.00000
13 -17.0876 2.00000
14 -16.8835 2.00000
15 -16.8732 2.00000
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17 -16.8023 2.00000
18 -16.7409 2.00000
19 -16.7210 2.00000
20 -16.6490 2.00000
21 -16.6032 2.00000
22 -16.5449 2.00000
23 -16.5017 2.00000
24 -16.4013 2.00000
25 -16.3927 2.00000
26 -16.3728 2.00000
27 -16.3162 2.00000
28 -16.2604 2.00000
29 -16.2285 2.00000
30 -16.2185 2.00000
31 -15.9524 2.00000
32 -14.0497 2.00000
33 -13.5389 2.00000
34 -13.3732 2.00000
35 -13.0757 2.00000
36 -12.9552 2.00000
37 -12.8911 2.00000
38 -12.7578 2.00000
39 -12.6286 2.00000
40 -10.1048 2.00000
41 -9.9364 2.00000
42 -9.6333 2.00000
43 -9.4996 2.00000
44 -9.2797 2.00000
45 -9.1636 2.00000
46 -8.4413 2.00000
47 -7.5746 2.00000
48 -7.2048 2.00000
49 -7.0110 2.00000
50 -6.9052 2.00000
51 -6.7627 2.00000
52 -6.6256 2.00000
53 -6.5975 2.00000
54 -6.5587 2.00000
55 -6.3656 2.00000
56 -6.1997 2.00000
57 -6.1373 2.00000
58 -5.9606 2.00000
59 -5.8134 2.00000
60 -5.6463 2.00000
61 -5.4620 2.00000
62 -5.3425 2.00000
63 -5.2853 2.00000
64 -5.0895 2.00000
65 -4.9338 2.00000
66 -4.8343 2.00000
67 -4.8119 2.00000
68 -4.6561 2.00000
69 -4.5814 2.00000
70 -4.5292 2.00000
71 -4.4502 2.00000
72 -4.4070 2.00000
73 -4.3166 2.00000
74 -4.2507 2.00000
75 -4.1955 2.00000
76 -4.0640 2.00000
77 -4.0587 2.00000
78 -3.9864 2.00000
79 -3.9080 2.00000
80 -3.8477 2.00000
81 -3.7895 2.00000
82 -3.7258 2.00000
83 -3.6241 2.00000
84 -3.5802 2.00000
85 -3.5626 2.00000
86 -3.5399 2.00000
87 -3.4110 2.00000
88 -3.3920 2.00000
89 -3.2956 2.00000
90 -3.2437 2.00000
91 -3.1874 2.00000
92 -3.1367 2.00000
93 -3.0632 2.00000
94 -2.9842 2.00000
95 -2.9441 2.00000
96 -2.8452 2.00000
97 -2.8111 2.00000
98 -2.7760 2.00000
99 -2.6977 2.00000
100 -2.6547 2.00000
101 -2.6377 2.00000
102 -2.5782 2.00000
103 -2.5173 2.00000
104 -2.4513 2.00000
105 -2.3478 2.00000
106 -2.2933 2.00000
107 -2.2320 2.00000
108 -2.1570 2.00000
109 -2.1201 2.00000
110 -2.0981 2.00000
111 -1.9914 2.00000
112 -1.9087 2.00000
113 -1.8822 2.00000
114 -1.8140 2.00000
115 -1.7750 2.00000
116 -1.7141 2.00000
117 -1.6907 2.00000
118 -1.6159 2.00000
119 -1.5890 2.00000
120 -1.5554 2.00000
121 -1.5382 2.00000
122 -1.4372 2.00000
123 -1.4087 2.00000
124 -1.3325 2.00000
125 -1.3090 2.00000
126 -1.2584 2.00000
127 -1.2262 2.00000
128 -1.1746 2.00000
129 -1.1276 2.00000
130 -1.0829 2.00000
131 -1.0179 2.00000
132 -0.9908 2.00000
133 -0.9611 2.00000
134 -0.9274 2.00000
135 -0.8853 2.00000
136 -0.8475 2.00000
137 -0.8125 2.00000
138 -0.7710 2.00000
139 -0.7176 2.00000
140 -0.6671 2.00000
141 -0.6531 2.00000
142 -0.5669 2.00000
143 -0.5438 2.00000
144 -0.5003 2.00000
145 -0.4906 2.00000
146 -0.4626 2.00000
147 -0.4276 2.00000
148 -0.4249 2.00000
149 -0.3713 2.00000
150 -0.3259 2.00000
151 -0.2687 2.00000
152 -0.2501 2.00000
153 -0.1617 2.00000
154 -0.1208 2.00000
155 -0.0943 2.00000
156 -0.0723 2.00000
157 -0.0270 2.00000
158 0.0164 2.00000
159 0.0538 2.00000
160 0.0861 2.00000
161 0.1808 2.00000
162 0.2007 2.00000
163 0.2451 2.00000
164 0.2897 2.00000
165 0.3451 2.00000
166 0.3899 2.00000
167 0.4419 2.00000
168 0.4575 2.00000
169 0.5061 2.00000
170 0.5835 2.00000
171 0.6246 2.00000
172 0.6893 2.00000
173 0.7059 2.00000
174 0.7847 2.00000
175 0.8501 2.00000
176 0.9617 2.00000
177 1.0611 2.00000
178 1.1375 2.00000
179 1.2206 2.00000
180 1.3655 2.00000
181 1.4985 2.00000
182 1.5851 2.00000
183 1.7396 2.00000
184 1.7797 2.00000
185 1.8703 2.00000
186 2.3652 2.00000
187 2.7635 2.00000
188 2.9180 2.00000
189 3.2968 2.00000
190 4.3452 0.95105
191 5.6393 -0.00000
192 5.9134 -0.00000
193 6.3095 -0.00000
194 6.5862 -0.00000
195 6.7869 -0.00000
196 6.9412 -0.00000
197 6.9916 -0.00000
198 7.2535 -0.00000
199 7.4339 -0.00000
200 7.6413 -0.00000
201 7.8699 -0.00000
202 8.0669 -0.00000
203 8.1169 -0.00000
204 8.1651 -0.00000
205 8.2671 -0.00000
206 8.3057 -0.00000
207 8.3665 -0.00000
208 8.4464 -0.00000
209 8.5697 -0.00000
210 8.6009 -0.00000
211 8.7264 -0.00000
212 8.7786 -0.00000
213 8.8274 -0.00000
214 8.8509 -0.00000
215 8.9528 -0.00000
216 9.0027 -0.00000
217 9.1027 -0.00000
218 9.1371 -0.00000
219 9.1784 -0.00000
220 9.2322 -0.00000
221 9.3294 -0.00000
222 9.3793 -0.00000
223 9.4594 -0.00000
224 9.5501 -0.00000
225 9.5845 -0.00000
226 9.6150 -0.00000
227 9.6684 0.00000
228 9.7711 0.00000
229 9.8213 0.00000
230 9.9118 0.00000
231 9.9260 0.00000
232 10.0201 0.00000
233 10.0875 0.00000
234 10.1636 0.00000
235 10.2277 0.00000
236 10.2778 0.00000
237 10.4011 0.00000
238 10.4390 0.00000
239 10.5114 0.00000
240 10.5584 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2545 2.00000
2 -18.0416 2.00000
3 -17.8941 2.00000
4 -17.7714 2.00000
5 -17.6286 2.00000
6 -17.6091 2.00000
7 -17.5162 2.00000
8 -17.4113 2.00000
9 -17.3522 2.00000
10 -17.2706 2.00000
11 -17.2181 2.00000
12 -17.1126 2.00000
13 -17.0570 2.00000
14 -16.9115 2.00000
15 -16.8676 2.00000
16 -16.8451 2.00000
17 -16.8032 2.00000
18 -16.7363 2.00000
19 -16.7058 2.00000
20 -16.6318 2.00000
21 -16.5869 2.00000
22 -16.5616 2.00000
23 -16.5193 2.00000
24 -16.4518 2.00000
25 -16.3829 2.00000
26 -16.3422 2.00000
27 -16.3089 2.00000
28 -16.2555 2.00000
29 -16.2272 2.00000
30 -16.2243 2.00000
31 -15.9536 2.00000
32 -14.0477 2.00000
33 -13.5385 2.00000
34 -13.3738 2.00000
35 -13.0780 2.00000
36 -12.9574 2.00000
37 -12.8925 2.00000
38 -12.7559 2.00000
39 -12.6280 2.00000
40 -10.1064 2.00000
41 -9.9410 2.00000
42 -9.6276 2.00000
43 -9.4947 2.00000
44 -9.2681 2.00000
45 -9.1889 2.00000
46 -8.4284 2.00000
47 -7.5228 2.00000
48 -7.1726 2.00000
49 -7.0764 2.00000
50 -6.9150 2.00000
51 -6.7367 2.00000
52 -6.6843 2.00000
53 -6.5928 2.00000
54 -6.4920 2.00000
55 -6.3462 2.00000
56 -6.2693 2.00000
57 -6.1573 2.00000
58 -5.9257 2.00000
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60 -5.6451 2.00000
61 -5.4644 2.00000
62 -5.3705 2.00000
63 -5.2113 2.00000
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65 -4.9461 2.00000
66 -4.9227 2.00000
67 -4.7930 2.00000
68 -4.6833 2.00000
69 -4.5958 2.00000
70 -4.4782 2.00000
71 -4.4341 2.00000
72 -4.3757 2.00000
73 -4.2814 2.00000
74 -4.2028 2.00000
75 -4.1710 2.00000
76 -4.0809 2.00000
77 -4.0337 2.00000
78 -3.9717 2.00000
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99 -2.6773 2.00000
100 -2.5888 2.00000
101 -2.5693 2.00000
102 -2.5456 2.00000
103 -2.4544 2.00000
104 -2.4440 2.00000
105 -2.3940 2.00000
106 -2.3154 2.00000
107 -2.2523 2.00000
108 -2.1933 2.00000
109 -2.1445 2.00000
110 -2.0347 2.00000
111 -1.9776 2.00000
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174 0.7958 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.781 26.205 0.005 0.019 -0.004 0.009 0.036 -0.007
26.205 36.569 0.007 0.027 -0.005 0.013 0.051 -0.010
0.005 0.007 4.229 -0.000 0.000 7.883 -0.000 0.000
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total augmentation occupancy for first ion, spin component: 1
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0.408 -0.266 -0.710 0.112 -1.404 0.263 -0.029 0.463
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4349.42299 -4001.01503 -3521.42567 508.47617 -312.68927 207.92410
Hartree 2526.37077 2652.42951 2954.95897 77.44591 -228.75472 65.10320
E(xc) -1642.71495 -1641.95043 -1642.32653 0.51483 -0.29124 0.69743
Local -3456.54889 -3863.04520 -4647.22367 -543.61643 538.97071 -251.96414
n-local -106.14108 -101.97493 -95.46273 14.85810 0.70862 -4.14550
augment 91.17238 88.73112 86.30378 -3.68720 -0.59886 -0.57346
Kinetic 6466.44851 6396.07497 6391.69567 -63.21269 -0.95426 -24.81149
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 6.5414193 6.6276778 3.8974905 -9.2213054 -3.6090317 -7.7698484
in kB 9.9931278 10.1249025 5.9540781 -14.0871087 -5.5134083 -11.8697618
external PRESSURE = 8.6907028 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.391E+02 -.101E+03 -.160E+02 0.131E-12 0.387E-12 -.142E-13 -.391E+02 0.101E+03 0.161E+02 0.981E-02 0.415E-02 -.839E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.30405 6.41786 8.49706 0.173397 -0.040502 -0.132401
7.93853 5.59798 8.19768 -0.147462 -0.011723 -0.122011
3.76245 4.44296 -0.05054 0.111176 -0.080022 -0.051606
2.02762 8.19850 2.50866 -0.036519 -0.070397 0.104602
6.83622 8.36534 0.34721 -0.215966 -0.102838 -0.167213
6.26098 5.48950 6.63563 -0.216124 0.071074 0.087123
2.20859 1.27343 5.15836 -0.000790 0.035062 -0.114617
5.35042 4.63435 2.67378 0.029175 -0.020781 0.123246
5.40392 1.06888 9.45286 0.081793 -0.039080 -0.057126
0.18824 4.86567 5.45582 -0.015707 0.091630 -0.001062
4.43442 0.07856 6.90602 0.128180 -0.010030 0.066197
2.19269 2.55030 9.88843 -0.211559 -0.090919 0.105453
9.91509 1.23724 8.97937 0.060207 -0.112860 0.006222
8.65180 8.80268 4.20935 -0.062442 0.026250 -0.008524
5.91583 1.71726 2.18880 -0.029893 -0.207453 -0.085489
9.88672 6.96359 0.59277 0.144419 0.049429 0.022361
8.79097 3.56226 7.50638 -0.093052 -0.123888 0.032990
6.17644 2.55097 7.05061 -0.018399 -0.012140 -0.058455
1.24535 2.02440 2.38836 0.074224 0.003364 0.224735
5.82986 8.19688 5.38479 -0.016281 -0.068392 -0.040747
0.23131 9.59885 6.54269 0.056551 0.067333 -0.012947
4.94068 9.02584 2.64407 -0.090999 -0.100658 -0.013977
0.23709 6.98065 7.69708 0.044250 0.052474 -0.034340
8.37234 5.82107 3.16276 0.037902 0.035377 0.119573
9.15099 1.19091 1.82792 0.002574 0.075146 -0.007909
5.80126 7.40075 9.65591 0.136232 0.147568 0.037349
3.98856 5.60988 8.99278 -0.017451 -0.003968 0.048381
4.95865 4.63938 1.05231 -0.012371 -0.149931 -0.060468
2.04992 1.09708 3.53047 -0.131761 -0.006920 -0.113001
2.18536 1.64088 1.08935 0.131227 -0.088228 0.014233
3.68892 2.94684 9.29614 0.207082 0.233187 -0.033214
5.53825 3.99246 6.60696 0.093933 -0.049405 -0.022152
6.12192 8.26878 1.82564 0.092063 0.044905 0.005697
6.21115 6.60412 5.42344 -0.026262 0.036647 -0.005493
4.20751 0.39726 8.49626 -0.048554 0.065484 0.074134
5.06303 1.59018 0.79332 0.067035 -0.035975 0.104806
8.39547 7.42917 3.39821 -0.055861 -0.068480 -0.002757
6.13573 2.33163 8.66395 -0.061577 -0.089348 -0.034850
5.42200 1.28590 6.34692 0.188535 0.108237 0.051004
0.37155 6.48438 9.27480 -0.029019 -0.041942 0.073656
1.34000 1.65393 8.82700 -0.054997 0.062388 -0.180884
8.75788 6.98177 7.53559 -0.058114 0.006625 -0.066614
1.01578 7.81092 1.24674 0.075228 0.116455 -0.014339
7.74985 2.58422 6.61827 -0.101266 0.056576 0.067683
9.14131 2.68353 8.86209 0.058900 0.004530 0.007924
6.86521 5.26354 2.85031 0.022674 0.056336 -0.003980
4.77246 8.35098 4.13410 -0.021959 0.135329 0.043458
5.06842 8.70265 6.77741 -0.009276 -0.016879 -0.005158
9.86561 8.62849 5.30298 0.088028 -0.045912 0.101119
3.48201 8.84391 1.90429 0.101296 -0.031252 -0.077198
5.53613 0.34503 2.98406 0.024359 0.087072 0.007259
0.80877 5.96290 6.52201 -0.039293 0.024416 0.029670
10.05607 3.58548 6.45899 -0.061041 0.055221 -0.025842
8.99561 5.19385 4.58036 -0.058959 -0.042220 -0.115101
2.95181 2.74928 5.37305 -0.039392 -0.130028 0.039282
9.61595 0.63661 0.32925 -0.078598 -0.031911 -0.015187
6.71311 9.94286 9.57650 -0.132354 0.106215 -0.043331
9.32820 -0.00762 3.17552 -0.023213 0.014788 -0.028759
1.96997 4.30262 0.32723 -0.094173 -0.039729 0.051340
9.19774 0.00046 7.81337 -0.013914 0.100364 0.032485
3.98687 5.54921 3.56863 -0.025385 -0.028049 -0.119575
7.22186 9.32812 5.21023 0.012527 -0.010415 -0.087670
9.46741 5.50784 1.68891 -0.016144 -0.070639 0.067214
8.54450 8.04544 0.38457 -0.103156 -0.121964 -0.025303
3.15473 0.00187 5.80655 -0.112478 0.309191 -0.103447
1.40093 4.39790 4.36687 -0.014829 -0.034858 0.039309
1.13878 8.44932 7.47381 -0.047731 0.042324 0.107933
5.34898 2.98823 3.15413 -0.067201 0.120535 0.148089
7.60485 1.96155 1.75298 0.059554 -0.021737 -0.105276
0.73452 0.97166 5.92121 0.081674 -0.029568 -0.009038
3.72219 5.07951 4.94126 -0.037346 0.016468 0.068677
2.68958 4.02772 4.93456 0.035685 -0.039688 -0.033837
8.96288 8.97256 0.20612 0.031341 0.032408 0.018833
3.22616 9.35231 5.19104 0.020481 -0.150687 -0.115584
2.06297 8.22848 7.09958 0.083195 0.007127 0.061576
5.03310 2.76285 4.10279 0.024045 0.036727 -0.161945
7.61617 2.68519 1.01806 0.010494 -0.009980 0.030381
0.04934 1.72497 5.98881 -0.016040 0.082955 0.089006
6.85725 9.59228 8.54014 -0.047162 -0.028467 0.099026
9.48661 0.73202 3.99187 0.063971 -0.091356 0.056510
1.42929 5.00633 9.84498 0.030599 -0.056101 0.044785
8.33532 0.52639 7.38727 0.022166 -0.035585 0.017570
4.25847 6.60090 3.61991 0.037555 -0.014828 -0.079601
7.60794 9.44212 6.22707 -0.000191 0.037184 0.026032
0.25634 5.18384 2.14103 0.025070 -0.000453 -0.057882
7.59322 0.38318 9.80282 0.082344 0.051626 0.054060
0.19801 9.76265 3.01844 -0.005615 0.029129 0.008792
1.65438 4.40473 1.36519 -0.069490 -0.057773 0.091353
8.85364 9.29495 8.38666 -0.045696 0.028439 -0.062463
3.08387 5.51035 2.91585 0.005326 -0.049887 0.064661
6.82445 0.13529 4.88788 0.009735 -0.017991 0.026199
9.10195 4.66715 1.08181 -0.009597 0.000172 -0.014793
3.35699 5.86235 5.49901 0.053623 0.004450 -0.104686
1.03982 3.67409 3.67827 0.022835 0.065624 0.035868
-----------------------------------------------------------------------------------
total drift: -0.024266 -0.011690 0.011642
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.8575585686 eV
energy without entropy= -629.8021100083 energy(sigma->0) = -629.83907572
d Force = 0.8464618E-02[-0.249E-02, 0.194E-01] d Energy = 0.8221005E-02 0.244E-03
d Force =-0.8857180E+00[-0.629E+00,-0.114E+01] d Ewald =-0.8857633E+00 0.453E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.1360052E-01 (-0.2245641E+01)
number of electron 379.0000094 magnetization
augmentation part 18.6722132 magnetization
free energy = -0.629843955969E+03 energy without entropy= -0.629788482851E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 2) ---------------------------------------
eigenvalue-minimisations : 4448
total energy-change (2. order) :-0.4299740E-01 (-0.4848087E-01)
number of electron 379.0000094 magnetization
augmentation part 18.6750809 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8437
0.8437
free energy = -0.629886953368E+03 energy without entropy= -0.629831485274E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 3) ---------------------------------------
eigenvalue-minimisations : 4600
total energy-change (2. order) : 0.2715382E-02 (-0.8000520E-03)
number of electron 379.0000094 magnetization
augmentation part 18.6727757 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5080
1.0031 2.0129
free energy = -0.629884237986E+03 energy without entropy= -0.629828770734E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 4) ---------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) : 0.1147439E-02 (-0.8198607E-03)
number of electron 379.0000094 magnetization
augmentation part 18.6696617 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2935
2.1537 0.9368 0.7900
free energy = -0.629883090547E+03 energy without entropy= -0.629827622816E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 5) ---------------------------------------
eigenvalue-minimisations : 4400
total energy-change (2. order) :-0.5602117E-04 (-0.2042585E-03)
number of electron 379.0000094 magnetization
augmentation part 18.6705882 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2387
2.3057 0.8757 0.8866 0.8866
free energy = -0.629883146569E+03 energy without entropy= -0.629827679702E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 6) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) : 0.3244550E-04 (-0.5948378E-04)
number of electron 379.0000094 magnetization
augmentation part 18.6710772 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2621
2.2918 1.0700 1.0700 0.9393 0.9393
free energy = -0.629883114123E+03 energy without entropy= -0.629827648387E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 7) ---------------------------------------
eigenvalue-minimisations : 4192
total energy-change (2. order) : 0.8217448E-05 (-0.5906231E-05)
number of electron 379.0000094 magnetization
augmentation part 18.6710772 magnetization
free energy = -0.629883105906E+03 energy without entropy= -0.629827639929E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.5421 2 -85.0418 3 -86.6104 4 -86.1102 5 -86.4713
6 -86.2952 7 -86.4013 8 -86.2820 9 -86.5339 10 -86.6929
11 -86.9441 12 -86.3821 13 -86.5664 14 -85.8479 15 -86.5958
16 -86.5420 17 -86.3098 18 -86.7932 19 -85.9750 20 -86.6767
21 -85.8686 22 -87.0579 23 -86.6589 24 -86.5964 25 -86.2825
26 -72.9542 27 -73.0431 28 -72.8468 29 -72.6725 30 -72.5428
31 -72.4378 32 -72.8778 33 -72.7605 34 -73.0435 35 -72.7955
36 -72.5898 37 -72.5476 38 -72.5661 39 -72.9900 40 -72.6066
41 -72.7672 42 -72.2875 43 -72.6604 44 -72.6283 45 -72.6524
46 -72.6569 47 -73.0652 48 -73.0851 49 -72.1674 50 -72.7746
51 -72.8980 52 -72.7135 53 -72.6732 54 -72.7418 55 -73.0035
56 -73.0329 57 -49.9378 58 -50.2736 59 -49.9452 60 -49.9941
61 -50.7583 62 -49.9321 63 -50.2090 64 -64.9574 65 -65.0609
66 -64.8014 67 -64.6952 68 -64.7963 69 -65.3294 70 -64.6473
71 -64.7810 72 -29.9690 73 -35.7587 74 -36.0429 75 -35.7172
76 -35.7344 77 -36.1542 78 -35.5789 79 -34.4121 80 -34.5668
81 -34.0212 82 -34.3865 83 -34.0581 84 -34.4366 85 -34.3579
86 -34.3560 87 -34.5287 88 -34.3080 89 -34.3033 90 -33.7740
91 -34.2363 92 -34.2350 93 -35.3892 94 -35.3402
E-fermi : 4.3308 XC(G=0): -9.0453 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2698 2.00000
2 -18.0562 2.00000
3 -17.8555 2.00000
4 -17.7452 2.00000
5 -17.6539 2.00000
6 -17.6146 2.00000
7 -17.5359 2.00000
8 -17.4423 2.00000
9 -17.3438 2.00000
10 -17.2586 2.00000
11 -17.1926 2.00000
12 -17.1187 2.00000
13 -17.0846 2.00000
14 -16.8857 2.00000
15 -16.8731 2.00000
16 -16.8261 2.00000
17 -16.8154 2.00000
18 -16.7407 2.00000
19 -16.7260 2.00000
20 -16.6451 2.00000
21 -16.6061 2.00000
22 -16.5407 2.00000
23 -16.4990 2.00000
24 -16.3998 2.00000
25 -16.3879 2.00000
26 -16.3666 2.00000
27 -16.3176 2.00000
28 -16.2662 2.00000
29 -16.2365 2.00000
30 -16.2213 2.00000
31 -15.9636 2.00000
32 -14.0602 2.00000
33 -13.5193 2.00000
34 -13.3718 2.00000
35 -13.0424 2.00000
36 -12.9659 2.00000
37 -12.8796 2.00000
38 -12.7637 2.00000
39 -12.6126 2.00000
40 -10.1103 2.00000
41 -9.9438 2.00000
42 -9.6306 2.00000
43 -9.5036 2.00000
44 -9.2794 2.00000
45 -9.1636 2.00000
46 -8.4417 2.00000
47 -7.5691 2.00000
48 -7.2111 2.00000
49 -7.0111 2.00000
50 -6.8990 2.00000
51 -6.7593 2.00000
52 -6.6244 2.00000
53 -6.5953 2.00000
54 -6.5624 2.00000
55 -6.3657 2.00000
56 -6.2004 2.00000
57 -6.1302 2.00000
58 -5.9638 2.00000
59 -5.8171 2.00000
60 -5.6391 2.00000
61 -5.4670 2.00000
62 -5.3379 2.00000
63 -5.2794 2.00000
64 -5.0924 2.00000
65 -4.9369 2.00000
66 -4.8335 2.00000
67 -4.8140 2.00000
68 -4.6541 2.00000
69 -4.5749 2.00000
70 -4.5273 2.00000
71 -4.4566 2.00000
72 -4.4022 2.00000
73 -4.3167 2.00000
74 -4.2414 2.00000
75 -4.1973 2.00000
76 -4.0653 2.00000
77 -4.0598 2.00000
78 -3.9860 2.00000
79 -3.9095 2.00000
80 -3.8389 2.00000
81 -3.7886 2.00000
82 -3.7306 2.00000
83 -3.6196 2.00000
84 -3.5805 2.00000
85 -3.5636 2.00000
86 -3.5455 2.00000
87 -3.4123 2.00000
88 -3.3869 2.00000
89 -3.2916 2.00000
90 -3.2501 2.00000
91 -3.1903 2.00000
92 -3.1353 2.00000
93 -3.0583 2.00000
94 -2.9819 2.00000
95 -2.9466 2.00000
96 -2.8471 2.00000
97 -2.8113 2.00000
98 -2.7770 2.00000
99 -2.6916 2.00000
100 -2.6516 2.00000
101 -2.6355 2.00000
102 -2.5800 2.00000
103 -2.5187 2.00000
104 -2.4489 2.00000
105 -2.3461 2.00000
106 -2.2920 2.00000
107 -2.2330 2.00000
108 -2.1549 2.00000
109 -2.1234 2.00000
110 -2.0952 2.00000
111 -1.9911 2.00000
112 -1.9100 2.00000
113 -1.8769 2.00000
114 -1.8172 2.00000
115 -1.7726 2.00000
116 -1.7183 2.00000
117 -1.6900 2.00000
118 -1.6192 2.00000
119 -1.5905 2.00000
120 -1.5585 2.00000
121 -1.5331 2.00000
122 -1.4402 2.00000
123 -1.4068 2.00000
124 -1.3290 2.00000
125 -1.3113 2.00000
126 -1.2626 2.00000
127 -1.2330 2.00000
128 -1.1727 2.00000
129 -1.1322 2.00000
130 -1.0813 2.00000
131 -1.0178 2.00000
132 -0.9922 2.00000
133 -0.9599 2.00000
134 -0.9345 2.00000
135 -0.8828 2.00000
136 -0.8457 2.00000
137 -0.8188 2.00000
138 -0.7730 2.00000
139 -0.7196 2.00000
140 -0.6662 2.00000
141 -0.6536 2.00000
142 -0.5696 2.00000
143 -0.5432 2.00000
144 -0.5002 2.00000
145 -0.4935 2.00000
146 -0.4675 2.00000
147 -0.4311 2.00000
148 -0.4279 2.00000
149 -0.3748 2.00000
150 -0.3280 2.00000
151 -0.2702 2.00000
152 -0.2543 2.00000
153 -0.1621 2.00000
154 -0.1243 2.00000
155 -0.0953 2.00000
156 -0.0761 2.00000
157 -0.0254 2.00000
158 0.0155 2.00000
159 0.0534 2.00000
160 0.0786 2.00000
161 0.1837 2.00000
162 0.2024 2.00000
163 0.2373 2.00000
164 0.2866 2.00000
165 0.3463 2.00000
166 0.3848 2.00000
167 0.4377 2.00000
168 0.4606 2.00000
169 0.5044 2.00000
170 0.5778 2.00000
171 0.6164 2.00000
172 0.6867 2.00000
173 0.7034 2.00000
174 0.7870 2.00000
175 0.8532 2.00000
176 0.9691 2.00000
177 1.0658 2.00000
178 1.1397 2.00000
179 1.2199 2.00000
180 1.3602 2.00000
181 1.5081 2.00000
182 1.5802 2.00000
183 1.7419 2.00000
184 1.7862 2.00000
185 1.8748 2.00000
186 2.3456 2.00000
187 2.7489 2.00000
188 2.9193 2.00000
189 3.2739 2.00000
190 4.3364 0.95257
191 5.6332 -0.00000
192 5.8940 -0.00000
193 6.3287 -0.00000
194 6.5852 -0.00000
195 6.7718 -0.00000
196 6.9350 -0.00000
197 6.9803 -0.00000
198 7.2482 -0.00000
199 7.4320 -0.00000
200 7.6430 -0.00000
201 7.8667 -0.00000
202 8.0676 -0.00000
203 8.1178 -0.00000
204 8.1745 -0.00000
205 8.2679 -0.00000
206 8.3061 -0.00000
207 8.3620 -0.00000
208 8.4455 -0.00000
209 8.5653 -0.00000
210 8.6038 -0.00000
211 8.7258 -0.00000
212 8.7790 -0.00000
213 8.8301 -0.00000
214 8.8621 -0.00000
215 8.9577 -0.00000
216 9.0001 -0.00000
217 9.1001 -0.00000
218 9.1422 -0.00000
219 9.1803 -0.00000
220 9.2377 -0.00000
221 9.3358 -0.00000
222 9.3818 -0.00000
223 9.4654 -0.00000
224 9.5518 -0.00000
225 9.5835 -0.00000
226 9.6172 -0.00000
227 9.6601 0.00000
228 9.7658 0.00000
229 9.8237 0.00000
230 9.9074 0.00000
231 9.9307 0.00000
232 10.0240 0.00000
233 10.0872 0.00000
234 10.1632 0.00000
235 10.2308 0.00000
236 10.2726 0.00000
237 10.3975 0.00000
238 10.4417 0.00000
239 10.5141 0.00000
240 10.5657 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2614 2.00000
2 -18.0488 2.00000
3 -17.8969 2.00000
4 -17.7593 2.00000
5 -17.6373 2.00000
6 -17.6008 2.00000
7 -17.5215 2.00000
8 -17.4192 2.00000
9 -17.3513 2.00000
10 -17.2716 2.00000
11 -17.2202 2.00000
12 -17.1110 2.00000
13 -17.0576 2.00000
14 -16.9139 2.00000
15 -16.8680 2.00000
16 -16.8304 2.00000
17 -16.8138 2.00000
18 -16.7403 2.00000
19 -16.7067 2.00000
20 -16.6339 2.00000
21 -16.5842 2.00000
22 -16.5593 2.00000
23 -16.5187 2.00000
24 -16.4493 2.00000
25 -16.3747 2.00000
26 -16.3347 2.00000
27 -16.3113 2.00000
28 -16.2633 2.00000
29 -16.2363 2.00000
30 -16.2262 2.00000
31 -15.9648 2.00000
32 -14.0582 2.00000
33 -13.5190 2.00000
34 -13.3725 2.00000
35 -13.0447 2.00000
36 -12.9681 2.00000
37 -12.8809 2.00000
38 -12.7617 2.00000
39 -12.6120 2.00000
40 -10.1119 2.00000
41 -9.9485 2.00000
42 -9.6256 2.00000
43 -9.4988 2.00000
44 -9.2647 2.00000
45 -9.1906 2.00000
46 -8.4294 2.00000
47 -7.5192 2.00000
48 -7.1759 2.00000
49 -7.0764 2.00000
50 -6.9120 2.00000
51 -6.7353 2.00000
52 -6.6801 2.00000
53 -6.5911 2.00000
54 -6.4936 2.00000
55 -6.3399 2.00000
56 -6.2710 2.00000
57 -6.1560 2.00000
58 -5.9292 2.00000
59 -5.8932 2.00000
60 -5.6380 2.00000
61 -5.4607 2.00000
62 -5.3708 2.00000
63 -5.2136 2.00000
64 -5.1016 2.00000
65 -4.9501 2.00000
66 -4.9186 2.00000
67 -4.7960 2.00000
68 -4.6833 2.00000
69 -4.5917 2.00000
70 -4.4780 2.00000
71 -4.4346 2.00000
72 -4.3741 2.00000
73 -4.2834 2.00000
74 -4.1989 2.00000
75 -4.1663 2.00000
76 -4.0779 2.00000
77 -4.0344 2.00000
78 -3.9730 2.00000
79 -3.9243 2.00000
80 -3.7952 2.00000
81 -3.7767 2.00000
82 -3.7434 2.00000
83 -3.6607 2.00000
84 -3.5784 2.00000
85 -3.5665 2.00000
86 -3.4838 2.00000
87 -3.4416 2.00000
88 -3.3959 2.00000
89 -3.3077 2.00000
90 -3.2954 2.00000
91 -3.2080 2.00000
92 -3.1638 2.00000
93 -3.0396 2.00000
94 -3.0201 2.00000
95 -2.9366 2.00000
96 -2.8942 2.00000
97 -2.8804 2.00000
98 -2.7175 2.00000
99 -2.6783 2.00000
100 -2.5885 2.00000
101 -2.5685 2.00000
102 -2.5441 2.00000
103 -2.4548 2.00000
104 -2.4479 2.00000
105 -2.3853 2.00000
106 -2.3121 2.00000
107 -2.2506 2.00000
108 -2.1936 2.00000
109 -2.1442 2.00000
110 -2.0356 2.00000
111 -1.9742 2.00000
112 -1.8735 2.00000
113 -1.8496 2.00000
114 -1.8187 2.00000
115 -1.7990 2.00000
116 -1.7787 2.00000
117 -1.6940 2.00000
118 -1.6407 2.00000
119 -1.6279 2.00000
120 -1.5484 2.00000
121 -1.5053 2.00000
122 -1.4547 2.00000
123 -1.3912 2.00000
124 -1.3649 2.00000
125 -1.3218 2.00000
126 -1.2700 2.00000
127 -1.2001 2.00000
128 -1.1644 2.00000
129 -1.1042 2.00000
130 -1.0774 2.00000
131 -1.0486 2.00000
132 -1.0226 2.00000
133 -0.9419 2.00000
134 -0.9072 2.00000
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198 7.2712 -0.00000
199 7.5834 -0.00000
200 7.7230 -0.00000
201 7.8987 -0.00000
202 7.9730 -0.00000
203 8.0205 -0.00000
204 8.1638 -0.00000
205 8.2159 -0.00000
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207 8.3746 -0.00000
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211 8.6864 -0.00000
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213 8.7581 -0.00000
214 8.7664 -0.00000
215 8.9068 -0.00000
216 8.9581 -0.00000
217 9.0471 -0.00000
218 9.1228 -0.00000
219 9.2073 -0.00000
220 9.2598 -0.00000
221 9.3721 -0.00000
222 9.4199 -0.00000
223 9.4915 -0.00000
224 9.5154 -0.00000
225 9.5868 -0.00000
226 9.6881 0.00000
227 9.7023 0.00000
228 9.7341 0.00000
229 9.8361 0.00000
230 9.9010 0.00000
231 9.9887 0.00000
232 10.0284 0.00000
233 10.0939 0.00000
234 10.1549 0.00000
235 10.2107 0.00000
236 10.2594 0.00000
237 10.3282 0.00000
238 10.4142 0.00000
239 10.4420 0.00000
240 10.5074 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.779 26.202 0.005 0.019 -0.003 0.009 0.036 -0.006
26.202 36.565 0.007 0.027 -0.004 0.012 0.051 -0.008
0.005 0.007 4.228 -0.000 0.000 7.882 -0.000 0.000
0.019 0.027 -0.000 4.221 0.000 -0.000 7.869 0.000
-0.003 -0.004 0.000 0.000 4.226 0.000 0.000 7.878
0.009 0.012 7.882 -0.000 0.000 14.703 -0.000 0.000
0.036 0.051 -0.000 7.869 0.000 -0.000 14.679 0.000
-0.006 -0.008 0.000 0.000 7.878 0.000 0.000 14.696
total augmentation occupancy for first ion, spin component: 1
9.602 -4.895 0.155 2.879 -1.012 -0.084 -1.053 0.418
-4.895 2.849 -0.157 -2.121 0.706 0.076 0.680 -0.272
0.155 -0.157 3.870 1.391 1.831 -1.207 -0.509 -0.684
2.879 -2.121 1.391 4.791 -0.430 -0.515 -1.359 0.122
-1.012 0.706 1.831 -0.430 4.388 -0.684 0.124 -1.379
-0.084 0.076 -1.207 -0.515 -0.684 0.396 0.180 0.253
-1.053 0.680 -0.509 -1.359 0.124 0.180 0.424 -0.033
0.418 -0.272 -0.684 0.122 -1.379 0.253 -0.033 0.453
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4359.59902 -3995.78439 -3515.48635 509.37709 -311.68610 207.56217
Hartree 2518.78623 2655.67736 2960.13208 77.94749 -228.28800 64.42696
E(xc) -1642.70015 -1641.99154 -1642.34063 0.51790 -0.27723 0.68983
Local -3439.04317 -3871.65250 -4658.27890 -545.03415 537.56749 -250.92383
n-local -106.33788 -101.45682 -95.47952 14.85797 0.63823 -4.01561
augment 91.17651 88.74003 86.31449 -3.67910 -0.60249 -0.57969
Kinetic 6466.27683 6396.16811 6391.82623 -63.42846 -1.37988 -24.75671
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 5.9370132 7.0779079 4.0650593 -9.4412476 -4.0279841 -7.5968846
in kB 9.0697950 10.8127053 6.2100678 -14.4231076 -6.1534291 -11.6055302
external PRESSURE = 8.6975227 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.385E+02 -.103E+03 -.160E+02 -.146E-12 -.142E-13 -.924E-13 -.386E+02 0.103E+03 0.160E+02 -.149E-03 0.463E-03 -.164E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.31941 6.40878 8.50020 0.092153 -0.033867 0.039596
7.93059 5.60339 8.18332 -0.147765 -0.020421 -0.104111
3.76977 4.43720 -0.05276 0.085024 -0.050180 -0.061534
2.02595 8.19212 2.50266 0.003830 -0.046640 0.042284
6.82948 8.36289 0.34552 -0.072774 -0.011734 -0.058877
6.25096 5.49156 6.62850 -0.216504 0.073293 0.004701
2.21273 1.27629 5.15616 -0.078090 0.009896 -0.095933
5.35654 4.63201 2.67129 -0.002818 0.053416 0.001046
5.40309 1.06661 9.45153 0.002807 0.027545 0.048084
0.19113 4.86498 5.45707 -0.062666 0.082931 -0.015200
4.43891 0.07908 6.90653 -0.015216 -0.000118 -0.060862
2.18351 2.55489 9.89244 -0.044592 -0.021588 0.040509
9.91020 1.24219 8.98353 -0.037782 -0.078335 -0.022517
8.65585 8.79994 4.20977 -0.011362 -0.042907 -0.008354
5.90995 1.71230 2.19020 0.005785 -0.037372 -0.015939
9.88490 6.95685 0.58789 0.104252 0.087305 0.025569
8.78917 3.56655 7.51256 -0.038965 -0.094084 0.040623
6.17425 2.55330 7.05117 -0.002944 0.020378 0.015172
1.23906 2.02581 2.39439 0.060708 0.033069 0.115863
5.82689 8.19577 5.38035 -0.000371 -0.031257 -0.072487
0.23034 9.60799 6.54857 0.107626 0.015166 -0.040848
4.93613 9.02445 2.64300 -0.005693 -0.038542 0.003856
0.23488 6.98300 7.69329 0.003133 0.033590 0.010132
8.37949 5.81731 3.16320 -0.016813 -0.032148 -0.002203
9.14711 1.18986 1.83110 -0.017071 0.081068 -0.001576
5.78880 7.40339 9.66763 0.029800 0.001948 -0.136941
3.99477 5.60025 8.98615 0.080493 0.043707 0.020014
4.97153 4.63148 1.04379 0.003249 -0.139273 0.054855
2.04754 1.09850 3.52783 -0.087011 -0.040268 -0.005313
2.17940 1.64755 1.09202 0.091122 -0.127575 0.067100
3.68764 2.94156 9.29913 0.070050 0.185710 -0.012214
5.53403 3.99150 6.60588 0.067087 -0.020513 -0.027924
6.12819 8.27546 1.83128 0.057822 0.052193 0.028062
6.20541 6.60405 5.41400 -0.013706 0.006587 -0.009787
4.20519 0.39515 8.49565 -0.020732 0.070881 0.075200
5.06241 1.58705 0.79615 0.031722 -0.079444 -0.066122
8.40427 7.42295 3.39857 -0.028166 0.055368 0.048221
6.13240 2.33031 8.66392 -0.057448 -0.067888 -0.024309
5.42816 1.28691 6.34863 0.118663 0.000070 0.007203
0.36378 6.47319 9.26946 -0.033712 -0.013512 0.017424
1.33103 1.66172 8.82722 0.031742 0.081103 -0.142991
8.75294 6.98525 7.52946 0.011641 0.026769 -0.059534
1.01702 7.80596 1.23671 0.067951 0.114317 0.007928
7.74741 2.59408 6.62576 -0.056272 0.028724 0.008615
9.13757 2.69095 8.86925 0.056286 -0.013574 0.027789
6.87149 5.25971 2.84558 0.050242 0.077703 0.020786
4.76444 8.35414 4.13480 -0.037762 0.116606 0.018090
5.07243 8.70444 6.77378 -0.029799 -0.004052 0.027161
9.86946 8.63493 5.30892 0.021371 -0.058068 0.041733
3.48360 8.83967 1.89578 0.010845 -0.059750 -0.048754
5.52720 0.34747 2.98825 -0.029382 -0.052769 0.046855
0.80834 5.96739 6.51753 -0.034262 0.068149 0.046598
10.05824 3.59135 6.46827 -0.100743 0.044830 -0.017407
8.99821 5.18778 4.57757 -0.002395 -0.078194 -0.030898
2.95908 2.74841 5.37369 -0.033686 -0.009791 -0.007718
9.60813 0.63886 0.33018 -0.055666 -0.047557 -0.000063
6.70947 9.94225 9.57547 -0.045589 0.090738 0.037718
9.33199 -0.01190 3.17465 -0.012843 0.025249 -0.013577
1.97647 4.30762 0.33852 -0.012058 -0.095039 0.061882
9.19289 0.01191 7.81278 0.010925 0.025042 0.059704
3.98773 5.54823 3.55828 -0.051956 -0.022129 -0.086826
7.22210 9.32316 5.20314 0.019065 0.001563 -0.008040
9.47247 5.50121 1.68582 -0.041702 -0.043935 0.113657
8.53980 8.03916 0.38280 -0.044503 -0.030139 -0.059472
3.15053 0.00413 5.80717 0.110608 0.128530 -0.071216
1.40435 4.39566 4.37086 -0.006395 -0.022600 0.051783
1.13424 8.45451 7.48193 -0.074652 0.043585 0.108245
5.34701 2.99098 3.15463 0.009811 0.016579 -0.037545
7.59960 1.95730 1.75872 0.093849 -0.047233 -0.089864
0.73989 0.97718 5.92551 0.027279 0.038460 -0.030505
3.72506 5.08458 4.93553 -0.040674 -0.012961 0.061221
2.69545 4.02905 4.93450 0.046522 -0.100804 -0.025733
8.96067 8.96865 0.20500 -0.019712 -0.071798 0.038887
3.23074 9.35290 5.18906 0.005566 -0.032249 -0.039440
2.06391 8.23976 7.11762 0.076265 0.011673 0.064795
5.03435 2.76814 4.10002 -0.033295 -0.004916 0.011129
7.61099 2.68183 1.02572 0.009315 0.012666 0.010568
0.05454 1.73190 5.99437 0.021653 0.053319 0.084783
6.85395 9.58930 8.54246 -0.039811 -0.042909 0.021025
9.49818 0.72357 3.99408 0.057448 -0.093920 0.037975
1.42902 5.01571 9.87234 0.006252 0.002198 -0.018271
8.33211 0.53274 7.38265 -0.024469 0.009190 -0.002740
4.25107 6.60239 3.60969 0.038276 -0.026206 -0.105754
7.60553 9.43363 6.22310 -0.009919 0.033855 -0.011615
0.26435 5.18779 2.13778 0.039822 -0.014481 -0.052622
7.59384 0.37927 9.80206 0.024724 0.027159 0.046229
0.20030 9.75779 3.00974 -0.006163 0.021942 0.009319
1.67956 4.40276 1.38276 -0.083140 -0.067153 0.101468
8.84733 9.30549 8.38433 -0.037061 0.028105 -0.065015
3.08299 5.49895 2.90638 0.047963 -0.038490 0.085415
6.83008 0.13355 4.88453 0.000450 -0.015555 0.018845
9.11178 4.65326 1.08642 -0.010376 0.006841 -0.024514
3.34915 5.86862 5.48461 0.058168 0.015793 -0.105053
1.04322 3.67382 3.68047 0.017123 0.049127 0.022499
-----------------------------------------------------------------------------------
total drift: -0.025606 -0.042671 0.002331
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.8831059057 eV
energy without entropy= -629.8276399287 energy(sigma->0) = -629.86461725
d Force = 0.2567983E-01[ 0.159E-01, 0.355E-01] d Energy = 0.2554734E-01 0.132E-03
d Force =-0.9940724E+00[-0.855E+00,-0.113E+01] d Ewald =-0.9937992E+00-0.273E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.025547 1 .order -0.025680 -0.035478 -0.015882
(g-gl).g = 0.700E-01 g.g = 0.848E-01 gl.gl = 0.944E-01
g(Force) = 0.848E-01 g(Stress)= 0.000E+00 ortho =-0.580E-02
gamma = 0.74125
trial = 0.44093
opt step = 0.82772 (harmonic = 0.79826) maximal distance =0.05135516
next E = -629.889982 (d E = -0.03242)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.2401467E-01 (-0.1728701E+01)
number of electron 379.0000065 magnetization
augmentation part 18.6701700 magnetization
free energy = -0.629859099455E+03 energy without entropy= -0.629803612636E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 2) ---------------------------------------
eigenvalue-minimisations : 4448
total energy-change (2. order) :-0.3313393E-01 (-0.3737583E-01)
number of electron 379.0000065 magnetization
augmentation part 18.6723710 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8461
0.8461
free energy = -0.629892233383E+03 energy without entropy= -0.629836750961E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 3) ---------------------------------------
eigenvalue-minimisations : 4600
total energy-change (2. order) : 0.2091984E-02 (-0.6186500E-03)
number of electron 379.0000065 magnetization
augmentation part 18.6705387 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5062
1.0036 2.0088
free energy = -0.629890141400E+03 energy without entropy= -0.629834659682E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 4) ---------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) : 0.8812194E-03 (-0.6267565E-03)
number of electron 379.0000065 magnetization
augmentation part 18.6680257 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2936
2.1528 0.9366 0.7914
free energy = -0.629889260180E+03 energy without entropy= -0.629833778052E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 5) ---------------------------------------
eigenvalue-minimisations : 4400
total energy-change (2. order) :-0.4418107E-04 (-0.1568120E-03)
number of electron 379.0000065 magnetization
augmentation part 18.6687767 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2381
2.3043 0.8753 0.8863 0.8863
free energy = -0.629889304361E+03 energy without entropy= -0.629833822979E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 6) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.2472760E-04 (-0.4572951E-04)
number of electron 379.0000065 magnetization
augmentation part 18.6691823 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2622
2.2929 1.0704 1.0704 0.9386 0.9386
free energy = -0.629889279634E+03 energy without entropy= -0.629833799216E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 7) ---------------------------------------
eigenvalue-minimisations : 3376
total energy-change (2. order) : 0.6406957E-05 (-0.4354017E-05)
number of electron 379.0000065 magnetization
augmentation part 18.6691823 magnetization
free energy = -0.629889273227E+03 energy without entropy= -0.629833792601E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.5331 2 -85.0621 3 -86.5816 4 -86.1269 5 -86.4562
6 -86.2858 7 -86.3988 8 -86.2743 9 -86.5347 10 -86.7010
11 -86.9543 12 -86.3879 13 -86.5691 14 -85.8580 15 -86.5769
16 -86.5419 17 -86.3187 18 -86.7885 19 -85.9786 20 -86.6733
21 -85.8690 22 -87.0569 23 -86.6750 24 -86.5878 25 -86.2844
26 -72.9499 27 -73.0053 28 -72.8213 29 -72.6882 30 -72.5430
31 -72.4181 32 -72.8823 33 -72.7496 34 -73.0429 35 -72.7971
36 -72.5816 37 -72.5519 38 -72.5634 39 -73.0020 40 -72.6069
41 -72.7845 42 -72.3061 43 -72.6628 44 -72.6422 45 -72.6537
46 -72.6458 47 -73.0677 48 -73.0884 49 -72.1644 50 -72.7751
51 -72.8905 52 -72.7245 53 -72.6804 54 -72.7513 55 -73.0083
56 -73.0436 57 -49.9345 58 -50.2787 59 -49.9430 60 -49.9984
61 -50.7729 62 -49.9375 63 -50.2046 64 -64.9486 65 -65.0502
66 -64.8140 67 -64.6968 68 -64.7859 69 -65.3206 70 -64.6413
71 -64.7949 72 -29.9867 73 -35.7266 74 -35.9990 75 -35.7123
76 -35.7672 77 -36.1559 78 -35.5610 79 -34.4308 80 -34.5649
81 -34.0287 82 -34.4041 83 -34.0634 84 -34.4318 85 -34.3563
86 -34.3435 87 -34.5364 88 -34.3075 89 -34.3096 90 -33.7801
91 -34.2423 92 -34.2336 93 -35.3960 94 -35.3526
E-fermi : 4.3230 XC(G=0): -9.0450 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2764 2.00000
2 -18.0616 2.00000
3 -17.8601 2.00000
4 -17.7366 2.00000
5 -17.6563 2.00000
6 -17.6108 2.00000
7 -17.5408 2.00000
8 -17.4457 2.00000
9 -17.3429 2.00000
10 -17.2604 2.00000
11 -17.1930 2.00000
12 -17.1218 2.00000
13 -17.0809 2.00000
14 -16.8889 2.00000
15 -16.8774 2.00000
16 -16.8291 2.00000
17 -16.8068 2.00000
18 -16.7401 2.00000
19 -16.7306 2.00000
20 -16.6415 2.00000
21 -16.6075 2.00000
22 -16.5371 2.00000
23 -16.4962 2.00000
24 -16.4021 2.00000
25 -16.3814 2.00000
26 -16.3587 2.00000
27 -16.3163 2.00000
28 -16.2711 2.00000
29 -16.2442 2.00000
30 -16.2219 2.00000
31 -15.9736 2.00000
32 -14.0693 2.00000
33 -13.5028 2.00000
34 -13.3701 2.00000
35 -13.0132 2.00000
36 -12.9757 2.00000
37 -12.8693 2.00000
38 -12.7684 2.00000
39 -12.5986 2.00000
40 -10.1153 2.00000
41 -9.9503 2.00000
42 -9.6273 2.00000
43 -9.5071 2.00000
44 -9.2799 2.00000
45 -9.1616 2.00000
46 -8.4417 2.00000
47 -7.5637 2.00000
48 -7.2167 2.00000
49 -7.0108 2.00000
50 -6.8939 2.00000
51 -6.7563 2.00000
52 -6.6234 2.00000
53 -6.5925 2.00000
54 -6.5650 2.00000
55 -6.3655 2.00000
56 -6.2009 2.00000
57 -6.1239 2.00000
58 -5.9659 2.00000
59 -5.8202 2.00000
60 -5.6328 2.00000
61 -5.4711 2.00000
62 -5.3341 2.00000
63 -5.2738 2.00000
64 -5.0942 2.00000
65 -4.9397 2.00000
66 -4.8335 2.00000
67 -4.8162 2.00000
68 -4.6528 2.00000
69 -4.5681 2.00000
70 -4.5255 2.00000
71 -4.4624 2.00000
72 -4.3982 2.00000
73 -4.3174 2.00000
74 -4.2319 2.00000
75 -4.1984 2.00000
76 -4.0679 2.00000
77 -4.0581 2.00000
78 -3.9859 2.00000
79 -3.9101 2.00000
80 -3.8311 2.00000
81 -3.7881 2.00000
82 -3.7350 2.00000
83 -3.6163 2.00000
84 -3.5814 2.00000
85 -3.5642 2.00000
86 -3.5506 2.00000
87 -3.4125 2.00000
88 -3.3815 2.00000
89 -3.2884 2.00000
90 -3.2559 2.00000
91 -3.1930 2.00000
92 -3.1336 2.00000
93 -3.0522 2.00000
94 -2.9800 2.00000
95 -2.9488 2.00000
96 -2.8479 2.00000
97 -2.8110 2.00000
98 -2.7780 2.00000
99 -2.6855 2.00000
100 -2.6484 2.00000
101 -2.6335 2.00000
102 -2.5807 2.00000
103 -2.5200 2.00000
104 -2.4466 2.00000
105 -2.3447 2.00000
106 -2.2898 2.00000
107 -2.2343 2.00000
108 -2.1532 2.00000
109 -2.1258 2.00000
110 -2.0925 2.00000
111 -1.9909 2.00000
112 -1.9117 2.00000
113 -1.8710 2.00000
114 -1.8206 2.00000
115 -1.7703 2.00000
116 -1.7222 2.00000
117 -1.6899 2.00000
118 -1.6213 2.00000
119 -1.5930 2.00000
120 -1.5601 2.00000
121 -1.5282 2.00000
122 -1.4427 2.00000
123 -1.4057 2.00000
124 -1.3257 2.00000
125 -1.3136 2.00000
126 -1.2663 2.00000
127 -1.2389 2.00000
128 -1.1714 2.00000
129 -1.1355 2.00000
130 -1.0798 2.00000
131 -1.0176 2.00000
132 -0.9928 2.00000
133 -0.9587 2.00000
134 -0.9408 2.00000
135 -0.8802 2.00000
136 -0.8448 2.00000
137 -0.8232 2.00000
138 -0.7749 2.00000
139 -0.7208 2.00000
140 -0.6669 2.00000
141 -0.6524 2.00000
142 -0.5719 2.00000
143 -0.5412 2.00000
144 -0.5006 2.00000
145 -0.4958 2.00000
146 -0.4720 2.00000
147 -0.4339 2.00000
148 -0.4308 2.00000
149 -0.3771 2.00000
150 -0.3302 2.00000
151 -0.2717 2.00000
152 -0.2565 2.00000
153 -0.1625 2.00000
154 -0.1281 2.00000
155 -0.0963 2.00000
156 -0.0791 2.00000
157 -0.0232 2.00000
158 0.0150 2.00000
159 0.0521 2.00000
160 0.0745 2.00000
161 0.1863 2.00000
162 0.2039 2.00000
163 0.2309 2.00000
164 0.2837 2.00000
165 0.3486 2.00000
166 0.3805 2.00000
167 0.4340 2.00000
168 0.4639 2.00000
169 0.5037 2.00000
170 0.5728 2.00000
171 0.6094 2.00000
172 0.6840 2.00000
173 0.7018 2.00000
174 0.7896 2.00000
175 0.8564 2.00000
176 0.9760 2.00000
177 1.0703 2.00000
178 1.1420 2.00000
179 1.2197 2.00000
180 1.3552 2.00000
181 1.5151 2.00000
182 1.5773 2.00000
183 1.7433 2.00000
184 1.7926 2.00000
185 1.8785 2.00000
186 2.3280 2.00000
187 2.7341 2.00000
188 2.9226 2.00000
189 3.2517 2.00000
190 4.3284 0.95391
191 5.6257 -0.00000
192 5.8766 -0.00000
193 6.3406 -0.00000
194 6.5879 -0.00000
195 6.7607 -0.00000
196 6.9291 -0.00000
197 6.9710 -0.00000
198 7.2430 -0.00000
199 7.4303 -0.00000
200 7.6443 -0.00000
201 7.8633 -0.00000
202 8.0624 -0.00000
203 8.1215 -0.00000
204 8.1813 -0.00000
205 8.2674 -0.00000
206 8.3074 -0.00000
207 8.3582 -0.00000
208 8.4444 -0.00000
209 8.5606 -0.00000
210 8.6060 -0.00000
211 8.7244 -0.00000
212 8.7789 -0.00000
213 8.8316 -0.00000
214 8.8717 -0.00000
215 8.9628 -0.00000
216 8.9967 -0.00000
217 9.0963 -0.00000
218 9.1464 -0.00000
219 9.1823 -0.00000
220 9.2426 -0.00000
221 9.3416 -0.00000
222 9.3832 -0.00000
223 9.4696 -0.00000
224 9.5528 -0.00000
225 9.5803 -0.00000
226 9.6193 -0.00000
227 9.6548 0.00000
228 9.7605 0.00000
229 9.8239 0.00000
230 9.9030 0.00000
231 9.9349 0.00000
232 10.0280 0.00000
233 10.0857 0.00000
234 10.1623 0.00000
235 10.2326 0.00000
236 10.2683 0.00000
237 10.3932 0.00000
238 10.4430 0.00000
239 10.5162 0.00000
240 10.5700 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2679 2.00000
2 -18.0549 2.00000
3 -17.9016 2.00000
4 -17.7489 2.00000
5 -17.6449 2.00000
6 -17.5904 2.00000
7 -17.5266 2.00000
8 -17.4261 2.00000
9 -17.3491 2.00000
10 -17.2730 2.00000
11 -17.2221 2.00000
12 -17.1093 2.00000
13 -17.0578 2.00000
14 -16.9172 2.00000
15 -16.8719 2.00000
16 -16.8291 2.00000
17 -16.8073 2.00000
18 -16.7444 2.00000
19 -16.7076 2.00000
20 -16.6352 2.00000
21 -16.5803 2.00000
22 -16.5573 2.00000
23 -16.5182 2.00000
24 -16.4471 2.00000
25 -16.3652 2.00000
26 -16.3269 2.00000
27 -16.3122 2.00000
28 -16.2707 2.00000
29 -16.2441 2.00000
30 -16.2264 2.00000
31 -15.9748 2.00000
32 -14.0673 2.00000
33 -13.5026 2.00000
34 -13.3707 2.00000
35 -13.0156 2.00000
36 -12.9778 2.00000
37 -12.8707 2.00000
38 -12.7664 2.00000
39 -12.5979 2.00000
40 -10.1169 2.00000
41 -9.9551 2.00000
42 -9.6230 2.00000
43 -9.5024 2.00000
44 -9.2631 2.00000
45 -9.1893 2.00000
46 -8.4299 2.00000
47 -7.5157 2.00000
48 -7.1790 2.00000
49 -7.0758 2.00000
50 -6.9095 2.00000
51 -6.7343 2.00000
52 -6.6759 2.00000
53 -6.5890 2.00000
54 -6.4946 2.00000
55 -6.3343 2.00000
56 -6.2722 2.00000
57 -6.1547 2.00000
58 -5.9324 2.00000
59 -5.8948 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.777 26.200 0.005 0.019 -0.003 0.009 0.036 -0.005
26.200 36.561 0.006 0.026 -0.004 0.012 0.050 -0.007
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-0.005 -0.007 0.000 -0.000 7.877 -0.000 -0.000 14.694
total augmentation occupancy for first ion, spin component: 1
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2.786 -2.063 1.396 4.761 -0.451 -0.518 -1.348 0.132
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0.428 -0.277 -0.662 0.132 -1.358 0.245 -0.037 0.445
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4368.35720 -3991.37544 -3510.49300 510.14320 -310.82943 207.29329
Hartree 2512.17076 2658.41447 2964.58962 78.36714 -227.81870 63.83384
E(xc) -1642.67633 -1642.01613 -1642.34122 0.52055 -0.26400 0.68251
Local -3423.86629 -3878.91133 -4667.69175 -546.22670 536.28303 -250.05043
n-local -106.51220 -100.99926 -95.50033 14.84754 0.57452 -3.89671
augment 91.17604 88.74634 86.32247 -3.67059 -0.60439 -0.58587
Kinetic 6466.05033 6396.22099 6391.90947 -63.60826 -1.74433 -24.71219
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 5.3627838 7.4573110 4.1729179 -9.6271223 -4.4033013 -7.4355712
in kB 8.1925622 11.3923079 6.3748401 -14.7070629 -6.7267899 -11.3590966
external PRESSURE = 8.6532367 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.110E+02 -.299E+02 0.984E+01 -.961E+01 0.355E+02 -.961E+01 -.135E+01 -.563E+01 -.362E+00 -.582E-03 0.198E-03 0.351E-03
-.147E+02 -.644E+01 -.380E+02 0.165E+02 0.701E+01 0.430E+02 -.190E+01 -.536E+00 -.502E+01 0.766E-03 0.290E-03 -.527E-04
-.386E+02 0.160E+02 -.131E+02 0.433E+02 -.175E+02 0.153E+02 -.465E+01 0.151E+01 -.224E+01 0.137E-03 0.987E-05 0.670E-03
-.293E+02 -.175E+02 -.954E+01 0.337E+02 0.205E+02 0.107E+02 -.445E+01 -.300E+01 -.115E+01 0.663E-03 0.195E-03 -.387E-03
-.387E+02 0.180E+02 0.110E+02 0.434E+02 -.198E+02 -.117E+02 -.468E+01 0.180E+01 0.684E+00 -.399E-04 0.121E-04 0.627E-03
0.163E+02 -.147E+02 -.426E+02 -.178E+02 0.152E+02 0.480E+02 0.138E+01 -.505E+00 -.525E+01 -.222E-03 0.185E-03 0.917E-03
0.114E+02 0.342E+02 -.187E+02 -.132E+02 -.386E+02 0.214E+02 0.178E+01 0.440E+01 -.281E+01 0.638E-04 0.458E-03 -.610E-03
0.454E+02 -.102E+02 0.359E+02 -.496E+02 0.997E+01 -.387E+02 0.423E+01 0.217E+00 0.293E+01 -.106E-02 0.149E-03 0.659E-03
-.280E+01 -.471E+02 0.148E+02 0.822E+00 0.520E+02 -.163E+02 0.197E+01 -.495E+01 0.158E+01 0.542E-03 0.752E-04 0.922E-04
0.126E+02 0.387E+02 0.236E+02 -.144E+02 -.429E+02 -.265E+02 0.173E+01 0.418E+01 0.293E+01 0.621E-03 0.279E-03 0.416E-03
0.293E+02 -.584E+02 -.438E+02 -.317E+02 0.637E+02 0.475E+02 0.248E+01 -.525E+01 -.378E+01 -.528E-03 0.182E-04 -.682E-03
0.291E+02 0.279E+02 0.507E+02 -.310E+02 -.315E+02 -.545E+02 0.195E+01 0.357E+01 0.377E+01 0.121E-03 -.975E-05 0.300E-03
-----------------------------------------------------------------------------------------------
0.381E+02 -.104E+03 -.160E+02 -.782E-13 0.160E-12 0.206E-12 -.381E+02 0.104E+03 0.160E+02 0.141E-03 0.641E-04 -.104E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.33289 6.40082 8.50295 0.024962 -0.017510 0.199613
7.92363 5.60813 8.17072 -0.149735 -0.030455 -0.081310
3.77619 4.43216 -0.05470 0.052381 -0.027615 -0.072695
2.02449 8.18652 2.49739 0.034508 -0.026835 -0.013018
6.82358 8.36075 0.34403 0.053061 0.069668 0.035699
6.24218 5.49337 6.62225 -0.222205 0.072953 -0.069846
2.21636 1.27879 5.15422 -0.148345 -0.011910 -0.078643
5.36191 4.62996 2.66910 -0.023144 0.114765 -0.106820
5.40237 1.06461 9.45035 -0.065537 0.080259 0.131475
0.19367 4.86438 5.45816 -0.099649 0.079721 -0.021528
4.44284 0.07953 6.90698 -0.134056 0.009909 -0.167039
2.17546 2.55891 9.89596 0.103239 0.032619 -0.014662
9.90592 1.24653 8.98718 -0.119232 -0.045799 -0.040607
8.65941 8.79754 4.21014 0.025868 -0.093113 -0.011122
5.90479 1.70794 2.19143 0.052047 0.117756 0.042222
9.88330 6.95093 0.58362 0.071285 0.127790 0.024607
8.78759 3.57031 7.51798 0.010773 -0.066630 0.046601
6.17234 2.55533 7.05167 0.004807 0.054003 0.077497
1.23354 2.02705 2.39968 0.045398 0.056568 0.018256
5.82428 8.19481 5.37646 0.008832 -0.003297 -0.098004
0.22950 9.61601 6.55374 0.160654 -0.035064 -0.072607
4.93213 9.02324 2.64207 0.068210 0.016369 0.016813
0.23294 6.98507 7.68995 -0.029789 0.021616 0.055441
8.38577 5.81401 3.16359 -0.065402 -0.091460 -0.108887
9.14371 1.18894 1.83388 -0.032736 0.087478 0.004666
5.77787 7.40571 9.67791 -0.064670 -0.137842 -0.295415
4.00022 5.59180 8.98033 0.164357 0.085572 -0.000124
4.98283 4.62455 1.03632 0.013282 -0.128882 0.155737
2.04545 1.09975 3.52551 -0.046501 -0.071376 0.090750
2.17417 1.65341 1.09437 0.053421 -0.164586 0.114873
3.68651 2.93692 9.30175 -0.049383 0.144466 0.005992
5.53032 3.99065 6.60493 0.045731 0.005826 -0.034234
6.13368 8.28132 1.83622 0.024781 0.059647 0.044985
6.20038 6.60399 5.40572 0.000821 -0.019557 -0.011910
4.20316 0.39331 8.49512 0.002741 0.074594 0.075279
5.06187 1.58429 0.79864 -0.000485 -0.117044 -0.217135
8.41198 7.41750 3.39888 -0.002637 0.164572 0.094287
6.12949 2.32916 8.66389 -0.053131 -0.048892 -0.016395
5.43356 1.28779 6.35013 0.057565 -0.095333 -0.032119
0.35697 6.46338 9.26477 -0.038222 0.013314 -0.035490
1.32316 1.66854 8.82741 0.111606 0.095632 -0.109668
8.74860 6.98831 7.52409 0.070239 0.044826 -0.053710
1.01810 7.80161 1.22790 0.060924 0.112956 0.026320
7.74527 2.60273 6.63233 -0.017224 0.005018 -0.045721
9.13429 2.69745 8.87553 0.055459 -0.031297 0.044500
6.87701 5.25635 2.84142 0.072439 0.097267 0.044223
4.75740 8.35691 4.13541 -0.052039 0.099541 -0.002606
5.07594 8.70601 6.77060 -0.048733 0.007088 0.055027
9.87283 8.64057 5.31413 -0.037702 -0.070217 -0.011182
3.48499 8.83594 1.88831 -0.067685 -0.082201 -0.023499
5.51936 0.34960 2.99191 -0.076043 -0.178081 0.082377
0.80797 5.97133 6.51360 -0.030590 0.106141 0.060773
10.06015 3.59650 6.47640 -0.136420 0.036093 -0.011725
9.00049 5.18246 4.57512 0.047968 -0.108467 0.045812
2.96546 2.74765 5.37426 -0.028827 0.094181 -0.049848
9.60127 0.64083 0.33099 -0.035895 -0.061026 0.012548
6.70627 9.94171 9.57457 0.030261 0.077447 0.108820
9.33531 -0.01567 3.17389 -0.002143 0.034419 0.000400
1.98217 4.31201 0.34844 0.055920 -0.139969 0.080893
9.18864 0.02195 7.81225 0.032887 -0.037838 0.077405
3.98849 5.54736 3.54920 -0.076719 -0.013569 -0.056074
7.22231 9.31881 5.19693 0.025295 0.011354 0.061171
9.47690 5.49539 1.68310 -0.064602 -0.020188 0.155531
8.53567 8.03365 0.38125 0.007111 0.046512 -0.089282
3.14684 0.00611 5.80772 0.305208 -0.030502 -0.045899
1.40734 4.39370 4.37436 0.001431 -0.011264 0.061948
1.13026 8.45907 7.48906 -0.093853 0.041672 0.106634
5.34528 2.99339 3.15506 0.077160 -0.074406 -0.203118
7.59500 1.95357 1.76376 0.121810 -0.070143 -0.076240
0.74459 0.98203 5.92927 -0.018928 0.099367 -0.048765
3.72758 5.08903 4.93051 -0.046993 -0.034211 0.057749
2.70060 4.03021 4.93446 0.055223 -0.154585 -0.014369
8.95873 8.96522 0.20402 -0.063912 -0.161230 0.055640
3.23477 9.35342 5.18733 -0.009575 0.070289 0.026760
2.06473 8.24966 7.13345 0.065461 0.016334 0.069814
5.03546 2.77278 4.09759 -0.084433 -0.042187 0.166832
7.60645 2.67888 1.03245 0.007803 0.032616 -0.006952
0.05911 1.73797 5.99924 0.054549 0.027004 0.081001
6.85106 9.58669 8.54450 -0.033549 -0.056454 -0.047790
9.50833 0.71617 3.99601 0.051059 -0.097317 0.020176
1.42878 5.02394 9.89634 -0.011619 0.049660 -0.067885
8.32930 0.53831 7.37860 -0.064689 0.047480 -0.020503
4.24458 6.60371 3.60072 0.038381 -0.038292 -0.128608
7.60341 9.42619 6.21963 -0.018611 0.030745 -0.044211
0.27138 5.19125 2.13493 0.050151 -0.026137 -0.049483
7.59438 0.37585 9.80140 -0.026070 0.005895 0.039537
0.20231 9.75352 3.00210 -0.008290 0.016078 0.009908
1.70165 4.40104 1.39818 -0.092583 -0.077366 0.099195
8.84180 9.31474 8.38229 -0.029847 0.027891 -0.067591
3.08221 5.48895 2.89808 0.086837 -0.028151 0.104913
6.83502 0.13203 4.88159 -0.007414 -0.014415 0.012633
9.12041 4.64108 1.09047 -0.010129 0.014861 -0.031348
3.34228 5.87412 5.47197 0.064217 0.020559 -0.108175
1.04621 3.67358 3.68240 0.011859 0.034322 0.010527
-----------------------------------------------------------------------------------
total drift: -0.009210 -0.040103 -0.004537
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.8892732266 eV
energy without entropy= -629.8337926014 energy(sigma->0) = -629.87077968
d Force = 0.6122757E-02[-0.169E-02, 0.139E-01] d Energy = 0.6167321E-02-0.446E-04
d Force =-0.6443307E+00[-0.539E+00,-0.750E+00] d Ewald =-0.6441077E+00-0.223E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.2370388E-01 (-0.2968575E+01)
number of electron 379.0000088 magnetization
augmentation part 18.6685409 magnetization
free energy = -0.629865575753E+03 energy without entropy= -0.629810051751E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 2) ---------------------------------------
eigenvalue-minimisations : 4448
total energy-change (2. order) :-0.5654929E-01 (-0.6454100E-01)
number of electron 379.0000089 magnetization
augmentation part 18.6749816 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8310
0.8310
free energy = -0.629922125047E+03 energy without entropy= -0.629866605440E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 3) ---------------------------------------
eigenvalue-minimisations : 4592
total energy-change (2. order) : 0.3650566E-02 (-0.1128317E-02)
number of electron 379.0000089 magnetization
augmentation part 18.6717329 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4599
1.0118 1.9081
free energy = -0.629918474481E+03 energy without entropy= -0.629862955768E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 4) ---------------------------------------
eigenvalue-minimisations : 4536
total energy-change (2. order) : 0.1534846E-02 (-0.1123301E-02)
number of electron 379.0000088 magnetization
augmentation part 18.6674834 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2826
2.1071 0.9233 0.8173
free energy = -0.629916939635E+03 energy without entropy= -0.629861419942E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 5) ---------------------------------------
eigenvalue-minimisations : 4448
total energy-change (2. order) :-0.3565782E-04 (-0.2507244E-03)
number of electron 379.0000088 magnetization
augmentation part 18.6687226 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2837
2.3348 0.8523 0.9739 0.9739
free energy = -0.629916975293E+03 energy without entropy= -0.629861456568E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 6) ---------------------------------------
eigenvalue-minimisations : 4496
total energy-change (2. order) : 0.2777843E-04 (-0.1059903E-03)
number of electron 379.0000089 magnetization
augmentation part 18.6694941 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2582
2.3279 1.0233 1.0233 0.9582 0.9582
free energy = -0.629916947514E+03 energy without entropy= -0.629861430204E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 7) ---------------------------------------
eigenvalue-minimisations : 4432
total energy-change (2. order) : 0.1312066E-04 (-0.1049868E-04)
number of electron 379.0000089 magnetization
augmentation part 18.6697003 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3261
2.5545 1.5048 0.9507 0.9507 1.1927 0.8029
free energy = -0.629916934393E+03 energy without entropy= -0.629861416516E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 8) ---------------------------------------
eigenvalue-minimisations : 3520
total energy-change (2. order) : 0.1167980E-05 (-0.3049074E-05)
number of electron 379.0000089 magnetization
augmentation part 18.6697003 magnetization
free energy = -0.629916933226E+03 energy without entropy= -0.629861415137E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.4832 2 -85.0689 3 -86.5732 4 -86.1375 5 -86.4659
6 -86.2501 7 -86.4170 8 -86.2943 9 -86.5032 10 -86.6992
11 -86.9328 12 -86.3991 13 -86.5693 14 -85.8486 15 -86.5957
16 -86.5658 17 -86.3167 18 -86.7720 19 -85.9838 20 -86.6619
21 -85.8838 22 -87.0497 23 -86.6740 24 -86.6000 25 -86.2796
26 -72.9535 27 -72.9745 28 -72.8207 29 -72.7201 30 -72.5309
31 -72.4252 32 -72.8823 33 -72.7570 34 -73.0416 35 -72.7522
36 -72.5924 37 -72.5600 38 -72.5594 39 -72.9813 40 -72.6129
41 -72.7791 42 -72.3052 43 -72.6822 44 -72.6472 45 -72.6629
46 -72.6732 47 -73.0703 48 -73.0493 49 -72.1582 50 -72.7683
51 -72.8832 52 -72.7205 53 -72.6772 54 -72.7652 55 -73.0321
56 -73.0413 57 -49.9224 58 -50.2716 59 -49.9561 60 -49.9974
61 -50.8006 62 -49.9238 63 -50.2202 64 -64.9504 65 -65.0460
66 -64.8118 67 -64.7037 68 -64.8038 69 -65.3307 70 -64.6570
71 -64.8067 72 -29.9927 73 -35.7496 74 -35.9875 75 -35.6672
76 -35.7397 77 -36.1756 78 -35.5790 79 -34.4055 80 -34.5585
81 -34.0043 82 -34.3871 83 -34.0845 84 -34.4239 85 -34.3638
86 -34.3397 87 -34.5351 88 -34.3041 89 -34.3290 90 -33.8427
91 -34.2307 92 -34.2373 93 -35.4158 94 -35.3568
E-fermi : 4.3120 XC(G=0): -9.0446 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2698 2.00000
2 -18.0650 2.00000
3 -17.8507 2.00000
4 -17.7358 2.00000
5 -17.6495 2.00000
6 -17.6062 2.00000
7 -17.5673 2.00000
8 -17.4477 2.00000
9 -17.3441 2.00000
10 -17.2664 2.00000
11 -17.1902 2.00000
12 -17.1213 2.00000
13 -17.0834 2.00000
14 -16.8913 2.00000
15 -16.8731 2.00000
16 -16.8393 2.00000
17 -16.8067 2.00000
18 -16.7400 2.00000
19 -16.7283 2.00000
20 -16.6463 2.00000
21 -16.5958 2.00000
22 -16.5343 2.00000
23 -16.4895 2.00000
24 -16.4107 2.00000
25 -16.3833 2.00000
26 -16.3652 2.00000
27 -16.3277 2.00000
28 -16.2723 2.00000
29 -16.2460 2.00000
30 -16.2232 2.00000
31 -15.9729 2.00000
32 -14.0686 2.00000
33 -13.5016 2.00000
34 -13.3923 2.00000
35 -13.0152 2.00000
36 -12.9712 2.00000
37 -12.8616 2.00000
38 -12.7763 2.00000
39 -12.6065 2.00000
40 -10.1077 2.00000
41 -9.9462 2.00000
42 -9.6296 2.00000
43 -9.4973 2.00000
44 -9.2757 2.00000
45 -9.1556 2.00000
46 -8.4635 2.00000
47 -7.5570 2.00000
48 -7.2215 2.00000
49 -7.0080 2.00000
50 -6.8857 2.00000
51 -6.7633 2.00000
52 -6.6222 2.00000
53 -6.5951 2.00000
54 -6.5613 2.00000
55 -6.3666 2.00000
56 -6.1951 2.00000
57 -6.1223 2.00000
58 -5.9677 2.00000
59 -5.8192 2.00000
60 -5.6307 2.00000
61 -5.4686 2.00000
62 -5.3359 2.00000
63 -5.2675 2.00000
64 -5.0956 2.00000
65 -4.9428 2.00000
66 -4.8320 2.00000
67 -4.8177 2.00000
68 -4.6552 2.00000
69 -4.5734 2.00000
70 -4.5243 2.00000
71 -4.4606 2.00000
72 -4.3990 2.00000
73 -4.3149 2.00000
74 -4.2331 2.00000
75 -4.1897 2.00000
76 -4.0663 2.00000
77 -4.0593 2.00000
78 -3.9904 2.00000
79 -3.9132 2.00000
80 -3.8297 2.00000
81 -3.7897 2.00000
82 -3.7387 2.00000
83 -3.6145 2.00000
84 -3.5802 2.00000
85 -3.5646 2.00000
86 -3.5516 2.00000
87 -3.4103 2.00000
88 -3.3756 2.00000
89 -3.2848 2.00000
90 -3.2599 2.00000
91 -3.1956 2.00000
92 -3.1288 2.00000
93 -3.0472 2.00000
94 -2.9823 2.00000
95 -2.9472 2.00000
96 -2.8439 2.00000
97 -2.8069 2.00000
98 -2.7789 2.00000
99 -2.6810 2.00000
100 -2.6444 2.00000
101 -2.6277 2.00000
102 -2.5779 2.00000
103 -2.5167 2.00000
104 -2.4480 2.00000
105 -2.3467 2.00000
106 -2.2911 2.00000
107 -2.2306 2.00000
108 -2.1516 2.00000
109 -2.1303 2.00000
110 -2.0913 2.00000
111 -1.9904 2.00000
112 -1.9094 2.00000
113 -1.8702 2.00000
114 -1.8206 2.00000
115 -1.7803 2.00000
116 -1.7276 2.00000
117 -1.6923 2.00000
118 -1.6249 2.00000
119 -1.5980 2.00000
120 -1.5597 2.00000
121 -1.5278 2.00000
122 -1.4450 2.00000
123 -1.4048 2.00000
124 -1.3231 2.00000
125 -1.3129 2.00000
126 -1.2711 2.00000
127 -1.2421 2.00000
128 -1.1743 2.00000
129 -1.1361 2.00000
130 -1.0853 2.00000
131 -1.0127 2.00000
132 -0.9915 2.00000
133 -0.9628 2.00000
134 -0.9421 2.00000
135 -0.8825 2.00000
136 -0.8478 2.00000
137 -0.8324 2.00000
138 -0.7758 2.00000
139 -0.7219 2.00000
140 -0.6717 2.00000
141 -0.6510 2.00000
142 -0.5741 2.00000
143 -0.5461 2.00000
144 -0.5045 2.00000
145 -0.4930 2.00000
146 -0.4823 2.00000
147 -0.4338 2.00000
148 -0.4261 2.00000
149 -0.3711 2.00000
150 -0.3343 2.00000
151 -0.2750 2.00000
152 -0.2514 2.00000
153 -0.1752 2.00000
154 -0.1324 2.00000
155 -0.1019 2.00000
156 -0.0765 2.00000
157 -0.0189 2.00000
158 0.0226 2.00000
159 0.0492 2.00000
160 0.0718 2.00000
161 0.1849 2.00000
162 0.2060 2.00000
163 0.2238 2.00000
164 0.2818 2.00000
165 0.3503 2.00000
166 0.3814 2.00000
167 0.4295 2.00000
168 0.4602 2.00000
169 0.4977 2.00000
170 0.5667 2.00000
171 0.6027 2.00000
172 0.6755 2.00000
173 0.6968 2.00000
174 0.7895 2.00000
175 0.8468 2.00000
176 0.9829 2.00000
177 1.0702 2.00000
178 1.1384 2.00000
179 1.2184 2.00000
180 1.3593 2.00000
181 1.5161 2.00000
182 1.5766 2.00000
183 1.7368 2.00000
184 1.7812 2.00000
185 1.8691 2.00000
186 2.3129 2.00000
187 2.7162 2.00000
188 2.9553 2.00000
189 3.2393 2.00000
190 4.3173 0.95576
191 5.6363 -0.00000
192 5.8629 -0.00000
193 6.3697 -0.00000
194 6.6315 -0.00000
195 6.7600 -0.00000
196 6.9289 -0.00000
197 6.9717 -0.00000
198 7.2448 -0.00000
199 7.4332 -0.00000
200 7.6554 -0.00000
201 7.8660 -0.00000
202 8.0546 -0.00000
203 8.1341 -0.00000
204 8.1752 -0.00000
205 8.2576 -0.00000
206 8.3126 -0.00000
207 8.3510 -0.00000
208 8.4366 -0.00000
209 8.5562 -0.00000
210 8.6117 -0.00000
211 8.7247 -0.00000
212 8.7744 -0.00000
213 8.8253 -0.00000
214 8.8751 -0.00000
215 8.9687 -0.00000
216 8.9862 -0.00000
217 9.0950 -0.00000
218 9.1503 -0.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.772 26.193 0.004 0.019 -0.002 0.008 0.036 -0.004
26.193 36.552 0.006 0.027 -0.003 0.011 0.050 -0.006
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4380.51348 -3984.16977 -3503.19407 510.52214 -302.87545 208.09693
Hartree 2503.48101 2663.04876 2970.75828 78.58344 -225.58727 63.26301
E(xc) -1642.68289 -1642.05739 -1642.38787 0.52837 -0.27514 0.67394
Local -3403.34191 -3890.35667 -4681.48435 -546.61392 526.67542 -249.87988
n-local -106.70055 -100.83210 -95.21569 14.71531 1.07079 -3.74559
augment 91.22362 88.80019 86.32946 -3.65657 -0.64811 -0.60294
Kinetic 6466.16043 6396.35744 6391.94893 -64.07734 -2.41569 -24.87558
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 5.0038998 8.1681280 4.1323560 -9.9985569 -4.0554495 -7.0701151
in kB 7.6443059 12.4782014 6.3128750 -15.2744922 -6.1953873 -10.8008005
external PRESSURE = 8.8117941 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.262E+02 -.756E+01 0.138E+02 -.221E+02 0.411E+01 -.120E+02 -.418E+01 0.348E+01 -.192E+01 -.618E-04 0.185E-02 -.341E-02
-.147E+01 -.541E+02 -.708E+02 0.205E+02 0.433E+02 0.814E+02 -.190E+02 0.107E+02 -.107E+02 -.133E-02 -.534E-03 -.531E-02
0.826E+01 -.424E+02 -.124E+01 -.822E+01 0.449E+02 0.406E+00 -.719E-01 -.251E+01 0.813E+00 -.832E-03 0.400E-03 -.299E-02
-.293E+02 -.369E+02 0.610E+01 0.321E+02 0.429E+02 -.713E+01 -.280E+01 -.606E+01 0.106E+01 0.152E-03 -.122E-03 0.789E-03
0.173E+02 0.582E+02 0.339E+02 -.167E+02 -.637E+02 -.381E+02 -.591E+00 0.554E+01 0.424E+01 -.446E-03 0.124E-03 -.104E-02
-.664E+02 0.210E+02 0.911E+01 0.727E+02 -.222E+02 -.112E+02 -.644E+01 0.123E+01 0.224E+01 -.241E-03 -.169E-04 -.672E-03
0.866E+01 0.113E+02 -.500E+02 -.109E+02 -.128E+02 0.566E+02 0.220E+01 0.152E+01 -.662E+01 -.165E-03 0.463E-03 -.810E-03
-.144E+02 -.588E+02 0.344E+02 0.145E+02 0.637E+02 -.393E+02 -.945E-01 -.489E+01 0.487E+01 0.199E-03 0.345E-03 0.901E-03
0.410E+02 -.337E+02 0.108E+02 -.456E+02 0.391E+02 -.102E+02 0.464E+01 -.534E+01 -.513E+00 0.110E-03 0.199E-03 -.716E-03
-.894E+01 0.229E+02 0.391E+02 0.961E+01 -.247E+02 -.441E+02 -.714E+00 0.173E+01 0.495E+01 0.510E-03 0.759E-04 0.372E-03
0.264E+01 -.393E+02 -.225E+02 -.168E+01 0.426E+02 0.264E+02 -.911E+00 -.329E+01 -.386E+01 0.249E-03 -.359E-05 -.598E-03
0.164E+02 -.232E+02 0.160E+02 -.192E+02 0.269E+02 -.191E+02 0.291E+01 -.371E+01 0.308E+01 -.166E-03 -.209E-03 0.119E-02
0.297E+02 -.836E+01 0.209E+02 -.340E+02 0.110E+02 -.231E+02 0.429E+01 -.261E+01 0.223E+01 0.403E-03 0.199E-03 -.228E-03
0.111E+02 -.300E+02 0.100E+02 -.975E+01 0.356E+02 -.980E+01 -.132E+01 -.563E+01 -.360E+00 -.294E-03 -.508E-03 -.633E-03
-.147E+02 -.642E+01 -.383E+02 0.166E+02 0.697E+01 0.433E+02 -.188E+01 -.522E+00 -.504E+01 0.495E-03 0.278E-04 -.788E-03
-.387E+02 0.153E+02 -.131E+02 0.434E+02 -.168E+02 0.153E+02 -.468E+01 0.146E+01 -.221E+01 0.142E-04 -.598E-04 0.396E-03
-.294E+02 -.172E+02 -.940E+01 0.338E+02 0.201E+02 0.106E+02 -.448E+01 -.297E+01 -.114E+01 0.397E-03 0.197E-03 0.713E-03
-.386E+02 0.182E+02 0.113E+02 0.433E+02 -.200E+02 -.120E+02 -.467E+01 0.180E+01 0.722E+00 -.127E-03 0.461E-04 0.860E-04
0.158E+02 -.148E+02 -.424E+02 -.171E+02 0.152E+02 0.477E+02 0.128E+01 -.473E+00 -.524E+01 0.753E-04 0.906E-04 0.787E-03
0.115E+02 0.345E+02 -.186E+02 -.134E+02 -.390E+02 0.213E+02 0.181E+01 0.443E+01 -.280E+01 0.111E-03 0.139E-03 0.264E-03
0.455E+02 -.989E+01 0.358E+02 -.498E+02 0.959E+01 -.387E+02 0.428E+01 0.277E+00 0.295E+01 -.220E-03 -.283E-03 0.438E-04
-.312E+01 -.472E+02 0.146E+02 0.116E+01 0.522E+02 -.162E+02 0.195E+01 -.497E+01 0.157E+01 0.446E-03 0.830E-04 -.855E-03
0.123E+02 0.385E+02 0.233E+02 -.140E+02 -.427E+02 -.262E+02 0.169E+01 0.420E+01 0.290E+01 0.108E-03 -.612E-04 0.890E-03
0.300E+02 -.589E+02 -.431E+02 -.325E+02 0.643E+02 0.468E+02 0.256E+01 -.531E+01 -.371E+01 -.200E-03 -.661E-03 -.145E-02
0.291E+02 0.277E+02 0.507E+02 -.310E+02 -.312E+02 -.545E+02 0.195E+01 0.355E+01 0.378E+01 0.148E-03 0.396E-03 -.111E-03
-----------------------------------------------------------------------------------------------
0.359E+02 -.105E+03 -.174E+02 -.234E-12 0.284E-12 0.107E-12 -.360E+02 0.105E+03 0.175E+02 0.541E-02 0.109E-01 -.708E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.35084 6.39013 8.51148 0.006766 -0.115504 0.043517
7.91093 5.61347 8.15249 -0.107878 -0.021808 -0.091763
3.78575 4.42498 -0.05901 0.018261 0.109205 -0.006400
2.02347 8.17866 2.49029 0.083908 0.006076 -0.031221
6.81731 8.35973 0.34301 0.059978 0.070837 0.057034
6.22532 5.49752 6.61246 -0.219561 0.073770 -0.047037
2.21732 1.28171 5.14977 -0.034008 -0.057407 0.060282
5.36823 4.63020 2.66361 -0.004548 0.111147 -0.112739
5.39981 1.06406 9.45213 -0.089472 -0.007058 -0.031435
0.19444 4.86560 5.45903 -0.015746 0.040232 0.062518
4.44454 0.08035 6.90339 -0.058953 0.038441 0.023772
2.16770 2.56490 9.90012 0.160272 -0.057782 0.022926
9.89742 1.25097 8.99086 -0.010976 0.021658 -0.001305
8.66464 8.79212 4.21033 0.057482 0.026298 0.052239
5.89947 1.70529 2.19407 0.047960 -0.002203 -0.006593
9.88302 6.94652 0.57873 -0.000094 0.090886 0.029516
8.78583 3.57347 7.52612 0.023002 0.012603 0.048927
6.17000 2.55930 7.05424 -0.014491 -0.019264 0.061093
1.22758 2.03006 2.40693 0.022702 0.070590 -0.094370
5.82114 8.19348 5.36901 -0.008405 0.077683 -0.000848
0.23243 9.62545 6.55856 0.087971 -0.050814 -0.067081
4.92870 9.02209 2.64129 -0.001809 0.021554 -0.011496
0.22971 6.98827 7.68706 -0.073468 0.017758 0.066557
8.39220 5.80749 3.16136 -0.010562 0.038976 -0.035030
9.13852 1.18994 1.83758 0.056720 0.010257 0.009745
5.76219 7.40524 9.68374 0.049863 0.056989 -0.100384
4.01134 5.58307 8.97284 0.119446 -0.004121 0.082277
4.99770 4.61242 1.03061 -0.025187 -0.097063 0.092245
2.04160 1.09956 3.52481 -0.007502 -0.102822 0.118614
2.16878 1.65682 1.10026 0.020522 -0.126465 0.039620
3.68382 2.93458 9.30528 -0.106492 0.042137 -0.038020
5.52671 3.98971 6.60285 -0.015727 0.006964 -0.045923
6.14137 8.29035 1.84370 0.021341 0.007217 -0.013671
6.19393 6.60342 5.39477 0.004494 0.005126 -0.086848
4.20062 0.39280 8.49632 0.030015 0.055998 -0.055164
5.06115 1.57783 0.79641 -0.011943 -0.052238 0.010606
8.42184 7.41461 3.40164 0.000761 -0.072774 0.016201
6.12441 2.32645 8.66344 -0.029935 0.016721 0.029021
5.44195 1.28655 6.35125 0.014267 -0.110612 -0.043603
0.34724 6.45109 9.25786 -0.028840 0.040677 0.000004
1.31584 1.67971 8.82492 0.077480 0.084056 -0.024182
8.74478 6.99336 7.51584 0.054380 0.021155 -0.020637
1.02102 7.79884 1.21724 -0.003096 0.078116 -0.005074
7.74209 2.61398 6.63964 0.037897 -0.027083 -0.082381
9.13147 2.70503 8.88473 0.021573 -0.025611 0.062076
6.88591 5.25446 2.83718 -0.061474 0.059418 0.037302
4.74705 8.36296 4.13614 -0.066941 0.026101 -0.019310
5.07925 8.70820 6.76789 -0.030738 -0.016392 0.006127
9.87623 8.64607 5.32055 -0.042889 -0.052095 -0.031926
3.48509 8.82910 1.87812 -0.059429 -0.094947 0.031961
5.50739 0.34790 2.99869 -0.042744 -0.000665 0.019657
0.80672 5.97905 6.51006 -0.024595 0.080910 0.014089
10.05918 3.60402 6.48656 -0.119621 0.039046 -0.028051
9.00462 5.17290 4.57311 -0.023485 -0.064245 -0.006461
2.97293 2.74902 5.37373 -0.001303 -0.015392 -0.065998
9.59155 0.64184 0.33235 0.000992 -0.049974 0.024267
6.70291 9.94296 9.57612 0.062007 -0.040846 0.043320
9.33953 -0.01964 3.17293 0.008075 0.015164 0.003635
1.99090 4.31414 0.36320 0.033200 0.000317 0.054559
9.18399 0.03392 7.81352 0.013339 -0.026858 -0.087887
3.98754 5.54592 3.53613 0.024671 -0.028334 0.101876
7.22321 9.31350 5.19046 0.015214 0.006344 0.038872
9.48099 5.48741 1.68351 -0.010750 0.026297 0.061208
8.53054 8.02773 0.37702 0.012983 -0.060124 -0.066850
3.14974 0.00790 5.80727 0.187142 0.015138 -0.143547
1.41123 4.39089 4.38041 0.005927 0.000042 0.070604
1.12279 8.46596 7.50088 0.107231 0.011084 0.039905
5.34498 2.99463 3.15054 -0.003686 -0.089714 0.046603
7.59212 1.94702 1.76832 -0.011301 -0.021157 -0.058674
0.75017 0.99074 5.93290 -0.041533 0.038326 -0.036081
3.72964 5.09390 4.92549 0.027278 -0.072441 -0.061141
2.70861 4.02784 4.93404 -0.027590 -0.011300 -0.025286
8.95464 8.95677 0.20415 -0.038159 -0.068162 0.033191
3.23970 9.35584 5.18578 -0.008989 0.078834 0.032133
2.06743 8.26280 7.15554 -0.098822 0.044199 0.141798
5.03476 2.77769 4.09864 -0.021368 -0.010588 -0.003967
7.60080 2.67590 1.04092 0.016393 0.041530 -0.020739
0.06634 1.74646 6.00754 0.033851 0.063869 0.080945
6.84650 9.58193 8.54592 -0.042940 -0.022206 -0.007095
9.52266 0.70421 3.99901 0.041924 -0.068809 0.021836
1.42818 5.03577 9.92550 0.061293 -0.022193 -0.024791
8.32406 0.54666 7.37288 -0.017546 0.037982 -0.000840
4.23720 6.60444 3.58597 0.027728 -0.046163 -0.140619
7.60022 9.41739 6.21405 -0.003909 0.031759 -0.007256
0.28167 5.19505 2.13002 0.037431 -0.035874 -0.034272
7.59443 0.37160 9.80153 -0.026292 0.013534 0.044408
0.20468 9.74844 2.99252 -0.012329 0.009273 -0.000150
1.72775 4.39688 1.42048 -0.078983 -0.093538 0.036329
8.83393 9.32732 8.37797 -0.037850 -0.037879 -0.026652
3.08339 5.47538 2.89003 0.021553 -0.024542 0.048534
6.84118 0.12971 4.87812 -0.012364 -0.016257 0.006864
9.13124 4.62578 1.09489 0.001235 0.061764 -0.015984
3.33504 5.88170 5.45302 0.028005 0.061646 -0.066270
1.05034 3.67413 3.68515 0.001788 0.025622 0.004240
-----------------------------------------------------------------------------------
total drift: -0.038511 -0.032576 0.032034
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.9169332255 eV
energy without entropy= -629.8614151373 energy(sigma->0) = -629.89842720
d Force = 0.2763037E-01[ 0.146E-01, 0.406E-01] d Energy = 0.2766000E-01-0.296E-04
d Force =-0.2348524E+01[-0.214E+01,-0.256E+01] d Ewald =-0.2348496E+01-0.277E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.027660 1 .order -0.027630 -0.040618 -0.014643
(g-gl).g = 0.813E-01 g.g = 0.826E-01 gl.gl = 0.848E-01
g(Force) = 0.826E-01 g(Stress)= 0.000E+00 ortho =-0.436E-02
gamma = 0.95967
trial = 0.51828
opt step = 0.81044 (harmonic = 0.81044) maximal distance =0.04560141
next E = -629.921031 (d E = -0.03176)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.1233688E-01 (-0.9432432E+00)
number of electron 379.0000114 magnetization
augmentation part 18.6687553 magnetization
free energy = -0.629904597514E+03 energy without entropy= -0.629849055892E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 2) ---------------------------------------
eigenvalue-minimisations : 4448
total energy-change (2. order) :-0.1781031E-01 (-0.2036395E-01)
number of electron 379.0000114 magnetization
augmentation part 18.6712378 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8344
0.8344
free energy = -0.629922407828E+03 energy without entropy= -0.629866868819E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 3) ---------------------------------------
eigenvalue-minimisations : 4592
total energy-change (2. order) : 0.1147036E-02 (-0.3584288E-03)
number of electron 379.0000114 magnetization
augmentation part 18.6701757 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4628
1.0113 1.9144
free energy = -0.629921260792E+03 energy without entropy= -0.629865722138E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 4) ---------------------------------------
eigenvalue-minimisations : 4536
total energy-change (2. order) : 0.4832814E-03 (-0.3499614E-03)
number of electron 379.0000114 magnetization
augmentation part 18.6684679 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2842
2.1173 0.9251 0.8102
free energy = -0.629920777510E+03 energy without entropy= -0.629865238226E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 5) ---------------------------------------
eigenvalue-minimisations : 4448
total energy-change (2. order) :-0.1293446E-04 (-0.7894830E-04)
number of electron 379.0000114 magnetization
augmentation part 18.6689999 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2838
2.3391 0.8516 0.9722 0.9722
free energy = -0.629920790445E+03 energy without entropy= -0.629865251684E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 6) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.9479732E-05 (-0.3369634E-04)
number of electron 379.0000114 magnetization
augmentation part 18.6693701 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2587
2.3295 1.0248 1.0248 0.9573 0.9573
free energy = -0.629920780965E+03 energy without entropy= -0.629865242952E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 7) ---------------------------------------
eigenvalue-minimisations : 2872
total energy-change (2. order) : 0.4592512E-05 (-0.3128170E-05)
number of electron 379.0000114 magnetization
augmentation part 18.6693701 magnetization
free energy = -0.629920776373E+03 energy without entropy= -0.629865238059E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.4546 2 -85.0738 3 -86.5690 4 -86.1436 5 -86.4711
6 -86.2300 7 -86.4270 8 -86.3065 9 -86.4852 10 -86.6985
11 -86.9206 12 -86.4061 13 -86.5692 14 -85.8432 15 -86.6069
16 -86.5795 17 -86.3153 18 -86.7625 19 -85.9866 20 -86.6555
21 -85.8918 22 -87.0459 23 -86.6733 24 -86.6072 25 -86.2770
26 -72.9544 27 -72.9559 28 -72.8223 29 -72.7375 30 -72.5242
31 -72.4291 32 -72.8818 33 -72.7605 34 -73.0403 35 -72.7271
36 -72.5986 37 -72.5638 38 -72.5565 39 -72.9688 40 -72.6155
41 -72.7754 42 -72.3056 43 -72.6926 44 -72.6482 45 -72.6695
46 -72.6890 47 -73.0728 48 -73.0258 49 -72.1539 50 -72.7648
51 -72.8795 52 -72.7173 53 -72.6749 54 -72.7728 55 -73.0459
56 -73.0390 57 -49.9153 58 -50.2679 59 -49.9651 60 -49.9963
61 -50.8169 62 -49.9162 63 -50.2295 64 -64.9516 65 -65.0432
66 -64.8111 67 -64.7071 68 -64.8146 69 -65.3365 70 -64.6652
71 -64.8144 72 -29.9963 73 -35.7631 74 -35.9806 75 -35.6410
76 -35.7256 77 -36.1874 78 -35.5883 79 -34.3910 80 -34.5546
81 -33.9912 82 -34.3766 83 -34.0970 84 -34.4192 85 -34.3675
86 -34.3373 87 -34.5336 88 -34.3002 89 -34.3397 90 -33.8779
91 -34.2237 92 -34.2396 93 -35.4262 94 -35.3593
E-fermi : 4.3059 XC(G=0): -9.0445 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2664 2.00000
2 -18.0669 2.00000
3 -17.8453 2.00000
4 -17.7353 2.00000
5 -17.6458 2.00000
6 -17.6073 2.00000
7 -17.5789 2.00000
8 -17.4484 2.00000
9 -17.3435 2.00000
10 -17.2694 2.00000
11 -17.1883 2.00000
12 -17.1216 2.00000
13 -17.0847 2.00000
14 -16.8948 2.00000
15 -16.8739 2.00000
16 -16.8420 2.00000
17 -16.8063 2.00000
18 -16.7417 2.00000
19 -16.7237 2.00000
20 -16.6495 2.00000
21 -16.5890 2.00000
22 -16.5324 2.00000
23 -16.4828 2.00000
24 -16.4150 2.00000
25 -16.3847 2.00000
26 -16.3679 2.00000
27 -16.3330 2.00000
28 -16.2722 2.00000
29 -16.2461 2.00000
30 -16.2231 2.00000
31 -15.9723 2.00000
32 -14.0684 2.00000
33 -13.5006 2.00000
34 -13.4052 2.00000
35 -13.0165 2.00000
36 -12.9691 2.00000
37 -12.8567 2.00000
38 -12.7810 2.00000
39 -12.6099 2.00000
40 -10.1030 2.00000
41 -9.9435 2.00000
42 -9.6310 2.00000
43 -9.4914 2.00000
44 -9.2730 2.00000
45 -9.1518 2.00000
46 -8.4759 2.00000
47 -7.5528 2.00000
48 -7.2244 2.00000
49 -7.0063 2.00000
50 -6.8812 2.00000
51 -6.7669 2.00000
52 -6.6217 2.00000
53 -6.5953 2.00000
54 -6.5591 2.00000
55 -6.3669 2.00000
56 -6.1915 2.00000
57 -6.1211 2.00000
58 -5.9688 2.00000
59 -5.8186 2.00000
60 -5.6292 2.00000
61 -5.4671 2.00000
62 -5.3369 2.00000
63 -5.2638 2.00000
64 -5.0958 2.00000
65 -4.9443 2.00000
66 -4.8311 2.00000
67 -4.8184 2.00000
68 -4.6565 2.00000
69 -4.5764 2.00000
70 -4.5239 2.00000
71 -4.4594 2.00000
72 -4.3990 2.00000
73 -4.3135 2.00000
74 -4.2339 2.00000
75 -4.1835 2.00000
76 -4.0657 2.00000
77 -4.0595 2.00000
78 -3.9925 2.00000
79 -3.9145 2.00000
80 -3.8288 2.00000
81 -3.7906 2.00000
82 -3.7406 2.00000
83 -3.6131 2.00000
84 -3.5794 2.00000
85 -3.5650 2.00000
86 -3.5517 2.00000
87 -3.4093 2.00000
88 -3.3723 2.00000
89 -3.2825 2.00000
90 -3.2613 2.00000
91 -3.1970 2.00000
92 -3.1255 2.00000
93 -3.0443 2.00000
94 -2.9852 2.00000
95 -2.9450 2.00000
96 -2.8410 2.00000
97 -2.8048 2.00000
98 -2.7786 2.00000
99 -2.6784 2.00000
100 -2.6422 2.00000
101 -2.6236 2.00000
102 -2.5758 2.00000
103 -2.5145 2.00000
104 -2.4486 2.00000
105 -2.3480 2.00000
106 -2.2912 2.00000
107 -2.2293 2.00000
108 -2.1503 2.00000
109 -2.1319 2.00000
110 -2.0906 2.00000
111 -1.9899 2.00000
112 -1.9080 2.00000
113 -1.8697 2.00000
114 -1.8203 2.00000
115 -1.7864 2.00000
116 -1.7308 2.00000
117 -1.6933 2.00000
118 -1.6264 2.00000
119 -1.6008 2.00000
120 -1.5592 2.00000
121 -1.5274 2.00000
122 -1.4467 2.00000
123 -1.4042 2.00000
124 -1.3215 2.00000
125 -1.3121 2.00000
126 -1.2733 2.00000
127 -1.2439 2.00000
128 -1.1765 2.00000
129 -1.1356 2.00000
130 -1.0880 2.00000
131 -1.0113 2.00000
132 -0.9897 2.00000
133 -0.9649 2.00000
134 -0.9423 2.00000
135 -0.8840 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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26.189 36.547 0.006 0.027 -0.003 0.011 0.051 -0.006
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4387.32867 -3980.21262 -3499.19576 510.67029 -298.38135 208.55043
Hartree 2498.53725 2665.57366 2974.18133 78.69156 -224.29100 62.94338
E(xc) -1642.67928 -1642.07292 -1642.40598 0.53319 -0.28109 0.66931
Local -3391.76736 -3896.63358 -4689.10563 -546.75705 521.21007 -249.79474
n-local -106.78529 -100.73370 -95.03953 14.65085 1.34970 -3.65245
augment 91.24372 88.82367 86.32827 -3.64800 -0.67207 -0.61351
Kinetic 6466.15543 6396.38580 6391.92320 -64.33163 -2.78693 -24.97675
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.7534533 8.5079787 4.0635733 -10.1907829 -3.8526748 -6.8743450
in kB 7.2617065 12.9973810 6.2077977 -15.5681501 -5.8856145 -10.5017284
external PRESSURE = 8.8222951 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.793E+01 -.218E+02 0.211E+02 -.133E+02 0.190E+02 -.235E+02 0.540E+01 0.279E+01 0.235E+01 0.228E-02 -.756E-03 -.111E-02
0.609E+02 -.687E+02 -.316E+02 -.615E+02 0.685E+02 0.307E+02 0.675E+00 0.227E+00 0.898E+00 0.165E-02 0.701E-04 0.873E-02
0.412E+01 0.245E+02 0.332E+01 -.169E+01 -.249E+02 -.474E+01 -.242E+01 0.384E+00 0.124E+01 -.211E-03 0.396E-02 0.182E-03
0.409E+02 -.418E+02 0.786E+02 -.386E+02 0.425E+02 -.826E+02 -.216E+01 -.722E+00 0.415E+01 -.249E-02 -.204E-02 -.392E-02
-.330E+02 -.359E+02 0.185E+01 0.336E+02 0.345E+02 -.430E+01 -.610E+00 0.142E+01 0.248E+01 0.194E-02 -.142E-02 -.478E-02
-.163E+02 0.503E+02 0.245E+02 0.143E+02 -.480E+02 -.244E+02 0.197E+01 -.233E+01 -.900E-01 0.143E-02 -.313E-02 0.313E-02
-.138E+02 0.466E+02 -.466E+01 0.100E+02 -.555E+02 0.686E+01 0.385E+01 0.872E+01 -.225E+01 -.112E-02 -.268E-02 0.323E-02
0.622E+02 0.661E+02 -.931E+01 -.683E+02 -.638E+02 0.163E+02 0.620E+01 -.228E+01 -.717E+01 -.189E-05 0.247E-02 -.446E-02
0.318E+02 -.641E+02 0.110E+03 -.281E+02 0.769E+02 -.117E+03 -.371E+01 -.129E+02 0.716E+01 0.947E-03 -.465E-03 -.239E-02
-.116E+03 -.160E+01 -.823E+02 0.114E+03 0.104E+02 0.978E+02 0.250E+01 -.882E+01 -.155E+02 -.689E-02 0.258E-02 0.296E-02
-.183E+02 -.879E+01 -.437E+02 0.177E+02 0.102E+02 0.389E+02 0.496E+00 -.154E+01 0.505E+01 -.143E-03 0.248E-02 -.431E-02
-.761E+02 -.650E+02 -.605E+02 0.757E+02 0.603E+02 0.702E+02 0.335E+00 0.468E+01 -.970E+01 0.122E-02 -.841E-03 0.483E-02
0.264E+02 -.733E+01 0.136E+02 -.222E+02 0.388E+01 -.117E+02 -.419E+01 0.345E+01 -.193E+01 0.128E-02 0.592E-02 -.220E-02
-.138E+01 -.544E+02 -.705E+02 0.205E+02 0.438E+02 0.812E+02 -.190E+02 0.105E+02 -.107E+02 -.151E-02 -.292E-03 -.599E-02
0.823E+01 -.428E+02 -.120E+01 -.823E+01 0.453E+02 0.375E+00 -.793E-01 -.247E+01 0.799E+00 -.102E-02 0.478E-03 -.346E-02
-.295E+02 -.371E+02 0.604E+01 0.323E+02 0.432E+02 -.707E+01 -.282E+01 -.608E+01 0.105E+01 0.180E-03 0.226E-03 0.841E-03
0.174E+02 0.581E+02 0.338E+02 -.169E+02 -.636E+02 -.380E+02 -.598E+00 0.553E+01 0.424E+01 -.390E-03 0.208E-03 -.109E-02
-.663E+02 0.208E+02 0.853E+01 0.725E+02 -.219E+02 -.105E+02 -.640E+01 0.119E+01 0.218E+01 -.133E-03 -.106E-03 -.683E-03
0.849E+01 0.111E+02 -.498E+02 -.107E+02 -.126E+02 0.563E+02 0.218E+01 0.149E+01 -.657E+01 -.346E-03 0.481E-03 -.720E-03
-.144E+02 -.588E+02 0.343E+02 0.145E+02 0.638E+02 -.392E+02 -.836E-01 -.490E+01 0.486E+01 0.223E-03 0.380E-03 0.861E-03
0.410E+02 -.337E+02 0.106E+02 -.456E+02 0.391E+02 -.998E+01 0.464E+01 -.535E+01 -.533E+00 0.242E-03 0.386E-03 -.614E-03
-.894E+01 0.230E+02 0.391E+02 0.959E+01 -.248E+02 -.440E+02 -.706E+00 0.174E+01 0.493E+01 0.485E-03 0.364E-03 0.466E-03
0.249E+01 -.391E+02 -.226E+02 -.152E+01 0.423E+02 0.265E+02 -.940E+00 -.328E+01 -.387E+01 0.378E-03 0.216E-03 -.551E-03
0.162E+02 -.234E+02 0.155E+02 -.190E+02 0.270E+02 -.185E+02 0.292E+01 -.371E+01 0.302E+01 -.377E-03 0.309E-03 0.101E-02
0.295E+02 -.820E+01 0.211E+02 -.338E+02 0.108E+02 -.233E+02 0.428E+01 -.259E+01 0.225E+01 0.686E-03 0.442E-03 0.663E-04
0.111E+02 -.301E+02 0.101E+02 -.982E+01 0.357E+02 -.991E+01 -.130E+01 -.562E+01 -.358E+00 -.471E-03 -.639E-03 -.811E-03
-.148E+02 -.641E+01 -.384E+02 0.167E+02 0.695E+01 0.435E+02 -.188E+01 -.514E+00 -.505E+01 0.619E-03 0.930E-04 -.703E-03
-.388E+02 0.150E+02 -.131E+02 0.435E+02 -.165E+02 0.153E+02 -.470E+01 0.142E+01 -.219E+01 0.194E-03 -.316E-03 0.525E-03
-.294E+02 -.170E+02 -.932E+01 0.339E+02 0.199E+02 0.105E+02 -.449E+01 -.296E+01 -.114E+01 0.409E-03 0.455E-03 0.797E-03
-.386E+02 0.183E+02 0.114E+02 0.433E+02 -.201E+02 -.122E+02 -.466E+01 0.180E+01 0.743E+00 -.515E-04 0.416E-04 0.130E-03
0.155E+02 -.148E+02 -.423E+02 -.167E+02 0.152E+02 0.475E+02 0.122E+01 -.455E+00 -.523E+01 0.150E-03 0.166E-03 0.122E-02
0.116E+02 0.347E+02 -.185E+02 -.135E+02 -.392E+02 0.213E+02 0.183E+01 0.445E+01 -.280E+01 0.216E-03 0.346E-03 0.382E-03
0.455E+02 -.971E+01 0.357E+02 -.499E+02 0.938E+01 -.387E+02 0.431E+01 0.312E+00 0.297E+01 -.319E-03 -.246E-03 -.957E-04
-.330E+01 -.473E+02 0.145E+02 0.135E+01 0.523E+02 -.161E+02 0.193E+01 -.497E+01 0.156E+01 0.338E-03 0.156E-03 -.988E-03
0.122E+02 0.385E+02 0.231E+02 -.138E+02 -.426E+02 -.260E+02 0.166E+01 0.421E+01 0.288E+01 0.284E-04 -.124E-03 0.104E-02
0.304E+02 -.592E+02 -.427E+02 -.330E+02 0.646E+02 0.464E+02 0.260E+01 -.535E+01 -.367E+01 -.273E-03 -.712E-03 -.137E-02
0.291E+02 0.276E+02 0.507E+02 -.310E+02 -.311E+02 -.544E+02 0.195E+01 0.353E+01 0.379E+01 0.227E-03 0.238E-03 -.365E-03
-----------------------------------------------------------------------------------------------
0.347E+02 -.106E+03 -.183E+02 0.000E+00 0.455E-12 0.853E-13 -.348E+02 0.106E+03 0.183E+02 0.722E-02 0.752E-02 -.828E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.36096 6.38411 8.51629 0.005525 -0.160326 -0.042240
7.90377 5.61648 8.14222 -0.074551 -0.016877 -0.092028
3.79115 4.42093 -0.06144 -0.005018 0.183268 0.025971
2.02289 8.17422 2.48629 0.114181 0.028593 -0.039818
6.81377 8.35916 0.34243 0.062245 0.064752 0.072434
6.21582 5.49986 6.60694 -0.225322 0.078172 -0.039080
2.21786 1.28336 5.14726 0.029068 -0.076143 0.134882
5.37180 4.63033 2.66052 0.006360 0.110238 -0.118308
5.39836 1.06375 9.45313 -0.102847 -0.061013 -0.130787
0.19487 4.86629 5.45951 0.030370 0.015467 0.107968
4.44550 0.08082 6.90136 -0.014380 0.055155 0.129267
2.16332 2.56828 9.90247 0.198853 -0.104963 0.039035
9.89263 1.25347 8.99293 0.047215 0.064229 0.018156
8.66758 8.78907 4.21044 0.073361 0.101772 0.092172
5.89646 1.70379 2.19555 0.045124 -0.069678 -0.031649
9.88287 6.94403 0.57598 -0.038278 0.072109 0.031510
8.78483 3.57526 7.53071 0.032148 0.061405 0.057903
6.16868 2.56154 7.05569 -0.030794 -0.059183 0.055534
1.22422 2.03175 2.41102 0.011154 0.077199 -0.168020
5.81937 8.19273 5.36481 -0.015989 0.123600 0.053761
0.23409 9.63078 6.56128 0.041325 -0.066092 -0.062174
4.92677 9.02144 2.64085 -0.040369 0.021820 -0.032240
0.22788 6.99007 7.68542 -0.100086 0.013445 0.075969
8.39583 5.80381 3.16011 0.017817 0.115092 0.010381
9.13559 1.19050 1.83967 0.116471 -0.037735 0.010769
5.75336 7.40497 9.68703 0.113446 0.164635 0.004457
4.01761 5.57815 8.96863 0.093878 -0.054401 0.129084
5.00608 4.60558 1.02739 -0.048669 -0.076500 0.059860
2.03943 1.09946 3.52441 0.014148 -0.120975 0.134595
2.16575 1.65874 1.10358 0.001978 -0.105598 -0.004483
3.68231 2.93326 9.30727 -0.141187 -0.017716 -0.063119
5.52467 3.98918 6.60168 -0.049024 0.008312 -0.052165
6.14570 8.29544 1.84792 0.017486 -0.021863 -0.047818
6.19030 6.60310 5.38860 0.008129 0.017958 -0.128133
4.19919 0.39252 8.49700 0.044384 0.045623 -0.126341
5.06075 1.57418 0.79515 -0.019219 -0.013196 0.143970
8.42740 7.41298 3.40320 0.002391 -0.207391 -0.029314
6.12154 2.32492 8.66319 -0.016023 0.054531 0.055943
5.44668 1.28585 6.35188 -0.010626 -0.119600 -0.050337
0.34176 6.44417 9.25396 -0.023165 0.057847 0.021322
1.31171 1.68601 8.82351 0.060717 0.077081 0.025578
8.74263 6.99621 7.51119 0.046264 0.005329 0.000549
1.02267 7.79728 1.21123 -0.039019 0.058054 -0.022188
7.74030 2.62032 6.64376 0.068746 -0.046169 -0.104663
9.12987 2.70930 8.88991 0.004263 -0.023993 0.071896
6.89093 5.25339 2.83479 -0.140552 0.038080 0.033933
4.74121 8.36637 4.13655 -0.073512 -0.016494 -0.028110
5.08111 8.70943 6.76636 -0.021232 -0.031117 -0.020287
9.87814 8.64917 5.32417 -0.048117 -0.042892 -0.044831
3.48515 8.82524 1.87238 -0.053760 -0.100894 0.064937
5.50064 0.34693 3.00251 -0.021855 0.100205 -0.016765
0.80602 5.98341 6.50807 -0.021782 0.064769 -0.011254
10.05864 3.60826 6.49229 -0.110077 0.041028 -0.040044
9.00695 5.16751 4.57198 -0.065586 -0.040544 -0.035906
2.97715 2.74979 5.37344 0.013078 -0.077620 -0.075012
9.58607 0.64241 0.33312 0.023170 -0.045188 0.030419
6.70102 9.94366 9.57700 0.079443 -0.107217 0.007037
9.34191 -0.02188 3.17238 0.014898 0.004710 0.006000
1.99582 4.31535 0.37153 0.019862 0.085210 0.041138
9.18137 0.04067 7.81423 0.006053 -0.022740 -0.179510
3.98700 5.54510 3.52875 0.082140 -0.031718 0.186700
7.22372 9.31051 5.18682 0.012575 0.002790 0.027006
9.48330 5.48290 1.68373 0.019043 0.051298 0.008685
8.52765 8.02439 0.37464 0.015449 -0.119191 -0.053736
3.15137 0.00891 5.80702 0.119607 0.040293 -0.198399
1.41342 4.38930 4.38383 0.008336 0.005108 0.076324
1.11857 8.46985 7.50755 0.220959 -0.007243 0.004130
5.34481 2.99533 3.14800 -0.049106 -0.096870 0.186607
7.59050 1.94333 1.77090 -0.087529 0.008140 -0.048900
0.75331 0.99565 5.93495 -0.054773 0.003249 -0.029807
3.73080 5.09664 4.92266 0.066346 -0.092208 -0.124066
2.71312 4.02651 4.93380 -0.071447 0.067523 -0.031506
8.95234 8.95201 0.20422 -0.023758 -0.016015 0.021103
3.24248 9.35720 5.18490 -0.009249 0.083383 0.035742
2.06894 8.27020 7.16800 -0.194594 0.058322 0.180901
5.03437 2.78046 4.09924 0.013164 0.005746 -0.098165
7.59762 2.67423 1.04569 0.021075 0.045717 -0.027733
0.07042 1.75125 6.01222 0.021824 0.084180 0.081211
6.84393 9.57924 8.54672 -0.048411 -0.002945 0.015772
9.53074 0.69747 4.00070 0.035884 -0.054211 0.021271
1.42784 5.04244 9.94194 0.105621 -0.067254 0.000734
8.32111 0.55137 7.36965 0.008345 0.032636 0.010553
4.23303 6.60485 3.57766 0.021247 -0.051975 -0.146701
7.59842 9.41243 6.21091 0.003547 0.032159 0.013152
0.28747 5.19719 2.12726 0.027993 -0.041075 -0.026191
7.59445 0.36920 9.80160 -0.027147 0.017383 0.047296
0.20602 9.74558 2.98712 -0.015877 0.005803 -0.005344
1.74246 4.39454 1.43305 -0.072633 -0.102881 -0.004706
8.82950 9.33442 8.37553 -0.042682 -0.075411 -0.003619
3.08406 5.46774 2.88549 -0.014956 -0.022981 0.017870
6.84466 0.12840 4.87617 -0.015182 -0.017947 0.004362
9.13735 4.61716 1.09738 0.007252 0.089180 -0.006657
3.33097 5.88598 5.44234 0.008476 0.080327 -0.045001
1.05267 3.67444 3.68669 -0.004057 0.021120 0.001308
-----------------------------------------------------------------------------------
total drift: -0.023491 -0.009759 0.026504
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.9207763725 eV
energy without entropy= -629.8652380589 energy(sigma->0) = -629.90226360
d Force = 0.3860787E-02[-0.532E-03, 0.825E-02] d Energy = 0.3843147E-02 0.176E-04
d Force =-0.1140164E+01[-0.107E+01,-0.121E+01] d Ewald =-0.1140149E+01-0.145E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.2054540E-01 (-0.2727771E+01)
number of electron 379.0000159 magnetization
augmentation part 18.6715798 magnetization
free energy = -0.629900235570E+03 energy without entropy= -0.629844657746E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 2) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) :-0.5218135E-01 (-0.5954636E-01)
number of electron 379.0000159 magnetization
augmentation part 18.6777044 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8306
0.8306
free energy = -0.629952416915E+03 energy without entropy= -0.629896841779E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 3) ---------------------------------------
eigenvalue-minimisations : 4600
total energy-change (2. order) : 0.3409419E-02 (-0.1026146E-02)
number of electron 379.0000159 magnetization
augmentation part 18.6742438 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4614
1.0107 1.9121
free energy = -0.629949007496E+03 energy without entropy= -0.629893432710E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 4) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.1459154E-02 (-0.1046072E-02)
number of electron 379.0000159 magnetization
augmentation part 18.6699458 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2810
2.1133 0.9189 0.8108
free energy = -0.629947548342E+03 energy without entropy= -0.629891973436E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 5) ---------------------------------------
eigenvalue-minimisations : 4456
total energy-change (2. order) :-0.4986426E-04 (-0.2481721E-03)
number of electron 379.0000159 magnetization
augmentation part 18.6710776 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2508
2.2952 0.8521 0.9279 0.9279
free energy = -0.629947598206E+03 energy without entropy= -0.629892024552E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 6) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.3735508E-04 (-0.8832228E-04)
number of electron 379.0000159 magnetization
augmentation part 18.6717240 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2526
2.3134 1.0358 1.0358 0.9391 0.9391
free energy = -0.629947560851E+03 energy without entropy= -0.629891988630E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 7) ---------------------------------------
eigenvalue-minimisations : 4248
total energy-change (2. order) : 0.6337294E-05 (-0.8264520E-05)
number of electron 379.0000159 magnetization
augmentation part 18.6717240 magnetization
free energy = -0.629947554514E+03 energy without entropy= -0.629891981952E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.4344 2 -85.1034 3 -86.5811 4 -86.1427 5 -86.4629
6 -86.1990 7 -86.4051 8 -86.2945 9 -86.5011 10 -86.6973
11 -86.9168 12 -86.4152 13 -86.5850 14 -85.8577 15 -86.5801
16 -86.5846 17 -86.3329 18 -86.7697 19 -86.0025 20 -86.6453
21 -85.9128 22 -87.0552 23 -86.6788 24 -86.5833 25 -86.2819
26 -72.9269 27 -72.9799 28 -72.8435 29 -72.7135 30 -72.5392
31 -72.4512 32 -72.8787 33 -72.7723 34 -73.0229 35 -72.7673
36 -72.5936 37 -72.5591 38 -72.5855 39 -72.9600 40 -72.6162
41 -72.7753 42 -72.3269 43 -72.6933 44 -72.6364 45 -72.6973
46 -72.6823 47 -73.0596 48 -72.9987 49 -72.1783 50 -72.7871
51 -72.8624 52 -72.7189 53 -72.6925 54 -72.7484 55 -73.0323
56 -73.0463 57 -49.9113 58 -50.2681 59 -49.9787 60 -50.0016
61 -50.8260 62 -49.9129 63 -50.2256 64 -64.9546 65 -65.0297
66 -64.8146 67 -64.7113 68 -64.7629 69 -65.3286 70 -64.6742
71 -64.8360 72 -29.9971 73 -35.7773 74 -36.0104 75 -35.7137
76 -35.7179 77 -36.1859 78 -35.5971 79 -34.3860 80 -34.5609
81 -33.9946 82 -34.3689 83 -34.1090 84 -34.4256 85 -34.3542
86 -34.3397 87 -34.5402 88 -34.2967 89 -34.3233 90 -33.8736
91 -34.2196 92 -34.2319 93 -35.3935 94 -35.3594
E-fermi : 4.2783 XC(G=0): -9.0439 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2677 2.00000
2 -18.0659 2.00000
3 -17.8524 2.00000
4 -17.7517 2.00000
5 -17.6497 2.00000
6 -17.6008 2.00000
7 -17.5675 2.00000
8 -17.4495 2.00000
9 -17.3385 2.00000
10 -17.2685 2.00000
11 -17.1927 2.00000
12 -17.1257 2.00000
13 -17.0811 2.00000
14 -16.8988 2.00000
15 -16.8703 2.00000
16 -16.8392 2.00000
17 -16.8210 2.00000
18 -16.7478 2.00000
19 -16.7167 2.00000
20 -16.6490 2.00000
21 -16.6075 2.00000
22 -16.5445 2.00000
23 -16.4990 2.00000
24 -16.4157 2.00000
25 -16.4010 2.00000
26 -16.3708 2.00000
27 -16.3352 2.00000
28 -16.2803 2.00000
29 -16.2512 2.00000
30 -16.2301 2.00000
31 -15.9851 2.00000
32 -14.0870 2.00000
33 -13.5037 2.00000
34 -13.3929 2.00000
35 -13.0251 2.00000
36 -12.9681 2.00000
37 -12.8705 2.00000
38 -12.7435 2.00000
39 -12.6212 2.00000
40 -10.1108 2.00000
41 -9.9385 2.00000
42 -9.6227 2.00000
43 -9.4940 2.00000
44 -9.2663 2.00000
45 -9.1412 2.00000
46 -8.4693 2.00000
47 -7.5437 2.00000
48 -7.2231 2.00000
49 -7.0029 2.00000
50 -6.8818 2.00000
51 -6.7633 2.00000
52 -6.6231 2.00000
53 -6.5839 2.00000
54 -6.5695 2.00000
55 -6.3608 2.00000
56 -6.1908 2.00000
57 -6.1235 2.00000
58 -5.9683 2.00000
59 -5.8198 2.00000
60 -5.6379 2.00000
61 -5.4710 2.00000
62 -5.3381 2.00000
63 -5.2713 2.00000
64 -5.0947 2.00000
65 -4.9444 2.00000
66 -4.8307 2.00000
67 -4.8232 2.00000
68 -4.6589 2.00000
69 -4.5797 2.00000
70 -4.5199 2.00000
71 -4.4691 2.00000
72 -4.3977 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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26.186 36.543 0.005 0.026 -0.003 0.010 0.050 -0.006
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4394.91699 -3980.36257 -3487.95880 514.54538 -293.09047 203.65285
Hartree 2490.52995 2669.42125 2981.22705 79.71861 -221.12508 61.62960
E(xc) -1642.72617 -1642.10550 -1642.48090 0.53618 -0.26879 0.67438
Local -3375.94317 -3900.62969 -4707.16877 -551.18861 512.87619 -243.99027
n-local -106.90037 -101.47043 -94.83408 14.77284 1.39279 -3.82937
augment 91.27611 88.92350 86.33217 -3.65897 -0.69488 -0.59975
Kinetic 6466.18032 6396.92671 6392.20071 -64.95310 -3.18671 -24.90887
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.8773429 8.0809377 4.6950422 -10.2276708 -4.0969531 -7.3714282
in kB 7.4509688 12.3450034 7.1724736 -15.6245026 -6.2587910 -11.2611073
external PRESSURE = 8.9894820 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.543E+02 0.124E+03 -.118E+03 -.558E+02 -.141E+03 0.139E+03 0.141E+01 0.167E+02 -.215E+02 0.207E-02 0.293E-02 0.566E-03
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0.228E+02 0.648E+02 0.340E+02 -.379E+02 -.710E+02 -.259E+02 0.150E+02 0.615E+01 -.811E+01 0.563E-02 -.405E-02 -.298E-02
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-.601E+01 0.335E+02 -.292E+01 0.248E+01 -.335E+02 0.582E+01 0.353E+01 0.184E-01 -.295E+01 -.432E-03 -.703E-03 0.105E-02
0.826E+01 -.214E+02 0.212E+02 -.137E+02 0.187E+02 -.235E+02 0.544E+01 0.271E+01 0.235E+01 0.535E-02 -.229E-02 -.156E-02
0.604E+02 -.692E+02 -.310E+02 -.610E+02 0.691E+02 0.301E+02 0.680E+00 0.205E+00 0.917E+00 0.409E-02 0.138E-02 0.651E-02
0.393E+01 0.245E+02 0.372E+01 -.150E+01 -.250E+02 -.517E+01 -.243E+01 0.348E+00 0.131E+01 -.189E-03 0.584E-02 -.870E-03
0.407E+02 -.420E+02 0.791E+02 -.385E+02 0.427E+02 -.831E+02 -.217E+01 -.711E+00 0.408E+01 -.374E-02 -.106E-02 -.441E-02
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-.162E+02 0.498E+02 0.247E+02 0.143E+02 -.474E+02 -.246E+02 0.204E+01 -.229E+01 -.164E+00 0.430E-02 -.176E-02 -.105E-02
-.136E+02 0.470E+02 -.417E+01 0.955E+01 -.560E+02 0.613E+01 0.399E+01 0.891E+01 -.199E+01 -.197E-02 -.643E-02 -.340E-02
0.630E+02 0.659E+02 -.101E+02 -.689E+02 -.633E+02 0.170E+02 0.592E+01 -.236E+01 -.689E+01 -.140E-03 0.316E-02 -.322E-02
0.325E+02 -.638E+02 0.108E+03 -.290E+02 0.766E+02 -.115E+03 -.363E+01 -.127E+02 0.697E+01 0.344E-02 -.699E-03 0.305E-02
-.114E+03 -.143E+01 -.829E+02 0.112E+03 0.102E+02 0.985E+02 0.268E+01 -.869E+01 -.155E+02 0.237E-02 0.544E-02 0.820E-02
-.187E+02 -.943E+01 -.434E+02 0.182E+02 0.110E+02 0.383E+02 0.564E+00 -.153E+01 0.506E+01 -.513E-02 -.116E-02 -.207E-02
-.766E+02 -.640E+02 -.607E+02 0.762E+02 0.591E+02 0.703E+02 0.393E+00 0.485E+01 -.959E+01 -.180E-02 -.551E-02 -.249E-02
0.271E+02 -.714E+01 0.131E+02 -.230E+02 0.368E+01 -.113E+02 -.410E+01 0.339E+01 -.179E+01 0.324E-02 0.687E-02 0.359E-02
-.678E+00 -.547E+02 -.714E+02 0.198E+02 0.443E+02 0.824E+02 -.191E+02 0.105E+02 -.110E+02 -.387E-03 -.936E-03 -.627E-02
0.817E+01 -.429E+02 -.187E+01 -.817E+01 0.454E+02 0.105E+01 -.486E-01 -.246E+01 0.823E+00 -.229E-02 0.276E-03 -.792E-03
-.297E+02 -.374E+02 0.583E+01 0.325E+02 0.435E+02 -.683E+01 -.283E+01 -.610E+01 0.101E+01 0.314E-03 0.431E-03 -.507E-04
0.178E+02 0.585E+02 0.336E+02 -.172E+02 -.642E+02 -.380E+02 -.601E+00 0.563E+01 0.429E+01 -.904E-03 0.972E-03 0.116E-03
-.671E+02 0.206E+02 0.782E+01 0.739E+02 -.218E+02 -.990E+01 -.661E+01 0.118E+01 0.216E+01 -.347E-03 0.518E-03 0.771E-03
0.843E+01 0.109E+02 -.502E+02 -.107E+02 -.124E+02 0.569E+02 0.221E+01 0.147E+01 -.667E+01 -.770E-03 0.473E-03 -.583E-03
-.145E+02 -.589E+02 0.341E+02 0.147E+02 0.638E+02 -.389E+02 -.866E-01 -.493E+01 0.483E+01 0.859E-04 0.321E-04 -.118E-02
0.408E+02 -.337E+02 0.101E+02 -.454E+02 0.392E+02 -.944E+01 0.462E+01 -.537E+01 -.584E+00 0.715E-03 0.362E-04 0.673E-03
-.889E+01 0.232E+02 0.391E+02 0.953E+01 -.249E+02 -.440E+02 -.678E+00 0.175E+01 0.493E+01 0.161E-03 0.302E-03 0.659E-03
0.224E+01 -.388E+02 -.227E+02 -.121E+01 0.420E+02 0.266E+02 -.994E+00 -.325E+01 -.391E+01 0.995E-03 -.324E-03 0.171E-04
0.161E+02 -.238E+02 0.151E+02 -.190E+02 0.274E+02 -.181E+02 0.295E+01 -.373E+01 0.297E+01 0.328E-03 0.541E-03 0.220E-03
0.294E+02 -.805E+01 0.212E+02 -.337E+02 0.107E+02 -.235E+02 0.429E+01 -.258E+01 0.225E+01 0.804E-03 0.457E-03 0.723E-03
0.113E+02 -.304E+02 0.106E+02 -.997E+01 0.360E+02 -.104E+02 -.126E+01 -.564E+01 -.296E+00 -.798E-03 -.410E-03 -.119E-02
-.148E+02 -.638E+01 -.386E+02 0.167E+02 0.693E+01 0.437E+02 -.187E+01 -.507E+00 -.508E+01 0.916E-03 0.116E-03 0.613E-03
-.389E+02 0.145E+02 -.131E+02 0.436E+02 -.159E+02 0.152E+02 -.472E+01 0.138E+01 -.215E+01 0.765E-03 -.175E-03 -.558E-03
-.294E+02 -.168E+02 -.920E+01 0.339E+02 0.198E+02 0.104E+02 -.451E+01 -.296E+01 -.115E+01 0.324E-03 0.158E-03 -.127E-03
-.386E+02 0.185E+02 0.117E+02 0.432E+02 -.203E+02 -.124E+02 -.466E+01 0.181E+01 0.783E+00 0.130E-03 -.363E-04 0.270E-04
0.151E+02 -.147E+02 -.421E+02 -.163E+02 0.150E+02 0.473E+02 0.115E+01 -.397E+00 -.522E+01 0.604E-03 0.334E-03 -.349E-03
0.117E+02 0.347E+02 -.183E+02 -.135E+02 -.391E+02 0.211E+02 0.184E+01 0.442E+01 -.278E+01 -.364E-04 -.152E-05 0.462E-03
0.455E+02 -.944E+01 0.356E+02 -.497E+02 0.907E+01 -.385E+02 0.429E+01 0.361E+00 0.295E+01 -.602E-03 0.128E-03 -.101E-02
-.360E+01 -.474E+02 0.145E+02 0.167E+01 0.524E+02 -.160E+02 0.191E+01 -.498E+01 0.154E+01 0.547E-03 -.350E-03 0.293E-03
0.119E+02 0.384E+02 0.228E+02 -.135E+02 -.425E+02 -.257E+02 0.163E+01 0.422E+01 0.285E+01 0.603E-03 0.804E-04 -.442E-03
0.309E+02 -.593E+02 -.419E+02 -.335E+02 0.646E+02 0.454E+02 0.262E+01 -.531E+01 -.353E+01 -.622E-03 -.245E-03 0.426E-04
0.291E+02 0.273E+02 0.506E+02 -.310E+02 -.308E+02 -.544E+02 0.194E+01 0.349E+01 0.379E+01 0.617E-03 -.841E-04 -.456E-03
-----------------------------------------------------------------------------------------------
0.340E+02 -.105E+03 -.208E+02 -.103E-12 -.206E-12 0.384E-12 -.340E+02 0.105E+03 0.209E+02 -.102E-01 -.167E-01 -.656E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.37779 6.36973 8.52304 0.130920 -0.005752 0.042479
7.88990 5.62097 8.12272 -0.053606 0.028816 -0.111272
3.79989 4.41936 -0.06473 -0.108724 0.075183 0.168365
2.02512 8.16771 2.47859 0.047592 0.005718 -0.031765
6.80968 8.36001 0.34350 0.085997 -0.008537 0.046349
6.19390 5.50588 6.59676 -0.177931 0.065679 -0.095075
2.21957 1.28396 5.14688 0.094718 -0.022604 0.126565
5.37785 4.63361 2.65213 -0.012866 -0.132215 0.090602
5.39312 1.06153 9.45114 0.012724 -0.071147 0.023301
0.19643 4.86785 5.46332 -0.004532 0.017722 0.028680
4.44669 0.08312 6.90162 0.020976 -0.050987 -0.007553
2.16163 2.57093 9.90742 0.106481 -0.079664 0.086799
9.88606 1.25938 8.99686 0.140828 0.011423 0.026818
8.67448 8.78687 4.21318 -0.024380 -0.019766 -0.048726
5.89277 1.69939 2.19712 0.013224 0.015200 0.051644
9.88155 6.94194 0.57232 -0.036326 -0.022956 0.046600
8.78409 3.57991 7.53988 -0.037702 0.048128 0.037422
6.16565 2.56358 7.05963 0.030863 -0.068228 -0.101862
1.21899 2.03670 2.41309 0.077479 -0.030541 -0.042763
5.81601 8.19494 5.35938 -0.054626 0.071650 0.034716
0.23796 9.63770 6.56403 0.000953 -0.068436 -0.012070
4.92246 9.02098 2.63923 -0.021160 0.042990 -0.012005
0.22209 6.99342 7.68485 0.021358 0.056949 0.066454
8.40230 5.80095 3.15833 -0.020928 -0.023689 0.043631
9.13401 1.19038 1.84341 0.052125 -0.032166 0.013095
5.74195 7.40912 9.69258 0.092943 0.117935 -0.047872
4.03054 5.56853 8.96526 0.030203 -0.050817 0.108527
5.01853 4.59219 1.02375 -0.087121 -0.033238 -0.083900
2.03625 1.09593 3.52750 -0.062796 -0.031531 -0.021018
2.16080 1.65897 1.10892 0.012749 -0.093305 -0.099708
3.67589 2.93059 9.30878 -0.030343 -0.023716 -0.098180
5.51995 3.98854 6.59829 -0.076280 -0.065498 -0.022735
6.15333 8.30322 1.85354 -0.053666 -0.019631 -0.006622
6.18453 6.60307 5.37487 -0.005444 0.089706 -0.146268
4.19806 0.39332 8.49460 -0.021423 0.027310 -0.103579
5.05956 1.56781 0.79709 -0.063255 -0.021095 0.038550
8.43662 7.40452 3.40495 0.043282 0.065936 0.062085
6.11638 2.32392 8.66433 -0.018762 0.078283 0.101624
5.45418 1.28136 6.35153 0.010972 -0.037364 0.000972
0.33209 6.43437 9.24813 -0.010239 0.072709 0.064673
1.30659 1.69853 8.82191 -0.000820 0.035130 0.096476
8.74037 7.00104 7.50354 -0.072696 -0.030194 0.030564
1.02430 7.79633 1.20071 -0.063104 0.047393 -0.027487
7.73925 2.62948 6.64763 0.033371 -0.038850 -0.038867
9.12737 2.71568 8.90045 -0.051422 0.041321 0.053102
6.89528 5.25270 2.83180 -0.090692 0.065203 0.023068
4.72955 8.37153 4.13644 -0.030385 -0.057909 -0.024399
5.08359 8.71060 6.76328 -0.045407 0.010144 0.002344
9.87996 8.65309 5.32888 0.031072 -0.038229 0.006486
3.48374 8.81608 1.86472 0.031895 -0.066268 0.050606
5.48890 0.34814 3.00834 -0.028144 0.055811 -0.041530
0.80426 5.99238 6.50447 -0.015610 0.058142 -0.012169
10.05469 3.61639 6.50062 -0.054894 0.020606 -0.017052
9.00896 5.15750 4.56912 -0.032326 -0.029336 -0.008872
2.98446 2.74891 5.37087 0.015906 -0.045255 -0.083903
9.57768 0.64209 0.33523 0.072714 -0.033268 -0.017443
6.70011 9.94184 9.57864 0.006457 -0.058676 -0.045426
9.34624 -0.02545 3.17165 0.020709 -0.032640 0.010655
2.00448 4.31971 0.38639 0.073406 0.060319 0.024196
9.17722 0.05115 7.81040 -0.000820 -0.083570 -0.135207
3.98841 5.54288 3.52180 0.076736 -0.058624 0.036342
7.22491 9.30565 5.18156 0.011346 0.019155 -0.009868
9.48762 5.47692 1.68435 0.077715 0.078097 -0.070523
8.52332 8.01558 0.36922 -0.010951 -0.080510 -0.037631
3.15738 0.01169 5.80108 0.068876 0.172094 -0.020834
1.41726 4.38684 4.39157 -0.064097 0.014050 0.045534
1.11778 8.47606 7.51865 -0.166142 0.046437 0.060896
5.34317 2.99379 3.14899 0.028703 0.085185 -0.052242
7.58539 1.93748 1.77378 -0.023387 0.010132 -0.049055
0.75697 1.00383 5.93749 -0.079031 -0.065857 0.007904
3.73456 5.09860 4.91455 0.026096 0.076813 0.025808
2.71857 4.02618 4.93254 -0.045709 0.016340 -0.000070
8.94788 8.94372 0.20493 -0.010950 0.013470 0.007875
3.24680 9.36177 5.18445 0.010160 -0.066079 -0.079202
2.06603 8.28402 7.19356 0.110354 -0.021943 0.083404
5.03409 2.78518 4.09748 -0.033664 -0.037245 0.057636
7.59296 2.67274 1.05279 0.020341 0.037398 -0.025585
0.07775 1.76148 6.02219 0.015258 0.092398 0.079123
6.83835 9.57473 8.54848 -0.030465 0.000800 0.016306
9.54504 0.68485 4.00407 0.032262 -0.010355 0.028180
1.43023 5.05155 9.96905 0.109354 -0.074504 -0.002495
8.31648 0.56003 7.36463 0.021224 0.039821 -0.001608
4.22676 6.60408 3.55988 0.019298 -0.022644 -0.111667
7.59556 9.40515 6.20610 0.019188 0.036249 0.058774
0.29781 5.19958 2.12197 -0.007742 -0.034971 -0.016610
7.59374 0.36574 9.80304 -0.020003 0.034825 0.040706
0.20778 9.74102 2.97808 -0.001493 -0.008119 -0.013866
1.76468 4.38782 1.45364 -0.061560 -0.091089 -0.049454
8.82101 9.34401 8.37142 -0.008741 -0.032410 -0.033759
3.08474 5.45450 2.87851 0.020743 -0.012464 0.034804
6.84996 0.12574 4.87307 -0.015418 -0.011965 -0.001180
9.14762 4.60544 1.10130 0.009389 0.122159 -0.000444
3.32448 5.89526 5.42348 0.057777 -0.062287 -0.095507
1.05640 3.67554 3.68928 0.001044 0.037314 0.026185
-----------------------------------------------------------------------------------
total drift: -0.026186 -0.017969 0.033288
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.9475545135 eV
energy without entropy= -629.8919819517 energy(sigma->0) = -629.92903033
d Force = 0.2662600E-01[ 0.129E-01, 0.404E-01] d Energy = 0.2677814E-01-0.152E-03
d Force =-0.3498885E+01[-0.328E+01,-0.371E+01] d Ewald =-0.3498654E+01-0.232E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.026778 1 .order -0.026626 -0.040371 -0.012881
(g-gl).g = 0.689E-01 g.g = 0.715E-01 gl.gl = 0.826E-01
g(Force) = 0.715E-01 g(Stress)= 0.000E+00 ortho =-0.182E-02
gamma = 0.83471
trial = 0.57672
opt step = 0.83457 (harmonic = 0.84696) maximal distance =0.03922697
next E = -629.950448 (d E = -0.02967)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 1) ---------------------------------------
eigenvalue-minimisations : 3856
total energy-change (2. order) : 0.6531466E-02 (-0.5457132E+00)
number of electron 379.0000170 magnetization
augmentation part 18.6727658 magnetization
free energy = -0.629941029385E+03 energy without entropy= -0.629885440038E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 2) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) :-0.1042676E-01 (-0.1188317E-01)
number of electron 379.0000170 magnetization
augmentation part 18.6743295 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8362
0.8362
free energy = -0.629951456150E+03 energy without entropy= -0.629895868102E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 3) ---------------------------------------
eigenvalue-minimisations : 4600
total energy-change (2. order) : 0.6721328E-03 (-0.2041344E-03)
number of electron 379.0000170 magnetization
augmentation part 18.6734471 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4680
1.0096 1.9265
free energy = -0.629950784017E+03 energy without entropy= -0.629895195958E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 4) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.2848302E-03 (-0.2033283E-03)
number of electron 379.0000170 magnetization
augmentation part 18.6722026 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2854
2.1219 0.9216 0.8126
free energy = -0.629950499187E+03 energy without entropy= -0.629894911052E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 5) ---------------------------------------
eigenvalue-minimisations : 4456
total energy-change (2. order) :-0.1178884E-04 (-0.4911050E-04)
number of electron 379.0000170 magnetization
augmentation part 18.6725536 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2540
2.3011 0.8488 0.9330 0.9330
free energy = -0.629950510975E+03 energy without entropy= -0.629894923392E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 6) ---------------------------------------
eigenvalue-minimisations : 4456
total energy-change (2. order) : 0.6980743E-05 (-0.1735530E-04)
number of electron 379.0000170 magnetization
augmentation part 18.6727696 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2533
2.3220 1.0341 1.0341 0.9381 0.9381
free energy = -0.629950503995E+03 energy without entropy= -0.629894917020E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 7) ---------------------------------------
eigenvalue-minimisations : 2576
total energy-change (2. order) : 0.1391523E-05 (-0.1510161E-05)
number of electron 379.0000170 magnetization
augmentation part 18.6727696 magnetization
free energy = -0.629950502603E+03 energy without entropy= -0.629894915495E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.4256 2 -85.1172 3 -86.5871 4 -86.1423 5 -86.4593
6 -86.1857 7 -86.3957 8 -86.2884 9 -86.5085 10 -86.6967
11 -86.9152 12 -86.4202 13 -86.5925 14 -85.8637 15 -86.5674
16 -86.5869 17 -86.3409 18 -86.7730 19 -86.0095 20 -86.6404
21 -85.9225 22 -87.0586 23 -86.6817 24 -86.5722 25 -86.2839
26 -72.9140 27 -72.9909 28 -72.8526 29 -72.7027 30 -72.5461
31 -72.4619 32 -72.8773 33 -72.7767 34 -73.0146 35 -72.7855
36 -72.5913 37 -72.5568 38 -72.5989 39 -72.9558 40 -72.6165
41 -72.7761 42 -72.3367 43 -72.6936 44 -72.6313 45 -72.7096
46 -72.6785 47 -73.0528 48 -72.9865 49 -72.1891 50 -72.7969
51 -72.8536 52 -72.7197 53 -72.7006 54 -72.7371 55 -73.0261
56 -73.0498 57 -49.9098 58 -50.2681 59 -49.9857 60 -50.0042
61 -50.8300 62 -49.9110 63 -50.2239 64 -64.9561 65 -65.0240
66 -64.8160 67 -64.7135 68 -64.7394 69 -65.3247 70 -64.6784
71 -64.8456 72 -29.9972 73 -35.7832 74 -36.0240 75 -35.7476
76 -35.7131 77 -36.1841 78 -35.6013 79 -34.3841 80 -34.5632
81 -33.9963 82 -34.3665 83 -34.1132 84 -34.4279 85 -34.3478
86 -34.3411 87 -34.5432 88 -34.2963 89 -34.3160 90 -33.8712
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4398.26504 -3980.54441 -3483.00307 516.23375 -290.71769 201.48144
Hartree 2486.94962 2671.07396 2984.33723 80.17332 -219.68090 61.03420
E(xc) -1642.74172 -1642.11430 -1642.50849 0.53778 -0.26284 0.67643
Local -3368.90372 -3902.23953 -4715.13671 -553.12521 509.11009 -241.40018
n-local -106.92329 -101.80458 -94.73564 14.82217 1.39975 -3.90367
augment 91.28614 88.96539 86.33244 -3.66345 -0.70505 -0.59396
Kinetic 6466.15339 6397.15226 6392.29745 -65.22162 -3.36045 -24.88456
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.9330486 7.8664699 4.9608732 -10.2432615 -4.2170918 -7.5903060
in kB 7.5360687 12.0173675 7.5785755 -15.6483201 -6.4423233 -11.5954804
external PRESSURE = 9.0440039 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.311E+02 -.593E+02 -.416E+02 -.337E+02 0.645E+02 0.449E+02 0.263E+01 -.530E+01 -.347E+01 -.310E-03 -.851E-04 0.661E-04
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-----------------------------------------------------------------------------------------------
0.337E+02 -.104E+03 -.220E+02 -.142E-13 0.249E-12 -.163E-12 -.337E+02 0.104E+03 0.220E+02 -.446E-02 -.931E-02 -.325E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.38531 6.36330 8.52606 0.183151 0.069529 0.081938
7.88370 5.62298 8.11401 -0.037562 0.052893 -0.122288
3.80380 4.41865 -0.06620 -0.153412 0.024758 0.234072
2.02612 8.16479 2.47515 0.013174 -0.003348 -0.026577
6.80785 8.36040 0.34398 0.090569 -0.037834 0.036892
6.18410 5.50858 6.59221 -0.158204 0.057836 -0.122564
2.22033 1.28422 5.14670 0.130309 -0.000382 0.124280
5.38056 4.63508 2.64838 -0.021303 -0.241865 0.181601
5.39078 1.06054 9.45025 0.066285 -0.074678 0.093914
0.19713 4.86855 5.46502 -0.020793 0.018620 -0.009211
4.44722 0.08415 6.90173 0.040985 -0.095514 -0.069599
2.16088 2.57211 9.90963 0.066912 -0.070798 0.106626
9.88312 1.26203 8.99861 0.184625 -0.010746 0.026067
8.67756 8.78589 4.21441 -0.070395 -0.073471 -0.111595
5.89111 1.69742 2.19783 -0.004264 0.053053 0.091317
9.88096 6.94100 0.57068 -0.036765 -0.063939 0.051572
8.78376 3.58199 7.54398 -0.072042 0.038036 0.032086
6.16429 2.56449 7.06139 0.058363 -0.072439 -0.171446
1.21665 2.03891 2.41401 0.105363 -0.076937 0.013564
5.81451 8.19592 5.35695 -0.072871 0.051417 0.020105
0.23969 9.64080 6.56526 -0.020878 -0.068769 0.007928
4.92053 9.02078 2.63850 -0.007168 0.053907 -0.000402
0.21950 6.99491 7.68459 0.077390 0.071686 0.062956
8.40520 5.79967 3.15753 -0.041637 -0.086122 0.059693
9.13330 1.19033 1.84508 0.020910 -0.027750 0.015721
5.73686 7.41097 9.69505 0.085616 0.090709 -0.076083
4.03633 5.56423 8.96376 0.001291 -0.048559 0.100219
5.02410 4.58620 1.02212 -0.105803 -0.011143 -0.151016
2.03482 1.09435 3.52888 -0.096213 0.007995 -0.089519
2.15859 1.65908 1.11131 0.018532 -0.087493 -0.145214
3.67302 2.92940 9.30946 0.019034 -0.024875 -0.113050
5.51783 3.98825 6.59678 -0.087132 -0.098003 -0.008761
6.15674 8.30670 1.85605 -0.086969 -0.019234 0.008999
6.18196 6.60306 5.36873 -0.012113 0.120615 -0.153567
4.19756 0.39367 8.49352 -0.051935 0.018552 -0.093284
5.05902 1.56496 0.79795 -0.083101 -0.024454 -0.009806
8.44074 7.40074 3.40573 0.059768 0.188398 0.102560
6.11407 2.32347 8.66484 -0.019853 0.088632 0.121963
5.45753 1.27935 6.35137 0.019367 0.000006 0.025430
0.32776 6.42998 9.24552 -0.003317 0.080002 0.084071
1.30430 1.70413 8.82119 -0.025105 0.015464 0.130408
8.73936 7.00321 7.50012 -0.127406 -0.047006 0.044129
1.02503 7.79590 1.19601 -0.074501 0.042169 -0.028966
7.73879 2.63357 6.64936 0.018080 -0.036976 -0.008105
9.12625 2.71853 8.90516 -0.076077 0.068982 0.043945
6.89723 5.25238 2.83046 -0.068571 0.077543 0.017990
4.72434 8.37383 4.13639 -0.010715 -0.077323 -0.021871
5.08470 8.71113 6.76190 -0.056655 0.029138 0.012509
9.88077 8.65484 5.33099 0.067025 -0.036353 0.030681
3.48311 8.81198 1.86130 0.071322 -0.048993 0.044898
5.48366 0.34867 3.01094 -0.028950 0.035357 -0.053689
0.80347 5.99639 6.50286 -0.014289 0.054629 -0.011155
10.05292 3.62002 6.50434 -0.029659 0.011833 -0.007808
9.00986 5.15303 4.56784 -0.017362 -0.024378 0.003681
2.98773 2.74851 5.36972 0.015316 -0.031859 -0.085437
9.57394 0.64195 0.33617 0.097322 -0.027019 -0.040029
6.69971 9.94102 9.57938 -0.025311 -0.037361 -0.069750
9.34818 -0.02704 3.17132 0.022642 -0.048846 0.013729
2.00835 4.32165 0.39303 0.096393 0.050580 0.019674
9.17536 0.05584 7.80870 -0.000691 -0.108631 -0.112626
3.98904 5.54188 3.51869 0.073580 -0.069978 -0.033794
7.22544 9.30348 5.17921 0.009317 0.027476 -0.026037
9.48956 5.47424 1.68462 0.106078 0.087919 -0.104227
8.52138 8.01164 0.36679 -0.021938 -0.062861 -0.029870
3.16007 0.01293 5.79843 0.045883 0.232911 0.060054
1.41898 4.38573 4.39503 -0.097282 0.018172 0.030245
1.11743 8.47883 7.52361 -0.342635 0.071732 0.084853
5.34243 2.99310 3.14944 0.063625 0.164201 -0.160147
7.58311 1.93486 1.77507 0.006213 0.011187 -0.049719
0.75861 1.00748 5.93862 -0.091519 -0.097025 0.024774
3.73624 5.09947 4.91093 0.006155 0.152683 0.092523
2.72101 4.02604 4.93197 -0.029098 -0.005279 0.014240
8.94589 8.94001 0.20524 -0.005160 0.026138 0.002116
3.24874 9.36382 5.18425 0.018755 -0.134338 -0.131084
2.06473 8.29020 7.20499 0.249809 -0.057643 0.041458
5.03397 2.78729 4.09670 -0.054803 -0.056483 0.128058
7.59087 2.67207 1.05596 0.019779 0.033354 -0.024279
0.08103 1.76605 6.02664 0.012848 0.095268 0.078217
6.83585 9.57272 8.54927 -0.022536 0.002169 0.016852
9.55144 0.67921 4.00558 0.030574 0.008056 0.030093
1.43129 5.05562 9.98117 0.112303 -0.079137 -0.002862
8.31441 0.56391 7.36238 0.027330 0.042618 -0.007010
4.22396 6.60374 3.55193 0.017953 -0.010976 -0.096030
7.59428 9.40189 6.20394 0.025999 0.037740 0.079340
0.30244 5.20064 2.11961 -0.025119 -0.032330 -0.012596
7.59342 0.36419 9.80368 -0.016827 0.042411 0.037884
0.20857 9.73899 2.97404 0.003898 -0.014265 -0.017449
1.77461 4.38482 1.46284 -0.056322 -0.086056 -0.072940
8.81721 9.34830 8.36958 0.005999 -0.013889 -0.046820
3.08504 5.44858 2.87539 0.037712 -0.007654 0.043283
6.85233 0.12455 4.87169 -0.015610 -0.009536 -0.003669
9.15221 4.60019 1.10306 0.010370 0.137351 0.002678
3.32158 5.89941 5.41505 0.080749 -0.127522 -0.117344
1.05806 3.67603 3.69043 0.003199 0.044343 0.037408
-----------------------------------------------------------------------------------
total drift: -0.018925 0.002597 0.030149
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.9505026032 eV
energy without entropy= -629.8949154953 energy(sigma->0) = -629.93197357
d Force = 0.2875895E-02[-0.759E-05, 0.576E-02] d Energy = 0.2948090E-02-0.722E-04
d Force =-0.1425940E+01[-0.138E+01,-0.147E+01] d Ewald =-0.1425912E+01-0.277E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.1265245E-01 (-0.2434054E+01)
number of electron 379.0000171 magnetization
augmentation part 18.6709563 magnetization
free energy = -0.629937851544E+03 energy without entropy= -0.629882217526E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 2) ---------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) :-0.4548971E-01 (-0.5243533E-01)
number of electron 379.0000171 magnetization
augmentation part 18.6754111 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8286
0.8286
free energy = -0.629983341258E+03 energy without entropy= -0.629927710619E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 3) ---------------------------------------
eigenvalue-minimisations : 4568
total energy-change (2. order) : 0.3078938E-02 (-0.9251513E-03)
number of electron 379.0000171 magnetization
augmentation part 18.6726840 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4203
1.0364 1.8042
free energy = -0.629980262320E+03 energy without entropy= -0.629924633126E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 4) ---------------------------------------
eigenvalue-minimisations : 4528
total energy-change (2. order) : 0.1355775E-02 (-0.8776098E-03)
number of electron 379.0000171 magnetization
augmentation part 18.6693038 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2891
2.0952 0.9296 0.8425
free energy = -0.629978906545E+03 energy without entropy= -0.629923277604E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 5) ---------------------------------------
eigenvalue-minimisations : 4456
total energy-change (2. order) :-0.5516042E-04 (-0.2003730E-03)
number of electron 379.0000171 magnetization
augmentation part 18.6703256 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2886
2.3090 0.9956 0.9956 0.8541
free energy = -0.629978961706E+03 energy without entropy= -0.629923333808E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 6) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.1975092E-04 (-0.8410683E-04)
number of electron 379.0000171 magnetization
augmentation part 18.6708968 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2617
2.3151 1.0404 1.0404 0.9564 0.9564
free energy = -0.629978941955E+03 energy without entropy= -0.629923315219E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 7) ---------------------------------------
eigenvalue-minimisations : 4376
total energy-change (2. order) : 0.9438816E-05 (-0.8567245E-05)
number of electron 379.0000171 magnetization
augmentation part 18.6708968 magnetization
free energy = -0.629978932516E+03 energy without entropy= -0.629923305294E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
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91 -34.2165 92 -34.2406 93 -35.4253 94 -35.3797
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4406.59546 -3975.58443 -3476.97997 518.07772 -284.86800 198.73884
Hartree 2478.66367 2674.86241 2991.80065 81.20423 -215.41948 60.86871
E(xc) -1642.72429 -1642.10054 -1642.49018 0.54598 -0.23702 0.67693
Local -3352.43870 -3910.68376 -4729.26097 -555.84792 499.11679 -238.69162
n-local -106.62088 -101.69622 -94.85614 14.73446 1.19980 -4.03215
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Kinetic 6465.72730 6396.88911 6392.65993 -65.61468 -3.71813 -24.59107
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.6735892 8.0571300 4.6276282 -10.5680941 -4.6430928 -7.6041850
in kB 7.1397005 12.3086332 7.0694873 -16.1445569 -7.0931121 -11.6166829
external PRESSURE = 8.8392737 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.233E+02 0.660E+02 0.343E+02 -.383E+02 -.728E+02 -.263E+02 0.150E+02 0.676E+01 -.801E+01 0.535E-02 -.513E-02 -.827E-02
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0.601E+02 -.699E+02 -.302E+02 -.607E+02 0.697E+02 0.293E+02 0.646E+00 0.121E+00 0.973E+00 0.347E-02 0.276E-02 0.113E-01
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0.640E+02 0.663E+02 -.105E+02 -.694E+02 -.638E+02 0.171E+02 0.549E+01 -.253E+01 -.654E+01 0.622E-03 0.957E-02 -.577E-02
0.330E+02 -.634E+02 0.105E+03 -.296E+02 0.759E+02 -.112E+03 -.348E+01 -.125E+02 0.667E+01 0.135E-02 0.538E-03 0.435E-03
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0.278E+02 -.734E+01 0.129E+02 -.240E+02 0.391E+01 -.114E+02 -.383E+01 0.339E+01 -.151E+01 0.247E-02 0.289E-02 -.114E-02
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0.807E+01 -.433E+02 -.273E+01 -.807E+01 0.458E+02 0.194E+01 0.203E-01 -.243E+01 0.841E+00 -.207E-02 0.674E-04 -.374E-02
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0.148E+02 -.143E+02 -.419E+02 -.159E+02 0.146E+02 0.471E+02 0.107E+01 -.304E+00 -.522E+01 0.464E-03 0.605E-03 0.115E-02
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0.454E+02 -.910E+01 0.353E+02 -.496E+02 0.868E+01 -.382E+02 0.428E+01 0.416E+00 0.293E+01 -.534E-03 0.855E-04 0.326E-05
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0.118E+02 0.384E+02 0.225E+02 -.134E+02 -.425E+02 -.253E+02 0.159E+01 0.426E+01 0.282E+01 0.487E-03 0.434E-03 0.103E-02
0.320E+02 -.599E+02 -.411E+02 -.347E+02 0.652E+02 0.445E+02 0.272E+01 -.539E+01 -.342E+01 -.684E-03 -.334E-03 -.155E-02
0.290E+02 0.271E+02 0.507E+02 -.309E+02 -.305E+02 -.545E+02 0.193E+01 0.346E+01 0.382E+01 0.511E-03 0.220E-03 -.243E-03
-----------------------------------------------------------------------------------------------
0.342E+02 -.105E+03 -.235E+02 0.391E-13 -.213E-13 -.782E-13 -.341E+02 0.105E+03 0.235E+02 -.245E-01 -.867E-02 -.199E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.40471 6.35183 8.53403 0.149667 0.064489 0.132702
7.87027 5.62824 8.09357 -0.034027 0.058137 -0.130731
3.80825 4.41779 -0.06388 -0.167623 -0.110427 0.133909
2.02844 8.15881 2.46756 -0.072828 -0.040686 -0.041924
6.80619 8.36032 0.34578 0.047713 -0.067983 0.021736
6.16064 5.51535 6.58021 -0.148859 0.012038 -0.153800
2.22482 1.28475 5.14917 -0.028186 0.063663 -0.017110
5.38556 4.63258 2.64489 -0.039478 -0.179456 0.101501
5.38752 1.05685 9.45057 0.098979 -0.017114 0.100172
0.19807 4.87039 5.46827 -0.063858 0.029880 -0.006242
4.44922 0.08408 6.90039 0.091444 -0.062206 -0.079330
2.16087 2.57291 9.91653 0.049026 0.041145 0.014683
9.88133 1.26714 9.00275 0.081951 -0.037027 -0.038432
8.68222 8.78223 4.21437 -0.044997 -0.010883 -0.039118
5.88767 1.69463 2.20131 -0.017246 0.086232 -0.017532
9.87893 6.93766 0.56853 -0.007749 -0.071183 0.029427
8.78145 3.58707 7.55302 -0.104651 0.003051 0.011492
6.16286 2.56470 7.06108 0.072308 -0.043087 -0.052632
1.21430 2.04165 2.41619 0.123546 -0.127218 0.050414
5.80982 8.19909 5.35248 -0.040872 0.023017 -0.028426
0.24273 9.64553 6.56793 -0.131835 0.001367 -0.010109
4.91646 9.02158 2.63703 0.030915 0.025707 0.035628
0.21600 6.99956 7.68549 0.013134 0.011516 0.039554
8.41012 5.79513 3.15727 -0.037501 -0.047378 0.040543
9.13234 1.18960 1.84882 -0.024491 -0.024645 -0.012525
5.72845 7.41678 9.69836 0.077576 0.067113 -0.079497
4.04809 5.55441 8.96298 0.040543 0.027607 0.048663
5.03299 4.57380 1.01541 -0.019332 0.031112 0.006586
2.02976 1.09132 3.52965 -0.085201 0.047333 -0.040056
2.15452 1.65731 1.11288 0.010094 -0.123925 -0.091875
3.66763 2.92642 9.30828 0.044608 0.032997 -0.059608
5.51158 3.98545 6.59351 -0.079872 -0.102579 -0.006301
6.16169 8.31331 1.86134 -0.114570 -0.014100 0.018473
6.17646 6.60576 5.35281 -0.020396 0.122208 -0.131174
4.19536 0.39482 8.48923 -0.057403 0.004130 -0.039834
5.05606 1.55863 0.79948 -0.084863 -0.026248 0.010976
8.45045 7.39733 3.40963 0.055364 0.059313 0.042626
6.10894 2.32457 8.66864 -0.012342 0.078564 0.010170
5.46476 1.27529 6.35162 0.021223 0.008785 0.023389
0.31892 6.42291 9.24214 0.016982 0.077897 0.071995
1.29909 1.71583 8.82268 -0.010499 -0.005247 0.153787
8.73443 7.00653 7.49418 -0.104682 -0.049790 0.066285
1.02482 7.79598 1.18581 -0.069287 0.042004 0.000050
7.73825 2.64104 6.65269 0.020572 -0.028363 0.028085
9.12225 2.72587 8.91571 -0.069233 0.040525 0.029404
6.89963 5.25351 2.82815 -0.025890 0.082394 0.010358
4.71352 8.37676 4.13579 0.003965 -0.071475 -0.031605
5.08566 8.71285 6.75939 -0.063261 0.010444 0.014901
9.88393 8.65757 5.33595 0.058068 -0.041397 -0.013021
3.48345 8.80257 1.85537 0.103632 -0.007990 0.009931
5.47237 0.35056 3.01501 -0.034455 0.011423 -0.031355
0.80155 6.00576 6.49935 -0.019737 0.050124 -0.002628
10.04866 3.62766 6.51172 0.005509 0.004272 0.022071
9.01129 5.14340 4.56533 -0.005696 -0.009409 0.019209
2.99470 2.74699 5.36545 0.039689 0.056064 -0.092060
9.56854 0.64105 0.33718 0.119134 -0.017373 -0.024668
6.69831 9.93853 9.57929 -0.023411 0.018354 -0.012714
9.35262 -0.03137 3.17097 0.018545 -0.025360 0.027757
2.01838 4.32675 0.40695 0.086208 -0.055163 0.044793
9.17159 0.06289 7.80268 0.001240 -0.056017 0.009861
3.99197 5.53828 3.51163 0.042307 -0.045918 -0.117965
7.22673 9.29970 5.17386 -0.000363 0.016058 0.019534
9.49588 5.47080 1.68282 0.069768 0.094343 -0.052365
8.51696 8.00222 0.36120 -0.001250 0.028314 -0.008590
3.16656 0.02072 5.79440 0.065016 -0.062241 -0.012429
1.42026 4.38391 4.40274 -0.063966 0.016698 0.006715
1.10896 8.48608 7.53560 -0.020620 0.003951 0.012220
5.34238 2.99542 3.14672 0.008758 0.040060 0.058225
7.57862 1.92980 1.77656 0.057146 0.003744 -0.026915
0.75985 1.01271 5.94149 -0.031666 -0.048598 0.003531
3.73979 5.10470 4.90567 0.020742 0.001967 0.064833
2.72529 4.02563 4.93114 0.017000 0.022689 0.043492
8.94173 8.93309 0.20593 -0.014673 -0.011510 -0.001233
3.25308 9.36492 5.18087 -0.003438 0.020453 -0.026298
2.06774 8.30143 7.22910 0.008043 -0.023157 0.131711
5.03248 2.79029 4.09800 -0.003401 -0.020629 -0.025184
7.58709 2.67147 1.06185 0.015740 0.021994 -0.025327
0.08796 1.77748 6.03745 0.048190 0.038595 0.073678
6.83028 9.56868 8.55124 0.005025 -0.011401 -0.036440
9.56510 0.66796 4.00932 0.020227 0.018893 0.010071
1.43600 5.06210 10.00568 0.086161 -0.049442 -0.030885
8.31083 0.57273 7.35767 0.041603 0.042678 -0.015317
4.21868 6.60279 3.53363 0.023662 -0.025074 -0.071026
7.59228 9.39615 6.20138 0.017745 0.035184 0.045883
0.31124 5.20207 2.11453 -0.027148 -0.028460 0.002651
7.59240 0.36200 9.80584 -0.046520 0.033487 0.010787
0.21026 9.73453 2.96544 0.024744 -0.032428 -0.024149
1.79348 4.37678 1.47986 -0.055882 -0.062075 -0.078355
8.80964 9.35669 8.36480 0.021379 0.002539 -0.058616
3.08651 5.43641 2.87004 0.065783 -0.009268 0.051952
6.85679 0.12193 4.86880 -0.015389 0.018841 -0.011907
9.16175 4.59267 1.10667 0.000009 0.130949 -0.020896
3.31753 5.90494 5.39530 0.014424 -0.022079 -0.029396
1.06151 3.67803 3.69362 -0.006462 0.041670 0.041189
-----------------------------------------------------------------------------------
total drift: 0.030580 0.004134 0.017597
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.9789325162 eV
energy without entropy= -629.9233052939 energy(sigma->0) = -629.96039011
d Force = 0.2836329E-01[ 0.189E-01, 0.378E-01] d Energy = 0.2842991E-01-0.666E-04
d Force =-0.2652793E+01[-0.244E+01,-0.287E+01] d Ewald =-0.2652703E+01-0.898E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.028430 1 .order -0.028363 -0.037785 -0.018942
(g-gl).g = 0.798E-01 g.g = 0.806E-01 gl.gl = 0.715E-01
g(Force) = 0.806E-01 g(Stress)= 0.000E+00 ortho =-0.294E-04
gamma = 1.11510
trial = 0.46890
opt step = 0.92139 (harmonic = 0.94026) maximal distance =0.04816520
next E = -629.988132 (d E = -0.03763)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.2918671E-01 (-0.2267301E+01)
number of electron 379.0000168 magnetization
augmentation part 18.6682585 magnetization
free energy = -0.629949755241E+03 energy without entropy= -0.629894085168E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 2) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) :-0.4246049E-01 (-0.4889851E-01)
number of electron 379.0000168 magnetization
augmentation part 18.6725652 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8304
0.8304
free energy = -0.629992215735E+03 energy without entropy= -0.629936548487E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 3) ---------------------------------------
eigenvalue-minimisations : 4568
total energy-change (2. order) : 0.2855904E-02 (-0.8635529E-03)
number of electron 379.0000168 magnetization
augmentation part 18.6699945 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4205
1.0359 1.8051
free energy = -0.629989359831E+03 energy without entropy= -0.629933693893E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 4) ---------------------------------------
eigenvalue-minimisations : 4528
total energy-change (2. order) : 0.1257609E-02 (-0.8108694E-03)
number of electron 379.0000168 magnetization
augmentation part 18.6667667 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2898
2.0973 0.9289 0.8432
free energy = -0.629988102222E+03 energy without entropy= -0.629932436570E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 5) ---------------------------------------
eigenvalue-minimisations : 4464
total energy-change (2. order) :-0.5176698E-04 (-0.1855513E-03)
number of electron 379.0000168 magnetization
augmentation part 18.6677219 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2886
2.3100 0.9953 0.9953 0.8538
free energy = -0.629988153989E+03 energy without entropy= -0.629932489260E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 6) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.1821747E-04 (-0.7784684E-04)
number of electron 379.0000168 magnetization
augmentation part 18.6682893 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2621
2.3176 1.0402 1.0402 0.9563 0.9563
free energy = -0.629988135772E+03 energy without entropy= -0.629932472081E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 7) ---------------------------------------
eigenvalue-minimisations : 4344
total energy-change (2. order) : 0.8858224E-05 (-0.7946758E-05)
number of electron 379.0000168 magnetization
augmentation part 18.6682893 magnetization
free energy = -0.629988126914E+03 energy without entropy= -0.629932462773E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
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31 -72.4015 32 -72.8311 33 -72.7926 34 -72.9756 35 -72.7936
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86 -34.3074 87 -34.5538 88 -34.3110 89 -34.2674 90 -33.8862
91 -34.2159 92 -34.2530 93 -35.4718 94 -35.4005
E-fermi : 4.2161 XC(G=0): -9.0432 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4414.53601 -3971.05098 -3471.41981 519.66437 -279.30850 196.04736
Hartree 2470.60845 2678.40328 2998.85319 82.17256 -211.26489 60.69129
E(xc) -1642.69186 -1642.06986 -1642.45437 0.55468 -0.21089 0.67745
Local -3336.57028 -3918.48995 -4742.48872 -558.28432 489.49416 -236.01955
n-local -106.26520 -101.56299 -94.97026 14.67120 0.96570 -4.13639
augment 91.27434 89.01319 86.41201 -3.67072 -0.72771 -0.55451
Kinetic 6465.21434 6396.57571 6392.91721 -65.96496 -4.04920 -24.32088
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.4114574 8.1960661 4.2269191 -10.8572019 -5.1013237 -7.6152290
in kB 6.7392497 12.5208817 6.4573361 -16.5862182 -7.7931376 -11.6335545
external PRESSURE = 8.5724892 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.347E+02 -.105E+03 -.250E+02 -.384E-12 0.160E-12 0.291E-12 -.346E+02 0.105E+03 0.251E+02 -.238E-01 -.873E-02 -.203E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.42343 6.34076 8.54172 0.104597 0.083514 0.192283
7.85732 5.63333 8.07384 -0.028341 0.068949 -0.150387
3.81256 4.41695 -0.06165 -0.186409 -0.240133 0.035274
2.03068 8.15304 2.46024 -0.150907 -0.071631 -0.054336
6.80459 8.36024 0.34752 0.008196 -0.096447 0.000176
6.13801 5.52188 6.56863 -0.149428 -0.043270 -0.177987
2.22915 1.28527 5.15154 -0.189395 0.128611 -0.150606
5.39039 4.63017 2.64151 -0.056785 -0.116547 0.022692
5.38438 1.05328 9.45088 0.125863 0.033022 0.111406
0.19898 4.87216 5.47140 -0.102493 0.041156 -0.003393
4.45114 0.08401 6.89910 0.140014 -0.031127 -0.088170
2.16086 2.57367 9.92319 0.032688 0.144417 -0.076084
9.87961 1.27208 9.00675 -0.022872 -0.061251 -0.105224
8.68671 8.77871 4.21434 -0.025714 0.047370 0.033019
5.88434 1.69194 2.20468 -0.034706 0.112099 -0.121929
9.87697 6.93443 0.56645 0.019938 -0.083186 0.002180
8.77923 3.59197 7.56175 -0.137409 -0.030490 0.006291
6.16148 2.56491 7.06078 0.084851 -0.013305 0.057658
1.21203 2.04429 2.41830 0.135035 -0.173233 0.092094
5.80529 8.20214 5.34817 -0.010216 -0.010992 -0.071959
0.24566 9.65009 6.57051 -0.241843 0.060799 -0.022468
4.91253 9.02235 2.63560 0.056386 -0.005954 0.066052
0.21262 7.00406 7.68636 -0.042452 -0.047108 0.019748
8.41488 5.79075 3.15702 -0.018598 0.000391 0.021689
9.13142 1.18888 1.85243 -0.069662 -0.024986 -0.040803
5.72035 7.42238 9.70155 0.073090 0.027901 -0.093347
4.05943 5.54494 8.96223 0.078199 0.099427 0.001779
5.04157 4.56183 1.00893 0.068199 0.074235 0.158433
2.02488 1.08841 3.53040 -0.073991 0.086326 0.006540
2.15059 1.65560 1.11438 0.002615 -0.158685 -0.039858
3.66242 2.92354 9.30714 0.069616 0.088959 -0.006771
5.50555 3.98275 6.59036 -0.069605 -0.102148 -0.004905
6.16646 8.31970 1.86646 -0.143983 -0.008821 0.026637
6.17115 6.60837 5.33744 -0.026039 0.124258 -0.104588
4.19325 0.39592 8.48510 -0.062372 -0.010015 0.013197
5.05320 1.55252 0.80096 -0.085102 -0.024963 0.031130
8.45982 7.39404 3.41340 0.050244 -0.065539 -0.016085
6.10399 2.32563 8.67230 -0.004296 0.067709 -0.095881
5.47174 1.27136 6.35186 0.022198 0.016913 0.020283
0.31038 6.41608 9.23888 0.040770 0.078296 0.059141
1.29407 1.72712 8.82412 0.005071 -0.025995 0.178703
8.72968 7.00974 7.48845 -0.084693 -0.052812 0.088761
1.02461 7.79607 1.17597 -0.064329 0.040857 0.029318
7.73773 2.64825 6.65591 0.021390 -0.021582 0.062779
9.11840 2.73295 8.92589 -0.062776 0.011689 0.013904
6.90195 5.25459 2.82593 0.016098 0.086560 0.003448
4.70309 8.37959 4.13522 0.020038 -0.065399 -0.042169
5.08660 8.71451 6.75697 -0.069176 -0.008305 0.015879
9.88698 8.66020 5.34075 0.049139 -0.046876 -0.057857
3.48378 8.79348 1.84965 0.139463 0.033419 -0.023501
5.46147 0.35239 3.01894 -0.039982 -0.011646 -0.011107
0.79970 6.01481 6.49596 -0.025479 0.044295 0.005243
10.04456 3.63503 6.51883 0.041840 -0.002812 0.046125
9.01267 5.13411 4.56290 0.008289 0.005823 0.035351
3.00143 2.74552 5.36134 0.060862 0.142698 -0.102344
9.56333 0.64018 0.33815 0.142152 -0.007455 -0.009951
6.69697 9.93611 9.57920 -0.019606 0.073765 0.043459
9.35691 -0.03556 3.17063 0.016446 -0.001558 0.041363
2.02806 4.33166 0.42038 0.071939 -0.158798 0.068440
9.16794 0.06969 7.79688 0.004508 -0.004458 0.125836
3.99481 5.53481 3.50481 0.013945 -0.018940 -0.195183
7.22798 9.29605 5.16869 -0.011076 0.011834 0.067275
9.50198 5.46748 1.68109 0.036067 0.098304 -0.003251
8.51269 7.99314 0.35580 0.017895 0.117151 0.013503
3.17282 0.02824 5.79052 0.086323 -0.344479 -0.076453
1.42150 4.38215 4.41017 -0.029251 0.015526 -0.014930
1.10079 8.49308 7.54716 0.287934 -0.058573 -0.050411
5.34233 2.99765 3.14409 -0.042894 -0.080085 0.265178
7.57428 1.92492 1.77799 0.104660 -0.002539 -0.004499
0.76105 1.01775 5.94425 0.024438 0.001969 -0.016215
3.74322 5.10975 4.90059 0.035832 -0.135629 0.042606
2.72942 4.02523 4.93035 0.059193 0.044353 0.071677
8.93772 8.92641 0.20660 -0.023114 -0.047376 -0.005596
3.25727 9.36598 5.17762 -0.022551 0.166423 0.069767
2.07064 8.31227 7.25236 -0.225235 0.007603 0.211176
5.03104 2.79319 4.09926 0.045651 0.012784 -0.168697
7.58345 2.67090 1.06753 0.012438 0.010266 -0.025659
0.09465 1.78850 6.04788 0.084797 -0.019164 0.067832
6.82491 9.56478 8.55315 0.031769 -0.024549 -0.088110
9.57829 0.65709 4.01293 0.009807 0.027956 -0.012328
1.44053 5.06834 10.02933 0.063545 -0.022546 -0.054919
8.30738 0.58124 7.35312 0.056581 0.042849 -0.023531
4.21358 6.60188 3.51598 0.029005 -0.043406 -0.047829
7.59034 9.39060 6.19890 0.010530 0.033190 0.012986
0.31974 5.20346 2.10963 -0.029154 -0.024173 0.016595
7.59141 0.35990 9.80792 -0.074237 0.025531 -0.015872
0.21188 9.73023 2.95715 0.043585 -0.048815 -0.030971
1.81169 4.36902 1.49627 -0.053836 -0.038719 -0.091316
8.80234 9.36478 8.36018 0.037072 0.018831 -0.070559
3.08792 5.42466 2.86488 0.095601 -0.009926 0.061567
6.86109 0.11940 4.86601 -0.014144 0.046353 -0.019960
9.17096 4.58541 1.11016 -0.008752 0.126516 -0.043349
3.31362 5.91028 5.37625 -0.048615 0.075505 0.050160
1.06484 3.67996 3.69670 -0.014879 0.040048 0.044718
-----------------------------------------------------------------------------------
total drift: 0.019660 -0.026064 0.038171
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -629.9881269135 eV
energy without entropy= -629.9324627725 energy(sigma->0) = -629.96957220
d Force = 0.9179188E-02[ 0.793E-04, 0.183E-01] d Energy = 0.9194397E-02-0.152E-04
d Force =-0.2153298E+01[-0.195E+01,-0.235E+01] d Ewald =-0.2153152E+01-0.146E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.1621980E-01 (-0.2521931E+01)
number of electron 379.0000183 magnetization
augmentation part 18.6691692 magnetization
free energy = -0.629971915969E+03 energy without entropy= -0.629916203335E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 2) ---------------------------------------
eigenvalue-minimisations : 4496
total energy-change (2. order) :-0.4773228E-01 (-0.5510397E-01)
number of electron 379.0000183 magnetization
augmentation part 18.6748170 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8366
0.8366
free energy = -0.630019648248E+03 energy without entropy= -0.629963935944E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 3) ---------------------------------------
eigenvalue-minimisations : 4568
total energy-change (2. order) : 0.3192391E-02 (-0.1004796E-02)
number of electron 379.0000183 magnetization
augmentation part 18.6710799 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4160
1.0266 1.8054
free energy = -0.630016455857E+03 energy without entropy= -0.629960744429E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 4) ---------------------------------------
eigenvalue-minimisations : 4560
total energy-change (2. order) : 0.1293488E-02 (-0.9445813E-03)
number of electron 379.0000183 magnetization
augmentation part 18.6672223 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2757
2.0714 0.9207 0.8350
free energy = -0.630015162368E+03 energy without entropy= -0.629959451650E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 5) ---------------------------------------
eigenvalue-minimisations : 4504
total energy-change (2. order) :-0.3267893E-04 (-0.2125888E-03)
number of electron 379.0000183 magnetization
augmentation part 18.6680247 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2710
2.2911 0.8536 0.9696 0.9696
free energy = -0.630015195047E+03 energy without entropy= -0.629959484745E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 6) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) : 0.2645394E-04 (-0.9126674E-04)
number of electron 379.0000183 magnetization
augmentation part 18.6687540 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2598
2.3180 1.0304 1.0304 0.9601 0.9601
free energy = -0.630015168593E+03 energy without entropy= -0.629959459075E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 7) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.8099050E-05 (-0.8604200E-05)
number of electron 379.0000183 magnetization
augmentation part 18.6687540 magnetization
free energy = -0.630015160494E+03 energy without entropy= -0.629959450582E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
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6 -86.1001 7 -86.4159 8 -86.2938 9 -86.4974 10 -86.7069
11 -86.8572 12 -86.4164 13 -86.6248 14 -85.8590 15 -86.5913
16 -86.5901 17 -86.3639 18 -86.7405 19 -86.0345 20 -86.6048
21 -85.9207 22 -87.0618 23 -86.7312 24 -86.6046 25 -86.3073
26 -72.8436 27 -72.8540 28 -72.8375 29 -72.6988 30 -72.5842
31 -72.4126 32 -72.7950 33 -72.7901 34 -72.9508 35 -72.7588
36 -72.5824 37 -72.5705 38 -72.5230 39 -72.9308 40 -72.6309
41 -72.7916 42 -72.3913 43 -72.6941 44 -72.6192 45 -72.7170
46 -72.7011 47 -73.0269 48 -72.9626 49 -72.1836 50 -72.8351
51 -72.8665 52 -72.7258 53 -72.7202 54 -72.7463 55 -73.0846
56 -73.0422 57 -49.8922 58 -50.2646 59 -50.0328 60 -49.9943
61 -50.8731 62 -49.8997 63 -50.2479 64 -64.9792 65 -65.0200
66 -64.8519 67 -64.7525 68 -64.7797 69 -65.3405 70 -64.6965
71 -64.9288 72 -30.0671 73 -35.8086 74 -35.9834 75 -35.6948
76 -35.7258 77 -36.1897 78 -35.5615 79 -34.3861 80 -34.5342
81 -34.0630 82 -34.3124 83 -34.1334 84 -34.3849 85 -34.3784
86 -34.3145 87 -34.5556 88 -34.3592 89 -34.2935 90 -33.9346
91 -34.2115 92 -34.2700 93 -35.4726 94 -35.4198
E-fermi : 4.2072 XC(G=0): -9.0424 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
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160 0.0887 2.00000
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172 0.6569 2.00000
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174 0.7949 2.00000
175 0.8497 2.00000
176 0.9719 2.00000
177 1.0578 2.00000
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180 1.3404 2.00000
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184 1.7855 2.00000
185 1.8431 2.00000
186 2.2746 2.00000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -18.0416 2.00000
3 -17.9079 2.00000
4 -17.7317 2.00000
5 -17.6371 2.00000
6 -17.5958 2.00000
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26 -16.3523 2.00000
27 -16.3116 2.00000
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29 -16.2456 2.00000
30 -16.2348 2.00000
31 -16.0290 2.00000
32 -14.1580 2.00000
33 -13.4996 2.00000
34 -13.4073 2.00000
35 -13.0670 2.00000
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37 -12.8852 2.00000
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.751 26.163 0.003 0.018 -0.002 0.005 0.034 -0.004
26.163 36.511 0.004 0.025 -0.003 0.007 0.047 -0.005
0.003 0.004 4.225 0.001 0.001 7.875 0.001 0.001
0.018 0.025 0.001 4.217 -0.001 0.001 7.861 -0.002
-0.002 -0.003 0.001 -0.001 4.221 0.001 -0.002 7.868
0.005 0.007 7.875 0.001 0.001 14.690 0.002 0.002
0.034 0.047 0.001 7.861 -0.002 0.002 14.665 -0.004
-0.004 -0.005 0.001 -0.002 7.868 0.002 -0.004 14.677
total augmentation occupancy for first ion, spin component: 1
9.612 -4.868 0.374 2.387 -1.307 -0.165 -0.886 0.534
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0.374 -0.279 4.062 1.533 1.497 -1.273 -0.574 -0.575
2.387 -1.764 1.533 4.692 -0.554 -0.578 -1.326 0.193
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0.534 -0.338 -0.575 0.193 -1.358 0.214 -0.063 0.442
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4422.27727 -3965.22952 -3465.71797 523.01329 -268.48398 192.10549
Hartree 2462.15155 2682.55437 3006.65259 84.02047 -206.84930 59.72013
E(xc) -1642.73648 -1642.11230 -1642.50167 0.56294 -0.20466 0.67737
Local -3320.17314 -3927.90626 -4756.62246 -563.17456 475.02941 -231.39298
n-local -106.21633 -101.78593 -95.40682 14.63796 1.20265 -4.27105
augment 91.26881 89.02521 86.45944 -3.67465 -0.77178 -0.53045
Kinetic 6465.03903 6396.68784 6393.79738 -66.44429 -4.77047 -24.05258
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.4338452 8.6110707 4.0381586 -11.0588351 -4.8481302 -7.7440631
in kB 6.7734509 13.1548716 6.1689725 -16.8942470 -7.4063414 -11.8303704
external PRESSURE = 8.6990983 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.169E+02 -.312E+01 0.521E+02 0.166E+02 0.242E+01 -.572E+02 0.335E+00 0.686E+00 0.516E+01 0.221E-02 -.486E-02 0.404E-02
0.320E+02 0.429E+02 -.838E+02 -.374E+02 -.473E+02 0.824E+02 0.536E+01 0.432E+01 0.117E+01 0.185E-02 -.129E-02 0.159E-02
0.522E+02 -.728E+02 -.317E+02 -.573E+02 0.741E+02 0.317E+02 0.522E+01 -.134E+01 -.134E+00 -.331E-02 -.123E-02 0.667E-02
0.317E+02 0.437E+02 -.747E+02 -.343E+02 -.457E+02 0.841E+02 0.247E+01 0.191E+01 -.941E+01 -.361E-02 -.226E-02 0.131E-02
-.326E+02 0.151E+02 0.219E+02 0.317E+02 -.100E+02 -.247E+02 0.805E+00 -.513E+01 0.287E+01 0.433E-02 -.998E-03 0.404E-02
-.582E+01 -.184E+02 -.449E+02 0.116E+02 0.214E+02 0.531E+02 -.600E+01 -.308E+01 -.834E+01 0.217E-02 -.254E-02 -.165E-02
0.201E+02 0.919E+01 -.810E+01 -.232E+02 -.130E+02 0.968E+01 0.309E+01 0.387E+01 -.168E+01 -.456E-02 0.376E-02 -.497E-02
0.137E+02 -.303E+02 -.114E+02 -.190E+02 0.280E+02 0.156E+02 0.529E+01 0.230E+01 -.423E+01 -.122E-02 -.134E-02 0.384E-03
-.207E+00 0.635E+02 -.222E+02 0.714E+01 -.669E+02 0.229E+02 -.688E+01 0.345E+01 -.769E+00 0.149E-02 0.266E-02 0.504E-02
-.212E+02 -.227E+02 0.427E+02 0.244E+02 0.196E+02 -.441E+02 -.323E+01 0.311E+01 0.138E+01 0.134E-02 -.135E-02 -.455E-02
0.585E+02 0.380E+02 -.142E+02 -.600E+02 -.380E+02 0.119E+02 0.157E+01 0.187E-01 0.234E+01 -.159E-02 0.262E-02 -.261E-02
0.634E+02 -.535E+02 0.181E+00 -.629E+02 0.563E+02 0.290E+01 -.462E+00 -.272E+01 -.313E+01 -.276E-02 0.889E-03 0.488E-02
-.124E+02 0.473E+02 0.114E+02 0.101E+02 -.476E+02 -.139E+02 0.219E+01 0.264E+00 0.242E+01 0.197E-02 0.590E-03 0.241E-02
-.148E+01 -.488E+02 0.330E+02 -.470E+00 0.528E+02 -.316E+02 0.193E+01 -.405E+01 -.133E+01 0.364E-02 -.654E-03 -.384E-02
-.662E+02 -.402E+02 -.377E+02 0.636E+02 0.410E+02 0.389E+02 0.266E+01 -.802E+00 -.130E+01 0.125E-02 0.325E-02 0.780E-03
0.193E+01 0.436E+02 -.337E+02 -.454E+01 -.455E+02 0.357E+02 0.263E+01 0.191E+01 -.202E+01 0.233E-03 -.323E-02 0.439E-02
0.144E+02 -.101E+03 -.511E+02 -.149E+02 0.104E+03 0.508E+02 0.394E+00 -.273E+01 0.262E+00 0.302E-02 -.860E-03 -.234E-02
-.111E+01 -.276E+02 0.351E+02 0.348E+01 0.274E+02 -.332E+02 -.236E+01 0.253E+00 -.177E+01 0.303E-02 0.159E-02 -.845E-03
0.110E+03 -.874E+02 -.130E+02 -.111E+03 0.906E+02 0.131E+02 0.148E+01 -.337E+01 -.103E+00 -.345E-03 0.219E-02 0.784E-03
-.243E+02 0.611E+01 -.230E+02 0.286E+02 -.229E+01 0.215E+02 -.426E+01 -.381E+01 0.146E+01 0.426E-02 -.416E-03 -.432E-02
-.322E+02 -.947E+01 -.164E+02 0.279E+02 0.109E+02 0.200E+02 0.416E+01 -.139E+01 -.360E+01 -.246E-02 0.230E-02 -.308E-02
0.525E+02 0.185E+02 0.401E+02 -.508E+02 -.189E+02 -.391E+02 -.170E+01 0.341E+00 -.920E+00 0.429E-04 0.927E-03 -.185E-02
-.755E+02 -.161E+02 -.258E+02 0.740E+02 0.175E+02 0.254E+02 0.150E+01 -.147E+01 0.445E+00 -.246E-03 -.203E-02 -.283E-03
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-.281E+02 -.617E+02 -.763E+02 0.288E+02 0.593E+02 0.796E+02 -.677E+00 0.234E+01 -.337E+01 0.176E-02 0.153E-02 0.136E-02
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0.120E+03 -.111E+03 0.669E+02 -.141E+03 0.118E+03 -.831E+02 0.206E+02 -.720E+01 0.163E+02 0.125E-01 -.135E-01 0.652E-02
-.554E+02 -.742E+02 0.227E+02 0.730E+02 0.761E+02 -.312E+02 -.176E+02 -.180E+01 0.865E+01 0.622E-02 -.107E-01 0.602E-02
0.181E+02 0.661E+02 0.644E+02 -.756E+01 -.847E+02 -.762E+02 -.105E+02 0.186E+02 0.119E+02 -.110E-01 0.519E-02 -.465E-02
0.514E+01 0.810E+02 -.353E+02 0.115E+02 -.106E+03 0.387E+02 -.166E+02 0.244E+02 -.342E+01 -.596E-02 0.179E-02 0.701E-02
0.265E+02 -.342E+02 0.959E+02 -.566E+01 0.197E+02 -.119E+03 -.207E+02 0.145E+02 0.229E+02 -.816E-02 0.130E-02 0.870E-02
0.685E+02 -.666E+02 0.285E+02 -.939E+02 0.675E+02 -.375E+02 0.254E+02 -.924E+00 0.901E+01 -.575E-02 -.379E-02 -.842E-02
-.355E+02 0.799E+02 0.788E+01 0.491E+02 -.941E+02 0.519E+01 -.137E+02 0.141E+02 -.131E+02 0.459E-02 0.421E-02 0.790E-02
-.169E+02 0.614E+02 0.381E+01 0.255E+02 -.713E+02 -.266E+02 -.862E+01 0.996E+01 0.228E+02 -.184E-02 0.148E-02 -.210E-01
0.165E+03 0.128E+03 -.717E+02 -.191E+03 -.134E+03 0.853E+02 0.257E+02 0.585E+01 -.135E+02 -.587E-02 0.597E-02 -.669E-03
0.605E+02 0.460E+01 -.364E+02 -.832E+02 0.257E+01 0.402E+02 0.225E+02 -.715E+01 -.374E+01 -.568E-02 -.156E-02 0.884E-02
-.540E+02 -.119E+02 0.553E+02 0.503E+02 0.158E+02 -.669E+02 0.371E+01 -.400E+01 0.115E+02 0.153E-01 -.495E-02 -.312E-03
-.802E+02 -.105E+03 -.809E+02 0.915E+02 0.122E+03 0.985E+02 -.113E+02 -.175E+02 -.177E+02 -.921E-06 0.594E-02 0.572E-02
-.367E+02 -.178E+01 0.122E+03 0.409E+02 -.215E+01 -.147E+03 -.420E+01 0.397E+01 0.244E+02 0.661E-02 -.673E-03 -.386E-02
-.973E+02 0.761E+02 -.454E+02 0.108E+03 -.940E+02 0.481E+02 -.111E+02 0.180E+02 -.271E+01 -.829E-02 -.620E-02 0.724E-02
-.544E+02 0.286E+02 0.637E+02 0.672E+02 -.362E+02 -.886E+02 -.128E+02 0.748E+01 0.251E+02 -.655E-02 0.130E-01 0.732E-02
0.866E+02 -.332E+02 -.441E+01 -.103E+03 0.533E+02 -.866E+01 0.163E+02 -.200E+02 0.132E+02 -.268E-02 -.467E-03 -.402E-02
-.840E+02 -.151E+02 0.129E+02 0.906E+02 0.237E+02 -.233E+02 -.666E+01 -.863E+01 0.104E+02 -.366E-02 -.400E-02 0.353E-03
-.574E+02 0.312E+02 0.151E+03 0.705E+02 -.439E+02 -.174E+03 -.131E+02 0.126E+02 0.236E+02 0.681E-02 0.625E-02 0.117E-02
0.155E+02 -.121E+03 -.134E+03 -.231E+02 0.132E+03 0.157E+03 0.760E+01 -.113E+02 -.229E+02 -.120E-02 0.731E-02 0.130E-01
-.337E+02 0.411E+02 0.541E+02 0.329E+02 -.396E+02 -.571E+02 0.725E+00 -.151E+01 0.301E+01 0.578E-02 -.163E-02 -.489E-02
0.140E+03 0.683E+02 -.161E+02 -.162E+03 -.764E+02 0.215E+02 0.226E+02 0.811E+01 -.543E+01 -.813E-02 0.847E-03 -.985E-02
0.533E+02 0.128E+03 -.120E+03 -.545E+02 -.146E+03 0.142E+03 0.119E+01 0.172E+02 -.219E+02 0.258E-02 0.631E-02 -.658E-02
-.887E+02 0.556E+02 0.528E+02 0.102E+03 -.753E+02 -.535E+02 -.130E+02 0.196E+02 0.625E+00 0.278E-02 0.158E-02 -.487E-02
0.111E+03 0.426E+02 0.127E+03 -.117E+03 -.380E+02 -.151E+03 0.607E+01 -.457E+01 0.239E+02 0.404E-03 -.728E-02 0.180E-02
-.195E+02 -.490E+02 -.723E+02 0.204E+02 0.515E+02 0.964E+02 -.971E+00 -.250E+01 -.241E+02 -.115E-01 0.346E-02 -.751E-03
-.163E+03 -.330E+02 0.255E+01 0.184E+03 0.371E+02 -.608E+01 -.220E+02 -.418E+01 0.354E+01 -.545E-02 0.305E-02 -.999E-02
-.678E+02 0.380E+02 -.170E+01 0.852E+02 -.571E+02 0.184E+01 -.174E+02 0.191E+02 -.451E-01 0.129E-02 0.454E-02 0.127E-02
0.242E+02 0.678E+02 0.349E+02 -.393E+02 -.753E+02 -.270E+02 0.150E+02 0.757E+01 -.786E+01 0.657E-02 -.824E-02 -.917E-02
-.327E+02 -.440E+01 -.632E+02 0.548E+02 -.663E+00 0.777E+02 -.221E+02 0.512E+01 -.146E+02 -.321E-04 0.578E-02 -.148E-01
-.474E+02 0.624E+02 -.587E+02 0.500E+02 -.823E+02 0.599E+02 -.242E+01 0.198E+02 -.127E+01 -.867E-03 0.220E-02 0.714E-02
-.757E+01 0.326E+02 -.158E+01 0.416E+01 -.326E+02 0.451E+01 0.341E+01 0.547E-01 -.291E+01 0.271E-02 0.912E-03 0.474E-02
0.922E+01 -.211E+02 0.212E+02 -.147E+02 0.186E+02 -.233E+02 0.550E+01 0.259E+01 0.220E+01 0.409E-02 -.134E-02 -.103E-02
0.605E+02 -.711E+02 -.291E+02 -.611E+02 0.709E+02 0.281E+02 0.549E+00 0.247E-01 0.947E+00 0.314E-02 -.279E-03 0.130E-01
0.410E+01 0.226E+02 0.403E+01 -.169E+01 -.230E+02 -.558E+01 -.243E+01 0.466E+00 0.168E+01 0.431E-03 0.360E-02 -.240E-02
0.408E+02 -.419E+02 0.788E+02 -.384E+02 0.424E+02 -.830E+02 -.235E+01 -.571E+00 0.407E+01 -.291E-02 -.564E-02 -.767E-02
-.345E+02 -.351E+02 0.315E+01 0.351E+02 0.335E+02 -.570E+01 -.674E+00 0.161E+01 0.263E+01 0.515E-02 -.105E-02 -.558E-02
-.152E+02 0.485E+02 0.232E+02 0.132E+02 -.462E+02 -.230E+02 0.198E+01 -.230E+01 -.110E+00 0.445E-02 -.214E-02 0.103E-02
-.127E+02 0.478E+02 -.307E+01 0.856E+01 -.572E+02 0.401E+01 0.416E+01 0.948E+01 -.880E+00 -.553E-03 -.630E-02 0.222E-02
0.663E+02 0.656E+02 -.110E+02 -.713E+02 -.630E+02 0.172E+02 0.491E+01 -.265E+01 -.623E+01 0.170E-02 0.268E-02 -.970E-02
0.332E+02 -.627E+02 0.102E+03 -.299E+02 0.751E+02 -.108E+03 -.328E+01 -.123E+02 0.623E+01 -.246E-02 -.108E-02 -.164E-02
-.114E+03 -.970E+00 -.834E+02 0.111E+03 0.953E+01 0.985E+02 0.352E+01 -.857E+01 -.152E+02 -.560E-02 0.383E-02 0.621E-02
-.204E+02 -.837E+01 -.443E+02 0.197E+02 0.980E+01 0.393E+02 0.716E+00 -.155E+01 0.510E+01 -.337E-02 0.396E-02 0.386E-03
-.779E+02 -.606E+02 -.612E+02 0.775E+02 0.552E+02 0.702E+02 0.447E+00 0.542E+01 -.900E+01 0.276E-02 -.497E-03 0.447E-02
0.281E+02 -.766E+01 0.125E+02 -.247E+02 0.418E+01 -.114E+02 -.340E+01 0.351E+01 -.111E+01 -.214E-02 0.694E-02 -.233E-02
0.261E+01 -.547E+02 -.734E+02 0.166E+02 0.447E+02 0.850E+02 -.192E+02 0.994E+01 -.116E+02 -.223E-02 -.415E-02 -.997E-02
0.886E+01 -.446E+02 -.405E+01 -.891E+01 0.471E+02 0.324E+01 0.615E-01 -.237E+01 0.840E+00 -.313E-02 -.982E-03 -.459E-02
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-.677E+02 0.196E+02 0.436E+01 0.743E+02 -.207E+02 -.600E+01 -.665E+01 0.105E+01 0.179E+01 -.136E-02 0.121E-03 -.144E-03
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0.387E+02 -.339E+02 0.827E+01 -.431E+02 0.393E+02 -.745E+01 0.441E+01 -.540E+01 -.758E+00 0.277E-03 0.435E-03 -.664E-03
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0.165E+02 -.253E+02 0.144E+02 -.194E+02 0.290E+02 -.173E+02 0.305E+01 -.378E+01 0.283E+01 -.679E-03 0.338E-03 0.159E-02
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0.119E+02 -.309E+02 0.123E+02 -.108E+02 0.365E+02 -.122E+02 -.111E+01 -.565E+01 -.978E-01 -.813E-03 -.147E-02 -.147E-02
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-.296E+02 -.166E+02 -.902E+01 0.340E+02 0.196E+02 0.102E+02 -.450E+01 -.295E+01 -.119E+01 0.107E-02 0.514E-03 0.118E-02
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0.148E+02 -.138E+02 -.418E+02 -.158E+02 0.140E+02 0.470E+02 0.100E+01 -.183E+00 -.525E+01 0.295E-03 0.197E-03 0.913E-03
0.121E+02 0.345E+02 -.182E+02 -.140E+02 -.389E+02 0.210E+02 0.190E+01 0.438E+01 -.277E+01 0.326E-03 -.116E-04 0.290E-03
0.457E+02 -.867E+01 0.350E+02 -.500E+02 0.816E+01 -.379E+02 0.432E+01 0.489E+00 0.291E+01 -.610E-03 -.870E-03 -.711E-03
-.447E+01 -.477E+02 0.145E+02 0.260E+01 0.527E+02 -.160E+02 0.187E+01 -.502E+01 0.151E+01 0.106E-02 0.333E-03 -.128E-02
0.116E+02 0.385E+02 0.219E+02 -.132E+02 -.427E+02 -.248E+02 0.157E+01 0.431E+01 0.277E+01 0.557E-03 0.802E-04 0.958E-03
0.335E+02 -.606E+02 -.399E+02 -.364E+02 0.661E+02 0.432E+02 0.286E+01 -.550E+01 -.326E+01 -.115E-02 -.118E-02 -.153E-02
0.289E+02 0.269E+02 0.509E+02 -.309E+02 -.303E+02 -.548E+02 0.193E+01 0.345E+01 0.390E+01 0.305E-05 0.170E-03 -.696E-03
-----------------------------------------------------------------------------------------------
0.344E+02 -.106E+03 -.272E+02 -.423E-12 0.508E-12 0.327E-12 -.344E+02 0.106E+03 0.273E+02 0.272E-02 0.148E-01 -.163E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.44524 6.33088 8.55378 0.027385 -0.021529 0.050515
7.84314 5.64009 8.05003 -0.068514 0.000686 -0.173723
3.81321 4.41110 -0.05857 0.085824 -0.072516 -0.088151
2.02990 8.14550 2.45144 -0.103215 -0.044720 -0.059241
6.80307 8.35816 0.34935 -0.042941 -0.041199 0.036815
6.11116 5.52785 6.55279 -0.167655 -0.045572 -0.120872
2.22977 1.28847 5.15092 -0.072687 0.016168 -0.096328
5.39428 4.62523 2.63844 0.002104 -0.012168 -0.007085
5.38369 1.05022 9.45352 0.048072 0.056996 -0.049266
0.19781 4.87487 5.47461 -0.063072 0.021142 0.032035
4.45607 0.08329 6.89591 0.068513 0.021536 -0.023068
2.16153 2.57747 9.92860 -0.037221 0.054836 -0.049720
9.87733 1.27599 9.00877 -0.090733 -0.005597 -0.054422
8.69089 8.77599 4.21499 -0.012723 0.030112 0.053307
5.88013 1.69143 2.20569 -0.032373 0.043925 -0.061433
9.87533 6.92932 0.56432 0.011976 -0.000100 -0.015235
8.77405 3.59648 7.57103 -0.067761 -0.008091 -0.016911
6.16179 2.56484 7.06166 0.014681 0.023478 0.078353
1.21244 2.04347 2.42241 0.070417 -0.132014 -0.015185
5.80032 8.20512 5.34216 -0.022958 0.017096 -0.050692
0.24373 9.65614 6.57275 -0.144722 -0.007089 0.010544
4.90958 9.02304 2.63547 0.009248 -0.017608 0.072591
0.20819 7.00779 7.68768 -0.038896 -0.012200 -0.007065
8.41948 5.78616 3.15720 -0.002043 0.037760 -0.005769
9.12900 1.18762 1.85538 -0.008955 -0.055006 -0.058836
5.71335 7.42884 9.70296 0.090017 0.062885 -0.010470
4.07296 5.53706 8.96148 0.059026 0.024884 0.101501
5.05200 4.55082 1.00541 0.033292 0.066686 0.153544
2.01822 1.08713 3.53132 -0.012042 0.041857 0.073814
2.14653 1.65052 1.11514 0.005303 -0.115175 -0.045774
3.65841 2.92236 9.30580 0.080762 0.079222 0.010080
5.49777 3.97780 6.58695 -0.036623 -0.089578 -0.006928
6.16849 8.32622 1.87237 -0.068875 -0.048188 -0.052310
6.16504 6.61368 5.31915 -0.009149 0.025641 -0.051355
4.18973 0.39687 8.48103 0.025372 0.014367 0.071352
5.04844 1.54560 0.80316 -0.089670 0.012362 0.034898
8.47070 7.38923 3.41702 0.051988 -0.092006 -0.033564
6.09870 2.32815 8.67415 -0.004209 0.011828 -0.072360
5.47953 1.26760 6.35254 0.055094 0.046162 0.010109
0.30227 6.41054 9.23668 0.066933 0.052415 0.024696
1.28890 1.73843 8.82934 -0.001786 -0.042062 0.138753
8.72293 7.01201 7.48428 -0.002618 0.001823 0.089938
1.02307 7.79700 1.16626 -0.077270 0.023471 0.024095
7.73763 2.65537 6.66058 0.020913 -0.045553 0.056370
9.11305 2.74062 8.93686 -0.036142 -0.067156 -0.004815
6.90471 5.25752 2.82366 -0.013761 0.038028 -0.008835
4.69255 8.38120 4.13374 0.039161 -0.065122 -0.031044
5.08614 8.71608 6.75475 0.004477 -0.094985 -0.027765
9.89120 8.66200 5.34458 0.021516 -0.035600 -0.073099
3.48702 8.78464 1.84317 0.052891 0.033816 -0.027980
5.44921 0.35406 3.02283 0.000200 0.069383 -0.024899
0.79723 6.02522 6.49251 -0.050028 0.011502 -0.001292
10.04111 3.64271 6.52726 0.032352 -0.001732 0.091873
9.01429 5.12449 4.56109 -0.026448 0.028511 0.019074
3.00976 2.74693 5.35490 0.054194 0.060384 -0.080419
9.56081 0.63911 0.33897 0.138030 0.004743 -0.000814
6.69515 9.93511 9.58001 -0.004399 0.010349 0.020322
9.36175 -0.03998 3.17113 0.026330 0.021036 0.020693
2.03971 4.33353 0.43589 -0.062087 -0.128342 -0.004912
9.16421 0.07674 7.79340 -0.020619 0.090674 0.125668
3.99807 5.53077 3.49360 0.029760 -0.008771 -0.082781
7.22905 9.29247 5.16467 -0.029719 0.039754 0.070572
9.50913 5.46603 1.67919 -0.025366 0.050972 0.064000
8.50858 7.98603 0.35042 0.019481 0.055358 0.054951
3.18118 0.02898 5.78486 -0.079639 -0.050879 -0.002372
1.42219 4.38062 4.41766 0.021871 0.042090 0.017643
1.09818 8.49921 7.55825 0.003573 -0.009106 -0.038239
5.34139 2.99834 3.14683 0.050138 -0.119660 0.057979
7.57191 1.91975 1.77941 0.021988 0.043550 -0.003773
0.76282 1.02307 5.94681 0.026015 0.030711 -0.007266
3.74755 5.11223 4.89615 0.050421 -0.038095 0.016665
2.73498 4.02574 4.93100 0.003950 0.107413 0.031771
8.93303 8.91841 0.20718 0.014295 0.020834 -0.023864
3.26121 9.37055 5.17565 -0.008562 -0.005440 -0.054884
2.06903 8.32379 7.28115 -0.045680 -0.028594 0.153125
5.03047 2.79649 4.09709 -0.015137 -0.038466 0.032301
7.57988 2.67051 1.07295 0.025954 -0.013068 -0.016073
0.10343 1.79968 6.06023 0.098242 -0.040992 0.062183
6.81993 9.56018 8.55333 0.038224 0.001962 -0.046511
9.59233 0.64628 4.01647 0.000678 0.040765 -0.031998
1.44661 5.07443 10.05301 0.097761 -0.061574 -0.036314
8.30492 0.59105 7.34786 0.084354 0.027409 -0.012204
4.20884 6.60002 3.49647 0.037479 -0.057174 -0.025725
7.58853 9.38547 6.19657 0.002430 0.031238 0.002499
0.32805 5.20441 2.10483 -0.017049 -0.019864 0.036169
7.58883 0.35821 9.80978 -0.047122 0.039933 -0.028042
0.21450 9.72471 2.94781 0.028948 -0.054215 -0.028409
1.82968 4.36007 1.51161 -0.064137 -0.022809 -0.035016
8.79545 9.37365 8.35387 0.021910 -0.024851 -0.031027
3.09139 5.41212 2.86073 0.039402 -0.023782 0.010302
6.86530 0.11770 4.86267 -0.000960 0.042086 -0.015578
9.18044 4.58041 1.11292 -0.015922 0.122129 -0.061241
3.30851 5.91744 5.35729 -0.044672 0.043576 0.048431
1.06803 3.68281 3.70086 -0.026788 0.022702 0.033421
-----------------------------------------------------------------------------------
total drift: 0.006081 0.008415 0.033206
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -630.0151604944 eV
energy without entropy= -629.9594505816 energy(sigma->0) = -629.99659052
d Force = 0.2707261E-01[ 0.155E-01, 0.387E-01] d Energy = 0.2703358E-01 0.390E-04
d Force =-0.3782014E+01[-0.357E+01,-0.400E+01] d Ewald =-0.3782032E+01 0.183E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.027034 1 .order -0.027073 -0.038665 -0.015481
(g-gl).g = 0.891E-01 g.g = 0.898E-01 gl.gl = 0.806E-01
g(Force) = 0.898E-01 g(Stress)= 0.000E+00 ortho = 0.175E-03
gamma = 1.10523
trial = 0.42959
opt step = 0.71645 (harmonic = 0.71645) maximal distance =0.04801441
next E = -630.020368 (d E = -0.03224)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.1433821E-01 (-0.1125588E+01)
number of electron 379.0000185 magnetization
augmentation part 18.6688875 magnetization
free energy = -0.630000830381E+03 energy without entropy= -0.629945089518E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 2) ---------------------------------------
eigenvalue-minimisations : 4504
total energy-change (2. order) :-0.2125594E-01 (-0.2450391E-01)
number of electron 379.0000185 magnetization
augmentation part 18.6717000 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8408
0.8408
free energy = -0.630022086320E+03 energy without entropy= -0.629966345671E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 3) ---------------------------------------
eigenvalue-minimisations : 4568
total energy-change (2. order) : 0.1408324E-02 (-0.4466639E-03)
number of electron 379.0000185 magnetization
augmentation part 18.6697880 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4193
1.0266 1.8119
free energy = -0.630020677996E+03 energy without entropy= -0.629964937816E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 4) ---------------------------------------
eigenvalue-minimisations : 4560
total energy-change (2. order) : 0.5723856E-03 (-0.4138374E-03)
number of electron 379.0000185 magnetization
augmentation part 18.6677300 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2779
2.0771 0.9246 0.8320
free energy = -0.630020105610E+03 energy without entropy= -0.629964365835E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 5) ---------------------------------------
eigenvalue-minimisations : 4512
total energy-change (2. order) :-0.1639837E-04 (-0.9437669E-04)
number of electron 379.0000185 magnetization
augmentation part 18.6681262 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2691
2.2914 0.8523 0.9663 0.9663
free energy = -0.630020122009E+03 energy without entropy= -0.629964382473E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 6) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) : 0.1211296E-04 (-0.3977930E-04)
number of electron 379.0000185 magnetization
augmentation part 18.6685802 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2606
2.3203 1.0336 1.0336 0.9578 0.9578
free energy = -0.630020109896E+03 energy without entropy= -0.629964370830E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 7) ---------------------------------------
eigenvalue-minimisations : 3200
total energy-change (2. order) : 0.3885078E-05 (-0.3515766E-05)
number of electron 379.0000185 magnetization
augmentation part 18.6685802 magnetization
free energy = -0.630020106011E+03 energy without entropy= -0.629964366700E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.2675 2 -85.1906 3 -86.5081 4 -86.1596 5 -86.4387
6 -86.0807 7 -86.4298 8 -86.2955 9 -86.4992 10 -86.7074
11 -86.8297 12 -86.4243 13 -86.6369 14 -85.8617 15 -86.6062
16 -86.5939 17 -86.3668 18 -86.7297 19 -86.0349 20 -86.5914
21 -85.9282 22 -87.0464 23 -86.7453 24 -86.6118 25 -86.3130
26 -72.8341 27 -72.8123 28 -72.8341 29 -72.7145 30 -72.5838
31 -72.4206 32 -72.7699 33 -72.7880 34 -72.9332 35 -72.7349
36 -72.5962 37 -72.5723 38 -72.5117 39 -72.9215 40 -72.6400
41 -72.7970 42 -72.4122 43 -72.6990 44 -72.6245 45 -72.7186
46 -72.7038 47 -73.0143 48 -72.9473 49 -72.1891 50 -72.8261
51 -72.8606 52 -72.7265 53 -72.7190 54 -72.7527 55 -73.0994
56 -73.0364 57 -49.8933 58 -50.2675 59 -50.0551 60 -50.0044
61 -50.8814 62 -49.9004 63 -50.2565 64 -64.9856 65 -65.0002
66 -64.8548 67 -64.7479 68 -64.7933 69 -65.3520 70 -64.7089
71 -64.9503 72 -30.0766 73 -35.8276 74 -35.9984 75 -35.7140
76 -35.7713 77 -36.1966 78 -35.5616 79 -34.3792 80 -34.5316
81 -34.0807 82 -34.3112 83 -34.1384 84 -34.3826 85 -34.3920
86 -34.3190 87 -34.5572 88 -34.3923 89 -34.3111 90 -33.9680
91 -34.2079 92 -34.2820 93 -35.4726 94 -35.4334
E-fermi : 4.2005 XC(G=0): -9.0421 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2410 2.00000
2 -18.0479 2.00000
3 -17.8460 2.00000
4 -17.7357 2.00000
5 -17.6336 2.00000
6 -17.6215 2.00000
7 -17.5607 2.00000
8 -17.4142 2.00000
9 -17.3215 2.00000
10 -17.2561 2.00000
11 -17.1771 2.00000
12 -17.1366 2.00000
13 -17.0476 2.00000
14 -16.9001 2.00000
15 -16.8647 2.00000
16 -16.8379 2.00000
17 -16.7910 2.00000
18 -16.7323 2.00000
19 -16.6692 2.00000
20 -16.6375 2.00000
21 -16.5749 2.00000
22 -16.5373 2.00000
23 -16.4724 2.00000
24 -16.4169 2.00000
25 -16.3645 2.00000
26 -16.3483 2.00000
27 -16.3392 2.00000
28 -16.2986 2.00000
29 -16.2455 2.00000
30 -16.2291 2.00000
31 -16.0448 2.00000
32 -14.1627 2.00000
33 -13.4906 2.00000
34 -13.4207 2.00000
35 -13.0775 2.00000
36 -13.0147 2.00000
37 -12.8798 2.00000
38 -12.7955 2.00000
39 -12.6182 2.00000
40 -10.1101 2.00000
41 -9.9065 2.00000
42 -9.6817 2.00000
43 -9.4783 2.00000
44 -9.2760 2.00000
45 -9.1587 2.00000
46 -8.5185 2.00000
47 -7.4890 2.00000
48 -7.2262 2.00000
49 -6.9921 2.00000
50 -6.8608 2.00000
51 -6.7553 2.00000
52 -6.6307 2.00000
53 -6.5587 2.00000
54 -6.5383 2.00000
55 -6.3359 2.00000
56 -6.1671 2.00000
57 -6.1020 2.00000
58 -5.9888 2.00000
59 -5.8189 2.00000
60 -5.6346 2.00000
61 -5.4656 2.00000
62 -5.3412 2.00000
63 -5.2508 2.00000
64 -5.0851 2.00000
65 -4.9589 2.00000
66 -4.8393 2.00000
67 -4.8149 2.00000
68 -4.6722 2.00000
69 -4.5635 2.00000
70 -4.5181 2.00000
71 -4.4804 2.00000
72 -4.3583 2.00000
73 -4.3266 2.00000
74 -4.2179 2.00000
75 -4.1851 2.00000
76 -4.0847 2.00000
77 -4.0313 2.00000
78 -3.9929 2.00000
79 -3.9187 2.00000
80 -3.8393 2.00000
81 -3.7877 2.00000
82 -3.7541 2.00000
83 -3.6268 2.00000
84 -3.6011 2.00000
85 -3.5837 2.00000
86 -3.5492 2.00000
87 -3.4023 2.00000
88 -3.3822 2.00000
89 -3.3058 2.00000
90 -3.2781 2.00000
91 -3.2270 2.00000
92 -3.1343 2.00000
93 -3.0421 2.00000
94 -2.9912 2.00000
95 -2.9552 2.00000
96 -2.8290 2.00000
97 -2.8192 2.00000
98 -2.7710 2.00000
99 -2.6862 2.00000
100 -2.6258 2.00000
101 -2.6096 2.00000
102 -2.5719 2.00000
103 -2.4888 2.00000
104 -2.4551 2.00000
105 -2.3536 2.00000
106 -2.2730 2.00000
107 -2.2243 2.00000
108 -2.1435 2.00000
109 -2.1408 2.00000
110 -2.0739 2.00000
111 -2.0094 2.00000
112 -1.9023 2.00000
113 -1.8639 2.00000
114 -1.8194 2.00000
115 -1.7957 2.00000
116 -1.7367 2.00000
117 -1.6997 2.00000
118 -1.6226 2.00000
119 -1.6063 2.00000
120 -1.5511 2.00000
121 -1.5096 2.00000
122 -1.4501 2.00000
123 -1.4005 2.00000
124 -1.3123 2.00000
125 -1.3101 2.00000
126 -1.2809 2.00000
127 -1.2438 2.00000
128 -1.1851 2.00000
129 -1.1335 2.00000
130 -1.0948 2.00000
131 -1.0087 2.00000
132 -0.9860 2.00000
133 -0.9371 2.00000
134 -0.9234 2.00000
135 -0.8895 2.00000
136 -0.8332 2.00000
137 -0.8272 2.00000
138 -0.7820 2.00000
139 -0.7140 2.00000
140 -0.6735 2.00000
141 -0.6523 2.00000
142 -0.5899 2.00000
143 -0.5592 2.00000
144 -0.5144 2.00000
145 -0.4928 2.00000
146 -0.4769 2.00000
147 -0.4315 2.00000
148 -0.4296 2.00000
149 -0.3605 2.00000
150 -0.3370 2.00000
151 -0.2889 2.00000
152 -0.2382 2.00000
153 -0.2147 2.00000
154 -0.1384 2.00000
155 -0.1105 2.00000
156 -0.0738 2.00000
157 -0.0040 2.00000
158 0.0371 2.00000
159 0.0499 2.00000
160 0.0915 2.00000
161 0.1730 2.00000
162 0.1920 2.00000
163 0.2386 2.00000
164 0.2955 2.00000
165 0.3576 2.00000
166 0.3663 2.00000
167 0.4225 2.00000
168 0.4439 2.00000
169 0.4844 2.00000
170 0.5282 2.00000
171 0.5747 2.00000
172 0.6524 2.00000
173 0.6848 2.00000
174 0.7891 2.00000
175 0.8462 2.00000
176 0.9616 2.00000
177 1.0592 2.00000
178 1.1332 2.00000
179 1.2018 2.00000
180 1.3385 2.00000
181 1.4955 2.00000
182 1.5378 2.00000
183 1.7086 2.00000
184 1.7731 2.00000
185 1.8404 2.00000
186 2.2681 2.00000
187 2.5877 2.00000
188 3.0591 2.00000
189 3.1812 2.00000
190 4.2031 0.97767
191 5.6278 -0.00000
192 5.8287 -0.00000
193 6.4242 -0.00000
194 6.6597 -0.00000
195 6.8944 -0.00000
196 6.9289 -0.00000
197 7.0456 -0.00000
198 7.2471 -0.00000
199 7.4459 -0.00000
200 7.7359 -0.00000
201 7.8668 -0.00000
202 8.0258 -0.00000
203 8.1507 -0.00000
204 8.1774 -0.00000
205 8.2292 -0.00000
206 8.3123 -0.00000
207 8.3385 -0.00000
208 8.3835 -0.00000
209 8.4944 -0.00000
210 8.6075 -0.00000
211 8.6882 -0.00000
212 8.7310 -0.00000
213 8.8144 -0.00000
214 8.8873 -0.00000
215 8.9532 -0.00000
216 8.9860 -0.00000
217 9.0504 -0.00000
218 9.1442 -0.00000
219 9.1787 -0.00000
220 9.2945 -0.00000
221 9.3512 -0.00000
222 9.3997 -0.00000
223 9.4481 -0.00000
224 9.5174 -0.00000
225 9.5523 0.00000
226 9.6196 0.00000
227 9.6701 0.00000
228 9.7431 0.00000
229 9.8263 0.00000
230 9.8819 0.00000
231 9.9231 0.00000
232 9.9868 0.00000
233 10.1165 0.00000
234 10.1425 0.00000
235 10.2044 0.00000
236 10.2678 0.00000
237 10.3365 0.00000
238 10.4290 0.00000
239 10.5240 0.00000
240 10.6106 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2311 2.00000
2 -18.0353 2.00000
3 -17.9075 2.00000
4 -17.7281 2.00000
5 -17.6356 2.00000
6 -17.6102 2.00000
7 -17.5278 2.00000
8 -17.3857 2.00000
9 -17.3262 2.00000
10 -17.2936 2.00000
11 -17.2065 2.00000
12 -17.1029 2.00000
13 -17.0291 2.00000
14 -16.9282 2.00000
15 -16.8645 2.00000
16 -16.8372 2.00000
17 -16.7910 2.00000
18 -16.7271 2.00000
19 -16.6669 2.00000
20 -16.6022 2.00000
21 -16.5809 2.00000
22 -16.5461 2.00000
23 -16.4996 2.00000
24 -16.4355 2.00000
25 -16.3619 2.00000
26 -16.3489 2.00000
27 -16.3094 2.00000
28 -16.2939 2.00000
29 -16.2466 2.00000
30 -16.2352 2.00000
31 -16.0463 2.00000
32 -14.1609 2.00000
33 -13.4910 2.00000
34 -13.4207 2.00000
35 -13.0798 2.00000
36 -13.0171 2.00000
37 -12.8810 2.00000
38 -12.7933 2.00000
39 -12.6175 2.00000
40 -10.1115 2.00000
41 -9.9120 2.00000
42 -9.6761 2.00000
43 -9.4754 2.00000
44 -9.2664 2.00000
45 -9.1760 2.00000
46 -8.5099 2.00000
47 -7.4313 2.00000
48 -7.2107 2.00000
49 -7.0305 2.00000
50 -6.8903 2.00000
51 -6.7304 2.00000
52 -6.6627 2.00000
53 -6.5660 2.00000
54 -6.4635 2.00000
55 -6.3333 2.00000
56 -6.2548 2.00000
57 -6.1048 2.00000
58 -5.9400 2.00000
59 -5.9164 2.00000
60 -5.6343 2.00000
61 -5.4263 2.00000
62 -5.3719 2.00000
63 -5.2382 2.00000
64 -5.0915 2.00000
65 -4.9616 2.00000
66 -4.9142 2.00000
67 -4.8151 2.00000
68 -4.6948 2.00000
69 -4.5880 2.00000
70 -4.4413 2.00000
71 -4.4061 2.00000
72 -4.3728 2.00000
73 -4.2994 2.00000
74 -4.1855 2.00000
75 -4.1238 2.00000
76 -4.0871 2.00000
77 -4.0352 2.00000
78 -3.9987 2.00000
79 -3.9354 2.00000
80 -3.8002 2.00000
81 -3.7880 2.00000
82 -3.7386 2.00000
83 -3.6617 2.00000
84 -3.6040 2.00000
85 -3.5623 2.00000
86 -3.5031 2.00000
87 -3.4677 2.00000
88 -3.4020 2.00000
89 -3.2982 2.00000
90 -3.2700 2.00000
91 -3.2297 2.00000
92 -3.1945 2.00000
93 -3.0238 2.00000
94 -3.0038 2.00000
95 -2.9615 2.00000
96 -2.9161 2.00000
97 -2.8754 2.00000
98 -2.7105 2.00000
99 -2.6658 2.00000
100 -2.5918 2.00000
101 -2.5489 2.00000
102 -2.5248 2.00000
103 -2.4916 2.00000
104 -2.4530 2.00000
105 -2.3090 2.00000
106 -2.2814 2.00000
107 -2.2108 2.00000
108 -2.1777 2.00000
109 -2.1494 2.00000
110 -2.0450 2.00000
111 -1.9628 2.00000
112 -1.8766 2.00000
113 -1.8633 2.00000
114 -1.8416 2.00000
115 -1.8146 2.00000
116 -1.7891 2.00000
117 -1.7063 2.00000
118 -1.6680 2.00000
119 -1.6331 2.00000
120 -1.5493 2.00000
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122 -1.4430 2.00000
123 -1.4090 2.00000
124 -1.3529 2.00000
125 -1.3387 2.00000
126 -1.2615 2.00000
127 -1.2164 2.00000
128 -1.1719 2.00000
129 -1.1038 2.00000
130 -1.0852 2.00000
131 -1.0667 2.00000
132 -1.0013 2.00000
133 -0.9385 2.00000
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138 -0.7556 2.00000
139 -0.6889 2.00000
140 -0.6755 2.00000
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142 -0.6198 2.00000
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150 -0.3388 2.00000
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162 0.1921 2.00000
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172 0.6148 2.00000
173 0.7304 2.00000
174 0.7900 2.00000
175 0.8489 2.00000
176 0.9760 2.00000
177 1.0709 2.00000
178 1.1370 2.00000
179 1.1587 2.00000
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184 1.7715 2.00000
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186 2.3001 2.00000
187 2.5855 2.00000
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189 3.1991 2.00000
190 4.1948 1.04779
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.747 26.158 0.003 0.018 -0.002 0.005 0.034 -0.004
26.158 36.502 0.004 0.025 -0.003 0.007 0.047 -0.005
0.003 0.004 4.224 0.001 0.001 7.874 0.001 0.001
0.018 0.025 0.001 4.217 -0.001 0.001 7.860 -0.002
-0.002 -0.003 0.001 -0.001 4.220 0.001 -0.002 7.866
0.005 0.007 7.874 0.001 0.001 14.688 0.002 0.002
0.034 0.047 0.001 7.860 -0.002 0.002 14.663 -0.004
-0.004 -0.005 0.001 -0.002 7.866 0.002 -0.004 14.674
total augmentation occupancy for first ion, spin component: 1
9.619 -4.871 0.422 2.348 -1.323 -0.183 -0.872 0.540
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0.422 -0.308 4.093 1.552 1.461 -1.284 -0.582 -0.563
2.348 -1.731 1.552 4.668 -0.555 -0.585 -1.319 0.197
-1.323 0.897 1.461 -0.555 4.418 -0.563 0.200 -1.357
-0.183 0.127 -1.284 -0.585 -0.563 0.424 0.210 0.210
-0.872 0.567 -0.582 -1.319 0.200 0.210 0.409 -0.064
0.540 -0.342 -0.563 0.197 -1.357 0.210 -0.064 0.441
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4427.37974 -3961.51838 -3462.04053 525.14417 -261.27893 189.52624
Hartree 2456.46120 2685.26914 3011.79054 85.23484 -203.86451 59.07626
E(xc) -1642.75508 -1642.12829 -1642.52023 0.56900 -0.20012 0.67743
Local -3309.22258 -3933.97930 -4765.85460 -566.32724 465.34230 -228.35002
n-local -106.13233 -101.93721 -95.66995 14.60027 1.34881 -4.35774
augment 91.26000 89.02990 86.48630 -3.67644 -0.80023 -0.51455
Kinetic 6464.86332 6396.74840 6394.32636 -66.74797 -5.24692 -23.89361
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.4724624 8.8619286 3.8955609 -11.2033664 -4.6996090 -7.8359957
in kB 6.8324451 13.5380996 5.9511303 -17.1150432 -7.1794501 -11.9708131
external PRESSURE = 8.7738917 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.183E+02 -.207E+01 0.515E+02 0.180E+02 0.147E+01 -.565E+02 0.268E+00 0.520E+00 0.496E+01 0.124E-02 -.371E-02 0.282E-02
0.320E+02 0.430E+02 -.828E+02 -.374E+02 -.473E+02 0.812E+02 0.538E+01 0.427E+01 0.141E+01 0.128E-02 -.118E-02 0.118E-02
0.524E+02 -.737E+02 -.315E+02 -.575E+02 0.750E+02 0.315E+02 0.536E+01 -.124E+01 -.166E+00 -.231E-02 -.744E-03 0.448E-02
0.316E+02 0.436E+02 -.747E+02 -.342E+02 -.456E+02 0.841E+02 0.252E+01 0.195E+01 -.940E+01 -.259E-02 -.165E-02 0.888E-03
-.328E+02 0.153E+02 0.214E+02 0.319E+02 -.103E+02 -.243E+02 0.783E+00 -.506E+01 0.297E+01 0.310E-02 -.744E-03 0.293E-02
-.416E+01 -.185E+02 -.446E+02 0.997E+01 0.217E+02 0.530E+02 -.599E+01 -.325E+01 -.847E+01 0.144E-02 -.192E-02 -.120E-02
0.203E+02 0.916E+01 -.896E+01 -.235E+02 -.131E+02 0.105E+02 0.314E+01 0.384E+01 -.163E+01 -.324E-02 0.275E-02 -.359E-02
0.129E+02 -.307E+02 -.113E+02 -.182E+02 0.283E+02 0.155E+02 0.542E+01 0.241E+01 -.422E+01 -.812E-03 -.100E-02 0.349E-03
-.209E+00 0.637E+02 -.216E+02 0.714E+01 -.671E+02 0.223E+02 -.694E+01 0.348E+01 -.881E+00 0.102E-02 0.203E-02 0.357E-02
-.217E+02 -.227E+02 0.421E+02 0.248E+02 0.196E+02 -.435E+02 -.319E+01 0.311E+01 0.142E+01 0.975E-03 -.108E-02 -.318E-02
0.586E+02 0.375E+02 -.147E+02 -.601E+02 -.376E+02 0.123E+02 0.152E+01 0.129E+00 0.242E+01 -.109E-02 0.184E-02 -.183E-02
0.637E+02 -.537E+02 -.226E+00 -.632E+02 0.564E+02 0.323E+01 -.589E+00 -.270E+01 -.304E+01 -.201E-02 0.693E-03 0.330E-02
-.121E+02 0.473E+02 0.120E+02 0.983E+01 -.476E+02 -.144E+02 0.209E+01 0.307E+00 0.238E+01 0.160E-02 0.456E-03 0.178E-02
-.150E+01 -.488E+02 0.328E+02 -.486E+00 0.528E+02 -.315E+02 0.198E+01 -.405E+01 -.125E+01 0.255E-02 -.584E-03 -.283E-02
-.667E+02 -.400E+02 -.376E+02 0.640E+02 0.408E+02 0.389E+02 0.267E+01 -.792E+00 -.129E+01 0.879E-03 0.243E-02 0.639E-03
0.208E+01 0.432E+02 -.340E+02 -.465E+01 -.452E+02 0.360E+02 0.258E+01 0.202E+01 -.200E+01 0.146E-03 -.240E-02 0.304E-02
0.140E+02 -.101E+03 -.514E+02 -.146E+02 0.104E+03 0.511E+02 0.483E+00 -.269E+01 0.279E+00 0.209E-02 -.504E-03 -.186E-02
-.147E+01 -.275E+02 0.349E+02 0.378E+01 0.273E+02 -.331E+02 -.235E+01 0.240E+00 -.172E+01 0.222E-02 0.136E-02 -.558E-03
0.110E+03 -.878E+02 -.126E+02 -.111E+03 0.910E+02 0.127E+02 0.139E+01 -.331E+01 -.217E+00 -.264E-03 0.162E-02 0.521E-03
-.245E+02 0.558E+01 -.234E+02 0.287E+02 -.192E+01 0.219E+02 -.427E+01 -.363E+01 0.151E+01 0.299E-02 -.436E-03 -.311E-02
-.325E+02 -.944E+01 -.165E+02 0.282E+02 0.109E+02 0.201E+02 0.426E+01 -.147E+01 -.356E+01 -.174E-02 0.172E-02 -.216E-02
0.523E+02 0.185E+02 0.402E+02 -.506E+02 -.189E+02 -.392E+02 -.171E+01 0.346E+00 -.938E+00 0.133E-03 0.688E-03 -.131E-02
-.754E+02 -.163E+02 -.259E+02 0.740E+02 0.177E+02 0.255E+02 0.136E+01 -.140E+01 0.416E+00 -.688E-05 -.168E-02 -.839E-04
-.472E+02 0.606E+02 0.619E+02 0.507E+02 -.592E+02 -.654E+02 -.351E+01 -.134E+01 0.348E+01 0.180E-02 -.963E-03 -.152E-02
-.282E+02 -.614E+02 -.764E+02 0.288E+02 0.591E+02 0.797E+02 -.637E+00 0.230E+01 -.338E+01 0.125E-02 0.118E-02 0.890E-03
0.849E+02 0.309E+02 0.120E+02 -.102E+03 -.256E+02 -.286E+01 0.167E+02 -.527E+01 -.908E+01 0.229E-02 -.874E-03 0.544E-02
0.121E+03 -.111E+03 0.673E+02 -.141E+03 0.119E+03 -.837E+02 0.205E+02 -.726E+01 0.166E+02 0.858E-02 -.950E-02 0.404E-02
-.564E+02 -.742E+02 0.233E+02 0.740E+02 0.760E+02 -.320E+02 -.177E+02 -.168E+01 0.889E+01 0.455E-02 -.756E-02 0.439E-02
0.186E+02 0.667E+02 0.638E+02 -.815E+01 -.855E+02 -.755E+02 -.104E+02 0.188E+02 0.118E+02 -.786E-02 0.381E-02 -.357E-02
0.547E+01 0.817E+02 -.347E+02 0.110E+02 -.106E+03 0.379E+02 -.165E+02 0.245E+02 -.331E+01 -.435E-02 0.136E-02 0.505E-02
0.270E+02 -.338E+02 0.967E+02 -.618E+01 0.193E+02 -.120E+03 -.208E+02 0.146E+02 0.231E+02 -.574E-02 0.108E-02 0.582E-02
0.678E+02 -.668E+02 0.282E+02 -.931E+02 0.676E+02 -.371E+02 0.253E+02 -.881E+00 0.888E+01 -.413E-02 -.280E-02 -.572E-02
-.371E+02 0.796E+02 0.788E+01 0.509E+02 -.936E+02 0.519E+01 -.139E+02 0.139E+02 -.132E+02 0.299E-02 0.294E-02 0.578E-02
-.178E+02 0.619E+02 0.348E+01 0.266E+02 -.720E+02 -.263E+02 -.887E+01 0.100E+02 0.229E+02 -.130E-02 0.112E-02 -.152E-01
0.165E+03 0.128E+03 -.716E+02 -.191E+03 -.133E+03 0.851E+02 0.258E+02 0.572E+01 -.134E+02 -.416E-02 0.438E-02 -.574E-03
0.608E+02 0.521E+01 -.359E+02 -.835E+02 0.179E+01 0.397E+02 0.226E+02 -.696E+01 -.378E+01 -.401E-02 -.924E-03 0.629E-02
-.545E+02 -.120E+02 0.553E+02 0.510E+02 0.158E+02 -.667E+02 0.355E+01 -.393E+01 0.114E+02 0.106E-01 -.365E-02 -.255E-03
-.800E+02 -.105E+03 -.807E+02 0.911E+02 0.122E+03 0.983E+02 -.111E+02 -.176E+02 -.177E+02 -.961E-04 0.462E-02 0.406E-02
-.377E+02 -.159E+01 0.122E+03 0.421E+02 -.237E+01 -.147E+03 -.434E+01 0.402E+01 0.244E+02 0.463E-02 -.348E-03 -.274E-02
-.973E+02 0.770E+02 -.447E+02 0.108E+03 -.951E+02 0.473E+02 -.110E+02 0.181E+02 -.261E+01 -.586E-02 -.463E-02 0.522E-02
-.539E+02 0.278E+02 0.643E+02 0.667E+02 -.352E+02 -.892E+02 -.128E+02 0.729E+01 0.250E+02 -.441E-02 0.943E-02 0.515E-02
0.859E+02 -.336E+02 -.440E+01 -.102E+03 0.538E+02 -.865E+01 0.160E+02 -.201E+02 0.131E+02 -.179E-02 -.729E-03 -.266E-02
-.839E+02 -.157E+02 0.133E+02 0.904E+02 0.245E+02 -.238E+02 -.664E+01 -.879E+01 0.105E+02 -.276E-02 -.296E-02 0.146E-03
-.577E+02 0.310E+02 0.151E+03 0.708E+02 -.436E+02 -.174E+03 -.131E+02 0.125E+02 0.236E+02 0.505E-02 0.484E-02 0.726E-03
0.154E+02 -.121E+03 -.134E+03 -.229E+02 0.132E+03 0.157E+03 0.754E+01 -.113E+02 -.231E+02 -.737E-03 0.550E-02 0.897E-02
-.338E+02 0.407E+02 0.544E+02 0.329E+02 -.389E+02 -.574E+02 0.870E+00 -.176E+01 0.303E+01 0.390E-02 -.118E-02 -.342E-02
0.141E+03 0.686E+02 -.164E+02 -.163E+03 -.769E+02 0.219E+02 0.228E+02 0.817E+01 -.548E+01 -.560E-02 0.600E-03 -.711E-02
0.530E+02 0.129E+03 -.121E+03 -.542E+02 -.147E+03 0.143E+03 0.120E+01 0.174E+02 -.220E+02 0.174E-02 0.443E-02 -.467E-02
-.889E+02 0.553E+02 0.526E+02 0.102E+03 -.750E+02 -.534E+02 -.131E+02 0.196E+02 0.661E+00 0.196E-02 0.101E-02 -.364E-02
0.111E+03 0.430E+02 0.128E+03 -.117E+03 -.386E+02 -.152E+03 0.599E+01 -.439E+01 0.240E+02 0.587E-03 -.510E-02 0.134E-02
-.192E+02 -.493E+02 -.723E+02 0.200E+02 0.520E+02 0.965E+02 -.737E+00 -.262E+01 -.242E+02 -.822E-02 0.231E-02 -.518E-03
-.163E+03 -.331E+02 0.294E+01 0.185E+03 0.375E+02 -.663E+01 -.220E+02 -.439E+01 0.370E+01 -.374E-02 0.191E-02 -.691E-02
-.684E+02 0.378E+02 -.239E+01 0.857E+02 -.568E+02 0.262E+01 -.173E+02 0.190E+02 -.108E+00 0.612E-03 0.320E-02 0.106E-02
0.246E+02 0.684E+02 0.351E+02 -.397E+02 -.762E+02 -.273E+02 0.150E+02 0.784E+01 -.779E+01 0.452E-02 -.607E-02 -.651E-02
-.321E+02 -.366E+01 -.632E+02 0.544E+02 -.162E+01 0.776E+02 -.222E+02 0.528E+01 -.144E+02 0.162E-03 0.440E-02 -.105E-01
-.473E+02 0.629E+02 -.583E+02 0.498E+02 -.827E+02 0.595E+02 -.240E+01 0.199E+02 -.127E+01 -.462E-03 0.159E-02 0.526E-02
-.791E+01 0.326E+02 -.128E+01 0.452E+01 -.327E+02 0.420E+01 0.339E+01 0.629E-01 -.292E+01 0.191E-02 0.630E-03 0.344E-02
0.941E+01 -.211E+02 0.212E+02 -.149E+02 0.186E+02 -.233E+02 0.550E+01 0.256E+01 0.216E+01 0.295E-02 -.924E-03 -.818E-03
0.608E+02 -.717E+02 -.287E+02 -.614E+02 0.716E+02 0.278E+02 0.511E+00 0.572E-02 0.901E+00 0.223E-02 -.202E-03 0.922E-02
0.409E+01 0.223E+02 0.411E+01 -.171E+01 -.226E+02 -.568E+01 -.241E+01 0.497E+00 0.169E+01 0.312E-03 0.267E-02 -.168E-02
0.409E+02 -.419E+02 0.783E+02 -.385E+02 0.424E+02 -.824E+02 -.239E+01 -.545E+00 0.412E+01 -.192E-02 -.416E-02 -.553E-02
-.348E+02 -.350E+02 0.326E+01 0.354E+02 0.334E+02 -.582E+01 -.674E+00 0.166E+01 0.264E+01 0.351E-02 -.806E-03 -.401E-02
-.149E+02 0.484E+02 0.228E+02 0.129E+02 -.461E+02 -.226E+02 0.196E+01 -.232E+01 -.972E-01 0.316E-02 -.160E-02 0.702E-03
-.126E+02 0.480E+02 -.294E+01 0.842E+01 -.576E+02 0.369E+01 0.416E+01 0.956E+01 -.672E+00 -.350E-03 -.467E-02 0.157E-02
0.675E+02 0.648E+02 -.112E+02 -.724E+02 -.620E+02 0.175E+02 0.471E+01 -.265E+01 -.616E+01 0.146E-02 0.189E-02 -.693E-02
0.332E+02 -.626E+02 0.101E+03 -.300E+02 0.748E+02 -.107E+03 -.323E+01 -.122E+02 0.607E+01 -.176E-02 -.767E-03 -.116E-02
-.113E+03 -.101E+01 -.832E+02 0.110E+03 0.958E+01 0.983E+02 0.363E+01 -.856E+01 -.151E+02 -.401E-02 0.262E-02 0.453E-02
-.210E+02 -.804E+01 -.441E+02 0.204E+02 0.942E+01 0.390E+02 0.737E+00 -.153E+01 0.504E+01 -.246E-02 0.304E-02 0.349E-03
-.779E+02 -.600E+02 -.613E+02 0.775E+02 0.546E+02 0.702E+02 0.419E+00 0.554E+01 -.891E+01 0.192E-02 -.232E-03 0.319E-02
0.281E+02 -.768E+01 0.122E+02 -.248E+02 0.416E+01 -.112E+02 -.327E+01 0.357E+01 -.982E+00 -.165E-02 0.510E-02 -.166E-02
0.319E+01 -.552E+02 -.735E+02 0.161E+02 0.454E+02 0.852E+02 -.192E+02 0.984E+01 -.116E+02 -.153E-02 -.309E-02 -.712E-02
0.943E+01 -.453E+02 -.457E+01 -.952E+01 0.478E+02 0.374E+01 0.537E-01 -.234E+01 0.836E+00 -.226E-02 -.622E-03 -.329E-02
-.299E+02 -.385E+02 0.482E+01 0.327E+02 0.447E+02 -.572E+01 -.283E+01 -.614E+01 0.862E+00 0.240E-03 0.167E-03 0.646E-03
0.200E+02 0.586E+02 0.321E+02 -.195E+02 -.645E+02 -.365E+02 -.532E+00 0.573E+01 0.427E+01 -.611E-03 0.981E-03 -.701E-03
-.681E+02 0.195E+02 0.370E+01 0.749E+02 -.206E+02 -.532E+01 -.674E+01 0.104E+01 0.173E+01 -.964E-03 0.562E-04 -.497E-04
0.796E+01 0.107E+02 -.504E+02 -.103E+02 -.122E+02 0.573E+02 0.224E+01 0.143E+01 -.674E+01 -.409E-03 0.710E-03 -.120E-02
-.150E+02 -.591E+02 0.329E+02 0.151E+02 0.640E+02 -.376E+02 -.851E-01 -.501E+01 0.468E+01 0.451E-03 0.381E-03 0.770E-03
0.383E+02 -.340E+02 0.783E+01 -.425E+02 0.394E+02 -.697E+01 0.437E+01 -.541E+01 -.798E+00 0.184E-03 0.348E-03 -.461E-03
-.880E+01 0.234E+02 0.392E+02 0.942E+01 -.252E+02 -.442E+02 -.585E+00 0.182E+01 0.494E+01 0.920E-03 0.151E-03 0.417E-03
0.142E+01 -.374E+02 -.227E+02 -.240E+00 0.405E+02 0.266E+02 -.118E+01 -.311E+01 -.397E+01 0.522E-03 0.186E-03 -.395E-03
0.165E+02 -.255E+02 0.143E+02 -.195E+02 0.292E+02 -.171E+02 0.305E+01 -.377E+01 0.279E+01 -.476E-03 0.220E-03 0.116E-02
0.286E+02 -.801E+01 0.214E+02 -.327E+02 0.106E+02 -.237E+02 0.426E+01 -.259E+01 0.224E+01 0.919E-03 0.178E-03 -.139E-03
0.121E+02 -.309E+02 0.126E+02 -.110E+02 0.365E+02 -.125E+02 -.108E+01 -.565E+01 -.668E-01 -.536E-03 -.108E-02 -.105E-02
-.148E+02 -.618E+01 -.389E+02 0.166E+02 0.668E+01 0.439E+02 -.179E+01 -.470E+00 -.507E+01 0.114E-02 0.155E-03 -.336E-03
-.389E+02 0.135E+02 -.134E+02 0.437E+02 -.148E+02 0.156E+02 -.479E+01 0.131E+01 -.208E+01 0.146E-03 -.285E-03 0.317E-04
-.296E+02 -.166E+02 -.900E+01 0.341E+02 0.196E+02 0.102E+02 -.451E+01 -.295E+01 -.119E+01 0.765E-03 0.379E-03 0.862E-03
-.382E+02 0.191E+02 0.126E+02 0.429E+02 -.210E+02 -.136E+02 -.464E+01 0.182E+01 0.956E+00 -.236E-03 0.219E-03 0.192E-03
0.148E+02 -.137E+02 -.418E+02 -.159E+02 0.138E+02 0.471E+02 0.988E+00 -.146E+00 -.527E+01 0.226E-03 0.134E-03 0.636E-03
0.122E+02 0.346E+02 -.182E+02 -.142E+02 -.390E+02 0.210E+02 0.192E+01 0.439E+01 -.277E+01 0.230E-03 0.232E-04 0.217E-03
0.459E+02 -.852E+01 0.348E+02 -.502E+02 0.797E+01 -.378E+02 0.436E+01 0.517E+00 0.292E+01 -.412E-03 -.672E-03 -.529E-03
-.465E+01 -.477E+02 0.145E+02 0.280E+01 0.528E+02 -.160E+02 0.186E+01 -.502E+01 0.150E+01 0.730E-03 0.260E-03 -.929E-03
0.116E+02 0.386E+02 0.218E+02 -.132E+02 -.428E+02 -.246E+02 0.156E+01 0.432E+01 0.275E+01 0.411E-03 0.605E-04 0.681E-03
0.339E+02 -.608E+02 -.393E+02 -.369E+02 0.663E+02 0.425E+02 0.290E+01 -.551E+01 -.318E+01 -.813E-03 -.834E-03 -.106E-02
0.289E+02 0.268E+02 0.510E+02 -.309E+02 -.303E+02 -.549E+02 0.193E+01 0.345E+01 0.393E+01 0.425E-05 0.158E-03 -.471E-03
-----------------------------------------------------------------------------------------------
0.342E+02 -.107E+03 -.287E+02 0.245E-12 -.213E-13 0.163E-12 -.342E+02 0.107E+03 0.288E+02 0.157E-02 0.112E-01 -.130E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.45980 6.32428 8.56183 -0.026682 -0.085541 -0.039959
7.83367 5.64460 8.03412 -0.081692 -0.045809 -0.183346
3.81364 4.40720 -0.05651 0.270482 0.042243 -0.173801
2.02938 8.14047 2.44556 -0.071581 -0.029327 -0.060883
6.80206 8.35677 0.35057 -0.079962 -0.003231 0.059120
6.09324 5.53183 6.54221 -0.178472 -0.061430 -0.078799
2.23019 1.29061 5.15050 0.006376 -0.057489 -0.059326
5.39688 4.62193 2.63640 0.044291 0.066970 -0.027338
5.38324 1.04818 9.45528 -0.002171 0.069297 -0.156292
0.19703 4.87669 5.47676 -0.029906 0.003489 0.052167
4.45936 0.08281 6.89378 0.023347 0.057704 0.022210
2.16197 2.58001 9.93221 -0.091673 -0.010531 -0.030247
9.87580 1.27860 9.01011 -0.142608 0.040787 -0.017845
8.69369 8.77417 4.21542 -0.005302 0.022499 0.069375
5.87732 1.69110 2.20636 -0.036505 -0.001981 -0.027535
9.87423 6.92591 0.56289 0.003581 0.052283 -0.031037
8.77059 3.59949 7.57723 -0.029705 0.015409 -0.011570
6.16200 2.56480 7.06225 -0.033650 0.049186 0.089255
1.21272 2.04293 2.42516 0.027062 -0.102037 -0.089909
5.79701 8.20710 5.33814 -0.028938 0.033654 -0.034321
0.24244 9.66017 6.57424 -0.082297 -0.055782 0.031989
4.90761 9.02350 2.63538 -0.021653 -0.025680 0.076396
0.20524 7.01029 7.68856 -0.033784 0.007331 -0.021502
8.42255 5.78310 3.15733 0.001593 0.063943 -0.020205
9.12738 1.18678 1.85734 0.033356 -0.074660 -0.073558
5.70869 7.43316 9.70390 0.099466 0.075410 0.036357
4.08200 5.53179 8.96097 0.047659 -0.024209 0.169454
5.05895 4.54346 1.00306 0.009043 0.062718 0.149642
2.01377 1.08628 3.53193 0.030871 0.012975 0.120413
2.14381 1.64712 1.11564 0.007721 -0.084056 -0.050427
3.65572 2.92158 9.30491 0.087421 0.072888 0.021324
5.49258 3.97450 6.58468 -0.010165 -0.079181 -0.007645
6.16984 8.33057 1.87632 -0.018455 -0.073590 -0.107006
6.16096 6.61723 5.30693 0.002489 -0.040328 -0.014237
4.18738 0.39751 8.47831 0.084321 0.030688 0.109715
5.04525 1.54097 0.80462 -0.092153 0.038367 0.036809
8.47796 7.38602 3.41943 0.051120 -0.108716 -0.046462
6.09518 2.32983 8.67539 -0.002742 -0.025295 -0.056699
5.48473 1.26508 6.35299 0.078269 0.065882 0.003188
0.29685 6.40683 9.23521 0.085670 0.036516 0.000247
1.28545 1.74599 8.83282 -0.007546 -0.052334 0.112984
8.71843 7.01353 7.48149 0.053960 0.039439 0.089956
1.02204 7.79762 1.15977 -0.087053 0.011612 0.020688
7.73757 2.66012 6.66370 0.020049 -0.062893 0.050824
9.10948 2.74575 8.94419 -0.017534 -0.119317 -0.019604
6.90655 5.25948 2.82215 -0.033209 0.004728 -0.017477
4.68552 8.38228 4.13276 0.051573 -0.064759 -0.024554
5.08584 8.71713 6.75327 0.055167 -0.154948 -0.057254
9.89402 8.66319 5.34714 0.001813 -0.027593 -0.084552
3.48918 8.77873 1.83883 -0.004173 0.034696 -0.030821
5.44102 0.35518 3.02542 0.028733 0.124856 -0.036675
0.79558 6.03216 6.49021 -0.066709 -0.012783 -0.006883
10.03881 3.64783 6.53288 0.026668 -0.002077 0.120790
9.01538 5.11806 4.55988 -0.049124 0.044119 0.006853
3.01532 2.74788 5.35060 0.048612 0.004994 -0.064305
9.55912 0.63840 0.33951 0.135395 0.014377 0.004147
6.69393 9.93444 9.58055 0.006674 -0.032687 0.004459
9.36498 -0.04293 3.17146 0.037292 0.034453 0.009085
2.04749 4.33478 0.44625 -0.151075 -0.112262 -0.053257
9.16172 0.08144 7.79107 -0.038634 0.153493 0.127551
4.00025 5.52807 3.48613 0.039682 0.000552 -0.006139
7.22977 9.29008 5.16198 -0.042400 0.062744 0.072193
9.51391 5.46506 1.67793 -0.066905 0.017663 0.108902
8.50583 7.98129 0.34683 0.020028 0.013932 0.082062
3.18676 0.02948 5.78109 -0.190648 0.148335 0.049664
1.42266 4.37960 4.42267 0.056926 0.059559 0.038517
1.09644 8.50330 7.56566 -0.184035 0.021203 -0.034411
5.34076 2.99880 3.14866 0.113505 -0.145731 -0.083585
7.57032 1.91630 1.78035 -0.031493 0.076059 -0.004655
0.76400 1.02663 5.94852 0.023982 0.053403 -0.001163
3.75045 5.11388 4.89318 0.055989 0.032199 0.002715
2.73870 4.02607 4.93143 -0.037068 0.147253 0.006466
8.92989 8.91308 0.20756 0.039399 0.066363 -0.035869
3.26383 9.37360 5.17433 0.000024 -0.122793 -0.140334
2.06794 8.33149 7.30038 0.071213 -0.050945 0.118605
5.03010 2.79870 4.09563 -0.056855 -0.072966 0.169516
7.57750 2.67025 1.07658 0.035039 -0.029020 -0.009800
0.10929 1.80714 6.06847 0.109033 -0.057963 0.057395
6.81660 9.55711 8.55344 0.042642 0.019833 -0.019319
9.60170 0.63905 4.01882 -0.005935 0.048626 -0.046933
1.45067 5.07850 10.06883 0.121964 -0.088571 -0.024165
8.30328 0.59761 7.34435 0.103039 0.017176 -0.004924
4.20567 6.59878 3.48344 0.043054 -0.068117 -0.011187
7.58732 9.38204 6.19501 -0.002890 0.030235 -0.004972
0.33360 5.20504 2.10163 -0.009108 -0.016803 0.048879
7.58711 0.35709 9.81102 -0.028740 0.049798 -0.036446
0.21624 9.72102 2.94157 0.017953 -0.056694 -0.026518
1.84170 4.35410 1.52185 -0.070534 -0.012868 -0.000771
8.79085 9.37958 8.34966 0.011597 -0.053731 -0.004917
3.09371 5.40375 2.85797 0.002704 -0.033072 -0.022982
6.86812 0.11657 4.86044 0.007794 0.039349 -0.012892
9.18678 4.57708 1.11477 -0.020398 0.119901 -0.073248
3.30509 5.92222 5.34463 -0.038759 0.017259 0.045281
1.07016 3.68472 3.70363 -0.034721 0.011352 0.025363
-----------------------------------------------------------------------------------
total drift: -0.010702 0.014483 0.060978
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -630.0201060108 eV
energy without entropy= -629.9643666996 energy(sigma->0) = -630.00152624
d Force = 0.4857729E-02[-0.622E-03, 0.103E-01] d Energy = 0.4945516E-02-0.878E-04
d Force =-0.2286094E+01[-0.219E+01,-0.238E+01] d Ewald =-0.2286076E+01-0.173E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.2472009E-02 (-0.1349016E+01)
number of electron 379.0000157 magnetization
augmentation part 18.6699032 magnetization
free energy = -0.630017637886E+03 energy without entropy= -0.629961864075E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 2) ---------------------------------------
eigenvalue-minimisations : 4512
total energy-change (2. order) :-0.2620112E-01 (-0.3013844E-01)
number of electron 379.0000157 magnetization
augmentation part 18.6736435 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8616
0.8616
free energy = -0.630043839003E+03 energy without entropy= -0.629988066753E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 3) ---------------------------------------
eigenvalue-minimisations : 4560
total energy-change (2. order) : 0.1753231E-02 (-0.5571254E-03)
number of electron 379.0000157 magnetization
augmentation part 18.6708948 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4186
1.0302 1.8071
free energy = -0.630042085773E+03 energy without entropy= -0.629986316235E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 4) ---------------------------------------
eigenvalue-minimisations : 4496
total energy-change (2. order) : 0.6590461E-03 (-0.4710734E-03)
number of electron 379.0000157 magnetization
augmentation part 18.6688113 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2911
2.0755 0.9108 0.8870
free energy = -0.630041426726E+03 energy without entropy= -0.629985659338E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 5) ---------------------------------------
eigenvalue-minimisations : 4448
total energy-change (2. order) :-0.3721074E-04 (-0.1082352E-03)
number of electron 379.0000157 magnetization
augmentation part 18.6693672 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2898
2.3171 0.8596 0.9913 0.9913
free energy = -0.630041463937E+03 energy without entropy= -0.629985696741E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 6) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) : 0.3049488E-05 (-0.4198981E-04)
number of electron 379.0000157 magnetization
augmentation part 18.6696717 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2759
2.3259 1.0578 1.0578 0.9689 0.9689
free energy = -0.630041460888E+03 energy without entropy= -0.629985693935E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 7) ---------------------------------------
eigenvalue-minimisations : 3432
total energy-change (2. order) : 0.4951984E-05 (-0.3992993E-05)
number of electron 379.0000157 magnetization
augmentation part 18.6696717 magnetization
free energy = -0.630041455936E+03 energy without entropy= -0.629985688837E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.2549 2 -85.2197 3 -86.5019 4 -86.1649 5 -86.4188
6 -86.0742 7 -86.4158 8 -86.2833 9 -86.4996 10 -86.7121
11 -86.8414 12 -86.4208 13 -86.6399 14 -85.8769 15 -86.5795
16 -86.5875 17 -86.3777 18 -86.7231 19 -86.0276 20 -86.5864
21 -85.9468 22 -87.0467 23 -86.7585 24 -86.5997 25 -86.3119
26 -72.8194 27 -72.8155 28 -72.8335 29 -72.7250 30 -72.5721
31 -72.4226 32 -72.7650 33 -72.7897 34 -72.9139 35 -72.7355
36 -72.5777 37 -72.5717 38 -72.5319 39 -72.9229 40 -72.6411
41 -72.7918 42 -72.4459 43 -72.7122 44 -72.6300 45 -72.7304
46 -72.6965 47 -73.0364 48 -72.9469 49 -72.2112 50 -72.8124
51 -72.8465 52 -72.7352 53 -72.7219 54 -72.7480 55 -73.0786
56 -73.0295 57 -49.8855 58 -50.2695 59 -50.0611 60 -50.0144
61 -50.8911 62 -49.9132 63 -50.2515 64 -64.9777 65 -64.9914
66 -64.8575 67 -64.7570 68 -64.7774 69 -65.3398 70 -64.7044
71 -64.9854 72 -30.0756 73 -35.8199 74 -35.9513 75 -35.7002
76 -35.7315 77 -36.1983 78 -35.5743 79 -34.3625 80 -34.5315
81 -34.1024 82 -34.3340 83 -34.1614 84 -34.4029 85 -34.3878
86 -34.3139 87 -34.5537 88 -34.3993 89 -34.3196 90 -33.9959
91 -34.2150 92 -34.2817 93 -35.4695 94 -35.4271
E-fermi : 4.2066 XC(G=0): -9.0414 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2474 2.00000
2 -18.0571 2.00000
3 -17.8486 2.00000
4 -17.7398 2.00000
5 -17.6288 2.00000
6 -17.6176 2.00000
7 -17.5581 2.00000
8 -17.4135 2.00000
9 -17.3233 2.00000
10 -17.2551 2.00000
11 -17.1782 2.00000
12 -17.1317 2.00000
13 -17.0400 2.00000
14 -16.9027 2.00000
15 -16.8730 2.00000
16 -16.8388 2.00000
17 -16.7964 2.00000
18 -16.7442 2.00000
19 -16.6689 2.00000
20 -16.6408 2.00000
21 -16.5721 2.00000
22 -16.5363 2.00000
23 -16.4779 2.00000
24 -16.4171 2.00000
25 -16.3722 2.00000
26 -16.3525 2.00000
27 -16.3363 2.00000
28 -16.3033 2.00000
29 -16.2541 2.00000
30 -16.2356 2.00000
31 -16.0689 2.00000
32 -14.1696 2.00000
33 -13.4724 2.00000
34 -13.4090 2.00000
35 -13.0679 2.00000
36 -13.0117 2.00000
37 -12.8735 2.00000
38 -12.7781 2.00000
39 -12.6103 2.00000
40 -10.1095 2.00000
41 -9.9099 2.00000
42 -9.6840 2.00000
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44 -9.2793 2.00000
45 -9.1615 2.00000
46 -8.5369 2.00000
47 -7.4855 2.00000
48 -7.2269 2.00000
49 -6.9863 2.00000
50 -6.8621 2.00000
51 -6.7496 2.00000
52 -6.6352 2.00000
53 -6.5595 2.00000
54 -6.5333 2.00000
55 -6.3359 2.00000
56 -6.1636 2.00000
57 -6.0992 2.00000
58 -5.9825 2.00000
59 -5.8226 2.00000
60 -5.6360 2.00000
61 -5.4656 2.00000
62 -5.3418 2.00000
63 -5.2534 2.00000
64 -5.0856 2.00000
65 -4.9603 2.00000
66 -4.8427 2.00000
67 -4.8139 2.00000
68 -4.6684 2.00000
69 -4.5642 2.00000
70 -4.5176 2.00000
71 -4.4854 2.00000
72 -4.3527 2.00000
73 -4.3275 2.00000
74 -4.2148 2.00000
75 -4.1810 2.00000
76 -4.0846 2.00000
77 -4.0274 2.00000
78 -3.9895 2.00000
79 -3.9207 2.00000
80 -3.8357 2.00000
81 -3.7878 2.00000
82 -3.7536 2.00000
83 -3.6287 2.00000
84 -3.5971 2.00000
85 -3.5816 2.00000
86 -3.5484 2.00000
87 -3.4036 2.00000
88 -3.3830 2.00000
89 -3.3038 2.00000
90 -3.2762 2.00000
91 -3.2302 2.00000
92 -3.1360 2.00000
93 -3.0415 2.00000
94 -2.9883 2.00000
95 -2.9665 2.00000
96 -2.8345 2.00000
97 -2.8251 2.00000
98 -2.7721 2.00000
99 -2.6926 2.00000
100 -2.6298 2.00000
101 -2.6094 2.00000
102 -2.5725 2.00000
103 -2.4925 2.00000
104 -2.4553 2.00000
105 -2.3562 2.00000
106 -2.2701 2.00000
107 -2.2269 2.00000
108 -2.1471 2.00000
109 -2.1431 2.00000
110 -2.0740 2.00000
111 -2.0112 2.00000
112 -1.9051 2.00000
113 -1.8657 2.00000
114 -1.8251 2.00000
115 -1.7975 2.00000
116 -1.7377 2.00000
117 -1.7008 2.00000
118 -1.6215 2.00000
119 -1.6109 2.00000
120 -1.5485 2.00000
121 -1.5146 2.00000
122 -1.4524 2.00000
123 -1.4004 2.00000
124 -1.3161 2.00000
125 -1.3047 2.00000
126 -1.2863 2.00000
127 -1.2451 2.00000
128 -1.1822 2.00000
129 -1.1301 2.00000
130 -1.0938 2.00000
131 -1.0113 2.00000
132 -0.9891 2.00000
133 -0.9370 2.00000
134 -0.9271 2.00000
135 -0.8904 2.00000
136 -0.8342 2.00000
137 -0.8266 2.00000
138 -0.7843 2.00000
139 -0.7141 2.00000
140 -0.6800 2.00000
141 -0.6526 2.00000
142 -0.5958 2.00000
143 -0.5624 2.00000
144 -0.5115 2.00000
145 -0.4924 2.00000
146 -0.4775 2.00000
147 -0.4344 2.00000
148 -0.4310 2.00000
149 -0.3632 2.00000
150 -0.3361 2.00000
151 -0.2934 2.00000
152 -0.2412 2.00000
153 -0.2166 2.00000
154 -0.1372 2.00000
155 -0.1123 2.00000
156 -0.0781 2.00000
157 -0.0128 2.00000
158 0.0368 2.00000
159 0.0479 2.00000
160 0.0937 2.00000
161 0.1718 2.00000
162 0.1928 2.00000
163 0.2372 2.00000
164 0.2909 2.00000
165 0.3560 2.00000
166 0.3645 2.00000
167 0.4198 2.00000
168 0.4435 2.00000
169 0.4811 2.00000
170 0.5184 2.00000
171 0.5710 2.00000
172 0.6494 2.00000
173 0.6819 2.00000
174 0.7957 2.00000
175 0.8535 2.00000
176 0.9613 2.00000
177 1.0604 2.00000
178 1.1306 2.00000
179 1.1992 2.00000
180 1.3394 2.00000
181 1.5023 2.00000
182 1.5395 2.00000
183 1.7100 2.00000
184 1.7846 2.00000
185 1.8429 2.00000
186 2.2543 2.00000
187 2.5534 2.00000
188 3.0226 2.00000
189 3.2083 2.00000
190 4.2088 0.98140
191 5.6158 -0.00000
192 5.8185 -0.00000
193 6.4283 -0.00000
194 6.6632 -0.00000
195 6.9009 -0.00000
196 6.9333 -0.00000
197 7.0729 -0.00000
198 7.2577 -0.00000
199 7.4471 -0.00000
200 7.7426 -0.00000
201 7.8673 -0.00000
202 8.0223 -0.00000
203 8.1510 -0.00000
204 8.1771 -0.00000
205 8.2313 -0.00000
206 8.3167 -0.00000
207 8.3388 -0.00000
208 8.3780 -0.00000
209 8.4798 -0.00000
210 8.6062 -0.00000
211 8.6851 -0.00000
212 8.7240 -0.00000
213 8.8114 -0.00000
214 8.8936 -0.00000
215 8.9493 -0.00000
216 8.9853 -0.00000
217 9.0451 -0.00000
218 9.1438 -0.00000
219 9.1796 -0.00000
220 9.2972 -0.00000
221 9.3374 -0.00000
222 9.4118 -0.00000
223 9.4478 -0.00000
224 9.5119 -0.00000
225 9.5547 0.00000
226 9.6131 0.00000
227 9.6787 0.00000
228 9.7429 0.00000
229 9.8182 0.00000
230 9.8821 0.00000
231 9.9126 0.00000
232 9.9768 0.00000
233 10.1257 0.00000
234 10.1403 0.00000
235 10.2105 0.00000
236 10.2750 0.00000
237 10.3328 0.00000
238 10.4305 0.00000
239 10.5213 0.00000
240 10.6050 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2377 2.00000
2 -18.0446 2.00000
3 -17.9107 2.00000
4 -17.7305 2.00000
5 -17.6351 2.00000
6 -17.5985 2.00000
7 -17.5290 2.00000
8 -17.3852 2.00000
9 -17.3256 2.00000
10 -17.2955 2.00000
11 -17.2048 2.00000
12 -17.1011 2.00000
13 -17.0211 2.00000
14 -16.9314 2.00000
15 -16.8692 2.00000
16 -16.8401 2.00000
17 -16.7970 2.00000
18 -16.7404 2.00000
19 -16.6635 2.00000
20 -16.6056 2.00000
21 -16.5820 2.00000
22 -16.5487 2.00000
23 -16.4976 2.00000
24 -16.4391 2.00000
25 -16.3662 2.00000
26 -16.3482 2.00000
27 -16.3133 2.00000
28 -16.2976 2.00000
29 -16.2553 2.00000
30 -16.2423 2.00000
31 -16.0705 2.00000
32 -14.1678 2.00000
33 -13.4729 2.00000
34 -13.4088 2.00000
35 -13.0701 2.00000
36 -13.0140 2.00000
37 -12.8747 2.00000
38 -12.7761 2.00000
39 -12.6096 2.00000
40 -10.1109 2.00000
41 -9.9154 2.00000
42 -9.6791 2.00000
43 -9.4763 2.00000
44 -9.2678 2.00000
45 -9.1799 2.00000
46 -8.5290 2.00000
47 -7.4278 2.00000
48 -7.2111 2.00000
49 -7.0246 2.00000
50 -6.8916 2.00000
51 -6.7316 2.00000
52 -6.6597 2.00000
53 -6.5595 2.00000
54 -6.4640 2.00000
55 -6.3327 2.00000
56 -6.2565 2.00000
57 -6.0989 2.00000
58 -5.9423 2.00000
59 -5.9117 2.00000
60 -5.6321 2.00000
61 -5.4295 2.00000
62 -5.3751 2.00000
63 -5.2397 2.00000
64 -5.0927 2.00000
65 -4.9649 2.00000
66 -4.9156 2.00000
67 -4.8157 2.00000
68 -4.6946 2.00000
69 -4.5828 2.00000
70 -4.4400 2.00000
71 -4.4066 2.00000
72 -4.3675 2.00000
73 -4.2996 2.00000
74 -4.1862 2.00000
75 -4.1252 2.00000
76 -4.0861 2.00000
77 -4.0325 2.00000
78 -3.9971 2.00000
79 -3.9319 2.00000
80 -3.7980 2.00000
81 -3.7840 2.00000
82 -3.7390 2.00000
83 -3.6604 2.00000
84 -3.6075 2.00000
85 -3.5604 2.00000
86 -3.4972 2.00000
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88 -3.4030 2.00000
89 -3.3031 2.00000
90 -3.2666 2.00000
91 -3.2315 2.00000
92 -3.1960 2.00000
93 -3.0297 2.00000
94 -3.0052 2.00000
95 -2.9622 2.00000
96 -2.9231 2.00000
97 -2.8780 2.00000
98 -2.7132 2.00000
99 -2.6671 2.00000
100 -2.5950 2.00000
101 -2.5500 2.00000
102 -2.5241 2.00000
103 -2.5011 2.00000
104 -2.4535 2.00000
105 -2.3104 2.00000
106 -2.2801 2.00000
107 -2.2143 2.00000
108 -2.1738 2.00000
109 -2.1505 2.00000
110 -2.0505 2.00000
111 -1.9624 2.00000
112 -1.8792 2.00000
113 -1.8633 2.00000
114 -1.8461 2.00000
115 -1.8198 2.00000
116 -1.7918 2.00000
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120 -1.5530 2.00000
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122 -1.4416 2.00000
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124 -1.3526 2.00000
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128 -1.1705 2.00000
129 -1.1014 2.00000
130 -1.0888 2.00000
131 -1.0729 2.00000
132 -0.9999 2.00000
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138 -0.7523 2.00000
139 -0.6880 2.00000
140 -0.6763 2.00000
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223 9.4773 -0.00000
224 9.5133 -0.00000
225 9.5392 0.00000
226 9.6572 0.00000
227 9.7027 0.00000
228 9.7446 0.00000
229 9.8310 0.00000
230 9.8519 0.00000
231 9.9986 0.00000
232 10.0211 0.00000
233 10.0575 0.00000
234 10.1732 0.00000
235 10.2088 0.00000
236 10.2279 0.00000
237 10.3217 0.00000
238 10.3849 0.00000
239 10.4520 0.00000
240 10.4720 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.745 26.154 0.002 0.017 -0.002 0.005 0.033 -0.004
26.154 36.498 0.003 0.024 -0.003 0.006 0.046 -0.006
0.002 0.003 4.223 0.001 0.001 7.873 0.001 0.001
0.017 0.024 0.001 4.216 -0.001 0.001 7.859 -0.003
-0.002 -0.003 0.001 -0.001 4.219 0.001 -0.003 7.865
0.005 0.006 7.873 0.001 0.001 14.686 0.002 0.002
0.033 0.046 0.001 7.859 -0.003 0.002 14.661 -0.005
-0.004 -0.006 0.001 -0.003 7.865 0.002 -0.005 14.672
total augmentation occupancy for first ion, spin component: 1
9.573 -4.842 0.426 2.271 -1.353 -0.184 -0.844 0.551
-4.842 2.756 -0.310 -1.676 0.919 0.127 0.549 -0.349
0.426 -0.310 4.092 1.536 1.419 -1.283 -0.577 -0.549
2.271 -1.676 1.536 4.607 -0.570 -0.580 -1.299 0.206
-1.353 0.919 1.419 -0.570 4.430 -0.550 0.209 -1.357
-0.184 0.127 -1.283 -0.580 -0.550 0.424 0.208 0.205
-0.844 0.549 -0.577 -1.299 0.209 0.208 0.402 -0.068
0.551 -0.349 -0.549 0.206 -1.357 0.205 -0.068 0.440
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4437.34856 -3954.79423 -3453.02122 529.36709 -257.16357 190.32858
Hartree 2449.13924 2690.27110 3019.56594 88.22394 -202.43072 59.17244
E(xc) -1642.78195 -1642.17255 -1642.58258 0.57431 -0.19297 0.66298
Local -3292.06044 -3945.45778 -4782.92312 -573.45848 460.01878 -229.07685
n-local -106.32369 -101.90000 -95.39893 14.55093 1.47473 -4.19492
augment 91.29323 89.04808 86.51780 -3.67256 -0.82573 -0.51461
Kinetic 6464.90211 6396.81907 6394.82262 -67.00365 -5.77999 -23.79699
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.1976029 9.1913579 4.3581885 -11.4184152 -4.8994839 -7.4193721
in kB 6.4125507 14.0413588 6.6578725 -17.4435666 -7.4847930 -11.3343497
external PRESSURE = 9.0372607 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.198E+02 -.179E+01 0.506E+02 0.196E+02 0.122E+01 -.555E+02 0.197E+00 0.562E+00 0.490E+01 0.699E-03 -.315E-02 0.271E-04
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-----------------------------------------------------------------------------------------------
0.326E+02 -.107E+03 -.309E+02 0.782E-12 -.110E-12 -.334E-12 -.326E+02 0.107E+03 0.309E+02 0.777E-02 0.112E-01 0.693E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.47482 6.31519 8.56954 -0.025408 -0.015190 -0.052861
7.82158 5.64838 8.01274 -0.083348 -0.052429 -0.185241
3.82046 4.40399 -0.05839 0.207375 -0.021971 0.009791
2.02714 8.13437 2.43781 0.001935 0.004812 -0.047626
6.79910 8.35521 0.35327 0.007596 0.078426 0.023402
6.06979 5.53466 6.52900 -0.189545 -0.049830 -0.054690
2.23079 1.29156 5.14866 0.043491 0.033225 0.039322
5.40071 4.61996 2.63355 0.083540 0.007827 0.042092
5.38269 1.04762 9.45349 -0.029050 0.065492 0.000653
0.19549 4.87871 5.48029 -0.009103 -0.047284 0.010116
4.46344 0.08365 6.89202 -0.044887 0.030966 0.023547
2.16029 2.58249 9.93538 -0.023292 -0.024245 0.031690
9.87081 1.28236 9.01114 -0.053395 0.053932 0.063071
8.69656 8.77275 4.21751 -0.034625 -0.053132 -0.018937
5.87345 1.69069 2.20643 0.019006 -0.035589 -0.060444
9.87314 6.92347 0.56063 -0.034104 0.055811 -0.019515
8.76618 3.60308 7.58362 0.031744 -0.002625 0.005628
6.16144 2.56591 7.06498 -0.008250 0.048154 0.002431
1.21365 2.03995 2.42600 -0.011503 -0.062833 -0.112340
5.79277 8.21003 5.33303 0.039052 -0.035148 -0.023515
0.23912 9.66320 6.57660 -0.009110 0.027368 0.004409
4.90499 9.02339 2.63709 0.004292 0.046099 -0.025744
0.20127 7.01314 7.68901 0.004893 -0.004062 0.005596
8.42589 5.78131 3.15698 -0.035593 -0.020266 -0.023899
9.12643 1.18412 1.85773 0.007582 -0.040195 -0.054552
5.70601 7.43956 9.70577 0.012425 -0.085988 -0.079281
4.09282 5.52557 8.96441 0.061183 0.055402 0.100467
5.06664 4.53703 1.00405 -0.033696 0.059441 0.023789
2.00972 1.08568 3.53542 0.045851 -0.026316 0.016269
2.14108 1.64151 1.11500 0.025758 -0.051261 -0.053207
3.65490 2.92244 9.30445 0.042465 0.010552 0.014702
5.48677 3.96908 6.58205 -0.010067 -0.030548 -0.010600
6.17086 8.33351 1.87805 -0.054674 -0.056156 -0.008764
6.15664 6.62010 5.29348 0.006018 -0.052648 0.013305
4.18684 0.39891 8.47797 0.081782 -0.000862 0.018803
5.03967 1.53690 0.80706 -0.064645 0.026470 -0.109361
8.48696 7.38002 3.42094 0.055169 0.096821 0.023392
6.09132 2.33104 8.67539 0.016925 -0.019615 0.017308
5.49215 1.26393 6.35355 0.049130 0.017294 0.006605
0.29305 6.40372 9.23364 0.097814 0.022724 -0.034686
1.28157 1.75287 8.83922 -0.082749 -0.095270 0.017978
8.71485 7.01608 7.48061 0.028133 0.049793 0.079346
1.01888 7.79857 1.15329 -0.063483 0.021659 0.012579
7.73797 2.66375 6.66824 -0.018933 -0.065070 0.052145
9.10524 2.74845 8.95160 -0.057200 -0.052659 -0.055094
6.90776 5.26169 2.82012 0.003932 0.001480 -0.011583
4.67917 8.38191 4.13112 0.030514 -0.050942 -0.010741
5.08681 8.71461 6.75034 0.007046 -0.065047 -0.025653
9.89709 8.66383 5.34790 0.007324 -0.006612 -0.029100
3.49140 8.77321 1.83346 -0.067364 0.024576 -0.005187
5.43290 0.35931 3.02735 0.008809 -0.030176 -0.007248
0.79224 6.03933 6.48757 -0.067789 -0.006866 0.009284
10.03697 3.65329 6.54176 0.033739 0.024437 0.118407
9.01539 5.11220 4.55874 -0.034304 0.034387 0.031154
3.02243 2.74901 5.34447 0.011460 0.012384 -0.069397
9.56049 0.63798 0.34019 0.111825 0.001994 -0.000947
6.69279 9.93296 9.58124 0.000457 -0.021505 -0.026863
9.36932 -0.04529 3.17203 0.032596 -0.007753 -0.014297
2.05230 4.33348 0.45612 -0.037573 -0.118046 -0.072099
9.15814 0.09010 7.79157 -0.005289 0.048517 0.082213
4.00353 5.52519 3.47795 0.014477 -0.030761 0.066447
7.22955 9.28899 5.16079 -0.035553 0.053679 0.005889
9.51746 5.46444 1.67914 -0.046051 -0.002481 0.077656
8.50336 7.97652 0.34490 0.005446 0.040799 0.088606
3.18828 0.03350 5.77820 -0.084533 -0.037181 0.024526
1.42449 4.37991 4.42895 -0.017216 0.079322 0.033848
1.09025 8.50819 7.57280 -0.125122 -0.011820 -0.052148
5.34275 2.99586 3.14867 0.054194 -0.015743 0.066815
7.56788 1.91437 1.78126 -0.004167 0.015508 0.022116
0.76583 1.03171 5.95034 0.041914 -0.077320 0.025358
3.75487 5.11642 4.89006 0.034766 0.157617 0.027745
2.74182 4.02989 4.93205 -0.006808 0.031843 0.008053
8.92746 8.90890 0.20714 0.035318 0.055388 -0.038054
3.26665 9.37399 5.16962 -0.017182 0.012697 -0.039987
2.06845 8.33856 7.32381 -0.014178 -0.027419 0.130410
5.02836 2.79935 4.09806 -0.020848 -0.063717 0.059440
7.57577 2.66928 1.08024 0.040477 0.002153 -0.040920
0.11815 1.81379 6.07868 0.046529 0.006670 0.063304
6.81403 9.55428 8.55312 0.047277 0.032392 0.019246
9.61163 0.63244 4.02025 -0.001973 0.070568 -0.044141
1.45789 5.08078 10.08524 0.077299 -0.049146 -0.053753
8.30395 0.60505 7.34047 0.045436 0.045511 -0.022616
4.20328 6.59585 3.46918 0.052298 -0.034434 -0.000539
7.58595 9.37907 6.19322 -0.003150 0.035263 0.031157
0.33935 5.20533 2.09934 -0.026798 -0.008542 0.053228
7.58459 0.35706 9.81150 -0.010895 0.051243 -0.039967
0.21853 9.71573 2.93425 -0.007835 -0.050098 -0.013883
1.85294 4.34738 1.53283 -0.071921 -0.006305 0.005365
8.78618 9.38469 8.34502 0.010693 -0.027391 0.003239
3.09626 5.39399 2.85446 -0.010220 -0.038582 -0.038205
6.87133 0.11627 4.85774 0.014424 0.046570 -0.009537
9.19310 4.57631 1.11503 -0.028029 0.107085 -0.073631
3.30052 5.92777 5.33210 -0.003854 -0.034813 0.013603
1.07163 3.68703 3.70721 -0.016093 0.019541 0.045300
-----------------------------------------------------------------------------------
total drift: -0.000841 0.022803 0.048180
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -630.0414559357 eV
energy without entropy= -629.9856888374 energy(sigma->0) = -630.02286690
d Force = 0.2113800E-01[ 0.126E-01, 0.297E-01] d Energy = 0.2134992E-01-0.212E-03
d Force =-0.5774735E+01[-0.568E+01,-0.587E+01] d Ewald =-0.5774672E+01-0.625E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.021350 1 .order -0.021138 -0.029681 -0.012595
(g-gl).g = 0.568E-01 g.g = 0.623E-01 gl.gl = 0.898E-01
g(Force) = 0.623E-01 g(Stress)= 0.000E+00 ortho =-0.217E-02
gamma = 0.63271
trial = 0.48696
opt step = 0.80657 (harmonic = 0.84596) maximal distance =0.03881548
next E = -630.045649 (d E = -0.02554)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 1) ---------------------------------------
eigenvalue-minimisations : 3856
total energy-change (2. order) : 0.5680400E-02 (-0.5816451E+00)
number of electron 379.0000124 magnetization
augmentation part 18.6702702 magnetization
free energy = -0.630035780487E+03 energy without entropy= -0.629979991808E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 2) ---------------------------------------
eigenvalue-minimisations : 4504
total energy-change (2. order) :-0.1129359E-01 (-0.1297909E-01)
number of electron 379.0000124 magnetization
augmentation part 18.6722817 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8657
0.8657
free energy = -0.630047074082E+03 energy without entropy= -0.629991286545E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 3) ---------------------------------------
eigenvalue-minimisations : 4560
total energy-change (2. order) : 0.7480595E-03 (-0.2418319E-03)
number of electron 379.0000124 magnetization
augmentation part 18.6707944 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4188
1.0308 1.8068
free energy = -0.630046326022E+03 energy without entropy= -0.629990540206E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 4) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.2818541E-03 (-0.2006023E-03)
number of electron 379.0000124 magnetization
augmentation part 18.6696932 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2926
2.0811 0.9151 0.8816
free energy = -0.630046044168E+03 energy without entropy= -0.629990259715E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 5) ---------------------------------------
eigenvalue-minimisations : 4448
total energy-change (2. order) :-0.1722623E-04 (-0.4663704E-04)
number of electron 379.0000124 magnetization
augmentation part 18.6699898 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2887
2.3184 0.8602 0.9882 0.9882
free energy = -0.630046061395E+03 energy without entropy= -0.629990277081E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 6) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) : 0.1696455E-05 (-0.1793546E-04)
number of electron 379.0000124 magnetization
augmentation part 18.6701694 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2770
2.3272 1.0618 1.0618 0.9671 0.9671
free energy = -0.630046059698E+03 energy without entropy= -0.629990275536E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 7) ---------------------------------------
eigenvalue-minimisations : 2600
total energy-change (2. order) : 0.2224646E-05 (-0.1625582E-05)
number of electron 379.0000124 magnetization
augmentation part 18.6701694 magnetization
free energy = -0.630046057473E+03 energy without entropy= -0.629990273229E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.2482 2 -85.2391 3 -86.4979 4 -86.1681 5 -86.4059
6 -86.0713 7 -86.4068 8 -86.2749 9 -86.4998 10 -86.7153
11 -86.8492 12 -86.4183 13 -86.6418 14 -85.8867 15 -86.5611
16 -86.5830 17 -86.3847 18 -86.7193 19 -86.0220 20 -86.5837
21 -85.9593 22 -87.0467 23 -86.7677 24 -86.5914 25 -86.3103
26 -72.8101 27 -72.8184 28 -72.8331 29 -72.7315 30 -72.5639
31 -72.4238 32 -72.7616 33 -72.7904 34 -72.9011 35 -72.7359
36 -72.5649 37 -72.5710 38 -72.5453 39 -72.9241 40 -72.6420
41 -72.7883 42 -72.4679 43 -72.7207 44 -72.6335 45 -72.7379
46 -72.6911 47 -73.0508 48 -72.9471 49 -72.2257 50 -72.8031
51 -72.8366 52 -72.7414 53 -72.7238 54 -72.7447 55 -73.0650
56 -73.0244 57 -49.8805 58 -50.2705 59 -50.0651 60 -50.0212
61 -50.8978 62 -49.9215 63 -50.2480 64 -64.9724 65 -64.9856
66 -64.8594 67 -64.7633 68 -64.7664 69 -65.3311 70 -64.7016
71 -65.0101 72 -30.0754 73 -35.8144 74 -35.9211 75 -35.6902
76 -35.7039 77 -36.1980 78 -35.5823 79 -34.3513 80 -34.5308
81 -34.1164 82 -34.3495 83 -34.1762 84 -34.4166 85 -34.3843
86 -34.3102 87 -34.5506 88 -34.4034 89 -34.3252 90 -34.0142
91 -34.2200 92 -34.2806 93 -35.4679 94 -35.4226
E-fermi : 4.2113 XC(G=0): -9.0411 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2518 2.00000
2 -18.0634 2.00000
3 -17.8502 2.00000
4 -17.7429 2.00000
5 -17.6318 2.00000
6 -17.6099 2.00000
7 -17.5559 2.00000
8 -17.4133 2.00000
9 -17.3244 2.00000
10 -17.2543 2.00000
11 -17.1786 2.00000
12 -17.1281 2.00000
13 -17.0346 2.00000
14 -16.9042 2.00000
15 -16.8784 2.00000
16 -16.8397 2.00000
17 -16.8000 2.00000
18 -16.7520 2.00000
19 -16.6689 2.00000
20 -16.6426 2.00000
21 -16.5700 2.00000
22 -16.5363 2.00000
23 -16.4810 2.00000
24 -16.4172 2.00000
25 -16.3774 2.00000
26 -16.3541 2.00000
27 -16.3338 2.00000
28 -16.3053 2.00000
29 -16.2591 2.00000
30 -16.2393 2.00000
31 -16.0841 2.00000
32 -14.1748 2.00000
33 -13.4608 2.00000
34 -13.4002 2.00000
35 -13.0613 2.00000
36 -13.0098 2.00000
37 -12.8694 2.00000
38 -12.7656 2.00000
39 -12.6049 2.00000
40 -10.1086 2.00000
41 -9.9124 2.00000
42 -9.6850 2.00000
43 -9.4800 2.00000
44 -9.2811 2.00000
45 -9.1628 2.00000
46 -8.5492 2.00000
47 -7.4833 2.00000
48 -7.2272 2.00000
49 -6.9824 2.00000
50 -6.8631 2.00000
51 -6.7455 2.00000
52 -6.6382 2.00000
53 -6.5601 2.00000
54 -6.5299 2.00000
55 -6.3357 2.00000
56 -6.1622 2.00000
57 -6.0964 2.00000
58 -5.9780 2.00000
59 -5.8248 2.00000
60 -5.6366 2.00000
61 -5.4657 2.00000
62 -5.3419 2.00000
63 -5.2549 2.00000
64 -5.0857 2.00000
65 -4.9611 2.00000
66 -4.8459 2.00000
67 -4.8122 2.00000
68 -4.6660 2.00000
69 -4.5644 2.00000
70 -4.5168 2.00000
71 -4.4887 2.00000
72 -4.3492 2.00000
73 -4.3280 2.00000
74 -4.2126 2.00000
75 -4.1784 2.00000
76 -4.0848 2.00000
77 -4.0246 2.00000
78 -3.9872 2.00000
79 -3.9214 2.00000
80 -3.8334 2.00000
81 -3.7875 2.00000
82 -3.7528 2.00000
83 -3.6302 2.00000
84 -3.5938 2.00000
85 -3.5802 2.00000
86 -3.5475 2.00000
87 -3.4047 2.00000
88 -3.3833 2.00000
89 -3.3028 2.00000
90 -3.2749 2.00000
91 -3.2317 2.00000
92 -3.1367 2.00000
93 -3.0410 2.00000
94 -2.9869 2.00000
95 -2.9729 2.00000
96 -2.8386 2.00000
97 -2.8284 2.00000
98 -2.7727 2.00000
99 -2.6968 2.00000
100 -2.6325 2.00000
101 -2.6092 2.00000
102 -2.5724 2.00000
103 -2.4951 2.00000
104 -2.4553 2.00000
105 -2.3579 2.00000
106 -2.2681 2.00000
107 -2.2286 2.00000
108 -2.1506 2.00000
109 -2.1435 2.00000
110 -2.0739 2.00000
111 -2.0121 2.00000
112 -1.9073 2.00000
113 -1.8667 2.00000
114 -1.8289 2.00000
115 -1.7985 2.00000
116 -1.7383 2.00000
117 -1.7016 2.00000
118 -1.6220 2.00000
119 -1.6125 2.00000
120 -1.5467 2.00000
121 -1.5177 2.00000
122 -1.4538 2.00000
123 -1.4006 2.00000
124 -1.3185 2.00000
125 -1.3009 2.00000
126 -1.2897 2.00000
127 -1.2460 2.00000
128 -1.1802 2.00000
129 -1.1276 2.00000
130 -1.0933 2.00000
131 -1.0133 2.00000
132 -0.9911 2.00000
133 -0.9372 2.00000
134 -0.9295 2.00000
135 -0.8906 2.00000
136 -0.8348 2.00000
137 -0.8259 2.00000
138 -0.7856 2.00000
139 -0.7141 2.00000
140 -0.6843 2.00000
141 -0.6522 2.00000
142 -0.5996 2.00000
143 -0.5644 2.00000
144 -0.5098 2.00000
145 -0.4921 2.00000
146 -0.4775 2.00000
147 -0.4363 2.00000
148 -0.4315 2.00000
149 -0.3649 2.00000
150 -0.3356 2.00000
151 -0.2959 2.00000
152 -0.2430 2.00000
153 -0.2176 2.00000
154 -0.1360 2.00000
155 -0.1133 2.00000
156 -0.0810 2.00000
157 -0.0192 2.00000
158 0.0371 2.00000
159 0.0470 2.00000
160 0.0955 2.00000
161 0.1697 2.00000
162 0.1950 2.00000
163 0.2365 2.00000
164 0.2881 2.00000
165 0.3536 2.00000
166 0.3645 2.00000
167 0.4183 2.00000
168 0.4439 2.00000
169 0.4790 2.00000
170 0.5123 2.00000
171 0.5692 2.00000
172 0.6477 2.00000
173 0.6804 2.00000
174 0.8009 2.00000
175 0.8589 2.00000
176 0.9612 2.00000
177 1.0613 2.00000
178 1.1287 2.00000
179 1.1981 2.00000
180 1.3409 2.00000
181 1.5068 2.00000
182 1.5406 2.00000
183 1.7105 2.00000
184 1.7930 2.00000
185 1.8448 2.00000
186 2.2435 2.00000
187 2.5312 2.00000
188 2.9966 2.00000
189 3.2267 2.00000
190 4.2133 0.98378
191 5.6063 -0.00000
192 5.8120 -0.00000
193 6.4314 -0.00000
194 6.6658 -0.00000
195 6.9047 -0.00000
196 6.9349 -0.00000
197 7.0904 -0.00000
198 7.2647 -0.00000
199 7.4477 -0.00000
200 7.7461 -0.00000
201 7.8676 -0.00000
202 8.0198 -0.00000
203 8.1502 -0.00000
204 8.1769 -0.00000
205 8.2324 -0.00000
206 8.3184 -0.00000
207 8.3390 -0.00000
208 8.3746 -0.00000
209 8.4705 -0.00000
210 8.6050 -0.00000
211 8.6834 -0.00000
212 8.7189 -0.00000
213 8.8092 -0.00000
214 8.8975 -0.00000
215 8.9469 -0.00000
216 8.9847 -0.00000
217 9.0413 -0.00000
218 9.1433 -0.00000
219 9.1799 -0.00000
220 9.2988 -0.00000
221 9.3275 -0.00000
222 9.4188 -0.00000
223 9.4482 -0.00000
224 9.5069 -0.00000
225 9.5566 0.00000
226 9.6089 0.00000
227 9.6840 0.00000
228 9.7422 0.00000
229 9.8128 0.00000
230 9.8820 0.00000
231 9.9055 0.00000
232 9.9714 0.00000
233 10.1313 0.00000
234 10.1383 0.00000
235 10.2142 0.00000
236 10.2799 0.00000
237 10.3302 0.00000
238 10.4310 0.00000
239 10.5175 0.00000
240 10.5839 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2423 2.00000
2 -18.0510 2.00000
3 -17.9128 2.00000
4 -17.7326 2.00000
5 -17.6359 2.00000
6 -17.5903 2.00000
7 -17.5296 2.00000
8 -17.3852 2.00000
9 -17.3249 2.00000
10 -17.2963 2.00000
11 -17.2038 2.00000
12 -17.0995 2.00000
13 -17.0155 2.00000
14 -16.9335 2.00000
15 -16.8726 2.00000
16 -16.8416 2.00000
17 -16.8009 2.00000
18 -16.7492 2.00000
19 -16.6616 2.00000
20 -16.6078 2.00000
21 -16.5830 2.00000
22 -16.5500 2.00000
23 -16.4964 2.00000
24 -16.4403 2.00000
25 -16.3700 2.00000
26 -16.3476 2.00000
27 -16.3140 2.00000
28 -16.2990 2.00000
29 -16.2604 2.00000
30 -16.2462 2.00000
31 -16.0859 2.00000
32 -14.1730 2.00000
33 -13.4613 2.00000
34 -13.4000 2.00000
35 -13.0635 2.00000
36 -13.0120 2.00000
37 -12.8705 2.00000
38 -12.7637 2.00000
39 -12.6041 2.00000
40 -10.1101 2.00000
41 -9.9178 2.00000
42 -9.6807 2.00000
43 -9.4767 2.00000
44 -9.2684 2.00000
45 -9.1818 2.00000
46 -8.5418 2.00000
47 -7.4257 2.00000
48 -7.2111 2.00000
49 -7.0207 2.00000
50 -6.8926 2.00000
51 -6.7322 2.00000
52 -6.6576 2.00000
53 -6.5552 2.00000
54 -6.4643 2.00000
55 -6.3322 2.00000
56 -6.2578 2.00000
57 -6.0949 2.00000
58 -5.9441 2.00000
59 -5.9079 2.00000
60 -5.6300 2.00000
61 -5.4319 2.00000
62 -5.3769 2.00000
63 -5.2405 2.00000
64 -5.0934 2.00000
65 -4.9671 2.00000
66 -4.9165 2.00000
67 -4.8159 2.00000
68 -4.6941 2.00000
69 -4.5793 2.00000
70 -4.4392 2.00000
71 -4.4069 2.00000
72 -4.3637 2.00000
73 -4.2998 2.00000
74 -4.1866 2.00000
75 -4.1261 2.00000
76 -4.0858 2.00000
77 -4.0302 2.00000
78 -3.9955 2.00000
79 -3.9293 2.00000
80 -3.7964 2.00000
81 -3.7810 2.00000
82 -3.7390 2.00000
83 -3.6595 2.00000
84 -3.6096 2.00000
85 -3.5591 2.00000
86 -3.4931 2.00000
87 -3.4670 2.00000
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153 -0.1972 2.00000
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233 10.0583 0.00000
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239 10.4508 0.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.743 26.153 0.002 0.017 -0.002 0.004 0.033 -0.004
26.153 36.496 0.003 0.024 -0.003 0.006 0.046 -0.006
0.002 0.003 4.223 0.001 0.001 7.872 0.001 0.001
0.017 0.024 0.001 4.216 -0.002 0.001 7.859 -0.003
-0.002 -0.003 0.001 -0.002 4.219 0.001 -0.003 7.864
0.004 0.006 7.872 0.001 0.001 14.685 0.002 0.003
0.033 0.046 0.001 7.859 -0.003 0.002 14.660 -0.005
-0.004 -0.006 0.001 -0.003 7.864 0.003 -0.005 14.670
total augmentation occupancy for first ion, spin component: 1
9.542 -4.823 0.426 2.221 -1.372 -0.183 -0.825 0.558
-4.823 2.743 -0.311 -1.639 0.934 0.126 0.537 -0.354
0.426 -0.311 4.090 1.523 1.392 -1.282 -0.573 -0.541
2.221 -1.639 1.523 4.566 -0.579 -0.576 -1.285 0.211
-1.372 0.934 1.392 -0.579 4.439 -0.541 0.215 -1.357
-0.183 0.126 -1.282 -0.576 -0.541 0.423 0.206 0.202
-0.825 0.537 -0.573 -1.285 0.215 0.206 0.397 -0.071
0.558 -0.354 -0.541 0.211 -1.357 0.202 -0.071 0.440
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4443.81957 -3950.53626 -3447.11889 532.11460 -254.44848 190.94614
Hartree 2444.32924 2693.54428 3024.61589 90.17282 -201.47826 59.25162
E(xc) -1642.79484 -1642.19616 -1642.61822 0.57794 -0.18811 0.65353
Local -3280.86008 -3952.84615 -4794.04120 -578.10235 456.50259 -229.65064
n-local -106.42896 -101.88284 -95.22582 14.53586 1.54828 -4.06006
augment 91.30930 89.05684 86.53462 -3.66985 -0.84322 -0.51566
Kinetic 6464.89120 6396.85960 6395.11140 -67.16364 -6.13105 -23.75313
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.0039544 9.3769759 4.6354351 -11.5346231 -5.0382531 -7.1281994
in kB 6.1167197 14.3249218 7.0814137 -17.6210940 -7.6967865 -10.8895340
external PRESSURE = 9.1743517 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.380E+02 0.193E+02 0.128E+02 0.425E+02 -.211E+02 -.138E+02 -.460E+01 0.184E+01 0.101E+01 0.764E-05 -.312E-03 0.405E-03
0.147E+02 -.135E+02 -.417E+02 -.157E+02 0.136E+02 0.470E+02 0.937E+00 -.978E-01 -.529E+01 0.122E-03 0.460E-03 -.715E-04
0.124E+02 0.348E+02 -.179E+02 -.143E+02 -.392E+02 0.206E+02 0.193E+01 0.441E+01 -.272E+01 0.138E-03 -.266E-03 -.355E-03
0.462E+02 -.818E+01 0.346E+02 -.506E+02 0.757E+01 -.375E+02 0.440E+01 0.572E+00 0.291E+01 -.103E-03 0.166E-03 -.117E-03
-.498E+01 -.477E+02 0.147E+02 0.317E+01 0.527E+02 -.162E+02 0.184E+01 -.503E+01 0.152E+01 0.229E-03 -.256E-03 0.456E-03
0.115E+02 0.386E+02 0.217E+02 -.130E+02 -.428E+02 -.246E+02 0.153E+01 0.433E+01 0.276E+01 0.149E-03 0.537E-03 -.274E-03
0.348E+02 -.608E+02 -.383E+02 -.378E+02 0.662E+02 0.413E+02 0.296E+01 -.547E+01 -.303E+01 -.418E-03 0.740E-04 0.379E-03
0.290E+02 0.267E+02 0.511E+02 -.309E+02 -.301E+02 -.549E+02 0.193E+01 0.343E+01 0.394E+01 0.187E-03 0.367E-03 0.196E-03
-----------------------------------------------------------------------------------------------
0.316E+02 -.107E+03 -.323E+02 0.181E-12 -.231E-12 -.497E-13 -.316E+02 0.107E+03 0.323E+02 0.490E-02 0.733E-02 0.423E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.48467 6.30922 8.57460 -0.031932 0.038086 -0.060084
7.81365 5.65085 7.99870 -0.081710 -0.052074 -0.188218
3.82494 4.40189 -0.05962 0.165499 -0.067547 0.128912
2.02567 8.13037 2.43273 0.050295 0.024625 -0.040007
6.79715 8.35418 0.35504 0.075910 0.134346 0.001728
6.05440 5.53652 6.52032 -0.197826 -0.037877 -0.037826
2.23118 1.29218 5.14745 0.067658 0.091787 0.105827
5.40323 4.61867 2.63168 0.105192 -0.032191 0.085983
5.38234 1.04725 9.45232 -0.046335 0.061220 0.104137
0.19448 4.88004 5.48260 0.003682 -0.079526 -0.015163
4.46612 0.08420 6.89086 -0.082286 0.010538 0.023449
2.15919 2.58411 9.93746 0.023706 -0.031348 0.074548
9.86754 1.28483 9.01182 0.008942 0.057062 0.112533
8.69845 8.77182 4.21889 -0.059305 -0.099881 -0.081910
5.87090 1.69042 2.20648 0.055338 -0.057171 -0.084161
9.87242 6.92187 0.55915 -0.059075 0.057596 -0.009767
8.76328 3.60544 7.58781 0.074804 -0.012850 0.018563
6.16106 2.56664 7.06677 0.012218 0.047076 -0.054384
1.21426 2.03799 2.42655 -0.036449 -0.038770 -0.127068
5.78998 8.21195 5.32967 0.080792 -0.081771 -0.011486
0.23694 9.66519 6.57815 0.038584 0.083485 -0.011499
4.90326 9.02332 2.63820 0.020438 0.092224 -0.096280
0.19867 7.01501 7.68930 0.026700 -0.007783 0.023414
8.42808 5.78014 3.15676 -0.060600 -0.076859 -0.026926
9.12581 1.18237 1.85798 -0.010862 -0.014976 -0.043017
5.70425 7.44377 9.70699 -0.044801 -0.198089 -0.158441
4.09992 5.52149 8.96667 0.070839 0.111059 0.054146
5.07169 4.53281 1.00471 -0.061888 0.058492 -0.060862
2.00706 1.08528 3.53771 0.055057 -0.053266 -0.051723
2.13928 1.63782 1.11458 0.037639 -0.029567 -0.055402
3.65435 2.92301 9.30415 0.012741 -0.030551 0.009709
5.48295 3.96553 6.58033 -0.008115 0.003675 -0.012291
6.17153 8.33545 1.87918 -0.078658 -0.045788 0.055513
6.15380 6.62197 5.28465 0.007810 -0.061855 0.035292
4.18649 0.39983 8.47775 0.080390 -0.021595 -0.040124
5.03601 1.53423 0.80867 -0.047034 0.019879 -0.204163
8.49287 7.37608 3.42193 0.056302 0.231042 0.068624
6.08879 2.33183 8.67539 0.029908 -0.016032 0.066366
5.49702 1.26317 6.35391 0.031338 -0.014259 0.008891
0.29055 6.40167 9.23261 0.106270 0.014245 -0.058622
1.27902 1.75739 8.84342 -0.134041 -0.124708 -0.045014
8.71251 7.01776 7.48003 0.010963 0.055407 0.072798
1.01681 7.79919 1.14904 -0.049316 0.027123 0.006325
7.73823 2.66613 6.67123 -0.044212 -0.068059 0.052283
9.10245 2.75022 8.95646 -0.082334 -0.010437 -0.078940
6.90854 5.26314 2.81878 0.028289 -0.000247 -0.007754
4.67501 8.38167 4.13005 0.014717 -0.042303 -0.001057
5.08744 8.71296 6.74842 -0.023953 -0.007231 -0.004879
9.89910 8.66425 5.34840 0.011034 0.006789 0.007966
3.49286 8.76958 1.82993 -0.107332 0.019422 0.012079
5.42757 0.36202 3.02862 -0.003707 -0.132070 0.012793
0.79005 6.04403 6.48584 -0.069085 -0.003755 0.020036
10.03576 3.65687 6.54758 0.038176 0.041032 0.116347
9.01539 5.10835 4.55800 -0.023739 0.028839 0.048296
3.02709 2.74975 5.34044 -0.012888 0.016868 -0.071129
9.56140 0.63770 0.34064 0.096071 -0.006238 -0.005575
6.69203 9.93198 9.58169 -0.003602 -0.012464 -0.048281
9.37217 -0.04684 3.17241 0.027780 -0.034076 -0.030539
2.05545 4.33263 0.46261 0.035998 -0.122314 -0.084665
9.15578 0.09578 7.79190 0.014861 -0.022040 0.051235
4.00567 5.52329 3.47258 -0.000688 -0.049250 0.110199
7.22940 9.28827 5.16001 -0.031832 0.049003 -0.038011
9.51980 5.46403 1.67992 -0.032130 -0.015986 0.057647
8.50173 7.97339 0.34363 -0.004166 0.058311 0.093446
3.18928 0.03614 5.77630 -0.016094 -0.157074 0.010428
1.42569 4.38011 4.43307 -0.064655 0.092304 0.032632
1.08618 8.51140 7.57749 -0.082724 -0.034040 -0.064037
5.34406 2.99394 3.14867 0.014756 0.070853 0.164779
7.56627 1.91311 1.78185 0.013402 -0.025289 0.039693
0.76703 1.03504 5.95152 0.052741 -0.160909 0.042589
3.75778 5.11809 4.88801 0.019590 0.242226 0.045482
2.74386 4.03240 4.93246 0.012475 -0.043869 0.010229
8.92586 8.90616 0.20686 0.032705 0.048265 -0.039354
3.26850 9.37424 5.16653 -0.028526 0.099270 0.023966
2.06879 8.34320 7.33919 -0.075563 -0.011434 0.138486
5.02721 2.79978 4.09965 0.002786 -0.058683 -0.011902
7.57463 2.66865 1.08264 0.044137 0.022478 -0.061032
0.12396 1.81816 6.08537 0.007485 0.047481 0.067806
6.81234 9.55242 8.55290 0.050405 0.040487 0.044455
9.61814 0.62809 4.02119 0.000492 0.084441 -0.042749
1.46264 5.08228 10.09602 0.048644 -0.023469 -0.072226
8.30438 0.60994 7.33792 0.008167 0.063943 -0.034191
4.20171 6.59393 3.45982 0.058105 -0.013364 0.006418
7.58505 9.37712 6.19205 -0.003390 0.038399 0.055099
0.34312 5.20551 2.09783 -0.038665 -0.003252 0.056190
7.58293 0.35703 9.81181 0.000889 0.052080 -0.042006
0.22004 9.71226 2.92944 -0.025419 -0.045552 -0.005045
1.86032 4.34298 1.54003 -0.072697 -0.002400 0.008620
8.78312 9.38804 8.34197 0.010175 -0.009758 0.008628
3.09793 5.38758 2.85215 -0.018077 -0.042237 -0.047070
6.87343 0.11608 4.85597 0.018840 0.050894 -0.007127
9.19725 4.57581 1.11520 -0.033057 0.098546 -0.073652
3.29752 5.93141 5.32387 0.021147 -0.071250 -0.007022
1.07259 3.68855 3.70956 -0.004116 0.024487 0.058094
-----------------------------------------------------------------------------------
total drift: 0.004236 0.045815 0.028394
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -630.0460574735 eV
energy without entropy= -629.9902732289 energy(sigma->0) = -630.02746273
d Force = 0.4477653E-02[ 0.689E-03, 0.827E-02] d Energy = 0.4601538E-02-0.124E-03
d Force =-0.3689296E+01[-0.365E+01,-0.373E+01] d Ewald =-0.3689269E+01-0.263E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) :-0.5868847E-03 (-0.1235809E+01)
number of electron 379.0000083 magnetization
augmentation part 18.6722453 magnetization
free energy = -0.630046646583E+03 energy without entropy= -0.629990827135E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 2) ---------------------------------------
eigenvalue-minimisations : 4520
total energy-change (2. order) :-0.2364467E-01 (-0.2788746E-01)
number of electron 379.0000083 magnetization
augmentation part 18.6770344 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8551
0.8551
free energy = -0.630070291249E+03 energy without entropy= -0.630014471597E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 3) ---------------------------------------
eigenvalue-minimisations : 4576
total energy-change (2. order) : 0.1785890E-02 (-0.5839698E-03)
number of electron 379.0000083 magnetization
augmentation part 18.6743766 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4064
1.0283 1.7846
free energy = -0.630068505359E+03 energy without entropy= -0.630012687253E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 4) ---------------------------------------
eigenvalue-minimisations : 4528
total energy-change (2. order) : 0.6762496E-03 (-0.5032191E-03)
number of electron 379.0000083 magnetization
augmentation part 18.6724299 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2752
2.0745 0.9122 0.8387
free energy = -0.630067829109E+03 energy without entropy= -0.630012012358E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 5) ---------------------------------------
eigenvalue-minimisations : 4544
total energy-change (2. order) :-0.1275421E-05 (-0.1042194E-03)
number of electron 379.0000083 magnetization
augmentation part 18.6730506 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2860
2.3337 0.9848 0.9848 0.8405
free energy = -0.630067830385E+03 energy without entropy= -0.630012013629E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 6) ---------------------------------------
eigenvalue-minimisations : 4496
total energy-change (2. order) : 0.6824441E-05 (-0.5149038E-04)
number of electron 379.0000083 magnetization
augmentation part 18.6733871 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2684
2.3587 1.0253 1.0253 0.9663 0.9663
free energy = -0.630067823560E+03 energy without entropy= -0.630012006864E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 7) ---------------------------------------
eigenvalue-minimisations : 3976
total energy-change (2. order) : 0.6950482E-05 (-0.5376492E-05)
number of electron 379.0000083 magnetization
augmentation part 18.6733871 magnetization
free energy = -0.630067816610E+03 energy without entropy= -0.630011999741E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.2038 2 -85.2385 3 -86.4925 4 -86.1562 5 -86.4147
6 -86.0518 7 -86.4148 8 -86.2932 9 -86.4947 10 -86.7199
11 -86.8440 12 -86.4221 13 -86.6246 14 -85.8672 15 -86.6009
16 -86.5870 17 -86.3847 18 -86.7053 19 -86.0234 20 -86.5601
21 -85.9460 22 -87.0461 23 -86.7464 24 -86.6156 25 -86.3197
26 -72.7797 27 -72.7940 28 -72.8632 29 -72.7218 30 -72.5737
31 -72.4253 32 -72.7642 33 -72.8073 34 -72.8794 35 -72.7326
36 -72.5996 37 -72.5790 38 -72.5412 39 -72.9078 40 -72.6309
41 -72.7792 42 -72.4665 43 -72.7210 44 -72.6271 45 -72.7535
46 -72.7341 47 -73.0306 48 -72.9103 49 -72.1978 50 -72.7959
51 -72.8599 52 -72.7251 53 -72.7404 54 -72.7482 55 -73.1019
56 -73.0330 57 -49.8828 58 -50.2613 59 -50.0739 60 -50.0047
61 -50.9117 62 -49.9159 63 -50.2595 64 -64.9831 65 -64.9706
66 -64.8801 67 -64.7422 68 -64.7802 69 -65.3583 70 -64.7055
71 -65.0549 72 -30.1155 73 -35.8186 74 -35.9189 75 -35.6611
76 -35.7230 77 -36.2072 78 -35.5531 79 -34.3574 80 -34.5055
81 -34.1229 82 -34.3276 83 -34.1760 84 -34.3947 85 -34.3920
86 -34.3100 87 -34.5412 88 -34.3869 89 -34.3171 90 -34.0182
91 -34.2162 92 -34.2981 93 -35.5337 94 -35.4284
E-fermi : 4.2121 XC(G=0): -9.0404 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2480 2.00000
2 -18.0650 2.00000
3 -17.8538 2.00000
4 -17.7484 2.00000
5 -17.6378 2.00000
6 -17.6333 2.00000
7 -17.5572 2.00000
8 -17.4153 2.00000
9 -17.3271 2.00000
10 -17.2514 2.00000
11 -17.1812 2.00000
12 -17.1418 2.00000
13 -17.0317 2.00000
14 -16.9094 2.00000
15 -16.8795 2.00000
16 -16.8431 2.00000
17 -16.8077 2.00000
18 -16.7491 2.00000
19 -16.6582 2.00000
20 -16.6372 2.00000
21 -16.5672 2.00000
22 -16.5337 2.00000
23 -16.4805 2.00000
24 -16.4323 2.00000
25 -16.3784 2.00000
26 -16.3654 2.00000
27 -16.3429 2.00000
28 -16.3096 2.00000
29 -16.2545 2.00000
30 -16.2382 2.00000
31 -16.0802 2.00000
32 -14.2095 2.00000
33 -13.4502 2.00000
34 -13.4197 2.00000
35 -13.0734 2.00000
36 -13.0303 2.00000
37 -12.8504 2.00000
38 -12.7784 2.00000
39 -12.5922 2.00000
40 -10.0881 2.00000
41 -9.9041 2.00000
42 -9.6892 2.00000
43 -9.4690 2.00000
44 -9.2768 2.00000
45 -9.1584 2.00000
46 -8.5639 2.00000
47 -7.4785 2.00000
48 -7.2329 2.00000
49 -6.9885 2.00000
50 -6.8572 2.00000
51 -6.7543 2.00000
52 -6.6389 2.00000
53 -6.5605 2.00000
54 -6.5328 2.00000
55 -6.3348 2.00000
56 -6.1557 2.00000
57 -6.1007 2.00000
58 -5.9881 2.00000
59 -5.8274 2.00000
60 -5.6370 2.00000
61 -5.4642 2.00000
62 -5.3395 2.00000
63 -5.2578 2.00000
64 -5.0851 2.00000
65 -4.9618 2.00000
66 -4.8477 2.00000
67 -4.8094 2.00000
68 -4.6681 2.00000
69 -4.5730 2.00000
70 -4.5269 2.00000
71 -4.4883 2.00000
72 -4.3478 2.00000
73 -4.3297 2.00000
74 -4.2104 2.00000
75 -4.1762 2.00000
76 -4.0819 2.00000
77 -4.0201 2.00000
78 -3.9955 2.00000
79 -3.9279 2.00000
80 -3.8346 2.00000
81 -3.7947 2.00000
82 -3.7608 2.00000
83 -3.6275 2.00000
84 -3.6049 2.00000
85 -3.5867 2.00000
86 -3.5490 2.00000
87 -3.4051 2.00000
88 -3.3851 2.00000
89 -3.3115 2.00000
90 -3.2775 2.00000
91 -3.2393 2.00000
92 -3.1407 2.00000
93 -3.0451 2.00000
94 -2.9868 2.00000
95 -2.9745 2.00000
96 -2.8387 2.00000
97 -2.8317 2.00000
98 -2.7737 2.00000
99 -2.6977 2.00000
100 -2.6272 2.00000
101 -2.6037 2.00000
102 -2.5789 2.00000
103 -2.4906 2.00000
104 -2.4534 2.00000
105 -2.3619 2.00000
106 -2.2695 2.00000
107 -2.2269 2.00000
108 -2.1506 2.00000
109 -2.1437 2.00000
110 -2.0783 2.00000
111 -2.0153 2.00000
112 -1.9052 2.00000
113 -1.8720 2.00000
114 -1.8244 2.00000
115 -1.8038 2.00000
116 -1.7393 2.00000
117 -1.7051 2.00000
118 -1.6254 2.00000
119 -1.6079 2.00000
120 -1.5482 2.00000
121 -1.5169 2.00000
122 -1.4511 2.00000
123 -1.4018 2.00000
124 -1.3152 2.00000
125 -1.3046 2.00000
126 -1.2884 2.00000
127 -1.2515 2.00000
128 -1.1867 2.00000
129 -1.1340 2.00000
130 -1.0961 2.00000
131 -1.0158 2.00000
132 -0.9955 2.00000
133 -0.9359 2.00000
134 -0.9278 2.00000
135 -0.8904 2.00000
136 -0.8366 2.00000
137 -0.8279 2.00000
138 -0.7864 2.00000
139 -0.7117 2.00000
140 -0.6853 2.00000
141 -0.6596 2.00000
142 -0.5998 2.00000
143 -0.5731 2.00000
144 -0.5129 2.00000
145 -0.4983 2.00000
146 -0.4774 2.00000
147 -0.4386 2.00000
148 -0.4263 2.00000
149 -0.3640 2.00000
150 -0.3368 2.00000
151 -0.2957 2.00000
152 -0.2399 2.00000
153 -0.2241 2.00000
154 -0.1419 2.00000
155 -0.1094 2.00000
156 -0.0758 2.00000
157 -0.0151 2.00000
158 0.0306 2.00000
159 0.0541 2.00000
160 0.0967 2.00000
161 0.1636 2.00000
162 0.1907 2.00000
163 0.2350 2.00000
164 0.2910 2.00000
165 0.3558 2.00000
166 0.3676 2.00000
167 0.4166 2.00000
168 0.4446 2.00000
169 0.4770 2.00000
170 0.5114 2.00000
171 0.5704 2.00000
172 0.6443 2.00000
173 0.6785 2.00000
174 0.7907 2.00000
175 0.8515 2.00000
176 0.9637 2.00000
177 1.0679 2.00000
178 1.1239 2.00000
179 1.1982 2.00000
180 1.3475 2.00000
181 1.5020 2.00000
182 1.5272 2.00000
183 1.7214 2.00000
184 1.7820 2.00000
185 1.8563 2.00000
186 2.2319 2.00000
187 2.5046 2.00000
188 2.9875 2.00000
189 3.2696 2.00000
190 4.2136 0.98733
191 5.6165 -0.00000
192 5.8187 -0.00000
193 6.4544 -0.00000
194 6.6668 -0.00000
195 6.8936 -0.00000
196 6.9409 -0.00000
197 7.1227 -0.00000
198 7.2763 -0.00000
199 7.4570 -0.00000
200 7.7631 -0.00000
201 7.8732 -0.00000
202 8.0194 -0.00000
203 8.1521 -0.00000
204 8.1757 -0.00000
205 8.2283 -0.00000
206 8.3203 -0.00000
207 8.3353 -0.00000
208 8.3716 -0.00000
209 8.4617 -0.00000
210 8.6026 -0.00000
211 8.6796 -0.00000
212 8.7218 -0.00000
213 8.8116 -0.00000
214 8.9055 -0.00000
215 8.9383 -0.00000
216 8.9797 -0.00000
217 9.0458 -0.00000
218 9.1381 -0.00000
219 9.1829 -0.00000
220 9.2984 -0.00000
221 9.3204 -0.00000
222 9.4284 -0.00000
223 9.4432 -0.00000
224 9.5044 -0.00000
225 9.5576 0.00000
226 9.6056 0.00000
227 9.6879 0.00000
228 9.7427 0.00000
229 9.8109 0.00000
230 9.8821 0.00000
231 9.9041 0.00000
232 9.9685 0.00000
233 10.1337 0.00000
234 10.1386 0.00000
235 10.2095 0.00000
236 10.2897 0.00000
237 10.3350 0.00000
238 10.4325 0.00000
239 10.5143 0.00000
240 10.5575 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2374 2.00000
2 -18.0522 2.00000
3 -17.9217 2.00000
4 -17.7347 2.00000
5 -17.6383 2.00000
6 -17.6134 2.00000
7 -17.5341 2.00000
8 -17.3875 2.00000
9 -17.3237 2.00000
10 -17.3050 2.00000
11 -17.2010 2.00000
12 -17.1096 2.00000
13 -17.0126 2.00000
14 -16.9403 2.00000
15 -16.8709 2.00000
16 -16.8471 2.00000
17 -16.8099 2.00000
18 -16.7408 2.00000
19 -16.6540 2.00000
20 -16.6000 2.00000
21 -16.5863 2.00000
22 -16.5463 2.00000
23 -16.4995 2.00000
24 -16.4454 2.00000
25 -16.3807 2.00000
26 -16.3593 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.739 26.146 0.002 0.017 -0.002 0.004 0.032 -0.005
26.146 36.487 0.003 0.023 -0.003 0.006 0.044 -0.006
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0.017 0.023 0.001 4.215 -0.002 0.001 7.858 -0.003
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0.004 0.006 7.871 0.001 0.002 14.683 0.002 0.003
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-0.005 -0.006 0.002 -0.003 7.863 0.003 -0.006 14.668
total augmentation occupancy for first ion, spin component: 1
9.609 -4.861 0.462 2.214 -1.409 -0.196 -0.826 0.572
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0.462 -0.334 4.138 1.536 1.371 -1.300 -0.579 -0.535
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4450.23756 -3942.13190 -3442.58849 539.15512 -252.39533 188.59365
Hartree 2438.57732 2699.13734 3030.74679 95.52041 -201.03242 59.45551
E(xc) -1642.84807 -1642.25502 -1642.67590 0.57914 -0.18400 0.65455
Local -3268.69042 -3966.42995 -4805.21605 -590.48658 454.24949 -227.94701
n-local -106.37953 -101.81683 -95.40897 14.61227 1.58966 -4.15573
augment 91.33731 89.07405 86.61577 -3.66732 -0.85729 -0.49594
Kinetic 6464.83452 6396.82415 6395.89520 -67.50494 -6.36097 -23.54967
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 3.9712402 9.7794993 4.7460244 -11.7919036 -4.9908644 -7.4446399
in kB 6.0667432 14.9398446 7.2503576 -18.0141336 -7.6243922 -11.3729507
external PRESSURE = 9.4189818 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.153E+02 -.590E+02 0.326E+02 0.154E+02 0.640E+02 -.372E+02 -.105E+00 -.504E+01 0.466E+01 -.592E-03 0.102E-02 0.799E-03
0.369E+02 -.346E+02 0.641E+01 -.410E+02 0.401E+02 -.541E+01 0.426E+01 -.549E+01 -.948E+00 0.314E-03 0.110E-02 -.249E-03
-.877E+01 0.235E+02 0.393E+02 0.938E+01 -.253E+02 -.442E+02 -.567E+00 0.183E+01 0.494E+01 -.454E-04 0.667E-03 0.121E-02
0.120E+01 -.370E+02 -.227E+02 0.413E-01 0.401E+02 0.267E+02 -.125E+01 -.308E+01 -.399E+01 0.311E-03 0.677E-03 -.111E-02
0.166E+02 -.270E+02 0.142E+02 -.196E+02 0.309E+02 -.171E+02 0.305E+01 -.388E+01 0.274E+01 -.601E-04 -.689E-03 0.113E-02
0.282E+02 -.775E+01 0.223E+02 -.324E+02 0.104E+02 -.247E+02 0.425E+01 -.262E+01 0.235E+01 0.362E-03 0.921E-03 0.604E-03
0.126E+02 -.314E+02 0.136E+02 -.115E+02 0.370E+02 -.136E+02 -.102E+01 -.568E+01 0.338E-01 0.259E-03 -.159E-02 -.998E-03
-.150E+02 -.594E+01 -.389E+02 0.168E+02 0.642E+01 0.440E+02 -.178E+01 -.445E+00 -.508E+01 0.179E-04 0.412E-03 -.523E-03
-.390E+02 0.133E+02 -.133E+02 0.438E+02 -.146E+02 0.154E+02 -.481E+01 0.130E+01 -.203E+01 0.836E-06 -.773E-03 0.372E-03
-.297E+02 -.166E+02 -.913E+01 0.342E+02 0.196E+02 0.103E+02 -.448E+01 -.298E+01 -.120E+01 -.177E-03 0.949E-03 0.121E-02
-.379E+02 0.193E+02 0.128E+02 0.425E+02 -.212E+02 -.139E+02 -.459E+01 0.186E+01 0.105E+01 -.319E-03 0.589E-03 -.290E-03
0.146E+02 -.135E+02 -.415E+02 -.156E+02 0.136E+02 0.467E+02 0.911E+00 -.881E-01 -.525E+01 0.576E-03 -.437E-03 0.776E-03
0.125E+02 0.349E+02 -.177E+02 -.144E+02 -.393E+02 0.204E+02 0.193E+01 0.443E+01 -.269E+01 -.285E-03 0.659E-03 0.836E-03
0.462E+02 -.796E+01 0.344E+02 -.506E+02 0.733E+01 -.373E+02 0.438E+01 0.594E+00 0.290E+01 0.383E-03 -.110E-02 -.558E-03
-.520E+01 -.477E+02 0.148E+02 0.339E+01 0.528E+02 -.163E+02 0.182E+01 -.504E+01 0.152E+01 -.314E-03 0.809E-03 -.147E-02
0.114E+02 0.386E+02 0.219E+02 -.130E+02 -.428E+02 -.248E+02 0.152E+01 0.433E+01 0.279E+01 -.608E-03 -.543E-03 0.102E-02
0.358E+02 -.611E+02 -.381E+02 -.389E+02 0.667E+02 0.412E+02 0.308E+01 -.555E+01 -.303E+01 0.208E-03 -.163E-02 -.126E-02
0.289E+02 0.268E+02 0.511E+02 -.308E+02 -.302E+02 -.549E+02 0.192E+01 0.343E+01 0.395E+01 0.630E-04 0.143E-03 -.801E-03
-----------------------------------------------------------------------------------------------
0.334E+02 -.107E+03 -.314E+02 0.959E-13 -.121E-12 0.924E-13 -.333E+02 0.107E+03 0.315E+02 -.100E-01 0.108E-01 0.693E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.49783 6.30175 8.58019 -0.032394 0.031581 -0.173083
7.80020 5.65299 7.97375 -0.035343 -0.035059 -0.191708
3.83570 4.39710 -0.05795 -0.054819 -0.034451 0.069265
2.02492 8.12533 2.42444 0.054397 0.026637 0.004244
6.79641 8.35629 0.35761 -0.022931 0.018111 -0.075603
6.02727 5.53815 6.50699 -0.171084 -0.000933 0.027415
2.23353 1.29550 5.14854 0.052657 -0.018419 0.061649
5.40960 4.61597 2.63132 0.012586 -0.052136 0.095235
5.38060 1.04835 9.45343 -0.004117 -0.024243 -0.035316
0.19314 4.87982 5.48550 -0.026900 -0.012594 0.043168
4.46774 0.08526 6.88984 -0.040552 -0.067929 -0.033051
2.15826 2.58559 9.94239 0.028680 -0.085991 -0.060760
9.86313 1.28986 9.01576 0.004839 -0.016132 0.054264
8.69956 8.76784 4.21866 0.007137 0.098741 0.036285
5.86876 1.68852 2.20431 -0.015937 -0.036579 -0.019675
9.86983 6.92113 0.55678 -0.019616 0.007746 -0.018175
8.76116 3.60846 7.59426 0.001903 -0.007740 0.011652
6.16086 2.56893 7.06787 0.004453 -0.035526 -0.016621
1.21416 2.03418 2.42396 -0.043249 -0.026394 -0.053348
5.78818 8.21250 5.32458 0.059388 -0.066367 0.016611
0.23487 9.67023 6.58004 0.034006 0.000919 -0.008018
4.90136 9.02567 2.63723 -0.106401 -0.023294 -0.062630
0.19568 7.01746 7.69033 0.005820 -0.003399 -0.002408
8.42958 5.77643 3.15572 0.004727 0.079095 0.072382
9.12464 1.17949 1.85720 0.014226 -0.030193 0.010270
5.70056 7.44448 9.70452 0.077066 -0.053349 -0.013874
4.11190 5.51863 8.97132 -0.004654 0.041648 0.072390
5.07721 4.52837 1.00401 0.068520 0.039628 0.059056
2.00475 1.08330 3.53959 0.052414 -0.027033 -0.074037
2.13773 1.63179 1.11250 0.057287 -0.045205 -0.017537
3.65392 2.92301 9.30398 -0.027360 -0.091972 -0.000343
5.47731 3.96058 6.57756 -0.043932 0.005702 -0.028750
6.17039 8.33698 1.88227 -0.031315 -0.052461 0.006508
6.14998 6.62300 5.27304 0.032086 -0.057185 0.015045
4.18812 0.40056 8.47637 0.046029 -0.029823 -0.053587
5.02955 1.53097 0.80552 -0.002836 0.066094 0.018821
8.50276 7.37662 3.42515 0.001330 -0.085318 -0.055063
6.08599 2.33254 8.67715 0.046443 0.015279 0.050226
5.50478 1.26171 6.35467 -0.031521 -0.056320 0.015730
0.28982 6.39914 9.22958 0.084095 0.000961 0.030463
1.27184 1.76049 8.84819 -0.010077 -0.043054 -0.033000
8.70947 7.02162 7.48115 -0.039985 0.030654 0.068639
1.01256 7.80079 1.14316 -0.032538 0.035326 -0.007920
7.73743 2.66770 6.67686 0.011770 -0.031915 0.037827
9.09630 2.75246 8.96127 -0.093820 0.024996 -0.024270
6.91042 5.26520 2.81668 0.043882 -0.002838 -0.014751
4.66948 8.38020 4.12850 0.012587 -0.001968 -0.061160
5.08771 8.71042 6.74555 -0.045626 0.067676 0.003227
9.90226 8.66502 5.34932 -0.026132 0.052163 0.028455
3.49208 8.76494 1.82523 -0.063800 0.052062 0.017328
5.41990 0.36237 3.03076 0.036897 -0.025702 -0.029265
0.78509 6.05061 6.48391 -0.064680 -0.046588 -0.010189
10.03506 3.66305 6.55896 0.087068 0.025307 0.060095
9.01477 5.10364 4.55822 -0.031856 0.025978 0.030464
3.03339 2.75126 5.33284 -0.006814 0.035631 -0.041594
9.56523 0.63713 0.34113 0.036561 -0.026831 0.051968
6.69087 9.93026 9.58104 -0.007936 0.084457 0.008683
9.37697 -0.04995 3.17213 -0.010279 -0.009244 -0.026024
2.06089 4.32817 0.46957 0.095582 -0.042872 0.004226
9.15284 0.10327 7.79373 0.016683 -0.032109 -0.020510
4.00871 5.51929 3.46788 -0.012383 0.000359 0.057971
7.22834 9.28855 5.15789 0.031170 0.017061 -0.027646
9.52226 5.46302 1.68258 -0.005246 0.016736 -0.011954
8.49931 7.97049 0.34431 -0.011977 0.115167 0.086172
3.19026 0.03572 5.77388 0.014417 -0.039465 0.091939
1.42569 4.38284 4.43979 0.002179 0.025299 -0.007897
1.07821 8.51506 7.58246 -0.002513 -0.040968 -0.053297
5.34631 2.99309 3.15305 0.070855 0.029715 0.028971
7.56435 1.91065 1.78375 0.012846 0.008765 -0.030295
0.77014 1.03550 5.95435 -0.006243 0.045094 0.043541
3.76243 5.12689 4.88630 0.003134 -0.026662 0.024162
2.74711 4.03480 4.93330 0.045555 0.037564 -0.006089
8.92445 8.90355 0.20542 0.023886 0.017865 -0.037786
3.27038 9.37725 5.16277 -0.019719 0.038202 -0.014493
2.06726 8.34949 7.36474 -0.131294 0.010845 0.139349
5.02566 2.79884 4.10159 -0.009712 -0.072268 0.022596
7.57418 2.66835 1.08444 0.043075 -0.021973 -0.021275
0.13242 1.82563 6.09669 0.073848 -0.052170 0.050466
6.81128 9.55086 8.55378 0.051484 0.027460 0.009730
9.62742 0.62417 4.02139 -0.006241 0.064977 -0.070707
1.47067 5.08379 10.10941 0.037501 -0.018925 -0.086268
8.30521 0.61859 7.33338 0.001661 0.052826 -0.016526
4.20103 6.59084 3.44669 0.055051 -0.012768 0.004699
7.58368 9.37537 6.19184 -0.023530 0.036752 0.009922
0.34746 5.20569 2.09719 -0.049991 0.002400 0.057306
7.58060 0.35838 9.81114 -0.008242 0.033132 -0.049437
0.22150 9.70611 2.92247 -0.018178 -0.046047 0.000651
1.86888 4.33665 1.55051 -0.056847 -0.003408 -0.072035
8.77903 9.39254 8.33787 0.002173 -0.001412 0.017441
3.09983 5.37734 2.84763 0.029153 -0.041007 -0.009431
6.87693 0.11716 4.85326 0.012174 0.064718 -0.006383
9.20226 4.57771 1.11348 -0.044768 0.063119 -0.074451
3.29381 5.93468 5.31199 -0.059221 0.103736 0.059613
1.07385 3.69136 3.71444 0.013327 0.038053 0.072115
-----------------------------------------------------------------------------------
total drift: 0.027320 0.038839 0.032718
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -630.0678166098 eV
energy without entropy= -630.0119997411 energy(sigma->0) = -630.04921099
d Force = 0.2169839E-01[ 0.107E-01, 0.327E-01] d Energy = 0.2175914E-01-0.607E-04
d Force =-0.6516648E+01[-0.642E+01,-0.662E+01] d Ewald =-0.6516833E+01 0.185E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.021759 1 .order -0.021698 -0.032716 -0.010681
(g-gl).g = 0.514E-01 g.g = 0.576E-01 gl.gl = 0.623E-01
g(Force) = 0.576E-01 g(Stress)= 0.000E+00 ortho = 0.215E-02
gamma = 0.82460
trial = 0.55089
opt step = 0.81155 (harmonic = 0.81790) maximal distance =0.03762657
next E = -630.070350 (d E = -0.02429)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 1) ---------------------------------------
eigenvalue-minimisations : 3856
total energy-change (2. order) : 0.2215924E-02 (-0.2770646E+00)
number of electron 379.0000073 magnetization
augmentation part 18.6742176 magnetization
free energy = -0.630065607636E+03 energy without entropy= -0.630009774977E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 2) ---------------------------------------
eigenvalue-minimisations : 4512
total energy-change (2. order) :-0.5311564E-02 (-0.6256922E-02)
number of electron 379.0000073 magnetization
augmentation part 18.6759958 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8596
0.8596
free energy = -0.630070919200E+03 energy without entropy= -0.630015086511E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 3) ---------------------------------------
eigenvalue-minimisations : 4568
total energy-change (2. order) : 0.3949229E-03 (-0.1316831E-03)
number of electron 379.0000073 magnetization
augmentation part 18.6750675 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4082
1.0288 1.7877
free energy = -0.630070524277E+03 energy without entropy= -0.630014692260E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 4) ---------------------------------------
eigenvalue-minimisations : 4536
total energy-change (2. order) : 0.1522557E-03 (-0.1109178E-03)
number of electron 379.0000073 magnetization
augmentation part 18.6744132 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2785
2.0843 0.9158 0.8353
free energy = -0.630070372021E+03 energy without entropy= -0.630014540598E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 5) ---------------------------------------
eigenvalue-minimisations : 4576
total energy-change (2. order) :-0.3714704E-06 (-0.2353330E-04)
number of electron 379.0000073 magnetization
augmentation part 18.6746382 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2805
2.3300 0.9769 0.9769 0.8381
free energy = -0.630070372393E+03 energy without entropy= -0.630014540960E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 6) ---------------------------------------
eigenvalue-minimisations : 4496
total energy-change (2. order) : 0.2163943E-05 (-0.1153525E-04)
number of electron 379.0000073 magnetization
augmentation part 18.6747816 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2690
2.3661 1.0292 1.0292 0.9603 0.9603
free energy = -0.630070370229E+03 energy without entropy= -0.630014538804E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 7) ---------------------------------------
eigenvalue-minimisations : 2568
total energy-change (2. order) : 0.1801694E-05 (-0.1093823E-05)
number of electron 379.0000073 magnetization
augmentation part 18.6747816 magnetization
free energy = -0.630070368427E+03 energy without entropy= -0.630014536927E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.1833 2 -85.2373 3 -86.4909 4 -86.1507 5 -86.4185
6 -86.0427 7 -86.4183 8 -86.3038 9 -86.4927 10 -86.7222
11 -86.8404 12 -86.4246 13 -86.6162 14 -85.8577 15 -86.6210
16 -86.5887 17 -86.3839 18 -86.6981 19 -86.0248 20 -86.5478
21 -85.9387 22 -87.0460 23 -86.7349 24 -86.6279 25 -86.3247
26 -72.7653 27 -72.7833 28 -72.8785 29 -72.7173 30 -72.5789
31 -72.4265 32 -72.7648 33 -72.8153 34 -72.8682 35 -72.7307
36 -72.6165 37 -72.5828 38 -72.5393 39 -72.8997 40 -72.6250
41 -72.7753 42 -72.4642 43 -72.7211 44 -72.6235 45 -72.7601
46 -72.7554 47 -73.0208 48 -72.8921 49 -72.1838 50 -72.7927
51 -72.8713 52 -72.7169 53 -72.7476 54 -72.7503 55 -73.1194
56 -73.0370 57 -49.8837 58 -50.2572 59 -50.0787 60 -49.9962
61 -50.9196 62 -49.9126 63 -50.2654 64 -64.9877 65 -64.9629
66 -64.8904 67 -64.7311 68 -64.7881 69 -65.3718 70 -64.7066
71 -65.0776 72 -30.1351 73 -35.8202 74 -35.9171 75 -35.6431
76 -35.7348 77 -36.2132 78 -35.5379 79 -34.3603 80 -34.4936
81 -34.1262 82 -34.3160 83 -34.1771 84 -34.3828 85 -34.3968
86 -34.3095 87 -34.5373 88 -34.3805 89 -34.3117 90 -34.0219
91 -34.2133 92 -34.3072 93 -35.5668 94 -35.4319
E-fermi : 4.2119 XC(G=0): -9.0402 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2463 2.00000
2 -18.0657 2.00000
3 -17.8554 2.00000
4 -17.7514 2.00000
5 -17.6457 2.00000
6 -17.6415 2.00000
7 -17.5574 2.00000
8 -17.4160 2.00000
9 -17.3287 2.00000
10 -17.2504 2.00000
11 -17.1815 2.00000
12 -17.1485 2.00000
13 -17.0305 2.00000
14 -16.9124 2.00000
15 -16.8801 2.00000
16 -16.8447 2.00000
17 -16.8112 2.00000
18 -16.7472 2.00000
19 -16.6526 2.00000
20 -16.6351 2.00000
21 -16.5652 2.00000
22 -16.5327 2.00000
23 -16.4801 2.00000
24 -16.4412 2.00000
25 -16.3799 2.00000
26 -16.3689 2.00000
27 -16.3454 2.00000
28 -16.3108 2.00000
29 -16.2526 2.00000
30 -16.2346 2.00000
31 -16.0768 2.00000
32 -14.2274 2.00000
33 -13.4445 2.00000
34 -13.4302 2.00000
35 -13.0788 2.00000
36 -13.0408 2.00000
37 -12.8396 2.00000
38 -12.7861 2.00000
39 -12.5847 2.00000
40 -10.0783 2.00000
41 -9.8997 2.00000
42 -9.6919 2.00000
43 -9.4632 2.00000
44 -9.2751 2.00000
45 -9.1558 2.00000
46 -8.5724 2.00000
47 -7.4764 2.00000
48 -7.2355 2.00000
49 -6.9916 2.00000
50 -6.8548 2.00000
51 -6.7588 2.00000
52 -6.6387 2.00000
53 -6.5611 2.00000
54 -6.5338 2.00000
55 -6.3340 2.00000
56 -6.1523 2.00000
57 -6.1027 2.00000
58 -5.9931 2.00000
59 -5.8282 2.00000
60 -5.6369 2.00000
61 -5.4633 2.00000
62 -5.3384 2.00000
63 -5.2590 2.00000
64 -5.0850 2.00000
65 -4.9618 2.00000
66 -4.8481 2.00000
67 -4.8080 2.00000
68 -4.6693 2.00000
69 -4.5775 2.00000
70 -4.5322 2.00000
71 -4.4880 2.00000
72 -4.3472 2.00000
73 -4.3301 2.00000
74 -4.2095 2.00000
75 -4.1747 2.00000
76 -4.0808 2.00000
77 -4.0177 2.00000
78 -3.9995 2.00000
79 -3.9307 2.00000
80 -3.8350 2.00000
81 -3.7984 2.00000
82 -3.7644 2.00000
83 -3.6259 2.00000
84 -3.6107 2.00000
85 -3.5894 2.00000
86 -3.5496 2.00000
87 -3.4054 2.00000
88 -3.3859 2.00000
89 -3.3167 2.00000
90 -3.2781 2.00000
91 -3.2429 2.00000
92 -3.1422 2.00000
93 -3.0473 2.00000
94 -2.9871 2.00000
95 -2.9745 2.00000
96 -2.8389 2.00000
97 -2.8332 2.00000
98 -2.7738 2.00000
99 -2.6981 2.00000
100 -2.6245 2.00000
101 -2.6006 2.00000
102 -2.5816 2.00000
103 -2.4878 2.00000
104 -2.4526 2.00000
105 -2.3635 2.00000
106 -2.2702 2.00000
107 -2.2262 2.00000
108 -2.1504 2.00000
109 -2.1435 2.00000
110 -2.0809 2.00000
111 -2.0168 2.00000
112 -1.9038 2.00000
113 -1.8747 2.00000
114 -1.8225 2.00000
115 -1.8063 2.00000
116 -1.7398 2.00000
117 -1.7067 2.00000
118 -1.6275 2.00000
119 -1.6055 2.00000
120 -1.5491 2.00000
121 -1.5162 2.00000
122 -1.4495 2.00000
123 -1.4025 2.00000
124 -1.3149 2.00000
125 -1.3057 2.00000
126 -1.2871 2.00000
127 -1.2538 2.00000
128 -1.1901 2.00000
129 -1.1380 2.00000
130 -1.0968 2.00000
131 -1.0170 2.00000
132 -0.9978 2.00000
133 -0.9354 2.00000
134 -0.9266 2.00000
135 -0.8901 2.00000
136 -0.8376 2.00000
137 -0.8287 2.00000
138 -0.7865 2.00000
139 -0.7106 2.00000
140 -0.6857 2.00000
141 -0.6630 2.00000
142 -0.5995 2.00000
143 -0.5773 2.00000
144 -0.5143 2.00000
145 -0.5020 2.00000
146 -0.4771 2.00000
147 -0.4393 2.00000
148 -0.4233 2.00000
149 -0.3644 2.00000
150 -0.3366 2.00000
151 -0.2953 2.00000
152 -0.2403 2.00000
153 -0.2246 2.00000
154 -0.1446 2.00000
155 -0.1071 2.00000
156 -0.0730 2.00000
157 -0.0123 2.00000
158 0.0267 2.00000
159 0.0586 2.00000
160 0.0972 2.00000
161 0.1602 2.00000
162 0.1893 2.00000
163 0.2348 2.00000
164 0.2928 2.00000
165 0.3571 2.00000
166 0.3689 2.00000
167 0.4163 2.00000
168 0.4452 2.00000
169 0.4757 2.00000
170 0.5117 2.00000
171 0.5721 2.00000
172 0.6419 2.00000
173 0.6790 2.00000
174 0.7847 2.00000
175 0.8484 2.00000
176 0.9644 2.00000
177 1.0716 2.00000
178 1.1215 2.00000
179 1.1989 2.00000
180 1.3501 2.00000
181 1.5000 2.00000
182 1.5209 2.00000
183 1.7261 2.00000
184 1.7758 2.00000
185 1.8642 2.00000
186 2.2225 2.00000
187 2.4939 2.00000
188 2.9833 2.00000
189 3.2912 2.00000
190 4.2132 0.98895
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.737 26.143 0.002 0.017 -0.002 0.004 0.031 -0.005
26.143 36.482 0.003 0.023 -0.003 0.006 0.044 -0.007
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4453.21477 -3938.26838 -3440.46161 542.41660 -251.39628 187.55012
Hartree 2435.83347 2701.75769 3033.65376 98.03228 -200.80967 59.56797
E(xc) -1642.86971 -1642.27888 -1642.69911 0.57995 -0.18204 0.65513
Local -3262.95964 -3972.73431 -4810.48832 -596.26526 453.14405 -227.21681
n-local -106.33455 -101.75609 -95.47173 14.64537 1.61144 -4.19401
augment 91.34641 89.07975 86.65094 -3.66551 -0.86403 -0.48694
Kinetic 6464.77872 6396.80941 6396.23377 -67.66109 -6.47461 -23.46522
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 3.9575998 9.9868629 4.7953638 -11.9176559 -4.9711433 -7.5897741
in kB 6.0459052 15.2566276 7.3257319 -18.2062416 -7.5942649 -11.5946678
external PRESSURE = 9.5427549 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.336E+02 -.613E+02 0.970E+02 -.305E+02 0.734E+02 -.103E+03 -.302E+01 -.121E+02 0.569E+01 -.109E-04 0.717E-03 -.431E-04
-.114E+03 -.146E+01 -.812E+02 0.110E+03 0.994E+01 0.953E+02 0.429E+01 -.852E+01 -.141E+02 -.479E-02 0.107E-02 0.250E-02
-.231E+02 -.809E+01 -.451E+02 0.227E+02 0.946E+01 0.404E+02 0.451E+00 -.136E+01 0.469E+01 0.529E-04 0.173E-02 0.789E-03
-.790E+02 -.578E+02 -.620E+02 0.786E+02 0.523E+02 0.710E+02 0.376E+00 0.550E+01 -.912E+01 -.180E-02 0.200E-02 0.207E-02
0.283E+02 -.807E+01 0.117E+02 -.253E+02 0.427E+01 -.112E+02 -.301E+01 0.394E+01 -.452E+00 0.162E-02 0.229E-02 -.195E-03
0.664E+01 -.551E+02 -.744E+02 0.126E+02 0.456E+02 0.862E+02 -.192E+02 0.931E+01 -.118E+02 0.120E-02 0.640E-03 -.340E-02
0.108E+02 -.468E+02 -.719E+01 -.109E+02 0.491E+02 0.635E+01 0.167E+00 -.227E+01 0.832E+00 0.715E-04 -.674E-03 -.143E-02
-.296E+02 -.387E+02 0.498E+01 0.325E+02 0.448E+02 -.588E+01 -.282E+01 -.609E+01 0.862E+00 -.150E-03 0.168E-03 0.636E-03
0.205E+02 0.579E+02 0.314E+02 -.199E+02 -.636E+02 -.356E+02 -.541E+00 0.564E+01 0.423E+01 0.694E-04 0.644E-03 -.734E-03
-.686E+02 0.187E+02 0.118E+00 0.752E+02 -.197E+02 -.129E+01 -.673E+01 0.969E+00 0.131E+01 0.464E-04 -.209E-04 0.134E-03
0.806E+01 0.103E+02 -.498E+02 -.104E+02 -.118E+02 0.565E+02 0.230E+01 0.137E+01 -.666E+01 -.461E-04 0.469E-03 -.745E-03
-.154E+02 -.589E+02 0.324E+02 0.155E+02 0.639E+02 -.371E+02 -.110E+00 -.503E+01 0.464E+01 -.318E-03 0.513E-03 0.499E-03
0.365E+02 -.347E+02 0.621E+01 -.406E+02 0.401E+02 -.520E+01 0.422E+01 -.547E+01 -.968E+00 0.154E-03 0.581E-03 -.141E-03
-.877E+01 0.236E+02 0.393E+02 0.939E+01 -.254E+02 -.443E+02 -.569E+00 0.184E+01 0.495E+01 -.610E-04 0.370E-03 0.652E-03
0.118E+01 -.370E+02 -.227E+02 0.706E-01 0.401E+02 0.266E+02 -.126E+01 -.307E+01 -.398E+01 0.171E-03 0.379E-03 -.620E-03
0.166E+02 -.273E+02 0.142E+02 -.196E+02 0.312E+02 -.170E+02 0.305E+01 -.390E+01 0.273E+01 -.741E-05 -.375E-03 0.640E-03
0.280E+02 -.769E+01 0.225E+02 -.323E+02 0.104E+02 -.249E+02 0.424E+01 -.262E+01 0.236E+01 0.148E-03 0.548E-03 0.299E-03
0.127E+02 -.314E+02 0.138E+02 -.116E+02 0.371E+02 -.138E+02 -.101E+01 -.568E+01 0.542E-01 0.154E-03 -.857E-03 -.563E-03
-.150E+02 -.589E+01 -.389E+02 0.168E+02 0.636E+01 0.439E+02 -.177E+01 -.439E+00 -.507E+01 -.229E-04 0.238E-03 -.291E-03
-.391E+02 0.132E+02 -.133E+02 0.438E+02 -.145E+02 0.154E+02 -.481E+01 0.130E+01 -.202E+01 -.418E-05 -.415E-03 0.192E-03
-.297E+02 -.166E+02 -.915E+01 0.342E+02 0.196E+02 0.103E+02 -.447E+01 -.298E+01 -.119E+01 -.121E-03 0.522E-03 0.655E-03
-.378E+02 0.194E+02 0.129E+02 0.424E+02 -.213E+02 -.139E+02 -.458E+01 0.186E+01 0.106E+01 -.126E-03 0.304E-03 -.177E-03
0.146E+02 -.135E+02 -.414E+02 -.156E+02 0.136E+02 0.465E+02 0.900E+00 -.835E-01 -.523E+01 0.324E-03 -.234E-03 0.428E-03
0.125E+02 0.350E+02 -.176E+02 -.144E+02 -.394E+02 0.203E+02 0.193E+01 0.444E+01 -.268E+01 -.164E-03 0.372E-03 0.474E-03
0.462E+02 -.786E+01 0.344E+02 -.506E+02 0.722E+01 -.372E+02 0.437E+01 0.603E+00 0.289E+01 0.236E-03 -.592E-03 -.311E-03
-.530E+01 -.477E+02 0.148E+02 0.350E+01 0.529E+02 -.163E+02 0.181E+01 -.505E+01 0.152E+01 -.191E-03 0.478E-03 -.822E-03
0.113E+02 0.385E+02 0.220E+02 -.129E+02 -.428E+02 -.248E+02 0.152E+01 0.433E+01 0.281E+01 -.308E-03 -.292E-03 0.579E-03
0.363E+02 -.612E+02 -.379E+02 -.395E+02 0.670E+02 0.411E+02 0.314E+01 -.558E+01 -.303E+01 0.132E-03 -.825E-03 -.716E-03
0.289E+02 0.268E+02 0.511E+02 -.308E+02 -.302E+02 -.549E+02 0.192E+01 0.343E+01 0.395E+01 0.474E-04 0.101E-03 -.432E-03
-----------------------------------------------------------------------------------------------
0.342E+02 -.107E+03 -.310E+02 0.746E-13 0.192E-12 0.213E-13 -.342E+02 0.107E+03 0.311E+02 -.513E-02 0.552E-02 -.109E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.50406 6.29821 8.58284 -0.033750 0.035615 -0.231730
7.79383 5.65400 7.96194 -0.003324 -0.024527 -0.187671
3.84079 4.39484 -0.05715 -0.157225 -0.020190 0.040062
2.02456 8.12295 2.42052 0.061892 0.025782 0.021097
6.79605 8.35728 0.35882 -0.072247 -0.037635 -0.115095
6.01443 5.53893 6.50069 -0.170039 0.016614 0.059694
2.23464 1.29707 5.14906 0.045365 -0.061351 0.040784
5.41261 4.61470 2.63114 -0.031777 -0.061400 0.101697
5.37977 1.04887 9.45395 0.014801 -0.063475 -0.103699
0.19250 4.87972 5.48686 -0.042244 0.019831 0.074447
4.46851 0.08577 6.88936 -0.021014 -0.106815 -0.058708
2.15782 2.58629 9.94473 0.030522 -0.115690 -0.122781
9.86104 1.29224 9.01763 -0.000926 -0.051501 0.027719
8.70008 8.76595 4.21856 0.038218 0.195874 0.095811
5.86774 1.68762 2.20329 -0.048636 -0.028014 0.011660
9.86861 6.92077 0.55566 -0.004391 -0.016512 -0.026189
8.76015 3.60988 7.59731 -0.028439 -0.003182 0.004519
6.16076 2.57001 7.06839 0.002164 -0.076789 -0.001195
1.21412 2.03238 2.42273 -0.049144 -0.019370 -0.019442
5.78732 8.21277 5.32218 0.043621 -0.054236 0.030973
0.23389 9.67261 6.58094 0.029840 -0.039659 -0.001390
4.90045 9.02678 2.63677 -0.164354 -0.075608 -0.047773
0.19426 7.01862 7.69082 -0.007793 -0.001038 -0.017371
8.43030 5.77467 3.15523 0.036321 0.147671 0.122375
9.12408 1.17813 1.85682 0.026113 -0.037371 0.035603
5.69881 7.44481 9.70335 0.135245 0.010537 0.052680
4.11756 5.51728 8.97352 -0.040911 0.007950 0.081779
5.07982 4.52627 1.00369 0.132176 0.030908 0.117460
2.00365 1.08236 3.54048 0.051908 -0.013302 -0.085296
2.13700 1.62894 1.11152 0.068332 -0.052857 -0.000087
3.65371 2.92301 9.30390 -0.046070 -0.120673 -0.004280
5.47464 3.95824 6.57624 -0.059576 0.009712 -0.036537
6.16985 8.33770 1.88373 -0.008783 -0.055432 -0.016485
6.14817 6.62349 5.26754 0.044747 -0.057736 0.007755
4.18889 0.40091 8.47571 0.030561 -0.033332 -0.059371
5.02650 1.52942 0.80403 0.017839 0.089403 0.125017
8.50744 7.37688 3.42668 -0.027343 -0.235541 -0.116100
6.08467 2.33287 8.67799 0.055124 0.030010 0.043027
5.50845 1.26102 6.35503 -0.062570 -0.075341 0.018602
0.28948 6.39794 9.22815 0.073880 -0.004863 0.073786
1.26844 1.76196 8.85044 0.049875 -0.004131 -0.026381
8.70803 7.02344 7.48167 -0.065361 0.017154 0.066446
1.01055 7.80154 1.14038 -0.024221 0.039168 -0.013239
7.73705 2.66844 6.67952 0.037678 -0.014374 0.030636
9.09339 2.75352 8.96355 -0.098557 0.041221 0.002890
6.91130 5.26617 2.81568 0.050868 -0.005525 -0.018275
4.66687 8.37951 4.12776 0.012970 0.018200 -0.089755
5.08784 8.70922 6.74419 -0.055092 0.103178 0.007051
9.90375 8.66539 5.34976 -0.044160 0.073536 0.037561
3.49171 8.76274 1.82301 -0.042879 0.067877 0.019620
5.41627 0.36253 3.03177 0.057613 0.025258 -0.049175
0.78275 6.05373 6.48300 -0.061602 -0.070000 -0.025145
10.03472 3.66597 6.56434 0.112267 0.017618 0.030192
9.01447 5.10142 4.55832 -0.035306 0.024280 0.021415
3.03636 2.75197 5.32924 -0.004681 0.045198 -0.027853
9.56704 0.63687 0.34136 0.008296 -0.036902 0.080072
6.69031 9.92945 9.58074 -0.010016 0.129142 0.035934
9.37923 -0.05143 3.17200 -0.028904 0.002995 -0.024024
2.06346 4.32605 0.47286 0.120468 -0.004737 0.045198
9.15144 0.10682 7.79460 0.015747 -0.036812 -0.053795
4.01015 5.51740 3.46566 -0.019887 0.023086 0.032672
7.22784 9.28868 5.15688 0.060890 0.000981 -0.022979
9.52343 5.46255 1.68383 0.007765 0.031219 -0.044944
8.49816 7.96912 0.34463 -0.015946 0.141485 0.083523
3.19073 0.03552 5.77273 0.029022 0.016663 0.130078
1.42568 4.38414 4.44297 0.035302 -0.006920 -0.027791
1.07443 8.51679 7.58480 0.040917 -0.045345 -0.048452
5.34738 2.99269 3.15512 0.097635 0.010893 -0.034320
7.56344 1.90948 1.78465 0.012319 0.025311 -0.063026
0.77161 1.03572 5.95568 -0.033123 0.143394 0.044190
3.76463 5.13106 4.88549 -0.001918 -0.152707 0.014979
2.74864 4.03593 4.93371 0.059381 0.074015 -0.013817
8.92379 8.90232 0.20473 0.020218 0.003579 -0.037175
3.27126 9.37867 5.16100 -0.015103 0.009287 -0.032613
2.06653 8.35247 7.37682 -0.162935 0.022158 0.140556
5.02493 2.79839 4.10251 -0.015130 -0.078774 0.038511
7.57397 2.66821 1.08529 0.042976 -0.043075 -0.002965
0.13643 1.82916 6.10205 0.105079 -0.100463 0.041494
6.81078 9.55012 8.55419 0.052327 0.021129 -0.006624
9.63181 0.62231 4.02149 -0.009235 0.055528 -0.083831
1.47447 5.08450 10.11575 0.032618 -0.016821 -0.092806
8.30561 0.62268 7.33123 -0.000547 0.047205 -0.007717
4.20070 6.58937 3.44048 0.053991 -0.013371 0.003725
7.58304 9.37455 6.19174 -0.032583 0.035765 -0.011307
0.34951 5.20578 2.09688 -0.055287 0.004902 0.057911
7.57950 0.35902 9.81082 -0.011998 0.024079 -0.053070
0.22220 9.70320 2.91918 -0.015240 -0.046145 0.003345
1.87293 4.33365 1.55546 -0.049465 -0.004125 -0.109812
8.77710 9.39468 8.33593 -0.001126 0.002320 0.021167
3.10073 5.37250 2.84549 0.052068 -0.040617 0.008792
6.87858 0.11767 4.85198 0.009539 0.070954 -0.005991
9.20464 4.57861 1.11267 -0.049829 0.046275 -0.075063
3.29205 5.93623 5.30637 -0.097438 0.185512 0.090141
1.07445 3.69269 3.71675 0.021627 0.043809 0.078498
-----------------------------------------------------------------------------------
total drift: 0.003471 0.055173 0.036776
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -630.0703684271 eV
energy without entropy= -630.0145369275 energy(sigma->0) = -630.05175793
d Force = 0.2540787E-02[ 0.278E-04, 0.505E-02] d Energy = 0.2551817E-02-0.110E-04
d Force =-0.3013130E+01[-0.299E+01,-0.304E+01] d Ewald =-0.3013146E+01 0.163E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.3116853E-03 (-0.1249926E+01)
number of electron 379.0000048 magnetization
augmentation part 18.6757226 magnetization
free energy = -0.630070058543E+03 energy without entropy= -0.630014203571E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 2) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) :-0.2405948E-01 (-0.2791086E-01)
number of electron 379.0000048 magnetization
augmentation part 18.6792984 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8560
0.8560
free energy = -0.630094118021E+03 energy without entropy= -0.630038262566E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 3) ---------------------------------------
eigenvalue-minimisations : 4552
total energy-change (2. order) : 0.1510413E-02 (-0.5779568E-03)
number of electron 379.0000048 magnetization
augmentation part 18.6769475 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3963
1.0275 1.7652
free energy = -0.630092607608E+03 energy without entropy= -0.630036753337E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 4) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.5591820E-03 (-0.4598909E-03)
number of electron 379.0000048 magnetization
augmentation part 18.6748221 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2847
2.1052 0.8744 0.8744
free energy = -0.630092048426E+03 energy without entropy= -0.630036195578E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 5) ---------------------------------------
eigenvalue-minimisations : 4496
total energy-change (2. order) :-0.1524082E-04 (-0.9650977E-04)
number of electron 379.0000048 magnetization
augmentation part 18.6753889 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2934
2.3603 0.8630 0.9752 0.9752
free energy = -0.630092063666E+03 energy without entropy= -0.630036210782E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 6) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.5822749E-05 (-0.4555911E-04)
number of electron 379.0000048 magnetization
augmentation part 18.6757906 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2745
2.3543 1.0189 1.0189 0.9902 0.9902
free energy = -0.630092057844E+03 energy without entropy= -0.630036204976E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 7) ---------------------------------------
eigenvalue-minimisations : 3704
total energy-change (2. order) : 0.5384267E-05 (-0.4287662E-05)
number of electron 379.0000048 magnetization
augmentation part 18.6757906 magnetization
free energy = -0.630092052459E+03 energy without entropy= -0.630036199503E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.1666 2 -85.2397 3 -86.4882 4 -86.1472 5 -86.4045
6 -86.0383 7 -86.4392 8 -86.2855 9 -86.4923 10 -86.7188
11 -86.8325 12 -86.4233 13 -86.6243 14 -85.8736 15 -86.6214
16 -86.5734 17 -86.3897 18 -86.7021 19 -86.0173 20 -86.5616
21 -85.9479 22 -87.0427 23 -86.7397 24 -86.5958 25 -86.3255
26 -72.7413 27 -72.7588 28 -72.8601 29 -72.7010 30 -72.5692
31 -72.4293 32 -72.7698 33 -72.7957 34 -72.8632 35 -72.7351
36 -72.6177 37 -72.5727 38 -72.5357 39 -72.8935 40 -72.6181
41 -72.7866 42 -72.4789 43 -72.7057 44 -72.6285 45 -72.7762
46 -72.7346 47 -73.0128 48 -72.8919 49 -72.1979 50 -72.8141
51 -72.8711 52 -72.7200 53 -72.7571 54 -72.7387 55 -73.1378
56 -73.0480 57 -49.8856 58 -50.2616 59 -50.0826 60 -49.9972
61 -50.9327 62 -49.9341 63 -50.2441 64 -64.9746 65 -64.9736
66 -64.8941 67 -64.7330 68 -64.7839 69 -65.3657 70 -64.7176
71 -65.1419 72 -30.1594 73 -35.8246 74 -35.9171 75 -35.6896
76 -35.7130 77 -36.2113 78 -35.5780 79 -34.3576 80 -34.4917
81 -34.1109 82 -34.3013 83 -34.1864 84 -34.3881 85 -34.3803
86 -34.3236 87 -34.5379 88 -34.3835 89 -34.3129 90 -34.0340
91 -34.2146 92 -34.2897 93 -35.5605 94 -35.4461
E-fermi : 4.2215 XC(G=0): -9.0396 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2457 2.00000
2 -18.0662 2.00000
3 -17.8618 2.00000
4 -17.7521 2.00000
5 -17.6526 2.00000
6 -17.6382 2.00000
7 -17.5545 2.00000
8 -17.4147 2.00000
9 -17.3199 2.00000
10 -17.2436 2.00000
11 -17.1815 2.00000
12 -17.1465 2.00000
13 -17.0257 2.00000
14 -16.9131 2.00000
15 -16.8801 2.00000
16 -16.8465 2.00000
17 -16.8003 2.00000
18 -16.7454 2.00000
19 -16.6505 2.00000
20 -16.6272 2.00000
21 -16.5731 2.00000
22 -16.5294 2.00000
23 -16.4827 2.00000
24 -16.4355 2.00000
25 -16.3803 2.00000
26 -16.3655 2.00000
27 -16.3304 2.00000
28 -16.3124 2.00000
29 -16.2561 2.00000
30 -16.2348 2.00000
31 -16.0809 2.00000
32 -14.2577 2.00000
33 -13.4574 2.00000
34 -13.4218 2.00000
35 -13.0712 2.00000
36 -13.0456 2.00000
37 -12.8582 2.00000
38 -12.7782 2.00000
39 -12.6027 2.00000
40 -10.0822 2.00000
41 -9.8998 2.00000
42 -9.6776 2.00000
43 -9.4688 2.00000
44 -9.2709 2.00000
45 -9.1537 2.00000
46 -8.5813 2.00000
47 -7.4697 2.00000
48 -7.2326 2.00000
49 -6.9882 2.00000
50 -6.8577 2.00000
51 -6.7579 2.00000
52 -6.6396 2.00000
53 -6.5675 2.00000
54 -6.5311 2.00000
55 -6.3291 2.00000
56 -6.1510 2.00000
57 -6.0922 2.00000
58 -5.9934 2.00000
59 -5.8313 2.00000
60 -5.6393 2.00000
61 -5.4658 2.00000
62 -5.3389 2.00000
63 -5.2615 2.00000
64 -5.0836 2.00000
65 -4.9646 2.00000
66 -4.8536 2.00000
67 -4.8060 2.00000
68 -4.6743 2.00000
69 -4.5642 2.00000
70 -4.5327 2.00000
71 -4.4947 2.00000
72 -4.3447 2.00000
73 -4.3309 2.00000
74 -4.2095 2.00000
75 -4.1723 2.00000
76 -4.0834 2.00000
77 -4.0180 2.00000
78 -4.0030 2.00000
79 -3.9338 2.00000
80 -3.8384 2.00000
81 -3.7998 2.00000
82 -3.7655 2.00000
83 -3.6292 2.00000
84 -3.6117 2.00000
85 -3.5946 2.00000
86 -3.5528 2.00000
87 -3.4059 2.00000
88 -3.3862 2.00000
89 -3.3192 2.00000
90 -3.2775 2.00000
91 -3.2482 2.00000
92 -3.1465 2.00000
93 -3.0528 2.00000
94 -2.9828 2.00000
95 -2.9766 2.00000
96 -2.8437 2.00000
97 -2.8375 2.00000
98 -2.7761 2.00000
99 -2.7003 2.00000
100 -2.6290 2.00000
101 -2.6028 2.00000
102 -2.5788 2.00000
103 -2.4915 2.00000
104 -2.4506 2.00000
105 -2.3616 2.00000
106 -2.2660 2.00000
107 -2.2223 2.00000
108 -2.1521 2.00000
109 -2.1407 2.00000
110 -2.0818 2.00000
111 -2.0180 2.00000
112 -1.9059 2.00000
113 -1.8718 2.00000
114 -1.8211 2.00000
115 -1.8109 2.00000
116 -1.7369 2.00000
117 -1.7047 2.00000
118 -1.6319 2.00000
119 -1.6021 2.00000
120 -1.5499 2.00000
121 -1.5123 2.00000
122 -1.4502 2.00000
123 -1.4071 2.00000
124 -1.3204 2.00000
125 -1.3058 2.00000
126 -1.2905 2.00000
127 -1.2566 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.735 26.140 0.002 0.016 -0.003 0.004 0.030 -0.005
26.140 36.478 0.003 0.022 -0.004 0.006 0.041 -0.007
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4455.63028 -3931.06170 -3439.60787 549.97916 -252.38582 188.62896
Hartree 2431.74507 2705.74666 3039.27166 102.93747 -201.11875 60.53951
E(xc) -1642.89085 -1642.30525 -1642.71465 0.58227 -0.16911 0.64634
Local -3256.04064 -3983.49985 -4817.92935 -608.41802 454.41607 -229.45677
n-local -106.22485 -101.65195 -95.87772 14.70459 1.44411 -4.03346
augment 91.33639 89.08394 86.73109 -3.65881 -0.86560 -0.49051
Kinetic 6464.31360 6396.57459 6397.24226 -67.94905 -6.64916 -23.51416
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 3.9861081 10.2641109 4.4930935 -11.8223864 -5.3282662 -7.6800906
in kB 6.0894565 15.6801710 6.8639627 -18.0607012 -8.1398307 -11.7326416
external PRESSURE = 9.5445301 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.866E+01 0.329E+02 -.112E+01 0.524E+01 -.331E+02 0.401E+01 0.341E+01 0.273E+00 -.288E+01 -.156E-02 0.240E-02 -.257E-02
0.104E+02 -.215E+02 0.197E+02 -.158E+02 0.191E+02 -.216E+02 0.535E+01 0.244E+01 0.187E+01 0.365E-02 -.737E-03 0.117E-02
0.610E+02 -.741E+02 -.281E+02 -.614E+02 0.739E+02 0.272E+02 0.455E+00 0.223E+00 0.882E+00 0.503E-02 -.404E-02 0.341E-02
0.372E+01 0.230E+02 0.563E+01 -.140E+01 -.233E+02 -.703E+01 -.233E+01 0.233E+00 0.131E+01 0.148E-02 0.393E-02 -.238E-02
0.433E+02 -.404E+02 0.782E+02 -.408E+02 0.408E+02 -.825E+02 -.257E+01 -.387E+00 0.436E+01 -.110E-02 -.206E-02 0.902E-03
-.358E+02 -.346E+02 0.412E+01 0.363E+02 0.330E+02 -.664E+01 -.514E+00 0.160E+01 0.253E+01 0.426E-03 0.175E-02 0.957E-03
-.164E+02 0.485E+02 0.225E+02 0.144E+02 -.461E+02 -.221E+02 0.199E+01 -.233E+01 -.441E+00 0.294E-02 0.451E-03 0.108E-02
-.111E+02 0.486E+02 -.266E+01 0.678E+01 -.582E+02 0.351E+01 0.434E+01 0.966E+01 -.795E+00 -.839E-03 0.258E-02 -.477E-03
0.688E+02 0.655E+02 -.140E+02 -.738E+02 -.631E+02 0.203E+02 0.496E+01 -.231E+01 -.624E+01 0.101E-02 0.320E-02 0.360E-02
0.337E+02 -.611E+02 0.959E+02 -.307E+02 0.732E+02 -.101E+03 -.296E+01 -.121E+02 0.556E+01 0.279E-02 0.107E-02 0.749E-02
-.114E+03 -.152E+01 -.803E+02 0.109E+03 0.995E+01 0.939E+02 0.454E+01 -.845E+01 -.136E+02 -.281E-02 0.346E-02 0.164E-02
-.241E+02 -.747E+01 -.455E+02 0.240E+02 0.873E+01 0.410E+02 0.198E+00 -.136E+01 0.457E+01 -.138E-02 0.455E-03 0.443E-02
-.792E+02 -.572E+02 -.624E+02 0.788E+02 0.517E+02 0.715E+02 0.415E+00 0.544E+01 -.917E+01 -.147E-02 -.262E-02 0.417E-05
0.279E+02 -.812E+01 0.122E+02 -.249E+02 0.412E+01 -.119E+02 -.289E+01 0.403E+01 -.293E+00 0.245E-02 0.493E-02 0.643E-02
0.800E+01 -.557E+02 -.749E+02 0.111E+02 0.465E+02 0.869E+02 -.192E+02 0.915E+01 -.118E+02 0.586E-03 -.830E-03 0.170E-02
0.116E+02 -.472E+02 -.782E+01 -.118E+02 0.495E+02 0.696E+01 0.174E+00 -.226E+01 0.821E+00 -.175E-03 -.164E-02 0.211E-02
-.297E+02 -.388E+02 0.536E+01 0.325E+02 0.449E+02 -.630E+01 -.284E+01 -.611E+01 0.901E+00 0.167E-03 0.469E-03 -.350E-03
0.206E+02 0.576E+02 0.315E+02 -.201E+02 -.632E+02 -.357E+02 -.535E+00 0.561E+01 0.425E+01 -.553E-04 0.624E-03 0.512E-03
-.694E+02 0.185E+02 -.120E+01 0.763E+02 -.195E+02 0.140E+00 -.686E+01 0.962E+00 0.116E+01 -.442E-04 0.629E-03 -.266E-04
0.820E+01 0.105E+02 -.494E+02 -.105E+02 -.119E+02 0.559E+02 0.232E+01 0.138E+01 -.660E+01 -.871E-03 0.110E-03 0.974E-03
-.155E+02 -.589E+02 0.323E+02 0.157E+02 0.639E+02 -.370E+02 -.125E+00 -.505E+01 0.464E+01 -.160E-03 -.631E-03 -.357E-03
0.361E+02 -.352E+02 0.564E+01 -.404E+02 0.408E+02 -.454E+01 0.423E+01 -.556E+01 -.104E+01 0.863E-03 -.322E-03 0.590E-03
-.883E+01 0.237E+02 0.393E+02 0.945E+01 -.255E+02 -.442E+02 -.577E+00 0.184E+01 0.493E+01 -.219E-03 0.594E-03 -.703E-03
0.105E+01 -.369E+02 -.228E+02 0.215E+00 0.400E+02 0.266E+02 -.128E+01 -.307E+01 -.397E+01 0.662E-03 -.903E-04 0.940E-03
0.166E+02 -.276E+02 0.141E+02 -.195E+02 0.314E+02 -.168E+02 0.302E+01 -.390E+01 0.269E+01 0.330E-03 0.161E-03 -.564E-03
0.277E+02 -.757E+01 0.228E+02 -.319E+02 0.102E+02 -.251E+02 0.420E+01 -.263E+01 0.238E+01 0.476E-03 0.338E-03 -.204E-03
0.127E+02 -.315E+02 0.143E+02 -.117E+02 0.371E+02 -.143E+02 -.100E+01 -.568E+01 0.105E+00 -.462E-03 -.113E-03 0.483E-03
-.150E+02 -.579E+01 -.388E+02 0.167E+02 0.626E+01 0.438E+02 -.175E+01 -.435E+00 -.506E+01 0.441E-03 0.479E-03 0.518E-03
-.391E+02 0.133E+02 -.133E+02 0.439E+02 -.146E+02 0.153E+02 -.482E+01 0.130E+01 -.202E+01 0.719E-03 -.983E-04 0.416E-03
-.299E+02 -.166E+02 -.917E+01 0.344E+02 0.196E+02 0.103E+02 -.448E+01 -.299E+01 -.118E+01 -.319E-04 0.305E-03 -.761E-03
-.377E+02 0.195E+02 0.128E+02 0.423E+02 -.214E+02 -.139E+02 -.457E+01 0.188E+01 0.109E+01 0.303E-03 0.454E-03 0.606E-03
0.148E+02 -.135E+02 -.413E+02 -.158E+02 0.136E+02 0.465E+02 0.911E+00 -.742E-01 -.523E+01 0.104E-02 -.463E-03 0.326E-03
0.126E+02 0.350E+02 -.175E+02 -.145E+02 -.394E+02 0.201E+02 0.193E+01 0.445E+01 -.266E+01 0.380E-03 0.400E-03 -.668E-03
0.463E+02 -.762E+01 0.343E+02 -.506E+02 0.695E+01 -.372E+02 0.436E+01 0.636E+00 0.290E+01 -.949E-04 -.316E-03 0.305E-03
-.550E+01 -.477E+02 0.149E+02 0.373E+01 0.527E+02 -.164E+02 0.179E+01 -.504E+01 0.151E+01 -.214E-03 0.458E-03 0.518E-03
0.113E+02 0.384E+02 0.221E+02 -.128E+02 -.427E+02 -.250E+02 0.152E+01 0.431E+01 0.284E+01 0.507E-03 -.179E-03 -.263E-03
0.368E+02 -.611E+02 -.372E+02 -.400E+02 0.666E+02 0.402E+02 0.316E+01 -.552E+01 -.292E+01 -.430E-03 -.124E-03 0.633E-03
0.289E+02 0.271E+02 0.512E+02 -.308E+02 -.305E+02 -.552E+02 0.193E+01 0.347E+01 0.399E+01 0.788E-03 -.244E-03 0.677E-03
-----------------------------------------------------------------------------------------------
0.365E+02 -.108E+03 -.303E+02 -.192E-12 0.529E-12 -.711E-13 -.365E+02 0.108E+03 0.303E+02 -.448E-02 0.130E-02 0.203E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.51609 6.29181 8.58231 -0.093365 0.094540 -0.100418
7.78056 5.65546 7.93261 0.022898 -0.027293 -0.145760
3.84726 4.38962 -0.05447 -0.112240 -0.001504 0.056845
2.02543 8.11869 2.41294 -0.018536 0.000231 0.027967
6.79345 8.35838 0.35835 -0.060560 -0.046999 -0.047832
5.98342 5.54096 6.48917 -0.123020 0.011181 0.017369
2.23813 1.29874 5.15119 -0.012890 -0.054082 -0.077790
5.41803 4.61046 2.63342 -0.015273 0.021958 0.075889
5.37845 1.04830 9.45234 0.004320 -0.022081 -0.037023
0.19009 4.88002 5.49163 -0.046184 0.009343 -0.007623
4.46955 0.08403 6.88683 0.045265 -0.058310 -0.009952
2.15770 2.58474 9.94638 0.040385 -0.118471 -0.086860
9.85669 1.29583 9.02222 -0.027820 -0.054862 -0.016760
8.70216 8.76713 4.22083 0.045549 0.028214 -0.030361
5.86438 1.68503 2.20147 -0.009592 0.046390 0.054246
9.86595 6.91962 0.55266 -0.012623 -0.015172 0.016853
8.75732 3.61275 7.60376 -0.032146 0.015449 -0.050721
6.16062 2.57026 7.06944 -0.025729 -0.093548 0.026629
1.21274 2.02814 2.41968 -0.010189 -0.005985 0.024749
5.78668 8.21190 5.31800 -0.013998 -0.009080 -0.007850
0.23263 9.67653 6.58276 0.048095 -0.024084 0.019149
4.89432 9.02712 2.63458 -0.046430 -0.070034 -0.042526
0.19113 7.02100 7.69138 -0.051755 -0.039178 0.004961
8.43271 5.77486 3.15740 0.036168 0.006742 0.048986
9.12361 1.17434 1.85698 -0.019796 0.009996 0.066975
5.69871 7.44578 9.70230 0.124269 -0.039770 -0.017982
4.12825 5.51469 8.98020 -0.060858 -0.028633 0.066950
5.08867 4.52272 1.00606 0.089688 -0.001990 0.070798
2.00273 1.08007 3.54011 0.062715 -0.000178 0.004241
2.13726 1.62166 1.10949 0.052699 -0.037612 0.012885
3.65209 2.91988 9.30362 -0.019657 -0.113568 -0.030925
5.46756 3.95364 6.57257 -0.053972 -0.056930 -0.016242
6.16850 8.33776 1.88633 -0.025453 -0.025961 -0.062792
6.14558 6.62299 5.25636 0.046549 -0.018039 0.002366
4.19129 0.40077 8.47281 -0.020556 -0.051217 -0.065227
5.02063 1.52854 0.80418 0.043691 0.063966 0.070154
8.51643 7.37129 3.42683 -0.017022 0.094999 0.016877
6.08335 2.33434 8.68083 0.053184 0.048887 -0.010715
5.51443 1.25764 6.35626 -0.078845 -0.072332 0.019839
0.29069 6.39534 9.22710 0.048850 -0.001481 0.044436
1.26269 1.76490 8.85443 0.064835 0.019210 -0.064635
8.70335 7.02767 7.48449 -0.056526 0.009719 0.047649
1.00575 7.80413 1.13427 0.035869 0.063931 0.019493
7.73724 2.66961 6.68583 0.042022 0.000459 -0.010072
9.08481 2.75679 8.96834 -0.044129 -0.013438 0.082503
6.91446 5.26805 2.81314 0.030173 -0.023929 -0.002674
4.66179 8.37855 4.12391 0.037589 0.021217 -0.009655
5.08667 8.70941 6.74157 0.003993 0.026487 -0.043845
9.90570 8.66806 5.35164 -0.050982 0.083867 0.050083
3.48983 8.75996 1.81892 -0.051795 0.092635 -0.032570
5.41024 0.36352 3.03259 0.036905 -0.025540 -0.056005
0.77630 6.05837 6.48046 -0.037356 -0.013316 0.019280
10.03695 3.67249 6.57627 0.086512 -0.023218 0.038704
9.01295 5.09743 4.55910 0.008702 -0.009806 0.075525
3.04241 2.75462 5.32105 0.000908 0.006061 0.006490
9.57102 0.63536 0.34391 -0.022819 -0.046492 0.049611
6.68891 9.93112 9.58104 -0.014957 0.083586 0.011032
9.38318 -0.05440 3.17110 -0.034934 0.003561 -0.004156
2.07192 4.32156 0.48086 0.046605 0.087613 -0.005051
9.14896 0.11321 7.79499 -0.004917 -0.026631 -0.092081
4.01260 5.51408 3.46190 0.001937 0.015474 -0.016026
7.22839 9.28898 5.15420 0.021089 0.023345 0.008572
9.52604 5.46237 1.68527 -0.003214 0.042389 -0.076723
8.49538 7.96995 0.34747 -0.014324 0.077005 0.059723
3.19245 0.03554 5.77374 -0.029493 0.024659 0.056957
1.42659 4.38664 4.44884 0.058421 0.008629 0.016242
1.06767 8.51920 7.58841 -0.100955 -0.017148 -0.002650
5.35212 2.99213 3.15853 0.076710 -0.098387 0.039649
7.56187 1.90772 1.78487 0.034406 -0.034583 -0.049925
0.77380 1.03989 5.95959 0.100994 0.040062 0.002096
3.76913 5.13572 4.88421 -0.090504 0.018151 0.126038
2.75336 4.04021 4.93418 -0.016680 0.042153 -0.032512
8.92293 8.89985 0.20235 0.034622 0.048056 -0.038947
3.27271 9.38185 5.15647 -0.009459 0.022154 -0.009603
2.06080 8.35921 7.40551 0.003115 0.009514 0.101055
5.02302 2.79541 4.10542 0.013766 -0.064282 -0.048263
7.57465 2.66680 1.08697 0.039078 -0.021375 -0.019395
0.14745 1.83387 6.11423 0.005800 0.011255 0.060349
6.81110 9.54913 8.55488 0.040277 0.034774 0.010410
9.64066 0.61990 4.01950 -0.010125 0.040465 -0.097994
1.48319 5.08554 10.12648 0.068492 -0.068324 -0.063485
8.30641 0.63238 7.32659 0.017536 0.019111 0.018786
4.20143 6.58600 3.42770 0.047070 -0.005556 0.014712
7.58085 9.37376 6.19125 -0.040573 0.035101 -0.039642
0.35232 5.20608 2.09776 -0.050006 0.005972 0.047457
7.57690 0.36097 9.80879 0.022252 0.042180 -0.034371
0.22324 9.69598 2.91243 -0.024873 -0.037180 0.011996
1.88004 4.32734 1.56288 -0.046096 -0.004133 -0.097169
8.77306 9.39915 8.33246 -0.008437 0.015112 0.020207
3.10395 5.36142 2.84128 0.075180 -0.033866 0.040991
6.88225 0.12057 4.84917 0.015319 0.024538 0.005723
9.20826 4.58168 1.10904 -0.053642 0.022235 -0.058484
3.28589 5.94426 5.29707 -0.028239 0.063152 0.024744
1.07625 3.69658 3.72357 0.019044 0.019868 0.056049
-----------------------------------------------------------------------------------
total drift: -0.005640 0.022773 0.055955
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -630.0920524593 eV
energy without entropy= -630.0361995031 energy(sigma->0) = -630.07343481
d Force = 0.2166318E-01[ 0.130E-01, 0.303E-01] d Energy = 0.2168403E-01-0.209E-04
d Force =-0.5644597E+01[-0.552E+01,-0.577E+01] d Ewald =-0.5644910E+01 0.313E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.021684 1 .order -0.021663 -0.030283 -0.013044
(g-gl).g = 0.578E-01 g.g = 0.562E-01 gl.gl = 0.576E-01
g(Force) = 0.562E-01 g(Stress)= 0.000E+00 ortho = 0.107E-03
gamma = 1.00371
trial = 0.53812
opt step = 0.94528 (harmonic = 0.94528) maximal distance =0.05039950
next E = -630.096966 (d E = -0.02660)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.7484343E-02 (-0.7166144E+00)
number of electron 379.0000032 magnetization
augmentation part 18.6760894 magnetization
free energy = -0.630084573501E+03 energy without entropy= -0.630028703632E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 2) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) :-0.1383650E-01 (-0.1602333E-01)
number of electron 379.0000032 magnetization
augmentation part 18.6784610 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8582
0.8582
free energy = -0.630098410004E+03 energy without entropy= -0.630042539981E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 3) ---------------------------------------
eigenvalue-minimisations : 4544
total energy-change (2. order) : 0.8540908E-03 (-0.3323680E-03)
number of electron 379.0000032 magnetization
augmentation part 18.6769274 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3964
1.0291 1.7636
free energy = -0.630097555913E+03 energy without entropy= -0.630041686810E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 4) ---------------------------------------
eigenvalue-minimisations : 4496
total energy-change (2. order) : 0.3205473E-03 (-0.2604465E-03)
number of electron 379.0000032 magnetization
augmentation part 18.6755100 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2871
2.1103 0.8755 0.8755
free energy = -0.630097235366E+03 energy without entropy= -0.630041367313E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 5) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) :-0.1056204E-04 (-0.5575527E-04)
number of electron 379.0000032 magnetization
augmentation part 18.6758861 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2893
2.3563 0.8632 0.9688 0.9688
free energy = -0.630097245928E+03 energy without entropy= -0.630041377855E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 6) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.4100599E-05 (-0.2569573E-04)
number of electron 379.0000032 magnetization
augmentation part 18.6761788 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2744
2.3543 1.0203 1.0203 0.9886 0.9886
free energy = -0.630097241828E+03 energy without entropy= -0.630041373768E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 7) ---------------------------------------
eigenvalue-minimisations : 2752
total energy-change (2. order) : 0.3215227E-05 (-0.2242904E-05)
number of electron 379.0000032 magnetization
augmentation part 18.6761788 magnetization
free energy = -0.630097238612E+03 energy without entropy= -0.630041370488E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.1551 2 -85.2412 3 -86.4858 4 -86.1443 5 -86.3936
6 -86.0368 7 -86.4559 8 -86.2709 9 -86.4921 10 -86.7165
11 -86.8277 12 -86.4225 13 -86.6306 14 -85.8852 15 -86.6209
16 -86.5612 17 -86.3937 18 -86.7054 19 -86.0114 20 -86.5719
21 -85.9558 22 -87.0398 23 -86.7430 24 -86.5706 25 -86.3256
26 -72.7235 27 -72.7404 28 -72.8461 29 -72.6885 30 -72.5619
31 -72.4313 32 -72.7730 33 -72.7805 34 -72.8582 35 -72.7391
36 -72.6182 37 -72.5646 38 -72.5330 39 -72.8892 40 -72.6128
41 -72.7952 42 -72.4882 43 -72.6936 44 -72.6319 45 -72.7881
46 -72.7179 47 -73.0067 48 -72.8923 49 -72.2088 50 -72.8302
51 -72.8705 52 -72.7225 53 -72.7639 54 -72.7296 55 -73.1523
56 -73.0560 57 -49.8869 58 -50.2646 59 -50.0853 60 -49.9981
61 -50.9433 62 -49.9500 63 -50.2273 64 -64.9643 65 -64.9824
66 -64.8974 67 -64.7355 68 -64.7801 69 -65.3605 70 -64.7267
71 -65.1931 72 -30.1789 73 -35.8268 74 -35.9181 75 -35.7229
76 -35.6950 77 -36.2086 78 -35.6097 79 -34.3550 80 -34.4897
81 -34.0985 82 -34.2909 83 -34.1934 84 -34.3923 85 -34.3662
86 -34.3342 87 -34.5382 88 -34.3859 89 -34.3142 90 -34.0436
91 -34.2161 92 -34.2744 93 -35.5573 94 -35.4573
E-fermi : 4.2291 XC(G=0): -9.0392 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2455 2.00000
2 -18.0666 2.00000
3 -17.8670 2.00000
4 -17.7531 2.00000
5 -17.6586 2.00000
6 -17.6354 2.00000
7 -17.5520 2.00000
8 -17.4137 2.00000
9 -17.3124 2.00000
10 -17.2387 2.00000
11 -17.1812 2.00000
12 -17.1444 2.00000
13 -17.0212 2.00000
14 -16.9148 2.00000
15 -16.8796 2.00000
16 -16.8475 2.00000
17 -16.7914 2.00000
18 -16.7438 2.00000
19 -16.6488 2.00000
20 -16.6219 2.00000
21 -16.5781 2.00000
22 -16.5278 2.00000
23 -16.4852 2.00000
24 -16.4306 2.00000
25 -16.3806 2.00000
26 -16.3612 2.00000
27 -16.3180 2.00000
28 -16.3120 2.00000
29 -16.2580 2.00000
30 -16.2338 2.00000
31 -16.0821 2.00000
32 -14.2822 2.00000
33 -13.4681 2.00000
34 -13.4143 2.00000
35 -13.0654 2.00000
36 -13.0490 2.00000
37 -12.8723 2.00000
38 -12.7712 2.00000
39 -12.6168 2.00000
40 -10.0849 2.00000
41 -9.9001 2.00000
42 -9.6660 2.00000
43 -9.4731 2.00000
44 -9.2674 2.00000
45 -9.1516 2.00000
46 -8.5884 2.00000
47 -7.4644 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4457.39665 -3925.93333 -3438.87084 555.64723 -253.02349 189.67063
Hartree 2428.66762 2708.67773 3043.49791 106.62511 -201.32773 61.32348
E(xc) -1642.89800 -1642.31562 -1642.71674 0.58427 -0.15919 0.63994
Local -3250.88681 -3991.26208 -4823.58865 -617.53206 455.25585 -231.38966
n-local -106.09070 -101.54443 -96.13740 14.73694 1.31677 -3.89423
augment 91.32244 89.08378 86.78598 -3.65331 -0.86751 -0.49408
Kinetic 6463.91017 6396.39755 6397.93312 -68.16049 -6.79104 -23.58522
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.0057417 10.4812743 4.2810426 -11.7523182 -5.5963305 -7.7291315
in kB 6.1194502 16.0119249 6.5400190 -17.9536601 -8.5493444 -11.8075598
external PRESSURE = 9.5571314 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.147E+02 -.122E+03 -.136E+03 -.227E+02 0.133E+03 0.160E+03 0.798E+01 -.108E+02 -.233E+02 -.453E-02 0.190E-03 -.269E-02
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0.144E+03 0.683E+02 -.186E+02 -.167E+03 -.773E+02 0.244E+02 0.231E+02 0.906E+01 -.575E+01 -.629E-02 0.662E-03 -.162E-02
0.546E+02 0.130E+03 -.123E+03 -.559E+02 -.148E+03 0.145E+03 0.140E+01 0.179E+02 -.222E+02 -.398E-02 0.453E-02 -.897E-03
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0.111E+03 0.448E+02 0.128E+03 -.117E+03 -.408E+02 -.153E+03 0.549E+01 -.385E+01 0.241E+02 -.258E-02 -.116E-02 -.109E-02
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0.245E+02 0.740E+02 0.344E+02 -.396E+02 -.825E+02 -.268E+02 0.152E+02 0.851E+01 -.740E+01 0.155E-02 -.681E-03 0.349E-02
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-.456E+02 0.661E+02 -.578E+02 0.494E+02 -.866E+02 0.591E+02 -.386E+01 0.204E+02 -.129E+01 0.635E-02 0.595E-03 -.127E-03
-.879E+01 0.331E+02 -.124E+01 0.536E+01 -.333E+02 0.413E+01 0.341E+01 0.262E+00 -.289E+01 -.140E-02 0.194E-02 -.225E-02
0.105E+02 -.215E+02 0.193E+02 -.159E+02 0.191E+02 -.211E+02 0.532E+01 0.242E+01 0.185E+01 0.315E-02 -.642E-03 0.927E-03
0.613E+02 -.746E+02 -.280E+02 -.617E+02 0.744E+02 0.271E+02 0.398E+00 0.277E+00 0.848E+00 0.407E-02 -.316E-02 0.259E-02
0.372E+01 0.231E+02 0.587E+01 -.142E+01 -.233E+02 -.725E+01 -.232E+01 0.217E+00 0.126E+01 0.136E-02 0.319E-02 -.191E-02
0.439E+02 -.403E+02 0.783E+02 -.413E+02 0.407E+02 -.827E+02 -.259E+01 -.376E+00 0.441E+01 -.938E-03 -.151E-02 0.709E-03
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0.695E+02 0.655E+02 -.142E+02 -.746E+02 -.633E+02 0.206E+02 0.500E+01 -.218E+01 -.632E+01 0.750E-03 0.231E-02 0.307E-02
0.337E+02 -.609E+02 0.951E+02 -.307E+02 0.731E+02 -.101E+03 -.291E+01 -.122E+02 0.545E+01 0.230E-02 0.938E-03 0.609E-02
-.114E+03 -.155E+01 -.795E+02 0.109E+03 0.994E+01 0.928E+02 0.472E+01 -.839E+01 -.133E+02 -.206E-02 0.280E-02 0.140E-02
-.249E+02 -.699E+01 -.458E+02 0.249E+02 0.817E+01 0.414E+02 0.484E-02 -.136E+01 0.448E+01 -.132E-02 0.379E-03 0.362E-02
-.794E+02 -.567E+02 -.627E+02 0.790E+02 0.512E+02 0.718E+02 0.444E+00 0.539E+01 -.922E+01 -.116E-02 -.218E-02 -.704E-04
0.276E+02 -.815E+01 0.126E+02 -.247E+02 0.402E+01 -.125E+02 -.279E+01 0.409E+01 -.171E+00 0.206E-02 0.374E-02 0.534E-02
0.903E+01 -.561E+02 -.753E+02 0.994E+01 0.472E+02 0.873E+02 -.191E+02 0.903E+01 -.118E+02 0.299E-03 -.530E-03 0.145E-02
0.123E+02 -.475E+02 -.829E+01 -.125E+02 0.498E+02 0.743E+01 0.181E+00 -.226E+01 0.815E+00 -.165E-03 -.132E-02 0.178E-02
-.297E+02 -.388E+02 0.565E+01 0.326E+02 0.450E+02 -.662E+01 -.287E+01 -.612E+01 0.930E+00 0.196E-03 0.383E-03 -.310E-03
0.207E+02 0.574E+02 0.316E+02 -.202E+02 -.629E+02 -.358E+02 -.530E+00 0.558E+01 0.427E+01 -.662E-04 0.470E-03 0.458E-03
-.699E+02 0.183E+02 -.222E+01 0.770E+02 -.193E+02 0.125E+01 -.695E+01 0.954E+00 0.105E+01 -.304E-04 0.516E-03 -.114E-04
0.830E+01 0.106E+02 -.491E+02 -.106E+02 -.120E+02 0.555E+02 0.234E+01 0.139E+01 -.655E+01 -.730E-03 0.713E-04 0.815E-03
-.156E+02 -.589E+02 0.322E+02 0.158E+02 0.639E+02 -.369E+02 -.137E+00 -.507E+01 0.465E+01 -.133E-03 -.514E-03 -.325E-03
0.359E+02 -.357E+02 0.520E+01 -.402E+02 0.414E+02 -.403E+01 0.423E+01 -.563E+01 -.109E+01 0.720E-03 -.287E-03 0.515E-03
-.888E+01 0.238E+02 0.393E+02 0.949E+01 -.256E+02 -.442E+02 -.583E+00 0.185E+01 0.492E+01 -.217E-03 0.492E-03 -.581E-03
0.961E+00 -.369E+02 -.228E+02 0.323E+00 0.400E+02 0.266E+02 -.130E+01 -.307E+01 -.396E+01 0.588E-03 -.868E-04 0.777E-03
0.166E+02 -.278E+02 0.140E+02 -.195E+02 0.316E+02 -.167E+02 0.300E+01 -.389E+01 0.266E+01 0.290E-03 0.182E-03 -.500E-03
0.274E+02 -.747E+01 0.230E+02 -.316E+02 0.101E+02 -.253E+02 0.418E+01 -.264E+01 0.239E+01 0.388E-03 0.293E-03 -.160E-03
0.128E+02 -.315E+02 0.146E+02 -.118E+02 0.372E+02 -.147E+02 -.998E+00 -.568E+01 0.144E+00 -.394E-03 -.638E-04 0.392E-03
-.150E+02 -.572E+01 -.388E+02 0.166E+02 0.619E+01 0.438E+02 -.173E+01 -.431E+00 -.506E+01 0.341E-03 0.409E-03 0.465E-03
-.392E+02 0.133E+02 -.133E+02 0.439E+02 -.146E+02 0.153E+02 -.482E+01 0.130E+01 -.202E+01 0.631E-03 -.497E-04 0.356E-03
-.301E+02 -.166E+02 -.917E+01 0.346E+02 0.196E+02 0.103E+02 -.449E+01 -.300E+01 -.118E+01 -.449E-04 0.230E-03 -.666E-03
-.377E+02 0.196E+02 0.128E+02 0.422E+02 -.215E+02 -.139E+02 -.455E+01 0.190E+01 0.111E+01 0.302E-03 0.346E-03 0.477E-03
0.150E+02 -.135E+02 -.413E+02 -.160E+02 0.135E+02 0.464E+02 0.920E+00 -.671E-01 -.523E+01 0.848E-03 -.360E-03 0.280E-03
0.127E+02 0.351E+02 -.173E+02 -.146E+02 -.395E+02 0.200E+02 0.194E+01 0.445E+01 -.264E+01 0.343E-03 0.340E-03 -.547E-03
0.463E+02 -.743E+01 0.343E+02 -.506E+02 0.674E+01 -.371E+02 0.434E+01 0.661E+00 0.290E+01 -.722E-04 -.227E-03 0.248E-03
-.565E+01 -.476E+02 0.149E+02 0.390E+01 0.526E+02 -.164E+02 0.177E+01 -.503E+01 0.151E+01 -.205E-03 0.381E-03 0.462E-03
0.112E+02 0.384E+02 0.222E+02 -.128E+02 -.427E+02 -.251E+02 0.151E+01 0.430E+01 0.286E+01 0.432E-03 -.145E-03 -.241E-03
0.372E+02 -.609E+02 -.367E+02 -.404E+02 0.664E+02 0.395E+02 0.317E+01 -.546E+01 -.284E+01 -.371E-03 -.345E-04 0.542E-03
0.290E+02 0.273E+02 0.513E+02 -.309E+02 -.308E+02 -.553E+02 0.194E+01 0.350E+01 0.402E+01 0.661E-03 -.183E-03 0.581E-03
-----------------------------------------------------------------------------------------------
0.382E+02 -.108E+03 -.297E+02 -.515E-12 0.107E-12 0.639E-12 -.383E+02 0.108E+03 0.297E+02 -.384E-02 0.499E-03 0.155E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.52518 6.28696 8.58190 -0.147890 0.138188 -0.004572
7.77052 5.65656 7.91041 0.058210 -0.013802 -0.118020
3.85215 4.38568 -0.05244 -0.071785 0.015516 0.070472
2.02609 8.11546 2.40721 -0.079670 -0.021560 0.035314
6.79147 8.35920 0.35799 -0.061814 -0.054671 -0.002569
5.95995 5.54250 6.48045 -0.098151 0.009710 -0.023426
2.24077 1.30000 5.15280 -0.057003 -0.046532 -0.167400
5.42213 4.60726 2.63515 -0.007679 0.087220 0.050115
5.37745 1.04787 9.45112 -0.002613 0.010419 0.015320
0.18827 4.88024 5.49524 -0.050209 0.001953 -0.073329
4.47034 0.08273 6.88492 0.096179 -0.021899 0.027605
2.15760 2.58356 9.94763 0.049615 -0.122074 -0.059078
9.85339 1.29855 9.02570 -0.048217 -0.054185 -0.050999
8.70373 8.76803 4.22254 0.050594 -0.097228 -0.124852
5.86183 1.68307 2.20009 0.017213 0.093410 0.082176
9.86395 6.91874 0.55039 -0.017259 -0.015870 0.052825
8.75519 3.61492 7.60863 -0.034732 0.038510 -0.094911
6.16051 2.57045 7.07024 -0.047853 -0.104891 0.047432
1.21170 2.02493 2.41738 0.018531 -0.000735 0.052660
5.78619 8.21125 5.31484 -0.056735 0.027716 -0.033798
0.23168 9.67949 6.58414 0.057343 -0.007831 0.036984
4.88967 9.02737 2.63292 0.053324 -0.070601 -0.037808
0.18876 7.02280 7.69181 -0.079580 -0.069109 0.023370
8.43454 5.77501 3.15903 0.033382 -0.100819 -0.008393
9.12325 1.17147 1.85710 -0.052868 0.040346 0.091632
5.69863 7.44652 9.70150 0.117604 -0.080811 -0.072148
4.13633 5.51273 8.98526 -0.076656 -0.054301 0.054580
5.09537 4.52003 1.00785 0.057690 -0.028162 0.035966
2.00203 1.07834 3.53983 0.071017 0.010124 0.072501
2.13745 1.61615 1.10795 0.041601 -0.024801 0.023697
3.65087 2.91750 9.30341 -0.000027 -0.108183 -0.050815
5.46221 3.95016 6.56980 -0.046226 -0.102796 -0.000141
6.16748 8.33781 1.88830 -0.038737 -0.002878 -0.098420
6.14362 6.62262 5.24790 0.046683 0.008306 0.004495
4.19310 0.40066 8.47062 -0.060056 -0.065299 -0.069565
5.01619 1.52788 0.80430 0.063043 0.044313 0.029941
8.52323 7.36707 3.42695 -0.011478 0.344753 0.117643
6.08236 2.33545 8.68298 0.051934 0.062466 -0.050698
5.51896 1.25508 6.35718 -0.092133 -0.070535 0.021876
0.29160 6.39337 9.22631 0.030077 0.001724 0.021983
1.25834 1.76712 8.85745 0.077344 0.036775 -0.093704
8.69981 7.03086 7.48662 -0.052596 0.001881 0.033056
1.00212 7.80609 1.12965 0.082029 0.081984 0.044716
7.73738 2.67050 6.69061 0.044850 0.010809 -0.041156
9.07831 2.75926 8.97197 -0.000479 -0.054461 0.142930
6.91685 5.26947 2.81122 0.014565 -0.037424 0.010003
4.65794 8.37782 4.12099 0.054400 0.023373 0.050306
5.08578 8.70956 6.73958 0.048470 -0.031184 -0.081637
9.90718 8.67007 5.35306 -0.055836 0.091503 0.060894
3.48841 8.75785 1.81582 -0.058997 0.111971 -0.072504
5.40568 0.36428 3.03321 0.021617 -0.064918 -0.061372
0.77141 6.06188 6.47854 -0.019004 0.029590 0.052742
10.03863 3.67742 6.58531 0.065999 -0.055030 0.042935
9.01179 5.09442 4.55968 0.042441 -0.035435 0.117505
3.04699 2.75662 5.31486 0.004079 -0.021948 0.032906
9.57402 0.63421 0.34585 -0.046882 -0.053617 0.025705
6.68785 9.93238 9.58127 -0.020365 0.049279 -0.008389
9.38617 -0.05664 3.17043 -0.037641 0.003030 0.009387
2.07832 4.31815 0.48691 -0.007001 0.155134 -0.041341
9.14708 0.11804 7.79529 -0.020594 -0.018406 -0.120208
4.01447 5.51157 3.45905 0.019303 0.010182 -0.055074
7.22880 9.28921 5.15218 -0.008353 0.039993 0.033158
9.52802 5.46224 1.68636 -0.011480 0.051057 -0.101243
8.49327 7.97058 0.34962 -0.013256 0.029547 0.042426
3.19376 0.03555 5.77450 -0.073875 0.030543 0.001622
1.42728 4.38854 4.45329 0.077996 0.021247 0.051532
1.06256 8.52102 7.59114 -0.195071 0.000586 0.023647
5.35571 2.99172 3.16110 0.059949 -0.182625 0.096010
7.56068 1.90639 1.78504 0.051452 -0.079772 -0.040011
0.77546 1.04305 5.96255 0.200686 -0.038334 -0.031224
3.77254 5.13925 4.88324 -0.159131 0.148126 0.210049
2.75693 4.04344 4.93454 -0.074345 0.011463 -0.043905
8.92229 8.89798 0.20055 0.045299 0.081096 -0.040062
3.27380 9.38426 5.15304 -0.005109 0.032284 0.008648
2.05647 8.36432 7.42722 0.116343 0.003215 0.079650
5.02157 2.79316 4.10761 0.036374 -0.053023 -0.113445
7.57516 2.66573 1.08824 0.036281 -0.005172 -0.031027
0.15579 1.83744 6.12344 -0.067286 0.095343 0.076687
6.81135 9.54838 8.55540 0.031176 0.044969 0.023645
9.64736 0.61808 4.01800 -0.011279 0.028771 -0.108701
1.48979 5.08633 10.13459 0.095485 -0.107479 -0.041124
8.30702 0.63972 7.32307 0.031795 -0.002588 0.039777
4.20198 6.58344 3.41803 0.041664 -0.001485 0.023465
7.57920 9.37316 6.19088 -0.046413 0.034585 -0.060508
0.35445 5.20631 2.09841 -0.045932 0.006723 0.039958
7.57493 0.36244 9.80725 0.048171 0.055865 -0.019775
0.22402 9.69051 2.90733 -0.033382 -0.030054 0.019506
1.88542 4.32256 1.56849 -0.043661 -0.004331 -0.087345
8.77001 9.40254 8.32983 -0.013707 0.024733 0.019745
3.10638 5.35303 2.83809 0.093195 -0.028732 0.066997
6.88503 0.12277 4.84704 0.019659 -0.010466 0.014880
9.21101 4.58400 1.10630 -0.056487 0.004324 -0.045233
3.28123 5.95034 5.29003 0.026329 -0.029639 -0.021824
1.07761 3.69953 3.72873 0.016536 0.001040 0.038679
-----------------------------------------------------------------------------------
total drift: -0.011957 0.008014 0.029022
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -630.0972386124 eV
energy without entropy= -630.0413704884 energy(sigma->0) = -630.07861590
d Force = 0.5033430E-02[ 0.197E-03, 0.987E-02] d Energy = 0.5186153E-02-0.153E-03
d Force =-0.4098963E+01[-0.402E+01,-0.417E+01] d Ewald =-0.4099065E+01 0.102E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.5296337E-02 (-0.1558349E+01)
number of electron 379.0000022 magnetization
augmentation part 18.6750593 magnetization
free energy = -0.630091945490E+03 energy without entropy= -0.630036048494E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 2) ---------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) :-0.2984049E-01 (-0.3472984E-01)
number of electron 379.0000022 magnetization
augmentation part 18.6791179 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8675
0.8675
free energy = -0.630121785980E+03 energy without entropy= -0.630065888640E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 3) ---------------------------------------
eigenvalue-minimisations : 4568
total energy-change (2. order) : 0.2034799E-02 (-0.7321002E-03)
number of electron 379.0000022 magnetization
augmentation part 18.6764589 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4114
1.0262 1.7966
free energy = -0.630119751182E+03 energy without entropy= -0.630063855510E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 4) ---------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) : 0.8104316E-03 (-0.5360014E-03)
number of electron 379.0000022 magnetization
augmentation part 18.6738261 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3009
2.1285 0.8870 0.8870
free energy = -0.630118940750E+03 energy without entropy= -0.630063047199E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 5) ---------------------------------------
eigenvalue-minimisations : 4496
total energy-change (2. order) :-0.5378257E-04 (-0.1268898E-03)
number of electron 379.0000022 magnetization
augmentation part 18.6745205 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2744
2.3179 0.8581 0.9607 0.9607
free energy = -0.630118994533E+03 energy without entropy= -0.630063101242E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 6) ---------------------------------------
eigenvalue-minimisations : 4440
total energy-change (2. order) : 0.1034790E-04 (-0.4557506E-04)
number of electron 379.0000022 magnetization
augmentation part 18.6749755 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2776
2.3338 1.0568 1.0568 0.9704 0.9704
free energy = -0.630118984185E+03 energy without entropy= -0.630063090824E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 7) ---------------------------------------
eigenvalue-minimisations : 3624
total energy-change (2. order) : 0.6871123E-05 (-0.4168205E-05)
number of electron 379.0000022 magnetization
augmentation part 18.6749755 magnetization
free energy = -0.630118977314E+03 energy without entropy= -0.630063083888E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.1472 2 -85.2326 3 -86.4914 4 -86.1371 5 -86.3911
6 -86.0371 7 -86.4354 8 -86.2879 9 -86.5032 10 -86.7319
11 -86.8041 12 -86.4167 13 -86.6317 14 -85.8636 15 -86.6138
16 -86.5660 17 -86.3960 18 -86.7055 19 -86.0155 20 -86.5632
21 -85.9385 22 -87.0368 23 -86.7346 24 -86.6181 25 -86.3204
26 -72.7341 27 -72.7177 28 -72.8382 29 -72.6860 30 -72.5542
31 -72.4296 32 -72.7541 33 -72.7850 34 -72.8405 35 -72.7395
36 -72.6128 37 -72.5809 38 -72.5352 39 -72.8893 40 -72.6051
41 -72.7914 42 -72.4993 43 -72.6884 44 -72.6295 45 -72.7780
46 -72.7440 47 -73.0031 48 -72.8910 49 -72.1921 50 -72.8353
51 -72.8499 52 -72.7202 53 -72.7696 54 -72.7771 55 -73.1356
56 -73.0468 57 -49.8920 58 -50.2572 59 -50.0895 60 -49.9875
61 -50.9818 62 -49.9318 63 -50.2496 64 -64.9535 65 -64.9548
66 -64.9178 67 -64.7268 68 -64.7841 69 -65.3575 70 -64.7130
71 -65.2635 72 -30.1934 73 -35.8043 74 -35.8878 75 -35.6756
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4458.59830 -3925.36388 -3433.86688 560.14931 -248.03842 191.42115
Hartree 2426.66089 2710.04024 3048.75643 110.46720 -200.05115 62.27293
E(xc) -1642.87231 -1642.28361 -1642.71240 0.59577 -0.16043 0.63282
Local -3247.40346 -3993.33713 -4833.99716 -625.79773 449.47061 -234.09879
n-local -105.99314 -101.79723 -96.13345 14.63681 1.50386 -3.76090
augment 91.31297 89.09674 86.79769 -3.64259 -0.90392 -0.50521
Kinetic 6463.34024 6396.37407 6398.31469 -68.38220 -7.25475 -23.65463
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 3.8245501 10.1068694 4.5365796 -11.9734328 -5.4342102 -7.6926367
in kB 5.8426492 15.4399579 6.9303951 -18.2914502 -8.3016782 -11.7518079
external PRESSURE = 9.4043341 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.465E+02 -.707E+01 0.343E+02 -.508E+02 0.633E+01 -.371E+02 0.438E+01 0.709E+00 0.293E+01 -.120E-03 -.883E-05 -.364E-03
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0.111E+02 0.383E+02 0.222E+02 -.127E+02 -.425E+02 -.251E+02 0.151E+01 0.428E+01 0.288E+01 -.460E-04 0.714E-03 0.626E-03
0.380E+02 -.613E+02 -.361E+02 -.413E+02 0.670E+02 0.389E+02 0.327E+01 -.555E+01 -.279E+01 -.256E-03 -.971E-03 -.475E-03
0.291E+02 0.275E+02 0.515E+02 -.310E+02 -.310E+02 -.555E+02 0.195E+01 0.352E+01 0.405E+01 0.175E-04 0.120E-02 -.292E-03
-----------------------------------------------------------------------------------------------
0.382E+02 -.108E+03 -.303E+02 0.203E-12 0.103E-12 0.178E-12 -.382E+02 0.108E+03 0.303E+02 0.195E-03 0.731E-02 0.260E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.53365 6.28403 8.58124 -0.214035 0.043490 0.004070
7.75840 5.65770 7.87709 0.002779 0.015173 -0.059897
3.85691 4.38072 -0.04781 0.028554 -0.030175 0.056801
2.02487 8.11050 2.40034 -0.077267 -0.022126 0.056199
6.78716 8.35888 0.35744 0.043544 0.023739 0.019621
5.92544 5.54485 6.46797 -0.074300 -0.046382 -0.059205
2.24285 1.30048 5.15057 0.035381 0.017402 -0.096490
5.42751 4.60520 2.63882 0.002856 -0.042613 0.019614
5.37603 1.04756 9.44987 -0.049261 0.089761 0.048649
0.18446 4.88060 5.49820 0.103016 -0.018871 0.029857
4.47396 0.08037 6.88305 -0.002437 -0.023278 -0.035185
2.15879 2.57874 9.94777 0.046848 -0.036906 0.026126
9.84764 1.30081 9.02907 0.003577 -0.030984 -0.047745
8.70720 8.76668 4.22158 0.020168 0.087441 0.046033
5.85882 1.68287 2.20038 0.076773 -0.001489 0.058291
9.86076 6.91713 0.54870 0.024676 0.082387 0.027090
8.75136 3.61890 7.61275 0.014822 -0.027617 0.000288
6.15910 2.56793 7.07257 -0.013986 -0.044796 -0.032308
1.21078 2.02054 2.41563 0.073162 -0.002594 0.067686
5.78404 8.21109 5.30965 0.017401 0.053998 -0.054433
0.23190 9.68331 6.58699 0.053346 0.060458 -0.016223
4.88477 9.02586 2.62967 0.073056 -0.006731 -0.007385
0.18343 7.02342 7.69301 -0.098290 -0.047988 0.053977
8.43791 5.77255 3.16103 0.036290 0.054471 0.003429
9.12136 1.16863 1.85968 -0.023855 0.022992 0.042081
5.70163 7.44538 9.69851 0.076370 -0.065294 -0.074058
4.14529 5.50863 8.99357 -0.056216 -0.034791 0.011390
5.10600 4.51563 1.01124 -0.020285 -0.061041 -0.008238
2.00296 1.07625 3.54136 0.037017 0.014262 -0.036791
2.13881 1.60800 1.10648 0.005366 0.007292 0.051456
3.64920 2.91142 9.30179 0.056385 -0.018839 -0.021211
5.45371 3.94271 6.56602 -0.012394 -0.110599 0.018791
6.16507 8.33780 1.88838 -0.048276 -0.020314 -0.112911
6.14219 6.62234 5.23651 0.034758 0.049099 0.004108
4.19397 0.39878 8.46580 -0.051516 -0.046618 0.030726
5.01182 1.52814 0.80525 0.094000 0.026796 -0.036881
8.53218 7.37043 3.43021 -0.045690 -0.040046 0.001127
6.08237 2.33861 8.68457 0.011590 0.002942 0.000861
5.52268 1.24973 6.35902 -0.025958 -0.000028 0.011864
0.29364 6.39073 9.22581 -0.013640 0.005975 0.035821
1.25446 1.77112 8.85909 -0.022178 0.000075 -0.131686
8.69361 7.03526 7.49040 -0.038276 -0.001551 0.005788
0.99935 7.81091 1.12455 0.038045 0.042313 0.013622
7.73877 2.67199 6.69602 -0.047757 -0.009242 -0.080720
9.06946 2.76119 8.98068 0.011368 -0.011515 0.082529
6.92048 5.27041 2.80888 0.043735 -0.028006 0.045096
4.65415 8.37744 4.11836 0.014948 0.022187 0.016726
5.08586 8.70893 6.73472 0.065473 -0.093920 -0.061263
9.90771 8.67524 5.35660 -0.065022 0.075551 0.027151
3.48492 8.75794 1.80969 -0.043169 0.107955 -0.065095
5.40005 0.36358 3.03243 0.018232 -0.089819 -0.081990
0.76427 6.06743 6.47732 -0.017670 0.009502 0.022774
10.04266 3.68267 6.59872 0.052004 -0.053934 -0.007424
9.01134 5.08938 4.56358 -0.032990 -0.005979 0.013418
3.05332 2.75877 5.30731 -0.019797 -0.002369 0.009824
9.57687 0.63124 0.34916 -0.063045 -0.036781 -0.010309
6.68587 9.93540 9.58136 0.019699 -0.025156 -0.000293
9.38924 -0.05962 3.16975 -0.014991 -0.001624 -0.017467
2.08685 4.31763 0.49405 0.024313 -0.011577 -0.040386
9.14398 0.12413 7.79252 -0.002448 -0.026172 -0.054146
4.01751 5.50842 3.45373 0.052052 0.002433 0.107083
7.22914 9.29057 5.15030 -0.022517 -0.008091 -0.042424
9.53041 5.46341 1.68516 -0.019861 0.006875 -0.039386
8.49005 7.97222 0.35366 0.028960 0.008662 0.010713
3.19358 0.03638 5.77557 -0.029837 -0.011235 -0.029456
1.43028 4.39167 4.46069 -0.043937 0.039951 0.017901
1.05045 8.52352 7.59548 0.077809 -0.067994 0.057403
5.36217 2.98632 3.16714 0.085663 0.034886 -0.018438
7.56043 1.90247 1.78422 -0.007656 -0.045554 -0.043324
0.78302 1.04633 5.96576 0.001638 0.066512 0.046084
3.77298 5.14797 4.88747 -0.044474 0.076699 0.061632
2.75982 4.04814 4.93386 -0.034194 -0.091234 0.053546
8.92261 8.89759 0.19704 0.020533 0.055413 -0.024754
3.27515 9.38839 5.14860 0.000017 0.049181 0.037560
2.05364 8.37134 7.45885 -0.073443 0.043233 0.104449
5.02056 2.78870 4.10761 -0.011303 -0.088450 0.011522
7.57682 2.66414 1.08915 0.035125 -0.025770 -0.020900
0.16536 1.84481 6.13800 0.029903 -0.019952 0.038418
6.81250 9.54856 8.55673 0.016509 0.051885 0.020965
9.65617 0.61636 4.01309 -0.006607 0.027347 -0.071532
1.50129 5.08456 10.14454 0.022831 -0.016943 -0.095955
8.30869 0.64963 7.31934 -0.010064 0.001042 0.022766
4.20383 6.57993 3.40550 0.029108 0.015721 0.026190
7.57572 9.37327 6.18877 -0.025285 0.036945 -0.017613
0.35613 5.20680 2.10037 -0.054160 0.009589 0.008682
7.57354 0.36593 9.80463 0.038819 0.045214 0.000085
0.22421 9.68228 2.90091 -0.050275 -0.009388 0.022199
1.89158 4.31595 1.57381 -0.048370 0.003707 -0.044407
8.76550 9.40780 8.32679 -0.009374 0.051896 -0.007201
3.11215 5.34086 2.83553 0.053043 -0.030290 0.054756
6.88933 0.12548 4.84455 0.013190 -0.021939 0.013817
9.21325 4.58727 1.10136 -0.052459 -0.001639 -0.021964
3.27558 5.95782 5.27987 -0.050491 0.087322 0.020547
1.07989 3.70356 3.73678 0.024301 -0.013532 0.027886
-----------------------------------------------------------------------------------
total drift: 0.000864 0.039800 0.028836
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -630.1189773135 eV
energy without entropy= -630.0630838882 energy(sigma->0) = -630.10034617
d Force = 0.2157986E-01[ 0.101E-01, 0.331E-01] d Energy = 0.2173870E-01-0.159E-03
d Force =-0.4371862E+01[-0.421E+01,-0.453E+01] d Ewald =-0.4371685E+01-0.177E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.021739 1 .order -0.021580 -0.033060 -0.010099
(g-gl).g = 0.568E-01 g.g = 0.599E-01 gl.gl = 0.562E-01
g(Force) = 0.599E-01 g(Stress)= 0.000E+00 ortho = 0.485E-03
gamma = 1.01087
trial = 0.54788
opt step = 0.77550 (harmonic = 0.78887) maximal distance =0.04477610
next E = -630.121087 (d E = -0.02385)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 1) ---------------------------------------
eigenvalue-minimisations : 3856
total energy-change (2. order) : 0.2397405E-02 (-0.2694711E+00)
number of electron 379.0000022 magnetization
augmentation part 18.6743731 magnetization
free energy = -0.630116586780E+03 energy without entropy= -0.630060682099E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 2) ---------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) :-0.5147571E-02 (-0.5993931E-02)
number of electron 379.0000022 magnetization
augmentation part 18.6754404 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8722
0.8722
free energy = -0.630121734351E+03 energy without entropy= -0.630065829680E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 3) ---------------------------------------
eigenvalue-minimisations : 4568
total energy-change (2. order) : 0.3481364E-03 (-0.1276526E-03)
number of electron 379.0000022 magnetization
augmentation part 18.6747457 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4122
1.0272 1.7972
free energy = -0.630121386215E+03 energy without entropy= -0.630065482193E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 4) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) : 0.1401332E-03 (-0.9093129E-04)
number of electron 379.0000022 magnetization
augmentation part 18.6739768 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3023
2.1326 0.8872 0.8872
free energy = -0.630121246081E+03 energy without entropy= -0.630065342903E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 5) ---------------------------------------
eigenvalue-minimisations : 4512
total energy-change (2. order) :-0.9934021E-05 (-0.2206836E-04)
number of electron 379.0000022 magnetization
augmentation part 18.6741868 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2689
2.3121 0.8574 0.9531 0.9531
free energy = -0.630121256015E+03 energy without entropy= -0.630065352966E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 6) ---------------------------------------
eigenvalue-minimisations : 4280
total energy-change (2. order) : 0.2141885E-05 (-0.7770032E-05)
number of electron 379.0000022 magnetization
augmentation part 18.6741868 magnetization
free energy = -0.630121253873E+03 energy without entropy= -0.630065350796E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
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16 -86.5686 17 -86.3963 18 -86.7048 19 -86.0171 20 -86.5589
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31 -72.4291 32 -72.7456 33 -72.7869 34 -72.8323 35 -72.7385
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86 -34.3356 87 -34.5330 88 -34.4090 89 -34.2985 90 -34.1399
91 -34.1844 92 -34.2943 93 -35.6651 94 -35.4893
E-fermi : 4.2306 XC(G=0): -9.0390 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
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k-point 2 : 0.5000 0.0000 0.0000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4459.07850 -3925.27899 -3431.75064 561.96127 -245.89875 192.24515
Hartree 2425.79850 2710.56397 3050.92449 112.04223 -199.50192 62.68907
E(xc) -1642.85727 -1642.26600 -1642.70598 0.60070 -0.16099 0.62991
Local -3245.94652 -3994.01854 -4838.32520 -629.15567 446.98460 -235.33115
n-local -105.95082 -101.90320 -96.10737 14.57558 1.58257 -3.70564
augment 91.30555 89.09957 86.79914 -3.63768 -0.91955 -0.51032
Kinetic 6463.07885 6396.36006 6398.43431 -68.46904 -7.45593 -23.69698
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 3.7274407 9.9345438 4.6464140 -12.0826285 -5.3699719 -7.6799553
in kB 5.6942981 15.1767013 7.0981858 -18.4582652 -8.2035433 -11.7324348
external PRESSURE = 9.3230617 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
0.382E+02 -.108E+03 -.305E+02 -.188E-12 -.298E-12 -.753E-12 -.382E+02 0.108E+03 0.305E+02 0.541E-02 0.512E-02 0.293E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.53717 6.28281 8.58096 -0.245664 0.000853 0.005291
7.75336 5.65817 7.86326 -0.011685 0.027989 -0.035322
3.85889 4.37866 -0.04589 0.072368 -0.051722 0.058265
2.02437 8.10844 2.39749 -0.070580 -0.020633 0.066824
6.78536 8.35874 0.35721 0.088677 0.058158 0.027011
5.91110 5.54583 6.46279 -0.072377 -0.077704 -0.081312
2.24371 1.30068 5.14964 0.072773 0.040461 -0.066893
5.42974 4.60435 2.64034 0.008252 -0.096714 0.006512
5.37543 1.04743 9.44935 -0.068575 0.122899 0.064308
0.18288 4.88075 5.49944 0.166226 -0.030223 0.075712
4.47546 0.07939 6.88228 -0.046374 -0.022871 -0.057564
2.15928 2.57673 9.94783 0.042884 -0.001327 0.062303
9.84525 1.30175 9.03048 0.022348 -0.025206 -0.050830
8.70865 8.76611 4.22118 0.006713 0.168164 0.118776
5.85757 1.68279 2.20051 0.103113 -0.043755 0.046591
9.85944 6.91646 0.54800 0.043726 0.125139 0.014252
8.74977 3.62055 7.61447 0.034771 -0.056207 0.036857
6.15851 2.56689 7.07354 -0.003386 -0.021923 -0.068623
1.21040 2.01872 2.41491 0.097714 -0.004891 0.075424
5.78314 8.21103 5.30749 0.044116 0.075065 -0.064965
0.23199 9.68490 6.58817 0.049106 0.090097 -0.039411
4.88273 9.02523 2.62832 0.081888 0.021003 0.007135
0.18121 7.02368 7.69351 -0.113162 -0.037739 0.065798
8.43931 5.77152 3.16187 0.037797 0.117900 0.003000
9.12058 1.16745 1.86075 -0.014121 0.015823 0.020601
5.70287 7.44491 9.69726 0.059699 -0.059878 -0.075027
4.14902 5.50693 8.99703 -0.046056 -0.026646 -0.005318
5.11042 4.51380 1.01265 -0.052669 -0.073293 -0.026009
2.00335 1.07538 3.54200 0.023037 0.016563 -0.083005
2.13937 1.60461 1.10587 -0.008500 0.021475 0.063596
3.64851 2.90889 9.30111 0.080231 0.019913 -0.008612
5.45017 3.93961 6.56445 0.002181 -0.111310 0.026327
6.16407 8.33779 1.88841 -0.052173 -0.027649 -0.119182
6.14160 6.62222 5.23177 0.029008 0.063234 0.008294
4.19434 0.39800 8.46380 -0.047701 -0.038363 0.073553
5.01000 1.52825 0.80565 0.107335 0.020013 -0.063817
8.53590 7.37183 3.43157 -0.060922 -0.199517 -0.048717
6.08238 2.33992 8.68523 -0.005115 -0.021144 0.022742
5.52422 1.24751 6.35979 0.002558 0.029384 0.008296
0.29448 6.38963 9.22560 -0.031948 0.008287 0.042098
1.25285 1.77278 8.85976 -0.061290 -0.014662 -0.146603
8.69103 7.03709 7.49196 -0.033079 -0.006067 -0.005785
0.99820 7.81292 1.12243 0.021183 0.024273 0.001457
7.73934 2.67261 6.69827 -0.086020 -0.016402 -0.097890
9.06578 2.76199 8.98430 0.017634 0.006832 0.058480
6.92199 5.27080 2.80790 0.055932 -0.023912 0.060147
4.65257 8.37728 4.11726 -0.001172 0.021303 0.002322
5.08590 8.70867 6.73270 0.074220 -0.120498 -0.052728
9.90793 8.67739 5.35807 -0.068718 0.069240 0.012418
3.48347 8.75798 1.80714 -0.035692 0.105592 -0.062545
5.39771 0.36330 3.03211 0.017409 -0.099970 -0.091387
0.76130 6.06974 6.47681 -0.017554 -0.000522 0.009506
10.04434 3.68485 6.60430 0.046526 -0.052391 -0.030910
9.01115 5.08729 4.56520 -0.064367 0.006474 -0.030442
3.05595 2.75966 5.30418 -0.030556 0.007408 0.000889
9.57806 0.63001 0.35053 -0.069746 -0.030322 -0.024269
6.68504 9.93666 9.58140 0.036519 -0.056355 0.003287
9.39051 -0.06086 3.16947 -0.004870 -0.002670 -0.028121
2.09039 4.31741 0.49701 0.038073 -0.079700 -0.039039
9.14270 0.12666 7.79137 0.006466 -0.029945 -0.027649
4.01877 5.50711 3.45151 0.066247 0.002457 0.176034
7.22929 9.29114 5.14952 -0.028718 -0.028561 -0.073698
9.53141 5.46389 1.68466 -0.024111 -0.011372 -0.013212
8.48871 7.97290 0.35533 0.046703 -0.000041 -0.001829
3.19350 0.03672 5.77602 -0.011183 -0.027828 -0.043242
1.43152 4.39298 4.46377 -0.093315 0.049243 0.005204
1.04542 8.52456 7.59728 0.196484 -0.098731 0.074439
5.36486 2.98408 3.16965 0.096621 0.125384 -0.064675
7.56033 1.90084 1.78387 -0.032063 -0.030477 -0.043801
0.78616 1.04769 5.96709 -0.080708 0.110549 0.078363
3.77316 5.15160 4.88923 0.003268 0.047499 0.002819
2.76102 4.05009 4.93358 -0.019093 -0.137097 0.094667
8.92274 8.89742 0.19559 0.010292 0.044532 -0.018334
3.27571 9.39011 5.14676 0.002307 0.056592 0.049806
2.05247 8.37426 7.47200 -0.159632 0.060345 0.113285
5.02015 2.78685 4.10760 -0.031268 -0.102896 0.062664
7.57751 2.66348 1.08953 0.034948 -0.034260 -0.016912
0.16933 1.84787 6.14405 0.070270 -0.067809 0.021566
6.81298 9.54863 8.55728 0.010626 0.054933 0.019754
9.65983 0.61564 4.01105 -0.004297 0.026505 -0.056510
1.50607 5.08383 10.14867 -0.007474 0.021682 -0.119112
8.30938 0.65375 7.31779 -0.026571 0.002660 0.015907
4.20460 6.57847 3.40030 0.024009 0.022737 0.027403
7.57428 9.37331 6.18789 -0.016283 0.037977 0.000092
0.35683 5.20701 2.10118 -0.057097 0.010825 -0.004321
7.57295 0.36737 9.80354 0.035376 0.040955 0.008351
0.22429 9.67886 2.89824 -0.057672 -0.000282 0.023549
1.89414 4.31320 1.57602 -0.049958 0.007141 -0.026839
8.76362 9.40998 8.32552 -0.007356 0.063160 -0.018301
3.11455 5.33580 2.83447 0.036582 -0.030978 0.049998
6.89112 0.12660 4.84351 0.010933 -0.026808 0.013352
9.21418 4.58863 1.09932 -0.050419 -0.004105 -0.012433
3.27323 5.96093 5.27566 -0.081646 0.134611 0.036986
1.08084 3.70524 3.74012 0.027791 -0.019951 0.022879
-----------------------------------------------------------------------------------
total drift: -0.022266 0.041094 0.030890
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -630.1212538735 eV
energy without entropy= -630.0653507956 energy(sigma->0) = -630.10261951
d Force = 0.2207367E-02[ 0.219E-03, 0.420E-02] d Energy = 0.2276560E-02-0.692E-04
d Force =-0.1720937E+01[-0.169E+01,-0.175E+01] d Ewald =-0.1720917E+01-0.197E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.4175398E-02 (-0.1446146E+01)
number of electron 379.0000024 magnetization
augmentation part 18.6736723 magnetization
free energy = -0.630117080618E+03 energy without entropy= -0.630061152978E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 2) ---------------------------------------
eigenvalue-minimisations : 4464
total energy-change (2. order) :-0.2738678E-01 (-0.3196561E-01)
number of electron 379.0000024 magnetization
augmentation part 18.6793896 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8727
0.8727
free energy = -0.630144467396E+03 energy without entropy= -0.630088539121E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 3) ---------------------------------------
eigenvalue-minimisations : 4568
total energy-change (2. order) : 0.1696425E-02 (-0.7632732E-03)
number of electron 379.0000024 magnetization
augmentation part 18.6760240 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3648
1.0302 1.6995
free energy = -0.630142770971E+03 energy without entropy= -0.630086843611E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 4) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) : 0.7079218E-03 (-0.4315080E-03)
number of electron 379.0000024 magnetization
augmentation part 18.6736532 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3164
2.1607 0.8942 0.8942
free energy = -0.630142063049E+03 energy without entropy= -0.630086136437E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 5) ---------------------------------------
eigenvalue-minimisations : 4568
total energy-change (2. order) :-0.3448307E-04 (-0.1009122E-03)
number of electron 379.0000024 magnetization
augmentation part 18.6742163 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3007
2.3522 0.9957 0.9957 0.8593
free energy = -0.630142097532E+03 energy without entropy= -0.630086170788E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 6) ---------------------------------------
eigenvalue-minimisations : 4440
total energy-change (2. order) : 0.5984683E-05 (-0.4311225E-04)
number of electron 379.0000024 magnetization
augmentation part 18.6746040 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2890
2.3843 1.0496 1.0496 0.9807 0.9807
free energy = -0.630142091548E+03 energy without entropy= -0.630086164630E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 7) ---------------------------------------
eigenvalue-minimisations : 3512
total energy-change (2. order) : 0.7574992E-05 (-0.3777139E-05)
number of electron 379.0000024 magnetization
augmentation part 18.6746040 magnetization
free energy = -0.630142083973E+03 energy without entropy= -0.630086156873E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
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6 -86.0296 7 -86.4563 8 -86.3077 9 -86.5007 10 -86.7323
11 -86.7961 12 -86.4275 13 -86.6274 14 -85.8638 15 -86.6336
16 -86.5587 17 -86.3956 18 -86.6867 19 -86.0293 20 -86.5385
21 -85.9318 22 -87.0356 23 -86.7199 24 -86.6126 25 -86.3243
26 -72.7251 27 -72.6935 28 -72.8423 29 -72.7233 30 -72.5638
31 -72.4326 32 -72.7189 33 -72.8003 34 -72.7836 35 -72.7230
36 -72.6138 37 -72.5766 38 -72.5209 39 -72.9001 40 -72.5932
41 -72.7798 42 -72.5144 43 -72.6917 44 -72.6132 45 -72.7623
46 -72.7325 47 -73.0036 48 -72.8860 49 -72.2003 50 -72.8167
51 -72.8627 52 -72.7139 53 -72.7631 54 -72.7705 55 -73.1809
56 -73.0280 57 -49.8808 58 -50.2667 59 -50.0986 60 -49.9741
61 -51.0364 62 -49.9268 63 -50.2465 64 -64.9368 65 -64.9529
66 -64.9542 67 -64.6981 68 -64.8159 69 -65.3670 70 -64.7108
71 -65.3794 72 -30.2496 73 -35.7677 74 -35.9047 75 -35.6817
76 -35.7401 77 -36.2011 78 -35.5597 79 -34.3501 80 -34.5184
81 -34.1471 82 -34.2802 83 -34.2758 84 -34.3681 85 -34.3813
86 -34.3085 87 -34.5628 88 -34.4178 89 -34.3021 90 -34.1730
91 -34.1984 92 -34.2781 93 -35.7031 94 -35.5191
E-fermi : 4.2218 XC(G=0): -9.0389 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4462.67494 -3921.42609 -3427.11050 563.99607 -242.92791 189.28710
Hartree 2423.21078 2712.50829 3056.31346 113.84620 -198.51417 61.75582
E(xc) -1642.84205 -1642.24313 -1642.69365 0.61180 -0.15772 0.62982
Local -3239.65898 -3999.35663 -4848.63965 -633.00570 443.26859 -231.77661
n-local -106.08261 -102.14001 -96.29351 14.54972 1.57302 -3.75026
augment 91.30803 89.10064 86.80205 -3.64158 -0.93938 -0.50865
Kinetic 6462.92281 6396.27112 6398.64620 -68.87213 -7.65972 -23.79115
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 3.5606963 10.0918423 4.4020537 -12.5156180 -5.3572924 -8.1539234
in kB 5.4395677 15.4170015 6.7248840 -19.1197301 -8.1841732 -12.4565016
external PRESSURE = 9.1938177 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.396E+02 -.106E+03 -.285E+02 -.586E-12 -.231E-12 -.462E-12 -.396E+02 0.106E+03 0.285E+02 -.113E-01 -.461E-02 0.905E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.53810 6.28007 8.58048 -0.162786 -0.080978 -0.105806
7.74162 5.66004 7.83090 -0.112745 -0.009358 0.039966
3.86544 4.37252 -0.03987 0.092934 -0.065532 -0.028431
2.02121 8.10318 2.39294 0.017141 0.008118 0.050769
6.78384 8.36010 0.35746 0.111733 0.033489 -0.064072
5.87655 5.54581 6.44872 -0.046451 -0.097343 -0.088592
2.24775 1.30230 5.14563 -0.002804 0.012151 0.063847
5.43503 4.59965 2.64398 0.107976 0.006889 -0.031376
5.37213 1.05065 9.45002 -0.035318 0.038077 -0.033014
0.18406 4.88022 5.50440 -0.008091 -0.004292 0.084551
4.47754 0.07651 6.87887 -0.054046 -0.062071 0.035427
2.16162 2.57215 9.94975 -0.025115 0.002683 -0.008526
9.84048 1.30316 9.03220 0.022068 -0.006781 -0.002396
8.71211 8.76965 4.22367 -0.065704 -0.011488 0.036165
5.85769 1.68135 2.20212 0.087682 -0.093582 -0.047032
9.85769 6.91853 0.54681 0.048434 0.091416 0.021338
8.74717 3.62268 7.61940 0.034814 -0.076417 0.044544
6.15708 2.56389 7.07377 0.045108 0.028936 -0.012416
1.21233 2.01446 2.41542 0.049388 0.057282 0.027769
5.78237 8.21303 5.30075 0.085642 -0.026716 -0.064465
0.23361 9.69107 6.58973 0.092198 0.019358 0.044271
4.88046 9.02440 2.62546 -0.066255 -0.054224 -0.052910
0.17296 7.02319 7.69652 -0.021326 0.027335 0.048973
8.44356 5.77258 3.16384 0.018078 0.006837 -0.011498
9.11840 1.16524 1.86377 0.042641 0.005734 -0.080998
5.70741 7.44212 9.69230 0.073433 0.040805 0.001675
4.15614 5.50231 9.00470 -0.121108 -0.069176 0.011846
5.11891 4.50756 1.01510 -0.052129 -0.086881 0.021276
2.00488 1.07389 3.54107 0.047619 -0.036407 -0.059914
2.14041 1.59756 1.10631 -0.016014 0.032115 0.034636
3.64923 2.90374 9.29933 0.083912 0.052249 0.030038
5.44223 3.92941 6.56165 -0.014929 -0.036053 0.004022
6.16031 8.33699 1.88506 -0.059178 -0.044013 -0.066853
6.14108 6.62376 5.22129 0.010777 0.087668 0.027873
4.19380 0.39514 8.46137 -0.021214 -0.029203 0.061419
5.00896 1.52907 0.80472 0.113784 0.050947 0.078392
8.54257 7.36929 3.43324 -0.035065 0.032877 0.046605
6.08225 2.34229 8.68738 -0.017790 -0.038962 -0.014758
5.52780 1.24332 6.36176 -0.000478 -0.006799 -0.033255
0.29548 6.38739 9.22634 -0.067760 0.011111 0.046943
1.24745 1.77612 8.85710 -0.000615 0.028441 -0.051333
8.68425 7.04106 7.49535 -0.019435 0.014866 -0.036271
0.99620 7.81816 1.11767 0.001079 0.012826 -0.013777
7.73818 2.67354 6.70056 -0.046286 -0.006888 -0.089323
9.05796 2.76399 8.99417 0.026676 0.020993 -0.009565
6.92701 5.27100 2.80742 -0.014311 -0.054017 0.055013
4.64897 8.37754 4.11485 -0.040305 0.039871 -0.061753
5.08810 8.70463 6.72661 0.023829 -0.040041 0.003400
9.90646 8.68423 5.36176 -0.015391 0.054282 0.024671
3.47916 8.76109 1.79959 -0.003935 0.079414 0.029178
5.39291 0.35978 3.02876 0.062061 0.027107 -0.073102
0.75407 6.07495 6.47593 -0.008878 0.020849 0.031362
10.04946 3.68830 6.61604 0.007630 -0.072666 -0.032265
9.00889 5.08274 4.56800 0.029791 -0.008907 -0.000510
3.06103 2.76189 5.29710 -0.007268 -0.054134 0.004432
9.57874 0.62634 0.35295 -0.070275 0.007021 -0.045130
6.68422 9.93789 9.58158 0.042167 0.021455 0.040047
9.39326 -0.06373 3.16803 -0.020299 0.009469 -0.031781
2.09950 4.31463 0.50261 -0.010770 -0.116834 -0.041236
9.13997 0.13153 7.78797 0.028539 0.016247 0.001667
4.02353 5.50422 3.45154 0.053906 -0.006152 0.156400
7.22878 9.29161 5.14564 -0.000403 -0.011287 -0.046644
9.53297 5.46467 1.68315 -0.034793 -0.002054 0.007931
8.48702 7.97444 0.35908 0.085106 0.047796 -0.033877
3.19301 0.03670 5.77580 -0.002626 0.058632 -0.015526
1.43167 4.39734 4.47088 0.033510 -0.017845 -0.042603
1.03965 8.52408 7.60350 -0.079132 -0.011977 0.044423
5.37370 2.98259 3.17349 0.026186 0.024665 0.096672
7.55917 1.89628 1.78184 -0.038826 -0.020257 -0.020150
0.79096 1.05394 5.97234 0.054567 0.022894 -0.012398
3.77366 5.16116 4.89329 0.001793 0.008750 0.020067
2.76320 4.05059 4.93566 -0.030869 0.029828 0.091736
8.92333 8.89833 0.19176 -0.022518 -0.001038 -0.000653
3.27705 9.39562 5.14402 0.013766 -0.039574 -0.013303
2.04524 8.38260 7.50500 0.048600 0.021816 0.092301
5.01830 2.77970 4.10939 0.009735 -0.063933 -0.043290
7.58007 2.66100 1.08991 0.023510 -0.037207 -0.020638
0.18034 1.85287 6.15836 0.000641 0.034217 0.032800
6.81437 9.55036 8.55910 0.000970 0.038298 -0.023363
9.66800 0.61478 4.00481 0.002860 0.029994 -0.015637
1.51667 5.08278 10.15463 -0.009178 0.020839 -0.119401
8.31019 0.66316 7.31474 -0.048001 -0.000443 0.001721
4.20703 6.57581 3.38929 0.017013 0.013645 0.036824
7.57054 9.37449 6.18591 -0.020894 0.026330 -0.020439
0.35678 5.20778 2.10289 -0.038553 0.003132 -0.026888
7.57265 0.37182 9.80131 -0.013674 0.003225 0.015177
0.22282 9.67111 2.89287 -0.035012 0.002727 0.010001
1.89850 4.30719 1.58027 -0.050472 0.013910 -0.010659
8.75916 9.41674 8.32213 -0.018414 0.038010 -0.018741
3.12102 5.32346 2.83349 0.051646 -0.018317 0.079952
6.89547 0.12839 4.84154 -0.004714 -0.004483 -0.001912
9.21484 4.59159 1.09432 -0.042471 -0.001498 0.007322
3.26558 5.97182 5.26716 -0.088919 0.114712 0.028303
1.08379 3.70846 3.74834 0.012598 -0.026504 0.004734
-----------------------------------------------------------------------------------
total drift: -0.017892 0.026827 0.061852
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -630.1420839727 eV
energy without entropy= -630.0861568727 energy(sigma->0) = -630.12344161
d Force = 0.2079658E-01[ 0.110E-01, 0.306E-01] d Energy = 0.2083010E-01-0.335E-04
d Force =-0.4896819E+01[-0.474E+01,-0.505E+01] d Ewald =-0.4896627E+01-0.191E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.020830 1 .order -0.020797 -0.030561 -0.011032
(g-gl).g = 0.520E-01 g.g = 0.507E-01 gl.gl = 0.599E-01
g(Force) = 0.507E-01 g(Stress)= 0.000E+00 ortho = 0.962E-03
gamma = 0.86869
trial = 0.59340
opt step = 0.92861 (harmonic = 0.92861) maximal distance =0.05165152
next E = -630.145166 (d E = -0.02391)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.4796055E-02 (-0.4623330E+00)
number of electron 379.0000032 magnetization
augmentation part 18.6740334 magnetization
free energy = -0.630137295492E+03 energy without entropy= -0.630081355629E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 2) ---------------------------------------
eigenvalue-minimisations : 4464
total energy-change (2. order) :-0.8729110E-02 (-0.1021646E-01)
number of electron 379.0000032 magnetization
augmentation part 18.6766775 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8741
0.8741
free energy = -0.630146024602E+03 energy without entropy= -0.630090084533E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 3) ---------------------------------------
eigenvalue-minimisations : 4576
total energy-change (2. order) : 0.5371098E-03 (-0.2488926E-03)
number of electron 379.0000032 magnetization
augmentation part 18.6751785 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3548
1.0378 1.6719
free energy = -0.630145487492E+03 energy without entropy= -0.630089547909E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 4) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.2325656E-03 (-0.1352440E-03)
number of electron 379.0000032 magnetization
augmentation part 18.6741194 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3167
2.1608 0.8946 0.8946
free energy = -0.630145254927E+03 energy without entropy= -0.630089315711E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 5) ---------------------------------------
eigenvalue-minimisations : 4552
total energy-change (2. order) :-0.1049383E-04 (-0.3222507E-04)
number of electron 379.0000032 magnetization
augmentation part 18.6743664 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2967
2.3457 0.9892 0.9892 0.8628
free energy = -0.630145265420E+03 energy without entropy= -0.630089326141E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 6) ---------------------------------------
eigenvalue-minimisations : 4432
total energy-change (2. order) : 0.2510049E-05 (-0.1411190E-04)
number of electron 379.0000032 magnetization
augmentation part 18.6745589 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2917
2.3833 1.0610 1.0610 0.9766 0.9766
free energy = -0.630145262910E+03 energy without entropy= -0.630089323534E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 7) ---------------------------------------
eigenvalue-minimisations : 2568
total energy-change (2. order) : 0.2589626E-05 (-0.1167281E-05)
number of electron 379.0000032 magnetization
augmentation part 18.6745589 magnetization
free energy = -0.630145260321E+03 energy without entropy= -0.630089320841E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.1006 2 -85.1873 3 -86.5005 4 -86.1350 5 -86.3737
6 -86.0248 7 -86.4744 8 -86.3151 9 -86.4970 10 -86.7283
11 -86.7979 12 -86.4353 13 -86.6249 14 -85.8690 15 -86.6474
16 -86.5523 17 -86.3938 18 -86.6760 19 -86.0370 20 -86.5269
21 -85.9325 22 -87.0363 23 -86.7124 24 -86.5975 25 -86.3287
26 -72.7165 27 -72.6843 28 -72.8464 29 -72.7463 30 -72.5719
31 -72.4349 32 -72.7028 33 -72.8077 34 -72.7544 35 -72.7138
36 -72.6165 37 -72.5699 38 -72.5121 39 -72.9067 40 -72.5872
41 -72.7743 42 -72.5184 43 -72.6946 44 -72.6038 45 -72.7551
46 -72.7191 47 -73.0054 48 -72.8838 49 -72.2093 50 -72.8055
51 -72.8759 52 -72.7101 53 -72.7575 54 -72.7547 55 -73.2116
56 -73.0199 57 -49.8733 58 -50.2744 59 -50.1027 60 -49.9691
61 -51.0587 62 -49.9284 63 -50.2388 64 -64.9292 65 -64.9594
66 -64.9703 67 -64.6841 68 -64.8335 69 -65.3736 70 -64.7134
71 -65.4295 72 -30.2789 73 -35.7510 74 -35.9237 75 -35.6950
76 -35.7419 77 -36.2058 78 -35.5741 79 -34.3464 80 -34.5347
81 -34.1481 82 -34.2772 83 -34.2918 84 -34.3647 85 -34.3770
86 -34.2927 87 -34.5805 88 -34.4233 89 -34.3034 90 -34.1930
91 -34.2065 92 -34.2678 93 -35.7265 94 -35.5370
E-fermi : 4.2160 XC(G=0): -9.0389 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2430 2.00000
2 -18.0581 2.00000
3 -17.8448 2.00000
4 -17.7399 2.00000
5 -17.7119 2.00000
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32 -14.3912 2.00000
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52 -6.6361 2.00000
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55 -6.2998 2.00000
56 -6.1394 2.00000
57 -6.0742 2.00000
58 -5.9959 2.00000
59 -5.8191 2.00000
60 -5.6471 2.00000
61 -5.4543 2.00000
62 -5.3415 2.00000
63 -5.2650 2.00000
64 -5.0780 2.00000
65 -4.9683 2.00000
66 -4.8484 2.00000
67 -4.7831 2.00000
68 -4.7001 2.00000
69 -4.5533 2.00000
70 -4.5413 2.00000
71 -4.5047 2.00000
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73 -4.3255 2.00000
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78 -3.9952 2.00000
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81 -3.7973 2.00000
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93 -3.0699 2.00000
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95 -2.9733 2.00000
96 -2.8739 2.00000
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100 -2.6325 2.00000
101 -2.6010 2.00000
102 -2.5822 2.00000
103 -2.4867 2.00000
104 -2.4408 2.00000
105 -2.3542 2.00000
106 -2.2694 2.00000
107 -2.2146 2.00000
108 -2.1482 2.00000
109 -2.1321 2.00000
110 -2.0924 2.00000
111 -2.0135 2.00000
112 -1.9009 2.00000
113 -1.8597 2.00000
114 -1.8521 2.00000
115 -1.8108 2.00000
116 -1.7412 2.00000
117 -1.6915 2.00000
118 -1.6475 2.00000
119 -1.5955 2.00000
120 -1.5427 2.00000
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122 -1.4567 2.00000
123 -1.4144 2.00000
124 -1.3343 2.00000
125 -1.3039 2.00000
126 -1.2927 2.00000
127 -1.2505 2.00000
128 -1.2009 2.00000
129 -1.1300 2.00000
130 -1.1054 2.00000
131 -1.0236 2.00000
132 -1.0019 2.00000
133 -0.9317 2.00000
134 -0.9153 2.00000
135 -0.8896 2.00000
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145 -0.5024 2.00000
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148 -0.4113 2.00000
149 -0.3600 2.00000
150 -0.3349 2.00000
151 -0.2829 2.00000
152 -0.2277 2.00000
153 -0.2232 2.00000
154 -0.1568 2.00000
155 -0.0974 2.00000
156 -0.0673 2.00000
157 -0.0145 2.00000
158 0.0326 2.00000
159 0.0808 2.00000
160 0.1268 2.00000
161 0.1572 2.00000
162 0.1930 2.00000
163 0.2440 2.00000
164 0.3000 2.00000
165 0.3528 2.00000
166 0.3799 2.00000
167 0.4138 2.00000
168 0.4493 2.00000
169 0.4778 2.00000
170 0.4919 2.00000
171 0.5856 2.00000
172 0.6455 2.00000
173 0.6811 2.00000
174 0.7806 2.00000
175 0.8497 2.00000
176 0.9532 2.00000
177 1.0333 2.00000
178 1.1331 2.00000
179 1.1977 2.00000
180 1.3244 2.00000
181 1.4530 2.00000
182 1.5479 2.00000
183 1.7308 2.00000
184 1.7498 2.00000
185 1.9109 2.00000
186 1.9644 2.00000
187 2.4058 2.00000
188 3.0439 2.00000
189 3.3813 2.00000
190 4.2158 1.00148
191 5.6746 -0.00000
192 5.8049 -0.00000
193 6.5689 -0.00000
194 6.7021 -0.00000
195 6.8489 -0.00000
196 6.9792 -0.00000
197 7.1578 -0.00000
198 7.3196 -0.00000
199 7.4522 -0.00000
200 7.7676 -0.00000
201 7.8998 -0.00000
202 8.0022 -0.00000
203 8.1643 -0.00000
204 8.1817 -0.00000
205 8.2270 -0.00000
206 8.3100 -0.00000
207 8.3204 -0.00000
208 8.3827 -0.00000
209 8.4179 -0.00000
210 8.5983 -0.00000
211 8.6667 -0.00000
212 8.7278 -0.00000
213 8.8134 -0.00000
214 8.8748 -0.00000
215 8.9652 -0.00000
216 8.9916 -0.00000
217 9.0300 -0.00000
218 9.1217 -0.00000
219 9.2047 -0.00000
220 9.2646 -0.00000
221 9.3129 -0.00000
222 9.4391 -0.00000
223 9.4633 -0.00000
224 9.4757 -0.00000
225 9.5606 0.00000
226 9.5892 0.00000
227 9.7056 0.00000
228 9.7335 0.00000
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230 9.8621 0.00000
231 9.9005 0.00000
232 9.9769 0.00000
233 10.0870 0.00000
234 10.1798 0.00000
235 10.2133 0.00000
236 10.2736 0.00000
237 10.3243 0.00000
238 10.4243 0.00000
239 10.4925 0.00000
240 10.5594 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2328 2.00000
2 -18.0441 2.00000
3 -17.9133 2.00000
4 -17.7367 2.00000
5 -17.6865 2.00000
6 -17.6235 2.00000
7 -17.5037 2.00000
8 -17.3638 2.00000
9 -17.3028 2.00000
10 -17.2926 2.00000
11 -17.1676 2.00000
12 -17.0998 2.00000
13 -16.9775 2.00000
14 -16.9440 2.00000
15 -16.8679 2.00000
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18 -16.7380 2.00000
19 -16.6242 2.00000
20 -16.5889 2.00000
21 -16.5719 2.00000
22 -16.5264 2.00000
23 -16.4777 2.00000
24 -16.4352 2.00000
25 -16.3752 2.00000
26 -16.3335 2.00000
27 -16.3026 2.00000
28 -16.2923 2.00000
29 -16.2498 2.00000
30 -16.2418 2.00000
31 -16.1042 2.00000
32 -14.3898 2.00000
33 -13.4640 2.00000
34 -13.4404 2.00000
35 -13.1405 2.00000
36 -13.0101 2.00000
37 -12.8348 2.00000
38 -12.8249 2.00000
39 -12.5775 2.00000
40 -10.1168 2.00000
41 -9.8866 2.00000
42 -9.6654 2.00000
43 -9.4546 2.00000
44 -9.2680 2.00000
45 -9.1582 2.00000
46 -8.7054 2.00000
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50 -6.8945 2.00000
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56 -6.2361 2.00000
57 -6.0527 2.00000
58 -5.9308 2.00000
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60 -5.6492 2.00000
61 -5.4221 2.00000
62 -5.3858 2.00000
63 -5.2540 2.00000
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65 -4.9850 2.00000
66 -4.9104 2.00000
67 -4.8133 2.00000
68 -4.6918 2.00000
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70 -4.4309 2.00000
71 -4.3895 2.00000
72 -4.3671 2.00000
73 -4.3139 2.00000
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78 -3.9914 2.00000
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106 -2.2744 2.00000
107 -2.1900 2.00000
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -4464.65289 -3919.50755 -3424.42148 565.06416 -241.13289 187.80559
Hartree 2421.75540 2713.51050 3059.36924 114.83579 -197.92601 61.25721
E(xc) -1642.82693 -1642.22302 -1642.67943 0.61821 -0.15591 0.62996
Local -3236.16828 -4002.04041 -4854.51730 -635.06725 441.03310 -229.95141
n-local -106.16838 -102.27932 -96.37892 14.52512 1.57913 -3.76943
augment 91.30597 89.09894 86.80044 -3.64328 -0.95179 -0.50850
Kinetic 6462.79370 6396.21822 6398.71410 -69.09144 -7.78761 -23.86289
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 3.4162550 10.1550228 4.2643156 -12.7586873 -5.3419688 -8.3994603
in kB 5.2189091 15.5135204 6.5144656 -19.4910597 -8.1607637 -12.8316008
external PRESSURE = 9.0822984 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
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0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.244E+02 0.514E-02 0.515E+02 0.250E+02 -.104E+01 -.547E+02 -.701E+00 0.908E+00 0.308E+01 -.231E-02 -.782E-03 0.860E-03
0.308E+02 0.400E+02 -.664E+02 -.366E+02 -.444E+02 0.635E+02 0.565E+01 0.444E+01 0.293E+01 -.618E-03 -.516E-03 -.851E-03
0.560E+02 -.709E+02 -.312E+02 -.607E+02 0.731E+02 0.309E+02 0.482E+01 -.235E+01 0.204E+00 -.114E-02 -.119E-02 0.269E-02
0.278E+02 0.477E+02 -.769E+02 -.304E+02 -.502E+02 0.859E+02 0.266E+01 0.255E+01 -.897E+01 0.107E-02 0.684E-03 0.208E-02
-.331E+02 0.144E+02 0.204E+02 0.323E+02 -.978E+01 -.236E+02 0.981E+00 -.461E+01 0.307E+01 -.128E-02 0.138E-02 0.304E-02
0.159E+02 -.220E+02 -.461E+02 -.105E+02 0.265E+02 0.554E+02 -.540E+01 -.467E+01 -.944E+01 -.304E-02 -.910E-03 -.286E-02
0.232E+02 0.424E+01 -.136E+02 -.263E+02 -.891E+01 0.151E+02 0.308E+01 0.467E+01 -.130E+01 0.161E-02 0.117E-02 -.238E-02
0.109E+02 -.283E+02 -.145E+02 -.161E+02 0.260E+02 0.181E+02 0.539E+01 0.238E+01 -.365E+01 -.326E-02 -.180E-02 0.157E-02
-.743E+00 0.651E+02 -.215E+02 0.764E+01 -.686E+02 0.220E+02 -.691E+01 0.352E+01 -.618E+00 -.237E-02 0.683E-03 0.215E-02
-.210E+02 -.145E+02 0.425E+02 0.245E+02 0.125E+02 -.435E+02 -.358E+01 0.206E+01 0.113E+01 0.439E-02 -.510E-03 -.238E-02
0.602E+02 0.394E+02 -.143E+02 -.616E+02 -.393E+02 0.119E+02 0.143E+01 -.134E+00 0.245E+01 -.188E-02 0.184E-02 -.265E-02
0.634E+02 -.578E+02 -.559E+00 -.630E+02 0.603E+02 0.350E+01 -.525E+00 -.248E+01 -.299E+01 0.174E-02 -.969E-03 0.228E-02
-.101E+02 0.434E+02 0.137E+02 0.821E+01 -.440E+02 -.160E+02 0.188E+01 0.592E+00 0.237E+01 0.246E-02 -.767E-03 0.508E-03
0.244E+01 -.476E+02 0.320E+02 -.417E+01 0.519E+02 -.309E+02 0.161E+01 -.439E+01 -.115E+01 0.969E-03 0.208E-02 -.130E-02
-.685E+02 -.372E+02 -.340E+02 0.658E+02 0.380E+02 0.359E+02 0.273E+01 -.915E+00 -.202E+01 -.211E-02 -.100E-03 0.243E-02
0.403E+01 0.481E+02 -.312E+02 -.632E+01 -.498E+02 0.335E+02 0.234E+01 0.182E+01 -.225E+01 0.195E-02 0.619E-03 0.262E-02
0.121E+02 -.104E+03 -.522E+02 -.133E+02 0.107E+03 0.512E+02 0.121E+01 -.279E+01 0.999E+00 0.842E-03 -.106E-02 -.190E-02
-.437E+01 -.290E+02 0.342E+02 0.632E+01 0.290E+02 -.327E+02 -.187E+01 0.368E-01 -.146E+01 -.267E-02 -.868E-03 -.248E-02
0.111E+03 -.913E+02 -.150E+02 -.112E+03 0.947E+02 0.152E+02 0.138E+01 -.331E+01 -.178E+00 0.247E-02 -.731E-03 0.172E-02
-.283E+02 0.196E+01 -.235E+02 0.321E+02 0.981E+00 0.222E+02 -.374E+01 -.303E+01 0.132E+01 -.192E-02 0.150E-02 -.271E-02
-.334E+02 -.111E+02 -.142E+02 0.292E+02 0.126E+02 0.179E+02 0.432E+01 -.145E+01 -.365E+01 0.139E-02 0.156E-02 -.269E-02
0.523E+02 0.192E+02 0.416E+02 -.505E+02 -.196E+02 -.403E+02 -.185E+01 0.337E+00 -.140E+01 -.112E-02 0.240E-02 0.162E-02
-.733E+02 -.139E+02 -.264E+02 0.727E+02 0.153E+02 0.263E+02 0.656E+00 -.137E+01 0.168E+00 0.261E-02 0.444E-03 -.174E-02
-.489E+02 0.611E+02 0.601E+02 0.524E+02 -.597E+02 -.637E+02 -.347E+01 -.150E+01 0.358E+01 0.324E-04 0.171E-03 0.159E-03
-.247E+02 -.621E+02 -.794E+02 0.257E+02 0.596E+02 0.826E+02 -.907E+00 0.253E+01 -.331E+01 0.739E-03 -.235E-03 0.240E-02
0.879E+02 0.283E+02 0.163E+02 -.106E+03 -.227E+02 -.896E+01 0.182E+02 -.557E+01 -.731E+01 -.498E-03 -.192E-02 -.228E-04
0.124E+03 -.115E+03 0.673E+02 -.144E+03 0.124E+03 -.833E+02 0.196E+02 -.893E+01 0.160E+02 0.275E-02 -.436E-02 0.493E-02
-.588E+02 -.736E+02 0.272E+02 0.769E+02 0.755E+02 -.368E+02 -.181E+02 -.204E+01 0.966E+01 -.407E-03 -.576E-02 0.551E-02
0.249E+02 0.651E+02 0.600E+02 -.152E+02 -.842E+02 -.716E+02 -.961E+01 0.191E+02 0.115E+02 0.410E-02 0.625E-03 -.119E-02
0.701E+01 0.835E+02 -.326E+02 0.908E+01 -.109E+03 0.353E+02 -.161E+02 0.257E+02 -.267E+01 0.351E-02 -.307E-02 0.500E-02
0.380E+02 -.373E+02 0.101E+03 -.184E+02 0.234E+02 -.125E+03 -.196E+02 0.140E+02 0.239E+02 -.125E-02 -.450E-02 0.151E-02
0.618E+02 -.675E+02 0.255E+02 -.850E+02 0.676E+02 -.340E+02 0.232E+02 -.943E-01 0.851E+01 -.941E-02 -.778E-02 -.589E-02
-.423E+02 0.791E+02 0.598E+01 0.563E+02 -.930E+02 0.767E+01 -.141E+02 0.138E+02 -.137E+02 -.448E-02 0.282E-02 0.199E-02
-.306E+02 0.613E+02 0.147E+01 0.432E+02 -.721E+02 -.239E+02 -.126E+02 0.109E+02 0.224E+02 -.534E-02 0.887E-03 -.877E-02
0.168E+03 0.130E+03 -.670E+02 -.194E+03 -.136E+03 0.800E+02 0.256E+02 0.576E+01 -.129E+02 -.356E-02 0.978E-03 -.120E-02
0.611E+02 0.917E+01 -.368E+02 -.843E+02 -.281E+01 0.407E+02 0.234E+02 -.629E+01 -.384E+01 -.418E-02 0.782E-03 0.314E-02
-.586E+02 -.135E+02 0.527E+02 0.573E+02 0.176E+02 -.637E+02 0.130E+01 -.386E+01 0.112E+02 0.435E-02 -.163E-02 -.369E-03
-.791E+02 -.105E+03 -.796E+02 0.901E+02 0.123E+03 0.974E+02 -.111E+02 -.181E+02 -.179E+02 -.422E-02 -.444E-04 0.190E-02
-.426E+02 0.407E+01 0.122E+03 0.488E+02 -.855E+01 -.146E+03 -.622E+01 0.446E+01 0.240E+02 -.221E-02 -.988E-03 -.396E-02
-.995E+02 0.853E+02 -.431E+02 0.112E+03 -.104E+03 0.459E+02 -.121E+02 0.191E+02 -.273E+01 0.404E-02 -.103E-03 0.160E-02
-.543E+02 0.193E+02 0.676E+02 0.662E+02 -.259E+02 -.924E+02 -.119E+02 0.663E+01 0.248E+02 0.655E-03 0.116E-03 -.225E-02
0.841E+02 -.340E+02 -.106E+02 -.985E+02 0.558E+02 0.129E+01 0.144E+02 -.217E+02 0.922E+01 -.108E-02 0.214E-02 -.817E-03
-.846E+02 -.151E+02 0.153E+02 0.902E+02 0.253E+02 -.266E+02 -.565E+01 -.102E+02 0.113E+02 0.236E-02 0.388E-02 0.288E-02
-.628E+02 0.261E+02 0.153E+03 0.760E+02 -.388E+02 -.176E+03 -.132E+02 0.126E+02 0.233E+02 -.210E-02 -.179E-02 -.177E-02
0.137E+02 -.125E+03 -.137E+03 -.222E+02 0.135E+03 0.160E+03 0.851E+01 -.107E+02 -.234E+02 -.184E-02 -.214E-02 0.662E-02
-.379E+02 0.373E+02 0.568E+02 0.370E+02 -.341E+02 -.610E+02 0.932E+00 -.322E+01 0.424E+01 -.554E-03 -.157E-02 0.130E-02
0.146E+03 0.686E+02 -.179E+02 -.169E+03 -.776E+02 0.239E+02 0.231E+02 0.909E+01 -.603E+01 -.362E-02 0.205E-02 -.238E-02
0.553E+02 0.131E+03 -.125E+03 -.567E+02 -.149E+03 0.147E+03 0.142E+01 0.181E+02 -.222E+02 -.701E-03 -.108E-03 -.839E-02
-.898E+02 0.522E+02 0.506E+02 0.103E+03 -.717E+02 -.512E+02 -.135E+02 0.196E+02 0.586E+00 0.138E-02 0.619E-02 -.247E-02
0.110E+03 0.463E+02 0.128E+03 -.115E+03 -.419E+02 -.152E+03 0.562E+01 -.435E+01 0.244E+02 -.265E-02 0.375E-02 0.693E-04
-.180E+02 -.469E+02 -.731E+02 0.178E+02 0.502E+02 0.976E+02 0.342E+00 -.322E+01 -.246E+02 -.668E-02 -.816E-03 -.326E-03
-.165E+03 -.366E+02 0.704E+01 0.187E+03 0.429E+02 -.119E+02 -.216E+02 -.625E+01 0.492E+01 0.277E-03 0.617E-03 -.583E-02
-.770E+02 0.342E+02 -.848E+01 0.954E+02 -.518E+02 0.106E+02 -.184E+02 0.175E+02 -.218E+01 0.815E-02 -.190E-03 0.253E-02
0.248E+02 0.763E+02 0.353E+02 -.405E+02 -.852E+02 -.279E+02 0.158E+02 0.888E+01 -.745E+01 0.102E-02 -.215E-02 -.195E-02
-.259E+02 0.101E+01 -.558E+02 0.489E+02 -.779E+01 0.680E+02 -.229E+02 0.668E+01 -.122E+02 0.327E-02 0.513E-03 -.723E-02
-.469E+02 0.657E+02 -.562E+02 0.513E+02 -.863E+02 0.577E+02 -.449E+01 0.207E+02 -.149E+01 0.222E-02 -.946E-03 0.621E-02
-.878E+01 0.340E+02 -.177E+01 0.540E+01 -.342E+02 0.472E+01 0.343E+01 0.230E+00 -.289E+01 -.133E-02 0.158E-02 0.179E-02
0.103E+02 -.217E+02 0.179E+02 -.157E+02 0.193E+02 -.197E+02 0.539E+01 0.246E+01 0.173E+01 0.171E-02 0.284E-03 -.310E-03
0.622E+02 -.749E+02 -.281E+02 -.626E+02 0.746E+02 0.272E+02 0.309E+00 0.153E+00 0.835E+00 0.406E-02 -.191E-02 0.446E-02
0.377E+01 0.230E+02 0.684E+01 -.146E+01 -.233E+02 -.831E+01 -.227E+01 0.344E+00 0.149E+01 0.928E-03 0.213E-02 -.222E-02
0.450E+02 -.383E+02 0.771E+02 -.423E+02 0.386E+02 -.815E+02 -.266E+01 -.320E+00 0.456E+01 -.485E-03 -.133E-02 -.131E-02
-.361E+02 -.338E+02 0.540E+01 0.366E+02 0.322E+02 -.793E+01 -.477E+00 0.164E+01 0.250E+01 -.112E-02 0.188E-02 -.350E-02
-.179E+02 0.494E+02 0.218E+02 0.158E+02 -.470E+02 -.214E+02 0.201E+01 -.234E+01 -.394E+00 0.189E-02 -.520E-05 0.203E-02
-.108E+02 0.497E+02 -.336E+01 0.635E+01 -.589E+02 0.517E+01 0.457E+01 0.928E+01 -.187E+01 -.510E-04 0.198E-02 0.486E-02
0.711E+02 0.663E+02 -.165E+02 -.767E+02 -.642E+02 0.235E+02 0.557E+01 -.192E+01 -.701E+01 -.171E-03 0.231E-02 -.455E-02
0.343E+02 -.612E+02 0.937E+02 -.314E+02 0.736E+02 -.988E+02 -.277E+01 -.125E+02 0.505E+01 0.278E-02 0.672E-03 0.222E-02
-.114E+03 -.769E+00 -.760E+02 0.108E+03 0.860E+01 0.876E+02 0.555E+01 -.780E+01 -.117E+02 -.651E-04 0.109E-02 0.122E-02
-.282E+02 -.833E+01 -.474E+02 0.293E+02 0.978E+01 0.437E+02 -.109E+01 -.149E+01 0.394E+01 -.311E-03 -.176E-02 0.128E-02
-.792E+02 -.560E+02 -.632E+02 0.784E+02 0.503E+02 0.719E+02 0.705E+00 0.565E+01 -.872E+01 -.163E-02 -.296E-02 0.287E-02
0.279E+02 -.882E+01 0.133E+02 -.250E+02 0.469E+01 -.133E+02 -.278E+01 0.411E+01 0.929E-02 0.384E-02 0.343E-02 -.673E-04
0.133E+02 -.574E+02 -.752E+02 0.484E+01 0.490E+02 0.872E+02 -.182E+02 0.840E+01 -.119E+02 -.246E-02 0.197E-02 -.127E-02
0.127E+02 -.489E+02 -.838E+01 -.131E+02 0.511E+02 0.777E+01 0.378E+00 -.209E+01 0.709E+00 -.118E-03 -.177E-02 -.816E-03
-.295E+02 -.379E+02 0.706E+01 0.324E+02 0.439E+02 -.810E+01 -.288E+01 -.601E+01 0.106E+01 0.189E-03 0.452E-03 0.783E-03
0.207E+02 0.570E+02 0.321E+02 -.201E+02 -.626E+02 -.366E+02 -.561E+00 0.556E+01 0.439E+01 -.463E-04 0.629E-03 -.730E-03
-.710E+02 0.171E+02 -.674E+01 0.783E+02 -.179E+02 0.633E+01 -.707E+01 0.827E+00 0.501E+00 0.104E-03 0.341E-03 -.206E-03
0.956E+01 0.108E+02 -.482E+02 -.120E+02 -.123E+02 0.546E+02 0.252E+01 0.144E+01 -.648E+01 -.776E-03 -.330E-03 -.224E-03
-.161E+02 -.591E+02 0.314E+02 0.164E+02 0.642E+02 -.360E+02 -.192E+00 -.509E+01 0.460E+01 -.360E-03 -.535E-03 0.872E-03
0.346E+02 -.359E+02 0.354E+01 -.387E+02 0.417E+02 -.219E+01 0.413E+01 -.564E+01 -.130E+01 0.100E-02 -.313E-03 -.505E-03
-.904E+01 0.241E+02 0.393E+02 0.967E+01 -.259E+02 -.443E+02 -.635E+00 0.187E+01 0.493E+01 -.268E-03 0.443E-03 0.430E-04
0.248E+00 -.372E+02 -.231E+02 0.114E+01 0.404E+02 0.271E+02 -.138E+01 -.313E+01 -.395E+01 0.469E-03 -.112E-04 -.305E-03
0.171E+02 -.290E+02 0.142E+02 -.202E+02 0.330E+02 -.170E+02 0.302E+01 -.396E+01 0.268E+01 0.661E-03 -.696E-04 0.592E-03
0.268E+02 -.760E+01 0.235E+02 -.310E+02 0.103E+02 -.259E+02 0.416E+01 -.274E+01 0.243E+01 0.333E-03 -.665E-04 -.413E-03
0.130E+02 -.316E+02 0.162E+02 -.120E+02 0.372E+02 -.164E+02 -.976E+00 -.567E+01 0.288E+00 -.383E-03 -.938E-04 -.279E-04
-.150E+02 -.560E+01 -.389E+02 0.167E+02 0.606E+01 0.439E+02 -.169E+01 -.436E+00 -.509E+01 -.544E-04 0.420E-03 -.763E-03
-.392E+02 0.135E+02 -.135E+02 0.440E+02 -.148E+02 0.155E+02 -.478E+01 0.129E+01 -.207E+01 0.840E-03 -.184E-03 0.563E-03
-.300E+02 -.164E+02 -.887E+01 0.344E+02 0.193E+02 0.100E+02 -.445E+01 -.300E+01 -.112E+01 -.992E-04 0.239E-03 0.602E-03
-.376E+02 0.199E+02 0.127E+02 0.421E+02 -.218E+02 -.138E+02 -.450E+01 0.197E+01 0.119E+01 0.367E-03 0.427E-03 0.325E-03
0.159E+02 -.131E+02 -.413E+02 -.170E+02 0.131E+02 0.465E+02 0.994E+00 0.824E-02 -.526E+01 0.927E-03 -.389E-03 0.810E-03
0.129E+02 0.352E+02 -.172E+02 -.149E+02 -.396E+02 0.198E+02 0.195E+01 0.444E+01 -.265E+01 0.170E-03 0.475E-03 -.148E-03
0.465E+02 -.641E+01 0.343E+02 -.509E+02 0.560E+01 -.371E+02 0.436E+01 0.794E+00 0.295E+01 -.230E-04 -.366E-03 0.548E-04
-.613E+01 -.479E+02 0.151E+02 0.441E+01 0.530E+02 -.166E+02 0.171E+01 -.507E+01 0.149E+01 -.401E-03 0.193E-03 -.782E-03
0.110E+02 0.380E+02 0.223E+02 -.125E+02 -.422E+02 -.252E+02 0.152E+01 0.425E+01 0.291E+01 0.334E-03 -.297E-03 0.702E-03
0.393E+02 -.616E+02 -.345E+02 -.428E+02 0.673E+02 0.371E+02 0.340E+01 -.560E+01 -.263E+01 -.316E-03 -.179E-03 -.602E-03
0.291E+02 0.279E+02 0.518E+02 -.311E+02 -.315E+02 -.559E+02 0.195E+01 0.359E+01 0.409E+01 0.744E-03 -.375E-03 -.252E-04
-----------------------------------------------------------------------------------------------
0.403E+02 -.104E+03 -.274E+02 0.639E-13 -.213E-13 -.171E-12 -.403E+02 0.104E+03 0.274E+02 -.726E-02 -.241E-02 -.147E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.53863 6.27852 8.58021 -0.115437 -0.126325 -0.168810
7.73499 5.66109 7.81262 -0.156650 -0.031411 0.072212
3.86914 4.36904 -0.03647 0.108285 -0.078024 -0.075487
2.01942 8.10021 2.39037 0.067555 0.027688 0.041253
6.78298 8.36087 0.35760 0.126826 0.017189 -0.117299
5.85704 5.54581 6.44078 -0.030385 -0.101165 -0.102271
2.25004 1.30321 5.14336 -0.048481 -0.004292 0.141956
5.43803 4.59699 2.64604 0.162054 0.061945 -0.050196
5.37026 1.05248 9.45039 -0.012418 -0.007665 -0.092031
0.18472 4.87992 5.50720 -0.110288 0.005840 0.091806
4.47871 0.07489 6.87695 -0.057209 -0.084146 0.088212
2.16295 2.56957 9.95083 -0.064096 0.005769 -0.049620
9.83778 1.30396 9.03317 0.018106 0.003885 0.025782
8.71406 8.77165 4.22508 -0.110892 -0.107002 -0.012791
5.85776 1.68054 2.20303 0.079539 -0.119177 -0.103066
9.85670 6.91970 0.54614 0.049172 0.072254 0.028832
8.74570 3.62388 7.62219 0.031903 -0.081042 0.045736
6.15628 2.56220 7.07390 0.074538 0.058016 0.021895
1.21342 2.01205 2.41572 0.021977 0.093039 -0.002999
5.78194 8.21416 5.29694 0.112266 -0.086090 -0.065909
0.23452 9.69456 6.59061 0.112626 -0.023587 0.094198
4.87918 9.02394 2.62384 -0.142254 -0.095165 -0.089227
0.16829 7.02291 7.69822 0.030295 0.062077 0.038670
8.44597 5.77318 3.16495 0.007045 -0.053021 -0.018062
9.11717 1.16398 1.86547 0.069491 -0.000598 -0.137061
5.70997 7.44055 9.68950 0.081208 0.097647 0.046382
4.16016 5.49969 9.00904 -0.161916 -0.093541 0.022875
5.12371 4.50404 1.01648 -0.051702 -0.093086 0.049122
2.00575 1.07305 3.54054 0.062187 -0.066940 -0.046745
2.14100 1.59358 1.10656 -0.019503 0.037939 0.019218
3.64964 2.90082 9.29833 0.085276 0.069852 0.051552
5.43775 3.92365 6.56006 -0.026090 0.009575 -0.008943
6.15819 8.33654 1.88318 -0.063650 -0.052114 -0.036157
6.14079 6.62463 5.21537 -0.001656 0.099486 0.044915
4.19349 0.39352 8.45999 -0.007010 -0.024334 0.054427
5.00837 1.52954 0.80420 0.117326 0.068354 0.160252
8.54634 7.36785 3.43419 -0.020167 0.162627 0.100170
6.08218 2.34363 8.68859 -0.025435 -0.049239 -0.034920
5.52981 1.24096 6.36287 -0.004252 -0.026263 -0.058182
0.29605 6.38612 9.22676 -0.087918 0.012558 0.050581
1.24440 1.77800 8.85560 0.033539 0.052219 0.003885
8.68042 7.04330 7.49726 -0.014409 0.026083 -0.053211
0.99507 7.82112 1.11498 -0.009533 0.006707 -0.020160
7.73752 2.67407 6.70185 -0.024986 -0.001546 -0.085193
9.05354 2.76513 8.99974 0.032340 0.027661 -0.047257
6.92985 5.27111 2.80714 -0.055265 -0.072334 0.052483
4.64694 8.37769 4.11349 -0.063210 0.050212 -0.097761
5.08934 8.70235 6.72318 -0.005167 0.005208 0.035681
9.90563 8.68809 5.36385 0.014666 0.045683 0.030887
3.47673 8.76285 1.79532 0.014115 0.066189 0.080963
5.39020 0.35780 3.02687 0.087601 0.099648 -0.062749
0.74999 6.07789 6.47544 -0.003314 0.031460 0.043093
10.05236 3.69024 6.62267 -0.014391 -0.085961 -0.034201
9.00761 5.08016 4.56959 0.083629 -0.016127 0.014124
3.06390 2.76315 5.29310 0.005893 -0.090294 0.006819
9.57913 0.62427 0.35432 -0.071302 0.028769 -0.056398
6.68376 9.93858 9.58168 0.044781 0.064689 0.061375
9.39481 -0.06536 3.16722 -0.027634 0.018399 -0.033878
2.10464 4.31306 0.50578 -0.041844 -0.139144 -0.043527
9.13842 0.13429 7.78605 0.039610 0.043154 0.017260
4.02622 5.50258 3.45156 0.049272 -0.008823 0.146961
7.22850 9.29187 5.14345 0.015432 -0.001410 -0.032614
9.53385 5.46510 1.68230 -0.041024 0.002756 0.020266
8.48606 7.97531 0.36120 0.106908 0.075288 -0.051142
3.19273 0.03669 5.77567 0.001712 0.107862 -0.000608
1.43176 4.39981 4.47490 0.107131 -0.056796 -0.069429
1.03639 8.52381 7.60701 -0.224633 0.034160 0.020997
5.37870 2.98175 3.17565 -0.014357 -0.035924 0.188002
7.55852 1.89370 1.78070 -0.043297 -0.015937 -0.006769
0.79367 1.05748 5.97531 0.130646 -0.026509 -0.065256
3.77394 5.16656 4.89559 0.003041 -0.010088 0.030545
2.76442 4.05087 4.93683 -0.039721 0.123026 0.092923
8.92367 8.89884 0.18960 -0.041480 -0.027395 0.009927
3.27780 9.39873 5.14247 0.020394 -0.093897 -0.049086
2.04116 8.38731 7.52365 0.156461 0.003065 0.086504
5.01726 2.77567 4.11040 0.034585 -0.040924 -0.103261
7.58151 2.65960 1.09012 0.016990 -0.039101 -0.022377
0.18657 1.85569 6.16645 -0.037705 0.090944 0.040147
6.81516 9.55134 8.56013 -0.004562 0.028651 -0.047347
9.67262 0.61430 4.00129 0.006778 0.031467 0.007113
1.52266 5.08220 10.15799 -0.010921 0.020722 -0.119894
8.31064 0.66847 7.31301 -0.059503 -0.002438 -0.005668
4.20840 6.57431 3.38308 0.012845 0.006782 0.042633
7.56843 9.37516 6.18479 -0.023558 0.019682 -0.031862
0.35675 5.20821 2.10386 -0.028078 -0.001372 -0.039259
7.57248 0.37434 9.80006 -0.041234 -0.018134 0.019361
0.22198 9.66673 2.88983 -0.023406 0.004533 0.002680
1.90097 4.30379 1.58266 -0.050775 0.017375 -0.001446
8.75664 9.42056 8.32021 -0.024784 0.023385 -0.018881
3.12468 5.31649 2.83294 0.060056 -0.011061 0.097814
6.89794 0.12939 4.84043 -0.013362 0.007762 -0.010063
9.21522 4.59326 1.09150 -0.038124 -0.000078 0.018756
3.26126 5.97797 5.26236 -0.090656 0.100566 0.023547
1.08546 3.71028 3.75299 0.003537 -0.030328 -0.005721
-----------------------------------------------------------------------------------
total drift: -0.005096 0.030925 0.058127
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -630.1452603207 eV
energy without entropy= -630.0893208411 energy(sigma->0) = -630.12661383
d Force = 0.3198649E-02[ 0.165E-03, 0.623E-02] d Energy = 0.3176348E-02 0.223E-04
d Force =-0.2629716E+01[-0.258E+01,-0.268E+01] d Ewald =-0.2629661E+01-0.552E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.7943688E-04 (-0.1158920E+01)
number of electron 379.0000040 magnetization
augmentation part 18.6719960 magnetization
free energy = -0.630145183473E+03 energy without entropy= -0.630089222751E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 2) ---------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) :-0.2141817E-01 (-0.2545474E-01)
number of electron 379.0000040 magnetization
augmentation part 18.6770624 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8710
0.8710
free energy = -0.630166601640E+03 energy without entropy= -0.630110640909E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 3) ---------------------------------------
eigenvalue-minimisations : 4592
total energy-change (2. order) : 0.1304852E-02 (-0.6568734E-03)
number of electron 379.0000040 magnetization
augmentation part 18.6743742 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3310
1.0495 1.6126
free energy = -0.630165296787E+03 energy without entropy= -0.630109337584E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 4) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.5107657E-03 (-0.3651400E-03)
number of electron 379.0000040 magnetization
augmentation part 18.6725363 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3132
2.1467 0.8965 0.8965
free energy = -0.630164786022E+03 energy without entropy= -0.630108828119E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 5) ---------------------------------------
eigenvalue-minimisations : 4544
total energy-change (2. order) :-0.3521130E-04 (-0.7941914E-04)
number of electron 379.0000040 magnetization
augmentation part 18.6730428 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3029
2.3602 0.9952 0.9952 0.8608
free energy = -0.630164821233E+03 energy without entropy= -0.630108863367E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 6) ---------------------------------------