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 21:23:51
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = structure opt. SiCONB type 1 3(SiO)B 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 0.75 0.77 0.82 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE C 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 N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE 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 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 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 N 08Apr2002 :
energy of atom 3 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 4 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (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 1 3(SiO)B fro
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 57 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- 27 1.63 30 1.67 57 1.73 64 1.73
4 0.210 0.812 0.267- 43 1.67 50 1.69
5 0.683 0.829 0.024- 31 1.64 26 1.64 58 1.73 65 1.84
6 0.618 0.539 0.669- 32 1.65 66 1.70 1 2.30 2 2.31
7 0.217 0.113 0.501- 55 1.65 28 1.66 63 1.69 59 1.70
8 0.533 0.442 0.278- 46 1.64 27 1.67 61 1.72 41 1.84
9 0.539 0.110 0.927- 34 1.62 36 1.65 33 1.68 65 1.82
10 0.016 0.489 0.541- 40 1.61 54 1.64 53 1.64 52 1.65
11 0.436 0.006 0.680- 33 1.65 37 1.66 48 1.68 59 1.69
12 0.217 0.245 0.970- 39 1.63 29 1.64 30 1.66 68 1.85
13 0.994 0.111 0.880- 45 1.64 56 1.65 39 1.66 69 1.84
14 0.845 0.879 0.415- 35 1.62 49 1.65 70 1.82 67 1.84
15 0.603 0.162 0.208- 51 1.64 34 1.65 61 1.70 62 1.76
16 0.979 0.700 0.074- 43 1.67 38 1.69 58 1.72 71 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- 37 1.62 44 1.63 36 1.63 66 1.67
19 0.152 0.205 0.242- 29 1.65 28 1.69 25 2.52
20 0.578 0.804 0.533- 32 1.63 47 1.64 48 1.69 70 1.81
21 0.025 0.935 0.642- 49 1.66 63 1.72 60 1.73 69 1.83
22 0.497 0.877 0.253- 31 1.62 51 1.64 47 1.64 50 1.64
23 0.025 0.683 0.771- 42 1.64 52 1.66 38 1.66 60 1.75
24 0.817 0.589 0.323- 35 1.63 46 1.64 54 1.66 71 1.87
25 0.922 0.133 0.183- 56 1.68 62 1.74 67 1.83 19 2.52
26 0.615 0.734 0.913- 1 1.59 5 1.64
27 0.496 0.458 0.119- 3 1.63 8 1.67
28 0.199 0.081 0.342- 7 1.66 19 1.69
29 0.237 0.167 0.109- 12 1.64 19 1.65
30 0.353 0.325 0.930- 12 1.66 3 1.67
31 0.594 0.797 0.155- 22 1.62 5 1.64
32 0.615 0.649 0.550- 20 1.63 6 1.65
33 0.419 0.042 0.837- 11 1.65 9 1.68
34 0.510 0.163 0.074- 9 1.62 15 1.65
35 0.803 0.748 0.334- 14 1.62 24 1.63
36 0.594 0.239 0.845- 18 1.63 9 1.65
37 0.526 0.129 0.621- 18 1.62 11 1.66
38 0.051 0.657 0.931- 23 1.66 16 1.69
39 0.153 0.142 0.864- 12 1.63 13 1.66
40 0.126 0.474 0.428- 10 1.61 72 1.65
41 0.385 0.491 0.372- 8 1.84
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 1.64
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- 7 1.65 72 1.70
56 0.966 0.072 0.036- 13 1.65 25 1.68
57 0.378 0.602 0.929- 73 1.03 1 1.69 3 1.73
58 0.850 0.808 0.046- 74 1.03 16 1.72 5 1.73
59 0.315 0.995 0.566- 75 1.02 11 1.69 7 1.70
60 0.119 0.820 0.726- 76 1.02 21 1.73 23 1.75
61 0.552 0.278 0.316- 77 1.02 15 1.70 8 1.72
62 0.765 0.199 0.160- 78 1.03 25 1.74 15 1.76
63 0.076 0.086 0.584- 79 1.02 7 1.69 21 1.72
64 0.213 0.462 0.095- 80 1.02 68 1.49 3 1.73
65 0.671 0.989 0.940- 87 1.09 81 1.10 9 1.82 5 1.84
66 0.537 0.396 0.635- 94 1.09 93 1.09 18 1.67 6 1.70
67 0.916 0.015 0.319- 88 1.10 82 1.11 25 1.83 14 1.84
68 0.116 0.391 0.012- 89 1.10 83 1.10 64 1.49 12 1.85
69 0.916 0.986 0.775- 90 1.09 84 1.09 21 1.83 13 1.84
70 0.708 0.926 0.520- 85 1.09 91 1.09 20 1.81 14 1.82
71 0.921 0.557 0.175- 86 1.10 92 1.10 24 1.87 16 1.88
72 0.244 0.372 0.383- 40 1.65 55 1.70
73 0.288 0.624 0.889- 57 1.03
74 0.891 0.900 0.039- 58 1.03
75 0.314 0.908 0.515- 59 1.02
76 0.196 0.784 0.672- 60 1.02
77 0.498 0.246 0.395- 61 1.02
78 0.762 0.266 0.084- 62 1.03
79 0.010 0.162 0.591- 63 1.02
80 0.182 0.552 0.129- 64 1.02
81 0.689 0.955 0.839- 65 1.10
82 0.921 0.088 0.400- 67 1.11
83 0.085 0.446 0.925- 68 1.10
84 0.831 0.041 0.738- 69 1.09
85 0.745 0.943 0.620- 70 1.09
86 0.005 0.498 0.209- 71 1.10
87 0.756 0.049 0.968- 65 1.09
88 0.020 0.981 0.319- 67 1.10
89 0.027 0.367 0.067- 68 1.10
90 0.882 0.902 0.832- 69 1.09
91 0.660 0.017 0.487- 70 1.09
92 0.863 0.495 0.107- 71 1.10
93 0.519 0.402 0.740- 66 1.09
94 0.620 0.387 0.568- 66 1.09
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
0.532935510 0.442315680 0.278334220
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
0.495682350 0.457957600 0.119047930
0.198622890 0.081045140 0.342111730
0.237413080 0.167201090 0.109287610
0.352773260 0.325226600 0.929505350
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
0.126109600 0.473955980 0.427727110
0.385362650 0.491321470 0.371935890
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
0.378006280 0.602074990 0.929018490
0.850240620 0.807604260 0.046409770
0.315381730 0.994775220 0.566133850
0.119299970 0.819768240 0.726497340
0.552325910 0.278238200 0.316431890
0.764936640 0.199400640 0.160496810
0.075762190 0.085799520 0.584325580
0.213360220 0.462486120 0.095141080
0.671050940 0.989260100 0.940168150
0.536981950 0.396124810 0.634588970
0.916403370 0.014661280 0.318804500
0.116312160 0.390877760 0.011974180
0.916048990 0.986172100 0.775437190
0.707515250 0.925977470 0.520445740
0.920737680 0.556654070 0.174677910
0.243784920 0.371872700 0.382619240
0.287796210 0.624332290 0.889460840
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
0.181771920 0.551829100 0.128513400
0.688998490 0.955429170 0.839040890
0.920527660 0.087993310 0.400212450
0.084731540 0.446243150 0.924910620
0.831037380 0.040670380 0.737826800
0.744669300 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
0.660380680 0.016714940 0.486972070
0.863038060 0.494521660 0.106861820
0.519372910 0.402496570 0.740281170
0.620338500 0.387169340 0.567764350
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= 237
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 8 7 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 1 3(SiO)B fro
POSCAR = structure opt. SiCONB type 1 3(SiO)B fro
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 14.00 12.01 10.81 1.00
Ionic Valenz
ZVAL = 4.00 6.00 5.00 4.00 3.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.75 0.77 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 = 0.11E-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 47
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
0.53293551 0.44231568 0.27833422
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
0.49568235 0.45795760 0.11904793
0.19862289 0.08104514 0.34211173
0.23741308 0.16720109 0.10928761
0.35277326 0.32522660 0.92950535
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
0.12610960 0.47395598 0.42772711
0.38536265 0.49132147 0.37193589
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
0.37800628 0.60207499 0.92901849
0.85024062 0.80760426 0.04640977
0.31538173 0.99477522 0.56613385
0.11929997 0.81976824 0.72649734
0.55232591 0.27823820 0.31643189
0.76493664 0.19940064 0.16049681
0.07576219 0.08579952 0.58432558
0.21336022 0.46248612 0.09514108
0.67105094 0.98926010 0.94016815
0.53698195 0.39612481 0.63458897
0.91640337 0.01466128 0.31880450
0.11631216 0.39087776 0.01197418
0.91604899 0.98617210 0.77543719
0.70751525 0.92597747 0.52044574
0.92073768 0.55665407 0.17467791
0.24378492 0.37187270 0.38261924
0.28779621 0.62433229 0.88946084
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
0.18177192 0.55182910 0.12851340
0.68899849 0.95542917 0.83904089
0.92052766 0.08799331 0.40021245
0.08473154 0.44624315 0.92491062
0.83103738 0.04067038 0.73782680
0.74466930 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
0.66038068 0.01671494 0.48697207
0.86303806 0.49452166 0.10686182
0.51937291 0.40249657 0.74028117
0.62033850 0.38716934 0.56776435
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
5.41462478 4.49392731 2.82787568
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
5.03613268 4.65284922 1.20952697
2.01800856 0.82341862 3.47585518
2.41211689 1.69876307 1.11036212
3.58417632 3.30430226 9.44377436
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
1.28127354 4.81539276 4.34570744
3.91528452 4.99182614 3.77886864
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
3.84054380 6.11708190 9.43882786
8.63844470 8.20525928 0.47152326
3.20427838 10.10691624 5.75191992
1.21208770 8.32884532 7.38121297
5.61163125 2.82690011 3.21494800
7.77175626 2.02591050 1.63064759
0.76974385 0.87172312 5.93674789
2.16773984 4.69885898 0.96663337
6.81787755 10.05088262 9.55210840
5.45573661 4.02462807 6.44742394
9.31065824 0.14895860 3.23905372
1.18173155 3.97131804 0.12165767
9.30705774 10.01950854 7.87844185
7.18835494 9.40793110 5.28772872
9.35469483 5.65560535 1.77472757
2.47685479 3.77822663 3.88741148
2.92400949 6.34321607 9.03692213
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
1.84680271 5.60658366 1.30569614
7.00022466 9.70716037 8.52465544
9.35256103 0.89401203 4.06615849
0.86087245 4.53383040 9.39709190
8.44333978 0.41321106 7.49632029
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
6.70946771 0.16982379 4.94763623
8.76846669 5.02434007 1.08571609
5.27682877 4.08936515 7.52125669
6.30263916 3.93364049 5.76848580
--------------------------------------------------------------------------------------------------------
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 288579. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 10720. kBytes
fftplans : 12087. kBytes
grid : 35449. kBytes
one-center: 288. kBytes
wavefun : 200035. 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 1501 (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 : 3792
total energy-change (2. order) : 0.1982298E+04 (-0.1637931E+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 = -11954.66327683
-Hartree energ DENC = -7090.99699262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 956.79052427
PAW double counting = 15435.69342063 -15064.47387034
entropy T*S EENTRO = 0.00645355
eigenvalues EBANDS = -245.62725298
atomic energy EATOM = 19468.19153671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1982.29820824 eV
energy without entropy = 1982.29175469 energy(sigma->0) = 1982.29605705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4626
total energy-change (2. order) :-0.2482038E+04 (-0.2403703E+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 = -11954.66327683
-Hartree energ DENC = -7090.99699262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 956.79052427
PAW double counting = 15435.69342063 -15064.47387034
entropy T*S EENTRO = -0.04787415
eigenvalues EBANDS = -2727.61141989
atomic energy EATOM = 19468.19153671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -499.74028638 eV
energy without entropy = -499.69241223 energy(sigma->0) = -499.72432833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 4461
total energy-change (2. order) :-0.2007188E+03 (-0.1993130E+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 = -11954.66327683
-Hartree energ DENC = -7090.99699262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 956.79052427
PAW double counting = 15435.69342063 -15064.47387034
entropy T*S EENTRO = -0.05572222
eigenvalues EBANDS = -2928.32235200
atomic energy EATOM = 19468.19153671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -700.45906655 eV
energy without entropy = -700.40334433 energy(sigma->0) = -700.44049248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 4551
total energy-change (2. order) :-0.4374023E+01 (-0.4356002E+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 = -11954.66327683
-Hartree energ DENC = -7090.99699262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 956.79052427
PAW double counting = 15435.69342063 -15064.47387034
entropy T*S EENTRO = -0.05580783
eigenvalues EBANDS = -2932.69628975
atomic energy EATOM = 19468.19153671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -704.83308992 eV
energy without entropy = -704.77728209 energy(sigma->0) = -704.81448731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 4524
total energy-change (2. order) :-0.1311657E+00 (-0.1309700E+00)
number of electron 378.9999905 magnetization
augmentation part 24.4378812 magnetization
Broyden mixing:
rms(total) = 0.64363E+01 rms(broyden)= 0.64330E+01
rms(prec ) = 0.79240E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 477.37766585
Ewald energy TEWEN = -11954.66327683
-Hartree energ DENC = -7090.99699262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 956.79052427
PAW double counting = 15435.69342063 -15064.47387034
entropy T*S EENTRO = -0.05581204
eigenvalues EBANDS = -2932.82745123
atomic energy EATOM = 19468.19153671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -704.96425561 eV
energy without entropy = -704.90844357 energy(sigma->0) = -704.94565160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 4308
total energy-change (2. order) : 0.7982428E+02 (-0.3222009E+02)
number of electron 378.9999930 magnetization
augmentation part 18.7651106 magnetization
Broyden mixing:
rms(total) = 0.30866E+01 rms(broyden)= 0.30851E+01
rms(prec ) = 0.33169E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1014
1.1014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 477.37766585
Ewald energy TEWEN = -11954.66327683
-Hartree energ DENC = -7849.47506291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1007.56030377
PAW double counting = 27218.48732335 -26859.43230168
entropy T*S EENTRO = -0.01658704
eigenvalues EBANDS = -2133.16957475
atomic energy EATOM = 19468.19153671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -625.13997353 eV
energy without entropy = -625.12338649 energy(sigma->0) = -625.13444452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 4686
total energy-change (2. order) : 0.1643584E+01 (-0.1452149E+01)
number of electron 378.9999929 magnetization
augmentation part 18.5534246 magnetization
Broyden mixing:
rms(total) = 0.13701E+01 rms(broyden)= 0.13699E+01
rms(prec ) = 0.15491E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2362
1.0834 1.3889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 477.37766585
Ewald energy TEWEN = -11954.66327683
-Hartree energ DENC = -7938.72586937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1014.43218376
PAW double counting = 39163.38908801 -38804.45064094
entropy T*S EENTRO = -0.03705541
eigenvalues EBANDS = -2049.01002095
atomic energy EATOM = 19468.19153671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -623.49638916 eV
energy without entropy = -623.45933375 energy(sigma->0) = -623.48403736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 4659
total energy-change (2. order) : 0.3473668E+00 (-0.2370435E+00)
number of electron 378.9999931 magnetization
augmentation part 18.5345266 magnetization
Broyden mixing:
rms(total) = 0.66162E+00 rms(broyden)= 0.66143E+00
rms(prec ) = 0.81751E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3199
1.9802 1.1326 0.8470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 477.37766585
Ewald energy TEWEN = -11954.66327683
-Hartree energ DENC = -7994.68225648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1018.62793737
PAW double counting = 45716.00306717 -45357.68706962
entropy T*S EENTRO = -0.05237900
eigenvalues EBANDS = -1996.26424754
atomic energy EATOM = 19468.19153671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -623.14902236 eV
energy without entropy = -623.09664336 energy(sigma->0) = -623.13156269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 4389
total energy-change (2. order) : 0.3094825E+00 (-0.6547221E-01)
number of electron 378.9999928 magnetization
augmentation part 18.5809479 magnetization
Broyden mixing:
rms(total) = 0.26066E+00 rms(broyden)= 0.26052E+00
rms(prec ) = 0.33548E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2832
2.3445 1.0704 1.0704 0.6475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 477.37766585
Ewald energy TEWEN = -11954.66327683
-Hartree energ DENC = -8022.98602219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1020.94837630
PAW double counting = 49077.23409288 -48719.27650548
entropy T*S EENTRO = -0.04610538
eigenvalues EBANDS = -1969.61930172
atomic energy EATOM = 19468.19153671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -622.83953985 eV
energy without entropy = -622.79343447 energy(sigma->0) = -622.82417139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 4353
total energy-change (2. order) :-0.3182521E-01 (-0.2535414E-01)
number of electron 378.9999929 magnetization
augmentation part 18.5414679 magnetization
Broyden mixing:
rms(total) = 0.13534E+00 rms(broyden)= 0.13513E+00
rms(prec ) = 0.24165E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2123
2.3261 1.3133 0.9606 0.9606 0.5007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 477.37766585
Ewald energy TEWEN = -11954.66327683
-Hartree energ DENC = -8045.80993008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1022.65266174
PAW double counting = 50873.85691623 -50516.10972618
entropy T*S EENTRO = -0.03660942
eigenvalues EBANDS = -1948.33060308
atomic energy EATOM = 19468.19153671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -622.87136506 eV
energy without entropy = -622.83475564 energy(sigma->0) = -622.85916192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 4632
total energy-change (2. order) : 0.3301960E-02 (-0.4088978E-02)
number of electron 378.9999929 magnetization
augmentation part 18.5623851 magnetization
Broyden mixing:
rms(total) = 0.98164E-01 rms(broyden)= 0.97878E-01
rms(prec ) = 0.18068E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1735
2.3536 1.4257 0.9746 0.9286 0.9286 0.4299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 477.37766585
Ewald energy TEWEN = -11954.66327683
-Hartree energ DENC = -8048.03759616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1022.82536876
PAW double counting = 50815.21506079 -50457.45343626
entropy T*S EENTRO = -0.05186334
eigenvalues EBANDS = -1946.27152262
atomic energy EATOM = 19468.19153671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -622.86806310 eV
energy without entropy = -622.81619976 energy(sigma->0) = -622.85077532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4875
total energy-change (2. order) :-0.3580348E-02 (-0.3103106E-02)
number of electron 378.9999929 magnetization
augmentation part 18.5319269 magnetization
Broyden mixing:
rms(total) = 0.83711E-01 rms(broyden)= 0.83465E-01
rms(prec ) = 0.16242E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2033
2.2505 2.2505 1.0203 1.0203 0.7527 0.7527 0.3762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 477.37766585
Ewald energy TEWEN = -11954.66327683
-Hartree energ DENC = -8050.83481630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1022.99617101
PAW double counting = 50785.48514252 -50427.70559780
entropy T*S EENTRO = -0.04311449
eigenvalues EBANDS = -1943.67535413
atomic energy EATOM = 19468.19153671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -622.87164345 eV
energy without entropy = -622.82852896 energy(sigma->0) = -622.85727195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 4569
total energy-change (2. order) : 0.7357293E-02 (-0.1064651E-02)
number of electron 378.9999929 magnetization
augmentation part 18.5489343 magnetization
Broyden mixing:
rms(total) = 0.18005E-01 rms(broyden)= 0.17821E-01
rms(prec ) = 0.22936E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2145
2.3826 2.3826 1.0185 1.0185 1.0203 0.7586 0.7586 0.3760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 477.37766585
Ewald energy TEWEN = -11954.66327683
-Hartree energ DENC = -8051.78330648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1023.05507708
PAW double counting = 50643.47389868 -50285.66161948
entropy T*S EENTRO = -0.05484249
eigenvalues EBANDS = -1942.79941919
atomic energy EATOM = 19468.19153671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -622.86428615 eV
energy without entropy = -622.80944366 energy(sigma->0) = -622.84600532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 4290
total energy-change (2. order) :-0.9211751E-03 (-0.3454589E-03)
number of electron 378.9999929 magnetization
augmentation part 18.5481722 magnetization
Broyden mixing:
rms(total) = 0.97006E-02 rms(broyden)= 0.96819E-02
rms(prec ) = 0.11930E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2394
2.5443 2.5443 1.1540 1.1540 0.9861 0.9861 0.7044 0.7044 0.3772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 477.37766585
Ewald energy TEWEN = -11954.66327683
-Hartree energ DENC = -8052.99287907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1023.12723292
PAW double counting = 50608.24316432 -50250.42789121
entropy T*S EENTRO = -0.05545086
eigenvalues EBANDS = -1941.66530916
atomic energy EATOM = 19468.19153671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -622.86520733 eV
energy without entropy = -622.80975647 energy(sigma->0) = -622.84672371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 4497
total energy-change (2. order) :-0.4367907E-03 (-0.1207647E-03)
number of electron 378.9999929 magnetization
augmentation part 18.5495864 magnetization
Broyden mixing:
rms(total) = 0.10275E-01 rms(broyden)= 0.10263E-01
rms(prec ) = 0.19541E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2239
2.6675 2.5183 0.9456 0.9456 1.1405 1.1405 1.0357 0.7346 0.7346 0.3761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 477.37766585
Ewald energy TEWEN = -11954.66327683
-Hartree energ DENC = -8053.42072646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1023.14873724
PAW double counting = 50563.47738176 -50205.65577238
entropy T*S EENTRO = -0.05583826
eigenvalues EBANDS = -1941.26535175
atomic energy EATOM = 19468.19153671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -622.86564412 eV
energy without entropy = -622.80980585 energy(sigma->0) = -622.84703136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 5181
total energy-change (2. order) : 0.1101628E-03 (-0.2502930E-04)
number of electron 378.9999929 magnetization
augmentation part 18.5479761 magnetization
Broyden mixing:
rms(total) = 0.39163E-02 rms(broyden)= 0.38824E-02
rms(prec ) = 0.75075E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2632
2.8303 2.5086 1.7018 0.9981 0.9981 1.0139 1.0139 0.9312 0.7613 0.7613
0.3760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 477.37766585
Ewald energy TEWEN = -11954.66327683
-Hartree energ DENC = -8053.63031165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1023.15973581
PAW double counting = 50556.14974686 -50198.32638212
entropy T*S EENTRO = -0.05517442
eigenvalues EBANDS = -1941.06907416
atomic energy EATOM = 19468.19153671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -622.86553396 eV
energy without entropy = -622.81035954 energy(sigma->0) = -622.84714248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 4227
total energy-change (2. order) :-0.1316313E-04 (-0.1291325E-04)
number of electron 378.9999929 magnetization
augmentation part 18.5487135 magnetization
Broyden mixing:
rms(total) = 0.22270E-02 rms(broyden)= 0.22213E-02
rms(prec ) = 0.44488E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2766
2.9502 2.5045 2.0953 0.9394 0.9394 1.0760 1.0760 1.0825 0.7809 0.7498
0.7498 0.3759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 477.37766585
Ewald energy TEWEN = -11954.66327683
-Hartree energ DENC = -8053.79509230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1023.16815278
PAW double counting = 50551.62272851 -50193.79942139
entropy T*S EENTRO = -0.05540839
eigenvalues EBANDS = -1940.91243206
atomic energy EATOM = 19468.19153671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -622.86554712 eV
energy without entropy = -622.81013873 energy(sigma->0) = -622.84707766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2985
total energy-change (2. order) : 0.4897753E-05 (-0.1678774E-05)
number of electron 378.9999929 magnetization
augmentation part 18.5487135 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 477.37766585
Ewald energy TEWEN = -11954.66327683
-Hartree energ DENC = -8053.86288868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1023.17099053
PAW double counting = 50552.32025809 -50194.49721839
entropy T*S EENTRO = -0.05528327
eigenvalues EBANDS = -1940.84732624
atomic energy EATOM = 19468.19153671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -622.86554222 eV
energy without entropy = -622.81025895 energy(sigma->0) = -622.84711446
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7089 0.6991 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.9301 2 -85.6385 3 -86.7591 4 -86.0035 5 -86.5898
6 -86.3974 7 -85.7783 8 -86.7102 9 -86.6492 10 -86.5245
11 -86.9920 12 -86.4062 13 -86.6746 14 -85.8851 15 -86.6406
16 -86.6337 17 -86.5513 18 -86.7159 19 -86.2378 20 -86.6695
21 -85.8203 22 -86.9575 23 -86.7563 24 -86.6596 25 -86.4226
26 -73.3018 27 -72.8784 28 -72.4576 29 -72.5135 30 -72.8218
31 -72.7358 32 -73.0208 33 -72.9813 34 -72.6548 35 -72.5536
36 -72.8734 37 -72.8293 38 -72.7746 39 -72.7836 40 -71.5563
41 -70.9297 42 -72.5968 43 -72.7336 44 -72.8892 45 -72.7710
46 -72.8573 47 -72.7901 48 -73.1903 49 -72.2127 50 -72.5756
51 -72.9099 52 -72.6150 53 -72.6600 54 -72.7104 55 -71.5653
56 -73.0598 57 -65.6850 58 -65.0050 59 -64.8995 60 -64.7979
61 -64.7481 62 -65.3111 63 -64.4497 64 -65.3842 65 -50.1778
66 -50.9897 67 -50.1673 68 -50.9568 69 -50.0712 70 -49.8956
71 -50.2920 72 -30.8171 73 -36.4965 74 -35.8447 75 -35.9328
76 -35.7634 77 -35.5548 78 -36.1588 79 -35.4862 80 -35.8298
81 -34.6572 82 -34.5142 83 -34.0242 84 -34.5568 85 -34.4121
86 -34.3272 87 -34.5467 88 -34.3725 89 -34.3389 90 -34.4030
91 -34.1882 92 -34.3884 93 -37.7652 94 -37.7475
E-fermi : 3.0671 XC(G=0): -9.0628 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2584 2.00000
2 -17.9605 2.00000
3 -17.8654 2.00000
4 -17.7585 2.00000
5 -17.6448 2.00000
6 -17.5741 2.00000
7 -17.5593 2.00000
8 -17.4171 2.00000
9 -17.3029 2.00000
10 -17.1917 2.00000
11 -17.1380 2.00000
12 -17.0892 2.00000
13 -16.9304 2.00000
14 -16.8885 2.00000
15 -16.8350 2.00000
16 -16.8124 2.00000
17 -16.7237 2.00000
18 -16.7086 2.00000
19 -16.6244 2.00000
20 -16.5821 2.00000
21 -16.5440 2.00000
22 -16.4630 2.00000
23 -16.4281 2.00000
24 -16.4007 2.00000
25 -16.3541 2.00000
26 -16.2672 2.00000
27 -16.2302 2.00000
28 -16.1355 2.00000
29 -15.3315 2.00000
30 -14.9362 2.00000
31 -14.1767 2.00000
32 -13.6747 2.00000
33 -13.5952 2.00000
34 -13.3593 2.00000
35 -13.3038 2.00000
36 -13.1810 2.00000
37 -12.9185 2.00000
38 -12.8218 2.00000
39 -12.6343 2.00000
40 -12.4913 2.00000
41 -10.1379 2.00000
42 -10.0190 2.00000
43 -9.5769 2.00000
44 -9.5252 2.00000
45 -9.2877 2.00000
46 -8.6357 2.00000
47 -7.6593 2.00000
48 -7.3024 2.00000
49 -7.0823 2.00000
50 -6.9772 2.00000
51 -6.8796 2.00000
52 -6.7092 2.00000
53 -6.6427 2.00000
54 -6.4200 2.00000
55 -6.3501 2.00000
56 -6.3111 2.00000
57 -6.1776 2.00000
58 -6.0484 2.00000
59 -5.8132 2.00000
60 -5.6348 2.00000
61 -5.4388 2.00000
62 -5.3505 2.00000
63 -5.2853 2.00000
64 -5.2194 2.00000
65 -5.0160 2.00000
66 -4.9662 2.00000
67 -4.8676 2.00000
68 -4.8063 2.00000
69 -4.6998 2.00000
70 -4.6262 2.00000
71 -4.5410 2.00000
72 -4.4015 2.00000
73 -4.2973 2.00000
74 -4.1936 2.00000
75 -4.1824 2.00000
76 -4.1315 2.00000
77 -4.0430 2.00000
78 -3.9199 2.00000
79 -3.8741 2.00000
80 -3.8605 2.00000
81 -3.8513 2.00000
82 -3.7349 2.00000
83 -3.6277 2.00000
84 -3.5714 2.00000
85 -3.5336 2.00000
86 -3.5199 2.00000
87 -3.4172 2.00000
88 -3.3932 2.00000
89 -3.3572 2.00000
90 -3.2556 2.00000
91 -3.2540 2.00000
92 -3.1658 2.00000
93 -3.0240 2.00000
94 -2.9624 2.00000
95 -2.9071 2.00000
96 -2.8275 2.00000
97 -2.7589 2.00000
98 -2.6972 2.00000
99 -2.6920 2.00000
100 -2.5895 2.00000
101 -2.5625 2.00000
102 -2.4692 2.00000
103 -2.4404 2.00000
104 -2.4078 2.00000
105 -2.3249 2.00000
106 -2.2893 2.00000
107 -2.2370 2.00000
108 -2.1794 2.00000
109 -2.1373 2.00000
110 -2.0265 2.00000
111 -1.9609 2.00000
112 -1.9436 2.00000
113 -1.8513 2.00000
114 -1.8100 2.00000
115 -1.7150 2.00000
116 -1.6661 2.00000
117 -1.6350 2.00000
118 -1.5726 2.00000
119 -1.5476 2.00000
120 -1.4767 2.00000
121 -1.4512 2.00000
122 -1.3964 2.00000
123 -1.3474 2.00000
124 -1.2536 2.00000
125 -1.2288 2.00000
126 -1.2042 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 -4218.44487 -4275.79579 -3460.52655 227.33129 -137.53187 190.63008
Hartree 2582.76590 2478.21486 2992.89643 -109.24274 -86.64450 94.18969
E(xc) -1639.84408 -1639.82858 -1639.67421 0.28076 -0.14361 0.11942
Local -3619.56772 -3433.95528 -4756.48555 -90.06625 221.82480 -274.00597
n-local -98.20423 -96.26329 -93.86176 17.36605 -2.43359 1.08369
augment 89.17556 89.15681 85.87402 -3.41489 -0.65888 -0.83435
Kinetic 6421.35719 6409.78446 6388.39916 -55.82250 6.31256 -14.51349
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.3845700 8.6908614 -6.0007948 -13.5682833 0.7248924 -3.3309452
in kB -8.2258443 13.2767655 -9.1672323 -20.7278549 1.1073962 -5.0885840
external PRESSURE = -1.3721037 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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-.584E+02 -.804E+02 -.495E+02 0.591E+02 0.764E+02 0.584E+02 -.534E+00 0.404E+01 -.895E+01 0.193E-02 -.283E-03 0.390E-02
0.116E+02 -.180E+02 0.510E+01 -.664E+01 0.152E+02 -.231E+01 -.524E+01 0.255E+01 -.266E+01 0.534E-02 0.188E-02 -.485E-02
0.676E+01 -.792E+02 -.102E+03 -.856E+00 0.703E+02 0.114E+03 -.606E+01 0.877E+01 -.131E+02 0.505E-02 -.407E-02 0.698E-02
-.960E+00 0.179E+02 -.124E+01 -.218E+01 -.184E+02 0.391E+01 0.314E+01 0.511E+00 -.268E+01 -.232E-02 0.237E-02 0.180E-02
0.114E+03 -.594E+02 0.448E+02 -.133E+03 0.607E+02 -.555E+02 0.158E+02 -.547E-01 0.843E+01 -.795E-02 -.259E-02 -.368E-02
0.178E+02 -.274E+02 0.189E+02 -.226E+02 0.246E+02 -.226E+02 0.484E+01 0.290E+01 0.358E+01 0.438E-02 0.426E-02 -.115E-02
0.889E+02 -.162E+02 0.255E+02 -.911E+02 0.122E+02 -.295E+02 0.236E+01 0.404E+01 0.409E+01 0.872E-02 -.104E-02 0.669E-02
0.639E+01 0.233E+02 0.106E+01 -.388E+01 -.241E+02 -.226E+01 -.255E+01 0.838E+00 0.126E+01 0.218E-02 0.166E-02 0.481E-03
-.238E+02 -.353E+02 -.854E+01 0.249E+02 0.340E+02 0.642E+01 -.988E+00 0.133E+01 0.210E+01 -.118E-02 0.299E-02 -.243E-02
-.219E+01 0.475E+02 0.125E+02 0.174E+01 -.447E+02 -.113E+02 0.357E+00 -.277E+01 -.132E+01 0.569E-02 -.328E-02 0.484E-02
-.748E+01 -.150E+02 0.435E+02 0.650E+01 0.138E+02 -.439E+02 0.482E+00 0.278E+01 0.379E+01 -.584E-03 -.283E-02 -.527E-02
0.449E+02 -.242E+02 0.337E+02 -.513E+02 0.258E+02 -.364E+02 0.630E+01 -.166E+01 0.258E+01 0.434E-03 -.315E-03 0.881E-03
-.260E+02 -.388E+02 -.391E+00 0.288E+02 0.450E+02 -.832E-01 -.279E+01 -.619E+01 0.459E+00 0.569E-03 0.549E-03 0.759E-03
0.152E+02 0.675E+02 0.294E+02 -.152E+02 -.736E+02 -.330E+02 0.801E-01 0.606E+01 0.360E+01 -.315E-03 0.395E-03 -.425E-03
-.641E+02 0.299E+02 0.303E+02 0.695E+02 -.323E+02 -.341E+02 -.542E+01 0.236E+01 0.371E+01 0.574E-03 -.382E-04 0.154E-03
0.266E+02 0.152E+02 -.479E+02 -.306E+02 -.174E+02 0.535E+02 0.380E+01 0.230E+01 -.563E+01 -.129E-02 0.322E-03 -.832E-03
-.741E+01 -.579E+02 0.390E+02 0.722E+01 0.624E+02 -.442E+02 0.189E+00 -.454E+01 0.520E+01 0.666E-04 -.116E-02 0.174E-02
0.368E+02 -.361E+02 0.816E+01 -.412E+02 0.416E+02 -.778E+01 0.447E+01 -.546E+01 -.400E+00 0.115E-02 0.704E-04 -.114E-02
0.115E+02 -.578E+02 -.322E+02 -.136E+02 0.640E+02 0.349E+02 0.218E+01 -.633E+01 -.250E+01 0.195E-02 -.248E-02 0.813E-04
-.754E+01 0.169E+02 0.409E+02 0.845E+01 -.186E+02 -.459E+02 -.912E+00 0.169E+01 0.500E+01 -.657E-03 0.752E-03 0.386E-03
0.734E+01 -.423E+02 -.243E+02 -.707E+01 0.457E+02 0.281E+02 -.242E+00 -.339E+01 -.382E+01 0.938E-03 0.463E-03 -.138E-02
0.152E+02 -.196E+02 0.390E+02 -.169E+02 0.225E+02 -.435E+02 0.169E+01 -.289E+01 0.448E+01 0.268E-02 -.814E-03 0.135E-02
0.328E+02 -.127E+02 0.182E+02 -.370E+02 0.155E+02 -.201E+02 0.428E+01 -.280E+01 0.192E+01 0.104E-03 0.948E-04 0.343E-04
-.140E+02 -.818E+01 -.371E+02 0.159E+02 0.905E+01 0.421E+02 -.190E+01 -.858E+00 -.501E+01 -.316E-03 0.708E-03 -.529E-03
-.259E+02 0.275E+02 -.160E+02 0.302E+02 -.305E+02 0.180E+02 -.425E+01 0.298E+01 -.186E+01 0.200E-02 -.133E-02 0.717E-03
-.280E+02 -.217E+02 -.973E+01 0.323E+02 0.247E+02 0.112E+02 -.430E+01 -.306E+01 -.146E+01 -.184E-03 0.311E-03 0.714E-03
-.340E+02 0.171E+02 0.599E+01 0.390E+02 -.188E+02 -.590E+01 -.507E+01 0.161E+01 -.870E-01 0.584E-03 0.125E-02 -.451E-03
0.495E+02 0.395E+01 -.268E+02 -.542E+02 -.511E+01 0.296E+02 0.466E+01 0.116E+01 -.273E+01 0.242E-02 -.948E-03 0.150E-02
0.113E+02 0.309E+02 -.172E+02 -.131E+02 -.352E+02 0.201E+02 0.182E+01 0.437E+01 -.289E+01 0.543E-03 0.109E-02 0.436E-03
0.447E+01 -.441E+02 0.154E+02 -.689E+01 0.488E+02 -.171E+02 0.241E+01 -.473E+01 0.172E+01 -.406E-03 0.537E-03 -.674E-03
0.268E+02 0.335E+02 0.290E+02 -.296E+02 -.365E+02 -.323E+02 0.283E+01 0.303E+01 0.331E+01 0.123E-02 -.119E-02 0.256E-02
0.297E+02 -.239E+02 -.360E+02 -.319E+02 0.243E+02 0.417E+02 0.168E+01 -.348E+00 -.527E+01 -.245E-02 -.805E-03 -.682E-03
-.223E+02 -.500E+01 0.431E+02 0.263E+02 0.445E+01 -.478E+02 -.387E+01 0.437E+00 0.399E+01 -.193E-02 -.936E-03 -.141E-02
-----------------------------------------------------------------------------------------------
0.522E+02 -.866E+02 -.192E+02 -.149E-12 -.225E-12 0.199E-12 -.522E+02 0.865E+02 0.192E+02 0.338E-02 0.322E-01 -.109E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.18148 6.55890 8.50490 -0.062675 0.481425 0.036456
8.00306 5.41407 8.32606 0.271971 0.591265 -0.694629
3.73537 4.67712 0.22942 -0.238461 0.040570 0.567892
2.13552 8.24705 2.71236 0.075865 0.003013 0.288650
6.94085 8.42362 0.24863 -0.038295 0.154611 0.219120
6.27425 5.47233 6.80196 0.661069 4.763786 0.620559
2.19989 1.14962 5.09005 0.377248 1.248076 -0.139723
5.41462 4.49393 2.82788 -3.421235 0.556134 1.750801
5.48027 1.11594 9.41776 -0.116353 -0.196790 0.045323
0.15942 4.96810 5.49271 1.578617 -0.436333 -0.907391
4.42886 0.06247 6.90633 -0.023460 0.169447 -0.318088
2.20105 2.49009 9.85513 -0.086808 -0.039633 -0.050829
10.09850 1.12801 8.94414 0.100817 -0.065314 -0.120961
8.58933 8.93534 4.21949 -0.005419 -0.046607 0.090873
6.12362 1.64858 2.10831 -0.177409 -0.009818 0.175550
9.94369 7.11417 0.74736 0.230412 0.117183 0.218418
8.81990 3.45179 7.34355 0.638067 -0.617629 -0.036763
6.11209 2.58359 6.96362 1.091417 -5.250665 1.135286
1.54386 2.08495 2.46174 0.926765 0.636363 0.918157
5.86955 8.16900 5.41106 -0.207082 -0.072842 -0.173764
0.25619 9.49591 6.52595 0.157513 0.154298 -0.100798
5.05020 8.90964 2.57299 -0.209823 -0.160399 0.229228
0.25069 6.94158 7.83772 0.646580 -0.058523 -0.234465
8.29792 5.98678 3.27707 0.235486 0.155118 0.118790
9.36329 1.35375 1.86060 -0.330516 -0.197123 -0.104513
6.24520 7.45873 9.28053 0.120229 -0.224395 0.027083
5.03613 4.65285 1.20953 0.197604 0.048450 0.000529
2.01801 0.82342 3.47586 -0.180587 0.165792 -0.528474
2.41212 1.69876 1.11036 -0.053419 -0.037230 0.049416
3.58418 3.30430 9.44377 0.140516 0.064008 -0.093180
6.03278 8.09290 1.57259 0.134176 -0.014200 -0.153305
6.24662 6.58923 5.59244 0.359436 0.167687 0.156888
4.25330 0.42908 8.50670 0.055050 0.055080 0.151500
5.18216 1.66050 0.75579 0.031166 0.018221 -0.067835
8.15626 7.60304 3.39787 -0.004464 -0.031879 -0.034484
6.03269 2.43138 8.58414 0.083969 -0.147611 0.503400
5.34215 1.31175 6.30774 0.133037 -0.777665 0.187893
0.51455 6.67222 9.45388 -0.142749 -0.042812 -0.023633
1.55519 1.44703 8.77794 -0.036485 0.010968 0.063717
1.28127 4.81539 4.34571 2.741323 -2.142964 -1.405961
3.91528 4.99183 3.77887 0.595607 -2.811127 -1.890109
8.77892 6.86275 7.70093 -0.401656 -0.343099 0.339275
1.03912 7.92389 1.49821 -0.153963 -0.109148 -0.195133
7.68428 2.50389 6.55747 0.629723 -0.105802 -0.075398
9.34755 2.54998 8.61948 -0.117738 0.138680 0.026357
6.82587 5.29769 3.06480 -0.416034 -0.097997 0.071202
4.93902 8.21401 4.05740 0.138615 0.095557 -0.000739
5.04152 8.66692 6.79235 0.066262 -0.166105 0.120463
9.81317 8.58610 5.27538 -0.089696 -0.029083 -0.016540
3.52591 8.85048 1.96182 0.079007 -0.006362 -0.078191
5.78951 0.19760 2.79836 0.087194 0.084486 -0.074619
0.79566 5.79632 6.77044 -0.286684 0.232750 0.437051
9.97904 3.50481 6.15558 -0.578725 0.009610 0.488831
8.98555 5.49660 4.70443 -0.457541 0.045326 0.025783
2.77413 2.69654 5.16161 -0.515589 1.511126 -2.242184
9.81247 0.73354 0.36538 -0.001055 0.057901 0.132962
3.84054 6.11708 9.43883 0.040923 0.011418 -0.104245
8.63844 8.20526 0.47152 -0.041961 -0.049180 -0.053403
3.20428 10.10692 5.75192 0.020640 -0.186698 0.100317
1.21209 8.32885 7.38121 -0.097074 -0.003365 0.072850
5.61163 2.82690 3.21495 0.220042 0.163868 0.052875
7.77176 2.02591 1.63065 0.154974 0.039922 -0.059570
0.76974 0.87172 5.93675 -0.241792 -0.284378 0.116646
2.16774 4.69886 0.96663 -0.148390 -0.112085 -0.462126
6.81788 10.05088 9.55211 0.003449 -0.014915 -0.008036
5.45574 4.02463 6.44742 -3.271820 1.219889 -2.293426
9.31066 0.14896 3.23905 0.094470 0.151342 -0.080841
1.18173 3.97132 0.12166 0.160038 0.082078 0.072754
9.30706 10.01951 7.87844 -0.032568 -0.010130 0.055519
7.18835 9.40793 5.28773 0.046282 0.041535 -0.014127
9.35469 5.65561 1.77473 -0.083375 -0.001517 -0.103668
2.47685 3.77823 3.88741 -0.499856 1.652132 3.329187
2.92401 6.34322 9.03692 -0.031366 -0.019901 -0.029719
9.05685 9.14667 0.39294 -0.000220 -0.011668 -0.014721
3.18913 9.22305 5.23699 0.000969 -0.038786 0.002870
1.99536 7.96869 6.82696 -0.013380 -0.009490 -0.027111
5.06474 2.49636 4.01146 -0.268372 0.094302 -0.019325
7.73876 2.69944 0.85356 0.006184 -0.029527 0.015051
0.10278 1.64274 6.00056 0.058545 0.017400 -0.025108
1.84680 5.60658 1.30570 0.052625 -0.097097 0.222400
7.00022 9.70716 8.52466 -0.004599 0.017012 -0.006583
9.35256 0.89401 4.06616 0.031906 -0.015602 0.018588
0.86087 4.53383 9.39709 -0.033845 -0.013808 -0.030316
8.44334 0.41321 7.49632 -0.002015 -0.014915 -0.008746
7.56584 9.57934 6.29807 0.008876 0.011679 -0.005095
0.04671 5.06074 2.12649 0.050940 -0.002944 0.071276
7.68062 0.50116 9.83628 0.006210 -0.020675 -0.001522
0.19972 9.96258 3.23808 0.016869 -0.031122 0.000565
0.27229 3.72886 0.68237 -0.021324 -0.003803 0.037285
8.95753 9.15970 8.45515 -0.011234 0.029995 0.008246
6.70947 0.16982 4.94764 -0.013044 0.005853 0.010641
8.76847 5.02434 1.08572 -0.023555 -0.052736 0.010625
5.27683 4.08937 7.52126 -0.551055 0.053144 0.462002
6.30264 3.93364 5.76849 0.186079 -0.105002 -0.747754
-----------------------------------------------------------------------------------
total drift: -0.029864 -0.024422 0.000416
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -622.8655422217 eV
energy without entropy= -622.8102589488 energy(sigma->0) = -622.84711446
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) : 0.1036706E+01 (-0.6912079E+02)
number of electron 379.0000101 magnetization
augmentation part 18.5732365 magnetization
free energy = -0.621828840749E+03 energy without entropy= -0.621781980961E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
eigenvalue-minimisations : 4452
total energy-change (2. order) :-0.2618105E+01 (-0.3361286E+01)
number of electron 379.0000099 magnetization
augmentation part 18.7460748 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7132
0.7132
free energy = -0.624446945553E+03 energy without entropy= -0.624409798610E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
eigenvalue-minimisations : 4461
total energy-change (2. order) : 0.3437208E+00 (-0.1192526E+00)
number of electron 379.0000100 magnetization
augmentation part 18.6340057 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7704
0.7704 0.7704
free energy = -0.624103224757E+03 energy without entropy= -0.624069979007E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
eigenvalue-minimisations : 4425
total energy-change (2. order) : 0.1734328E+00 (-0.3859575E-01)
number of electron 379.0000098 magnetization
augmentation part 18.6407162 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9083
1.1793 1.1793 0.3662
free energy = -0.623929792004E+03 energy without entropy= -0.623882543043E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
eigenvalue-minimisations : 4425
total energy-change (2. order) : 0.1369300E+00 (-0.3294528E-01)
number of electron 379.0000099 magnetization
augmentation part 18.6036302 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0562
1.7322 1.2761 0.8634 0.3532
free energy = -0.623792862006E+03 energy without entropy= -0.623731083172E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
eigenvalue-minimisations : 4767
total energy-change (2. order) : 0.1903962E-01 (-0.1031724E-01)
number of electron 379.0000099 magnetization
augmentation part 18.6039091 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1571
2.2634 1.2623 0.9565 0.9565 0.3469
free energy = -0.623773822388E+03 energy without entropy= -0.623714435455E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
eigenvalue-minimisations : 4434
total energy-change (2. order) :-0.7192258E-03 (-0.5147607E-02)
number of electron 379.0000099 magnetization
augmentation part 18.5995025 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1309
2.4015 0.3466 1.1294 1.1294 0.8894 0.8894
free energy = -0.623774541614E+03 energy without entropy= -0.623714325767E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
eigenvalue-minimisations : 4623
total energy-change (2. order) : 0.1436194E-02 (-0.6400355E-03)
number of electron 379.0000099 magnetization
augmentation part 18.6034440 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1829
2.4663 1.3236 1.3236 0.3462 0.9394 0.9394 0.9416
free energy = -0.623773105420E+03 energy without entropy= -0.623712671633E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
eigenvalue-minimisations : 4452
total energy-change (2. order) : 0.4577454E-03 (-0.4644603E-03)
number of electron 379.0000099 magnetization
augmentation part 18.5998230 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2413
2.8164 1.8821 0.3462 1.0263 1.0263 1.1870 0.8228 0.8228
free energy = -0.623772647675E+03 energy without entropy= -0.623712108553E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
eigenvalue-minimisations : 5388
total energy-change (2. order) : 0.3330738E-03 (-0.9403061E-04)
number of electron 379.0000099 magnetization
augmentation part 18.6009818 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2119
2.6563 2.0836 0.3462 1.0430 1.0430 1.1503 0.8537 0.8537 0.8773
free energy = -0.623772314601E+03 energy without entropy= -0.623711551704E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) :-0.2669931E-04 (-0.8383109E-04)
number of electron 379.0000099 magnetization
augmentation part 18.6014183 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1784
2.7012 2.1797 0.3462 0.9869 0.9869 1.0493 1.0493 0.8936 0.7957 0.7957
free energy = -0.623772341300E+03 energy without entropy= -0.623711629769E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
eigenvalue-minimisations : 4470
total energy-change (2. order) : 0.1220122E-04 (-0.5522618E-05)
number of electron 379.0000099 magnetization
augmentation part 18.6013473 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2925
3.0228 2.5671 1.5521 0.3462 0.9762 0.9762 1.3300 0.8836 0.8836 0.9537
0.7260
free energy = -0.623772329099E+03 energy without entropy= -0.623711569676E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 13) ---------------------------------------
eigenvalue-minimisations : 4119
total energy-change (2. order) : 0.6331513E-05 (-0.4334016E-05)
number of electron 379.0000099 magnetization
augmentation part 18.6013473 magnetization
free energy = -0.623772322767E+03 energy without entropy= -0.623711585190E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7089 0.6991 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.6447 2 -85.2058 3 -86.4006 4 -86.1824 5 -86.4430
6 -85.7650 7 -86.5537 8 -86.1460 9 -86.6328 10 -87.7303
11 -87.4042 12 -86.2048 13 -86.7166 14 -85.8840 15 -86.3714
16 -86.4848 17 -86.4350 18 -87.0206 19 -85.7355 20 -86.8846
21 -85.9973 22 -87.0714 23 -86.8773 24 -86.3912 25 -86.0396
26 -73.0415 27 -72.2922 28 -72.5268 29 -72.1413 30 -72.4594
31 -72.6596 32 -73.3718 33 -73.1869 34 -72.4452 35 -72.5079
36 -73.1902 37 -74.0407 38 -72.6509 39 -72.8389 40 -73.0934
41 -71.3787 42 -72.4730 43 -72.7469 44 -73.0129 45 -72.8403
46 -71.8502 47 -73.1496 48 -73.3364 49 -72.3203 50 -72.6968
51 -72.8516 52 -73.1158 53 -73.0739 54 -72.8712 55 -72.5047
56 -72.8752 57 -65.4475 58 -64.8377 59 -65.3346 60 -65.0022
61 -64.2706 62 -64.9798 63 -64.7719 64 -65.2089 65 -50.1691
66 -50.1944 67 -50.0473 68 -50.7538 69 -50.1574 70 -50.0345
71 -50.1410 72 -30.8412 73 -36.2676 74 -35.6708 75 -36.3665
76 -35.9544 77 -35.1140 78 -35.8807 79 -35.7648 80 -35.6407
81 -34.7113 82 -34.4247 83 -33.7588 84 -34.7009 85 -34.5778
86 -34.1989 87 -34.5170 88 -34.2825 89 -34.0051 90 -34.4590
91 -34.3802 92 -34.1805 93 -34.9528 94 -34.8943
E-fermi : 3.6569 XC(G=0): -9.0651 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.1069 2.00000
2 -18.2671 2.00000
3 -18.1732 2.00000
4 -17.8925 2.00000
5 -17.8077 2.00000
6 -17.7277 2.00000
7 -17.6148 2.00000
8 -17.4765 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 -4142.12906 -4379.58765 -3383.42073 193.26587 -134.49257 123.41417
Hartree 2609.01984 2450.36371 3034.12135 -119.73056 -80.99622 79.91861
E(xc) -1640.20579 -1640.06360 -1640.39488 0.19596 -0.16110 0.30678
Local -3713.71191 -3307.64549 -4873.28778 -48.35783 211.61785 -193.64158
n-local -95.74566 -103.05634 -87.80117 18.16779 -2.62662 -3.23023
augment 89.36356 90.30903 85.96757 -3.40848 -0.52298 -0.30021
Kinetic 6410.69861 6420.80560 6390.79109 -53.60857 6.03043 -10.83373
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.3327423 8.5029314 3.3531181 -13.4758177 -1.1512082 -4.3661938
in kB -8.1466688 12.9896705 5.1224569 -20.5865981 -1.7586659 -6.6701019
external PRESSURE = 3.3218195 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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0.904E+02 -.452E+02 0.211E+02 -.106E+03 0.470E+02 -.297E+02 0.171E+02 -.216E+01 0.101E+02 0.323E-02 0.417E-02 0.443E-02
0.175E+02 -.260E+02 0.175E+02 -.223E+02 0.233E+02 -.212E+02 0.467E+01 0.230E+01 0.404E+01 -.128E-02 -.522E-02 0.446E-02
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0.448E+02 -.239E+02 0.336E+02 -.510E+02 0.254E+02 -.361E+02 0.627E+01 -.162E+01 0.252E+01 -.149E-03 0.621E-03 -.140E-02
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0.441E+01 -.442E+02 0.160E+02 -.676E+01 0.489E+02 -.178E+02 0.241E+01 -.471E+01 0.176E+01 0.243E-03 -.879E-03 0.120E-02
0.272E+02 0.337E+02 0.288E+02 -.302E+02 -.369E+02 -.322E+02 0.289E+01 0.310E+01 0.334E+01 -.559E-03 0.119E-02 -.253E-02
0.201E+02 -.203E+02 -.272E+02 -.205E+02 0.201E+02 0.292E+02 0.798E+00 -.569E-01 -.385E+01 0.121E-02 0.137E-02 -.437E-03
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-----------------------------------------------------------------------------------------------
0.180E+02 -.797E+02 -.158E+02 -.782E-13 0.110E-12 0.231E-12 -.180E+02 0.797E+02 0.158E+02 -.371E-02 -.301E-01 0.214E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.17845 6.58212 8.50666 -0.628559 0.406922 0.760897
8.01618 5.44259 8.29255 -0.148430 -0.711202 0.017582
3.72387 4.67908 0.25681 0.615696 -0.079173 -0.184394
2.13918 8.24720 2.72628 -0.164938 -0.027149 -0.293571
6.93901 8.43108 0.25920 0.132019 -0.306972 -0.369568
6.30614 5.70215 6.83190 -1.432964 -4.701791 1.972624
2.21809 1.20983 5.08331 -0.551172 -0.595294 -0.500174
5.24958 4.52076 2.91234 3.459714 -1.045906 -1.920428
5.47466 1.10644 9.41994 -0.088673 -0.271120 1.250927
0.23557 4.94705 5.44893 -0.304726 -0.119112 -0.275860
4.42772 0.07064 6.89098 -0.673934 -1.781654 1.042749
2.19687 2.48818 9.85267 0.439833 0.293692 0.551450
10.10336 1.12486 8.93830 -0.188874 0.062747 0.568350
8.58907 8.93309 4.22387 0.034724 0.154275 -0.459123
6.11507 1.64810 2.11678 0.167301 0.873547 -0.103918
9.95480 7.11982 0.75790 -0.493131 -0.225876 -0.268974
8.85069 3.42199 7.34177 -1.173789 0.832180 0.898458
6.16474 2.33028 7.01838 1.683891 6.802702 -0.153725
1.58857 2.11565 2.50604 0.060674 1.214579 -0.737543
5.85956 8.16549 5.40268 0.339352 0.463435 0.088022
0.26379 9.50335 6.52109 -0.369052 -0.526718 0.204418
5.04008 8.90190 2.58405 0.668426 0.299164 -0.741507
0.28189 6.93876 7.82640 -1.304720 0.477862 1.087645
8.30928 5.99427 3.28280 -1.679718 -0.731145 -0.862319
9.34735 1.34424 1.85555 0.243345 0.385234 0.085102
6.25100 7.44791 9.28183 0.489461 0.578927 0.684546
5.04567 4.65519 1.20955 -0.358455 0.131910 0.676353
2.00930 0.83142 3.45036 0.471263 -0.442826 1.316233
2.40954 1.69697 1.11275 -0.107146 0.062895 -0.009770
3.59096 3.30739 9.43928 -0.217296 -0.017618 0.084524
6.03925 8.09222 1.56519 -0.518579 0.230198 0.652938
6.26396 6.59732 5.60001 0.276341 3.627226 -3.558535
4.25596 0.43173 8.51401 -0.126562 -0.112843 -0.783833
5.18366 1.66138 0.75252 -0.002157 -0.142288 -0.047997
8.15605 7.60150 3.39620 0.084374 0.475798 0.175535
6.03674 2.42425 8.60843 0.355187 -0.746612 0.728271
5.34857 1.27423 6.31680 -1.418255 -3.346699 -1.943274
0.50767 6.67015 9.45274 -0.017225 0.024587 -0.281387
1.55343 1.44756 8.78101 -0.058861 -0.160852 -0.274868
1.41352 4.71201 4.27788 -1.527243 1.132282 1.534768
3.94402 4.85621 3.68768 -3.583508 -0.380940 1.318343
8.75954 6.84620 7.71729 1.524788 0.865312 -0.137577
1.03169 7.91862 1.48879 0.686489 0.335070 0.546105
7.71466 2.49878 6.55383 -0.066844 -1.109181 0.027931
9.34187 2.55667 8.62075 0.347077 -0.572360 0.503686
6.80579 5.29296 3.06824 -0.868802 -0.011050 0.298540
4.94571 8.21862 4.05737 -0.206485 -0.171983 0.137188
5.04472 8.65891 6.79816 -0.108243 0.292210 -0.106322
9.80884 8.58470 5.27459 0.187221 -0.012710 0.270523
3.52972 8.85017 1.95804 -0.244732 -0.115304 0.080592
5.79372 0.20167 2.79476 -0.236756 -0.698162 0.158074
0.78183 5.80755 6.79153 0.342517 -1.375449 -1.716417
9.95112 3.50527 6.17916 1.659913 0.828526 -1.682020
8.96348 5.49879 4.70568 2.255796 -0.802081 1.024185
2.74925 2.76944 5.05344 -0.144267 0.773594 -0.362626
9.81242 0.73633 0.37180 0.124000 -0.094123 -0.594258
3.84252 6.11763 9.43380 -0.091093 -0.041567 -0.129862
8.63642 8.20289 0.46895 0.122466 0.089229 -0.014085
3.20527 10.09791 5.75676 -0.514150 1.177660 -0.268435
1.20740 8.32868 7.38473 0.397706 0.181472 -0.300291
5.62225 2.83481 3.21750 -0.490603 0.161535 0.562700
7.77923 2.02784 1.62777 -0.484448 -0.256685 0.109069
0.75808 0.85800 5.94238 1.158124 1.034066 -0.689349
2.16058 4.69345 0.94434 -0.173598 0.646065 0.353441
6.81804 10.05016 9.55172 -0.024121 0.010355 -0.084628
5.29790 4.08348 6.33678 1.912724 -0.314012 1.528332
9.31522 0.15626 3.23515 -0.118474 -0.400070 0.316746
1.18945 3.97528 0.12517 -0.571893 -0.161350 -0.358372
9.30549 10.01902 7.88112 0.108667 -0.001996 -0.204272
7.19059 9.40993 5.28705 -0.279887 -0.065214 0.081097
9.35067 5.65553 1.76973 0.325102 0.008178 0.188355
2.45274 3.85793 4.04802 1.945381 -1.555553 0.033076
2.92250 6.34226 9.03549 0.049227 -0.050110 0.002708
9.05684 9.14610 0.39223 -0.028948 -0.078706 -0.001840
3.18917 9.22118 5.23713 -0.065060 -0.072485 -0.167893
1.99471 7.96823 6.82565 -0.113381 0.120131 0.106584
5.05180 2.50091 4.01053 0.123422 0.088785 -0.377547
7.73906 2.69802 0.85428 0.001110 0.126557 -0.048063
0.10560 1.64358 5.99935 -0.047774 -0.109807 0.026071
1.84934 5.60190 1.31643 0.077768 -0.440151 0.021676
7.00000 9.70798 8.52434 0.023104 -0.071410 -0.018793
9.35410 0.89326 4.06706 0.029034 0.039040 -0.020626
0.85924 4.53316 9.39563 -0.012691 -0.070205 0.044464
8.44324 0.41249 7.49590 0.033298 -0.029059 -0.002058
7.56627 9.57991 6.29782 0.017629 -0.028307 0.031066
0.04917 5.06059 2.12993 -0.130522 0.063961 -0.110374
7.68092 0.50016 9.83620 -0.010303 0.012443 0.016440
0.20054 9.96108 3.23810 0.013054 0.019644 -0.041708
0.27126 3.72868 0.68417 0.180632 -0.003875 -0.052719
8.95699 9.16115 8.45555 -0.029807 -0.065263 0.069359
6.70884 0.17011 4.94815 0.062042 -0.006044 -0.102628
8.76733 5.02180 1.08623 -0.083644 -0.068111 -0.004079
5.25024 4.09193 7.54354 0.335997 -0.249374 -1.878629
6.31162 3.92857 5.73241 -1.281389 0.171556 1.008492
-----------------------------------------------------------------------------------
total drift: 0.011372 -0.012163 -0.005516
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -623.7723227674 eV
energy without entropy= -623.7115851901 energy(sigma->0) = -623.75207691
d Force = 0.9934080E+00[-0.529E+01, 0.728E+01] d Energy = 0.9067805E+00 0.866E-01
d Force =-0.4912512E+02[-0.833E+02,-0.150E+02] d Ewald =-0.4963015E+02 0.505E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: -0.906781 1 .order -0.993408 -7.280733 5.293917
(g-gl).g = 0.728E+01 g.g = 0.728E+01 gl.gl = 0.000E+00
g(Force) = 0.728E+01 g(Stress)= 0.000E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.56886 (harmonic = 0.57900) maximal distance =0.13073485
next E = -624.920466 (d E = -2.05492)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.9342494E+00 (-0.1323518E+02)
number of electron 379.0000015 magnetization
augmentation part 18.6068230 magnetization
free energy = -0.624706578462E+03 energy without entropy= -0.624647494485E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
eigenvalue-minimisations : 4479
total energy-change (2. order) :-0.3128165E+00 (-0.4207360E+00)
number of electron 379.0000018 magnetization
augmentation part 18.5774102 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7926
0.7926
free energy = -0.625019395002E+03 energy without entropy= -0.624982395827E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
eigenvalue-minimisations : 4443
total energy-change (2. order) : 0.4993358E-01 (-0.1907407E-01)
number of electron 379.0000015 magnetization
augmentation part 18.6104986 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6732
0.9503 0.3961
free energy = -0.624969461419E+03 energy without entropy= -0.624936144709E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
eigenvalue-minimisations : 4425
total energy-change (2. order) : 0.7343555E-01 (-0.7150098E-02)
number of electron 379.0000016 magnetization
augmentation part 18.5865013 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0667
1.8804 0.9972 0.3224
free energy = -0.624896025872E+03 energy without entropy= -0.624837841807E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
eigenvalue-minimisations : 4533
total energy-change (2. order) : 0.1346022E-01 (-0.6296374E-02)
number of electron 379.0000016 magnetization
augmentation part 18.5829774 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0742
2.1838 0.8953 0.8953 0.3222
free energy = -0.624882565656E+03 energy without entropy= -0.624819347972E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
eigenvalue-minimisations : 4578
total energy-change (2. order) : 0.1020898E-02 (-0.1806296E-02)
number of electron 379.0000016 magnetization
augmentation part 18.5814003 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0901
2.3954 1.0435 1.0435 0.3216 0.6465
free energy = -0.624881544759E+03 energy without entropy= -0.624820610377E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
eigenvalue-minimisations : 4398
total energy-change (2. order) : 0.3607316E-03 (-0.4966890E-03)
number of electron 379.0000016 magnetization
augmentation part 18.5851370 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1220
2.4527 0.3214 1.1777 1.1777 0.8013 0.8013
free energy = -0.624881184027E+03 energy without entropy= -0.624820728645E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
eigenvalue-minimisations : 5226
total energy-change (2. order) : 0.3162228E-03 (-0.6907621E-04)
number of electron 379.0000016 magnetization
augmentation part 18.5835216 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1894
2.6486 1.3971 1.3971 0.3214 0.8955 0.8955 0.7708
free energy = -0.624880867804E+03 energy without entropy= -0.624820136344E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
eigenvalue-minimisations : 4551
total energy-change (2. order) : 0.8284484E-04 (-0.3943021E-04)
number of electron 379.0000016 magnetization
augmentation part 18.5839360 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1941
2.6570 1.9022 0.3214 1.1696 0.9180 0.9180 0.8332 0.8332
free energy = -0.624880784959E+03 energy without entropy= -0.624819879662E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 10) ---------------------------------------
eigenvalue-minimisations : 4659
total energy-change (2. order) : 0.1024018E-04 (-0.9504774E-05)
number of electron 379.0000016 magnetization
augmentation part 18.5838327 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1849
2.6562 2.0997 0.3214 1.0885 1.0885 0.9407 0.9407 0.7334 0.7948
free energy = -0.624880774719E+03 energy without entropy= -0.624819945604E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 11) ---------------------------------------
eigenvalue-minimisations : 4344
total energy-change (2. order) : 0.1140153E-05 (-0.5658239E-05)
number of electron 379.0000016 magnetization
augmentation part 18.5838327 magnetization
free energy = -0.624880773579E+03 energy without entropy= -0.624819927778E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7089 0.6991 0.7672 0.5201
(the norm of the test charge is 1.0000)
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86 -34.2445 87 -34.5285 88 -34.3124 89 -34.1436 90 -34.4346
91 -34.2986 92 -34.2659 93 -36.1294 94 -36.0826
E-fermi : 3.3919 XC(G=0): -9.0640 alpha+bet : -9.9475
k-point 1 : 0.0000 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 -4179.82802 -4338.32827 -3416.71435 209.85070 -135.26524 150.79998
Hartree 2595.38491 2461.02878 3014.35634 -115.62737 -83.35586 85.34953
E(xc) -1639.79452 -1639.71093 -1639.86548 0.22864 -0.15846 0.22220
Local -3666.37179 -3358.13514 -4820.58663 -66.87265 215.44278 -225.67672
n-local -98.20784 -101.53269 -91.45167 17.94236 -2.49091 -1.29045
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Kinetic 6413.03946 6414.56322 6388.33544 -54.78182 6.35780 -12.31182
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.9504444 5.2687611 -2.4631944 -12.6840354 -0.0372438 -3.4260583
in kB -13.6733224 8.0489265 -3.7629474 -19.3770162 -0.0568963 -5.2338854
external PRESSURE = -3.1291144 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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-----------------------------------------------------------------------------------------------
0.366E+02 -.836E+02 -.155E+02 -.295E-12 -.367E-12 -.249E-12 -.365E+02 0.836E+02 0.155E+02 -.872E-02 0.182E-01 -.185E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.17976 6.57211 8.50590 -0.352268 0.479621 0.458081
8.01052 5.43029 8.30700 0.087209 -0.081963 -0.282281
3.72883 4.67823 0.24500 0.210351 -0.028611 0.160209
2.13760 8.24714 2.72028 -0.070025 -0.030916 -0.010025
6.93980 8.42786 0.25464 0.053773 -0.103923 -0.106745
6.29239 5.60307 6.81899 -0.932089 -1.188028 0.912193
2.21024 1.18387 5.08622 -0.167469 0.176973 -0.361316
5.32073 4.50919 2.87592 -0.514514 -0.025384 0.318506
5.47708 1.11054 9.41900 -0.096822 -0.262802 0.731637
0.20274 4.95613 5.46781 0.611849 -0.265959 -0.699478
4.42821 0.06712 6.89760 -0.376233 -0.932660 0.458252
2.19867 2.48900 9.85373 0.204352 0.153944 0.298946
10.10127 1.12622 8.94082 -0.057518 0.001291 0.275523
8.58918 8.93406 4.22198 0.025327 0.072089 -0.221152
6.11876 1.64831 2.11313 0.034120 0.484320 0.007067
9.95001 7.11739 0.75336 -0.155551 -0.062172 -0.037467
8.83742 3.43484 7.34254 -0.336759 0.218942 0.444679
6.14204 2.43949 6.99477 0.550551 2.811619 -0.278544
1.56929 2.10242 2.48694 0.452067 0.985155 0.036642
5.86387 8.16700 5.40629 0.107917 0.238208 -0.035384
0.26051 9.50014 6.52318 -0.139641 -0.216269 0.060302
5.04445 8.90523 2.57928 0.271783 0.095249 -0.328659
0.26844 6.93998 7.83128 -0.494892 0.221834 0.486289
8.30438 5.99104 3.28033 -0.860212 -0.363130 -0.442392
9.35422 1.34834 1.85773 0.005077 0.133711 0.005824
6.24850 7.45257 9.28127 0.315622 0.226492 0.380901
5.04156 4.65418 1.20954 -0.098125 0.091807 0.371415
2.01305 0.82797 3.46135 0.179944 -0.153613 0.535581
2.41065 1.69774 1.11172 -0.083791 0.026208 0.016762
3.58803 3.30606 9.44122 -0.051079 0.020269 0.000532
6.03646 8.09251 1.56838 -0.231163 0.127391 0.300781
6.25648 6.59383 5.59674 0.341509 2.005827 -1.615140
4.25481 0.43059 8.51085 -0.040691 -0.035305 -0.389737
5.18301 1.66100 0.75393 0.012486 -0.067966 -0.062193
8.15614 7.60216 3.39692 0.042407 0.251169 0.086717
6.03500 2.42732 8.59796 0.234209 -0.524363 0.720688
5.34580 1.29041 6.31289 -0.541482 -2.101884 -0.819737
0.51064 6.67104 9.45323 -0.075455 -0.008529 -0.183673
1.55419 1.44733 8.77969 -0.048771 -0.086130 -0.129345
1.35650 4.75658 4.30712 0.996352 -0.933832 0.210758
3.93163 4.91468 3.72700 -0.739661 -1.653791 -0.630009
8.76789 6.85334 7.71024 0.687060 0.271786 0.096099
1.03489 7.92089 1.49285 0.298608 0.130847 0.197339
7.70156 2.50098 6.55540 0.345890 -0.677160 -0.039126
9.34432 2.55379 8.62020 0.136452 -0.250872 0.278463
6.81445 5.29500 3.06676 -0.799285 -0.119437 0.184057
4.94282 8.21664 4.05738 -0.044555 -0.058843 0.088795
5.04334 8.66237 6.79566 -0.032724 0.086936 0.000965
9.81071 8.58531 5.27493 0.063001 -0.017441 0.152223
3.52808 8.85030 1.95967 -0.078094 -0.059200 -0.000783
5.79190 0.19992 2.79631 -0.094200 -0.351857 0.056573
0.78779 5.80271 6.78244 0.043033 -0.653854 -0.777462
9.96316 3.50507 6.16899 0.619153 0.471864 -0.672766
8.97299 5.49785 4.70514 1.162983 -0.457219 0.632378
2.75998 2.73801 5.10008 -0.351163 1.279382 -1.323137
9.81244 0.73512 0.36903 0.068209 -0.023102 -0.282863
3.84167 6.11740 9.43597 -0.016748 -0.019741 -0.134288
8.63729 8.20391 0.47006 0.045865 0.027963 -0.034762
3.20484 10.10179 5.75467 -0.288826 0.612842 -0.111074
1.20942 8.32875 7.38321 0.184451 0.091865 -0.137826
5.61767 2.83140 3.21640 -0.179640 0.136092 0.361014
7.77601 2.02701 1.62901 -0.207808 -0.133060 0.037291
0.76311 0.86392 5.93995 0.578701 0.445482 -0.347496
2.16367 4.69578 0.95395 -0.158750 0.311291 -0.021489
6.81797 10.05047 9.55189 -0.014399 -0.000010 -0.053864
5.36595 4.05811 6.38448 0.304916 -0.235919 0.368014
9.31325 0.15311 3.23684 -0.027283 -0.166564 0.147175
1.18612 3.97357 0.12365 -0.245665 -0.045801 -0.169083
9.30616 10.01923 7.87997 0.047391 -0.004348 -0.094308
7.18963 9.40907 5.28734 -0.142319 -0.023569 0.042882
9.35241 5.65556 1.77188 0.145160 -0.001013 0.059370
2.46314 3.82357 3.97878 0.176873 0.283299 1.685900
2.92315 6.34267 9.03611 0.012679 -0.039189 -0.010103
9.05684 9.14635 0.39254 -0.016601 -0.051174 -0.007005
3.18915 9.22199 5.23707 -0.039586 -0.057223 -0.094536
1.99499 7.96843 6.82622 -0.073174 0.064220 0.048271
5.05738 2.49895 4.01093 -0.050634 0.097415 -0.236075
7.73893 2.69863 0.85397 0.003198 0.059500 -0.018448
0.10438 1.64322 5.99987 -0.000068 -0.053515 0.003211
1.84825 5.60392 1.31180 0.069835 -0.294182 0.111898
7.00010 9.70763 8.52447 0.010537 -0.031500 -0.012413
9.35344 0.89358 4.06667 0.030834 0.014807 -0.003629
0.85994 4.53345 9.39626 -0.023048 -0.046995 0.012116
8.44328 0.41280 7.49608 0.017858 -0.024596 -0.004648
7.56608 9.57966 6.29793 0.013287 -0.010785 0.014544
0.04811 5.06066 2.12844 -0.053576 0.037130 -0.032286
7.68079 0.50059 9.83623 -0.003056 -0.002751 0.009287
0.20018 9.96173 3.23809 0.013696 -0.000614 -0.023881
0.27170 3.72876 0.68339 0.094683 -0.005197 -0.014774
8.95722 9.16053 8.45538 -0.021961 -0.023002 0.043506
6.70911 0.16998 4.94793 0.030186 -0.003872 -0.053512
8.76782 5.02289 1.08601 -0.058228 -0.062073 0.004465
5.26171 4.09082 7.53394 0.165289 -0.174329 -1.007882
6.30775 3.93076 5.74796 -0.621133 0.062398 0.438674
-----------------------------------------------------------------------------------
total drift: 0.004192 0.006903 -0.005279
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -624.8807735790 eV
energy without entropy= -624.8199277780 energy(sigma->0) = -624.86049165
d Force = 0.1131712E+01[-0.190E-01, 0.228E+01] d Energy = 0.1108451E+01 0.233E-01
d Force = 0.2971041E+02[ 0.235E+02, 0.359E+02] d Ewald = 0.2973333E+02-0.229E-01
--------------------------------------------------------------------------------------------------------
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----------------------------------------- Iteration 4( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) : 0.1039907E+01 (-0.5444020E+02)
number of electron 379.0000015 magnetization
augmentation part 18.6368690 magnetization
free energy = -0.623840867405E+03 energy without entropy= -0.623802873419E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 2) ---------------------------------------
eigenvalue-minimisations : 4461
total energy-change (2. order) :-0.1695544E+01 (-0.1980830E+01)
number of electron 379.0000011 magnetization
augmentation part 18.7598850 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7984
0.7984
free energy = -0.625536411410E+03 energy without entropy= -0.625504690207E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 3) ---------------------------------------
eigenvalue-minimisations : 4479
total energy-change (2. order) : 0.2314249E+00 (-0.5313236E-01)
number of electron 379.0000013 magnetization
augmentation part 18.6726555 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7598
0.8768 0.6428
free energy = -0.625304986556E+03 energy without entropy= -0.625255918143E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 4) ---------------------------------------
eigenvalue-minimisations : 4281
total energy-change (2. order) : 0.1811724E+00 (-0.4095554E-01)
number of electron 379.0000013 magnetization
augmentation part 18.6244243 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9420
0.5906 0.8168 1.4186
free energy = -0.625123814124E+03 energy without entropy= -0.625079051863E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 5) ---------------------------------------
eigenvalue-minimisations : 4497
total energy-change (2. order) : 0.3399689E-02 (-0.1180896E-01)
number of electron 379.0000011 magnetization
augmentation part 18.6400164 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0124
1.9711 0.9449 0.5669 0.5669
free energy = -0.625120414435E+03 energy without entropy= -0.625059419968E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 6) ---------------------------------------
eigenvalue-minimisations : 4632
total energy-change (2. order) : 0.2862007E-01 (-0.6405876E-02)
number of electron 379.0000013 magnetization
augmentation part 18.6121845 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0538
2.1913 1.0180 1.0180 0.5208 0.5208
free energy = -0.625091794364E+03 energy without entropy= -0.625048921942E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 7) ---------------------------------------
eigenvalue-minimisations : 4596
total energy-change (2. order) : 0.1195957E-01 (-0.1988982E-02)
number of electron 379.0000012 magnetization
augmentation part 18.6257894 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0839
2.4049 1.1502 1.1502 0.7840 0.5071 0.5071
free energy = -0.625079834794E+03 energy without entropy= -0.625010788360E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 8) ---------------------------------------
eigenvalue-minimisations : 4326
total energy-change (2. order) : 0.9134159E-03 (-0.4212552E-03)
number of electron 379.0000013 magnetization
augmentation part 18.6224385 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1563
2.3602 1.4196 1.4196 0.9416 0.9416 0.5057 0.5057
free energy = -0.625078921378E+03 energy without entropy= -0.625016065227E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 9) ---------------------------------------
eigenvalue-minimisations : 4965
total energy-change (2. order) :-0.2785730E-03 (-0.1220813E-03)
number of electron 379.0000012 magnetization
augmentation part 18.6269606 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2192
2.6751 1.9455 1.3602 0.9682 0.9682 0.5096 0.5096 0.8172
free energy = -0.625079199951E+03 energy without entropy= -0.625010766411E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 10) ---------------------------------------
eigenvalue-minimisations : 4461
total energy-change (2. order) : 0.8042161E-03 (-0.6410887E-04)
number of electron 379.0000012 magnetization
augmentation part 18.6250801 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1870
2.7375 1.6003 1.4683 1.0929 1.0929 0.5096 0.5096 0.8358 0.8358
free energy = -0.625078395735E+03 energy without entropy= -0.625012997141E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 11) ---------------------------------------
eigenvalue-minimisations : 4506
total energy-change (2. order) :-0.1184818E-04 (-0.2575519E-04)
number of electron 379.0000012 magnetization
augmentation part 18.6249388 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1171
2.7204 1.5237 1.5237 1.0993 1.0993 0.5101 0.5101 0.9195 0.7651 0.4996
free energy = -0.625078407583E+03 energy without entropy= -0.625013405474E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 12) ---------------------------------------
eigenvalue-minimisations : 4146
total energy-change (2. order) :-0.1413674E-04 (-0.5297296E-05)
number of electron 379.0000013 magnetization
augmentation part 18.6248288 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1825
2.7193 1.8051 1.8051 0.9589 0.9589 0.5094 0.5094 1.0237 1.0237 0.8835
0.8102
free energy = -0.625078421720E+03 energy without entropy= -0.625013666758E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 13) ---------------------------------------
eigenvalue-minimisations : 2859
total energy-change (2. order) : 0.1754930E-04 (-0.1078199E-05)
number of electron 379.0000012 magnetization
augmentation part 18.6250688 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2889
2.8805 2.8805 1.7056 1.3505 1.0076 1.0076 0.5094 0.5094 0.9798 0.9798
0.8818 0.7742
free energy = -0.625078404171E+03 energy without entropy= -0.625013247818E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 14) ---------------------------------------
eigenvalue-minimisations : 3687
total energy-change (2. order) :-0.1009310E-05 (-0.2835069E-05)
number of electron 379.0000012 magnetization
augmentation part 18.6250688 magnetization
free energy = -0.625078405180E+03 energy without entropy= -0.625013080301E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7089 0.6991 0.7672 0.5201
(the norm of the test charge is 1.0000)
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21 -85.8896 22 -86.8143 23 -86.8122 24 -86.7296 25 -86.3037
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31 -72.6801 32 -72.8474 33 -72.8617 34 -72.6600 35 -72.4652
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51 -72.7273 52 -72.6353 53 -72.6706 54 -72.6564 55 -72.7627
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61 -64.4382 62 -65.1972 63 -64.5893 64 -65.3991 65 -50.1048
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86 -34.4699 87 -34.4830 88 -34.3240 89 -34.2714 90 -34.3889
91 -33.9560 92 -34.3119 93 -36.2728 94 -36.0623
E-fermi : 3.5269 XC(G=0): -9.0609 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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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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------------------------ 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 -4082.32629 -4365.31801 -3442.02926 105.48837 -134.40522 61.45411
Hartree 2633.81431 2456.19130 3026.46690 -159.48327 -78.44591 49.08137
E(xc) -1640.57510 -1640.20213 -1640.41585 0.36293 -0.26695 0.33467
Local -3794.28949 -3326.40345 -4809.52481 73.61141 209.63662 -105.68931
n-local -95.68755 -106.95315 -95.72310 14.08870 -0.96101 -5.15348
augment 89.24626 90.44432 86.32509 -3.14140 -0.70832 -0.12954
Kinetic 6412.10400 6421.41799 6393.81528 -52.18347 6.88392 -6.41686
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.3361922 6.5545297 -3.7080966 -21.2567278 1.7331270 -6.5190415
in kB -0.5135906 10.0131563 -5.6647467 -32.4732585 2.6476455 -9.9589420
external PRESSURE = 1.2782730 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
-----------------------------------------------------------------------------------------------
0.661E+02 0.389E+02 0.683E+02 -.646E+02 -.431E+02 -.709E+02 -.133E+01 0.497E+01 0.300E+01 0.376E-02 -.653E-03 0.348E-03
0.477E+02 0.730E+02 -.821E+02 -.517E+02 -.763E+02 0.832E+02 0.387E+01 0.315E+01 -.109E+01 -.370E-03 0.183E-02 -.332E-03
-.135E+02 -.743E+02 0.205E+02 0.942E+01 0.753E+02 -.184E+02 0.416E+01 -.987E+00 -.232E+01 0.327E-02 0.148E-02 -.185E-02
0.170E+02 0.581E+02 -.961E+02 -.177E+02 -.608E+02 0.105E+03 0.841E+00 0.282E+01 -.924E+01 -.678E-03 -.218E-02 0.718E-04
-.166E+02 -.221E+01 0.244E+01 0.166E+02 0.621E+01 -.459E+01 0.906E-01 -.371E+01 0.263E+01 -.800E-04 -.372E-02 -.248E-02
0.290E+02 0.323E+02 -.501E+02 -.265E+02 -.329E+02 0.556E+02 -.297E+01 0.115E+01 -.786E+01 0.315E-02 0.433E-03 0.125E-02
-.102E+02 -.935E+01 -.346E+02 0.583E+01 0.405E+01 0.341E+02 0.464E+01 0.519E+01 0.640E+00 -.353E-03 -.800E-03 0.426E-02
-.322E+02 -.338E+02 -.186E+02 0.250E+02 0.268E+02 0.213E+02 0.100E+02 0.596E+01 -.442E+01 0.350E-02 0.104E-02 -.121E-02
0.446E+01 0.535E+02 -.643E+01 0.290E+01 -.554E+02 0.834E+01 -.760E+01 0.119E+01 -.285E+01 0.841E-03 0.364E-03 0.103E-03
-.429E+02 -.303E+02 0.368E+02 0.403E+02 0.274E+02 -.342E+02 0.241E+01 0.296E+01 -.203E+01 -.374E-03 0.639E-03 0.381E-03
0.715E+02 0.375E+02 -.238E+02 -.712E+02 -.355E+02 0.188E+02 -.877E+00 -.238E+01 0.521E+01 0.742E-03 -.217E-02 0.635E-03
0.238E+02 -.120E+02 0.445E+02 -.287E+02 0.169E+02 -.400E+02 0.471E+01 -.521E+01 -.497E+01 0.995E-05 0.251E-02 -.363E-02
-.594E+01 0.524E+02 0.208E+02 0.383E+01 -.534E+02 -.229E+02 0.232E+01 0.879E+00 0.190E+01 -.170E-02 0.142E-02 -.222E-02
-.762E+01 -.622E+02 0.260E+02 0.522E+01 0.649E+02 -.236E+02 0.218E+01 -.253E+01 -.186E+01 -.651E-03 -.176E-02 0.132E-02
-.609E+02 -.370E+02 -.383E+02 0.587E+02 0.401E+02 0.404E+02 0.195E+01 -.341E+01 -.156E+01 -.479E-04 0.196E-02 -.680E-03
0.845E+01 0.421E+02 -.293E+02 -.122E+02 -.427E+02 0.319E+02 0.390E+01 0.682E+00 -.262E+01 -.131E-02 -.199E-02 -.246E-02
0.283E+02 -.985E+02 -.364E+02 -.287E+02 0.102E+03 0.372E+02 0.108E+01 -.283E+01 -.141E+01 -.265E-02 0.256E-02 0.641E-03
0.324E+02 -.653E+02 0.463E+02 -.307E+02 0.655E+02 -.445E+02 -.423E+01 -.134E+01 -.259E+01 0.319E-02 0.343E-02 -.233E-03
0.898E+02 -.848E+02 -.264E+02 -.901E+02 0.865E+02 0.273E+02 0.368E+00 -.202E+01 -.124E+01 -.202E-02 0.187E-02 -.415E-03
0.965E+01 -.272E+01 -.245E+02 -.390E+01 0.347E+01 0.224E+02 -.613E+01 0.170E+01 0.187E+01 0.130E-02 -.332E-02 0.222E-02
-.332E+02 -.611E+01 -.128E+02 0.300E+02 0.690E+01 0.166E+02 0.349E+01 -.405E+00 -.405E+01 -.873E-03 -.135E-02 0.873E-03
0.552E+02 0.181E+02 0.138E+02 -.541E+02 -.189E+02 -.144E+02 -.159E+01 0.714E+00 0.132E+01 0.108E-02 -.223E-02 -.661E-03
-.721E+02 -.126E+02 -.481E+00 0.698E+02 0.141E+02 -.140E+00 0.290E+01 -.186E+01 -.389E+00 -.428E-02 -.184E-02 0.145E-02
-.421E+02 0.722E+02 0.499E+02 0.446E+02 -.701E+02 -.545E+02 -.291E+01 -.201E+01 0.541E+01 -.898E-03 -.907E-03 -.177E-03
-.249E+02 -.705E+02 -.779E+02 0.232E+02 0.683E+02 0.812E+02 0.179E+01 0.214E+01 -.333E+01 -.206E-02 0.424E-03 -.468E-03
0.286E+02 0.719E+02 0.278E+02 -.188E+02 -.723E+02 -.335E+02 -.100E+02 0.105E+00 0.546E+01 0.311E-02 -.534E-02 -.308E-02
-.956E+02 -.705E+02 0.533E+02 0.119E+03 0.724E+02 -.601E+02 -.237E+02 -.181E+01 0.731E+01 0.415E-02 0.221E-02 -.208E-02
0.978E+01 0.889E+02 0.510E+02 -.593E+01 -.114E+03 -.644E+02 -.374E+01 0.256E+02 0.130E+02 0.624E-04 -.439E-02 0.341E-02
-.194E+02 0.101E+03 -.405E+02 0.370E+02 -.125E+03 0.449E+02 -.176E+02 0.240E+02 -.407E+01 0.137E-02 0.302E-04 -.576E-02
-.404E+02 -.558E+02 0.157E+03 0.617E+02 0.488E+02 -.180E+03 -.213E+02 0.723E+01 0.232E+02 0.227E-02 0.258E-02 -.258E-02
0.270E+02 0.116E+03 0.285E+02 -.242E+02 -.139E+03 -.241E+02 -.241E+01 0.230E+02 -.488E+01 0.138E-02 -.323E-02 -.197E-02
0.327E+02 0.113E+03 -.161E+02 -.236E+02 -.132E+03 -.346E+01 -.821E+01 0.154E+02 0.214E+02 0.215E-02 -.427E-02 0.414E-02
0.144E+03 0.959E+02 -.654E+02 -.168E+03 -.100E+03 0.791E+02 0.233E+02 0.427E+01 -.130E+02 0.173E-02 -.668E-03 -.107E-02
0.501E+02 -.225E+02 -.336E+02 -.731E+02 0.352E+02 0.411E+02 0.228E+02 -.124E+02 -.645E+01 0.162E-02 0.177E-02 -.217E-02
-.270E+02 -.792E+00 0.588E+02 0.161E+02 0.494E+01 -.730E+02 0.110E+02 -.501E+01 0.139E+02 -.587E-03 -.215E-02 0.567E-03
-.556E+02 -.147E+03 -.452E+02 0.627E+02 0.170E+03 0.618E+02 -.668E+01 -.222E+02 -.174E+02 0.173E-02 0.396E-02 -.507E-03
-.122E+02 -.634E+02 0.108E+03 0.148E+02 0.668E+02 -.134E+03 -.214E+00 -.854E+00 0.267E+02 0.122E-02 0.832E-03 0.236E-02
-.979E+02 0.319E+02 -.249E+02 0.114E+03 -.422E+02 0.315E+02 -.158E+02 0.103E+02 -.608E+01 -.356E-02 -.214E-02 -.183E-02
-.809E+02 0.605E+02 0.891E+02 0.979E+02 -.743E+02 -.112E+03 -.168E+02 0.142E+02 0.237E+02 -.133E-02 0.144E-02 -.140E-02
0.152E+02 -.130E+03 0.594E+02 -.223E+02 0.150E+03 -.754E+02 0.468E+01 -.172E+02 0.169E+02 -.394E-02 0.757E-02 0.393E-02
0.574E+02 -.133E+03 -.787E+02 -.765E+02 0.149E+03 0.938E+02 0.156E+02 -.162E+02 -.137E+02 0.471E-02 0.387E-02 0.124E-02
0.884E+02 -.158E+02 0.770E+01 -.108E+03 0.350E+02 -.191E+02 0.198E+02 -.189E+02 0.113E+02 -.668E-02 -.610E-02 0.203E-02
-.701E+02 -.186E+02 -.122E+02 0.752E+02 0.276E+02 0.595E+01 -.525E+01 -.912E+01 0.613E+01 -.123E-02 -.249E-02 -.118E-02
-.245E+02 0.197E+02 0.134E+03 0.380E+02 -.345E+02 -.156E+03 -.130E+02 0.144E+02 0.229E+02 0.167E-02 0.484E-02 0.842E-03
0.339E+02 -.104E+03 -.781E+02 -.385E+02 0.114E+03 0.960E+02 0.449E+01 -.103E+02 -.179E+02 -.280E-02 0.462E-02 -.129E-02
-.167E+02 0.478E+02 0.272E+02 0.141E+02 -.493E+02 -.297E+02 0.206E+01 0.158E+01 0.276E+01 -.381E-04 0.399E-03 -.173E-03
0.148E+03 0.103E+03 -.166E+02 -.167E+03 -.116E+03 0.179E+02 0.187E+02 0.138E+02 -.190E+01 0.194E-02 -.279E-02 0.161E-02
0.790E+02 0.133E+03 -.939E+02 -.796E+02 -.150E+03 0.112E+03 0.468E+00 0.161E+02 -.178E+02 0.203E-02 -.300E-02 0.120E-02
-.871E+02 0.742E+02 0.417E+02 0.978E+02 -.968E+02 -.444E+02 -.108E+02 0.227E+02 0.261E+01 -.130E-02 -.273E-02 0.188E-02
0.938E+02 0.365E+02 0.104E+03 -.102E+03 -.290E+02 -.127E+03 0.814E+01 -.753E+01 0.232E+02 0.121E-02 -.285E-02 -.565E-03
-.282E+02 -.444E+02 -.645E+02 0.359E+02 0.457E+02 0.817E+02 -.746E+01 -.400E+00 -.175E+02 0.910E-03 -.128E-02 -.607E-03
-.183E+03 0.659E+01 -.102E+02 0.201E+03 -.116E+02 0.154E+02 -.181E+02 0.546E+01 -.527E+01 -.289E-02 0.325E-03 0.205E-02
-.411E+02 0.558E+02 0.446E+02 0.515E+02 -.778E+02 -.512E+02 -.104E+02 0.217E+02 0.675E+01 -.416E-02 0.295E-02 0.319E-02
0.203E+02 0.373E+02 0.212E+02 -.363E+02 -.348E+02 -.999E+01 0.163E+02 -.235E+01 -.126E+02 -.180E-02 0.343E-03 0.293E-02
-.650E+02 -.412E+02 -.121E+03 0.806E+02 0.455E+02 0.141E+03 -.156E+02 -.550E+01 -.194E+02 0.142E-02 0.136E-02 0.820E-02
-.283E+02 0.514E+02 -.650E+02 0.318E+02 -.676E+02 0.697E+02 -.354E+01 0.162E+02 -.414E+01 -.204E-02 -.116E-02 -.432E-02
0.255E+02 -.733E+02 0.414E+02 -.211E+02 0.770E+02 -.303E+02 -.468E+01 -.392E+01 -.109E+02 0.220E-02 -.336E-04 -.147E-02
-.126E+02 0.355E+02 -.107E+02 0.910E+01 -.435E+02 0.119E+02 0.363E+01 0.788E+01 -.114E+01 -.134E-02 -.375E-02 -.239E-02
0.472E+02 0.538E+02 0.299E+00 -.498E+02 -.495E+02 0.296E+01 0.225E+01 -.467E+01 -.369E+01 0.982E-03 -.168E-02 0.187E-02
-.130E+03 0.138E+01 -.523E+02 0.132E+03 0.937E+01 0.687E+02 -.248E+01 -.108E+02 -.161E+02 -.123E-02 -.220E-02 0.612E-03
-.595E+02 -.686E+01 -.631E+02 0.695E+02 0.114E+02 0.622E+02 -.979E+01 -.431E+01 0.501E+00 0.210E-02 0.297E-02 0.652E-03
-.578E+02 -.823E+02 -.499E+02 0.582E+02 0.785E+02 0.586E+02 -.557E+00 0.398E+01 -.892E+01 -.215E-02 0.233E-02 -.167E-02
0.976E+01 -.149E+02 0.165E+01 -.484E+01 0.111E+02 0.902E+00 -.503E+01 0.405E+01 -.243E+01 -.158E-02 -.295E-03 0.197E-02
0.955E+01 -.823E+02 -.913E+02 -.378E+01 0.735E+02 0.102E+03 -.552E+01 0.822E+01 -.111E+02 -.728E-03 0.322E-02 -.339E-02
-.244E+01 0.182E+02 -.599E+00 -.567E+00 -.188E+02 0.322E+01 0.314E+01 0.285E+00 -.241E+01 0.195E-03 -.140E-02 -.100E-02
0.940E+02 -.494E+02 0.279E+02 -.112E+03 0.506E+02 -.381E+02 0.182E+02 -.158E+01 0.103E+02 0.181E-02 0.233E-02 0.169E-02
0.168E+02 -.277E+02 0.198E+02 -.215E+02 0.251E+02 -.235E+02 0.489E+01 0.288E+01 0.343E+01 -.136E-02 -.194E-02 0.129E-02
0.914E+02 -.142E+02 0.294E+02 -.939E+02 0.994E+01 -.335E+02 0.257E+01 0.428E+01 0.414E+01 -.317E-02 0.156E-02 -.374E-02
0.500E+01 0.232E+02 0.178E+01 -.250E+01 -.240E+02 -.285E+01 -.246E+01 0.829E+00 0.116E+01 -.917E-03 -.112E-02 -.135E-03
-.290E+02 -.367E+02 -.820E+01 0.298E+02 0.352E+02 0.598E+01 -.484E+00 0.178E+01 0.203E+01 -.134E-03 -.193E-02 0.137E-02
0.120E+01 0.470E+02 0.886E+01 -.192E+01 -.443E+02 -.805E+01 0.387E+00 -.282E+01 -.836E+00 -.170E-02 0.221E-03 -.192E-02
-.351E+02 -.203E+02 0.544E+02 0.360E+02 0.188E+02 -.545E+02 0.233E+01 0.649E+00 -.562E+00 -.251E-02 0.498E-02 0.215E-02
0.453E+02 -.238E+02 0.337E+02 -.518E+02 0.254E+02 -.363E+02 0.637E+01 -.164E+01 0.254E+01 0.187E-03 -.103E-03 -.216E-03
-.264E+02 -.390E+02 -.717E+00 0.292E+02 0.453E+02 0.259E+00 -.281E+01 -.624E+01 0.451E+00 -.377E-03 -.895E-03 -.368E-03
0.154E+02 0.663E+02 0.281E+02 -.156E+02 -.712E+02 -.312E+02 -.880E-02 0.570E+01 0.327E+01 0.138E-03 -.668E-03 0.232E-03
-.641E+02 0.306E+02 0.309E+02 0.699E+02 -.331E+02 -.348E+02 -.552E+01 0.244E+01 0.380E+01 -.683E-04 -.420E-03 0.125E-03
0.252E+02 0.187E+02 -.498E+02 -.297E+02 -.214E+02 0.559E+02 0.407E+01 0.241E+01 -.571E+01 0.859E-03 0.575E-03 -.133E-03
-.754E+01 -.586E+02 0.385E+02 0.735E+01 0.631E+02 -.436E+02 0.178E+00 -.453E+01 0.514E+01 -.241E-03 0.104E-02 -.849E-03
0.373E+02 -.354E+02 0.688E+01 -.418E+02 0.407E+02 -.645E+01 0.452E+01 -.535E+01 -.461E+00 -.465E-03 0.338E-03 0.407E-03
0.123E+02 -.596E+02 -.341E+02 -.148E+02 0.666E+02 0.374E+02 0.217E+01 -.657E+01 -.292E+01 -.517E-03 0.118E-02 -.997E-05
-.783E+01 0.168E+02 0.408E+02 0.871E+01 -.185E+02 -.459E+02 -.926E+00 0.171E+01 0.502E+01 0.663E-04 -.555E-03 -.132E-03
0.753E+01 -.422E+02 -.241E+02 -.726E+01 0.456E+02 0.280E+02 -.242E+00 -.342E+01 -.382E+01 -.376E-03 0.184E-03 0.836E-03
0.156E+02 -.197E+02 0.398E+02 -.175E+02 0.227E+02 -.445E+02 0.171E+01 -.293E+01 0.455E+01 -.657E-03 0.430E-03 -.398E-03
0.324E+02 -.127E+02 0.180E+02 -.367E+02 0.155E+02 -.200E+02 0.429E+01 -.279E+01 0.192E+01 -.200E-03 0.141E-03 -.426E-04
-.150E+02 -.813E+01 -.371E+02 0.169E+02 0.896E+01 0.421E+02 -.191E+01 -.837E+00 -.497E+01 -.876E-05 -.417E-03 0.303E-03
-.244E+02 0.266E+02 -.169E+02 0.287E+02 -.296E+02 0.187E+02 -.424E+01 0.300E+01 -.183E+01 -.651E-03 0.559E-03 -.180E-03
-.283E+02 -.216E+02 -.983E+01 0.326E+02 0.247E+02 0.113E+02 -.429E+01 -.305E+01 -.147E+01 -.102E-03 -.703E-04 -.355E-03
-.340E+02 0.174E+02 0.627E+01 0.391E+02 -.190E+02 -.623E+01 -.508E+01 0.161E+01 -.601E-01 -.783E-04 -.890E-03 0.244E-03
0.504E+02 0.413E+01 -.268E+02 -.551E+02 -.539E+01 0.296E+02 0.467E+01 0.120E+01 -.280E+01 -.655E-03 0.786E-03 -.831E-03
0.111E+02 0.307E+02 -.171E+02 -.129E+02 -.350E+02 0.199E+02 0.182E+01 0.433E+01 -.290E+01 -.294E-03 -.861E-03 -.112E-03
0.331E+01 -.449E+02 0.162E+02 -.569E+01 0.497E+02 -.180E+02 0.243E+01 -.473E+01 0.175E+01 0.149E-03 -.170E-03 0.291E-03
0.274E+02 0.332E+02 0.283E+02 -.301E+02 -.362E+02 -.315E+02 0.285E+01 0.302E+01 0.327E+01 -.347E-03 0.489E-03 -.712E-03
0.223E+02 -.199E+02 -.317E+02 -.234E+02 0.199E+02 0.361E+02 0.109E+01 -.123E+00 -.465E+01 0.573E-03 0.684E-03 -.196E-03
-.228E+02 -.415E+01 0.326E+02 0.259E+02 0.395E+01 -.354E+02 -.362E+01 0.397E+00 0.310E+01 0.316E-03 0.609E-03 0.668E-03
-----------------------------------------------------------------------------------------------
0.264E+02 -.101E+03 0.240E+00 0.227E-12 0.113E-12 0.405E-12 -.264E+02 0.101E+03 -.243E+00 -.745E-02 -.319E-02 0.214E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.16321 6.60103 8.52669 0.202524 0.703453 0.406493
8.01876 5.43624 8.28333 -0.133986 -0.140830 0.031694
3.73425 4.67763 0.26124 0.106749 0.002864 -0.213699
2.13574 8.24582 2.72450 0.213215 0.059385 0.025716
6.94156 8.42578 0.25348 0.099958 0.287076 0.476900
6.26198 5.62769 6.86924 -0.397509 0.467721 -2.351936
2.20895 1.21185 5.06803 0.240978 -0.110482 0.207617
5.24276 4.51706 2.91826 2.871861 -1.092850 -1.734572
5.47093 1.09577 9.45199 -0.236095 -0.692526 -0.946792
0.25523 4.93735 5.42231 -0.183901 0.081200 0.497339
4.41125 0.02874 6.91266 -0.573919 -0.385432 0.212026
2.20628 2.49515 9.86609 -0.202359 -0.266731 -0.483174
10.10036 1.12522 8.95101 0.207471 -0.202477 -0.275111
8.59021 8.93648 4.21370 -0.217171 0.104590 0.534639
6.11739 1.66950 2.11628 -0.266407 -0.283797 0.496487
9.94688 7.11654 0.75523 0.118239 0.144750 -0.061587
8.83288 3.43451 7.36155 0.685274 0.389565 -0.612408
6.18395 2.47857 7.00084 -2.546635 -1.130271 -0.761809
1.60420 2.15613 2.50339 0.047825 -0.263674 -0.359460
5.86528 8.17633 5.40193 -0.378482 2.444653 -0.219418
0.25690 9.49310 6.52421 0.280378 0.387194 -0.219672
5.05304 8.90684 2.56850 -0.473302 -0.002987 0.647060
0.25707 6.94881 7.84893 0.609958 -0.389013 -1.009085
8.27027 5.97754 3.26275 -0.401095 0.004583 0.886300
9.34910 1.35105 1.85630 0.051605 -0.100655 -0.013547
6.26436 7.45893 9.29850 -0.256430 -0.311980 -0.186627
5.04042 4.65901 1.22592 -0.268738 0.132055 0.483352
2.01807 0.82388 3.47642 0.105592 0.580516 -0.426232
2.40609 1.69829 1.11326 -0.012205 -0.031972 0.339359
3.58805 3.30799 9.43973 0.012708 0.235477 0.204894
6.02844 8.09790 1.57916 0.433913 -0.243242 -0.512045
6.27735 6.68496 5.52808 0.877186 -3.286116 1.797892
4.25391 0.42992 8.49612 0.016379 0.060798 0.718404
5.18407 1.65830 0.75009 -0.203633 0.234137 1.039819
8.15794 7.61272 3.40019 0.061522 -0.863571 -0.299301
6.04668 2.40182 8.63786 0.442515 0.050840 -0.881712
5.32408 1.18518 6.27979 2.416103 2.578039 0.695021
0.50500 6.66997 9.44476 0.086317 -0.050295 0.568772
1.55145 1.44371 8.77501 0.219001 0.296362 0.305175
1.44473 4.68078 4.29369 -2.420805 2.200811 0.948379
3.90865 4.79634 3.66868 -3.465369 -0.228522 1.365752
8.79169 6.85977 7.71996 0.005988 0.315417 -0.069774
1.04557 7.92490 1.49840 -0.154254 -0.127662 -0.142255
7.72699 2.46942 6.55246 0.502591 -0.404784 -0.021087
9.34843 2.54497 8.63290 -0.075404 0.183477 0.034639
6.77249 5.28815 3.07602 -0.501066 0.086064 0.307066
4.94310 8.21559 4.06128 -0.386975 0.288266 -0.634410
5.04297 8.66351 6.79765 -0.129037 -0.632342 0.154504
9.81204 8.58407 5.28137 -0.073625 0.040217 -0.132502
3.52591 8.84759 1.95837 -0.102102 -0.090818 0.051461
5.78916 0.18577 2.79760 0.223369 0.851344 -0.276045
0.78505 5.77764 6.75523 0.155117 0.400477 -0.013348
9.98110 3.52603 6.14724 -0.031876 -0.360876 0.209200
9.01687 5.47842 4.73344 0.295003 0.159007 -1.304802
2.73616 2.81883 5.00551 0.085532 -1.158750 0.482432
9.81543 0.73504 0.35871 -0.105312 -0.038564 0.511925
3.84159 6.11671 9.42836 -0.256613 -0.198254 0.219253
8.63864 8.20435 0.46766 0.076508 -0.117939 0.046273
3.19245 10.12579 5.75140 -0.367992 -0.345836 -0.434438
1.21599 8.33275 7.37831 -0.243750 -0.071883 0.286641
5.61331 2.84005 3.23317 0.246263 0.261429 -0.362615
7.76935 2.02179 1.62969 -0.116755 0.111301 -0.195965
0.78471 0.87896 5.92652 -0.105864 0.255353 0.123006
2.15427 4.70769 0.94553 0.254442 -0.599340 -0.271958
6.81739 10.05023 9.54938 0.133638 -0.253696 0.210204
5.32651 4.06742 6.36364 0.615764 -0.311157 0.160277
9.31357 0.14822 3.24202 0.163614 0.218875 -0.193786
1.17788 3.97288 0.11738 0.091170 0.038680 0.017877
9.30773 10.01888 7.87671 0.046300 0.045454 0.080755
7.18410 9.40870 5.28900 0.271367 0.235276 -0.179853
9.35746 5.65549 1.77282 -0.334227 -0.111384 -0.028331
2.46286 3.86276 4.10690 3.233577 -0.885437 -0.638466
2.92320 6.34062 9.03518 -0.107820 -0.021232 -0.027392
9.05611 9.14390 0.39199 0.034468 0.059136 -0.007472
3.18742 9.21884 5.23295 -0.128862 0.812189 0.173688
1.99155 7.97111 6.82791 0.229581 -0.092326 -0.187398
5.05081 2.50477 4.00021 -0.412874 -0.309902 0.391006
7.73917 2.70078 0.85340 -0.010421 -0.067287 0.115457
0.10533 1.64114 5.99961 0.017859 -0.052582 -0.027135
1.85218 5.58938 1.32033 -0.262422 0.486794 0.396314
7.00049 9.70651 8.52382 -0.046275 0.012698 -0.040213
9.35531 0.89398 4.06681 0.026130 -0.010272 0.015414
0.85838 4.53116 9.39630 -0.114249 0.032840 -0.177165
8.44404 0.41148 7.49573 -0.001701 -0.032560 -0.019487
7.56681 9.57938 6.29849 -0.033143 0.001226 -0.036648
0.04657 5.06224 2.12817 0.057614 -0.069466 0.036396
7.68076 0.50014 9.83662 -0.061630 -0.006286 -0.006707
0.20106 9.96120 3.23705 0.045843 0.001566 -0.015693
0.27553 3.72847 0.68334 -0.096690 -0.053581 0.055591
8.95607 9.16000 8.45743 0.022746 0.054776 -0.049616
6.71023 0.16991 4.94574 0.050382 0.054731 0.002939
8.76487 5.01930 1.08638 0.097584 0.041322 0.047804
5.26009 4.08400 7.49697 -0.011617 -0.186036 -0.283916
6.28337 3.93181 5.75522 -0.479123 0.193692 0.327452
-----------------------------------------------------------------------------------
total drift: 0.008196 -0.020661 -0.003233
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -625.0784051799 eV
energy without entropy= -625.0130803007 energy(sigma->0) = -625.05663022
d Force = 0.1582431E+00[-0.218E+01, 0.249E+01] d Energy = 0.1976316E+00-0.394E-01
d Force =-0.4510992E+02[-0.637E+02,-0.265E+02] d Ewald =-0.4519731E+02 0.874E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.197632 1 .order -0.158243 -2.494184 2.177698
(g-gl).g = 0.267E+01 g.g = 0.271E+01 gl.gl = 0.728E+01
g(Force) = 0.271E+01 g(Stress)= 0.000E+00 ortho = 0.440E-01
gamma = 0.36664
trial = 0.91377
opt step = 0.49929 (harmonic = 0.48784) maximal distance =0.07000965
next E = -625.568622 (d E = -0.68785)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.2978282E+00 (-0.1131021E+02)
number of electron 378.9999950 magnetization
augmentation part 18.6228096 magnetization
free energy = -0.625376232337E+03 energy without entropy= -0.625317259450E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 2) ---------------------------------------
eigenvalue-minimisations : 4452
total energy-change (2. order) :-0.3925474E+00 (-0.3609485E+00)
number of electron 378.9999953 magnetization
augmentation part 18.6060092 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7846
0.7846
free energy = -0.625768779693E+03 energy without entropy= -0.625720253333E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 3) ---------------------------------------
eigenvalue-minimisations : 4443
total energy-change (2. order) : 0.1779878E+00 (-0.1583520E-01)
number of electron 378.9999951 magnetization
augmentation part 18.6161978 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7871
0.8657 0.7085
free energy = -0.625590791851E+03 energy without entropy= -0.625524483322E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 4) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) : 0.2118286E-01 (-0.9505365E-02)
number of electron 378.9999952 magnetization
augmentation part 18.6071685 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0173
0.5911 0.9624 1.4985
free energy = -0.625569608992E+03 energy without entropy= -0.625503519503E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 5) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.4786184E-02 (-0.1750604E-02)
number of electron 378.9999952 magnetization
augmentation part 18.6061084 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1844
2.1986 0.5970 0.9710 0.9710
free energy = -0.625564822807E+03 energy without entropy= -0.625498547239E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 6) ---------------------------------------
eigenvalue-minimisations : 4857
total energy-change (2. order) :-0.2468867E-04 (-0.7527117E-03)
number of electron 378.9999952 magnetization
augmentation part 18.6073867 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1422
2.2883 1.0326 1.0326 0.6098 0.7476
free energy = -0.625564847496E+03 energy without entropy= -0.625498568596E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 7) ---------------------------------------
eigenvalue-minimisations : 4371
total energy-change (2. order) : 0.3369778E-04 (-0.1112271E-03)
number of electron 378.9999952 magnetization
augmentation part 18.6073176 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1871
2.3946 0.6001 0.8767 0.8767 1.1873 1.1873
free energy = -0.625564813798E+03 energy without entropy= -0.625498615315E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 8) ---------------------------------------
eigenvalue-minimisations : 4470
total energy-change (2. order) : 0.1810780E-04 (-0.3653349E-04)
number of electron 378.9999952 magnetization
augmentation part 18.6074175 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2373
2.4993 1.4006 1.4006 0.6121 0.7606 0.9939 0.9939
free energy = -0.625564795691E+03 energy without entropy= -0.625498374537E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 9) ---------------------------------------
eigenvalue-minimisations : 4776
total energy-change (2. order) : 0.3358119E-04 (-0.1250036E-04)
number of electron 378.9999952 magnetization
augmentation part 18.6065987 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1470
2.5143 1.6101 1.2980 0.9615 0.9615 0.8170 0.6001 0.4134
free energy = -0.625564762109E+03 energy without entropy= -0.625499156801E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 10) ---------------------------------------
eigenvalue-minimisations : 4443
total energy-change (2. order) : 0.4174232E-04 (-0.7376496E-05)
number of electron 378.9999952 magnetization
augmentation part 18.6072999 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1684
2.6637 1.9135 1.0324 1.0324 1.0301 0.8892 0.8892 0.5830 0.4818
free energy = -0.625564720367E+03 energy without entropy= -0.625498587455E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 11) ---------------------------------------
eigenvalue-minimisations : 2976
total energy-change (2. order) :-0.1775152E-06 (-0.1664551E-05)
number of electron 378.9999952 magnetization
augmentation part 18.6072999 magnetization
free energy = -0.625564720545E+03 energy without entropy= -0.625498685583E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7089 0.6991 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.8671 2 -85.3437 3 -86.6170 4 -86.0528 5 -86.5008
6 -86.0799 7 -86.3206 8 -86.3784 9 -86.5758 10 -87.1834
11 -86.9350 12 -86.3127 13 -86.6493 14 -85.8202 15 -86.5323
16 -86.6131 17 -86.5546 18 -87.0172 19 -86.0015 20 -86.4978
21 -85.9012 22 -86.9054 23 -86.8205 24 -86.6332 25 -86.2609
26 -73.2102 27 -72.5580 28 -72.5090 29 -72.3684 30 -72.6426
31 -72.6856 32 -73.0213 33 -72.9661 34 -72.6046 35 -72.4948
36 -72.9798 37 -73.1199 38 -72.7525 39 -72.7480 40 -72.8112
41 -71.3404 42 -72.5191 43 -72.7398 44 -73.0742 45 -72.8397
46 -72.2913 47 -72.8174 48 -73.1884 49 -72.2220 50 -72.5705
51 -72.7940 52 -72.7530 53 -72.7715 54 -72.7223 55 -72.4302
56 -72.9844 57 -65.6260 58 -64.9331 59 -65.0188 60 -64.8868
61 -64.4583 62 -65.1637 63 -64.6029 64 -65.3400 65 -50.1347
66 -50.5487 67 -50.1045 68 -50.8684 69 -50.0963 70 -49.7881
71 -50.2903 72 -30.8147 73 -36.4446 74 -35.7864 75 -35.9471
76 -35.8985 77 -35.3958 78 -36.0024 79 -35.5807 80 -35.9021
81 -34.6479 82 -34.4567 83 -33.9393 84 -34.6019 85 -34.3547
86 -34.3703 87 -34.5041 88 -34.3177 89 -34.2161 90 -34.4089
91 -34.1094 92 -34.2948 93 -36.1952 94 -36.0611
E-fermi : 3.4598 XC(G=0): -9.0624 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.3684 2.00000
2 -18.0050 2.00000
3 -17.9263 2.00000
4 -17.7558 2.00000
5 -17.6792 2.00000
6 -17.5755 2.00000
7 -17.5310 2.00000
8 -17.3700 2.00000
9 -17.3347 2.00000
10 -17.2195 2.00000
11 -17.1458 2.00000
12 -17.1164 2.00000
13 -16.9691 2.00000
14 -16.9010 2.00000
15 -16.8945 2.00000
16 -16.8064 2.00000
17 -16.7634 2.00000
18 -16.7430 2.00000
19 -16.6678 2.00000
20 -16.6080 2.00000
21 -16.5773 2.00000
22 -16.4945 2.00000
23 -16.4343 2.00000
24 -16.3959 2.00000
25 -16.3188 2.00000
26 -16.2681 2.00000
27 -16.2210 2.00000
28 -16.1385 2.00000
29 -15.9784 2.00000
30 -15.9095 2.00000
31 -14.8671 2.00000
32 -14.1875 2.00000
33 -13.5693 2.00000
34 -13.4542 2.00000
35 -13.1676 2.00000
36 -13.1142 2.00000
37 -13.0170 2.00000
38 -12.5757 2.00000
39 -12.4403 2.00000
40 -11.0703 2.00000
41 -10.1205 2.00000
42 -9.9394 2.00000
43 -9.5447 2.00000
44 -9.4812 2.00000
45 -9.2383 2.00000
46 -8.5913 2.00000
47 -7.6002 2.00000
48 -7.3802 2.00000
49 -7.0014 2.00000
50 -6.8323 2.00000
51 -6.8192 2.00000
52 -6.6409 2.00000
53 -6.5025 2.00000
54 -6.4641 2.00000
55 -6.3209 2.00000
56 -6.2060 2.00000
57 -6.0544 2.00000
58 -5.8353 2.00000
59 -5.7069 2.00000
60 -5.5808 2.00000
61 -5.4561 2.00000
62 -5.3650 2.00000
63 -5.2863 2.00000
64 -5.2265 2.00000
65 -5.0663 2.00000
66 -4.8827 2.00000
67 -4.7539 2.00000
68 -4.7394 2.00000
69 -4.6866 2.00000
70 -4.6376 2.00000
71 -4.5856 2.00000
72 -4.4673 2.00000
73 -4.3297 2.00000
74 -4.2990 2.00000
75 -4.2063 2.00000
76 -4.1706 2.00000
77 -4.1021 2.00000
78 -3.9907 2.00000
79 -3.8562 2.00000
80 -3.8110 2.00000
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84 -3.5328 2.00000
85 -3.5288 2.00000
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88 -3.4128 2.00000
89 -3.3763 2.00000
90 -3.3324 2.00000
91 -3.2292 2.00000
92 -3.1611 2.00000
93 -3.0838 2.00000
94 -2.9717 2.00000
95 -2.8979 2.00000
96 -2.8582 2.00000
97 -2.8095 2.00000
98 -2.7783 2.00000
99 -2.7541 2.00000
100 -2.6346 2.00000
101 -2.5858 2.00000
102 -2.5371 2.00000
103 -2.4317 2.00000
104 -2.3772 2.00000
105 -2.3676 2.00000
106 -2.2978 2.00000
107 -2.2399 2.00000
108 -2.1820 2.00000
109 -2.1320 2.00000
110 -2.0487 2.00000
111 -1.9777 2.00000
112 -1.9504 2.00000
113 -1.9396 2.00000
114 -1.8703 2.00000
115 -1.7429 2.00000
116 -1.6753 2.00000
117 -1.6535 2.00000
118 -1.6341 2.00000
119 -1.5286 2.00000
120 -1.5038 2.00000
121 -1.4521 2.00000
122 -1.4107 2.00000
123 -1.3373 2.00000
124 -1.2550 2.00000
125 -1.2434 2.00000
126 -1.2378 2.00000
127 -1.1994 2.00000
128 -1.1478 2.00000
129 -1.0727 2.00000
130 -1.0370 2.00000
131 -0.9996 2.00000
132 -0.9737 2.00000
133 -0.9195 2.00000
134 -0.8633 2.00000
135 -0.8528 2.00000
136 -0.7672 2.00000
137 -0.7349 2.00000
138 -0.7106 2.00000
139 -0.6634 2.00000
140 -0.6521 2.00000
141 -0.6059 2.00000
142 -0.5002 2.00000
143 -0.4665 2.00000
144 -0.4396 2.00000
145 -0.4163 2.00000
146 -0.3540 2.00000
147 -0.3111 2.00000
148 -0.3065 2.00000
149 -0.2641 2.00000
150 -0.2578 2.00000
151 -0.1802 2.00000
152 -0.1611 2.00000
153 -0.1145 2.00000
154 -0.0710 2.00000
155 -0.0266 2.00000
156 0.0141 2.00000
157 0.0548 2.00000
158 0.0758 2.00000
159 0.1650 2.00000
160 0.1755 2.00000
161 0.2282 2.00000
162 0.2715 2.00000
163 0.3176 2.00000
164 0.3682 2.00000
165 0.4045 2.00000
166 0.4890 2.00000
167 0.5027 2.00000
168 0.5419 2.00000
169 0.5832 2.00000
170 0.6483 2.00000
171 0.6627 2.00000
172 0.8096 2.00000
173 0.8827 2.00000
174 0.9185 2.00000
175 0.9574 2.00000
176 1.0937 2.00000
177 1.1577 2.00000
178 1.3085 2.00000
179 1.3300 2.00000
180 1.4621 2.00000
181 1.4930 2.00000
182 1.5756 2.00000
183 1.7952 2.00000
184 1.9265 2.00000
185 1.9588 2.00000
186 2.0686 2.00000
187 2.4679 2.00000
188 2.8566 2.00017
189 3.3223 1.91095
190 3.4608 0.99158
191 4.9703 -0.00000
192 5.9342 -0.00000
193 6.1475 -0.00000
194 6.4627 -0.00000
195 6.7485 -0.00000
196 7.1415 -0.00000
197 7.3404 -0.00000
198 7.4393 -0.00000
199 7.5283 -0.00000
200 7.5512 -0.00000
201 7.6887 -0.00000
202 7.9171 -0.00000
203 7.9834 -0.00000
204 8.0544 -0.00000
205 8.1359 -0.00000
206 8.2496 -0.00000
207 8.3090 -0.00000
208 8.3715 -0.00000
209 8.4759 -0.00000
210 8.6013 -0.00000
211 8.6950 -0.00000
212 8.7923 0.00000
213 8.7990 0.00000
214 8.8526 0.00000
215 8.9185 0.00000
216 9.0001 0.00000
217 9.0177 0.00000
218 9.0462 0.00000
219 9.2001 0.00000
220 9.2610 0.00000
221 9.2732 0.00000
222 9.3593 0.00000
223 9.3887 0.00000
224 9.4646 0.00000
225 9.4856 0.00000
226 9.5725 0.00000
227 9.6330 0.00000
228 9.7130 0.00000
229 9.7625 0.00000
230 9.8214 0.00000
231 9.8840 0.00000
232 9.9128 0.00000
233 9.9639 0.00000
234 10.0367 0.00000
235 10.0989 0.00000
236 10.1643 0.00000
237 10.2680 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.3610 2.00000
2 -18.0181 2.00000
3 -17.9367 2.00000
4 -17.7451 2.00000
5 -17.7076 2.00000
6 -17.5479 2.00000
7 -17.4838 2.00000
8 -17.3785 2.00000
9 -17.3382 2.00000
10 -17.2608 2.00000
11 -17.1534 2.00000
12 -17.0848 2.00000
13 -16.9928 2.00000
14 -16.8978 2.00000
15 -16.8821 2.00000
16 -16.8167 2.00000
17 -16.7797 2.00000
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23 -16.4440 2.00000
24 -16.3860 2.00000
25 -16.3294 2.00000
26 -16.2535 2.00000
27 -16.2262 2.00000
28 -16.1462 2.00000
29 -15.9650 2.00000
30 -15.9187 2.00000
31 -14.8693 2.00000
32 -14.1867 2.00000
33 -13.5685 2.00000
34 -13.4537 2.00000
35 -13.1676 2.00000
36 -13.1187 2.00000
37 -13.0174 2.00000
38 -12.5749 2.00000
39 -12.4404 2.00000
40 -11.0696 2.00000
41 -10.1215 2.00000
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72 -4.5380 2.00000
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84 -3.5930 2.00000
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103 -2.4850 2.00000
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107 -2.2898 2.00000
108 -2.1791 2.00000
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110 -2.0072 2.00000
111 -1.9521 2.00000
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237 10.2344 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
18.829 26.272 0.011 0.012 -0.003 0.020 0.022 -0.006
26.272 36.662 0.015 0.016 -0.005 0.028 0.031 -0.009
0.011 0.015 4.239 -0.002 -0.001 7.902 -0.004 -0.002
0.012 0.016 -0.002 4.232 0.002 -0.004 7.890 0.004
-0.003 -0.005 -0.001 0.002 4.238 -0.002 0.004 7.900
0.020 0.028 7.902 -0.004 -0.002 14.741 -0.008 -0.003
0.022 0.031 -0.004 7.890 0.004 -0.008 14.719 0.007
-0.006 -0.009 -0.002 0.004 7.900 -0.003 0.007 14.737
total augmentation occupancy for first ion, spin component: 1
9.355 -4.616 0.729 2.609 0.779 -0.308 -0.943 -0.338
-4.616 2.595 -0.630 -1.878 -0.509 0.235 0.590 0.212
0.729 -0.630 3.107 1.122 1.914 -0.918 -0.344 -0.689
2.609 -1.878 1.122 4.310 -0.516 -0.351 -1.160 0.096
0.779 -0.509 1.914 -0.516 5.379 -0.691 0.093 -1.700
-0.308 0.235 -0.918 -0.351 -0.691 0.285 0.112 0.249
-0.943 0.590 -0.344 -1.160 0.093 0.112 0.343 -0.010
-0.338 0.212 -0.689 0.096 -1.700 0.249 -0.010 0.558
------------------------ 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 -4129.22040 -4354.67599 -3430.87897 153.51222 -134.57319 101.37623
Hartree 2614.51552 2457.68683 3019.78015 -139.56557 -80.60326 65.75461
E(xc) -1640.10276 -1639.85625 -1640.04640 0.30554 -0.21489 0.28419
Local -3732.04545 -3338.96024 -4813.00864 9.47500 212.07435 -159.95181
n-local -97.31150 -105.04235 -94.29186 15.79892 -1.72756 -3.42671
augment 89.40190 90.31969 86.28559 -3.27707 -0.62783 -0.30784
Kinetic 6411.81878 6417.39737 6390.65493 -53.36203 6.83746 -8.96460
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.5662459 4.2467387 -4.1275331 -17.1129847 1.1650909 -5.2359284
in kB -8.5033851 6.4876140 -6.3055072 -26.1429877 1.7798740 -7.9987690
external PRESSURE = -2.7737594 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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-----------------------------------------------------------------------------------------------
0.319E+02 -.923E+02 -.612E+01 0.288E-12 0.653E-13 0.142E-13 -.319E+02 0.923E+02 0.614E+01 0.560E-02 0.218E-01 -.302E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.17072 6.58791 8.51726 -0.057070 0.600573 0.417705
8.01503 5.43354 8.29407 -0.026564 -0.109036 -0.122465
3.73179 4.67790 0.25388 0.153540 -0.009599 -0.044723
2.13659 8.24642 2.72259 0.084142 0.022875 0.007825
6.94076 8.42672 0.25401 0.075541 0.104486 0.211287
6.27578 5.61652 6.84645 -0.674284 -0.068436 -1.135203
2.20954 1.19916 5.07628 0.062560 0.066370 -0.072116
5.27813 4.51349 2.89906 1.048169 -0.596977 -0.662881
5.47372 1.10247 9.43703 -0.184140 -0.490065 -0.171893
0.23142 4.94587 5.44294 0.200193 -0.083514 -0.052636
4.41894 0.04615 6.90583 -0.459991 -0.629282 0.320596
2.20283 2.49236 9.86048 -0.020219 -0.085779 -0.140491
10.10077 1.12567 8.94639 0.081901 -0.111751 -0.023671
8.58975 8.93538 4.21746 -0.109674 0.088105 0.192353
6.11801 1.65989 2.11485 -0.136840 0.045807 0.283441
9.94830 7.11692 0.75438 -0.000669 0.055407 -0.049524
8.83494 3.43466 7.35292 0.254421 0.307681 -0.163415
6.16494 2.46084 6.99809 -1.423193 0.301409 -0.752336
1.58837 2.13177 2.49593 0.250967 0.304938 -0.129951
5.86464 8.17210 5.40391 -0.105124 1.291699 -0.134156
0.25854 9.49630 6.52375 0.095345 0.132051 -0.100883
5.04914 8.90611 2.57339 -0.125577 0.041324 0.199255
0.26223 6.94481 7.84092 0.107332 -0.160106 -0.362242
8.28574 5.98366 3.27072 -0.587908 -0.184319 0.353828
9.35142 1.34982 1.85694 0.035982 0.003950 -0.007375
6.25717 7.45605 9.29069 0.009779 -0.071813 0.075007
5.04094 4.65682 1.21849 -0.189733 0.115512 0.425612
2.01579 0.82573 3.46959 0.127107 0.256556 -0.002750
2.40816 1.69804 1.11256 -0.041845 -0.003239 0.191089
3.58804 3.30711 9.44041 -0.016959 0.140521 0.115621
6.03208 8.09546 1.57427 0.126678 -0.068163 -0.139504
6.26788 6.64363 5.55922 0.600846 -0.974187 0.522630
4.25432 0.43023 8.50280 -0.008382 0.013158 0.218715
5.18359 1.65953 0.75183 -0.101339 0.087895 0.521768
8.15712 7.60793 3.39871 0.056401 -0.368816 -0.121402
6.04138 2.41339 8.61976 0.345252 -0.220577 -0.175019
5.33393 1.23291 6.29481 1.336994 0.820085 0.251844
0.50756 6.67046 9.44860 0.009865 -0.028752 0.220759
1.55269 1.44536 8.77713 0.102400 0.130040 0.114965
1.40471 4.71516 4.29978 -0.398682 0.405582 0.602242
3.91907 4.85002 3.69513 -1.980841 -0.895567 0.343733
8.78089 6.85685 7.71555 0.338204 0.299149 0.013491
1.04072 7.92308 1.49588 0.048637 -0.013996 0.010474
7.71546 2.48374 6.55379 0.436719 -0.522579 -0.028020
9.34656 2.54897 8.62714 0.022454 -0.014242 0.145287
6.79152 5.29125 3.07182 -0.641478 -0.007660 0.252771
4.94297 8.21606 4.05951 -0.224390 0.127501 -0.307315
5.04314 8.66299 6.79674 -0.092312 -0.284341 0.084511
9.81144 8.58463 5.27845 -0.012968 0.013053 -0.004870
3.52690 8.84882 1.95896 -0.090097 -0.077125 0.028046
5.79040 0.19219 2.79702 0.082011 0.315896 -0.135338
0.78630 5.78901 6.76757 0.077486 -0.034165 -0.322218
9.97296 3.51652 6.15711 0.222752 0.026410 -0.153522
8.99697 5.48723 4.72060 0.677927 -0.101133 -0.493800
2.74696 2.78217 5.04841 -0.226211 0.285344 -0.582645
9.81408 0.73508 0.36339 -0.025188 -0.026915 0.148952
3.84162 6.11702 9.43181 -0.140092 -0.114648 0.055529
8.63803 8.20415 0.46875 0.062168 -0.053385 0.009659
3.19807 10.11491 5.75288 -0.331173 0.082758 -0.301736
1.21301 8.33094 7.38054 -0.048486 -0.003424 0.094114
5.61529 2.83612 3.22556 0.043458 0.196847 -0.031284
7.77237 2.02415 1.62938 -0.155896 0.002759 -0.090800
0.77491 0.87214 5.93261 0.209351 0.322716 -0.084744
2.15853 4.70229 0.94935 0.062242 -0.177142 -0.149325
6.81766 10.05034 9.55052 0.066208 -0.140369 0.092145
5.34440 4.06320 6.37309 0.471589 -0.275572 0.259941
9.31343 0.15044 3.23967 0.078285 0.045531 -0.042225
1.18162 3.97319 0.12022 -0.062144 0.003374 -0.066892
9.30702 10.01904 7.87818 0.047529 0.022533 0.002142
7.18661 9.40887 5.28825 0.081243 0.110842 -0.080746
9.35517 5.65553 1.77240 -0.117939 -0.065146 0.012396
2.46298 3.84498 4.04879 1.476111 -0.350170 0.631183
2.92318 6.34155 9.03560 -0.052215 -0.029658 -0.019678
9.05644 9.14501 0.39224 0.011316 0.008630 -0.007314
3.18821 9.22027 5.23482 -0.089396 0.432355 0.063723
1.99311 7.96989 6.82714 0.089931 -0.019218 -0.078546
5.05379 2.50213 4.00507 -0.241577 -0.118724 0.103002
7.73906 2.69981 0.85366 -0.003897 -0.010282 0.055551
0.10490 1.64208 5.99973 0.006130 -0.051450 -0.012384
1.85039 5.59598 1.31646 -0.108748 0.122871 0.259360
7.00031 9.70702 8.52412 -0.020251 -0.006961 -0.027415
9.35446 0.89380 4.06675 0.028713 0.001069 0.007657
0.85909 4.53220 9.39628 -0.072314 -0.004184 -0.090032
8.44370 0.41208 7.49589 0.007195 -0.028853 -0.012774
7.56648 9.57951 6.29824 -0.011742 -0.004239 -0.012903
0.04727 5.06152 2.12830 0.006549 -0.020058 0.004785
7.68077 0.50034 9.83644 -0.034444 -0.005185 0.000853
0.20066 9.96144 3.23752 0.032422 0.000859 -0.019173
0.27380 3.72860 0.68336 -0.009434 -0.031377 0.022980
8.95660 9.16024 8.45650 0.002699 0.019677 -0.007444
6.70972 0.16994 4.94673 0.040857 0.028313 -0.022142
8.76621 5.02093 1.08621 0.028189 -0.004750 0.029808
5.26082 4.08709 7.51374 0.074440 -0.181821 -0.618415
6.29443 3.93133 5.75193 -0.536808 0.134242 0.389700
-----------------------------------------------------------------------------------
total drift: -0.015204 -0.000590 -0.015403
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -625.5647205445 eV
energy without entropy= -625.4986855827 energy(sigma->0) = -625.54270889
d Force = 0.4928798E+00[-0.202E-02, 0.988E+00] d Energy = 0.4863154E+00 0.656E-02
d Force = 0.2509292E+02[ 0.213E+02, 0.289E+02] d Ewald = 0.2510197E+02-0.905E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) : 0.8124379E-01 (-0.2317067E+02)
number of electron 379.0000087 magnetization
augmentation part 18.6378384 magnetization
free energy = -0.625483476575E+03 energy without entropy= -0.625451546855E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 2) ---------------------------------------
eigenvalue-minimisations : 4452
total energy-change (2. order) :-0.6875869E+00 (-0.7747571E+00)
number of electron 379.0000086 magnetization
augmentation part 18.7118930 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6640
0.6640
free energy = -0.626171063491E+03 energy without entropy= -0.626135800566E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 3) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.1377820E+00 (-0.2499445E-01)
number of electron 379.0000087 magnetization
augmentation part 18.6610343 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5973
0.8166 0.3781
free energy = -0.626033281471E+03 energy without entropy= -0.626001550956E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 4) ---------------------------------------
eigenvalue-minimisations : 4344
total energy-change (2. order) : 0.8996791E-01 (-0.1535295E-01)
number of electron 379.0000086 magnetization
augmentation part 18.6399067 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9158
0.3659 0.9119 1.4697
free energy = -0.625943313561E+03 energy without entropy= -0.625891769776E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 5) ---------------------------------------
eigenvalue-minimisations : 4470
total energy-change (2. order) : 0.1918173E-01 (-0.6682316E-02)
number of electron 379.0000086 magnetization
augmentation part 18.6450566 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0252
2.0456 0.3927 0.9652 0.6972
free energy = -0.625924131835E+03 energy without entropy= -0.625853716838E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 6) ---------------------------------------
eigenvalue-minimisations : 4578
total energy-change (2. order) : 0.5131696E-02 (-0.2693567E-02)
number of electron 379.0000086 magnetization
augmentation part 18.6349186 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1099
2.2151 1.1458 1.1458 0.3977 0.6450
free energy = -0.625919000140E+03 energy without entropy= -0.625862479513E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 7) ---------------------------------------
eigenvalue-minimisations : 4497
total energy-change (2. order) : 0.7304329E-03 (-0.8796180E-03)
number of electron 379.0000086 magnetization
augmentation part 18.6408824 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0842
2.3979 1.1638 1.1638 0.4002 0.7304 0.6492
free energy = -0.625918269707E+03 energy without entropy= -0.625851650596E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 8) ---------------------------------------
eigenvalue-minimisations : 4389
total energy-change (2. order) : 0.6818537E-03 (-0.1378940E-03)
number of electron 379.0000086 magnetization
augmentation part 18.6384819 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1655
2.3014 1.3796 1.1696 1.1696 1.1228 0.4007 0.6150
free energy = -0.625917587853E+03 energy without entropy= -0.625855507325E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 9) ---------------------------------------
eigenvalue-minimisations : 4713
total energy-change (2. order) : 0.4853794E-04 (-0.6055805E-04)
number of electron 379.0000086 magnetization
augmentation part 18.6403389 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2193
2.7458 1.8471 1.2640 1.0400 1.0400 0.4012 0.8202 0.5961
free energy = -0.625917539315E+03 energy without entropy= -0.625852737822E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 10) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.1294071E-03 (-0.2103993E-04)
number of electron 379.0000086 magnetization
augmentation part 18.6395936 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2147
2.7589 1.5655 1.5655 1.1154 1.1154 0.4011 0.9673 0.8486 0.5947
free energy = -0.625917409908E+03 energy without entropy= -0.625854175566E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 11) ---------------------------------------
eigenvalue-minimisations : 4470
total energy-change (2. order) :-0.4519534E-05 (-0.1549463E-04)
number of electron 379.0000086 magnetization
augmentation part 18.6394164 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1584
2.7857 1.5554 1.5554 1.0685 1.0685 1.1036 0.4011 0.7753 0.6352 0.6352
free energy = -0.625917414427E+03 energy without entropy= -0.625854414447E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 12) ---------------------------------------
eigenvalue-minimisations : 2706
total energy-change (2. order) : 0.7213530E-06 (-0.1687296E-05)
number of electron 379.0000086 magnetization
augmentation part 18.6394164 magnetization
free energy = -0.625917413706E+03 energy without entropy= -0.625854390630E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7089 0.6991 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.8187 2 -85.0958 3 -86.6746 4 -86.0237 5 -86.4869
6 -86.0084 7 -86.5443 8 -86.6620 9 -86.6137 10 -86.7584
11 -87.2602 12 -86.3167 13 -86.5850 14 -85.9176 15 -86.5501
16 -86.5230 17 -86.3406 18 -86.8905 19 -85.9318 20 -86.7672
21 -85.9546 22 -87.0200 23 -86.7070 24 -86.7318 25 -86.2274
26 -73.2717 27 -72.7845 28 -72.5361 29 -72.3798 30 -72.6628
31 -72.7563 32 -72.8987 33 -73.2257 34 -72.5719 35 -72.4733
36 -72.6450 37 -72.9494 38 -72.6027 39 -72.7557 40 -72.5920
41 -71.4757 42 -72.3393 43 -72.6825 44 -72.6031 45 -72.6248
46 -72.6319 47 -73.0582 48 -73.5726 49 -72.2578 50 -72.6203
51 -72.8781 52 -72.5233 53 -72.4717 54 -72.4910 55 -72.9179
56 -72.9521 57 -65.6292 58 -64.8881 59 -65.2601 60 -64.8840
61 -64.6540 62 -65.1186 63 -64.6492 64 -65.2797 65 -50.1454
66 -50.5295 67 -50.1240 68 -50.7794 69 -50.0597 70 -49.9413
71 -50.1879 72 -30.6122 73 -36.4670 74 -35.7522 75 -36.2516
76 -35.8718 77 -35.5532 78 -35.9600 79 -35.5883 80 -35.7188
81 -34.6525 82 -34.4548 83 -33.8575 84 -34.5171 85 -34.5007
86 -34.2335 87 -34.4976 88 -34.3262 89 -34.1362 90 -34.3510
91 -34.2938 92 -34.1631 93 -36.5910 94 -36.4527
E-fermi : 3.6990 XC(G=0): -9.0605 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.3419 2.00000
2 -17.9967 2.00000
3 -17.8881 2.00000
4 -17.7899 2.00000
5 -17.6892 2.00000
6 -17.6349 2.00000
7 -17.5501 2.00000
8 -17.4025 2.00000
9 -17.2600 2.00000
10 -17.1693 2.00000
11 -17.1168 2.00000
12 -17.0732 2.00000
13 -17.0451 2.00000
14 -16.9771 2.00000
15 -16.8461 2.00000
16 -16.7811 2.00000
17 -16.7505 2.00000
18 -16.7257 2.00000
19 -16.6791 2.00000
20 -16.6151 2.00000
21 -16.5011 2.00000
22 -16.4231 2.00000
23 -16.3833 2.00000
24 -16.3463 2.00000
25 -16.2990 2.00000
26 -16.2042 2.00000
27 -16.1691 2.00000
28 -16.1111 2.00000
29 -16.0382 2.00000
30 -15.9773 2.00000
31 -14.9519 2.00000
32 -14.1083 2.00000
33 -13.6363 2.00000
34 -13.5639 2.00000
35 -13.1743 2.00000
36 -13.0901 2.00000
37 -13.0457 2.00000
38 -12.6432 2.00000
39 -12.6347 2.00000
40 -11.4659 2.00000
41 -10.1254 2.00000
42 -10.0079 2.00000
43 -9.5703 2.00000
44 -9.3893 2.00000
45 -9.3130 2.00000
46 -8.5083 2.00000
47 -7.6114 2.00000
48 -7.2818 2.00000
49 -7.0870 2.00000
50 -6.8389 2.00000
51 -6.7880 2.00000
52 -6.6482 2.00000
53 -6.5916 2.00000
54 -6.4220 2.00000
55 -6.3238 2.00000
56 -6.1981 2.00000
57 -6.0731 2.00000
58 -5.8712 2.00000
59 -5.7898 2.00000
60 -5.5928 2.00000
61 -5.4669 2.00000
62 -5.4053 2.00000
63 -5.3282 2.00000
64 -5.2260 2.00000
65 -5.0494 2.00000
66 -4.8590 2.00000
67 -4.8313 2.00000
68 -4.7643 2.00000
69 -4.6613 2.00000
70 -4.6449 2.00000
71 -4.6164 2.00000
72 -4.4904 2.00000
73 -4.4165 2.00000
74 -4.3333 2.00000
75 -4.2517 2.00000
76 -4.1650 2.00000
77 -4.0433 2.00000
78 -3.9732 2.00000
79 -3.9506 2.00000
80 -3.8289 2.00000
81 -3.7670 2.00000
82 -3.7393 2.00000
83 -3.6437 2.00000
84 -3.5686 2.00000
85 -3.5449 2.00000
86 -3.5250 2.00000
87 -3.4788 2.00000
88 -3.4225 2.00000
89 -3.3459 2.00000
90 -3.3264 2.00000
91 -3.2350 2.00000
92 -3.1975 2.00000
93 -3.1647 2.00000
94 -3.0352 2.00000
95 -2.9487 2.00000
96 -2.9059 2.00000
97 -2.8972 2.00000
98 -2.8142 2.00000
99 -2.7676 2.00000
100 -2.6154 2.00000
101 -2.5902 2.00000
102 -2.5665 2.00000
103 -2.4724 2.00000
104 -2.4576 2.00000
105 -2.3399 2.00000
106 -2.2685 2.00000
107 -2.2528 2.00000
108 -2.2244 2.00000
109 -2.1091 2.00000
110 -2.0407 2.00000
111 -2.0204 2.00000
112 -1.9443 2.00000
113 -1.8915 2.00000
114 -1.8044 2.00000
115 -1.6814 2.00000
116 -1.6377 2.00000
117 -1.6044 2.00000
118 -1.5795 2.00000
119 -1.5445 2.00000
120 -1.4600 2.00000
121 -1.4572 2.00000
122 -1.3996 2.00000
123 -1.3403 2.00000
124 -1.2986 2.00000
125 -1.2215 2.00000
126 -1.1841 2.00000
127 -1.1685 2.00000
128 -1.1474 2.00000
129 -1.0885 2.00000
130 -1.0348 2.00000
131 -0.9588 2.00000
132 -0.9391 2.00000
133 -0.9099 2.00000
134 -0.8777 2.00000
135 -0.8182 2.00000
136 -0.7670 2.00000
137 -0.7093 2.00000
138 -0.6589 2.00000
139 -0.6481 2.00000
140 -0.6289 2.00000
141 -0.5851 2.00000
142 -0.5317 2.00000
143 -0.5052 2.00000
144 -0.4458 2.00000
145 -0.3921 2.00000
146 -0.3488 2.00000
147 -0.3395 2.00000
148 -0.3200 2.00000
149 -0.3003 2.00000
150 -0.2535 2.00000
151 -0.2287 2.00000
152 -0.1909 2.00000
153 -0.1449 2.00000
154 -0.1097 2.00000
155 -0.0371 2.00000
156 -0.0090 2.00000
157 0.0673 2.00000
158 0.1173 2.00000
159 0.1345 2.00000
160 0.2076 2.00000
161 0.2472 2.00000
162 0.2970 2.00000
163 0.3364 2.00000
164 0.3566 2.00000
165 0.4105 2.00000
166 0.5158 2.00000
167 0.5232 2.00000
168 0.5651 2.00000
169 0.6693 2.00000
170 0.6804 2.00000
171 0.7447 2.00000
172 0.7718 2.00000
173 0.8700 2.00000
174 0.9141 2.00000
175 0.9685 2.00000
176 1.0384 2.00000
177 1.1184 2.00000
178 1.2300 2.00000
179 1.2792 2.00000
180 1.4960 2.00000
181 1.5153 2.00000
182 1.6038 2.00000
183 1.7820 2.00000
184 1.9025 2.00000
185 1.9105 2.00000
186 2.0810 2.00000
187 2.4784 2.00000
188 2.9064 2.00000
189 3.5620 1.90896
190 3.6988 1.00205
191 5.0639 -0.00000
192 6.0529 -0.00000
193 6.1759 -0.00000
194 6.5622 -0.00000
195 6.9115 -0.00000
196 7.2063 -0.00000
197 7.2825 -0.00000
198 7.4482 -0.00000
199 7.5702 -0.00000
200 7.6051 -0.00000
201 7.8028 -0.00000
202 7.9176 -0.00000
203 8.0015 -0.00000
204 8.0992 -0.00000
205 8.1769 -0.00000
206 8.2057 -0.00000
207 8.2914 -0.00000
208 8.3771 -0.00000
209 8.4893 -0.00000
210 8.5954 -0.00000
211 8.6358 -0.00000
212 8.7170 -0.00000
213 8.7609 -0.00000
214 8.8504 -0.00000
215 8.9106 -0.00000
216 8.9346 -0.00000
217 9.0181 -0.00000
218 9.0961 0.00000
219 9.1443 0.00000
220 9.2293 0.00000
221 9.2663 0.00000
222 9.3096 0.00000
223 9.3812 0.00000
224 9.4250 0.00000
225 9.4760 0.00000
226 9.5501 0.00000
227 9.6457 0.00000
228 9.6748 0.00000
229 9.7122 0.00000
230 9.7748 0.00000
231 9.8968 0.00000
232 9.9351 0.00000
233 9.9613 0.00000
234 10.0445 0.00000
235 10.0603 0.00000
236 10.1286 0.00000
237 10.2649 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.3393 2.00000
2 -17.9912 2.00000
3 -17.8842 2.00000
4 -17.7874 2.00000
5 -17.7328 2.00000
6 -17.6399 2.00000
7 -17.5338 2.00000
8 -17.3632 2.00000
9 -17.2688 2.00000
10 -17.1746 2.00000
11 -17.1403 2.00000
12 -17.0681 2.00000
13 -17.0422 2.00000
14 -16.9435 2.00000
15 -16.8641 2.00000
16 -16.7752 2.00000
17 -16.7480 2.00000
18 -16.7314 2.00000
19 -16.6653 2.00000
20 -16.6572 2.00000
21 -16.5020 2.00000
22 -16.4188 2.00000
23 -16.3821 2.00000
24 -16.3483 2.00000
25 -16.2624 2.00000
26 -16.2144 2.00000
27 -16.1736 2.00000
28 -16.1070 2.00000
29 -16.0436 2.00000
30 -15.9772 2.00000
31 -14.9545 2.00000
32 -14.1073 2.00000
33 -13.6357 2.00000
34 -13.5635 2.00000
35 -13.1740 2.00000
36 -13.0948 2.00000
37 -13.0459 2.00000
38 -12.6412 2.00000
39 -12.6362 2.00000
40 -11.4654 2.00000
41 -10.1273 2.00000
42 -10.0092 2.00000
43 -9.5710 2.00000
44 -9.3885 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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26.265 36.653 0.017 0.019 -0.004 0.032 0.035 -0.007
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0.013 0.019 -0.002 4.232 0.002 -0.004 7.889 0.004
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0.025 0.035 -0.004 7.889 0.004 -0.008 14.716 0.008
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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 -4108.98490 -4338.06319 -3446.48843 149.47931 -156.84118 80.29619
Hartree 2633.49170 2459.76692 3018.93840 -152.80603 -90.52266 40.97908
E(xc) -1640.37553 -1640.12114 -1640.43247 0.33518 -0.30960 0.14886
Local -3771.41502 -3353.25180 -4796.92491 28.27578 243.14006 -113.74127
n-local -100.51065 -107.70475 -97.28510 15.94777 -0.93885 -1.88010
augment 89.58457 90.32684 86.44082 -3.34539 -0.73239 -0.36487
Kinetic 6413.33110 6417.44894 6396.30874 -55.56313 7.40595 -7.44274
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.5010593 5.7794775 -2.0652833 -17.6765238 1.2013320 -2.0048499
in kB -11.4591409 8.8291325 -3.1550706 -27.0038894 1.8352385 -3.0627484
external PRESSURE = -1.9283597 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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0.157E+02 -.198E+02 0.398E+02 -.175E+02 0.227E+02 -.444E+02 0.171E+01 -.292E+01 0.453E+01 0.344E-02 -.162E-02 0.258E-02
0.324E+02 -.123E+02 0.178E+02 -.367E+02 0.152E+02 -.197E+02 0.430E+01 -.281E+01 0.192E+01 -.194E-03 -.170E-03 -.254E-03
-.148E+02 -.747E+01 -.373E+02 0.166E+02 0.833E+01 0.423E+02 -.191E+01 -.832E+00 -.499E+01 -.995E-03 0.112E-02 -.141E-02
-.244E+02 0.263E+02 -.164E+02 0.285E+02 -.293E+02 0.183E+02 -.423E+01 0.296E+01 -.182E+01 0.313E-02 -.216E-02 0.155E-02
-.282E+02 -.219E+02 -.965E+01 0.325E+02 0.250E+02 0.111E+02 -.431E+01 -.310E+01 -.146E+01 -.397E-03 0.157E-03 0.169E-02
-.340E+02 0.176E+02 0.618E+01 0.392E+02 -.192E+02 -.614E+01 -.510E+01 0.162E+01 -.590E-01 0.111E-02 0.265E-02 -.110E-02
0.504E+02 0.406E+01 -.268E+02 -.551E+02 -.530E+01 0.296E+02 0.466E+01 0.120E+01 -.281E+01 0.357E-02 -.310E-02 0.392E-02
0.112E+02 0.307E+02 -.171E+02 -.130E+02 -.350E+02 0.199E+02 0.184E+01 0.433E+01 -.289E+01 0.379E-03 0.253E-02 0.561E-03
0.380E+01 -.443E+02 0.163E+02 -.618E+01 0.493E+02 -.181E+02 0.245E+01 -.479E+01 0.174E+01 -.132E-02 0.372E-03 -.143E-02
0.276E+02 0.333E+02 0.285E+02 -.304E+02 -.364E+02 -.320E+02 0.287E+01 0.305E+01 0.332E+01 0.176E-02 -.154E-02 0.442E-02
0.233E+02 -.207E+02 -.346E+02 -.245E+02 0.209E+02 0.402E+02 0.121E+01 -.204E+00 -.509E+01 -.343E-02 -.206E-02 -.136E-03
-.246E+02 -.435E+01 0.342E+02 0.289E+02 0.400E+01 -.379E+02 -.397E+01 0.413E+00 0.345E+01 -.229E-02 -.222E-02 -.371E-02
-----------------------------------------------------------------------------------------------
0.385E+02 -.106E+03 -.219E+02 0.284E-13 -.210E-12 0.924E-13 -.385E+02 0.105E+03 0.220E+02 -.178E-01 0.447E-01 -.239E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.16168 6.62380 8.54249 -0.021352 -0.200239 -0.422452
8.01733 5.43160 8.27949 -0.352404 0.086733 -0.162700
3.74015 4.67727 0.25872 -0.321562 0.047999 -0.135924
2.13920 8.24680 2.72463 -0.098592 -0.049879 0.050395
6.94450 8.43006 0.26200 0.330612 0.054058 0.098672
6.23633 5.62383 6.82146 -0.030590 0.155641 -0.108416
2.21152 1.21324 5.06596 -0.112793 0.326073 -0.129042
5.28830 4.49277 2.88977 -0.985438 -0.174161 0.338898
5.46382 1.07680 9.44360 0.411118 0.613492 0.148909
0.26087 4.93486 5.42226 -0.249354 -0.002697 0.380504
4.39358 0.00525 6.92483 0.312719 1.328128 -0.566630
2.20512 2.49143 9.85990 -0.131453 0.096389 0.095930
10.10369 1.12079 8.94960 -0.059112 0.150325 -0.098767
8.58577 8.93990 4.22179 0.113240 -0.408305 -0.177056
6.11197 1.67038 2.12750 0.193454 -0.140398 -0.095940
9.94699 7.11880 0.75316 0.095018 -0.124357 0.044255
8.84329 3.44686 7.35414 0.205624 -0.240974 -0.577736
6.12501 2.48888 6.97041 0.875757 -0.578035 0.446029
1.61268 2.16592 2.49744 -0.259981 -0.144924 -0.192513
5.86100 8.22768 5.39675 0.175784 -1.385684 -0.112755
0.26088 9.49872 6.52012 0.233090 0.331233 -0.057711
5.04761 8.90842 2.57697 -0.092609 0.253099 -0.435454
0.26189 6.94199 7.83361 0.623009 -0.516814 -0.333365
8.24825 5.97076 3.27773 0.594950 -0.160239 0.541663
9.35078 1.35108 1.85606 -0.047430 0.118771 -0.007271
6.26403 7.45576 9.30073 0.203630 0.217467 0.276827
5.03287 4.66342 1.24224 -0.169849 0.167259 0.090188
2.02293 0.83435 3.47563 0.168892 0.466430 -0.358546
2.40462 1.69814 1.12085 0.139910 -0.037832 -0.221087
3.58737 3.31353 9.44444 0.105792 0.009262 0.072260
6.03388 8.09492 1.57308 -0.107023 0.015283 0.179777
6.30049 6.64179 5.55214 -0.074557 1.031980 -0.085227
4.25361 0.43048 8.50556 -0.399185 -0.289001 0.116361
5.17996 1.66195 0.77118 -0.191191 -0.133838 -0.187886
8.16012 7.59746 3.39517 -0.043828 0.011374 0.147409
6.05999 2.39414 8.62904 -0.052454 -0.242674 -0.833488
5.37866 1.22282 6.29139 -0.320920 -0.796154 0.513064
0.50565 6.66887 9.45399 0.131091 0.015148 -0.049556
1.55568 1.44909 8.77983 0.145480 -0.041363 0.034036
1.42476 4.70047 4.31844 0.017296 0.381788 -0.022619
3.83029 4.76580 3.68510 -0.515298 -1.015434 -0.220783
8.80417 6.87147 7.72006 -0.399685 0.095677 -0.099188
1.04703 7.92416 1.49857 -0.054810 -0.057021 -0.020155
7.74334 2.44990 6.55147 -0.874493 0.074070 0.356070
9.34914 2.54480 8.63815 0.038790 0.177809 -0.077765
6.74868 5.28815 3.08573 -0.188238 0.242617 0.360946
4.93409 8.22075 4.04879 -0.070852 0.045212 0.320866
5.03929 8.65206 6.80094 -0.205196 -0.274770 0.049697
9.81146 8.58465 5.28089 -0.119372 0.128737 -0.092790
3.52240 8.84462 1.95955 0.202048 0.013834 -0.018886
5.79257 0.19907 2.79212 -0.027533 0.032338 0.074927
0.78828 5.77741 6.74355 0.205057 0.625477 0.362696
9.98922 3.52614 6.14207 -0.077266 -0.487006 0.380940
9.04205 5.47525 4.71236 -0.337888 0.264205 -1.207464
2.72817 2.82661 4.98644 0.455642 -2.643100 1.643129
9.81429 0.73397 0.36515 -0.011523 -0.104110 0.183627
3.83598 6.11215 9.43093 -0.008949 -0.082150 0.282353
8.64107 8.20219 0.46816 -0.051239 0.109438 0.035443
3.17973 10.12802 5.73945 0.527349 0.132085 0.519663
1.21375 8.33243 7.38231 0.170855 -0.028123 -0.058295
5.61525 2.84754 3.23115 -0.042273 -0.461045 0.418548
7.76341 2.02213 1.62602 -0.037474 -0.090980 0.097417
0.79212 0.89122 5.92373 -0.080632 -0.147837 0.267601
2.15719 4.70005 0.93993 0.029372 0.152618 0.102130
6.82007 10.04462 9.55319 0.013965 -0.238511 0.091784
5.34720 4.05595 6.37500 -0.615271 0.014268 -0.458929
9.31670 0.15026 3.24009 -0.003124 0.050564 0.005784
1.17576 3.97304 0.11498 0.151032 -0.075029 -0.050709
9.30956 10.01979 7.87694 0.040203 -0.038121 -0.035221
7.18761 9.41316 5.28569 0.251823 0.412778 0.015350
9.35250 5.65289 1.77328 -0.417928 -0.007285 0.215901
2.52204 3.84695 4.12640 1.375521 2.577086 -1.374614
2.92111 6.33952 9.03443 -0.155078 -0.053978 -0.018217
9.05660 9.14436 0.39172 0.025294 0.009107 -0.005719
3.18392 9.23631 5.23569 -0.178224 0.125505 -0.265659
1.99531 7.97021 6.82468 -0.039392 0.004726 -0.003444
5.04142 2.49975 4.00482 -0.050815 0.030859 -0.097365
7.73900 2.70027 0.85565 -0.038891 0.044056 -0.053151
0.10553 1.63917 5.99912 -0.122023 0.179836 -0.033387
1.84764 5.59496 1.33034 0.015066 -0.258567 0.092583
6.99966 9.70628 8.52275 -0.024559 0.009825 0.040649
9.35638 0.89401 4.06711 0.033204 0.009536 0.004000
0.85555 4.53109 9.39269 -0.114707 0.020724 -0.137679
8.44429 0.41038 7.49524 0.014776 0.051447 0.000155
7.56631 9.57922 6.29795 -0.028628 0.023803 -0.043257
0.04690 5.06137 2.12838 -0.046231 -0.016980 0.064963
7.67938 0.49995 9.83664 -0.067154 0.042141 -0.000098
0.20232 9.96126 3.23633 0.065264 -0.019830 -0.016558
0.27498 3.72722 0.68427 -0.078876 -0.037658 0.032477
8.95623 9.16081 8.45704 0.070322 0.028393 -0.071367
6.71182 0.17105 4.94495 0.074781 0.210828 -0.030187
8.76614 5.01928 1.08755 0.043463 -0.048095 -0.093174
5.26314 4.07702 7.47386 -0.044950 -0.024260 0.541680
6.26296 3.93715 5.77051 0.369955 0.059928 -0.180354
-----------------------------------------------------------------------------------
total drift: -0.035507 -0.040768 0.002605
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -625.9174137061 eV
energy without entropy= -625.8543906303 energy(sigma->0) = -625.89640601
d Force = 0.3286947E+00[-0.544E+00, 0.120E+01] d Energy = 0.3526932E+00-0.240E-01
d Force =-0.2128470E+02[-0.276E+02,-0.149E+02] d Ewald =-0.2123893E+02-0.458E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.352693 1 .order -0.328695 -1.201535 0.544145
(g-gl).g = 0.122E+01 g.g = 0.144E+01 gl.gl = 0.271E+01
g(Force) = 0.144E+01 g(Stress)= 0.000E+00 ortho = 0.489E-02
gamma = 0.44904
trial = 0.83088
opt step = 0.58613 (harmonic = 0.57188) maximal distance =0.05475205
next E = -625.996945 (d E = -0.43222)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.5051505E-01 (-0.2031545E+01)
number of electron 379.0000039 magnetization
augmentation part 18.6360993 magnetization
free energy = -0.625967929475E+03 energy without entropy= -0.625897760230E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 2) ---------------------------------------
eigenvalue-minimisations : 4479
total energy-change (2. order) :-0.8647197E-01 (-0.6139176E-01)
number of electron 379.0000041 magnetization
augmentation part 18.6222017 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5721
0.5721
free energy = -0.626054401442E+03 energy without entropy= -0.626023628222E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 3) ---------------------------------------
eigenvalue-minimisations : 4443
total energy-change (2. order) : 0.5175512E-01 (-0.3382760E-02)
number of electron 379.0000040 magnetization
augmentation part 18.6326626 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6356
0.8690 0.4021
free energy = -0.626002646318E+03 energy without entropy= -0.625936707119E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 4) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) : 0.4697435E-02 (-0.1767626E-02)
number of electron 379.0000040 magnetization
augmentation part 18.6311434 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9479
0.3848 1.0084 1.4505
free energy = -0.625997948883E+03 energy without entropy= -0.625933466150E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 5) ---------------------------------------
eigenvalue-minimisations : 4461
total energy-change (2. order) : 0.1391181E-02 (-0.5015889E-03)
number of electron 379.0000040 magnetization
augmentation part 18.6303851 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1179
2.1305 0.3855 0.9778 0.9778
free energy = -0.625996557701E+03 energy without entropy= -0.625931779974E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 6) ---------------------------------------
eigenvalue-minimisations : 4884
total energy-change (2. order) : 0.1945612E-04 (-0.1759333E-03)
number of electron 379.0000040 magnetization
augmentation part 18.6308937 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0961
2.3041 0.3854 1.0175 1.0175 0.7561
free energy = -0.625996538245E+03 energy without entropy= -0.625931941673E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 7) ---------------------------------------
eigenvalue-minimisations : 4425
total energy-change (2. order) :-0.7624130E-05 (-0.2996834E-04)
number of electron 379.0000040 magnetization
augmentation part 18.6306761 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1194
2.3280 0.3853 0.9414 0.9414 1.0603 1.0603
free energy = -0.625996545869E+03 energy without entropy= -0.625931851209E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 8) ---------------------------------------
eigenvalue-minimisations : 4344
total energy-change (2. order) : 0.1835809E-04 (-0.5685164E-05)
number of electron 379.0000040 magnetization
augmentation part 18.6307320 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2282
2.4954 0.3853 1.4448 1.4448 0.8586 0.9844 0.9844
free energy = -0.625996527511E+03 energy without entropy= -0.625931995101E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 9) ---------------------------------------
eigenvalue-minimisations : 3291
total energy-change (2. order) : 0.9485117E-05 (-0.2194562E-05)
number of electron 379.0000040 magnetization
augmentation part 18.6307320 magnetization
free energy = -0.625996518026E+03 energy without entropy= -0.625931876501E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7089 0.6991 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.8319 2 -85.1676 3 -86.6565 4 -86.0328 5 -86.4920
6 -86.0257 7 -86.4782 8 -86.5790 9 -86.6033 10 -86.8845
11 -87.1659 12 -86.3149 13 -86.6034 14 -85.8894 15 -86.5451
16 -86.5491 17 -86.4025 18 -86.9222 19 -85.9532 20 -86.6891
21 -85.9380 22 -86.9886 23 -86.7395 24 -86.7014 25 -86.2393
26 -73.2549 27 -72.7164 28 -72.5271 29 -72.3768 30 -72.6558
31 -72.7378 32 -72.9341 33 -73.1519 34 -72.5827 35 -72.4797
36 -72.7409 37 -72.9992 38 -72.6452 39 -72.7525 40 -72.6603
41 -71.4372 42 -72.3898 43 -72.6993 44 -72.7375 45 -72.6857
46 -72.5331 47 -72.9910 48 -73.4632 49 -72.2469 50 -72.6074
51 -72.8554 52 -72.5891 53 -72.5585 54 -72.5587 55 -72.7696
56 -72.9620 57 -65.6278 58 -64.9014 59 -65.1913 60 -64.8841
61 -64.5948 62 -65.1322 63 -64.6345 64 -65.2966 65 -50.1430
66 -50.5252 67 -50.1186 68 -50.8042 69 -50.0698 70 -49.8971
71 -50.2170 72 -30.6781 73 -36.4601 74 -35.7622 75 -36.1642
76 -35.8787 77 -35.5050 78 -35.9731 79 -35.5859 80 -35.7713
81 -34.6523 82 -34.4554 83 -33.8799 84 -34.5413 85 -34.4587
86 -34.2728 87 -34.5008 88 -34.3237 89 -34.1585 90 -34.3671
91 -34.2399 92 -34.2010 93 -36.4616 94 -36.3262
E-fermi : 3.6271 XC(G=0): -9.0611 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.3125 2.00000
2 -17.9931 2.00000
3 -17.8697 2.00000
4 -17.7514 2.00000
5 -17.6820 2.00000
6 -17.6027 2.00000
7 -17.5214 2.00000
8 -17.3869 2.00000
9 -17.2834 2.00000
10 -17.1875 2.00000
11 -17.1150 2.00000
12 -17.1063 2.00000
13 -17.0091 2.00000
14 -16.9535 2.00000
15 -16.8697 2.00000
16 -16.7992 2.00000
17 -16.7500 2.00000
18 -16.7194 2.00000
19 -16.6792 2.00000
20 -16.6221 2.00000
21 -16.4966 2.00000
22 -16.4554 2.00000
23 -16.3984 2.00000
24 -16.3681 2.00000
25 -16.3457 2.00000
26 -16.1749 2.00000
27 -16.1652 2.00000
28 -16.1438 2.00000
29 -16.0732 2.00000
30 -16.0303 2.00000
31 -14.9162 2.00000
32 -14.1297 2.00000
33 -13.5799 2.00000
34 -13.5660 2.00000
35 -13.1674 2.00000
36 -13.0971 2.00000
37 -13.0408 2.00000
38 -12.6221 2.00000
39 -12.5835 2.00000
40 -11.3404 2.00000
41 -10.1204 2.00000
42 -9.9857 2.00000
43 -9.5499 2.00000
44 -9.4229 2.00000
45 -9.3028 2.00000
46 -8.5310 2.00000
47 -7.6052 2.00000
48 -7.2942 2.00000
49 -7.0531 2.00000
50 -6.8341 2.00000
51 -6.7986 2.00000
52 -6.6539 2.00000
53 -6.5189 2.00000
54 -6.4469 2.00000
55 -6.3381 2.00000
56 -6.1979 2.00000
57 -6.0671 2.00000
58 -5.8530 2.00000
59 -5.7751 2.00000
60 -5.5927 2.00000
61 -5.4593 2.00000
62 -5.3950 2.00000
63 -5.3161 2.00000
64 -5.2284 2.00000
65 -5.0336 2.00000
66 -4.8634 2.00000
67 -4.8109 2.00000
68 -4.7390 2.00000
69 -4.6613 2.00000
70 -4.6437 2.00000
71 -4.6175 2.00000
72 -4.4543 2.00000
73 -4.4264 2.00000
74 -4.3375 2.00000
75 -4.2399 2.00000
76 -4.1627 2.00000
77 -4.0594 2.00000
78 -3.9756 2.00000
79 -3.9076 2.00000
80 -3.8324 2.00000
81 -3.7600 2.00000
82 -3.7345 2.00000
83 -3.6307 2.00000
84 -3.5467 2.00000
85 -3.5426 2.00000
86 -3.5251 2.00000
87 -3.4739 2.00000
88 -3.4123 2.00000
89 -3.3600 2.00000
90 -3.3300 2.00000
91 -3.2351 2.00000
92 -3.1839 2.00000
93 -3.1201 2.00000
94 -3.0292 2.00000
95 -2.9193 2.00000
96 -2.8964 2.00000
97 -2.8885 2.00000
98 -2.8006 2.00000
99 -2.7681 2.00000
100 -2.6096 2.00000
101 -2.5905 2.00000
102 -2.5772 2.00000
103 -2.4538 2.00000
104 -2.4409 2.00000
105 -2.3579 2.00000
106 -2.2792 2.00000
107 -2.2467 2.00000
108 -2.2164 2.00000
109 -2.1109 2.00000
110 -2.0273 2.00000
111 -2.0028 2.00000
112 -1.9567 2.00000
113 -1.9009 2.00000
114 -1.7875 2.00000
115 -1.7276 2.00000
116 -1.6485 2.00000
117 -1.6166 2.00000
118 -1.5855 2.00000
119 -1.5497 2.00000
120 -1.4698 2.00000
121 -1.4463 2.00000
122 -1.4196 2.00000
123 -1.3411 2.00000
124 -1.2794 2.00000
125 -1.2241 2.00000
126 -1.1931 2.00000
127 -1.1764 2.00000
128 -1.1541 2.00000
129 -1.0835 2.00000
130 -1.0278 2.00000
131 -0.9676 2.00000
132 -0.9407 2.00000
133 -0.9117 2.00000
134 -0.8733 2.00000
135 -0.8261 2.00000
136 -0.7544 2.00000
137 -0.7180 2.00000
138 -0.6656 2.00000
139 -0.6484 2.00000
140 -0.6388 2.00000
141 -0.5690 2.00000
142 -0.5552 2.00000
143 -0.4922 2.00000
144 -0.4443 2.00000
145 -0.3936 2.00000
146 -0.3519 2.00000
147 -0.3405 2.00000
148 -0.3107 2.00000
149 -0.2910 2.00000
150 -0.2538 2.00000
151 -0.2312 2.00000
152 -0.1756 2.00000
153 -0.1269 2.00000
154 -0.1064 2.00000
155 -0.0320 2.00000
156 -0.0158 2.00000
157 0.0594 2.00000
158 0.1057 2.00000
159 0.1326 2.00000
160 0.1967 2.00000
161 0.2422 2.00000
162 0.2977 2.00000
163 0.3364 2.00000
164 0.3537 2.00000
165 0.3851 2.00000
166 0.5027 2.00000
167 0.5195 2.00000
168 0.5524 2.00000
169 0.6441 2.00000
170 0.6601 2.00000
171 0.6989 2.00000
172 0.7810 2.00000
173 0.8715 2.00000
174 0.9068 2.00000
175 0.9614 2.00000
176 1.0598 2.00000
177 1.1222 2.00000
178 1.2525 2.00000
179 1.2883 2.00000
180 1.4859 2.00000
181 1.5070 2.00000
182 1.5944 2.00000
183 1.7918 2.00000
184 1.9201 2.00000
185 1.9263 2.00000
186 2.0620 2.00000
187 2.4751 2.00000
188 2.8942 2.00000
189 3.4911 1.90524
190 3.6268 1.00186
191 5.0402 -0.00000
192 6.0205 -0.00000
193 6.1677 -0.00000
194 6.5402 -0.00000
195 6.8688 -0.00000
196 7.1928 -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 -4114.63535 -4344.35857 -3442.12583 150.67762 -150.16241 87.27444
Hartree 2627.88419 2458.48949 3018.96209 -148.77457 -87.73915 48.48011
E(xc) -1640.26144 -1640.00887 -1640.28503 0.32486 -0.28298 0.18670
Local -3760.08141 -3347.21639 -4801.23318 22.49786 234.17058 -128.25191
n-local -99.73858 -107.10936 -96.54607 15.93100 -1.15876 -2.29197
augment 89.54955 90.35203 86.42817 -3.32836 -0.70271 -0.34858
Kinetic 6412.65560 6417.21788 6394.46664 -54.91906 7.29061 -7.88313
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.2497831 4.7438766 -2.9555508 -17.5906457 1.4151790 -2.8343462
in kB -11.0752738 7.2470765 -4.5151054 -26.8726960 2.1619261 -4.3299447
external PRESSURE = -2.7811009 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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-.200E+02 -.268E+02 0.529E+02 0.201E+02 0.270E+02 -.533E+02 0.130E+01 0.124E+01 -.260E+00 -.299E-02 0.745E-02 0.382E-02
0.451E+02 -.240E+02 0.339E+02 -.516E+02 0.256E+02 -.365E+02 0.637E+01 -.166E+01 0.257E+01 -.118E-02 -.556E-03 -.645E-03
-.262E+02 -.389E+02 -.597E+00 0.290E+02 0.451E+02 0.141E+00 -.278E+01 -.620E+01 0.451E+00 0.821E-04 -.111E-02 -.105E-02
0.146E+02 0.674E+02 0.286E+02 -.147E+02 -.733E+02 -.322E+02 -.197E-01 0.604E+01 0.346E+01 -.892E-03 -.102E-02 0.569E-03
-.637E+02 0.301E+02 0.306E+02 0.691E+02 -.324E+02 -.343E+02 -.538E+01 0.237E+01 0.371E+01 -.189E-02 -.999E-03 0.685E-03
0.249E+02 0.184E+02 -.487E+02 -.289E+02 -.208E+02 0.541E+02 0.391E+01 0.234E+01 -.546E+01 0.139E-02 0.204E-03 0.146E-02
-.763E+01 -.588E+02 0.390E+02 0.744E+01 0.635E+02 -.442E+02 0.155E+00 -.460E+01 0.521E+01 0.682E-03 0.148E-02 -.191E-02
0.377E+02 -.352E+02 0.680E+01 -.425E+02 0.407E+02 -.635E+01 0.463E+01 -.540E+01 -.473E+00 -.157E-02 0.828E-03 0.155E-02
0.119E+02 -.581E+02 -.337E+02 -.140E+02 0.642E+02 0.367E+02 0.207E+01 -.621E+01 -.279E+01 -.182E-02 0.977E-03 -.134E-02
-.769E+01 0.168E+02 0.408E+02 0.859E+01 -.185E+02 -.458E+02 -.918E+00 0.167E+01 0.500E+01 0.168E-02 -.376E-03 -.245E-03
0.754E+01 -.420E+02 -.241E+02 -.728E+01 0.454E+02 0.279E+02 -.236E+00 -.341E+01 -.383E+01 -.707E-03 0.588E-04 0.150E-02
0.157E+02 -.197E+02 0.397E+02 -.175E+02 0.226E+02 -.443E+02 0.171E+01 -.291E+01 0.452E+01 -.219E-02 0.680E-03 -.116E-02
0.324E+02 -.124E+02 0.179E+02 -.367E+02 0.152E+02 -.198E+02 0.429E+01 -.280E+01 0.192E+01 0.775E-03 0.528E-03 0.338E-03
-.147E+02 -.765E+01 -.372E+02 0.166E+02 0.850E+01 0.422E+02 -.191E+01 -.834E+00 -.499E+01 0.154E-02 -.314E-03 0.122E-02
-.245E+02 0.264E+02 -.165E+02 0.287E+02 -.294E+02 0.184E+02 -.423E+01 0.296E+01 -.182E+01 -.203E-02 0.131E-02 -.107E-02
-.283E+02 -.218E+02 -.970E+01 0.325E+02 0.249E+02 0.112E+02 -.430E+01 -.309E+01 -.146E+01 0.112E-02 0.460E-03 -.103E-02
-.340E+02 0.175E+02 0.615E+01 0.391E+02 -.192E+02 -.610E+01 -.509E+01 0.162E+01 -.634E-01 -.986E-03 -.133E-02 0.435E-03
0.503E+02 0.406E+01 -.268E+02 -.550E+02 -.530E+01 0.296E+02 0.465E+01 0.120E+01 -.279E+01 -.190E-02 0.179E-02 -.253E-02
0.112E+02 0.307E+02 -.171E+02 -.130E+02 -.350E+02 0.199E+02 0.183E+01 0.434E+01 -.290E+01 0.253E-03 -.104E-02 -.328E-03
0.381E+01 -.444E+02 0.162E+02 -.619E+01 0.493E+02 -.180E+02 0.244E+01 -.477E+01 0.174E+01 0.131E-02 0.420E-03 0.919E-03
0.275E+02 0.333E+02 0.286E+02 -.303E+02 -.364E+02 -.319E+02 0.287E+01 0.305E+01 0.331E+01 -.849E-04 0.856E-03 -.231E-02
0.232E+02 -.207E+02 -.336E+02 -.244E+02 0.208E+02 0.387E+02 0.118E+01 -.184E+00 -.493E+01 0.233E-02 0.816E-03 0.110E-02
-.239E+02 -.423E+01 0.341E+02 0.278E+02 0.389E+01 -.374E+02 -.385E+01 0.420E+00 0.335E+01 0.265E-02 0.833E-03 0.221E-02
-----------------------------------------------------------------------------------------------
0.365E+02 -.102E+03 -.172E+02 -.888E-13 -.130E-12 -.121E-12 -.365E+02 0.102E+03 0.172E+02 0.124E-01 -.131E-01 0.265E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.16434 6.61323 8.53506 -0.023104 0.031361 -0.181204
8.01665 5.43217 8.28379 -0.256921 0.037243 -0.165092
3.73769 4.67746 0.25729 -0.184080 0.033145 -0.104963
2.13843 8.24669 2.72403 -0.046264 -0.029069 0.038462
6.94340 8.42908 0.25965 0.256572 0.069862 0.132367
6.24795 5.62168 6.82882 -0.215155 0.090206 -0.400620
2.21094 1.20909 5.06900 -0.065205 0.265584 -0.118057
5.28531 4.49888 2.89251 -0.441386 -0.277403 0.086107
5.46674 1.08436 9.44167 0.230533 0.300289 0.056193
0.25220 4.93810 5.42835 -0.107920 -0.026574 0.241577
4.40105 0.01730 6.91923 0.133408 0.804959 -0.338399
2.20445 2.49171 9.86007 -0.099004 0.043525 0.027434
10.10283 1.12223 8.94865 -0.016900 0.072716 -0.076017
8.58694 8.93857 4.22051 0.049946 -0.267831 -0.070089
6.11375 1.66729 2.12377 0.092376 -0.080676 0.017647
9.94738 7.11825 0.75352 0.067876 -0.074711 0.016675
8.84083 3.44326 7.35378 0.220891 -0.090529 -0.454238
6.13677 2.48062 6.97856 0.247417 -0.279372 0.082790
1.60552 2.15586 2.49699 -0.107012 -0.008028 -0.158487
5.86208 8.21131 5.39886 0.122160 -0.667108 -0.109285
0.26019 9.49800 6.52119 0.194063 0.277348 -0.072101
5.04806 8.90774 2.57592 -0.103288 0.190087 -0.247074
0.26199 6.94282 7.83576 0.466615 -0.413471 -0.341186
8.25929 5.97456 3.27566 0.244701 -0.174202 0.487081
9.35097 1.35071 1.85632 -0.017754 0.086551 -0.006296
6.26201 7.45585 9.29777 0.143229 0.132664 0.217424
5.03525 4.66148 1.23525 -0.169191 0.150823 0.194437
2.02083 0.83181 3.47385 0.153379 0.402000 -0.253671
2.40567 1.69811 1.11840 0.086951 -0.027297 -0.101041
3.58757 3.31164 9.44325 0.070768 0.047820 0.085636
6.03335 8.09508 1.57343 -0.039724 -0.008212 0.086962
6.29088 6.64233 5.55422 0.106186 0.514730 0.083049
4.25382 0.43041 8.50475 -0.283293 -0.201404 0.150482
5.18103 1.66124 0.76548 -0.162287 -0.071778 0.014511
8.15924 7.60054 3.39621 -0.016263 -0.094557 0.070306
6.05451 2.39981 8.62631 0.068368 -0.245074 -0.647696
5.36548 1.22579 6.29240 0.123199 -0.381957 0.462195
0.50621 6.66934 9.45240 0.094696 0.002814 0.028373
1.55480 1.44799 8.77904 0.134622 0.008627 0.058155
1.41885 4.70480 4.31294 -0.116153 0.396996 0.176379
3.85644 4.79061 3.68805 -0.945280 -1.039603 -0.077881
8.79731 6.86717 7.71873 -0.176665 0.151929 -0.060799
1.04517 7.92384 1.49778 -0.022780 -0.043577 -0.009453
7.73513 2.45987 6.55215 -0.533107 -0.110661 0.258612
9.34838 2.54603 8.63491 0.032833 0.122506 -0.014082
6.76130 5.28907 3.08163 -0.335463 0.161217 0.327573
4.93671 8.21937 4.05195 -0.118230 0.069681 0.128299
5.04042 8.65528 6.79971 -0.178709 -0.271423 0.064166
9.81145 8.58464 5.28017 -0.089200 0.095167 -0.067290
3.52373 8.84586 1.95938 0.118272 -0.013392 -0.004370
5.79193 0.19705 2.79356 0.003475 0.115018 0.011793
0.78770 5.78083 6.75062 0.165798 0.431806 0.158206
9.98443 3.52331 6.14650 0.007701 -0.331817 0.223916
9.02877 5.47878 4.71479 -0.031899 0.154920 -0.999696
2.73371 2.81352 5.00469 0.228869 -1.514825 0.813661
9.81422 0.73429 0.36463 -0.016334 -0.081603 0.174317
3.83764 6.11358 9.43119 -0.049960 -0.090095 0.217436
8.64017 8.20277 0.46833 -0.019232 0.061413 0.028365
3.18513 10.12416 5.74341 0.276767 0.122635 0.274875
1.21353 8.33199 7.38179 0.106692 -0.020501 -0.013674
5.61526 2.84418 3.22951 -0.016173 -0.261582 0.281238
7.76605 2.02273 1.62701 -0.071756 -0.064640 0.041705
0.78705 0.88560 5.92634 0.010309 -0.016862 0.163201
2.15759 4.70071 0.94271 0.039654 0.055909 0.024691
6.81936 10.04630 9.55240 0.027817 -0.210655 0.093043
5.34637 4.05809 6.37444 -0.271674 -0.085588 -0.227201
9.31573 0.15031 3.23996 0.019163 0.048751 -0.008415
1.17749 3.97309 0.11652 0.089948 -0.052374 -0.054582
9.30881 10.01957 7.87731 0.041410 -0.019881 -0.025355
7.18731 9.41190 5.28644 0.191037 0.320592 -0.013322
9.35329 5.65366 1.77302 -0.331989 -0.021104 0.160201
2.50464 3.84637 4.10354 1.480491 1.461296 -0.635572
2.92172 6.34012 9.03478 -0.124585 -0.047412 -0.018339
9.05655 9.14455 0.39188 0.021034 0.009037 -0.006287
3.18518 9.23159 5.23544 -0.154568 0.217822 -0.167662
1.99466 7.97012 6.82541 -0.001860 -0.002404 -0.025379
5.04507 2.50045 4.00490 -0.108105 -0.012367 -0.038857
7.73902 2.70013 0.85507 -0.028836 0.027477 -0.020816
0.10534 1.64003 5.99930 -0.085478 0.113948 -0.027271
1.84845 5.59526 1.32625 -0.020564 -0.148790 0.142382
6.99985 9.70650 8.52315 -0.023404 0.004872 0.020885
9.35581 0.89395 4.06700 0.031983 0.006620 0.004637
0.85659 4.53142 9.39375 -0.102180 0.012955 -0.123509
8.44412 0.41088 7.49543 0.012608 0.027504 -0.003423
7.56636 9.57930 6.29803 -0.024203 0.015072 -0.035025
0.04701 5.06141 2.12835 -0.030407 -0.018151 0.047109
7.67979 0.50007 9.83658 -0.058014 0.027888 0.000097
0.20183 9.96131 3.23668 0.055231 -0.013232 -0.017373
0.27463 3.72763 0.68400 -0.058385 -0.035911 0.029732
8.95634 9.16064 8.45688 0.050294 0.025636 -0.052568
6.71120 0.17072 4.94548 0.065141 0.155495 -0.027393
8.76616 5.01976 1.08716 0.038454 -0.036253 -0.057434
5.26246 4.07999 7.48561 -0.007784 -0.073789 0.171747
6.27223 3.93543 5.76504 0.084789 0.081230 0.002413
-----------------------------------------------------------------------------------
total drift: -0.021276 -0.022093 -0.003941
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -625.9965180263 eV
energy without entropy= -625.9318765013 energy(sigma->0) = -625.97497085
d Force = 0.7954339E-01[-0.120E-02, 0.160E+00] d Energy = 0.7910432E-01 0.439E-03
d Force = 0.7584119E+01[ 0.702E+01, 0.814E+01] d Ewald = 0.7583193E+01 0.925E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.1327969E+00 (-0.1693837E+02)
number of electron 379.0000072 magnetization
augmentation part 18.6471272 magnetization
free energy = -0.626129324418E+03 energy without entropy= -0.626098523301E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 2) ---------------------------------------
eigenvalue-minimisations : 4434
total energy-change (2. order) :-0.5252791E+00 (-0.5563272E+00)
number of electron 379.0000067 magnetization
augmentation part 18.7063287 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6066
0.6066
free energy = -0.626654603537E+03 energy without entropy= -0.626607843500E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 3) ---------------------------------------
eigenvalue-minimisations : 4470
total energy-change (2. order) : 0.1003769E+00 (-0.1655266E-01)
number of electron 379.0000071 magnetization
augmentation part 18.6691955 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5403
0.7596 0.3209
free energy = -0.626554226646E+03 energy without entropy= -0.626523577996E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 4) ---------------------------------------
eigenvalue-minimisations : 4317
total energy-change (2. order) : 0.5759923E-01 (-0.7973541E-02)
number of electron 379.0000070 magnetization
augmentation part 18.6544828 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8946
0.3253 0.9429 1.4154
free energy = -0.626496627419E+03 energy without entropy= -0.626446683512E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 5) ---------------------------------------
eigenvalue-minimisations : 4443
total energy-change (2. order) : 0.1621383E-01 (-0.5271471E-02)
number of electron 379.0000069 magnetization
augmentation part 18.6572433 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9996
1.9590 0.3379 0.9761 0.7253
free energy = -0.626480413592E+03 energy without entropy= -0.626410623046E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 6) ---------------------------------------
eigenvalue-minimisations : 4497
total energy-change (2. order) : 0.4107579E-02 (-0.1672662E-02)
number of electron 379.0000070 magnetization
augmentation part 18.6514188 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0849
2.0995 1.1323 1.1323 0.3380 0.7226
free energy = -0.626476306013E+03 energy without entropy= -0.626418288151E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 7) ---------------------------------------
eigenvalue-minimisations : 4407
total energy-change (2. order) : 0.8866867E-04 (-0.5908511E-03)
number of electron 379.0000069 magnetization
augmentation part 18.6538607 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1249
2.3450 1.1809 1.1809 0.3383 0.9592 0.7449
free energy = -0.626476217345E+03 energy without entropy= -0.626413118482E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 8) ---------------------------------------
eigenvalue-minimisations : 4407
total energy-change (2. order) : 0.9330282E-04 (-0.9762567E-04)
number of electron 379.0000070 magnetization
augmentation part 18.6523692 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1923
2.3055 0.3384 1.5020 1.2309 1.2309 0.7091 1.0292
free energy = -0.626476124042E+03 energy without entropy= -0.626417291468E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 9) ---------------------------------------
eigenvalue-minimisations : 4722
total energy-change (2. order) : 0.2012132E-03 (-0.4470077E-04)
number of electron 379.0000070 magnetization
augmentation part 18.6535878 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2270
2.8195 1.8172 0.3384 1.0290 1.0290 1.2160 0.8574 0.7095
free energy = -0.626475922829E+03 energy without entropy= -0.626414202957E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 10) ---------------------------------------
eigenvalue-minimisations : 4938
total energy-change (2. order) : 0.3512398E-04 (-0.1598686E-04)
number of electron 379.0000070 magnetization
augmentation part 18.6535735 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2202
2.7877 1.7952 1.1309 1.1309 0.3384 1.2182 1.0589 0.7269 0.7945
free energy = -0.626475887705E+03 energy without entropy= -0.626414666573E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 11) ---------------------------------------
eigenvalue-minimisations : 4326
total energy-change (2. order) :-0.4992340E-05 (-0.1497468E-04)
number of electron 379.0000070 magnetization
augmentation part 18.6536945 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2301
2.8881 2.0963 0.3384 0.9952 0.9952 1.2294 1.2294 0.7093 0.9097 0.9097
free energy = -0.626475892697E+03 energy without entropy= -0.626414667971E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 12) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.4228925E-05 (-0.2271269E-05)
number of electron 379.0000070 magnetization
augmentation part 18.6536945 magnetization
free energy = -0.626475888468E+03 energy without entropy= -0.626415016338E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7089 0.6991 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.8258 2 -85.0051 3 -86.7063 4 -86.0557 5 -86.3925
6 -86.0296 7 -86.3268 8 -87.0491 9 -86.6094 10 -86.9626
11 -87.1017 12 -86.3055 13 -86.5700 14 -85.8473 15 -86.5993
16 -86.4961 17 -86.3493 18 -86.8576 19 -85.9106 20 -86.6752
21 -85.9055 22 -87.0025 23 -86.6681 24 -86.7227 25 -86.2078
26 -73.1582 27 -72.9549 28 -72.4818 29 -72.3704 30 -72.6824
31 -72.7006 32 -73.0273 33 -73.0402 34 -72.5929 35 -72.4519
36 -72.6767 37 -72.9731 38 -72.5299 39 -72.7289 40 -72.5984
41 -72.1907 42 -72.1898 43 -72.6832 44 -72.5917 45 -72.5830
46 -72.6825 47 -72.9865 48 -73.3187 49 -72.1966 50 -72.6375
51 -72.8996 52 -72.7349 53 -72.6685 54 -72.6730 55 -72.7332
56 -72.9167 57 -65.6297 58 -64.8339 59 -65.1208 60 -64.8012
61 -64.8067 62 -65.1487 63 -64.5950 64 -65.3233 65 -50.0902
66 -50.5592 67 -50.0815 68 -50.8132 69 -49.9923 70 -49.8496
71 -50.1513 72 -30.7734 73 -36.4122 74 -35.7125 75 -36.1039
76 -35.8133 77 -35.7713 78 -35.9545 79 -35.5365 80 -35.7843
81 -34.5830 82 -34.4039 83 -33.8430 84 -34.4361 85 -34.4311
86 -34.1419 87 -34.4426 88 -34.2657 89 -34.1061 90 -34.2725
91 -34.2231 92 -34.1257 93 -36.5615 94 -36.5036
E-fermi : 3.7757 XC(G=0): -9.0607 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2328 2.00000
2 -17.9718 2.00000
3 -17.8694 2.00000
4 -17.7416 2.00000
5 -17.6479 2.00000
6 -17.5378 2.00000
7 -17.5201 2.00000
8 -17.4268 2.00000
9 -17.2584 2.00000
10 -17.1665 2.00000
11 -17.1378 2.00000
12 -17.1027 2.00000
13 -17.0497 2.00000
14 -16.9213 2.00000
15 -16.8496 2.00000
16 -16.7757 2.00000
17 -16.7456 2.00000
18 -16.6938 2.00000
19 -16.6508 2.00000
20 -16.6110 2.00000
21 -16.5027 2.00000
22 -16.4202 2.00000
23 -16.3947 2.00000
24 -16.3569 2.00000
25 -16.2930 2.00000
26 -16.2327 2.00000
27 -16.2005 2.00000
28 -16.1617 2.00000
29 -16.0821 2.00000
30 -15.8832 2.00000
31 -15.7939 2.00000
32 -14.1377 2.00000
33 -13.5521 2.00000
34 -13.5213 2.00000
35 -13.2640 2.00000
36 -13.0568 2.00000
37 -12.9553 2.00000
38 -12.7899 2.00000
39 -12.5770 2.00000
40 -11.4934 2.00000
41 -10.0542 2.00000
42 -9.9245 2.00000
43 -9.4910 2.00000
44 -9.3228 2.00000
45 -9.2340 2.00000
46 -8.5390 2.00000
47 -7.5965 2.00000
48 -7.3811 2.00000
49 -7.0038 2.00000
50 -6.8332 2.00000
51 -6.7966 2.00000
52 -6.6614 2.00000
53 -6.5340 2.00000
54 -6.4458 2.00000
55 -6.2996 2.00000
56 -6.2175 2.00000
57 -6.1134 2.00000
58 -5.8612 2.00000
59 -5.7798 2.00000
60 -5.5645 2.00000
61 -5.4501 2.00000
62 -5.4235 2.00000
63 -5.3751 2.00000
64 -5.1727 2.00000
65 -5.0259 2.00000
66 -4.8606 2.00000
67 -4.8228 2.00000
68 -4.7367 2.00000
69 -4.7024 2.00000
70 -4.6361 2.00000
71 -4.6082 2.00000
72 -4.4788 2.00000
73 -4.4487 2.00000
74 -4.3058 2.00000
75 -4.2188 2.00000
76 -4.1381 2.00000
77 -4.0544 2.00000
78 -4.0073 2.00000
79 -3.9409 2.00000
80 -3.8561 2.00000
81 -3.7913 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 -4075.23018 -4360.08972 -3448.10653 173.06553 -174.76944 59.01701
Hartree 2653.57501 2439.79192 3028.86311 -155.56169 -98.45172 36.15645
E(xc) -1640.24476 -1640.25106 -1640.50155 0.38066 -0.30711 0.10056
Local -3822.70268 -3312.78450 -4806.65760 11.33902 269.54464 -90.74183
n-local -102.60267 -106.68893 -97.61236 16.21726 -2.09289 -1.88085
augment 89.71581 90.45150 86.66052 -3.47843 -0.55789 -0.26613
Kinetic 6410.53182 6418.26017 6397.45709 -58.14097 9.46371 -5.29241
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.5799792 6.0670467 -2.5196461 -16.1786130 2.8293082 -2.9072022
in kB -14.6350437 9.2684432 -3.8491870 -24.7155765 4.3222484 -4.4412447
external PRESSURE = -3.0719292 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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0.162E+02 0.412E+02 0.152E+02 -.274E+02 -.394E+02 -.404E+01 0.114E+02 -.202E+01 -.112E+02 0.838E-02 -.560E-02 -.997E-02
-.568E+02 -.460E+02 -.120E+03 0.698E+02 0.527E+02 0.138E+03 -.125E+02 -.654E+01 -.177E+02 -.788E-02 0.106E-01 -.257E-01
-.283E+02 0.510E+02 -.606E+02 0.320E+02 -.674E+02 0.641E+02 -.361E+01 0.163E+02 -.357E+01 0.691E-02 0.109E-01 0.154E-01
0.213E+02 -.749E+02 0.436E+02 -.168E+02 0.787E+02 -.334E+02 -.449E+01 -.367E+01 -.103E+02 -.597E-02 -.254E-02 0.509E-02
-.139E+02 0.370E+02 -.103E+02 0.108E+02 -.452E+02 0.112E+02 0.334E+01 0.826E+01 -.853E+00 0.356E-02 0.706E-02 0.958E-02
0.409E+02 0.537E+02 -.292E+01 -.441E+02 -.485E+02 0.617E+01 0.323E+01 -.491E+01 -.329E+01 -.174E-02 0.318E-02 -.812E-02
-.129E+03 -.728E+00 -.532E+02 0.130E+03 0.115E+02 0.698E+02 -.186E+01 -.108E+02 -.168E+02 0.366E-02 0.165E-02 -.371E-02
-.628E+02 -.757E+01 -.654E+02 0.733E+02 0.106E+02 0.657E+02 -.104E+02 -.318E+01 -.878E-01 -.741E-02 0.156E-02 -.268E-02
-.591E+02 -.827E+02 -.472E+02 0.598E+02 0.783E+02 0.555E+02 -.675E+00 0.445E+01 -.827E+01 0.721E-02 -.332E-03 0.759E-02
0.110E+02 -.126E+02 -.787E-01 -.576E+01 0.939E+01 0.302E+01 -.551E+01 0.326E+01 -.275E+01 0.352E-02 0.338E-02 -.975E-02
0.122E+02 -.854E+02 -.898E+02 -.682E+01 0.775E+02 0.100E+03 -.550E+01 0.796E+01 -.105E+02 0.164E-02 -.991E-02 0.145E-01
-.153E+01 0.168E+02 0.514E-01 -.126E+01 -.174E+02 0.255E+01 0.276E+01 0.781E+00 -.255E+01 -.117E-02 0.379E-02 0.396E-02
0.958E+02 -.542E+02 0.274E+02 -.114E+03 0.553E+02 -.377E+02 0.174E+02 -.108E+01 0.991E+01 -.924E-02 -.221E-02 -.781E-02
0.170E+02 -.259E+02 0.193E+02 -.217E+02 0.232E+02 -.229E+02 0.471E+01 0.266E+01 0.360E+01 0.467E-02 0.712E-02 -.411E-02
0.934E+02 -.156E+02 0.302E+02 -.961E+02 0.115E+02 -.344E+02 0.267E+01 0.421E+01 0.415E+01 0.708E-02 -.436E-02 0.123E-01
0.440E+01 0.240E+02 0.127E+01 -.211E+01 -.249E+02 -.244E+01 -.225E+01 0.102E+01 0.111E+01 0.239E-02 0.342E-02 0.207E-03
-.274E+02 -.339E+02 -.721E+01 0.288E+02 0.328E+02 0.510E+01 -.140E+01 0.101E+01 0.199E+01 -.122E-02 0.166E-02 -.538E-02
0.308E+01 0.465E+02 0.109E+02 -.386E+01 -.436E+02 -.972E+01 0.648E+00 -.291E+01 -.102E+01 0.683E-02 -.400E-02 0.833E-02
-.333E+01 -.200E+02 0.297E+02 0.364E+01 0.205E+02 -.296E+02 0.268E+00 0.480E+00 0.588E-01 -.635E-02 -.777E-02 -.766E-02
0.442E+02 -.239E+02 0.342E+02 -.504E+02 0.255E+02 -.367E+02 0.624E+01 -.165E+01 0.258E+01 0.989E-05 -.848E-03 0.720E-03
-.264E+02 -.388E+02 -.412E+00 0.292E+02 0.451E+02 -.630E-01 -.280E+01 -.622E+01 0.463E+00 0.743E-03 0.151E-02 0.161E-02
0.147E+02 0.673E+02 0.291E+02 -.149E+02 -.731E+02 -.327E+02 0.408E-01 0.600E+01 0.352E+01 -.249E-03 0.400E-03 -.136E-02
-.636E+02 0.299E+02 0.308E+02 0.691E+02 -.323E+02 -.346E+02 -.537E+01 0.238E+01 0.374E+01 0.705E-03 -.259E-03 -.113E-02
0.249E+02 0.189E+02 -.489E+02 -.293E+02 -.215E+02 0.546E+02 0.408E+01 0.241E+01 -.551E+01 -.205E-02 0.460E-03 -.130E-02
-.779E+01 -.591E+02 0.389E+02 0.764E+01 0.637E+02 -.440E+02 0.101E+00 -.458E+01 0.515E+01 0.762E-03 -.142E-02 0.278E-02
0.384E+02 -.343E+02 0.696E+01 -.431E+02 0.396E+02 -.657E+01 0.465E+01 -.528E+01 -.451E+00 0.113E-02 0.317E-03 -.203E-02
0.124E+02 -.578E+02 -.344E+02 -.145E+02 0.637E+02 0.373E+02 0.209E+01 -.613E+01 -.289E+01 0.980E-03 -.262E-02 0.167E-02
-.760E+01 0.167E+02 0.409E+02 0.847E+01 -.183E+02 -.459E+02 -.900E+00 0.162E+01 0.502E+01 -.423E-03 0.946E-03 0.325E-03
0.749E+01 -.418E+02 -.240E+02 -.723E+01 0.452E+02 0.279E+02 -.235E+00 -.341E+01 -.384E+01 0.133E-02 0.103E-02 -.228E-02
0.160E+02 -.197E+02 0.394E+02 -.178E+02 0.225E+02 -.439E+02 0.173E+01 -.288E+01 0.446E+01 0.246E-02 -.117E-02 0.186E-02
0.321E+02 -.121E+02 0.175E+02 -.363E+02 0.149E+02 -.193E+02 0.429E+01 -.279E+01 0.191E+01 0.333E-03 0.376E-03 -.302E-03
-.147E+02 -.681E+01 -.377E+02 0.166E+02 0.765E+01 0.429E+02 -.190E+01 -.778E+00 -.509E+01 -.270E-03 0.639E-03 -.125E-02
-.242E+02 0.261E+02 -.157E+02 0.281E+02 -.289E+02 0.175E+02 -.417E+01 0.287E+01 -.175E+01 0.235E-02 -.206E-02 0.153E-02
-.282E+02 -.223E+02 -.948E+01 0.324E+02 0.255E+02 0.109E+02 -.426E+01 -.313E+01 -.142E+01 0.295E-03 0.621E-03 0.146E-02
-.341E+02 0.176E+02 0.611E+01 0.392E+02 -.192E+02 -.608E+01 -.507E+01 0.163E+01 -.574E-01 0.756E-03 0.224E-02 -.814E-03
0.504E+02 0.377E+01 -.267E+02 -.549E+02 -.494E+01 0.294E+02 0.459E+01 0.117E+01 -.278E+01 0.243E-02 -.186E-02 0.337E-02
0.111E+02 0.308E+02 -.172E+02 -.129E+02 -.352E+02 0.200E+02 0.185E+01 0.436E+01 -.291E+01 0.578E-03 0.151E-02 0.468E-03
0.403E+01 -.440E+02 0.167E+02 -.650E+01 0.491E+02 -.185E+02 0.252E+01 -.481E+01 0.177E+01 -.351E-03 0.463E-03 -.132E-02
0.275E+02 0.333E+02 0.290E+02 -.304E+02 -.365E+02 -.325E+02 0.283E+01 0.308E+01 0.339E+01 0.159E-02 -.147E-02 0.370E-02
0.227E+02 -.212E+02 -.348E+02 -.238E+02 0.214E+02 0.403E+02 0.117E+01 -.203E+00 -.505E+01 -.278E-02 -.850E-03 -.273E-03
-.253E+02 -.494E+01 0.338E+02 0.298E+02 0.456E+01 -.374E+02 -.404E+01 0.396E+00 0.344E+01 -.131E-02 -.119E-02 -.323E-02
-----------------------------------------------------------------------------------------------
0.586E+02 -.103E+03 -.344E+02 -.995E-13 -.107E-12 -.291E-12 -.586E+02 0.103E+03 0.345E+02 0.213E-02 0.524E-01 -.302E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.15862 6.63363 8.54174 0.194825 -0.048875 -0.287703
8.00819 5.43253 8.26975 -0.339059 0.126630 -0.264251
3.73523 4.67837 0.25592 -0.229492 0.044579 -0.088775
2.13809 8.24580 2.72657 -0.073742 0.003450 -0.035538
6.95509 8.43350 0.26892 0.073718 -0.091915 0.146940
6.21870 5.62900 6.80032 0.145695 -0.002896 0.421777
2.20954 1.22666 5.05902 -0.067916 -0.540534 0.147161
5.27411 4.47731 2.89078 -0.531643 -0.139626 0.326701
5.47013 1.08193 9.44731 0.110146 0.221113 -0.110512
0.26391 4.93120 5.42638 -0.405283 0.057933 0.244409
4.39249 0.02576 6.91664 0.478484 0.268667 0.011699
2.20194 2.49285 9.86079 0.080042 0.029021 0.070901
10.10375 1.12235 8.94751 -0.019276 0.090148 0.061057
8.58669 8.93089 4.22019 0.068639 -0.070394 -0.165826
6.11400 1.66986 2.13122 0.139228 -0.149956 -0.264253
9.94924 7.11643 0.75350 -0.089445 -0.129680 0.016708
8.85363 3.44638 7.33729 -0.432747 -0.364463 0.064018
6.12471 2.48511 6.96686 0.735370 -0.500511 0.211110
1.61451 2.17386 2.49182 -0.308671 -0.176514 -0.186026
5.86473 8.21592 5.39090 0.020979 -0.160323 0.122642
0.26877 9.50976 6.51653 0.108582 -0.047770 0.054034
5.04335 8.91615 2.56852 0.144603 0.079306 -0.020777
0.27941 6.92572 7.81897 -0.218358 0.269445 0.426943
8.24844 5.96108 3.29779 0.151862 0.133830 -0.357532
9.34995 1.35465 1.85561 -0.055825 0.026480 0.066632
6.27109 7.46070 9.31135 -0.134461 -0.119916 -0.017975
5.02454 4.67070 1.25530 -0.342873 0.146220 0.145402
2.03044 0.85159 3.46752 0.075870 0.209253 -0.375804
2.40705 1.69713 1.11903 0.125345 -0.006944 -0.237993
3.58988 3.31688 9.44864 0.071670 -0.085341 0.044135
6.03282 8.09449 1.57607 -0.053332 0.081235 0.162380
6.31236 6.66076 5.55356 0.037931 0.402771 -0.255849
4.24276 0.42294 8.51190 -0.075075 -0.073868 0.135988
5.17296 1.65982 0.77640 -0.063388 -0.028059 -0.196375
8.16023 7.59136 3.39697 -0.098898 -0.059969 0.139142
6.06706 2.38025 8.60685 -0.158694 -0.168011 -0.199464
5.39409 1.20597 6.30800 -0.209698 -0.504346 0.202451
0.50877 6.66859 9.45636 0.145072 -0.028610 -0.268397
1.56148 1.45032 8.78268 -0.051712 -0.099884 -0.019987
1.42521 4.71190 4.32959 0.726157 -0.056161 -0.144512
3.77322 4.70627 3.67974 0.091972 -0.692924 -0.320534
8.80312 6.88073 7.71885 0.008362 -0.072869 -0.091328
1.04770 7.92277 1.49886 0.003905 -0.046890 0.051399
7.72996 2.43757 6.56066 -0.314520 0.289738 0.216469
9.35100 2.54842 8.64027 0.010896 0.251519 -0.257642
6.72569 5.29348 3.10145 -0.276521 0.157417 0.434212
4.92749 8.22450 4.05104 -0.052781 0.101932 0.012349
5.03162 8.63919 6.80438 -0.210030 0.138984 -0.139831
9.80810 8.58824 5.27894 0.093524 0.118719 0.064917
3.52578 8.84310 1.95953 -0.088734 0.016534 -0.081604
5.79322 0.20507 2.79138 -0.082208 -0.142651 0.131566
0.79502 5.79090 6.74372 0.272222 -0.114820 -0.238860
9.99343 3.51594 6.14689 0.213352 -0.154539 -0.085889
9.05172 5.47820 4.67266 0.269321 -0.218278 -0.071020
2.73228 2.78018 5.00219 0.488034 0.248218 0.221761
9.81372 0.73062 0.37215 0.049524 -0.026945 -0.091431
3.83273 6.10757 9.43892 0.008824 0.184411 -0.010981
8.64108 8.20403 0.46909 0.217995 0.011373 0.116562
3.18575 10.13581 5.74658 0.025536 0.205203 -0.042987
1.21795 8.33202 7.38222 0.061324 -0.005994 -0.104053
5.61463 2.84043 3.24311 0.041515 -0.153864 0.161001
7.75854 2.01921 1.62679 0.003864 0.073808 -0.007812
0.79666 0.89518 5.92774 -0.227439 0.010954 0.173970
2.15836 4.70162 0.93859 -0.077542 0.037123 0.113033
6.82171 10.03529 9.55734 -0.032599 0.171654 0.047249
5.33762 4.05098 6.36689 -0.770917 0.023695 -0.384341
9.31821 0.15206 3.23987 0.032476 -0.021782 -0.010370
1.17774 3.97103 0.11166 -0.088621 0.085733 0.010093
9.31174 10.01923 7.87568 0.043009 0.068066 -0.053726
7.19505 9.42629 5.28457 -0.082253 -0.074817 -0.120523
9.33934 5.65145 1.77953 -0.128909 -0.066267 0.209417
2.59213 3.90254 4.12115 0.570070 0.960536 0.158642
2.91591 6.33725 9.03346 0.038244 -0.095164 0.092624
9.05743 9.14454 0.39136 0.056454 0.044869 -0.010790
3.17705 9.24840 5.22958 -0.114521 0.188348 -0.104396
1.99577 7.97020 6.82313 0.083728 0.031355 -0.062776
5.03436 2.49871 4.00330 -0.247166 -0.170425 0.189061
7.73790 2.70142 0.85535 -0.050034 -0.037603 0.040618
0.10246 1.64277 5.99795 0.023188 -0.001067 -0.058140
1.84620 5.58911 1.33906 -0.021338 -0.194446 0.087690
6.99862 9.70629 8.52321 -0.032702 -0.012686 0.065070
9.35805 0.89431 4.06737 0.023635 -0.007491 0.025355
0.85085 4.53132 9.38717 -0.052202 -0.050165 0.000317
8.44491 0.41101 7.49495 0.053806 0.029755 0.011315
7.56535 9.57972 6.29656 0.037380 0.065353 0.083847
0.04567 5.06065 2.13017 -0.234546 0.079604 0.022554
7.67685 0.50091 9.83669 -0.064673 0.001421 -0.014365
0.20480 9.96071 3.23538 0.027297 0.014426 -0.029348
0.27307 3.72554 0.68560 0.059090 0.001256 -0.062786
8.95804 9.16192 8.45518 0.078919 -0.022377 -0.069162
6.71478 0.17718 4.94349 0.051047 0.281625 -0.060232
8.76757 5.01751 1.08571 -0.016638 -0.079978 -0.130609
5.26341 4.07181 7.47072 0.021570 0.026824 0.446976
6.25857 3.94161 5.77508 0.532184 0.008076 -0.197209
-----------------------------------------------------------------------------------
total drift: -0.024173 -0.023862 0.015424
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -626.4758884680 eV
energy without entropy= -626.4150163376 energy(sigma->0) = -626.45559776
d Force = 0.4371186E+00[ 0.144E+00, 0.730E+00] d Energy = 0.4793704E+00-0.423E-01
d Force =-0.1786159E+02[-0.214E+02,-0.143E+02] d Ewald =-0.1769306E+02-0.169E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.479370 1 .order -0.437119 -0.730469 -0.143769
(g-gl).g = 0.822E+00 g.g = 0.931E+00 gl.gl = 0.144E+01
g(Force) = 0.931E+00 g(Stress)= 0.000E+00 ortho = 0.491E-02
gamma = 0.56930
trial = 0.78193
opt step = 0.90945 (harmonic = 0.97353) maximal distance =0.10175342
next E = -626.487795 (d E = -0.49128)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 1) ---------------------------------------
eigenvalue-minimisations : 3804
total energy-change (2. order) :-0.4254294E-02 (-0.4612006E+00)
number of electron 379.0000088 magnetization
augmentation part 18.6548572 magnetization
free energy = -0.626480146991E+03 energy without entropy= -0.626425708863E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 2) ---------------------------------------
eigenvalue-minimisations : 4407
total energy-change (2. order) :-0.1511021E-01 (-0.1252250E-01)
number of electron 379.0000087 magnetization
augmentation part 18.6633476 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4868
0.4868
free energy = -0.626495257204E+03 energy without entropy= -0.626423974687E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 3) ---------------------------------------
eigenvalue-minimisations : 4425
total energy-change (2. order) : 0.6591406E-02 (-0.5345394E-03)
number of electron 379.0000088 magnetization
augmentation part 18.6567877 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5702
0.8893 0.2510
free energy = -0.626488665798E+03 energy without entropy= -0.626433037987E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 4) ---------------------------------------
eigenvalue-minimisations : 4362
total energy-change (2. order) : 0.1527412E-02 (-0.2256543E-03)
number of electron 379.0000087 magnetization
augmentation part 18.6568357 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9751
0.2512 1.0131 1.6609
free energy = -0.626487138387E+03 energy without entropy= -0.626427646322E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 5) ---------------------------------------
eigenvalue-minimisations : 4470
total energy-change (2. order) : 0.4460003E-03 (-0.1583600E-03)
number of electron 379.0000087 magnetization
augmentation part 18.6575055 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0321
1.9764 0.2517 0.9501 0.9501
free energy = -0.626486692387E+03 energy without entropy= -0.626425955659E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 6) ---------------------------------------
eigenvalue-minimisations : 4605
total energy-change (2. order) :-0.8936320E-05 (-0.4609648E-04)
number of electron 379.0000087 magnetization
augmentation part 18.6572534 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0195
2.1427 0.2516 0.8095 0.9467 0.9467
free energy = -0.626486701323E+03 energy without entropy= -0.626426495258E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 7) ---------------------------------------
eigenvalue-minimisations : 4299
total energy-change (2. order) : 0.3796769E-05 (-0.5025348E-05)
number of electron 379.0000087 magnetization
augmentation part 18.6572534 magnetization
free energy = -0.626486697526E+03 energy without entropy= -0.626426470411E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7089 0.6991 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.8249 2 -84.9765 3 -86.7147 4 -86.0598 5 -86.3764
6 -86.0306 7 -86.2993 8 -87.1268 9 -86.6119 10 -86.9731
11 -87.0919 12 -86.3045 13 -86.5656 14 -85.8409 15 -86.6089
16 -86.4877 17 -86.3402 18 -86.8478 19 -85.9037 20 -86.6732
21 -85.9011 22 -87.0049 23 -86.6564 24 -86.7248 25 -86.2023
26 -73.1428 27 -72.9963 28 -72.4734 29 -72.3692 30 -72.6869
31 -72.6949 32 -73.0421 33 -73.0233 34 -72.5952 35 -72.4470
36 -72.6654 37 -72.9686 38 -72.5108 39 -72.7253 40 -72.5844
41 -72.3258 42 -72.1573 43 -72.6807 44 -72.5677 45 -72.5660
46 -72.7059 47 -72.9855 48 -73.2964 49 -72.1881 50 -72.6424
51 -72.9078 52 -72.7582 53 -72.6862 54 -72.6900 55 -72.7234
56 -72.9089 57 -65.6301 58 -64.8234 59 -65.1090 60 -64.7878
61 -64.8454 62 -65.1512 63 -64.5885 64 -65.3282 65 -50.0824
66 -50.5671 67 -50.0755 68 -50.8149 69 -49.9804 70 -49.8423
71 -50.1403 72 -30.7835 73 -36.4044 74 -35.7055 75 -36.0949
76 -35.8032 77 -35.8159 78 -35.9515 79 -35.5287 80 -35.7867
81 -34.5729 82 -34.3960 83 -33.8373 84 -34.4201 85 -34.4272
86 -34.1206 87 -34.4343 88 -34.2567 89 -34.0978 90 -34.2583
91 -34.2209 92 -34.1126 93 -36.5790 94 -36.5336
E-fermi : 3.8008 XC(G=0): -9.0606 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2228 2.00000
2 -17.9695 2.00000
3 -17.8751 2.00000
4 -17.7424 2.00000
5 -17.6461 2.00000
6 -17.5433 2.00000
7 -17.5169 2.00000
8 -17.4350 2.00000
9 -17.2553 2.00000
10 -17.1726 2.00000
11 -17.1361 2.00000
12 -17.1001 2.00000
13 -17.0569 2.00000
14 -16.9120 2.00000
15 -16.8484 2.00000
16 -16.7734 2.00000
17 -16.7444 2.00000
18 -16.6908 2.00000
19 -16.6475 2.00000
20 -16.6059 2.00000
21 -16.5035 2.00000
22 -16.4210 2.00000
23 -16.3961 2.00000
24 -16.3603 2.00000
25 -16.3028 2.00000
26 -16.2278 2.00000
27 -16.1988 2.00000
28 -16.1596 2.00000
29 -16.0744 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 -4068.77309 -4362.50265 -3448.55177 176.57211 -178.61770 54.16625
Hartree 2657.76769 2436.89456 3030.93375 -156.84871 -100.06816 34.17543
E(xc) -1640.26590 -1640.31609 -1640.55774 0.38877 -0.31142 0.08601
Local -3832.77416 -3307.49076 -4808.50618 9.93616 274.95044 -84.51667
n-local -103.03416 -106.53806 -97.77379 16.23864 -2.22521 -1.80884
augment 89.73235 90.45240 86.68766 -3.50178 -0.53537 -0.25467
Kinetic 6410.39424 6418.62544 6398.03446 -58.57631 9.80574 -4.88514
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.5753754 6.5025090 -2.3559464 -15.7911169 2.9983296 -3.0376355
in kB -14.6280107 9.9336858 -3.5991078 -24.1236104 4.5804572 -4.6405037
external PRESSURE = -2.7644776 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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0.936E+02 0.386E+02 0.105E+03 -.102E+03 -.316E+02 -.128E+03 0.873E+01 -.697E+01 0.234E+02 0.588E-02 -.455E-02 0.606E-02
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0.156E+02 0.418E+02 0.143E+02 -.262E+02 -.401E+02 -.317E+01 0.109E+02 -.201E+01 -.111E+02 0.134E-02 -.339E-02 -.223E-01
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0.208E+02 -.750E+02 0.439E+02 -.163E+02 0.789E+02 -.337E+02 -.448E+01 -.364E+01 -.102E+02 -.531E-03 -.843E-02 0.527E-02
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0.408E+02 0.538E+02 -.298E+01 -.440E+02 -.487E+02 0.618E+01 0.326E+01 -.496E+01 -.329E+01 0.377E-02 0.822E-02 -.519E-02
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0.957E+02 -.546E+02 0.272E+02 -.114E+03 0.556E+02 -.375E+02 0.174E+02 -.102E+01 0.988E+01 -.515E-02 0.947E-03 -.829E-02
0.170E+02 -.258E+02 0.193E+02 -.216E+02 0.231E+02 -.229E+02 0.471E+01 0.266E+01 0.359E+01 -.832E-03 0.340E-02 -.900E-03
0.936E+02 -.158E+02 0.304E+02 -.964E+02 0.117E+02 -.345E+02 0.267E+01 0.423E+01 0.416E+01 0.531E-02 0.173E-02 0.395E-02
0.432E+01 0.240E+02 0.121E+01 -.204E+01 -.250E+02 -.239E+01 -.224E+01 0.105E+01 0.112E+01 -.848E-03 0.138E-02 -.915E-03
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0.333E+01 0.465E+02 0.112E+02 -.412E+01 -.436E+02 -.996E+01 0.700E+00 -.293E+01 -.104E+01 -.286E-02 -.409E-02 0.563E-02
0.244E+00 -.184E+02 0.251E+02 -.894E-01 0.188E+02 -.249E+02 0.746E-02 0.306E+00 0.157E+00 0.111E-01 0.885E-02 -.261E-02
0.441E+02 -.239E+02 0.343E+02 -.502E+02 0.255E+02 -.367E+02 0.622E+01 -.165E+01 0.258E+01 0.825E-03 -.179E-02 0.687E-04
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0.148E+02 0.673E+02 0.291E+02 -.149E+02 -.731E+02 -.328E+02 0.507E-01 0.599E+01 0.353E+01 0.683E-03 -.700E-03 -.147E-02
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0.249E+02 0.190E+02 -.489E+02 -.293E+02 -.216E+02 0.547E+02 0.411E+01 0.242E+01 -.552E+01 -.548E-03 0.208E-02 -.764E-03
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0.748E+01 -.418E+02 -.240E+02 -.722E+01 0.452E+02 0.279E+02 -.235E+00 -.341E+01 -.384E+01 -.358E-03 0.125E-02 -.886E-03
0.161E+02 -.197E+02 0.394E+02 -.179E+02 0.225E+02 -.438E+02 0.173E+01 -.287E+01 0.445E+01 0.121E-02 -.266E-04 0.112E-03
0.320E+02 -.120E+02 0.174E+02 -.362E+02 0.149E+02 -.193E+02 0.428E+01 -.279E+01 0.190E+01 -.659E-03 0.715E-03 -.543E-03
-.147E+02 -.666E+01 -.378E+02 0.166E+02 0.751E+01 0.430E+02 -.190E+01 -.768E+00 -.511E+01 -.832E-03 0.253E-03 -.147E-02
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-.282E+02 -.224E+02 -.944E+01 0.323E+02 0.255E+02 0.108E+02 -.425E+01 -.313E+01 -.142E+01 -.796E-03 0.534E-03 0.137E-02
-.341E+02 0.176E+02 0.610E+01 0.392E+02 -.192E+02 -.608E+01 -.506E+01 0.163E+01 -.565E-01 0.410E-03 0.396E-03 -.148E-03
0.504E+02 0.372E+01 -.267E+02 -.549E+02 -.488E+01 0.294E+02 0.458E+01 0.117E+01 -.278E+01 0.657E-03 0.346E-03 0.121E-02
0.111E+02 0.309E+02 -.172E+02 -.129E+02 -.352E+02 0.200E+02 0.185E+01 0.436E+01 -.291E+01 -.479E-03 -.130E-03 0.270E-03
0.407E+01 -.439E+02 0.168E+02 -.655E+01 0.491E+02 -.186E+02 0.253E+01 -.482E+01 0.177E+01 -.691E-03 0.107E-02 -.127E-02
0.276E+02 0.333E+02 0.290E+02 -.304E+02 -.365E+02 -.326E+02 0.282E+01 0.308E+01 0.341E+01 -.112E-02 -.493E-03 0.141E-02
0.226E+02 -.212E+02 -.350E+02 -.237E+02 0.215E+02 0.406E+02 0.117E+01 -.206E+00 -.507E+01 -.998E-03 0.108E-03 -.155E-02
-.255E+02 -.506E+01 0.337E+02 0.302E+02 0.466E+01 -.374E+02 -.407E+01 0.391E+00 0.345E+01 -.181E-02 0.357E-03 -.202E-02
-----------------------------------------------------------------------------------------------
0.626E+02 -.103E+03 -.375E+02 -.135E-12 -.210E-12 0.171E-12 -.626E+02 0.103E+03 0.375E+02 -.778E-02 0.199E-01 0.487E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.15769 6.63696 8.54283 0.225512 -0.061361 -0.304009
8.00681 5.43259 8.26746 -0.347490 0.141160 -0.276142
3.73483 4.67852 0.25570 -0.237422 0.046400 -0.087098
2.13803 8.24565 2.72698 -0.077657 0.008814 -0.047605
6.95699 8.43422 0.27043 0.038351 -0.119032 0.147801
6.21393 5.63019 6.79567 0.202802 -0.013743 0.554037
2.20931 1.22952 5.05739 -0.080569 -0.698850 0.187808
5.27228 4.47380 2.89050 -0.504191 -0.109636 0.350631
5.47069 1.08154 9.44823 0.091398 0.210695 -0.134729
0.26582 4.93007 5.42606 -0.453699 0.073415 0.247105
4.39110 0.02714 6.91622 0.528836 0.188970 0.061204
2.20153 2.49304 9.86091 0.109520 0.029324 0.079613
10.10390 1.12237 8.94732 -0.019709 0.093577 0.083700
8.58665 8.92964 4.22014 0.073886 -0.043046 -0.177121
6.11404 1.67028 2.13243 0.147840 -0.159948 -0.314192
9.94954 7.11614 0.75350 -0.114707 -0.138839 0.016766
8.85572 3.44689 7.33460 -0.540646 -0.407407 0.145189
6.12274 2.48584 6.96495 0.816183 -0.539457 0.233733
1.61597 2.17679 2.49098 -0.349077 -0.206913 -0.186515
5.86517 8.21667 5.38960 0.001412 -0.077745 0.156621
0.27017 9.51168 6.51577 0.092093 -0.100841 0.074989
5.04258 8.91752 2.56731 0.185058 0.059399 0.017085
0.28225 6.92293 7.81624 -0.335506 0.386009 0.559121
8.24666 5.95888 3.30140 0.123879 0.185607 -0.501626
9.34978 1.35530 1.85550 -0.057605 0.019082 0.078413
6.27257 7.46149 9.31357 -0.180194 -0.161111 -0.057317
5.02280 4.67221 1.25858 -0.374977 0.143819 0.137442
2.03201 0.85481 3.46648 0.062821 0.172771 -0.397824
2.40728 1.69697 1.11914 0.132373 -0.003250 -0.261362
3.59026 3.31774 9.44952 0.072543 -0.108142 0.037401
6.03273 8.09439 1.57651 -0.055109 0.096759 0.174565
6.31586 6.66377 5.55345 0.030145 0.384699 -0.309055
4.24095 0.42173 8.51306 -0.041129 -0.053075 0.133270
5.17164 1.65959 0.77817 -0.047501 -0.020927 -0.230102
8.16039 7.58987 3.39710 -0.112222 -0.053219 0.150085
6.06910 2.37706 8.60367 -0.195793 -0.156236 -0.124961
5.39876 1.20274 6.31054 -0.265448 -0.526078 0.160568
0.50918 6.66847 9.45700 0.154166 -0.033888 -0.314168
1.56257 1.45070 8.78327 -0.081488 -0.118390 -0.033808
1.42625 4.71306 4.33231 0.858040 -0.121738 -0.196043
3.75965 4.69252 3.67838 0.481350 -0.489160 -0.437662
8.80406 6.88294 7.71887 0.035845 -0.110793 -0.095987
1.04811 7.92260 1.49903 0.008480 -0.046920 0.061325
7.72912 2.43393 6.56205 -0.279668 0.354432 0.207201
9.35143 2.54881 8.64115 0.008447 0.270079 -0.295492
6.71988 5.29420 3.10468 -0.266285 0.154608 0.450446
4.92599 8.22534 4.05089 -0.041026 0.107750 -0.005430
5.03018 8.63657 6.80514 -0.213322 0.202738 -0.172735
9.80755 8.58883 5.27873 0.123852 0.122720 0.086703
3.52611 8.84265 1.95956 -0.123750 0.021646 -0.094655
5.79343 0.20638 2.79103 -0.095726 -0.184481 0.151532
0.79621 5.79254 6.74259 0.293687 -0.211191 -0.309855
9.99489 3.51474 6.14695 0.250198 -0.127471 -0.139017
9.05547 5.47811 4.66579 0.328748 -0.283332 0.095854
2.73204 2.77475 5.00178 0.549814 0.565892 0.138823
9.81364 0.73002 0.37337 0.060034 -0.019355 -0.137066
3.83193 6.10659 9.44018 0.019388 0.230965 -0.049363
8.64122 8.20424 0.46921 0.258471 0.003052 0.131000
3.18585 10.13771 5.74710 -0.015510 0.214189 -0.095736
1.21867 8.33202 7.38229 0.054558 -0.003215 -0.117931
5.61452 2.83982 3.24533 0.044745 -0.130905 0.144059
7.75731 2.01863 1.62675 0.015032 0.096391 -0.015867
0.79823 0.89674 5.92797 -0.267685 0.013264 0.175764
2.15849 4.70177 0.93792 -0.095347 0.035783 0.128915
6.82209 10.03349 9.55815 -0.042036 0.234515 0.037208
5.33620 4.04982 6.36566 -0.855437 0.042749 -0.411188
9.31861 0.15234 3.23986 0.032930 -0.034175 -0.010631
1.17778 3.97070 0.11086 -0.117708 0.109082 0.019856
9.31221 10.01917 7.87542 0.043022 0.082386 -0.058425
7.19632 9.42864 5.28427 -0.124729 -0.139579 -0.138070
9.33706 5.65109 1.78060 -0.093725 -0.073694 0.214543
2.60639 3.91171 4.12402 0.173351 0.720624 0.366387
2.91496 6.33678 9.03325 0.064586 -0.102834 0.110855
9.05757 9.14454 0.39128 0.062641 0.051104 -0.011509
3.17573 9.25114 5.22862 -0.107600 0.184045 -0.093443
1.99595 7.97021 6.82276 0.097935 0.036795 -0.068921
5.03262 2.49842 4.00304 -0.270575 -0.197905 0.226874
7.73772 2.70163 0.85539 -0.053290 -0.048144 0.051147
0.10199 1.64322 5.99773 0.041457 -0.019435 -0.063090
1.84583 5.58810 1.34114 -0.020793 -0.203166 0.077771
6.99842 9.70626 8.52322 -0.034086 -0.015418 0.072499
9.35841 0.89437 4.06743 0.022434 -0.009773 0.028315
0.84991 4.53130 9.38609 -0.043606 -0.060298 0.020496
8.44504 0.41103 7.49487 0.060718 0.030160 0.013661
7.56519 9.57979 6.29631 0.047332 0.073256 0.103352
0.04545 5.06052 2.13047 -0.267371 0.095187 0.019081
7.67638 0.50104 9.83670 -0.065932 -0.003031 -0.016768
0.20529 9.96062 3.23517 0.022871 0.019190 -0.031403
0.27281 3.72520 0.68587 0.078423 0.007213 -0.077684
8.95832 9.16212 8.45491 0.083710 -0.030163 -0.071808
6.71536 0.17823 4.94317 0.048493 0.302613 -0.065856
8.76780 5.01714 1.08548 -0.025151 -0.086785 -0.142387
5.26356 4.07047 7.46829 0.024948 0.044004 0.492419
6.25634 3.94262 5.77672 0.608139 -0.002834 -0.231575
-----------------------------------------------------------------------------------
total drift: -0.043966 -0.031701 0.020283
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -626.4866975261 eV
energy without entropy= -626.4264704108 energy(sigma->0) = -626.46662182
d Force = 0.1055921E-01[-0.233E-02, 0.234E-01] d Energy = 0.1080906E-01-0.250E-03
d Force =-0.3599717E+01[-0.371E+01,-0.349E+01] d Ewald =-0.3598883E+01-0.834E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) : 0.1571922E+00 (-0.1365794E+02)
number of electron 379.0000001 magnetization
augmentation part 18.6645389 magnetization
free energy = -0.626329509132E+03 energy without entropy= -0.626292746517E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 2) ---------------------------------------
eigenvalue-minimisations : 4389
total energy-change (2. order) :-0.3052774E+00 (-0.3938770E+00)
number of electron 379.0000001 magnetization
augmentation part 18.6974908 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8314
0.8314
free energy = -0.626634786532E+03 energy without entropy= -0.626575838593E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 3) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.4012872E-01 (-0.8929071E-02)
number of electron 379.0000002 magnetization
augmentation part 18.6789577 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0207
1.0207 1.0207
free energy = -0.626594657811E+03 energy without entropy= -0.626562885031E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 4) ---------------------------------------
eigenvalue-minimisations : 4317
total energy-change (2. order) : 0.1665661E-01 (-0.6312460E-02)
number of electron 379.0000001 magnetization
augmentation part 18.6714244 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0233
1.6420 1.0163 0.4116
free energy = -0.626578001201E+03 energy without entropy= -0.626516940134E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 5) ---------------------------------------
eigenvalue-minimisations : 4443
total energy-change (2. order) : 0.8776225E-02 (-0.1966602E-02)
number of electron 379.0000002 magnetization
augmentation part 18.6665172 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1156
1.9490 1.0713 1.0713 0.3707
free energy = -0.626569224976E+03 energy without entropy= -0.626528600130E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 6) ---------------------------------------
eigenvalue-minimisations : 4974
total energy-change (2. order) : 0.6646682E-03 (-0.9140445E-03)
number of electron 379.0000001 magnetization
augmentation part 18.6689409 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1104
2.2702 1.0596 1.0596 0.8012 0.3614
free energy = -0.626568560308E+03 energy without entropy= -0.626518949347E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 7) ---------------------------------------
eigenvalue-minimisations : 4335
total energy-change (2. order) :-0.5889124E-04 (-0.1914849E-03)
number of electron 379.0000001 magnetization
augmentation part 18.6683924 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1563
2.2529 1.1147 1.1147 1.0462 1.0462 0.3633
free energy = -0.626568619199E+03 energy without entropy= -0.626521044118E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 8) ---------------------------------------
eigenvalue-minimisations : 4461
total energy-change (2. order) : 0.4486582E-04 (-0.3366714E-04)
number of electron 379.0000001 magnetization
augmentation part 18.6690055 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2458
2.5757 1.6037 1.3501 0.3628 0.9832 0.9832 0.8621
free energy = -0.626568574333E+03 energy without entropy= -0.626520576389E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 9) ---------------------------------------
eigenvalue-minimisations : 4479
total energy-change (2. order) : 0.1997303E-04 (-0.1041522E-04)
number of electron 379.0000001 magnetization
augmentation part 18.6687548 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2581
2.6536 1.9265 0.3629 0.9874 0.9874 1.2257 0.9607 0.9607
free energy = -0.626568554360E+03 energy without entropy= -0.626521367768E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 10) ---------------------------------------
eigenvalue-minimisations : 4533
total energy-change (2. order) : 0.3836125E-05 (-0.6993507E-05)
number of electron 379.0000001 magnetization
augmentation part 18.6687548 magnetization
free energy = -0.626568550524E+03 energy without entropy= -0.626521354796E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7089 0.6991 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.7789 2 -84.8038 3 -86.7177 4 -86.0410 5 -86.4407
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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 -3988.67574 -4415.62170 -3456.10178 176.52252 -208.78939 32.62961
Hartree 2689.43981 2410.96381 3041.66126 -165.93309 -107.92918 25.35736
E(xc) -1640.33494 -1640.49629 -1640.66958 0.42257 -0.26112 0.00969
Local -3937.06619 -3231.05126 -4814.51746 22.22977 311.60175 -55.91425
n-local -101.98747 -107.24566 -98.54340 15.76293 -4.16979 -1.22438
augment 89.63388 90.76616 86.88873 -3.55621 -0.32535 -0.23956
Kinetic 6405.34615 6423.15087 6399.67740 -59.74173 11.72055 -3.59977
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.2668341 7.8435987 -4.2271560 -14.2932442 1.8474667 -2.9812991
in kB -9.5736525 11.9824279 -6.4576980 -21.8353557 2.8223189 -4.5544403
external PRESSURE = -1.3496408 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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0.317E+01 -.437E+02 0.168E+02 -.545E+01 0.485E+02 -.185E+02 0.245E+01 -.474E+01 0.171E+01 0.411E-03 0.460E-03 -.651E-03
0.274E+02 0.329E+02 0.294E+02 -.301E+02 -.359E+02 -.328E+02 0.270E+01 0.302E+01 0.344E+01 -.627E-03 -.187E-03 0.318E-03
0.206E+02 -.212E+02 -.337E+02 -.215E+02 0.214E+02 0.383E+02 0.984E+00 -.146E+00 -.472E+01 0.111E-02 -.134E-06 -.322E-03
-.251E+02 -.575E+01 0.313E+02 0.288E+02 0.552E+01 -.341E+02 -.378E+01 0.323E+00 0.305E+01 0.432E-03 0.310E-03 -.429E-03
-----------------------------------------------------------------------------------------------
0.754E+02 -.103E+03 -.281E+02 -.380E-12 0.382E-13 0.121E-12 -.753E+02 0.103E+03 0.281E+02 -.990E-02 0.146E-01 0.697E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.16285 6.64753 8.53523 -0.130946 -0.257728 -0.088858
7.98790 5.43832 8.24779 -0.218499 -0.079343 -0.081076
3.72402 4.68090 0.25144 0.047247 0.223447 -0.062457
2.13479 8.24543 2.72674 0.085948 0.078089 -0.025002
6.96590 8.43240 0.28208 -0.212370 -0.185469 -0.115694
6.20326 5.63430 6.79916 0.277453 0.123820 -0.280040
2.20529 1.21345 5.05837 0.061507 0.547033 -0.162512
5.24553 4.45584 2.90306 0.430502 0.032144 -0.053775
5.47641 1.08820 9.44657 -0.324819 -0.272572 -0.118950
0.25558 4.92855 5.43443 0.718391 -0.186513 -0.359521
4.40626 0.03986 6.91696 -0.393261 -0.657287 0.342793
2.20421 2.49491 9.86447 -0.016882 -0.022304 -0.298611
10.10372 1.12610 8.94985 0.006323 0.149934 -0.071012
8.58938 8.92308 4.21303 0.057257 0.144564 0.167394
6.11995 1.66569 2.12491 -0.229646 -0.070257 0.021617
9.94625 7.10958 0.75413 0.170470 -0.141120 -0.022266
8.84279 3.43301 7.32979 -0.016533 0.370404 -0.100791
6.14687 2.46767 6.96662 -0.751848 -0.157186 -0.316177
1.60808 2.18016 2.48043 -0.422127 -0.343527 -0.411042
5.86691 8.21658 5.39065 -0.309112 0.554782 -0.026256
0.27920 9.51522 6.51573 -0.043989 -0.172698 0.137995
5.04680 8.92518 2.56328 -0.359348 -0.175689 0.309610
0.28024 6.92711 7.82736 -0.074585 0.094408 -0.280750
8.24460 5.95755 3.29591 -0.344300 -0.065799 -0.168692
9.34689 1.35854 1.85810 -0.005584 -0.081319 -0.068963
6.27132 7.45830 9.31996 0.052374 0.165633 0.207714
5.00139 4.68367 1.27666 -0.459458 0.065506 0.197402
2.04056 0.87410 3.44697 0.032400 -0.066648 0.029941
2.41331 1.69623 1.10935 0.050241 -0.044742 0.101249
3.59455 3.31686 9.45440 0.048816 -0.084712 0.009314
6.03024 8.09778 1.58498 0.251336 -0.025973 -0.107085
6.33066 6.69045 5.54099 0.080725 -0.707105 0.336039
4.23232 0.41492 8.52279 0.193124 0.061771 0.078511
5.16467 1.65788 0.77614 0.097551 0.059870 -0.102332
8.15665 7.58197 3.40342 -0.072653 -0.000103 0.061543
6.06944 2.35855 8.58645 -0.072996 0.072862 0.295327
5.40658 1.16967 6.32670 0.571454 0.524744 -0.070125
0.51681 6.66668 9.44728 0.079379 -0.026590 0.313176
1.56363 1.44756 8.78427 -0.095680 0.021468 0.061529
1.46371 4.71283 4.33524 -0.028115 0.239453 0.301690
3.72556 4.61992 3.65605 2.638855 1.249759 -1.233801
8.80914 6.88724 7.71521 -0.038284 -0.102019 -0.139369
1.05004 7.92009 1.50211 -0.197926 -0.196214 -0.097131
7.71494 2.43358 6.57552 0.549204 0.039258 -0.251964
9.35342 2.56084 8.63305 0.120706 -0.120090 -0.040483
6.68690 5.30303 3.13480 -0.089986 0.102917 0.363071
4.91854 8.23280 4.05011 0.021563 0.139992 -0.002320
5.01628 8.63424 6.80137 -0.134403 0.252262 -0.172027
9.81025 8.59589 5.28133 0.046619 0.082560 -0.080298
3.52260 8.84175 1.95597 -0.003650 0.029890 -0.028102
5.79053 0.20429 2.79555 0.082306 0.205317 0.029974
0.81230 5.79071 6.72614 0.056148 0.288199 0.270638
10.01035 3.50510 6.14179 -0.249221 -0.281410 0.169210
9.08285 5.46671 4.64278 -0.095200 -0.128308 -0.087203
2.75255 2.77563 5.00560 0.315564 0.359239 -0.306652
9.81566 0.72693 0.37281 -0.041524 0.068758 0.004666
3.82957 6.11177 9.44317 0.307620 0.224081 -0.143634
8.65186 8.20516 0.47479 0.030287 0.003753 0.114926
3.18564 10.15345 5.74538 0.249505 -0.159966 0.074943
1.22360 8.33191 7.37797 -0.007536 0.000016 -0.043841
5.61587 2.83234 3.25958 -0.052637 -0.355420 0.107722
7.75313 2.02015 1.62599 0.137865 0.008323 0.051407
0.79391 0.90335 5.93570 0.031483 -0.250820 -0.022619
2.15527 4.70374 0.94033 -0.137938 -0.318323 -0.027598
6.82194 10.03564 9.56274 -0.081024 0.009050 0.016784
5.29732 4.04697 6.34485 0.158797 -0.289781 -0.072895
9.32147 0.15212 3.23939 0.020098 -0.005313 -0.028423
1.17336 3.97364 0.10854 0.044659 0.048553 0.026506
9.31575 10.02216 7.87211 0.057121 0.045901 0.083910
7.19637 9.43234 5.27770 -0.092609 0.124217 0.007868
9.32455 5.64682 1.79309 -0.133506 -0.072986 -0.391500
2.66869 3.97544 4.14947 -2.209803 -1.365909 2.130907
2.91379 6.33095 9.03673 -0.049361 -0.025655 0.022040
9.06057 9.14652 0.39050 0.135183 0.093626 -0.013112
3.16637 9.26899 5.22126 -0.016797 0.160711 -0.009445
2.00047 7.97170 6.81863 0.112253 -0.001838 -0.068324
5.01528 2.48961 4.01086 -0.125399 -0.203629 0.029853
7.73493 2.70057 0.85757 -0.051172 0.070318 -0.069698
0.10177 1.64420 5.99441 -0.145475 0.201908 -0.048696
1.84359 5.57628 1.35230 -0.131418 0.118439 0.211608
6.99631 9.70552 8.52608 -0.034139 -0.010781 0.134280
9.36070 0.89422 4.06877 0.010376 -0.060643 0.011381
0.84456 4.52888 9.38271 -0.036123 -0.023241 0.011038
8.44791 0.41228 7.49510 0.024292 0.020273 -0.019391
7.56640 9.58290 6.29940 -0.021646 0.018403 -0.178306
0.03418 5.06374 2.13237 -0.134328 -0.022880 0.128789
7.67194 0.50146 9.83612 0.104942 0.089905 0.012416
0.20807 9.96099 3.23313 0.038409 0.026037 -0.045717
0.27487 3.72415 0.68386 -0.040892 -0.013140 -0.020803
8.96266 9.16176 8.45103 0.087806 0.029211 -0.104268
6.71952 0.19412 4.93934 0.170802 0.043146 -0.006594
8.76772 5.01233 1.07901 0.027450 0.017722 -0.017001
5.26514 4.06699 7.47802 0.134423 0.030372 -0.108405
6.27135 3.94643 5.77408 -0.092089 0.100997 0.284827
-----------------------------------------------------------------------------------
total drift: 0.026268 -0.036557 0.047670
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -626.5685505240 eV
energy without entropy= -626.5213547964 energy(sigma->0) = -626.55281861
d Force = 0.5457386E-01[-0.426E+00, 0.535E+00] d Energy = 0.8185300E-01-0.273E-01
d Force =-0.1941203E+02[-0.217E+02,-0.171E+02] d Ewald =-0.1942819E+02 0.162E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.081853 1 .order -0.054574 -0.534802 0.425654
(g-gl).g = 0.573E+00 g.g = 0.674E+00 gl.gl = 0.931E+00
g(Force) = 0.674E+00 g(Stress)= 0.000E+00 ortho =-0.183E-01
gamma = 0.61485
trial = 0.80743
opt step = 0.48268 (harmonic = 0.44959) maximal distance =0.03810147
next E = -626.652376 (d E = -0.16568)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.4746475E-01 (-0.2211627E+01)
number of electron 379.0000042 magnetization
augmentation part 18.6714663 magnetization
free energy = -0.626616019110E+03 energy without entropy= -0.626548067627E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 2) ---------------------------------------
eigenvalue-minimisations : 4326
total energy-change (2. order) :-0.7463557E-01 (-0.6715372E-01)
number of electron 379.0000042 magnetization
augmentation part 18.6615129 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7025
0.7025
free energy = -0.626690654681E+03 energy without entropy= -0.626655436248E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 3) ---------------------------------------
eigenvalue-minimisations : 4407
total energy-change (2. order) : 0.3183822E-01 (-0.2765592E-02)
number of electron 379.0000042 magnetization
augmentation part 18.6630258 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8544
0.8544 0.8544
free energy = -0.626658816459E+03 energy without entropy= -0.626614122101E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 4) ---------------------------------------
eigenvalue-minimisations : 4452
total energy-change (2. order) : 0.2895864E-02 (-0.2315614E-02)
number of electron 379.0000041 magnetization
augmentation part 18.6672101 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8689
1.1336 0.7365 0.7365
free energy = -0.626655920595E+03 energy without entropy= -0.626591636264E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 5) ---------------------------------------
eigenvalue-minimisations : 4614
total energy-change (2. order) : 0.9742538E-03 (-0.7348386E-03)
number of electron 379.0000042 magnetization
augmentation part 18.6625902 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9619
1.7815 0.9757 0.5452 0.5452
free energy = -0.626654946341E+03 energy without entropy= -0.626613669833E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 6) ---------------------------------------
eigenvalue-minimisations : 4461
total energy-change (2. order) : 0.2446079E-02 (-0.2326075E-03)
number of electron 379.0000042 magnetization
augmentation part 18.6647405 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0553
2.2820 0.9536 0.9536 0.5437 0.5437
free energy = -0.626652500262E+03 energy without entropy= -0.626595861154E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 7) ---------------------------------------
eigenvalue-minimisations : 4389
total energy-change (2. order) : 0.1728681E-03 (-0.1074611E-03)
number of electron 379.0000042 magnetization
augmentation part 18.6643880 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0467
2.2460 1.0736 1.0736 0.8307 0.5283 0.5283
free energy = -0.626652327394E+03 energy without entropy= -0.626599228982E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 8) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) :-0.1540564E-04 (-0.1334802E-04)
number of electron 379.0000042 magnetization
augmentation part 18.6646479 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1538
2.3580 1.4450 1.4450 0.8773 0.8773 0.5370 0.5370
free energy = -0.626652342799E+03 energy without entropy= -0.626598341151E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 9) ---------------------------------------
eigenvalue-minimisations : 4110
total energy-change (2. order) : 0.7297785E-05 (-0.6215525E-05)
number of electron 379.0000042 magnetization
augmentation part 18.6646479 magnetization
free energy = -0.626652335502E+03 energy without entropy= -0.626600390167E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7089 0.6991 0.7672 0.5201
(the norm of the test charge is 1.0000)
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6 -85.9852 7 -86.2688 8 -87.2389 9 -86.6140 10 -86.9448
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16 -86.5468 17 -86.3448 18 -86.8925 19 -85.9225 20 -86.5889
21 -85.8765 22 -86.9717 23 -86.6337 24 -86.7728 25 -86.2381
26 -73.1078 27 -73.0166 28 -72.4873 29 -72.3840 30 -72.7066
31 -72.7158 32 -72.9741 33 -72.9543 34 -72.6283 35 -72.4936
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51 -72.9324 52 -72.6845 53 -72.6471 54 -72.7227 55 -72.5450
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86 -34.1935 87 -34.4744 88 -34.2819 89 -34.1410 90 -34.2413
91 -34.1570 92 -34.1186 93 -36.3685 94 -36.3002
E-fermi : 3.8898 XC(G=0): -9.0609 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 -4020.75123 -4393.97919 -3454.02969 176.78245 -196.85811 41.63373
Hartree 2676.60840 2421.52763 3036.68411 -162.18444 -104.87016 28.86747
E(xc) -1640.28641 -1640.40127 -1640.60903 0.41295 -0.28099 0.03987
Local -3895.38016 -3262.12284 -4810.58520 16.97118 297.25738 -67.52275
n-local -102.46660 -107.03916 -98.20306 15.93062 -3.40021 -1.43437
augment 89.68983 90.65375 86.81329 -3.53184 -0.40816 -0.24928
Kinetic 6407.18802 6421.11797 6398.89468 -59.35955 11.00637 -4.10168
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.0204934 7.1345569 -3.6572419 -14.9786204 2.4461127 -2.7670267
in kB -12.2526646 10.8992462 -5.5870576 -22.8823842 3.7368521 -4.2271028
external PRESSURE = -2.3134920 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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-----------------------------------------------------------------------------------------------
0.700E+02 -.103E+03 -.314E+02 0.355E-14 0.117E-12 -.355E-12 -.700E+02 0.103E+03 0.315E+02 0.127E-02 0.118E+00 -.658E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.16077 6.64328 8.53828 0.011831 -0.183136 -0.171458
7.99551 5.43602 8.25570 -0.280747 0.002830 -0.156908
3.72836 4.67994 0.25315 -0.073397 0.155721 -0.084126
2.13609 8.24552 2.72684 0.018878 0.048721 -0.034379
6.96232 8.43313 0.27740 -0.108494 -0.162272 -0.008667
6.20756 5.63265 6.79775 0.258204 0.072418 0.047296
2.20690 1.21991 5.05798 0.004938 0.041061 -0.020337
5.25629 4.46306 2.89801 0.049722 -0.031917 0.109345
5.47411 1.08552 9.44723 -0.159419 -0.079766 -0.131487
0.25970 4.92916 5.43106 0.253395 -0.085333 -0.135216
4.40016 0.03475 6.91667 -0.000285 -0.293640 0.216911
2.20313 2.49415 9.86304 0.033031 -0.003952 -0.148068
10.10379 1.12460 8.94883 -0.003720 0.129752 -0.011481
8.58828 8.92572 4.21589 0.063234 0.071255 0.030198
6.11757 1.66754 2.12794 -0.074295 -0.104746 -0.108452
9.94758 7.11221 0.75388 0.054536 -0.141757 -0.013075
8.84799 3.43859 7.33173 -0.231750 0.068995 -0.007675
6.13717 2.47498 6.96595 -0.100053 -0.294186 -0.103347
1.61125 2.17880 2.48468 -0.389662 -0.304645 -0.334052
5.86621 8.21662 5.39022 -0.178023 0.289154 0.050592
0.27557 9.51379 6.51575 0.012169 -0.145429 0.118002
5.04510 8.92210 2.56490 -0.139258 -0.082355 0.189755
0.28105 6.92543 7.82288 -0.181516 0.207830 0.054470
8.24543 5.95808 3.29812 -0.155685 0.039409 -0.309061
9.34806 1.35724 1.85706 -0.034793 -0.045394 -0.011876
6.27182 7.45958 9.31739 -0.041429 0.038203 0.102348
5.01000 4.67906 1.26939 -0.423874 0.098832 0.175025
2.03712 0.86634 3.45482 0.044803 0.035651 -0.143138
2.41088 1.69653 1.11329 0.081892 -0.026888 -0.041427
3.59282 3.31721 9.45243 0.059118 -0.093084 0.021652
6.03124 8.09642 1.58157 0.126486 0.023883 0.007654
6.32471 6.67972 5.54600 0.054896 -0.268365 0.085824
4.23579 0.41766 8.51888 0.100771 0.015617 0.102428
5.16748 1.65857 0.77696 0.040137 0.028124 -0.151416
8.15815 7.58514 3.40088 -0.087795 -0.022276 0.096491
6.06931 2.36600 8.59338 -0.121333 -0.019985 0.124496
5.40343 1.18297 6.32020 0.214822 0.084580 0.035466
0.51374 6.66740 9.45119 0.107509 -0.028488 0.059428
1.56321 1.44882 8.78387 -0.088817 -0.034171 0.023510
1.44864 4.71292 4.33406 0.314073 0.094915 0.114362
3.73927 4.64912 3.66503 1.491203 0.416890 -0.754068
8.80710 6.88551 7.71668 0.000904 -0.097962 -0.127108
1.04926 7.92110 1.50087 -0.114747 -0.136747 -0.032535
7.72064 2.43372 6.57010 0.187224 0.166545 -0.059631
9.35262 2.55600 8.63631 0.074967 0.035649 -0.144622
6.70017 5.29948 3.12269 -0.159552 0.124573 0.401298
4.92153 8.22980 4.05042 -0.003918 0.126070 -0.004206
5.02187 8.63518 6.80289 -0.165173 0.231125 -0.171749
9.80916 8.59305 5.28029 0.077546 0.098287 -0.015503
3.52401 8.84211 1.95741 -0.050544 0.025987 -0.054173
5.79170 0.20513 2.79373 0.010036 0.046913 0.078417
0.80583 5.79145 6.73276 0.148505 0.093541 0.042174
10.00414 3.50898 6.14386 -0.051223 -0.222324 0.048236
9.07183 5.47129 4.65204 0.076476 -0.191919 -0.009770
2.74430 2.77527 5.00406 0.404769 0.452670 -0.161212
9.81485 0.72818 0.37303 -0.001010 0.035987 -0.046735
3.83052 6.10969 9.44197 0.193644 0.226627 -0.106235
8.64758 8.20479 0.47254 0.122619 0.002161 0.121730
3.18572 10.14712 5.74607 0.140231 -0.003523 0.005106
1.22162 8.33196 7.37971 0.017705 -0.001452 -0.073659
5.61533 2.83535 3.25385 -0.010355 -0.269307 0.121939
7.75481 2.01954 1.62629 0.089218 0.045115 0.024137
0.79565 0.90069 5.93259 -0.089193 -0.141656 0.055407
2.15657 4.70295 0.93936 -0.122998 -0.176418 0.039185
6.82200 10.03477 9.56089 -0.064629 0.099929 0.027255
5.31296 4.04812 6.35322 -0.246420 -0.178730 -0.216207
9.32032 0.15221 3.23958 0.029130 -0.014580 -0.022758
1.17514 3.97246 0.10948 -0.019125 0.071212 0.023509
9.31433 10.02096 7.87344 0.050379 0.059490 0.027658
7.19635 9.43085 5.28034 -0.104710 0.018182 -0.048976
9.32958 5.64854 1.78807 -0.122101 -0.073449 -0.142966
2.64364 3.94981 4.13923 -0.957635 -0.379871 1.310473
2.91426 6.33329 9.03533 -0.003269 -0.056679 0.057827
9.05936 9.14573 0.39081 0.106342 0.076109 -0.012596
3.17014 9.26181 5.22422 -0.053863 0.170069 -0.043610
1.99865 7.97110 6.82029 0.106627 0.013600 -0.068574
5.02226 2.49315 4.00771 -0.183828 -0.201606 0.108008
7.73605 2.70099 0.85669 -0.052092 0.022133 -0.021816
0.10186 1.64380 5.99575 -0.069032 0.111508 -0.054040
1.84449 5.58104 1.34781 -0.086488 -0.010695 0.156108
6.99716 9.70582 8.52493 -0.033968 -0.012916 0.109412
9.35978 0.89428 4.06823 0.015493 -0.040501 0.018953
0.84671 4.52986 9.38407 -0.038875 -0.038147 0.014927
8.44676 0.41178 7.49501 0.038942 0.024099 -0.006278
7.56591 9.58165 6.29816 0.005765 0.039906 -0.066839
0.03871 5.06245 2.13160 -0.188557 0.024691 0.084600
7.67373 0.50129 9.83635 0.035971 0.051675 0.000214
0.20695 9.96084 3.23395 0.032362 0.022695 -0.039940
0.27404 3.72457 0.68467 0.007074 -0.004862 -0.044281
8.96092 9.16191 8.45259 0.086450 0.004773 -0.091614
6.71785 0.18773 4.94088 0.122409 0.146552 -0.029739
8.76775 5.01427 1.08161 0.007535 -0.024056 -0.068836
5.26451 4.06839 7.47411 0.102337 0.034861 0.124597
6.26531 3.94490 5.77514 0.181342 0.062612 0.099501
-----------------------------------------------------------------------------------
total drift: -0.019732 -0.010374 0.056086
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -626.6523355017 eV
energy without entropy= -626.6003901667 energy(sigma->0) = -626.63502039
d Force = 0.8510112E-01[-0.998E-03, 0.171E+00] d Energy = 0.8378498E-01 0.132E-02
d Force = 0.8359116E+01[ 0.800E+01, 0.872E+01] d Ewald = 0.8360850E+01-0.173E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.6634567E-01 (-0.6135223E+01)
number of electron 378.9999939 magnetization
augmentation part 18.6613671 magnetization
free energy = -0.626718688468E+03 energy without entropy= -0.626687158171E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 2) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) :-0.1144889E+00 (-0.1634130E+00)
number of electron 378.9999940 magnetization
augmentation part 18.6800686 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8519
0.8519
free energy = -0.626833177337E+03 energy without entropy= -0.626770071204E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 3) ---------------------------------------
eigenvalue-minimisations : 4461
total energy-change (2. order) : 0.1170907E-01 (-0.5973115E-02)
number of electron 378.9999940 magnetization
augmentation part 18.6697581 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7763
0.8513 0.7013
free energy = -0.626821468269E+03 energy without entropy= -0.626790817773E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 4) ---------------------------------------
eigenvalue-minimisations : 4371
total energy-change (2. order) : 0.1552978E-01 (-0.2025153E-02)
number of electron 378.9999940 magnetization
augmentation part 18.6660309 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0738
1.7449 0.9750 0.5015
free energy = -0.626805938493E+03 energy without entropy= -0.626763217137E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 5) ---------------------------------------
eigenvalue-minimisations : 4452
total energy-change (2. order) : 0.2615707E-02 (-0.1524043E-02)
number of electron 378.9999940 magnetization
augmentation part 18.6672415 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0727
2.0325 0.6233 0.6233 1.0117
free energy = -0.626803322786E+03 energy without entropy= -0.626749319349E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 6) ---------------------------------------
eigenvalue-minimisations : 4551
total energy-change (2. order) : 0.7537288E-03 (-0.4507131E-03)
number of electron 378.9999940 magnetization
augmentation part 18.6653898 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1213
2.1817 1.1297 1.1297 0.5828 0.5828
free energy = -0.626802569057E+03 energy without entropy= -0.626759885292E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 7) ---------------------------------------
eigenvalue-minimisations : 4533
total energy-change (2. order) : 0.1591593E-03 (-0.1167915E-03)
number of electron 378.9999940 magnetization
augmentation part 18.6659890 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1381
2.3983 1.2735 1.2735 0.7118 0.5857 0.5857
free energy = -0.626802409898E+03 energy without entropy= -0.626755405557E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 8) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) : 0.1972251E-04 (-0.2698427E-04)
number of electron 378.9999940 magnetization
augmentation part 18.6659503 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2019
2.4791 1.3727 1.3727 1.0199 1.0199 0.5743 0.5743
free energy = -0.626802390175E+03 energy without entropy= -0.626757464916E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 9) ---------------------------------------
eigenvalue-minimisations : 4479
total energy-change (2. order) : 0.2717668E-04 (-0.1036934E-04)
number of electron 378.9999940 magnetization
augmentation part 18.6663038 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2377
2.8137 1.5556 1.5556 1.0024 1.0024 0.8346 0.5687 0.5687
free energy = -0.626802362999E+03 energy without entropy= -0.626755501864E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 10) ---------------------------------------
eigenvalue-minimisations : 4443
total energy-change (2. order) : 0.1372725E-04 (-0.4987628E-05)
number of electron 378.9999940 magnetization
augmentation part 18.6660957 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2176
2.6801 1.8777 1.0460 1.0460 1.1717 1.1717 0.5692 0.5692 0.8272
free energy = -0.626802349271E+03 energy without entropy= -0.626756483230E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 11) ---------------------------------------
eigenvalue-minimisations : 2427
total energy-change (2. order) : 0.4808244E-06 (-0.9941592E-06)
number of electron 378.9999940 magnetization
augmentation part 18.6660957 magnetization
free energy = -0.626802348791E+03 energy without entropy= -0.626756676751E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7089 0.6991 0.7672 0.5201
(the norm of the test charge is 1.0000)
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6 -85.9155 7 -86.4612 8 -86.9384 9 -86.5625 10 -87.0209
11 -87.0996 12 -86.3157 13 -86.5746 14 -85.8897 15 -86.6090
16 -86.5573 17 -86.3306 18 -86.8766 19 -85.9688 20 -86.6123
21 -85.8856 22 -86.9667 23 -86.6502 24 -86.7819 25 -86.2709
26 -73.0601 27 -72.8300 28 -72.5918 29 -72.4090 30 -72.6994
31 -72.6870 32 -72.8719 33 -73.0130 34 -72.5950 35 -72.5056
36 -72.7367 37 -73.0848 38 -72.5639 39 -72.7221 40 -72.8082
41 -72.5564 42 -72.1121 43 -72.7018 44 -72.8032 45 -72.5954
46 -72.5435 47 -72.9310 48 -73.3327 49 -72.1867 50 -72.6172
51 -72.8909 52 -72.6227 53 -72.6244 54 -72.6896 55 -72.7277
56 -72.9394 57 -65.5703 58 -64.8536 59 -65.1422 60 -64.7936
61 -64.7216 62 -65.2201 63 -64.6424 64 -65.3721 65 -50.0589
66 -50.5437 67 -50.1529 68 -50.8360 69 -49.9799 70 -49.8364
71 -50.2271 72 -30.8895 73 -36.3555 74 -35.7036 75 -36.1531
76 -35.7873 77 -35.6188 78 -36.0410 79 -35.5741 80 -35.8562
81 -34.5455 82 -34.4548 83 -33.8703 84 -34.4523 85 -34.3383
86 -34.2843 87 -34.4462 88 -34.3349 89 -34.1807 90 -34.2530
91 -34.1370 92 -34.1762 93 -36.0426 94 -35.9945
E-fermi : 3.9392 XC(G=0): -9.0612 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
1 -18.3181 2.00000
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3 -17.9171 2.00000
4 -17.7396 2.00000
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6 -17.5482 2.00000
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31 -15.8436 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
18.812 26.248 0.013 0.012 -0.004 0.024 0.024 -0.007
26.248 36.629 0.018 0.017 -0.005 0.033 0.033 -0.010
0.013 0.018 4.235 -0.002 -0.001 7.894 -0.004 -0.001
0.012 0.017 -0.002 4.228 0.002 -0.004 7.882 0.004
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0.024 0.033 7.894 -0.004 -0.001 14.727 -0.007 -0.003
0.024 0.033 -0.004 7.882 0.004 -0.007 14.704 0.007
-0.007 -0.010 -0.001 0.004 7.892 -0.003 0.007 14.723
total augmentation occupancy for first ion, spin component: 1
9.191 -4.532 0.629 2.651 0.863 -0.268 -0.954 -0.369
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0.629 -0.554 2.998 1.030 1.934 -0.878 -0.321 -0.693
2.651 -1.897 1.030 4.298 -0.321 -0.330 -1.155 0.038
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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 -3987.39017 -4422.71623 -3453.92588 161.99267 -198.73814 46.98162
Hartree 2686.46920 2410.44972 3041.96824 -162.57235 -104.23343 32.10065
E(xc) -1640.32052 -1640.31169 -1640.60136 0.38493 -0.28403 0.05718
Local -3936.63035 -3223.25101 -4817.53526 30.76833 298.53184 -74.58973
n-local -99.99229 -108.36861 -97.85299 15.76771 -3.58020 -1.61670
augment 89.60025 90.88595 86.96065 -3.47448 -0.36965 -0.30046
Kinetic 6403.44282 6422.27515 6399.86562 -58.76644 11.45737 -4.98370
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.4433852 6.3409511 -3.7433074 -15.8996373 2.7837621 -2.3511318
in kB -11.3710339 9.6868787 -5.7185373 -24.2893937 4.2526690 -3.5917527
external PRESSURE = -2.4675642 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
-----------------------------------------------------------------------------------------------
0.659E+02 0.411E+02 0.681E+02 -.642E+02 -.452E+02 -.710E+02 -.157E+01 0.407E+01 0.301E+01 -.783E-02 0.434E-02 -.153E-02
0.468E+02 0.674E+02 -.762E+02 -.509E+02 -.715E+02 0.791E+02 0.404E+01 0.402E+01 -.284E+01 0.435E-02 0.146E-02 -.292E-02
-.216E+02 -.753E+02 0.257E+02 0.162E+02 0.766E+02 -.243E+02 0.558E+01 -.120E+01 -.133E+01 -.798E-02 -.227E-02 0.220E-02
0.184E+02 0.572E+02 -.971E+02 -.191E+02 -.597E+02 0.106E+03 0.644E+00 0.257E+01 -.915E+01 -.215E-02 0.244E-02 0.149E-02
-.201E+02 0.468E-01 0.398E+01 0.201E+02 0.390E+01 -.624E+01 0.134E+00 -.387E+01 0.216E+01 0.123E-02 0.544E-02 0.187E-02
0.366E+02 0.406E+02 -.611E+02 -.320E+02 -.396E+02 0.658E+02 -.455E+01 -.117E+01 -.506E+01 -.733E-02 0.219E-02 -.502E-02
-.138E+01 -.178E+01 -.311E+02 -.235E+01 -.240E+01 0.314E+02 0.373E+01 0.463E+01 -.434E+00 -.226E-02 0.308E-02 -.467E-02
-.250E+02 -.408E+02 -.304E+02 0.239E+02 0.320E+02 0.290E+02 0.183E+01 0.857E+01 0.109E+01 -.542E-02 -.278E-02 0.201E-02
0.242E+01 0.469E+02 -.153E+02 0.502E+01 -.493E+02 0.162E+02 -.748E+01 0.220E+01 -.678E+00 -.283E-02 -.222E-02 0.198E-04
-.277E+02 -.259E+02 0.254E+02 0.275E+02 0.230E+02 -.243E+02 0.311E+00 0.280E+01 -.912E+00 0.763E-02 -.235E-02 -.525E-02
0.716E+02 0.335E+02 -.207E+02 -.717E+02 -.326E+02 0.163E+02 -.161E+00 -.864E+00 0.446E+01 -.390E-02 0.214E-03 -.123E-02
0.231E+02 -.157E+02 0.456E+02 -.285E+02 0.202E+02 -.412E+02 0.531E+01 -.440E+01 -.448E+01 -.290E-02 -.254E-02 0.476E-02
-.320E+01 0.512E+02 0.175E+02 0.705E+00 -.522E+02 -.203E+02 0.240E+01 0.109E+01 0.272E+01 0.353E-02 -.154E-02 0.172E-02
-.651E+01 -.575E+02 0.302E+02 0.464E+01 0.606E+02 -.273E+02 0.181E+01 -.316E+01 -.273E+01 0.415E-02 0.321E-02 -.552E-03
-.651E+02 -.430E+02 -.337E+02 0.630E+02 0.449E+02 0.350E+02 0.186E+01 -.182E+01 -.116E+01 -.539E-03 -.201E-02 0.121E-02
0.109E+02 0.463E+02 -.285E+02 -.149E+02 -.463E+02 0.307E+02 0.403E+01 -.763E-01 -.223E+01 0.564E-02 0.343E-02 0.322E-02
0.302E+02 -.103E+03 -.347E+02 -.313E+02 0.106E+03 0.353E+02 0.124E+01 -.318E+01 -.665E+00 0.737E-02 -.897E-02 -.349E-02
0.269E+02 -.893E+02 0.458E+02 -.259E+02 0.868E+02 -.439E+02 -.137E+01 0.292E+01 -.195E+01 -.202E-02 -.562E-02 -.221E-02
0.979E+02 -.893E+02 -.294E+02 -.985E+02 0.907E+02 0.299E+02 0.274E+00 -.162E+01 -.915E+00 -.890E-03 0.281E-02 0.347E-02
0.712E+01 0.905E+01 -.217E+02 -.144E+01 -.637E+01 0.198E+02 -.567E+01 -.293E+01 0.178E+01 -.232E-02 0.390E-02 -.777E-03
-.342E+02 -.300E+01 -.122E+02 0.306E+02 0.394E+01 0.164E+02 0.350E+01 -.946E+00 -.408E+01 0.290E-02 0.190E-02 -.159E-02
0.509E+02 0.175E+02 0.171E+02 -.502E+02 -.189E+02 -.175E+02 -.676E+00 0.136E+01 0.246E+00 -.325E-02 0.234E-02 0.157E-02
-.701E+02 -.778E+01 -.587E+01 0.667E+02 0.958E+01 0.469E+01 0.353E+01 -.197E+01 0.904E+00 0.753E-02 0.441E-02 -.194E-02
-.246E+02 0.786E+02 0.567E+02 0.299E+02 -.755E+02 -.608E+02 -.567E+01 -.325E+01 0.435E+01 0.475E-02 0.107E-02 0.523E-03
-.220E+02 -.728E+02 -.778E+02 0.208E+02 0.703E+02 0.809E+02 0.113E+01 0.235E+01 -.324E+01 0.864E-02 0.713E-03 0.272E-02
0.245E+02 0.776E+02 0.294E+02 -.140E+02 -.785E+02 -.337E+02 -.106E+02 0.842E+00 0.424E+01 -.646E-02 0.126E-01 -.103E-03
-.958E+02 -.777E+02 0.605E+02 0.116E+03 0.824E+02 -.693E+02 -.209E+02 -.462E+01 0.880E+01 -.101E-01 -.443E-02 0.398E-02
0.140E+02 0.918E+02 0.449E+02 -.866E+01 -.116E+03 -.578E+02 -.528E+01 0.242E+02 0.132E+02 -.588E-02 0.134E-01 -.156E-02
-.175E+02 0.102E+03 -.353E+02 0.359E+02 -.127E+03 0.396E+02 -.184E+02 0.242E+02 -.432E+01 -.105E-01 0.564E-02 0.122E-01
-.485E+02 -.558E+02 0.158E+03 0.698E+02 0.478E+02 -.180E+03 -.213E+02 0.801E+01 0.226E+02 -.100E-01 -.379E-02 0.309E-02
0.267E+02 0.118E+03 0.249E+02 -.250E+02 -.141E+03 -.199E+02 -.168E+01 0.233E+02 -.490E+01 -.188E-02 0.618E-02 0.313E-02
0.293E+02 0.944E+02 -.130E+02 -.176E+02 -.106E+03 -.793E+01 -.117E+02 0.113E+02 0.211E+02 -.526E-02 0.827E-02 -.625E-02
0.145E+03 0.999E+02 -.624E+02 -.169E+03 -.105E+03 0.763E+02 0.241E+02 0.510E+01 -.140E+02 -.703E-02 -.918E-03 -.151E-02
0.444E+02 -.255E+02 -.223E+02 -.679E+02 0.372E+02 0.278E+02 0.236E+02 -.117E+02 -.562E+01 -.558E-02 -.315E-02 0.319E-02
-.261E+02 -.483E+01 0.576E+02 0.162E+02 0.103E+02 -.715E+02 0.985E+01 -.538E+01 0.140E+02 0.650E-02 0.555E-02 0.118E-02
-.551E+02 -.151E+03 -.583E+02 0.645E+02 0.172E+03 0.743E+02 -.947E+01 -.210E+02 -.160E+02 -.343E-02 -.828E-02 -.602E-03
-.401E+01 -.379E+02 0.110E+03 0.666E+01 0.339E+02 -.135E+03 -.261E+01 0.380E+01 0.250E+02 -.532E-02 -.364E-02 -.274E-02
-.921E+02 0.315E+02 -.204E+02 0.108E+03 -.412E+02 0.259E+02 -.157E+02 0.974E+01 -.532E+01 0.100E-01 0.495E-02 0.291E-02
-.764E+02 0.624E+02 0.903E+02 0.927E+02 -.771E+02 -.114E+03 -.163E+02 0.147E+02 0.235E+02 0.336E-03 -.208E-02 0.175E-02
0.135E+02 -.120E+03 0.606E+02 -.176E+02 0.136E+03 -.788E+02 0.395E+01 -.148E+02 0.185E+02 0.276E-02 -.113E-01 -.830E-02
0.941E+01 -.152E+03 -.485E+02 -.146E+02 0.170E+03 0.499E+02 0.441E+01 -.180E+02 -.863E+00 -.188E-01 -.824E-02 0.103E-02
0.911E+02 -.980E+01 0.480E+01 -.111E+03 0.285E+02 -.147E+02 0.200E+02 -.187E+02 0.984E+01 0.112E-01 0.156E-01 -.695E-02
-.677E+02 -.176E+02 -.129E+02 0.725E+02 0.265E+02 0.636E+01 -.485E+01 -.900E+01 0.658E+01 0.214E-02 0.456E-02 0.280E-02
-.316E+02 0.105E+02 0.129E+03 0.438E+02 -.265E+02 -.149E+03 -.120E+02 0.159E+02 0.198E+02 0.375E-02 -.120E-01 -.511E-02
0.359E+02 -.107E+03 -.804E+02 -.407E+02 0.118E+03 0.980E+02 0.488E+01 -.114E+02 -.175E+02 0.971E-02 -.114E-01 0.293E-02
-.175E+02 0.363E+02 0.211E+02 0.165E+02 -.331E+02 -.207E+02 0.113E+01 -.306E+01 -.150E+00 0.159E-02 -.456E-03 0.124E-02
0.145E+03 0.111E+03 -.242E+02 -.164E+03 -.125E+03 0.266E+02 0.194E+02 0.141E+02 -.220E+01 -.546E-02 0.375E-02 0.144E-02
0.813E+02 0.138E+03 -.909E+02 -.835E+02 -.156E+03 0.109E+03 0.215E+01 0.179E+02 -.183E+02 -.526E-02 0.317E-02 -.171E-02
-.849E+02 0.736E+02 0.408E+02 0.958E+02 -.958E+02 -.426E+02 -.109E+02 0.223E+02 0.173E+01 0.545E-02 0.419E-02 -.323E-02
0.926E+02 0.397E+02 0.105E+03 -.101E+03 -.327E+02 -.128E+03 0.838E+01 -.690E+01 0.236E+02 -.678E-02 0.417E-02 0.249E-02
-.308E+02 -.345E+02 -.651E+02 0.380E+02 0.341E+02 0.826E+02 -.731E+01 0.261E+00 -.175E+02 -.204E-02 0.260E-03 0.108E-02
-.176E+03 0.472E+01 -.139E+02 0.195E+03 -.867E+01 0.177E+02 -.196E+02 0.414E+01 -.368E+01 0.825E-02 0.542E-03 -.594E-02
-.365E+02 0.491E+02 0.433E+02 0.481E+02 -.714E+02 -.498E+02 -.117E+02 0.223E+02 0.645E+01 0.125E-01 -.637E-02 -.849E-02
0.160E+02 0.415E+02 0.190E+02 -.272E+02 -.395E+02 -.997E+01 0.112E+02 -.202E+01 -.933E+01 0.106E-01 0.152E-03 -.578E-02
-.498E+02 -.335E+02 -.120E+03 0.632E+02 0.365E+02 0.137E+03 -.133E+02 -.332E+01 -.169E+02 -.119E-01 -.380E-02 -.123E-01
-.266E+02 0.507E+02 -.605E+02 0.303E+02 -.672E+02 0.643E+02 -.380E+01 0.166E+02 -.372E+01 0.736E-02 0.435E-02 0.899E-02
0.192E+02 -.742E+02 0.436E+02 -.142E+02 0.787E+02 -.332E+02 -.504E+01 -.448E+01 -.104E+02 -.830E-02 0.728E-03 0.490E-03
-.127E+02 0.367E+02 -.937E+01 0.959E+01 -.446E+02 0.106E+02 0.305E+01 0.794E+01 -.116E+01 0.499E-02 0.769E-02 0.317E-02
0.409E+02 0.518E+02 -.398E+01 -.429E+02 -.468E+02 0.800E+01 0.219E+01 -.482E+01 -.391E+01 -.518E-02 0.193E-02 -.189E-02
-.127E+03 0.133E+01 -.530E+02 0.130E+03 0.896E+01 0.696E+02 -.196E+01 -.103E+02 -.165E+02 0.272E-02 0.374E-02 -.158E-02
-.700E+02 -.554E+01 -.632E+02 0.812E+02 0.807E+01 0.641E+02 -.111E+02 -.290E+01 -.868E+00 -.513E-02 -.312E-02 -.602E-03
-.596E+02 -.846E+02 -.465E+02 0.604E+02 0.804E+02 0.549E+02 -.706E+00 0.422E+01 -.837E+01 0.908E-02 -.473E-02 0.328E-02
0.928E+01 -.136E+02 0.228E+01 -.403E+01 0.107E+02 0.126E+01 -.511E+01 0.304E+01 -.370E+01 0.357E-02 0.111E-02 -.460E-02
0.147E+02 -.856E+02 -.885E+02 -.896E+01 0.774E+02 0.991E+02 -.580E+01 0.820E+01 -.105E+02 -.251E-02 -.698E-02 0.743E-02
-.320E+01 0.193E+02 -.124E+01 0.260E+00 -.201E+02 0.397E+01 0.294E+01 0.677E+00 -.264E+01 0.137E-02 0.115E-02 0.226E-03
0.912E+02 -.549E+02 0.223E+02 -.109E+03 0.554E+02 -.325E+02 0.185E+02 -.695E+00 0.104E+02 -.609E-02 -.263E-02 -.292E-02
0.166E+02 -.256E+02 0.192E+02 -.213E+02 0.229E+02 -.227E+02 0.471E+01 0.271E+01 0.354E+01 0.560E-02 0.400E-02 -.154E-02
0.942E+02 -.161E+02 0.316E+02 -.970E+02 0.120E+02 -.359E+02 0.275E+01 0.397E+01 0.422E+01 0.366E-02 -.472E-02 0.631E-02
0.499E+01 0.247E+02 0.232E+00 -.257E+01 -.256E+02 -.139E+01 -.237E+01 0.955E+00 0.121E+01 0.372E-02 0.135E-02 -.636E-03
-.294E+02 -.332E+02 -.676E+01 0.307E+02 0.322E+02 0.460E+01 -.121E+01 0.120E+01 0.218E+01 0.198E-02 0.185E-02 -.799E-03
0.484E+01 0.470E+02 0.135E+02 -.577E+01 -.442E+02 -.125E+02 0.858E+00 -.277E+01 -.130E+01 0.730E-02 -.734E-03 0.508E-02
-.426E+01 -.244E+02 0.103E+02 0.465E+01 0.245E+02 -.976E+01 0.552E+00 0.132E-01 -.337E+00 -.644E-02 -.549E-02 -.388E-02
0.445E+02 -.229E+02 0.341E+02 -.507E+02 0.244E+02 -.367E+02 0.630E+01 -.152E+01 0.255E+01 -.773E-03 0.274E-03 0.177E-04
-.257E+02 -.385E+02 0.337E+00 0.285E+02 0.447E+02 -.875E+00 -.273E+01 -.623E+01 0.537E+00 0.116E-02 0.126E-02 0.462E-03
0.156E+02 0.671E+02 0.299E+02 -.158E+02 -.731E+02 -.336E+02 0.157E+00 0.601E+01 0.363E+01 -.988E-03 0.389E-03 -.205E-03
-.632E+02 0.299E+02 0.308E+02 0.686E+02 -.322E+02 -.345E+02 -.537E+01 0.236E+01 0.373E+01 -.886E-04 0.590E-03 -.432E-03
0.246E+02 0.193E+02 -.473E+02 -.288E+02 -.218E+02 0.525E+02 0.412E+01 0.231E+01 -.528E+01 -.172E-02 -.523E-03 -.269E-03
-.755E+01 -.597E+02 0.393E+02 0.739E+01 0.643E+02 -.445E+02 0.124E+00 -.462E+01 0.520E+01 0.143E-02 -.170E-02 0.113E-02
0.383E+02 -.339E+02 0.819E+01 -.430E+02 0.393E+02 -.787E+01 0.464E+01 -.533E+01 -.353E+00 0.102E-02 -.293E-03 -.959E-03
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0.734E+01 -.417E+02 -.239E+02 -.710E+01 0.450E+02 0.277E+02 -.227E+00 -.339E+01 -.383E+01 0.160E-02 0.178E-03 -.882E-03
0.165E+02 -.196E+02 0.397E+02 -.184E+02 0.225E+02 -.443E+02 0.177E+01 -.285E+01 0.453E+01 0.145E-02 -.792E-03 0.669E-03
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-.247E+02 0.263E+02 -.155E+02 0.289E+02 -.292E+02 0.174E+02 -.427E+01 0.288E+01 -.175E+01 0.181E-02 -.119E-02 0.102E-02
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0.509E+02 0.386E+01 -.268E+02 -.556E+02 -.512E+01 0.296E+02 0.463E+01 0.123E+01 -.282E+01 0.181E-02 -.179E-02 0.188E-02
0.114E+02 0.312E+02 -.173E+02 -.131E+02 -.356E+02 0.201E+02 0.183E+01 0.437E+01 -.287E+01 0.105E-02 0.112E-02 -.879E-04
0.275E+01 -.438E+02 0.168E+02 -.500E+01 0.486E+02 -.185E+02 0.241E+01 -.477E+01 0.171E+01 0.293E-03 -.881E-04 -.602E-07
0.275E+02 0.331E+02 0.295E+02 -.303E+02 -.363E+02 -.331E+02 0.273E+01 0.307E+01 0.349E+01 0.202E-02 -.753E-03 0.197E-02
0.201E+02 -.213E+02 -.331E+02 -.209E+02 0.215E+02 0.374E+02 0.926E+00 -.151E+00 -.457E+01 -.181E-02 -.899E-03 -.459E-03
-.250E+02 -.589E+01 0.305E+02 0.286E+02 0.572E+01 -.331E+02 -.376E+01 0.301E+00 0.296E+01 -.764E-03 -.107E-02 -.957E-03
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0.602E+02 -.106E+03 -.236E+02 -.110E-12 0.132E-12 0.291E-12 -.602E+02 0.106E+03 0.236E+02 -.213E-02 0.211E-01 -.111E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.16318 6.64079 8.52921 0.162932 -0.080461 0.079609
7.97817 5.43833 8.24251 -0.067636 -0.097574 0.033870
3.72157 4.68644 0.24850 0.155216 0.110591 0.114994
2.13552 8.24717 2.72552 -0.015607 0.027339 -0.088857
6.96187 8.42661 0.28157 0.068609 0.089384 -0.097392
6.21269 5.63683 6.80079 0.012211 -0.229522 -0.414153
2.20553 1.21519 5.05763 -0.001587 0.453633 -0.142573
5.24777 4.45500 2.90677 0.744445 -0.169559 -0.257571
5.47060 1.08523 9.44188 -0.049219 -0.124198 0.147783
0.26483 4.92552 5.42945 0.092663 -0.095173 0.200727
4.40600 0.02913 6.92472 -0.264300 0.010334 0.112813
2.20535 2.49473 9.85910 -0.018397 0.055961 -0.126508
10.10359 1.13068 8.94940 -0.091489 0.070937 -0.065560
8.59160 8.92575 4.21423 -0.053344 -0.002672 0.104325
6.11719 1.66201 2.12116 -0.210664 0.115859 0.169109
9.94826 7.10461 0.75365 0.038978 -0.051368 -0.053337
8.83471 3.43571 7.32960 0.144912 0.406872 -0.068703
6.14288 2.45744 6.96289 -0.352961 0.434727 -0.022916
1.59426 2.16919 2.46865 -0.383257 -0.238712 -0.420295
5.86050 8.22693 5.39244 0.004292 -0.241500 -0.083378
0.27949 9.50995 6.51996 -0.107518 -0.011444 0.067519
5.04174 8.92210 2.57014 -0.021839 -0.011230 -0.100197
0.27378 6.93448 7.82912 0.151495 -0.160761 -0.269257
8.23906 5.95898 3.28493 -0.343083 -0.201094 0.163266
9.34570 1.35686 1.85763 -0.063040 -0.102614 -0.136293
6.26986 7.45972 9.32351 -0.161110 -0.054048 -0.071002
4.98657 4.68701 1.28263 -0.237340 0.051032 -0.063441
2.04202 0.87505 3.44217 0.092998 -0.000430 0.289254
2.41614 1.69528 1.10804 0.014243 -0.023009 0.000163
3.59659 3.31354 9.45509 0.011482 0.022436 -0.017294
6.03482 8.09858 1.58511 -0.004846 0.039896 0.171330
6.33238 6.68039 5.54428 -0.111030 0.188142 0.111714
4.23608 0.41560 8.52630 -0.049760 -0.086643 -0.104736
5.16623 1.65892 0.77075 0.067130 0.020521 -0.057367
8.15356 7.58130 3.40677 -0.005332 0.094169 0.094503
6.06509 2.35815 8.59120 -0.007364 0.098031 -0.004004
5.41414 1.17326 6.32770 0.041726 -0.255199 -0.081471
0.52053 6.66569 9.44957 0.049513 -0.004820 0.146226
1.56043 1.44639 8.78509 0.027400 0.014200 0.002392
1.47432 4.71623 4.33929 -0.187643 0.436719 0.308110
3.77955 4.63608 3.62942 -0.854792 0.077588 0.582834
8.80909 6.88366 7.71072 -0.138384 -0.049106 -0.117226
1.04589 7.91523 1.50089 -0.009543 -0.130312 0.055513
7.72189 2.43955 6.57316 0.128750 -0.108857 -0.224887
9.35607 2.56191 8.62800 0.087606 -0.062906 -0.004243
6.68174 5.30735 3.14867 0.146278 0.127584 0.242222
4.91852 8.23719 4.04997 -0.046398 0.036432 0.196429
5.01060 8.64256 6.79529 -0.048775 -0.055778 -0.060691
9.81298 8.59929 5.28073 0.018693 0.042156 -0.085322
3.52085 8.84270 1.95409 0.008253 0.018622 -0.018302
5.79093 0.20601 2.79828 -0.034003 -0.087353 0.006724
0.81735 5.79409 6.72793 -0.012113 0.188983 0.121246
10.00826 3.49730 6.14360 -0.049286 0.022300 -0.001201
9.08512 5.46003 4.64282 -0.033713 -0.081649 -0.288399
2.76670 2.79183 4.99976 0.105782 -0.376182 0.087942
9.81559 0.72828 0.37114 -0.032904 0.075738 0.026816
3.83654 6.11980 9.43931 -0.041443 0.051446 -0.032553
8.65608 8.20522 0.47906 -0.086745 0.070917 0.052086
3.19066 10.15306 5.74560 0.159511 0.180416 0.114761
1.22415 8.33186 7.37541 0.111247 -0.035418 -0.023356
5.61547 2.82282 3.26371 0.071826 -0.362312 0.003575
7.75640 2.02174 1.62686 0.062692 0.026509 0.022854
0.79079 0.89816 5.93756 0.140458 0.095452 -0.165068
2.15092 4.69739 0.94169 -0.093247 0.028477 0.069523
6.81963 10.03918 9.56364 0.001913 -0.133910 0.089189
5.28915 4.04062 6.33746 0.374440 -0.199317 0.250952
9.32246 0.15160 3.23858 0.027785 0.015898 -0.001919
1.17275 3.97614 0.10943 0.037588 -0.118605 -0.052392
9.31749 10.02424 7.87316 0.053423 0.028956 0.053888
7.19262 9.43293 5.27606 0.036942 0.185196 0.033584
9.32039 5.64426 1.78776 -0.060501 0.017850 -0.291625
2.63333 3.96076 4.19598 0.935784 0.112583 0.219273
2.91369 6.32902 9.03874 0.026974 -0.000049 0.011412
9.06432 9.14922 0.39007 0.085626 -0.020684 -0.000260
3.16460 9.27478 5.21983 -0.011455 0.008855 -0.096655
2.00421 7.97216 6.81625 0.017517 0.000790 -0.008997
5.00899 2.48254 4.01460 -0.043380 -0.137774 -0.092481
7.73311 2.70138 0.85675 -0.030454 0.040424 -0.047935
0.09930 1.64818 5.99253 -0.014280 0.018319 -0.035954
1.84053 5.57610 1.35771 -0.049023 -0.110817 0.108344
6.99513 9.70507 8.52995 -0.013663 -0.017693 0.078839
9.36122 0.89277 4.06943 0.013800 -0.055977 -0.002536
0.84326 4.52756 9.38331 -0.053842 0.015646 -0.029562
8.44926 0.41313 7.49487 0.027427 0.012060 -0.022288
7.56658 9.58428 6.29696 -0.033087 0.014796 -0.179603
0.02762 5.06457 2.13537 -0.106940 -0.054960 0.112976
7.67331 0.50330 9.83613 0.037516 0.065003 0.002114
0.20918 9.96179 3.23173 0.039780 0.009086 -0.040361
0.27509 3.72399 0.68231 -0.090258 -0.031328 -0.004774
8.96569 9.16194 8.44782 0.055971 0.016345 -0.049000
6.72384 0.19910 4.93834 0.159931 0.039633 -0.015342
8.76799 5.01155 1.07666 -0.042540 -0.077515 -0.109061
5.26878 4.06830 7.48232 0.178847 0.036858 -0.330214
6.27759 3.94861 5.77769 -0.193470 0.128832 0.317710
-----------------------------------------------------------------------------------
total drift: -0.019812 -0.041573 0.041677
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -626.8023487906 eV
energy without entropy= -626.7566767513 energy(sigma->0) = -626.78712478
d Force = 0.1491926E+00[-0.641E-01, 0.362E+00] d Energy = 0.1500133E+00-0.821E-03
d Force =-0.4743337E+01[-0.572E+01,-0.377E+01] d Ewald =-0.4727739E+01-0.156E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.150013 1 .order -0.149193 -0.362468 0.064082
(g-gl).g = 0.282E+00 g.g = 0.487E+00 gl.gl = 0.674E+00
g(Force) = 0.487E+00 g(Stress)= 0.000E+00 ortho = 0.307E-02
gamma = 0.41897
trial = 0.74248
opt step = 0.63202 (harmonic = 0.63093) maximal distance =0.04830339
next E = -626.807113 (d E = -0.15478)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.3122236E-02 (-0.1361891E+00)
number of electron 378.9999963 magnetization
augmentation part 18.6672736 magnetization
free energy = -0.626805471507E+03 energy without entropy= -0.626754073374E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 2) ---------------------------------------
eigenvalue-minimisations : 4425
total energy-change (2. order) :-0.3489596E-02 (-0.3571409E-02)
number of electron 378.9999963 magnetization
augmentation part 18.6650638 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7022
0.7022
free energy = -0.626808961103E+03 energy without entropy= -0.626770601476E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 3) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) : 0.1392897E-02 (-0.2063373E-03)
number of electron 378.9999963 magnetization
augmentation part 18.6663240 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6677
0.9320 0.4033
free energy = -0.626807568207E+03 energy without entropy= -0.626758143296E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 4) ---------------------------------------
eigenvalue-minimisations : 4398
total energy-change (2. order) : 0.3522998E-03 (-0.6096701E-04)
number of electron 378.9999963 magnetization
augmentation part 18.6660414 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0582
1.7760 1.0266 0.3721
free energy = -0.626807215907E+03 energy without entropy= -0.626760588558E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 5) ---------------------------------------
eigenvalue-minimisations : 4470
total energy-change (2. order) : 0.8506186E-04 (-0.4448971E-04)
number of electron 378.9999963 magnetization
augmentation part 18.6659333 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0684
1.9494 0.3705 0.9768 0.9768
free energy = -0.626807130845E+03 energy without entropy= -0.626759964634E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 6) ---------------------------------------
eigenvalue-minimisations : 4434
total energy-change (2. order) :-0.3443700E-05 (-0.1070533E-04)
number of electron 378.9999963 magnetization
augmentation part 18.6659972 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0885
2.2513 1.0817 1.0817 0.3706 0.6570
free energy = -0.626807134289E+03 energy without entropy= -0.626760139053E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 7) ---------------------------------------
eigenvalue-minimisations : 2751
total energy-change (2. order) :-0.1584376E-06 (-0.1545112E-05)
number of electron 378.9999963 magnetization
augmentation part 18.6659972 magnetization
free energy = -0.626807134447E+03 energy without entropy= -0.626760122947E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7089 0.6991 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.7674 2 -84.8109 3 -86.6801 4 -86.0706 5 -86.3971
6 -85.9250 7 -86.4339 8 -86.9841 9 -86.5698 10 -87.0102
11 -87.0908 12 -86.3139 13 -86.5750 14 -85.8847 15 -86.6160
16 -86.5558 17 -86.3323 18 -86.8785 19 -85.9630 20 -86.6087
21 -85.8857 22 -86.9669 23 -86.6484 24 -86.7799 25 -86.2665
26 -73.0666 27 -72.8578 28 -72.5772 29 -72.4063 30 -72.7000
31 -72.6908 32 -72.8868 33 -73.0041 34 -72.5993 35 -72.5037
36 -72.7376 37 -73.0750 38 -72.5600 39 -72.7191 40 -72.7637
41 -72.5828 42 -72.1100 43 -72.7008 44 -72.7906 45 -72.5945
46 -72.5626 47 -72.9274 48 -73.3185 49 -72.1842 50 -72.6148
51 -72.8964 52 -72.6326 53 -72.6275 54 -72.6948 55 -72.7015
56 -72.9380 57 -65.5729 58 -64.8558 59 -65.1327 60 -64.7890
61 -64.7448 62 -65.2184 63 -64.6348 64 -65.3709 65 -50.0637
66 -50.5471 67 -50.1464 68 -50.8355 69 -49.9795 70 -49.8338
71 -50.2206 72 -30.8695 73 -36.3584 74 -35.7103 75 -36.1400
76 -35.7864 77 -35.6438 78 -36.0384 79 -35.5756 80 -35.8592
81 -34.5484 82 -34.4495 83 -33.8680 84 -34.4506 85 -34.3415
86 -34.2704 87 -34.4501 88 -34.3275 89 -34.1745 90 -34.2523
91 -34.1404 92 -34.1671 93 -36.0893 94 -36.0387
E-fermi : 3.9321 XC(G=0): -9.0612 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.3114 2.00000
2 -17.9823 2.00000
3 -17.9015 2.00000
4 -17.7482 2.00000
5 -17.6466 2.00000
6 -17.5838 2.00000
7 -17.4593 2.00000
8 -17.3838 2.00000
9 -17.2928 2.00000
10 -17.1760 2.00000
11 -17.1475 2.00000
12 -17.1212 2.00000
13 -17.0679 2.00000
14 -16.9755 2.00000
15 -16.8830 2.00000
16 -16.7988 2.00000
17 -16.7337 2.00000
18 -16.6988 2.00000
19 -16.6380 2.00000
20 -16.6146 2.00000
21 -16.5059 2.00000
22 -16.4776 2.00000
23 -16.4138 2.00000
24 -16.3456 2.00000
25 -16.3367 2.00000
26 -16.3320 2.00000
27 -16.2088 2.00000
28 -16.1602 2.00000
29 -16.1127 2.00000
30 -16.0970 2.00000
31 -15.8400 2.00000
32 -14.1787 2.00000
33 -13.5602 2.00000
34 -13.5135 2.00000
35 -13.2836 2.00000
36 -13.0595 2.00000
37 -12.9452 2.00000
38 -12.7588 2.00000
39 -12.6051 2.00000
40 -11.1224 2.00000
41 -10.0216 2.00000
42 -9.9407 2.00000
43 -9.4697 2.00000
44 -9.4109 2.00000
45 -9.2189 2.00000
46 -8.5742 2.00000
47 -7.5995 2.00000
48 -7.4200 2.00000
49 -7.0340 2.00000
50 -6.8398 2.00000
51 -6.7753 2.00000
52 -6.6631 2.00000
53 -6.5379 2.00000
54 -6.4653 2.00000
55 -6.3463 2.00000
56 -6.2212 2.00000
57 -6.1285 2.00000
58 -5.9078 2.00000
59 -5.7515 2.00000
60 -5.6296 2.00000
61 -5.5289 2.00000
62 -5.4317 2.00000
63 -5.3232 2.00000
64 -5.1795 2.00000
65 -4.9322 2.00000
66 -4.8765 2.00000
67 -4.8356 2.00000
68 -4.7553 2.00000
69 -4.6812 2.00000
70 -4.6317 2.00000
71 -4.5725 2.00000
72 -4.4959 2.00000
73 -4.4200 2.00000
74 -4.3156 2.00000
75 -4.2537 2.00000
76 -4.1729 2.00000
77 -4.1351 2.00000
78 -4.0440 2.00000
79 -3.9569 2.00000
80 -3.8900 2.00000
81 -3.7728 2.00000
82 -3.7343 2.00000
83 -3.7027 2.00000
84 -3.5934 2.00000
85 -3.5608 2.00000
86 -3.5315 2.00000
87 -3.5064 2.00000
88 -3.4387 2.00000
89 -3.3958 2.00000
90 -3.3742 2.00000
91 -3.2991 2.00000
92 -3.2043 2.00000
93 -3.1768 2.00000
94 -3.0376 2.00000
95 -2.9536 2.00000
96 -2.8753 2.00000
97 -2.8584 2.00000
98 -2.7815 2.00000
99 -2.7254 2.00000
100 -2.6159 2.00000
101 -2.6082 2.00000
102 -2.5289 2.00000
103 -2.4726 2.00000
104 -2.4576 2.00000
105 -2.3434 2.00000
106 -2.2465 2.00000
107 -2.2283 2.00000
108 -2.1736 2.00000
109 -2.0698 2.00000
110 -2.0174 2.00000
111 -1.9905 2.00000
112 -1.9403 2.00000
113 -1.8379 2.00000
114 -1.7992 2.00000
115 -1.7121 2.00000
116 -1.6337 2.00000
117 -1.6020 2.00000
118 -1.5803 2.00000
119 -1.5134 2.00000
120 -1.4654 2.00000
121 -1.4341 2.00000
122 -1.4180 2.00000
123 -1.3390 2.00000
124 -1.3137 2.00000
125 -1.2403 2.00000
126 -1.2044 2.00000
127 -1.1820 2.00000
128 -1.1279 2.00000
129 -1.0936 2.00000
130 -1.0874 2.00000
131 -0.9525 2.00000
132 -0.9272 2.00000
133 -0.9022 2.00000
134 -0.8469 2.00000
135 -0.8222 2.00000
136 -0.7806 2.00000
137 -0.7412 2.00000
138 -0.6887 2.00000
139 -0.6637 2.00000
140 -0.6197 2.00000
141 -0.5442 2.00000
142 -0.5296 2.00000
143 -0.5175 2.00000
144 -0.4699 2.00000
145 -0.3885 2.00000
146 -0.3555 2.00000
147 -0.3410 2.00000
148 -0.3114 2.00000
149 -0.3032 2.00000
150 -0.2643 2.00000
151 -0.2288 2.00000
152 -0.2032 2.00000
153 -0.1363 2.00000
154 -0.0899 2.00000
155 -0.0127 2.00000
156 0.0025 2.00000
157 0.0527 2.00000
158 0.1149 2.00000
159 0.1416 2.00000
160 0.1876 2.00000
161 0.1973 2.00000
162 0.2911 2.00000
163 0.3022 2.00000
164 0.3511 2.00000
165 0.3714 2.00000
166 0.4683 2.00000
167 0.5074 2.00000
168 0.5726 2.00000
169 0.5850 2.00000
170 0.6424 2.00000
171 0.6582 2.00000
172 0.7016 2.00000
173 0.7459 2.00000
174 0.8610 2.00000
175 0.9494 2.00000
176 0.9850 2.00000
177 1.0707 2.00000
178 1.1060 2.00000
179 1.2792 2.00000
180 1.4698 2.00000
181 1.5352 2.00000
182 1.6489 2.00000
183 1.7367 2.00000
184 1.8019 2.00000
185 1.9078 2.00000
186 1.9940 2.00000
187 2.4105 2.00000
188 2.9105 2.00000
189 3.7689 1.98807
190 3.9397 0.93498
191 5.1894 -0.00000
192 6.0434 -0.00000
193 6.1870 -0.00000
194 6.5699 -0.00000
195 6.9701 -0.00000
196 7.2127 -0.00000
197 7.3172 -0.00000
198 7.4398 -0.00000
199 7.5362 -0.00000
200 7.5667 -0.00000
201 7.7893 -0.00000
202 7.9748 -0.00000
203 8.0190 -0.00000
204 8.1072 -0.00000
205 8.2493 -0.00000
206 8.2925 -0.00000
207 8.3252 -0.00000
208 8.4239 -0.00000
209 8.4832 -0.00000
210 8.6342 -0.00000
211 8.6531 -0.00000
212 8.7281 -0.00000
213 8.7959 -0.00000
214 8.8570 -0.00000
215 8.9304 -0.00000
216 9.0099 -0.00000
217 9.0288 -0.00000
218 9.1253 -0.00000
219 9.1771 -0.00000
220 9.2032 -0.00000
221 9.2735 0.00000
222 9.3225 0.00000
223 9.4023 0.00000
224 9.4562 0.00000
225 9.5098 0.00000
226 9.5714 0.00000
227 9.6504 0.00000
228 9.7059 0.00000
229 9.7698 0.00000
230 9.7918 0.00000
231 9.9138 0.00000
232 9.9616 0.00000
233 9.9753 0.00000
234 10.0231 0.00000
235 10.1120 0.00000
236 10.1449 0.00000
237 10.2365 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.3057 2.00000
2 -17.9836 2.00000
3 -17.9053 2.00000
4 -17.7336 2.00000
5 -17.7009 2.00000
6 -17.5510 2.00000
7 -17.4620 2.00000
8 -17.3700 2.00000
9 -17.2831 2.00000
10 -17.2210 2.00000
11 -17.1494 2.00000
12 -17.1133 2.00000
13 -17.0422 2.00000
14 -16.9446 2.00000
15 -16.9024 2.00000
16 -16.7942 2.00000
17 -16.7414 2.00000
18 -16.6889 2.00000
19 -16.6609 2.00000
20 -16.6165 2.00000
21 -16.5046 2.00000
22 -16.4712 2.00000
23 -16.4172 2.00000
24 -16.3401 2.00000
25 -16.3374 2.00000
26 -16.3263 2.00000
27 -16.2107 2.00000
28 -16.1598 2.00000
29 -16.1180 2.00000
30 -16.0959 2.00000
31 -15.8412 2.00000
32 -14.1780 2.00000
33 -13.5597 2.00000
34 -13.5124 2.00000
35 -13.2835 2.00000
36 -13.0642 2.00000
37 -12.9457 2.00000
38 -12.7584 2.00000
39 -12.6047 2.00000
40 -11.1219 2.00000
41 -10.0225 2.00000
42 -9.9421 2.00000
43 -9.4705 2.00000
44 -9.4151 2.00000
45 -9.2169 2.00000
46 -8.5647 2.00000
47 -7.4822 2.00000
48 -7.2941 2.00000
49 -7.1545 2.00000
50 -7.0225 2.00000
51 -6.8495 2.00000
52 -6.7147 2.00000
53 -6.4540 2.00000
54 -6.4395 2.00000
55 -6.2979 2.00000
56 -6.2352 2.00000
57 -6.0850 2.00000
58 -5.9263 2.00000
59 -5.8947 2.00000
60 -5.6783 2.00000
61 -5.5322 2.00000
62 -5.3339 2.00000
63 -5.2705 2.00000
64 -5.0761 2.00000
65 -4.9676 2.00000
66 -4.8869 2.00000
67 -4.7942 2.00000
68 -4.7810 2.00000
69 -4.6580 2.00000
70 -4.6416 2.00000
71 -4.5542 2.00000
72 -4.5162 2.00000
73 -4.4013 2.00000
74 -4.2805 2.00000
75 -4.1953 2.00000
76 -4.1666 2.00000
77 -4.1326 2.00000
78 -4.0516 2.00000
79 -3.9873 2.00000
80 -3.8789 2.00000
81 -3.8304 2.00000
82 -3.7652 2.00000
83 -3.7112 2.00000
84 -3.6388 2.00000
85 -3.5885 2.00000
86 -3.5403 2.00000
87 -3.4920 2.00000
88 -3.4320 2.00000
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91 -3.2689 2.00000
92 -3.1939 2.00000
93 -3.1705 2.00000
94 -3.0487 2.00000
95 -2.9862 2.00000
96 -2.9615 2.00000
97 -2.8377 2.00000
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99 -2.7073 2.00000
100 -2.6049 2.00000
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102 -2.4963 2.00000
103 -2.4735 2.00000
104 -2.4101 2.00000
105 -2.3734 2.00000
106 -2.3373 2.00000
107 -2.2671 2.00000
108 -2.1931 2.00000
109 -2.1211 2.00000
110 -2.0574 2.00000
111 -1.9626 2.00000
112 -1.8580 2.00000
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115 -1.7020 2.00000
116 -1.6999 2.00000
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118 -1.5715 2.00000
119 -1.5645 2.00000
120 -1.5243 2.00000
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124 -1.2704 2.00000
125 -1.2241 2.00000
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128 -1.0951 2.00000
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130 -1.0124 2.00000
131 -1.0004 2.00000
132 -0.9099 2.00000
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175 0.9575 2.00000
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177 1.0519 2.00000
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181 1.5901 2.00000
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186 2.0280 2.00000
187 2.4293 2.00000
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190 3.9236 1.07151
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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 0.013 0.012 -0.004 0.024 0.024 -0.007
26.249 36.630 0.018 0.017 -0.005 0.033 0.033 -0.010
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0.012 0.017 -0.002 4.228 0.002 -0.004 7.882 0.004
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0.024 0.033 7.894 -0.004 -0.001 14.727 -0.007 -0.003
0.024 0.033 -0.004 7.882 0.004 -0.007 14.704 0.007
-0.007 -0.010 -0.001 0.004 7.893 -0.003 0.007 14.724
total augmentation occupancy for first ion, spin component: 1
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0.635 -0.558 3.002 1.031 1.942 -0.880 -0.321 -0.695
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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 -3992.30813 -4418.61112 -3453.94123 164.18941 -198.56881 46.02545
Hartree 2685.10363 2411.93825 3041.20978 -162.51716 -104.35936 31.58599
E(xc) -1640.30993 -1640.32076 -1640.59742 0.38871 -0.28390 0.05369
Local -3930.65384 -3228.73818 -4816.50569 28.70347 298.47209 -73.35944
n-local -100.39706 -108.18204 -97.93848 15.80203 -3.55266 -1.57456
augment 89.61657 90.85580 86.94354 -3.48406 -0.37463 -0.29277
Kinetic 6403.95676 6422.10929 6399.69534 -58.86226 11.41230 -4.82449
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.6143459 6.4289031 -3.7565134 -15.7798581 2.7450300 -2.3861317
in kB -11.6322054 9.8212403 -5.7387117 -24.1064107 4.1934992 -3.6452210
external PRESSURE = -2.5165589 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
-----------------------------------------------------------------------------------------------
0.662E+02 0.411E+02 0.681E+02 -.644E+02 -.453E+02 -.710E+02 -.161E+01 0.404E+01 0.297E+01 0.101E-02 -.192E-02 0.192E-02
0.470E+02 0.676E+02 -.762E+02 -.511E+02 -.717E+02 0.791E+02 0.397E+01 0.401E+01 -.283E+01 -.116E-02 0.644E-04 0.127E-02
-.218E+02 -.752E+02 0.252E+02 0.163E+02 0.765E+02 -.238E+02 0.561E+01 -.121E+01 -.127E+01 0.277E-02 0.223E-03 0.468E-03
0.183E+02 0.572E+02 -.971E+02 -.190E+02 -.598E+02 0.106E+03 0.656E+00 0.260E+01 -.915E+01 0.196E-02 -.970E-03 -.124E-02
-.197E+02 0.418E-01 0.383E+01 0.197E+02 0.393E+01 -.610E+01 0.501E-01 -.392E+01 0.219E+01 -.111E-02 -.106E-02 0.873E-03
0.364E+02 0.403E+02 -.612E+02 -.319E+02 -.394E+02 0.659E+02 -.444E+01 -.109E+01 -.499E+01 -.310E-03 -.185E-02 0.108E-03
-.161E+01 -.115E+01 -.314E+02 -.210E+01 -.286E+01 0.316E+02 0.372E+01 0.441E+01 -.343E+00 0.127E-02 0.203E-02 -.119E-02
-.229E+02 -.414E+02 -.314E+02 0.221E+02 0.326E+02 0.298E+02 0.136E+01 0.869E+01 0.132E+01 0.375E-02 -.112E-02 -.254E-02
0.255E+01 0.469E+02 -.151E+02 0.487E+01 -.492E+02 0.159E+02 -.749E+01 0.223E+01 -.723E+00 0.391E-03 0.140E-02 0.249E-02
-.277E+02 -.261E+02 0.254E+02 0.276E+02 0.232E+02 -.244E+02 0.210E+00 0.288E+01 -.886E+00 -.122E-02 -.422E-03 -.307E-03
0.712E+02 0.338E+02 -.206E+02 -.714E+02 -.329E+02 0.162E+02 -.742E-01 -.962E+00 0.448E+01 0.141E-02 0.870E-03 0.710E-03
0.230E+02 -.156E+02 0.455E+02 -.283E+02 0.200E+02 -.411E+02 0.534E+01 -.442E+01 -.448E+01 0.189E-02 0.202E-02 0.470E-03
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-.650E+02 -.429E+02 -.340E+02 0.630E+02 0.448E+02 0.352E+02 0.185E+01 -.185E+01 -.113E+01 -.738E-03 0.251E-02 0.660E-04
0.108E+02 0.460E+02 -.286E+02 -.147E+02 -.461E+02 0.308E+02 0.402E+01 -.259E-01 -.222E+01 -.140E-02 -.183E-02 -.496E-03
0.305E+02 -.102E+03 -.348E+02 -.316E+02 0.106E+03 0.354E+02 0.115E+01 -.326E+01 -.648E+00 -.190E-02 0.219E-02 0.442E-03
0.270E+02 -.889E+02 0.459E+02 -.260E+02 0.864E+02 -.439E+02 -.138E+01 0.280E+01 -.198E+01 -.244E-03 0.307E-02 -.316E-03
0.976E+02 -.892E+02 -.292E+02 -.982E+02 0.906E+02 0.297E+02 0.240E+00 -.167E+01 -.916E+00 0.133E-02 0.158E-02 -.540E-03
0.726E+01 0.859E+01 -.216E+02 -.161E+01 -.592E+01 0.198E+02 -.567E+01 -.282E+01 0.177E+01 0.716E-03 -.177E-02 -.124E-02
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0.509E+02 0.175E+02 0.168E+02 -.502E+02 -.189E+02 -.172E+02 -.675E+00 0.136E+01 0.335E+00 0.144E-02 -.391E-03 -.137E-02
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0.245E+02 0.775E+02 0.293E+02 -.140E+02 -.783E+02 -.337E+02 -.107E+02 0.801E+00 0.427E+01 -.144E-03 -.350E-02 0.218E-04
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0.140E+02 0.921E+02 0.455E+02 -.877E+01 -.116E+03 -.585E+02 -.519E+01 0.242E+02 0.132E+02 0.172E-02 0.603E-04 0.455E-02
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0.268E+02 0.118E+03 0.250E+02 -.251E+02 -.141E+03 -.200E+02 -.169E+01 0.233E+02 -.486E+01 -.201E-02 -.280E-02 0.136E-03
0.294E+02 0.947E+02 -.128E+02 -.178E+02 -.106E+03 -.813E+01 -.117E+02 0.113E+02 0.210E+02 -.240E-02 -.139E-02 -.125E-02
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0.128E+02 -.119E+03 0.606E+02 -.165E+02 0.134E+03 -.787E+02 0.370E+01 -.145E+02 0.184E+02 -.718E-02 0.801E-03 -.243E-02
0.641E+01 -.153E+03 -.477E+02 -.109E+02 0.171E+03 0.491E+02 0.396E+01 -.184E+02 -.100E+01 -.151E-01 0.619E-03 0.846E-02
0.912E+02 -.997E+01 0.486E+01 -.111E+03 0.287E+02 -.148E+02 0.200E+02 -.188E+02 0.979E+01 -.451E-02 -.335E-02 0.375E-02
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0.360E+02 -.107E+03 -.803E+02 -.409E+02 0.118E+03 0.978E+02 0.495E+01 -.113E+02 -.176E+02 -.297E-02 0.174E-02 0.424E-02
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0.145E+03 0.111E+03 -.241E+02 -.164E+03 -.125E+03 0.264E+02 0.194E+02 0.141E+02 -.217E+01 0.327E-02 -.439E-02 -.222E-02
0.814E+02 0.137E+03 -.908E+02 -.836E+02 -.155E+03 0.109E+03 0.210E+01 0.178E+02 -.183E+02 0.548E-02 -.481E-02 0.180E-02
-.850E+02 0.735E+02 0.406E+02 0.959E+02 -.957E+02 -.424E+02 -.109E+02 0.223E+02 0.172E+01 -.400E-02 -.291E-02 -.143E-02
0.927E+02 0.396E+02 0.105E+03 -.101E+03 -.327E+02 -.128E+03 0.841E+01 -.690E+01 0.235E+02 0.512E-02 -.120E-02 -.770E-03
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0.161E+02 0.415E+02 0.186E+02 -.272E+02 -.396E+02 -.937E+01 0.111E+02 -.202E+01 -.945E+01 -.684E-02 0.758E-03 -.560E-03
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0.192E+02 -.743E+02 0.437E+02 -.142E+02 0.788E+02 -.333E+02 -.498E+01 -.439E+01 -.104E+02 0.129E-02 -.360E-02 0.286E-02
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0.408E+02 0.522E+02 -.396E+01 -.429E+02 -.472E+02 0.793E+01 0.228E+01 -.484E+01 -.387E+01 0.147E-02 0.103E-02 -.906E-03
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-.696E+02 -.572E+01 -.634E+02 0.808E+02 0.825E+01 0.642E+02 -.111E+02 -.288E+01 -.810E+00 0.263E-02 0.199E-02 -.432E-02
-.596E+02 -.845E+02 -.465E+02 0.604E+02 0.802E+02 0.549E+02 -.719E+00 0.425E+01 -.835E+01 -.439E-02 0.222E-02 0.561E-03
0.954E+01 -.135E+02 0.203E+01 -.425E+01 0.105E+02 0.148E+01 -.518E+01 0.303E+01 -.363E+01 0.181E-02 0.242E-02 -.243E-02
0.146E+02 -.856E+02 -.884E+02 -.890E+01 0.774E+02 0.989E+02 -.576E+01 0.816E+01 -.105E+02 0.392E-02 0.196E-02 -.919E-03
-.299E+01 0.191E+02 -.110E+01 0.644E-01 -.199E+02 0.381E+01 0.292E+01 0.701E+00 -.263E+01 -.387E-03 -.805E-03 0.174E-02
0.916E+02 -.548E+02 0.227E+02 -.110E+03 0.553E+02 -.329E+02 0.184E+02 -.721E+00 0.104E+02 0.315E-02 0.142E-02 0.127E-02
0.166E+02 -.256E+02 0.192E+02 -.213E+02 0.229E+02 -.227E+02 0.471E+01 0.271E+01 0.353E+01 -.244E-02 0.440E-03 -.647E-03
0.942E+02 -.161E+02 0.315E+02 -.969E+02 0.120E+02 -.358E+02 0.275E+01 0.400E+01 0.422E+01 0.925E-03 0.763E-03 -.353E-03
0.492E+01 0.247E+02 0.312E+00 -.251E+01 -.256E+02 -.148E+01 -.236E+01 0.973E+00 0.121E+01 -.223E-02 -.580E-03 0.108E-02
-.293E+02 -.333E+02 -.678E+01 0.305E+02 0.323E+02 0.463E+01 -.123E+01 0.118E+01 0.217E+01 -.612E-03 -.691E-03 -.785E-03
0.474E+01 0.469E+02 0.134E+02 -.565E+01 -.441E+02 -.124E+02 0.844E+00 -.278E+01 -.130E+01 -.175E-02 -.332E-03 -.419E-03
-.248E+01 -.228E+02 0.106E+02 0.274E+01 0.229E+02 -.993E+01 0.409E+00 -.254E-01 -.251E+00 0.227E-02 0.775E-03 -.202E-02
0.444E+02 -.230E+02 0.342E+02 -.507E+02 0.245E+02 -.367E+02 0.630E+01 -.153E+01 0.256E+01 0.528E-03 -.569E-03 0.482E-03
-.258E+02 -.385E+02 0.271E+00 0.286E+02 0.447E+02 -.804E+00 -.274E+01 -.623E+01 0.531E+00 -.705E-03 -.157E-03 0.121E-04
0.155E+02 0.671E+02 0.298E+02 -.157E+02 -.731E+02 -.335E+02 0.146E+00 0.601E+01 0.362E+01 0.435E-03 0.631E-04 -.334E-03
-.632E+02 0.299E+02 0.308E+02 0.686E+02 -.322E+02 -.346E+02 -.537E+01 0.236E+01 0.373E+01 0.184E-03 -.518E-03 0.232E-03
0.246E+02 0.193E+02 -.475E+02 -.288E+02 -.218E+02 0.527E+02 0.412E+01 0.232E+01 -.530E+01 0.467E-03 0.156E-03 -.506E-03
-.759E+01 -.597E+02 0.392E+02 0.744E+01 0.643E+02 -.445E+02 0.119E+00 -.462E+01 0.520E+01 -.831E-03 0.391E-03 0.331E-03
0.384E+02 -.340E+02 0.807E+01 -.431E+02 0.393E+02 -.775E+01 0.466E+01 -.533E+01 -.362E+00 0.714E-05 0.348E-03 -.238E-03
0.131E+02 -.577E+02 -.352E+02 -.152E+02 0.638E+02 0.383E+02 0.209E+01 -.612E+01 -.302E+01 0.596E-03 -.129E-03 -.215E-03
-.796E+01 0.174E+02 0.406E+02 0.883E+01 -.191E+02 -.455E+02 -.889E+00 0.164E+01 0.499E+01 -.897E-04 -.236E-03 0.476E-03
0.736E+01 -.417E+02 -.239E+02 -.712E+01 0.450E+02 0.277E+02 -.228E+00 -.339E+01 -.383E+01 -.591E-03 0.201E-03 -.385E-03
0.165E+02 -.197E+02 0.397E+02 -.183E+02 0.225E+02 -.442E+02 0.177E+01 -.285E+01 0.452E+01 0.373E-04 0.135E-03 0.716E-04
0.319E+02 -.117E+02 0.172E+02 -.362E+02 0.145E+02 -.191E+02 0.430E+01 -.278E+01 0.189E+01 -.496E-03 -.527E-04 0.240E-03
-.149E+02 -.613E+01 -.374E+02 0.168E+02 0.689E+01 0.422E+02 -.185E+01 -.740E+00 -.497E+01 -.326E-03 -.259E-03 -.219E-03
-.247E+02 0.263E+02 -.155E+02 0.288E+02 -.292E+02 0.174E+02 -.426E+01 0.288E+01 -.175E+01 -.330E-03 0.535E-04 -.297E-03
-.287E+02 -.223E+02 -.947E+01 0.330E+02 0.256E+02 0.109E+02 -.430E+01 -.315E+01 -.141E+01 -.401E-03 0.112E-03 0.421E-03
-.342E+02 0.175E+02 0.595E+01 0.393E+02 -.192E+02 -.594E+01 -.507E+01 0.163E+01 -.475E-01 -.321E-03 -.198E-05 -.140E-03
0.509E+02 0.384E+01 -.268E+02 -.556E+02 -.510E+01 0.296E+02 0.462E+01 0.122E+01 -.282E+01 -.220E-03 0.213E-03 -.113E-03
0.113E+02 0.312E+02 -.173E+02 -.131E+02 -.355E+02 0.201E+02 0.183E+01 0.437E+01 -.287E+01 -.607E-03 -.282E-03 0.273E-03
0.287E+01 -.438E+02 0.168E+02 -.513E+01 0.486E+02 -.185E+02 0.242E+01 -.477E+01 0.171E+01 -.134E-03 0.245E-03 -.577E-03
0.275E+02 0.331E+02 0.295E+02 -.303E+02 -.362E+02 -.330E+02 0.273E+01 0.307E+01 0.348E+01 -.772E-03 -.106E-03 -.117E-03
0.203E+02 -.213E+02 -.333E+02 -.211E+02 0.215E+02 0.376E+02 0.945E+00 -.154E+00 -.461E+01 0.456E-03 0.223E-03 -.267E-03
-.251E+02 -.583E+01 0.307E+02 0.287E+02 0.565E+01 -.334E+02 -.378E+01 0.308E+00 0.299E+01 -.347E-03 0.293E-03 0.688E-06
-----------------------------------------------------------------------------------------------
0.618E+02 -.106E+03 -.248E+02 0.313E-12 0.282E-12 -.426E-13 -.617E+02 0.106E+03 0.248E+02 -.319E-01 0.670E-03 0.198E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.16282 6.64116 8.53056 0.140453 -0.095176 0.044487
7.98075 5.43798 8.24447 -0.098885 -0.078905 0.003425
3.72258 4.68547 0.24919 0.118960 0.117324 0.086825
2.13560 8.24693 2.72571 -0.012103 0.030048 -0.080270
6.96193 8.42758 0.28095 0.042136 0.053896 -0.082618
6.21193 5.63621 6.80034 0.046170 -0.187845 -0.344409
2.20573 1.21590 5.05768 0.002141 0.399836 -0.126091
5.24903 4.45620 2.90546 0.609308 -0.145783 -0.189245
5.47112 1.08528 9.44268 -0.066855 -0.116173 0.106206
0.26406 4.92606 5.42969 0.118565 -0.095150 0.149438
4.40513 0.02997 6.92352 -0.223964 -0.037686 0.130943
2.20502 2.49465 9.85969 -0.010374 0.048164 -0.129200
10.10362 1.12978 8.94931 -0.077937 0.079965 -0.057630
8.59110 8.92574 4.21448 -0.036408 0.007922 0.092889
6.11725 1.66284 2.12217 -0.191629 0.082868 0.126064
9.94816 7.10574 0.75369 0.040236 -0.064204 -0.045955
8.83668 3.43614 7.32992 0.088427 0.354053 -0.061723
6.14203 2.46005 6.96335 -0.319496 0.323945 -0.036505
1.59679 2.17062 2.47103 -0.385329 -0.245804 -0.407702
5.86135 8.22540 5.39211 -0.022903 -0.165091 -0.067602
0.27890 9.51052 6.51933 -0.090036 -0.032037 0.075529
5.04224 8.92210 2.56936 -0.039061 -0.021726 -0.055384
0.27486 6.93313 7.82819 0.103161 -0.108621 -0.220262
8.24000 5.95885 3.28689 -0.315585 -0.167442 0.091815
9.34605 1.35692 1.85755 -0.057667 -0.092776 -0.117048
6.27015 7.45970 9.32260 -0.142796 -0.040599 -0.045513
4.99006 4.68583 1.28066 -0.265517 0.057737 -0.024860
2.04129 0.87375 3.44405 0.085566 0.003561 0.226565
2.41536 1.69546 1.10882 0.024701 -0.024338 -0.007478
3.59603 3.31408 9.45469 0.017928 0.004760 -0.011604
6.03428 8.09826 1.58459 0.014764 0.037899 0.146739
6.33124 6.68029 5.54453 -0.085660 0.121735 0.107643
4.23604 0.41591 8.52519 -0.027184 -0.071470 -0.074034
5.16641 1.65887 0.77167 0.063195 0.020883 -0.072200
8.15425 7.58187 3.40590 -0.017292 0.077821 0.095589
6.06572 2.35932 8.59152 -0.024741 0.079753 0.015356
5.41255 1.17470 6.32658 0.068032 -0.204407 -0.062860
0.51952 6.66594 9.44981 0.058338 -0.007462 0.132776
1.56085 1.44675 8.78491 0.009463 0.006510 0.005042
1.47050 4.71574 4.33851 -0.099320 0.377385 0.282059
3.77356 4.63802 3.63472 -0.502201 0.103499 0.374447
8.80879 6.88393 7.71161 -0.117918 -0.056585 -0.118511
1.04639 7.91611 1.50089 -0.025312 -0.131020 0.042487
7.72170 2.43868 6.57270 0.139938 -0.066514 -0.198839
9.35556 2.56103 8.62924 0.086326 -0.048688 -0.025540
6.68448 5.30618 3.14480 0.099127 0.127233 0.267573
4.91897 8.23609 4.05004 -0.040315 0.050354 0.166641
5.01228 8.64146 6.79642 -0.067859 -0.010107 -0.077952
9.81241 8.59837 5.28066 0.028563 0.050221 -0.073828
3.52132 8.84261 1.95458 -0.001758 0.019514 -0.023065
5.79105 0.20588 2.79760 -0.027746 -0.067920 0.017383
0.81563 5.79370 6.72865 0.011892 0.176961 0.111161
10.00764 3.49904 6.14364 -0.049363 -0.014414 0.006119
9.08314 5.46170 4.64419 -0.016565 -0.098250 -0.248054
2.76337 2.78936 5.00040 0.146839 -0.252401 0.048996
9.81548 0.72826 0.37142 -0.027678 0.069077 0.014340
3.83565 6.11830 9.43971 -0.006208 0.077386 -0.043722
8.65481 8.20516 0.47809 -0.054875 0.060911 0.062310
3.18993 10.15218 5.74567 0.156103 0.153271 0.098670
1.22377 8.33188 7.37605 0.097919 -0.029526 -0.031553
5.61545 2.82469 3.26224 0.059035 -0.348873 0.021871
7.75616 2.02141 1.62678 0.067445 0.028253 0.023150
0.79151 0.89854 5.93682 0.106999 0.060330 -0.132294
2.15176 4.69822 0.94134 -0.097559 -0.001654 0.063993
6.81998 10.03852 9.56323 -0.007830 -0.099151 0.079840
5.29269 4.04173 6.33981 0.282455 -0.196899 0.183260
9.32214 0.15169 3.23873 0.027925 0.010573 -0.004495
1.17311 3.97560 0.10943 0.029226 -0.089972 -0.040529
9.31702 10.02375 7.87320 0.053921 0.033947 0.049200
7.19318 9.43262 5.27669 0.015590 0.160911 0.021678
9.32176 5.64490 1.78780 -0.069653 0.004981 -0.269173
2.63487 3.95913 4.18754 0.671272 0.062584 0.371220
2.91377 6.32965 9.03823 0.022241 -0.008584 0.018210
9.06358 9.14870 0.39018 0.088699 -0.006147 -0.002050
3.16543 9.27285 5.22048 -0.017529 0.032923 -0.088926
2.00339 7.97200 6.81685 0.030723 0.002744 -0.017593
5.01097 2.48411 4.01357 -0.063887 -0.147117 -0.063103
7.73355 2.70132 0.85674 -0.033618 0.037844 -0.043830
0.09968 1.64753 5.99301 -0.022481 0.032326 -0.038605
1.84112 5.57684 1.35623 -0.054462 -0.096329 0.115463
6.99543 9.70518 8.52920 -0.016616 -0.016977 0.083314
9.36100 0.89299 4.06925 0.014008 -0.053630 0.000350
0.84377 4.52790 9.38342 -0.051651 0.007564 -0.022874
8.44889 0.41293 7.49489 0.029345 0.013838 -0.019768
7.56648 9.58389 6.29714 -0.027347 0.018569 -0.162900
0.02927 5.06426 2.13481 -0.118904 -0.043315 0.108578
7.67337 0.50300 9.83617 0.037240 0.063230 0.001952
0.20885 9.96165 3.23206 0.038657 0.011261 -0.040281
0.27493 3.72408 0.68266 -0.075607 -0.027251 -0.010598
8.96498 9.16193 8.44853 0.060545 0.014749 -0.055353
6.72295 0.19741 4.93872 0.154507 0.055857 -0.017483
8.76795 5.01195 1.07739 -0.035183 -0.069589 -0.102867
5.26814 4.06831 7.48109 0.170265 0.036689 -0.265632
6.27577 3.94806 5.77731 -0.137481 0.119938 0.288017
-----------------------------------------------------------------------------------
total drift: -0.023375 -0.041534 0.038733
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -626.8071344472 eV
energy without entropy= -626.7601229472 energy(sigma->0) = -626.79146395
d Force = 0.4727400E-02[-0.789E-04, 0.953E-02] d Energy = 0.4785657E-02-0.583E-04
d Force = 0.8281958E+00[ 0.806E+00, 0.851E+00] d Ewald = 0.8281537E+00 0.421E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.8478603E-01 (-0.2604828E+01)
number of electron 378.9999877 magnetization
augmentation part 18.6683353 magnetization
free energy = -0.626891920322E+03 energy without entropy= -0.626857159423E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 2) ---------------------------------------
eigenvalue-minimisations : 4479
total energy-change (2. order) :-0.3983815E-01 (-0.5866063E-01)
number of electron 378.9999878 magnetization
augmentation part 18.6724392 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8505
0.8505
free energy = -0.626931758474E+03 energy without entropy= -0.626897565625E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 3) ---------------------------------------
eigenvalue-minimisations : 4560
total energy-change (2. order) : 0.5582460E-02 (-0.1819216E-02)
number of electron 378.9999878 magnetization
augmentation part 18.6712081 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1989
1.1989 1.1989
free energy = -0.626926176014E+03 energy without entropy= -0.626886059455E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 4) ---------------------------------------
eigenvalue-minimisations : 4407
total energy-change (2. order) : 0.1332309E-02 (-0.8942094E-03)
number of electron 378.9999878 magnetization
augmentation part 18.6695780 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1457
1.8455 0.9047 0.6870
free energy = -0.626924843704E+03 energy without entropy= -0.626892440483E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 5) ---------------------------------------
eigenvalue-minimisations : 4452
total energy-change (2. order) : 0.9386133E-03 (-0.3537428E-03)
number of electron 378.9999878 magnetization
augmentation part 18.6696431 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0702
2.0704 0.8019 0.7042 0.7042
free energy = -0.626923905091E+03 energy without entropy= -0.626886144659E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 6) ---------------------------------------
eigenvalue-minimisations : 4479
total energy-change (2. order) : 0.9439836E-04 (-0.1109538E-03)
number of electron 378.9999878 magnetization
augmentation part 18.6701680 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1228
2.3032 1.0354 1.0354 0.6201 0.6201
free energy = -0.626923810692E+03 energy without entropy= -0.626885923196E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 7) ---------------------------------------
eigenvalue-minimisations : 4506
total energy-change (2. order) :-0.4030044E-06 (-0.4326915E-04)
number of electron 378.9999878 magnetization
augmentation part 18.6700858 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1409
2.4161 1.1096 1.1096 0.8262 0.8262 0.5576
free energy = -0.626923811095E+03 energy without entropy= -0.626885531062E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 8) ---------------------------------------
eigenvalue-minimisations : 3966
total energy-change (2. order) : 0.1418726E-04 (-0.3450988E-05)
number of electron 378.9999878 magnetization
augmentation part 18.6702569 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2083
2.5338 1.4860 1.0149 1.0149 1.1372 0.6354 0.6354
free energy = -0.626923796908E+03 energy without entropy= -0.626885769100E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 9) ---------------------------------------
eigenvalue-minimisations : 4371
total energy-change (2. order) : 0.5053509E-05 (-0.4472824E-05)
number of electron 378.9999878 magnetization
augmentation part 18.6702569 magnetization
free energy = -0.626923791855E+03 energy without entropy= -0.626885903960E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7089 0.6991 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.7201 2 -84.7338 3 -86.7022 4 -86.0679 5 -86.3984
6 -85.9129 7 -86.4601 8 -87.1001 9 -86.5668 10 -87.0296
11 -87.0197 12 -86.3325 13 -86.5611 14 -85.8533 15 -86.6445
16 -86.5245 17 -86.2891 18 -86.8299 19 -86.0210 20 -86.5754
21 -85.8756 22 -86.9598 23 -86.6464 24 -86.8034 25 -86.2884
26 -73.0546 27 -72.9476 28 -72.6118 29 -72.4553 30 -72.6997
31 -72.6748 32 -72.8935 33 -73.0344 34 -72.6402 35 -72.4659
36 -72.6852 37 -72.9777 38 -72.5330 39 -72.7259 40 -72.8303
41 -72.5782 42 -72.0642 43 -72.6991 44 -72.6916 45 -72.5625
46 -72.7407 47 -72.9159 48 -73.2721 49 -72.1722 50 -72.6320
51 -72.8746 52 -72.6478 53 -72.6381 54 -72.6381 55 -72.8733
56 -72.9611 57 -65.5586 58 -64.8316 59 -65.0660 60 -64.7847
61 -64.8390 62 -65.2414 63 -64.6026 64 -65.3759 65 -50.0592
66 -50.5460 67 -50.1452 68 -50.8491 69 -49.9684 70 -49.7774
71 -50.2202 72 -30.9655 73 -36.3601 74 -35.6754 75 -36.0323
76 -35.7953 77 -35.7188 78 -36.0343 79 -35.4961 80 -35.8665
81 -34.5482 82 -34.4477 83 -33.8646 84 -34.4260 85 -34.3251
86 -34.2578 87 -34.4209 88 -34.3263 89 -34.1796 90 -34.2605
91 -34.0977 92 -34.1933 93 -36.1053 94 -36.0818
E-fermi : 3.9784 XC(G=0): -9.0611 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2737 2.00000
2 -17.9633 2.00000
3 -17.9360 2.00000
4 -17.7632 2.00000
5 -17.6386 2.00000
6 -17.6052 2.00000
7 -17.4547 2.00000
8 -17.4505 2.00000
9 -17.2856 2.00000
10 -17.1775 2.00000
11 -17.1487 2.00000
12 -17.1104 2.00000
13 -17.0572 2.00000
14 -16.9818 2.00000
15 -16.8698 2.00000
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19 -16.6593 2.00000
20 -16.6054 2.00000
21 -16.5173 2.00000
22 -16.5004 2.00000
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25 -16.3497 2.00000
26 -16.3069 2.00000
27 -16.2272 2.00000
28 -16.1834 2.00000
29 -16.1682 2.00000
30 -16.1319 2.00000
31 -15.7980 2.00000
32 -14.1769 2.00000
33 -13.5111 2.00000
34 -13.4845 2.00000
35 -13.3172 2.00000
36 -13.0174 2.00000
37 -12.9303 2.00000
38 -12.8240 2.00000
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41 -10.0099 2.00000
42 -9.9260 2.00000
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44 -9.4042 2.00000
45 -9.2045 2.00000
46 -8.5812 2.00000
47 -7.6217 2.00000
48 -7.4217 2.00000
49 -7.0168 2.00000
50 -6.8600 2.00000
51 -6.7738 2.00000
52 -6.6753 2.00000
53 -6.5915 2.00000
54 -6.4668 2.00000
55 -6.3529 2.00000
56 -6.2182 2.00000
57 -6.1444 2.00000
58 -5.9154 2.00000
59 -5.7585 2.00000
60 -5.6441 2.00000
61 -5.5168 2.00000
62 -5.4561 2.00000
63 -5.3171 2.00000
64 -5.1796 2.00000
65 -4.9347 2.00000
66 -4.8674 2.00000
67 -4.8208 2.00000
68 -4.7843 2.00000
69 -4.6907 2.00000
70 -4.6374 2.00000
71 -4.5704 2.00000
72 -4.4981 2.00000
73 -4.4392 2.00000
74 -4.3172 2.00000
75 -4.2325 2.00000
76 -4.1707 2.00000
77 -4.1266 2.00000
78 -4.0445 2.00000
79 -3.9747 2.00000
80 -3.8823 2.00000
81 -3.7682 2.00000
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84 -3.6064 2.00000
85 -3.5579 2.00000
86 -3.5314 2.00000
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90 -3.3585 2.00000
91 -3.2992 2.00000
92 -3.2267 2.00000
93 -3.1647 2.00000
94 -3.0455 2.00000
95 -2.9544 2.00000
96 -2.8758 2.00000
97 -2.8441 2.00000
98 -2.7767 2.00000
99 -2.7090 2.00000
100 -2.6187 2.00000
101 -2.5984 2.00000
102 -2.5256 2.00000
103 -2.4671 2.00000
104 -2.4551 2.00000
105 -2.3361 2.00000
106 -2.2531 2.00000
107 -2.2291 2.00000
108 -2.1518 2.00000
109 -2.0683 2.00000
110 -2.0309 2.00000
111 -1.9816 2.00000
112 -1.9346 2.00000
113 -1.8335 2.00000
114 -1.7917 2.00000
115 -1.6895 2.00000
116 -1.6224 2.00000
117 -1.5858 2.00000
118 -1.5778 2.00000
119 -1.5075 2.00000
120 -1.4681 2.00000
121 -1.4373 2.00000
122 -1.4123 2.00000
123 -1.3430 2.00000
124 -1.3169 2.00000
125 -1.2413 2.00000
126 -1.2012 2.00000
127 -1.1761 2.00000
128 -1.1211 2.00000
129 -1.1118 2.00000
130 -1.0919 2.00000
131 -0.9517 2.00000
132 -0.9310 2.00000
133 -0.9050 2.00000
134 -0.8485 2.00000
135 -0.8413 2.00000
136 -0.7799 2.00000
137 -0.7477 2.00000
138 -0.6866 2.00000
139 -0.6723 2.00000
140 -0.5981 2.00000
141 -0.5498 2.00000
142 -0.5294 2.00000
143 -0.4984 2.00000
144 -0.4891 2.00000
145 -0.3919 2.00000
146 -0.3879 2.00000
147 -0.3481 2.00000
148 -0.3240 2.00000
149 -0.3156 2.00000
150 -0.2690 2.00000
151 -0.2214 2.00000
152 -0.2139 2.00000
153 -0.1462 2.00000
154 -0.1235 2.00000
155 -0.0225 2.00000
156 -0.0054 2.00000
157 0.0361 2.00000
158 0.1226 2.00000
159 0.1514 2.00000
160 0.1606 2.00000
161 0.2019 2.00000
162 0.2794 2.00000
163 0.3006 2.00000
164 0.3576 2.00000
165 0.3609 2.00000
166 0.4680 2.00000
167 0.5214 2.00000
168 0.5513 2.00000
169 0.5685 2.00000
170 0.6312 2.00000
171 0.6646 2.00000
172 0.7115 2.00000
173 0.7581 2.00000
174 0.8462 2.00000
175 0.9363 2.00000
176 0.9794 2.00000
177 1.0488 2.00000
178 1.1357 2.00000
179 1.3106 2.00000
180 1.4450 2.00000
181 1.5557 2.00000
182 1.6554 2.00000
183 1.6995 2.00000
184 1.7727 2.00000
185 1.9438 2.00000
186 1.9887 2.00000
187 2.4164 2.00000
188 2.9127 2.00000
189 3.7904 2.03548
190 3.9908 0.89543
191 5.2424 -0.00000
192 6.0489 -0.00000
193 6.2063 -0.00000
194 6.5710 -0.00000
195 6.9924 -0.00000
196 7.2288 -0.00000
197 7.2978 -0.00000
198 7.4386 -0.00000
199 7.5322 -0.00000
200 7.5436 -0.00000
201 7.7975 -0.00000
202 8.0000 -0.00000
203 8.0196 -0.00000
204 8.1243 -0.00000
205 8.2547 -0.00000
206 8.3020 -0.00000
207 8.3426 -0.00000
208 8.4336 -0.00000
209 8.4963 -0.00000
210 8.6282 -0.00000
211 8.6538 -0.00000
212 8.7122 -0.00000
213 8.7979 -0.00000
214 8.8670 -0.00000
215 8.9409 -0.00000
216 8.9935 -0.00000
217 9.0543 -0.00000
218 9.1364 -0.00000
219 9.1698 -0.00000
220 9.2083 -0.00000
221 9.2857 -0.00000
222 9.3273 0.00000
223 9.4179 0.00000
224 9.4625 0.00000
225 9.5128 0.00000
226 9.5664 0.00000
227 9.6600 0.00000
228 9.7085 0.00000
229 9.7812 0.00000
230 9.7930 0.00000
231 9.9164 0.00000
232 9.9508 0.00000
233 9.9944 0.00000
234 10.0288 0.00000
235 10.1101 0.00000
236 10.1474 0.00000
237 10.2432 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2670 2.00000
2 -17.9680 2.00000
3 -17.9341 2.00000
4 -17.7544 2.00000
5 -17.6950 2.00000
6 -17.5857 2.00000
7 -17.4542 2.00000
8 -17.4238 2.00000
9 -17.2662 2.00000
10 -17.2344 2.00000
11 -17.1471 2.00000
12 -17.0991 2.00000
13 -17.0300 2.00000
14 -16.9422 2.00000
15 -16.9103 2.00000
16 -16.7823 2.00000
17 -16.7488 2.00000
18 -16.6955 2.00000
19 -16.6786 2.00000
20 -16.6121 2.00000
21 -16.5330 2.00000
22 -16.4702 2.00000
23 -16.4310 2.00000
24 -16.3618 2.00000
25 -16.3458 2.00000
26 -16.2973 2.00000
27 -16.2474 2.00000
28 -16.1870 2.00000
29 -16.1556 2.00000
30 -16.1369 2.00000
31 -15.7989 2.00000
32 -14.1762 2.00000
33 -13.5099 2.00000
34 -13.4840 2.00000
35 -13.3172 2.00000
36 -13.0220 2.00000
37 -12.9307 2.00000
38 -12.8237 2.00000
39 -12.5440 2.00000
40 -11.1864 2.00000
41 -10.0105 2.00000
42 -9.9278 2.00000
43 -9.4554 2.00000
44 -9.4094 2.00000
45 -9.2017 2.00000
46 -8.5710 2.00000
47 -7.4853 2.00000
48 -7.2898 2.00000
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51 -6.8399 2.00000
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55 -6.2999 2.00000
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61 -5.5330 2.00000
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63 -5.2680 2.00000
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74 -4.2844 2.00000
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79 -3.9996 2.00000
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100 -2.6032 2.00000
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110 -2.0702 2.00000
111 -1.9563 2.00000
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233 9.9801 0.00000
234 10.0916 0.00000
235 10.1644 0.00000
236 10.2196 0.00000
237 10.2927 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
18.807 26.242 0.013 0.013 -0.004 0.024 0.025 -0.007
26.242 36.620 0.017 0.018 -0.005 0.033 0.034 -0.009
0.013 0.017 4.234 -0.002 -0.001 7.893 -0.004 -0.001
0.013 0.018 -0.002 4.228 0.002 -0.004 7.881 0.004
-0.004 -0.005 -0.001 0.002 4.233 -0.001 0.004 7.892
0.024 0.033 7.893 -0.004 -0.001 14.725 -0.007 -0.002
0.025 0.034 -0.004 7.881 0.004 -0.007 14.702 0.007
-0.007 -0.009 -0.001 0.004 7.892 -0.002 0.007 14.722
total augmentation occupancy for first ion, spin component: 1
9.274 -4.584 0.699 2.714 0.878 -0.295 -0.978 -0.376
-4.584 2.582 -0.595 -1.936 -0.580 0.227 0.609 0.235
0.699 -0.595 3.029 1.064 1.951 -0.889 -0.334 -0.700
2.714 -1.936 1.064 4.329 -0.296 -0.343 -1.167 0.029
0.878 -0.580 1.951 -0.296 5.333 -0.702 0.025 -1.691
-0.295 0.227 -0.889 -0.343 -0.702 0.275 0.110 0.252
-0.978 0.609 -0.334 -1.167 0.025 0.110 0.347 0.013
-0.376 0.235 -0.700 0.029 -1.691 0.252 0.013 0.556
------------------------ 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 -3984.88916 -4421.42022 -3460.11448 162.45947 -191.62352 53.50141
Hartree 2689.99730 2407.97286 3038.22028 -163.49880 -103.01538 33.12680
E(xc) -1640.34992 -1640.34865 -1640.68568 0.39268 -0.33813 0.03597
Local -3943.40855 -3221.35378 -4807.44791 32.11959 290.98456 -81.23214
n-local -100.38937 -108.50311 -97.89499 15.56529 -2.75929 -1.13104
augment 89.63957 90.90822 87.02502 -3.45274 -0.41049 -0.36478
Kinetic 6403.68379 6421.63242 6400.77863 -59.19157 11.57517 -5.80078
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.3386843 6.2654048 -2.7414571 -15.6060899 4.4129165 -1.8645747
in kB -12.7387551 9.5714689 -4.1880409 -23.8409504 6.7414788 -2.8484542
external PRESSURE = -2.4517757 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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-----------------------------------------------------------------------------------------------
0.651E+02 -.105E+03 -.274E+02 -.298E-12 -.139E-12 0.426E-13 -.651E+02 0.104E+03 0.274E+02 0.991E-02 0.994E-02 0.690E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.16894 6.63658 8.52748 0.084313 -0.209514 -0.095634
7.96846 5.43642 8.23785 -0.012483 -0.077030 0.100293
3.72325 4.69287 0.24983 -0.300336 0.024133 -0.146514
2.13489 8.24882 2.72225 -0.051133 0.000479 -0.040078
6.96317 8.42613 0.28021 0.016271 0.013925 0.019124
6.21616 5.63181 6.78992 -0.030473 -0.188185 -0.210907
2.20511 1.22738 5.05312 0.071299 -0.071282 0.174727
5.26586 4.44701 2.90336 0.091640 -0.188567 -0.001626
5.46701 1.08109 9.44364 0.099673 -0.035035 -0.091473
0.27080 4.92089 5.43406 -0.233670 0.089950 0.196192
4.40032 0.02579 6.93219 -0.049232 0.112390 -0.145927
2.20579 2.49662 9.85319 0.029371 0.026515 -0.031475
10.10081 1.13566 8.94760 -0.019218 -0.004688 -0.049601
8.59153 8.92603 4.21686 -0.096795 0.034069 0.065782
6.11039 1.66290 2.12309 0.065030 -0.265062 -0.060500
9.94991 7.09963 0.75198 -0.085080 0.048499 -0.074566
8.83298 3.44697 7.32668 0.039076 0.128458 0.007128
6.13384 2.46236 6.96052 0.056404 0.015710 -0.065807
1.57472 2.15717 2.44868 -0.344672 -0.319179 -0.158547
5.85765 8.22493 5.39089 0.101106 0.092565 0.031783
0.27777 9.50744 6.52411 0.033382 0.160119 -0.096155
5.03916 8.92134 2.57011 0.001100 0.003951 0.024758
0.27473 6.93398 7.82372 -0.013858 -0.100043 0.038877
8.22578 5.95349 3.28335 0.220550 0.147631 0.193223
9.34284 1.35350 1.85377 -0.103125 -0.160344 -0.067082
6.26418 7.45836 9.32415 0.014845 0.125184 0.092387
4.96887 4.69190 1.28655 0.237318 0.006805 0.280533
2.04677 0.87832 3.44547 0.020491 0.149711 0.006909
2.41890 1.69398 1.10588 0.029116 -0.018137 -0.142436
3.59858 3.31237 9.45565 0.017061 0.152088 0.033194
6.03662 8.10068 1.59149 0.086653 -0.018564 0.002354
6.33218 6.68486 5.54739 -0.082072 0.115021 -0.012400
4.23524 0.41237 8.52641 -0.099724 -0.054970 0.087212
5.16797 1.65977 0.76600 0.034359 0.082994 0.176703
8.15130 7.58262 3.41223 -0.025085 -0.145623 0.034382
6.06271 2.35809 8.59095 -0.056436 0.019023 0.001507
5.42038 1.16264 6.32823 0.034075 -0.130951 0.062528
0.52501 6.66481 9.45360 0.005654 0.014458 -0.138390
1.55976 1.44574 8.78571 0.030863 -0.002493 -0.022581
1.48016 4.73055 4.35098 0.330499 0.032651 0.201875
3.77667 4.63496 3.62955 -0.414894 -0.010628 0.487417
8.80571 6.88102 7.70444 0.029455 -0.009764 -0.074204
1.04380 7.90856 1.50238 0.046609 -0.094689 0.089948
7.72720 2.43935 6.56735 -0.224995 -0.009564 -0.078089
9.36032 2.56236 8.62411 -0.012245 0.117603 -0.077953
6.67853 5.31461 3.16736 -0.123588 -0.089624 0.097106
4.91603 8.24161 4.05560 -0.143893 0.022111 -0.047540
5.00417 8.64488 6.78983 0.012984 -0.215215 0.009156
9.81535 8.60330 5.27832 0.041066 0.013246 -0.016313
3.51964 8.84358 1.95209 0.020633 0.020995 -0.041174
5.78970 0.20397 2.80053 -0.052287 -0.004560 -0.062244
0.82193 5.80120 6.73005 -0.015604 -0.049607 -0.042242
10.00803 3.49257 6.14372 0.083104 0.146965 -0.054787
9.08935 5.45254 4.63087 0.053691 -0.139657 -0.170873
2.77990 2.78904 4.99990 0.098923 -0.144636 0.110559
9.81489 0.73071 0.37096 -0.012117 0.056802 -0.056258
3.83851 6.12615 9.43683 -0.041649 -0.094503 0.099075
8.65724 8.20750 0.48358 -0.039540 0.030743 0.023188
3.19788 0.00054 5.74885 -0.183509 0.158824 -0.229590
1.22847 8.33080 7.37275 0.009989 -0.006788 0.049710
5.61758 2.80617 3.26803 -0.021322 0.168045 0.078297
7.75931 2.02352 1.62787 -0.168838 0.110677 0.011542
0.79275 0.89934 5.93475 0.016865 0.161049 -0.123855
2.14549 4.69532 0.94476 0.129459 -0.029991 -0.019348
6.81850 10.03733 9.56740 0.070563 -0.019346 0.094026
5.29036 4.03106 6.33813 0.171858 -0.078195 0.121065
9.32421 0.15175 3.23806 0.027905 0.000250 -0.034179
1.17290 3.97435 0.10800 -0.072765 -0.069394 -0.029851
9.32051 10.02661 7.87476 -0.018153 0.032364 0.024847
7.19181 9.43927 5.27526 0.003253 -0.056492 -0.090087
9.31464 5.64289 1.77829 -0.084020 0.004718 -0.024360
2.65294 3.96689 4.22940 0.686029 0.532598 0.040786
2.91426 6.32717 9.04061 -0.034234 0.042904 -0.041988
9.06920 9.15027 0.38972 0.051368 -0.060313 0.001815
3.16199 9.28061 5.21515 0.007175 0.197856 0.047434
2.00729 7.97264 6.81417 0.061126 -0.019268 -0.052981
5.00197 2.47358 4.01489 -0.037228 -0.134010 -0.088333
7.73088 2.70283 0.85525 -0.007610 -0.013126 -0.012836
0.09759 1.65088 5.99003 0.064506 -0.099535 -0.031362
1.83721 5.57097 1.36530 -0.093833 -0.066011 0.122964
6.99382 9.70421 8.53466 -0.007774 -0.026741 0.028985
9.36223 0.89036 4.06987 0.021828 -0.025336 0.009227
0.84021 4.52699 9.38223 -0.037199 0.001779 -0.001597
8.45118 0.41410 7.49414 0.043449 -0.001513 -0.021562
7.56587 9.58588 6.29086 0.014581 0.051008 -0.010256
0.01947 5.06383 2.14050 -0.159027 -0.022382 0.071876
7.67445 0.50623 9.83612 -0.061991 -0.006008 -0.011087
0.21133 9.96253 3.22953 0.027854 -0.000828 -0.033514
0.27284 3.72284 0.68109 -0.053249 -0.033093 -0.047193
8.96952 9.16246 8.44417 0.030240 -0.016809 0.000980
6.73137 0.20515 4.93681 0.091843 0.109428 -0.034938
8.76685 5.00815 1.07129 -0.082767 -0.140094 -0.199475
5.27624 4.06954 7.47605 0.163773 0.107155 -0.145496
6.27726 3.95412 5.78862 -0.022556 0.093941 0.205784
-----------------------------------------------------------------------------------
total drift: -0.000506 -0.037565 0.072732
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -626.9237918547 eV
energy without entropy= -626.8859039599 energy(sigma->0) = -626.91116256
d Force = 0.1165458E+00[ 0.533E-01, 0.180E+00] d Energy = 0.1166574E+00-0.112E-03
d Force = 0.1565103E+01[ 0.169E+01, 0.144E+01] d Ewald = 0.1563410E+01 0.169E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.116657 1 .order -0.116546 -0.179756 -0.053336
(g-gl).g = 0.256E+00 g.g = 0.249E+00 gl.gl = 0.487E+00
g(Force) = 0.249E+00 g(Stress)= 0.000E+00 ortho = 0.714E-03
gamma = 0.52615
trial = 0.72039
opt step = 1.02432 (harmonic = 1.02432) maximal distance =0.05953374
next E = -626.934931 (d E = -0.12780)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.4587102E-02 (-0.4633077E+00)
number of electron 378.9999838 magnetization
augmentation part 18.6706083 magnetization
free energy = -0.626928384010E+03 energy without entropy= -0.626897822087E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 2) ---------------------------------------
eigenvalue-minimisations : 4479
total energy-change (2. order) :-0.7437346E-02 (-0.1048701E-01)
number of electron 378.9999839 magnetization
augmentation part 18.6714449 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8434
0.8434
free energy = -0.626935821356E+03 energy without entropy= -0.626901487571E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 3) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.9349638E-03 (-0.3053176E-03)
number of electron 378.9999839 magnetization
augmentation part 18.6713825 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2473
1.0866 1.4080
free energy = -0.626934886392E+03 energy without entropy= -0.626901350641E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 4) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) : 0.3963777E-03 (-0.2676257E-03)
number of electron 378.9999838 magnetization
augmentation part 18.6709918 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1960
1.8931 0.9108 0.7841
free energy = -0.626934490014E+03 energy without entropy= -0.626900354379E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 5) ---------------------------------------
eigenvalue-minimisations : 4614
total energy-change (2. order) : 0.2095152E-04 (-0.4997335E-04)
number of electron 378.9999838 magnetization
augmentation part 18.6712816 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2172
2.2241 0.9339 0.9339 0.7772
free energy = -0.626934469063E+03 energy without entropy= -0.626900694779E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 6) ---------------------------------------
eigenvalue-minimisations : 4452
total energy-change (2. order) : 0.7837036E-05 (-0.2248827E-04)
number of electron 378.9999838 magnetization
augmentation part 18.6711774 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1830
2.2873 0.9932 0.9932 0.8206 0.8206
free energy = -0.626934461226E+03 energy without entropy= -0.626900474662E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 7) ---------------------------------------
eigenvalue-minimisations : 3012
total energy-change (2. order) : 0.1485914E-05 (-0.2678192E-05)
number of electron 378.9999838 magnetization
augmentation part 18.6711774 magnetization
free energy = -0.626934459740E+03 energy without entropy= -0.626900670779E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7089 0.6991 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.7021 2 -84.7086 3 -86.7103 4 -86.0662 5 -86.3999
6 -85.9117 7 -86.4688 8 -87.1488 9 -86.5656 10 -87.0375
11 -86.9901 12 -86.3389 13 -86.5551 14 -85.8398 15 -86.6557
16 -86.5118 17 -86.2737 18 -86.8109 19 -86.0423 20 -86.5622
21 -85.8715 22 -86.9566 23 -86.6470 24 -86.8136 25 -86.2948
26 -73.0508 27 -72.9795 28 -72.6252 29 -72.4745 30 -72.6981
31 -72.6674 32 -72.8980 33 -73.0490 34 -72.6564 35 -72.4485
36 -72.6626 37 -72.9366 38 -72.5228 39 -72.7281 40 -72.8552
41 -72.5702 42 -72.0486 43 -72.6973 44 -72.6520 45 -72.5491
46 -72.8151 47 -72.9126 48 -73.2526 49 -72.1667 50 -72.6398
51 -72.8647 52 -72.6556 53 -72.6450 54 -72.6118 55 -72.9427
56 -72.9705 57 -65.5537 58 -64.8221 59 -65.0374 60 -64.7838
61 -64.8783 62 -65.2494 63 -64.5885 64 -65.3758 65 -50.0577
66 -50.5485 67 -50.1434 68 -50.8543 69 -49.9642 70 -49.7542
71 -50.2209 72 -31.0006 73 -36.3613 74 -35.6610 75 -35.9869
76 -35.7991 77 -35.7478 78 -36.0321 79 -35.4626 80 -35.8680
81 -34.5486 82 -34.4459 83 -33.8630 84 -34.4161 85 -34.3190
86 -34.2525 87 -34.4089 88 -34.3246 89 -34.1813 90 -34.2645
91 -34.0799 92 -34.2058 93 -36.1140 94 -36.1021
E-fermi : 3.9998 XC(G=0): -9.0610 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2614 2.00000
2 -17.9633 2.00000
3 -17.9470 2.00000
4 -17.7698 2.00000
5 -17.6366 2.00000
6 -17.6141 2.00000
7 -17.4863 2.00000
8 -17.4489 2.00000
9 -17.2823 2.00000
10 -17.1794 2.00000
11 -17.1504 2.00000
12 -17.1107 2.00000
13 -17.0525 2.00000
14 -16.9838 2.00000
15 -16.8674 2.00000
16 -16.7993 2.00000
17 -16.7493 2.00000
18 -16.6998 2.00000
19 -16.6697 2.00000
20 -16.5983 2.00000
21 -16.5323 2.00000
22 -16.5124 2.00000
23 -16.4166 2.00000
24 -16.3805 2.00000
25 -16.3567 2.00000
26 -16.2886 2.00000
27 -16.2465 2.00000
28 -16.1923 2.00000
29 -16.1645 2.00000
30 -16.1195 2.00000
31 -15.7825 2.00000
32 -14.1749 2.00000
33 -13.5104 2.00000
34 -13.4530 2.00000
35 -13.3325 2.00000
36 -13.0002 2.00000
37 -12.9242 2.00000
38 -12.8477 2.00000
39 -12.5175 2.00000
40 -11.2164 2.00000
41 -10.0057 2.00000
42 -9.9192 2.00000
43 -9.4498 2.00000
44 -9.4015 2.00000
45 -9.1976 2.00000
46 -8.5833 2.00000
47 -7.6327 2.00000
48 -7.4228 2.00000
49 -7.0121 2.00000
50 -6.8678 2.00000
51 -6.7748 2.00000
52 -6.6790 2.00000
53 -6.6161 2.00000
54 -6.4669 2.00000
55 -6.3536 2.00000
56 -6.2169 2.00000
57 -6.1516 2.00000
58 -5.9198 2.00000
59 -5.7624 2.00000
60 -5.6476 2.00000
61 -5.5111 2.00000
62 -5.4660 2.00000
63 -5.3148 2.00000
64 -5.1795 2.00000
65 -4.9361 2.00000
66 -4.8651 2.00000
67 -4.8158 2.00000
68 -4.7963 2.00000
69 -4.6920 2.00000
70 -4.6398 2.00000
71 -4.5700 2.00000
72 -4.4962 2.00000
73 -4.4470 2.00000
74 -4.3152 2.00000
75 -4.2244 2.00000
76 -4.1688 2.00000
77 -4.1227 2.00000
78 -4.0459 2.00000
79 -3.9810 2.00000
80 -3.8784 2.00000
81 -3.7687 2.00000
82 -3.7482 2.00000
83 -3.7279 2.00000
84 -3.6164 2.00000
85 -3.5544 2.00000
86 -3.5274 2.00000
87 -3.4784 2.00000
88 -3.4236 2.00000
89 -3.4003 2.00000
90 -3.3488 2.00000
91 -3.2989 2.00000
92 -3.2336 2.00000
93 -3.1593 2.00000
94 -3.0488 2.00000
95 -2.9537 2.00000
96 -2.8753 2.00000
97 -2.8402 2.00000
98 -2.7736 2.00000
99 -2.7033 2.00000
100 -2.6218 2.00000
101 -2.5930 2.00000
102 -2.5250 2.00000
103 -2.4641 2.00000
104 -2.4512 2.00000
105 -2.3348 2.00000
106 -2.2562 2.00000
107 -2.2290 2.00000
108 -2.1433 2.00000
109 -2.0678 2.00000
110 -2.0380 2.00000
111 -1.9771 2.00000
112 -1.9320 2.00000
113 -1.8327 2.00000
114 -1.7878 2.00000
115 -1.6813 2.00000
116 -1.6203 2.00000
117 -1.5815 2.00000
118 -1.5735 2.00000
119 -1.5052 2.00000
120 -1.4709 2.00000
121 -1.4387 2.00000
122 -1.4089 2.00000
123 -1.3441 2.00000
124 -1.3185 2.00000
125 -1.2416 2.00000
126 -1.2001 2.00000
127 -1.1737 2.00000
128 -1.1256 2.00000
129 -1.1160 2.00000
130 -1.0916 2.00000
131 -0.9546 2.00000
132 -0.9340 2.00000
133 -0.9070 2.00000
134 -0.8544 2.00000
135 -0.8440 2.00000
136 -0.7772 2.00000
137 -0.7494 2.00000
138 -0.6862 2.00000
139 -0.6755 2.00000
140 -0.5926 2.00000
141 -0.5596 2.00000
142 -0.5353 2.00000
143 -0.5042 2.00000
144 -0.4757 2.00000
145 -0.4008 2.00000
146 -0.3889 2.00000
147 -0.3558 2.00000
148 -0.3223 2.00000
149 -0.3168 2.00000
150 -0.2725 2.00000
151 -0.2240 2.00000
152 -0.2072 2.00000
153 -0.1527 2.00000
154 -0.1349 2.00000
155 -0.0301 2.00000
156 -0.0076 2.00000
157 0.0369 2.00000
158 0.1247 2.00000
159 0.1414 2.00000
160 0.1678 2.00000
161 0.2063 2.00000
162 0.2778 2.00000
163 0.2993 2.00000
164 0.3555 2.00000
165 0.3652 2.00000
166 0.4685 2.00000
167 0.5219 2.00000
168 0.5448 2.00000
169 0.5652 2.00000
170 0.6292 2.00000
171 0.6708 2.00000
172 0.7177 2.00000
173 0.7633 2.00000
174 0.8433 2.00000
175 0.9252 2.00000
176 0.9819 2.00000
177 1.0417 2.00000
178 1.1458 2.00000
179 1.3246 2.00000
180 1.4396 2.00000
181 1.5634 2.00000
182 1.6544 2.00000
183 1.6852 2.00000
184 1.7640 2.00000
185 1.9597 2.00000
186 1.9901 2.00000
187 2.4197 2.00000
188 2.9111 2.00000
189 3.7944 2.05539
190 4.0140 0.88011
191 5.2620 -0.00000
192 6.0515 -0.00000
193 6.2115 -0.00000
194 6.5699 -0.00000
195 6.9980 -0.00000
196 7.2339 -0.00000
197 7.2903 -0.00000
198 7.4351 -0.00000
199 7.5267 -0.00000
200 7.5430 -0.00000
201 7.7982 -0.00000
202 8.0092 -0.00000
203 8.0192 -0.00000
204 8.1323 -0.00000
205 8.2549 -0.00000
206 8.3039 -0.00000
207 8.3490 -0.00000
208 8.4358 -0.00000
209 8.5001 -0.00000
210 8.6095 -0.00000
211 8.6569 -0.00000
212 8.7063 -0.00000
213 8.7999 -0.00000
214 8.8713 -0.00000
215 8.9394 -0.00000
216 8.9894 -0.00000
217 9.0626 -0.00000
218 9.1361 -0.00000
219 9.1728 -0.00000
220 9.2107 -0.00000
221 9.2903 -0.00000
222 9.3290 0.00000
223 9.4257 0.00000
224 9.4633 0.00000
225 9.5145 0.00000
226 9.5642 0.00000
227 9.6630 0.00000
228 9.7089 0.00000
229 9.7778 0.00000
230 9.8018 0.00000
231 9.9131 0.00000
232 9.9486 0.00000
233 10.0014 0.00000
234 10.0335 0.00000
235 10.1074 0.00000
236 10.1474 0.00000
237 10.2426 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2542 2.00000
2 -17.9720 2.00000
3 -17.9401 2.00000
4 -17.7637 2.00000
5 -17.6939 2.00000
6 -17.5998 2.00000
7 -17.4541 2.00000
8 -17.4486 2.00000
9 -17.2593 2.00000
10 -17.2382 2.00000
11 -17.1495 2.00000
12 -17.0956 2.00000
13 -17.0255 2.00000
14 -16.9428 2.00000
15 -16.9124 2.00000
16 -16.7811 2.00000
17 -16.7489 2.00000
18 -16.6977 2.00000
19 -16.6924 2.00000
20 -16.6086 2.00000
21 -16.5468 2.00000
22 -16.4768 2.00000
23 -16.4346 2.00000
24 -16.3721 2.00000
25 -16.3475 2.00000
26 -16.2828 2.00000
27 -16.2626 2.00000
28 -16.1976 2.00000
29 -16.1543 2.00000
30 -16.1236 2.00000
31 -15.7833 2.00000
32 -14.1742 2.00000
33 -13.5091 2.00000
34 -13.4525 2.00000
35 -13.3325 2.00000
36 -13.0048 2.00000
37 -12.9246 2.00000
38 -12.8474 2.00000
39 -12.5170 2.00000
40 -11.2159 2.00000
41 -10.0063 2.00000
42 -9.9211 2.00000
43 -9.4502 2.00000
44 -9.4071 2.00000
45 -9.1944 2.00000
46 -8.5728 2.00000
47 -7.4891 2.00000
48 -7.2879 2.00000
49 -7.2309 2.00000
50 -7.0221 2.00000
51 -6.8365 2.00000
52 -6.7254 2.00000
53 -6.5001 2.00000
54 -6.4592 2.00000
55 -6.2980 2.00000
56 -6.2485 2.00000
57 -6.0942 2.00000
58 -5.9508 2.00000
59 -5.8937 2.00000
60 -5.7005 2.00000
61 -5.5335 2.00000
62 -5.3366 2.00000
63 -5.2658 2.00000
64 -5.0706 2.00000
65 -4.9415 2.00000
66 -4.9074 2.00000
67 -4.8123 2.00000
68 -4.7786 2.00000
69 -4.6636 2.00000
70 -4.6501 2.00000
71 -4.5665 2.00000
72 -4.5222 2.00000
73 -4.4115 2.00000
74 -4.2829 2.00000
75 -4.1838 2.00000
76 -4.1619 2.00000
77 -4.1205 2.00000
78 -4.0565 2.00000
79 -4.0046 2.00000
80 -3.8909 2.00000
81 -3.8347 2.00000
82 -3.7704 2.00000
83 -3.6994 2.00000
84 -3.6730 2.00000
85 -3.5667 2.00000
86 -3.5110 2.00000
87 -3.4925 2.00000
88 -3.4038 2.00000
89 -3.3902 2.00000
90 -3.3093 2.00000
91 -3.2726 2.00000
92 -3.2083 2.00000
93 -3.1697 2.00000
94 -3.0625 2.00000
95 -2.9748 2.00000
96 -2.9401 2.00000
97 -2.8441 2.00000
98 -2.7450 2.00000
99 -2.6960 2.00000
100 -2.6034 2.00000
101 -2.5359 2.00000
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189 3.7871 2.06101
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232 9.9526 0.00000
233 9.9865 0.00000
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236 10.2255 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
18.805 26.239 0.012 0.013 -0.003 0.023 0.025 -0.006
26.239 36.617 0.017 0.018 -0.005 0.033 0.035 -0.009
0.012 0.017 4.234 -0.002 -0.000 7.893 -0.004 -0.001
0.013 0.018 -0.002 4.227 0.002 -0.004 7.881 0.004
-0.003 -0.005 -0.000 0.002 4.233 -0.001 0.004 7.891
0.023 0.033 7.893 -0.004 -0.001 14.724 -0.007 -0.002
0.025 0.035 -0.004 7.881 0.004 -0.007 14.701 0.007
-0.006 -0.009 -0.001 0.004 7.891 -0.002 0.007 14.721
total augmentation occupancy for first ion, spin component: 1
9.306 -4.604 0.726 2.740 0.879 -0.305 -0.987 -0.376
-4.604 2.594 -0.610 -1.953 -0.581 0.232 0.615 0.236
0.726 -0.610 3.039 1.078 1.954 -0.894 -0.340 -0.702
2.740 -1.953 1.078 4.345 -0.288 -0.348 -1.173 0.027
0.879 -0.581 1.954 -0.288 5.344 -0.704 0.022 -1.694
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-0.987 0.615 -0.340 -1.173 0.022 0.112 0.349 0.014
-0.376 0.236 -0.702 0.027 -1.694 0.253 0.014 0.558
------------------------ 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 -3981.90678 -4422.53837 -3462.71239 161.70270 -188.38309 56.61697
Hartree 2692.01753 2406.29822 3036.98842 -163.89285 -102.37213 33.74950
E(xc) -1640.36358 -1640.35650 -1640.71860 0.39428 -0.36036 0.02899
Local -3948.60307 -3218.30595 -4803.67471 33.52805 287.45566 -84.47278
n-local -100.31326 -108.58357 -97.84753 15.46782 -2.42372 -0.95202
augment 89.63896 90.91935 87.05113 -3.43802 -0.42689 -0.39394
Kinetic 6403.55972 6421.41442 6401.21803 -59.30263 11.61936 -6.21397
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.5928186 6.2252694 -2.3179903 -15.5406533 5.1088311 -1.6372329
in kB -13.1269884 9.5101553 -3.5411235 -23.7409848 7.8046064 -2.5011511
external PRESSURE = -2.3859855 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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0.278E+02 0.333E+02 0.295E+02 -.306E+02 -.366E+02 -.332E+02 0.275E+01 0.314E+01 0.354E+01 -.497E-03 -.537E-03 0.135E-02
0.199E+02 -.218E+02 -.340E+02 -.206E+02 0.222E+02 0.386E+02 0.902E+00 -.207E+00 -.468E+01 -.901E-03 -.533E-03 -.314E-03
-.256E+02 -.631E+01 0.305E+02 0.295E+02 0.612E+01 -.333E+02 -.389E+01 0.270E+00 0.298E+01 -.891E-03 -.319E-04 -.130E-02
-----------------------------------------------------------------------------------------------
0.664E+02 -.104E+03 -.284E+02 0.423E-12 -.131E-12 0.121E-12 -.664E+02 0.104E+03 0.284E+02 0.223E-01 0.429E-01 0.218E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.17151 6.63465 8.52618 0.052650 -0.252723 -0.151436
7.96327 5.43576 8.23506 0.029985 -0.077002 0.140846
3.72353 4.69599 0.25010 -0.483690 -0.018454 -0.247481
2.13459 8.24962 2.72079 -0.070024 -0.012522 -0.023328
6.96369 8.42552 0.27990 0.005696 -0.000143 0.064902
6.21794 5.62996 6.78552 -0.060999 -0.185919 -0.162807
2.20484 1.23223 5.05119 0.104207 -0.263025 0.300679
5.27296 4.44314 2.90247 -0.133698 -0.205688 0.069299
5.46527 1.07933 9.44404 0.171799 -0.007291 -0.172132
0.27365 4.91871 5.43590 -0.376806 0.166137 0.207653
4.39829 0.02403 6.93584 0.024955 0.178449 -0.263039
2.20611 2.49745 9.85045 0.044493 0.015642 0.010266
10.09962 1.13814 8.94688 0.007211 -0.044320 -0.048066
8.59171 8.92616 4.21787 -0.121671 0.048132 0.053838
6.10750 1.66292 2.12347 0.172801 -0.412290 -0.142423
9.95065 7.09705 0.75126 -0.138326 0.096722 -0.084094
8.83141 3.45155 7.32532 0.022505 0.032706 0.025319
6.13039 2.46333 6.95932 0.205384 -0.119905 -0.078053
1.56541 2.15149 2.43925 -0.321943 -0.346475 -0.048503
5.85608 8.22473 5.39038 0.153761 0.204445 0.075062
0.27730 9.50614 6.52612 0.087519 0.239563 -0.170047
5.03786 8.92102 2.57043 0.016883 0.015365 0.059029
0.27467 6.93434 7.82183 -0.058187 -0.095261 0.144624
8.21978 5.95123 3.28186 0.452188 0.282075 0.237122
9.34149 1.35206 1.85218 -0.121612 -0.186317 -0.044029
6.26167 7.45779 9.32480 0.084178 0.194257 0.149846
4.95993 4.69446 1.28904 0.462589 -0.018786 0.417948
2.04908 0.88025 3.44607 -0.010134 0.211147 -0.087733
2.42040 1.69335 1.10464 0.030066 -0.013227 -0.197557
3.59965 3.31165 9.45605 0.015827 0.214215 0.050549
6.03761 8.10170 1.59441 0.116121 -0.043715 -0.061389
6.33257 6.68679 5.54860 -0.079179 0.109930 -0.060678
4.23490 0.41088 8.52692 -0.130072 -0.046878 0.158216
5.16863 1.66015 0.76360 0.023162 0.108894 0.284111
8.15006 7.58293 3.41490 -0.027625 -0.239562 0.008023
6.06144 2.35756 8.59070 -0.068433 -0.005219 -0.005594
5.42369 1.15755 6.32892 0.020953 -0.092633 0.116253
0.52733 6.66433 9.45520 -0.017494 0.023749 -0.253727
1.55930 1.44531 8.78605 0.039149 -0.007077 -0.034827
1.48423 4.73679 4.35624 0.504973 -0.114642 0.173633
3.77798 4.63367 3.62737 -0.378293 -0.057987 0.542935
8.80441 6.87979 7.70142 0.088299 0.007753 -0.053367
1.04270 7.90538 1.50300 0.077782 -0.077458 0.110007
7.72952 2.43963 6.56510 -0.370204 0.015508 -0.028649
9.36233 2.56292 8.62195 -0.057125 0.191724 -0.098940
6.67601 5.31817 3.17688 -0.222798 -0.184836 0.025730
4.91479 8.24394 4.05794 -0.188271 0.008873 -0.139808
5.00074 8.64632 6.78705 0.049334 -0.306411 0.047153
9.81659 8.60538 5.27734 0.046663 -0.004418 0.010294
3.51893 8.84400 1.95103 0.031680 0.020894 -0.047212
5.78912 0.20316 2.80176 -0.062039 0.020694 -0.095520
0.82458 5.80436 6.73064 -0.030104 -0.147999 -0.105548
10.00820 3.48985 6.14375 0.136045 0.216923 -0.078201
9.09197 5.44867 4.62524 0.080401 -0.153876 -0.134661
2.78688 2.78891 4.99969 0.074326 -0.111508 0.147614
9.81465 0.73175 0.37076 -0.005724 0.049554 -0.089380
3.83972 6.12946 9.43562 -0.057351 -0.166661 0.157181
8.65827 8.20848 0.48589 -0.033581 0.016686 0.004631
3.20123 0.00406 5.75020 -0.327256 0.157575 -0.368659
1.23045 8.33035 7.37137 -0.028617 0.003272 0.086285
5.61847 2.79835 3.27048 -0.056181 0.389977 0.108902
7.76064 2.02441 1.62834 -0.268580 0.146464 0.005237
0.79327 0.89968 5.93388 -0.020764 0.202494 -0.119110
2.14284 4.69410 0.94620 0.225901 -0.039106 -0.056593
6.81787 10.03682 9.56916 0.103867 0.015579 0.098501
5.28937 4.02656 6.33742 0.126691 -0.018469 0.096135
9.32508 0.15177 3.23778 0.026336 -0.006135 -0.045852
1.17282 3.97382 0.10739 -0.115566 -0.059662 -0.024763
9.32198 10.02781 7.87543 -0.048756 0.032100 0.014736
7.19124 9.44208 5.27465 -0.002360 -0.148878 -0.138138
9.31164 5.64204 1.77428 -0.090544 0.004117 0.080788
2.66056 3.97017 4.24707 0.689137 0.730658 -0.123896
2.91446 6.32613 9.04161 -0.057274 0.063835 -0.066601
9.07157 9.15093 0.38953 0.035714 -0.083088 0.003847
3.16054 9.28389 5.21290 0.018544 0.266556 0.105983
2.00894 7.97291 6.81304 0.074503 -0.028716 -0.067786
4.99818 2.46914 4.01545 -0.024960 -0.127070 -0.100496
7.72976 2.70347 0.85461 0.003627 -0.035010 0.001170
0.09671 1.65230 5.98877 0.100789 -0.154750 -0.027812
1.83556 5.56849 1.36912 -0.109766 -0.053430 0.126504
6.99313 9.70380 8.53696 -0.003819 -0.030884 0.006223
9.36274 0.88925 4.07013 0.025317 -0.013368 0.013367
0.83871 4.52661 9.38173 -0.030864 -0.000763 0.007629
8.45215 0.41459 7.49382 0.049264 -0.008078 -0.021985
7.56562 9.58672 6.28821 0.033229 0.064512 0.056280
0.01534 5.06366 2.14290 -0.177026 -0.012595 0.055740
7.67491 0.50759 9.83611 -0.103241 -0.035275 -0.015901
0.21237 9.96290 3.22846 0.023745 -0.005848 -0.030185
0.27196 3.72231 0.68042 -0.043548 -0.035938 -0.062171
8.97143 9.16268 8.44233 0.017437 -0.030059 0.025226
6.73493 0.20842 4.93601 0.065846 0.132778 -0.042352
8.76639 5.00654 1.06871 -0.102582 -0.170752 -0.239282
5.27966 4.07006 7.47393 0.159243 0.136099 -0.095588
6.27789 3.95668 5.79339 0.024314 0.082047 0.170079
-----------------------------------------------------------------------------------
total drift: -0.005183 -0.032836 0.046574
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -626.9344597396 eV
energy without entropy= -626.9006707793 energy(sigma->0) = -626.92319675
d Force = 0.1068806E-01[-0.113E-02, 0.225E-01] d Energy = 0.1066788E-01 0.202E-04
d Force = 0.7337917E+00[ 0.756E+00, 0.711E+00] d Ewald = 0.7336843E+00 0.107E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.6214473E-01 (-0.1158265E+01)
number of electron 378.9999831 magnetization
augmentation part 18.6738420 magnetization
free energy = -0.626996605955E+03 energy without entropy= -0.626958616887E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 2) ---------------------------------------
eigenvalue-minimisations : 4443
total energy-change (2. order) :-0.2253895E-01 (-0.2632233E-01)
number of electron 378.9999831 magnetization
augmentation part 18.6740545 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8709
0.8709
free energy = -0.627019144902E+03 energy without entropy= -0.626976970166E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 3) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.2425756E-02 (-0.4808974E-03)
number of electron 378.9999831 magnetization
augmentation part 18.6727925 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4898
1.0083 1.9712
free energy = -0.627016719146E+03 energy without entropy= -0.626971061138E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 4) ---------------------------------------
eigenvalue-minimisations : 4443
total energy-change (2. order) : 0.1969659E-02 (-0.6129921E-03)
number of electron 378.9999831 magnetization
augmentation part 18.6720273 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2852
2.0787 0.9344 0.8426
free energy = -0.627014749487E+03 energy without entropy= -0.626963400721E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 5) ---------------------------------------
eigenvalue-minimisations : 4542
total energy-change (2. order) : 0.1434699E-03 (-0.2903175E-03)
number of electron 378.9999831 magnetization
augmentation part 18.6717628 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1478
2.1645 0.8734 0.8734 0.6797
free energy = -0.627014606017E+03 energy without entropy= -0.626962004889E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 6) ---------------------------------------
eigenvalue-minimisations : 4470
total energy-change (2. order) : 0.1906920E-03 (-0.6321447E-04)
number of electron 378.9999831 magnetization
augmentation part 18.6717814 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2673
2.3872 1.1489 1.1489 0.8257 0.8257
free energy = -0.627014415325E+03 energy without entropy= -0.626961149850E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 7) ---------------------------------------
eigenvalue-minimisations : 4731
total energy-change (2. order) : 0.1602675E-03 (-0.1422274E-04)
number of electron 378.9999831 magnetization
augmentation part 18.6717842 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4383
2.9150 1.9807 1.0403 0.8603 0.9167 0.9167
free energy = -0.627014255058E+03 energy without entropy= -0.626960301980E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 8) ---------------------------------------
eigenvalue-minimisations : 4785
total energy-change (2. order) : 0.5308626E-04 (-0.2369949E-04)
number of electron 378.9999831 magnetization
augmentation part 18.6718573 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4433
3.1002 2.1399 1.1171 1.1171 0.9080 0.8603 0.8603
free energy = -0.627014201972E+03 energy without entropy= -0.626959848637E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 9) ---------------------------------------
eigenvalue-minimisations : 4254
total energy-change (2. order) :-0.1118687E-04 (-0.1276536E-04)
number of electron 378.9999831 magnetization
augmentation part 18.6717254 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3146
3.0812 2.2212 1.1422 1.1422 0.8771 0.7892 0.7892 0.4744
free energy = -0.627014213159E+03 energy without entropy= -0.626959892391E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 10) ---------------------------------------
eigenvalue-minimisations : 2400
total energy-change (2. order) : 0.1900091E-05 (-0.3769343E-06)
number of electron 378.9999831 magnetization
augmentation part 18.6717254 magnetization
free energy = -0.627014211258E+03 energy without entropy= -0.626959881743E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7089 0.6991 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.7630 2 -84.8293 3 -86.7035 4 -86.0290 5 -86.4107
6 -86.0077 7 -86.4077 8 -87.1308 9 -86.5769 10 -87.0383
11 -87.0063 12 -86.3127 13 -86.5525 14 -85.8396 15 -86.6310
16 -86.5256 17 -86.3348 18 -86.8327 19 -85.9041 20 -86.5786
21 -85.8770 22 -86.9444 23 -86.6722 24 -86.8240 25 -86.2132
26 -73.0924 27 -72.9488 28 -72.5393 29 -72.4001 30 -72.6955
31 -72.6563 32 -72.9538 33 -73.0628 34 -72.6371 35 -72.4621
36 -72.6781 37 -72.9492 38 -72.5510 39 -72.7069 40 -72.7629
41 -72.5430 42 -72.1173 43 -72.6904 44 -72.6767 45 -72.5683
46 -72.8189 47 -72.9040 48 -73.2671 49 -72.1662 50 -72.6109
51 -72.8676 52 -72.6796 53 -72.6825 54 -72.6428 55 -72.8480
56 -72.9442 57 -65.5781 58 -64.8374 59 -65.0248 60 -64.7845
61 -64.8644 62 -65.2188 63 -64.5684 64 -65.3280 65 -50.0689
66 -50.6050 67 -50.1109 68 -50.8365 69 -49.9749 70 -49.7735
71 -50.2367 72 -30.9015 73 -36.3748 74 -35.6714 75 -35.9937
76 -35.7787 77 -35.7278 78 -36.0236 79 -35.4775 80 -35.8113
81 -34.5606 82 -34.4191 83 -33.8506 84 -34.4360 85 -34.3365
86 -34.2476 87 -34.4288 88 -34.2907 89 -34.1675 90 -34.2854
91 -34.0879 92 -34.2094 93 -36.1967 94 -36.2077
E-fermi : 4.1777 XC(G=0): -9.0603 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2712 2.00000
2 -17.9597 2.00000
3 -17.9151 2.00000
4 -17.7522 2.00000
5 -17.6428 2.00000
6 -17.6023 2.00000
7 -17.4714 2.00000
8 -17.4455 2.00000
9 -17.2861 2.00000
10 -17.1684 2.00000
11 -17.1589 2.00000
12 -17.1116 2.00000
13 -17.0635 2.00000
14 -16.9594 2.00000
15 -16.8716 2.00000
16 -16.7965 2.00000
17 -16.7428 2.00000
18 -16.6989 2.00000
19 -16.6564 2.00000
20 -16.5948 2.00000
21 -16.5175 2.00000
22 -16.4967 2.00000
23 -16.4109 2.00000
24 -16.3728 2.00000
25 -16.3427 2.00000
26 -16.2937 2.00000
27 -16.2433 2.00000
28 -16.1813 2.00000
29 -16.1475 2.00000
30 -16.1160 2.00000
31 -15.8281 2.00000
32 -14.1421 2.00000
33 -13.5229 2.00000
34 -13.4512 2.00000
35 -13.3092 2.00000
36 -13.0132 2.00000
37 -12.9116 2.00000
38 -12.8278 2.00000
39 -12.5105 2.00000
40 -11.3362 2.00000
41 -10.0218 2.00000
42 -9.9041 2.00000
43 -9.4642 2.00000
44 -9.4013 2.00000
45 -9.2089 2.00000
46 -8.5616 2.00000
47 -7.6298 2.00000
48 -7.4288 2.00000
49 -7.0261 2.00000
50 -6.8679 2.00000
51 -6.7900 2.00000
52 -6.6807 2.00000
53 -6.5733 2.00000
54 -6.4666 2.00000
55 -6.3536 2.00000
56 -6.2301 2.00000
57 -6.1674 2.00000
58 -5.9092 2.00000
59 -5.7770 2.00000
60 -5.6309 2.00000
61 -5.5119 2.00000
62 -5.4468 2.00000
63 -5.3283 2.00000
64 -5.1823 2.00000
65 -4.9373 2.00000
66 -4.8713 2.00000
67 -4.8319 2.00000
68 -4.7742 2.00000
69 -4.7000 2.00000
70 -4.6417 2.00000
71 -4.5802 2.00000
72 -4.5010 2.00000
73 -4.4471 2.00000
74 -4.3083 2.00000
75 -4.2358 2.00000
76 -4.1688 2.00000
77 -4.1202 2.00000
78 -4.0373 2.00000
79 -3.9796 2.00000
80 -3.8773 2.00000
81 -3.7732 2.00000
82 -3.7473 2.00000
83 -3.7228 2.00000
84 -3.6147 2.00000
85 -3.5502 2.00000
86 -3.5282 2.00000
87 -3.4843 2.00000
88 -3.4177 2.00000
89 -3.3781 2.00000
90 -3.3514 2.00000
91 -3.2854 2.00000
92 -3.2101 2.00000
93 -3.1500 2.00000
94 -3.0536 2.00000
95 -2.9305 2.00000
96 -2.8701 2.00000
97 -2.8496 2.00000
98 -2.7766 2.00000
99 -2.7191 2.00000
100 -2.6159 2.00000
101 -2.5849 2.00000
102 -2.5287 2.00000
103 -2.4591 2.00000
104 -2.4512 2.00000
105 -2.3361 2.00000
106 -2.2621 2.00000
107 -2.2250 2.00000
108 -2.1527 2.00000
109 -2.0567 2.00000
110 -2.0266 2.00000
111 -1.9742 2.00000
112 -1.9320 2.00000
113 -1.8427 2.00000
114 -1.7876 2.00000
115 -1.6993 2.00000
116 -1.6301 2.00000
117 -1.5881 2.00000
118 -1.5709 2.00000
119 -1.5000 2.00000
120 -1.4682 2.00000
121 -1.4247 2.00000
122 -1.4101 2.00000
123 -1.3312 2.00000
124 -1.3133 2.00000
125 -1.2241 2.00000
126 -1.2073 2.00000
127 -1.1766 2.00000
128 -1.1241 2.00000
129 -1.1196 2.00000
130 -1.0855 2.00000
131 -0.9526 2.00000
132 -0.9343 2.00000
133 -0.9079 2.00000
134 -0.8572 2.00000
135 -0.8391 2.00000
136 -0.7622 2.00000
137 -0.7514 2.00000
138 -0.6866 2.00000
139 -0.6707 2.00000
140 -0.5851 2.00000
141 -0.5541 2.00000
142 -0.5290 2.00000
143 -0.4883 2.00000
144 -0.4774 2.00000
145 -0.4024 2.00000
146 -0.3929 2.00000
147 -0.3508 2.00000
148 -0.3274 2.00000
149 -0.3131 2.00000
150 -0.2688 2.00000
151 -0.2284 2.00000
152 -0.2201 2.00000
153 -0.1351 2.00000
154 -0.1210 2.00000
155 -0.0212 2.00000
156 -0.0064 2.00000
157 0.0364 2.00000
158 0.1174 2.00000
159 0.1557 2.00000
160 0.1668 2.00000
161 0.2095 2.00000
162 0.2896 2.00000
163 0.3099 2.00000
164 0.3490 2.00000
165 0.3586 2.00000
166 0.4552 2.00000
167 0.5208 2.00000
168 0.5544 2.00000
169 0.5720 2.00000
170 0.6195 2.00000
171 0.6587 2.00000
172 0.7008 2.00000
173 0.7427 2.00000
174 0.8460 2.00000
175 0.9348 2.00000
176 0.9606 2.00000
177 1.0485 2.00000
178 1.1507 2.00000
179 1.3327 2.00000
180 1.4673 2.00000
181 1.5514 2.00000
182 1.6426 2.00000
183 1.6925 2.00000
184 1.7348 2.00000
185 1.9813 2.00000
186 2.0190 2.00000
187 2.4543 2.00000
188 2.8431 2.00000
189 3.6839 2.00266
190 4.1839 0.94734
191 5.2142 -0.00000
192 6.0735 -0.00000
193 6.1650 -0.00000
194 6.5494 -0.00000
195 7.0057 -0.00000
196 7.2848 -0.00000
197 7.2931 -0.00000
198 7.4429 -0.00000
199 7.5329 -0.00000
200 7.5732 -0.00000
201 7.7793 -0.00000
202 8.0053 -0.00000
203 8.0241 -0.00000
204 8.1562 -0.00000
205 8.2451 -0.00000
206 8.3049 -0.00000
207 8.3577 -0.00000
208 8.4060 -0.00000
209 8.4904 -0.00000
210 8.6005 -0.00000
211 8.6569 -0.00000
212 8.6971 -0.00000
213 8.7891 -0.00000
214 8.8598 -0.00000
215 8.9373 -0.00000
216 8.9853 -0.00000
217 9.0570 -0.00000
218 9.1641 -0.00000
219 9.1763 -0.00000
220 9.2028 -0.00000
221 9.2925 -0.00000
222 9.3299 -0.00000
223 9.4226 -0.00000
224 9.4675 -0.00000
225 9.5134 0.00000
226 9.5601 0.00000
227 9.6633 0.00000
228 9.6990 0.00000
229 9.7780 0.00000
230 9.8060 0.00000
231 9.9159 0.00000
232 9.9389 0.00000
233 10.0010 0.00000
234 10.0456 0.00000
235 10.1053 0.00000
236 10.1414 0.00000
237 10.2281 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2650 2.00000
2 -17.9596 2.00000
3 -17.9163 2.00000
4 -17.7401 2.00000
5 -17.6960 2.00000
6 -17.5962 2.00000
7 -17.4742 2.00000
8 -17.4093 2.00000
9 -17.2654 2.00000
10 -17.2263 2.00000
11 -17.1615 2.00000
12 -17.0985 2.00000
13 -17.0280 2.00000
14 -16.9349 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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26.248 36.628 0.017 0.018 -0.004 0.032 0.034 -0.008
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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 -3974.56701 -4420.46487 -3473.23888 164.89003 -195.06066 56.13331
Hartree 2696.39315 2404.72428 3033.53937 -162.22513 -103.58656 33.83079
E(xc) -1640.39472 -1640.44755 -1640.79562 0.39538 -0.34821 0.01099
Local -3960.01318 -3218.55524 -4790.37353 28.78396 294.77602 -84.35763
n-local -100.53153 -108.05262 -98.14208 15.48118 -2.89992 -0.77302
augment 89.60197 90.88428 87.11957 -3.43281 -0.37035 -0.40199
Kinetic 6403.38035 6421.65097 6402.12289 -59.24914 12.47585 -6.14898
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.7532928 7.1169115 -2.3906174 -15.3565274 4.9861626 -1.7065257
in kB -13.3721401 10.8722898 -3.6520738 -23.4597013 7.6172095 -2.6070075
external PRESSURE = -2.0506413 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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0.383E+02 -.332E+02 0.837E+01 -.429E+02 0.384E+02 -.804E+01 0.463E+01 -.526E+01 -.356E+00 -.231E-03 0.113E-04 0.556E-03
0.133E+02 -.569E+02 -.362E+02 -.155E+02 0.628E+02 0.394E+02 0.208E+01 -.606E+01 -.312E+01 0.114E-03 -.407E-03 -.788E-03
-.831E+01 0.176E+02 0.407E+02 0.920E+01 -.193E+02 -.457E+02 -.884E+00 0.164E+01 0.501E+01 -.987E-04 -.275E-03 -.523E-03
0.717E+01 -.416E+02 -.239E+02 -.692E+01 0.450E+02 0.277E+02 -.221E+00 -.337E+01 -.387E+01 -.460E-03 -.378E-03 0.186E-03
0.167E+02 -.198E+02 0.393E+02 -.185E+02 0.226E+02 -.438E+02 0.179E+01 -.284E+01 0.448E+01 -.127E-04 0.279E-03 -.165E-03
0.321E+02 -.114E+02 0.170E+02 -.364E+02 0.142E+02 -.190E+02 0.430E+01 -.276E+01 0.192E+01 -.608E-03 -.552E-04 0.171E-04
-.156E+02 -.581E+01 -.381E+02 0.175E+02 0.661E+01 0.432E+02 -.190E+01 -.734E+00 -.505E+01 -.293E-03 -.294E-03 0.587E-03
-.248E+02 0.265E+02 -.162E+02 0.288E+02 -.293E+02 0.181E+02 -.418E+01 0.283E+01 -.188E+01 -.336E-03 0.201E-03 -.181E-03
-.286E+02 -.224E+02 -.891E+01 0.328E+02 0.255E+02 0.103E+02 -.425E+01 -.315E+01 -.133E+01 -.142E-03 -.446E-04 -.745E-03
-.343E+02 0.176E+02 0.602E+01 0.394E+02 -.192E+02 -.600E+01 -.506E+01 0.163E+01 -.420E-01 -.821E-03 0.589E-04 0.340E-03
0.509E+02 0.354E+01 -.269E+02 -.555E+02 -.479E+01 0.296E+02 0.461E+01 0.120E+01 -.280E+01 0.124E-03 0.564E-03 -.720E-03
0.115E+02 0.319E+02 -.174E+02 -.134E+02 -.363E+02 0.203E+02 0.183E+01 0.444E+01 -.283E+01 -.541E-03 -.444E-03 -.279E-03
0.187E+01 -.441E+02 0.171E+02 -.416E+01 0.491E+02 -.188E+02 0.235E+01 -.487E+01 0.172E+01 -.831E-04 -.934E-04 0.689E-03
0.277E+02 0.331E+02 0.293E+02 -.304E+02 -.364E+02 -.330E+02 0.271E+01 0.314E+01 0.352E+01 -.641E-03 0.215E-03 -.701E-03
0.197E+02 -.220E+02 -.345E+02 -.205E+02 0.224E+02 0.393E+02 0.884E+00 -.228E+00 -.474E+01 0.437E-04 0.528E-03 0.458E-03
-.259E+02 -.656E+01 0.304E+02 0.300E+02 0.634E+01 -.333E+02 -.395E+01 0.263E+00 0.299E+01 0.251E-03 0.350E-03 0.156E-03
-----------------------------------------------------------------------------------------------
0.693E+02 -.102E+03 -.293E+02 -.316E-12 0.241E-12 -.334E-12 -.693E+02 0.102E+03 0.294E+02 -.921E-02 -.422E-02 -.189E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.17583 6.62821 8.52212 0.020426 -0.144134 -0.023960
7.95664 5.43370 8.23336 0.140072 0.057907 0.071110
3.71664 4.69998 0.24675 -0.225189 -0.089842 0.051150
2.13312 8.25052 2.71844 -0.023275 -0.002110 0.055695
6.96448 8.42468 0.28045 0.014750 0.056918 0.172231
6.21946 5.62463 6.77707 -0.159981 -0.065946 -0.141563
2.20605 1.23490 5.05308 0.079780 -0.081321 0.079384
5.28065 4.43475 2.90230 -0.456776 -0.096661 0.227555
5.46548 1.07680 9.44201 0.127970 0.056569 -0.001245
0.27187 4.91823 5.44154 -0.070965 0.185480 -0.114120
4.39590 0.02430 6.93688 -0.019267 0.106833 -0.288541
2.20722 2.49882 9.84686 0.030347 -0.034630 0.112453
10.09811 1.14087 8.94516 0.078216 -0.044401 0.014884
8.59012 8.92705 4.22005 -0.014274 0.029231 -0.060552
6.10615 1.65676 2.12186 0.214241 -0.207399 -0.063002
9.94958 7.09498 0.74900 -0.087041 0.131101 -0.026560
8.82961 3.45829 7.32384 0.070833 -0.226863 -0.026147
6.12876 2.46286 6.95652 0.201588 -0.286685 -0.014755
1.54784 2.13852 2.42563 -0.283708 -0.203412 0.116205
5.85625 8.22753 5.39080 0.040511 0.258985 -0.017106
0.27796 9.50797 6.52632 0.152293 0.260511 -0.191155
5.03634 8.92082 2.57175 -0.006410 -0.009272 -0.009443
0.27372 6.93339 7.82143 0.051627 -0.036612 0.121091
8.21838 5.95238 3.28338 0.388862 0.177530 0.133961
9.33781 1.34729 1.84934 -0.074225 -0.076925 0.011916
6.25949 7.45994 9.32795 0.001621 0.029007 -0.003204
4.95466 4.69767 1.29872 0.308861 -0.010300 0.138648
2.05208 0.88606 3.44557 -0.042149 0.124220 -0.059286
2.42289 1.69230 1.09997 0.021470 -0.032183 -0.270244
3.60136 3.31389 9.45736 0.012985 0.213337 -0.007768
6.04070 8.10244 1.59747 0.105097 -0.038303 -0.061896
6.33193 6.69108 5.54934 -0.034434 0.013006 -0.031421
4.23248 0.40813 8.53000 -0.119257 -0.055220 0.100390
5.16988 1.66231 0.76460 -0.004450 0.049087 0.111443
8.14795 7.57976 3.41867 -0.008889 -0.118803 0.056020
6.05867 2.35677 8.59029 -0.048886 0.018759 -0.086818
5.42852 1.14920 6.33162 0.056025 0.000197 0.137117
0.53024 6.66403 9.45357 -0.077032 0.026988 -0.249045
1.55927 1.44462 8.78599 0.006435 -0.009196 -0.088136
1.49740 4.74361 4.36605 0.327339 -0.107578 0.345251
3.77408 4.63104 3.63256 0.112325 0.056139 0.381447
8.80396 6.87823 7.69649 -0.002288 -0.077518 0.009373
1.04237 7.89986 1.50551 0.006374 -0.101907 0.025881
7.72713 2.44024 6.56158 -0.279042 0.124702 0.026117
9.36422 2.56657 8.61751 -0.097315 0.226000 -0.110706
6.66922 5.32026 3.19028 -0.082454 -0.169108 0.003473
4.91027 8.24726 4.05905 -0.132232 -0.020333 -0.059715
4.99681 8.64369 6.78396 0.020914 -0.257368 0.103337
9.81899 8.60816 5.27614 0.008819 -0.025326 0.034030
3.51844 8.84487 1.94888 0.057801 0.012658 -0.052645
5.78741 0.20237 2.80201 -0.060545 -0.041946 -0.067388
0.82776 5.80646 6.72986 -0.083641 -0.144927 -0.040958
10.01047 3.48938 6.14262 0.015756 0.205697 0.035004
9.09676 5.44107 4.61553 0.082875 -0.149320 -0.029770
2.79754 2.78704 5.00163 0.061256 -0.019827 0.168158
9.81423 0.73391 0.36915 -0.037195 -0.020663 -0.226127
3.84050 6.13148 9.43633 -0.017474 -0.111528 0.055615
8.65916 8.21008 0.48913 -0.023548 -0.031235 -0.028402
3.20089 0.01125 5.74649 -0.201703 0.094548 -0.200590
1.23273 8.32978 7.37076 -0.037481 0.004032 0.049572
5.61886 2.79353 3.27546 -0.006839 0.267512 0.050706
7.75842 2.02783 1.62905 -0.264235 0.069460 0.036913
0.79367 0.90319 5.93090 -0.030002 0.058841 -0.046059
2.14262 4.69184 0.94731 0.114327 0.063468 -0.078855
6.81858 10.03636 9.57305 0.071759 0.005306 0.026352
5.28993 4.02013 6.33790 0.037102 0.066993 0.030814
9.32667 0.15171 3.23671 -0.065705 -0.113244 0.009839
1.17096 3.97221 0.10619 -0.084699 -0.021265 -0.021341
9.32326 10.02994 7.87655 -0.042431 -0.003726 -0.039681
7.19042 9.44368 5.27175 -0.012563 -0.091001 -0.077857
9.30618 5.64094 1.77001 -0.140236 -0.036672 0.062158
2.68135 3.98563 4.26936 0.372775 0.472122 -0.085381
2.91388 6.32565 9.04198 -0.023373 0.076542 -0.068071
9.07535 9.15058 0.38933 0.029338 -0.063348 -0.001643
3.15884 9.29237 5.21141 0.015108 0.186942 0.059445
2.01231 7.97284 6.81048 0.008601 -0.012957 -0.032728
4.99262 2.46115 4.01470 -0.029006 -0.105611 -0.117826
7.72827 2.70382 0.85377 -0.003312 -0.023643 -0.009590
0.09702 1.65191 5.98663 0.037228 -0.085970 -0.025495
1.83165 5.56430 1.37625 -0.075086 -0.130027 0.097109
6.99215 9.70278 8.54021 0.003597 -0.028569 0.010226
9.36383 0.88753 4.07069 0.029225 -0.000281 -0.008426
0.83620 4.52607 9.38116 -0.021747 0.001288 0.012310
8.45422 0.41514 7.49305 0.019279 -0.002909 -0.029722
7.56577 9.58883 6.28544 0.030470 0.057911 0.051842
0.00703 5.06323 2.14703 -0.164281 -0.020195 0.028959
7.67398 0.50892 9.83584 -0.071580 -0.022629 0.002186
0.21416 9.96332 3.22655 0.022116 -0.011008 -0.029707
0.27009 3.72106 0.67858 -0.038711 -0.051560 -0.049934
8.97431 9.16253 8.44019 0.005112 -0.026791 0.045266
6.74078 0.21489 4.93427 0.063866 0.082808 -0.039597
8.76421 5.00178 1.06159 -0.073035 -0.129145 -0.169756
5.28672 4.07281 7.46958 0.141142 0.150192 0.036809
6.27911 3.96141 5.80247 0.139445 0.050527 0.074488
-----------------------------------------------------------------------------------
total drift: -0.000505 -0.003889 0.048940
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -627.0142112585 eV
energy without entropy= -626.9598817427 energy(sigma->0) = -626.99610142
d Force = 0.7665545E-01[ 0.502E-01, 0.103E+00] d Energy = 0.7975152E-01-0.310E-02
d Force = 0.1113816E+01[ 0.116E+01, 0.106E+01] d Ewald = 0.1113136E+01 0.680E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.079752 1 .order -0.076655 -0.103123 -0.050188
(g-gl).g = 0.332E+00 g.g = 0.336E+00 gl.gl = 0.249E+00
g(Force) = 0.336E+00 g(Stress)= 0.000E+00 ortho =-0.370E-02
gamma = 1.33338
trial = 0.31166
opt step = 0.50063 (harmonic = 0.60715) maximal distance =0.03580453
next E = -627.030117 (d E = -0.09566)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.1435547E-01 (-0.4252911E+00)
number of electron 378.9999836 magnetization
augmentation part 18.6727918 magnetization
free energy = -0.627028568630E+03 energy without entropy= -0.626973245014E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 2) ---------------------------------------
eigenvalue-minimisations : 4434
total energy-change (2. order) :-0.8183618E-02 (-0.9620629E-02)
number of electron 378.9999836 magnetization
augmentation part 18.6724479 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8712
0.8712
free energy = -0.627036752248E+03 energy without entropy= -0.626981322738E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 3) ---------------------------------------
eigenvalue-minimisations : 4497
total energy-change (2. order) : 0.7589244E-03 (-0.1800194E-03)
number of electron 378.9999836 magnetization
augmentation part 18.6719054 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4659
1.0120 1.9197
free energy = -0.627035993324E+03 energy without entropy= -0.626980528735E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 4) ---------------------------------------
eigenvalue-minimisations : 4452
total energy-change (2. order) : 0.3003343E-03 (-0.1972853E-03)
number of electron 378.9999836 magnetization
augmentation part 18.6717026 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2712
2.0476 0.9004 0.8656
free energy = -0.627035692989E+03 energy without entropy= -0.626980193755E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 5) ---------------------------------------
eigenvalue-minimisations : 4425
total energy-change (2. order) :-0.1946037E-04 (-0.5631977E-04)
number of electron 378.9999836 magnetization
augmentation part 18.6715039 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1565
2.1702 0.8604 0.8604 0.7350
free energy = -0.627035712450E+03 energy without entropy= -0.626980208844E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 6) ---------------------------------------
eigenvalue-minimisations : 4353
total energy-change (2. order) : 0.9456140E-05 (-0.1350247E-04)
number of electron 378.9999836 magnetization
augmentation part 18.6714859 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2217
2.3149 1.0350 1.0350 0.8618 0.8618
free energy = -0.627035702994E+03 energy without entropy= -0.626980196597E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 7) ---------------------------------------
eigenvalue-minimisations : 2787
total energy-change (2. order) : 0.3164056E-05 (-0.9441170E-06)
number of electron 378.9999836 magnetization
augmentation part 18.6714859 magnetization
free energy = -0.627035699830E+03 energy without entropy= -0.626980191001E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7089 0.6991 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.7812 2 -84.8629 3 -86.7020 4 -86.0138 5 -86.4114
6 -86.0431 7 -86.3813 8 -87.1227 9 -86.5827 10 -87.0379
11 -87.0150 12 -86.3072 13 -86.5550 14 -85.8461 15 -86.6224
16 -86.5323 17 -86.3557 18 -86.8369 19 -85.8637 20 -86.5836
21 -85.8827 22 -86.9384 23 -86.6790 24 -86.8284 25 -86.1920
26 -73.0967 27 -72.9264 28 -72.5095 29 -72.3796 30 -72.6985
31 -72.6471 32 -72.9717 33 -73.0719 34 -72.6296 35 -72.4701
36 -72.6785 37 -72.9518 38 -72.5626 39 -72.7022 40 -72.7158
41 -72.5388 42 -72.1340 43 -72.6909 44 -72.6782 45 -72.5744
46 -72.8202 47 -72.8991 48 -73.2682 49 -72.1686 50 -72.6000
51 -72.8752 52 -72.6900 53 -72.6978 54 -72.6552 55 -72.8090
56 -72.9445 57 -65.5845 58 -64.8439 59 -65.0214 60 -64.7826
61 -64.8618 62 -65.2126 63 -64.5624 64 -65.3148 65 -50.0740
66 -50.6260 67 -50.1071 68 -50.8361 69 -49.9818 70 -49.7852
71 -50.2436 72 -30.8538 73 -36.3764 74 -35.6778 75 -36.0028
76 -35.7644 77 -35.7178 78 -36.0247 79 -35.4895 80 -35.7886
81 -34.5662 82 -34.4152 83 -33.8502 84 -34.4477 85 -34.3472
86 -34.2455 87 -34.4410 88 -34.2839 89 -34.1693 90 -34.2973
91 -34.0923 92 -34.2043 93 -36.2334 94 -36.2572
E-fermi : 4.2526 XC(G=0): -9.0600 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2739 2.00000
2 -17.9603 2.00000
3 -17.9012 2.00000
4 -17.7480 2.00000
5 -17.6451 2.00000
6 -17.5948 2.00000
7 -17.4721 2.00000
8 -17.4257 2.00000
9 -17.2869 2.00000
10 -17.1691 2.00000
11 -17.1597 2.00000
12 -17.1116 2.00000
13 -17.0691 2.00000
14 -16.9480 2.00000
15 -16.8728 2.00000
16 -16.7928 2.00000
17 -16.7449 2.00000
18 -16.7011 2.00000
19 -16.6529 2.00000
20 -16.5893 2.00000
21 -16.5146 2.00000
22 -16.4867 2.00000
23 -16.4093 2.00000
24 -16.3708 2.00000
25 -16.3364 2.00000
26 -16.2937 2.00000
27 -16.2402 2.00000
28 -16.1880 2.00000
29 -16.1449 2.00000
30 -16.0980 2.00000
31 -15.8390 2.00000
32 -14.1321 2.00000
33 -13.5257 2.00000
34 -13.4544 2.00000
35 -13.3029 2.00000
36 -13.0188 2.00000
37 -12.9030 2.00000
38 -12.8227 2.00000
39 -12.5106 2.00000
40 -11.3948 2.00000
41 -10.0306 2.00000
42 -9.9054 2.00000
43 -9.4731 2.00000
44 -9.4002 2.00000
45 -9.2178 2.00000
46 -8.5578 2.00000
47 -7.6281 2.00000
48 -7.4286 2.00000
49 -7.0311 2.00000
50 -6.8682 2.00000
51 -6.7948 2.00000
52 -6.6836 2.00000
53 -6.5549 2.00000
54 -6.4666 2.00000
55 -6.3549 2.00000
56 -6.2363 2.00000
57 -6.1744 2.00000
58 -5.9069 2.00000
59 -5.7853 2.00000
60 -5.6249 2.00000
61 -5.5126 2.00000
62 -5.4391 2.00000
63 -5.3317 2.00000
64 -5.1831 2.00000
65 -4.9422 2.00000
66 -4.8705 2.00000
67 -4.8388 2.00000
68 -4.7695 2.00000
69 -4.7020 2.00000
70 -4.6419 2.00000
71 -4.5837 2.00000
72 -4.5040 2.00000
73 -4.4468 2.00000
74 -4.3083 2.00000
75 -4.2348 2.00000
76 -4.1653 2.00000
77 -4.1192 2.00000
78 -4.0358 2.00000
79 -3.9806 2.00000
80 -3.8794 2.00000
81 -3.7766 2.00000
82 -3.7451 2.00000
83 -3.7216 2.00000
84 -3.6153 2.00000
85 -3.5491 2.00000
86 -3.5294 2.00000
87 -3.4878 2.00000
88 -3.4167 2.00000
89 -3.3726 2.00000
90 -3.3504 2.00000
91 -3.2815 2.00000
92 -3.2041 2.00000
93 -3.1420 2.00000
94 -3.0570 2.00000
95 -2.9278 2.00000
96 -2.8735 2.00000
97 -2.8418 2.00000
98 -2.7766 2.00000
99 -2.7248 2.00000
100 -2.6133 2.00000
101 -2.5821 2.00000
102 -2.5301 2.00000
103 -2.4571 2.00000
104 -2.4498 2.00000
105 -2.3359 2.00000
106 -2.2649 2.00000
107 -2.2241 2.00000
108 -2.1565 2.00000
109 -2.0523 2.00000
110 -2.0223 2.00000
111 -1.9744 2.00000
112 -1.9315 2.00000
113 -1.8474 2.00000
114 -1.7885 2.00000
115 -1.7060 2.00000
116 -1.6357 2.00000
117 -1.5898 2.00000
118 -1.5696 2.00000
119 -1.4979 2.00000
120 -1.4677 2.00000
121 -1.4235 2.00000
122 -1.4045 2.00000
123 -1.3303 2.00000
124 -1.3088 2.00000
125 -1.2213 2.00000
126 -1.2071 2.00000
127 -1.1777 2.00000
128 -1.1271 2.00000
129 -1.1186 2.00000
130 -1.0831 2.00000
131 -0.9525 2.00000
132 -0.9358 2.00000
133 -0.9054 2.00000
134 -0.8570 2.00000
135 -0.8365 2.00000
136 -0.7583 2.00000
137 -0.7502 2.00000
138 -0.6880 2.00000
139 -0.6704 2.00000
140 -0.5811 2.00000
141 -0.5536 2.00000
142 -0.5239 2.00000
143 -0.4810 2.00000
144 -0.4766 2.00000
145 -0.4042 2.00000
146 -0.3948 2.00000
147 -0.3494 2.00000
148 -0.3295 2.00000
149 -0.3126 2.00000
150 -0.2681 2.00000
151 -0.2343 2.00000
152 -0.2234 2.00000
153 -0.1312 2.00000
154 -0.1094 2.00000
155 -0.0201 2.00000
156 -0.0041 2.00000
157 0.0402 2.00000
158 0.1128 2.00000
159 0.1601 2.00000
160 0.1661 2.00000
161 0.2106 2.00000
162 0.2882 2.00000
163 0.3204 2.00000
164 0.3453 2.00000
165 0.3588 2.00000
166 0.4472 2.00000
167 0.5194 2.00000
168 0.5566 2.00000
169 0.5718 2.00000
170 0.6210 2.00000
171 0.6569 2.00000
172 0.6951 2.00000
173 0.7375 2.00000
174 0.8461 2.00000
175 0.9328 2.00000
176 0.9567 2.00000
177 1.0476 2.00000
178 1.1497 2.00000
179 1.3325 2.00000
180 1.4715 2.00000
181 1.5447 2.00000
182 1.6327 2.00000
183 1.6908 2.00000
184 1.7314 2.00000
185 1.9880 2.00000
186 2.0249 2.00000
187 2.4685 2.00000
188 2.8193 2.00000
189 3.6431 2.00014
190 4.2589 0.94684
191 5.2016 -0.00000
192 6.0736 -0.00000
193 6.1581 -0.00000
194 6.5397 -0.00000
195 7.0024 -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 -3970.25149 -4419.22741 -3479.51636 166.80473 -198.89654 55.82585
Hartree 2698.81173 2403.99296 3031.21844 -161.28176 -104.31857 33.77299
E(xc) -1640.40379 -1640.49190 -1640.83012 0.39823 -0.34037 -0.00056
Local -3966.56056 -3218.87653 -4782.16851 26.16031 299.07161 -84.12862
n-local -100.65799 -107.72550 -98.33364 15.43555 -3.19608 -0.63817
augment 89.57637 90.86278 87.14795 -3.42742 -0.33825 -0.41246
Kinetic 6403.20365 6421.73932 6402.66618 -59.30058 12.92541 -6.18365
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.9044269 7.6513781 -2.4383918 -15.2109450 4.9072109 -1.7646154
in kB -13.6030230 11.6887784 -3.7250572 -23.2372994 7.4965973 -2.6957495
external PRESSURE = -1.8797673 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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0.726E+01 0.472E+02 0.138E+02 -.821E+01 -.443E+02 -.127E+02 0.784E+00 -.291E+01 -.982E+00 -.561E-02 0.728E-03 -.393E-02
-.251E+00 -.304E+02 -.719E+01 0.316E+00 0.307E+02 0.732E+01 0.107E+00 0.121E-01 -.157E+00 0.159E-02 0.238E-02 0.451E-02
0.447E+02 -.220E+02 0.337E+02 -.511E+02 0.235E+02 -.363E+02 0.638E+01 -.142E+01 0.252E+01 0.291E-03 -.233E-03 -.111E-02
-.262E+02 -.378E+02 0.124E+01 0.291E+02 0.439E+02 -.186E+01 -.279E+01 -.617E+01 0.614E+00 -.884E-03 -.534E-03 -.780E-03
0.167E+02 0.664E+02 0.301E+02 -.170E+02 -.722E+02 -.337E+02 0.259E+00 0.589E+01 0.363E+01 0.589E-03 -.255E-04 0.111E-02
-.627E+02 0.295E+02 0.308E+02 0.680E+02 -.318E+02 -.346E+02 -.537E+01 0.234E+01 0.374E+01 -.761E-05 -.681E-03 0.812E-03
0.256E+02 0.187E+02 -.456E+02 -.299E+02 -.211E+02 0.507E+02 0.426E+01 0.228E+01 -.516E+01 0.139E-02 0.247E-03 0.150E-02
-.707E+01 -.595E+02 0.396E+02 0.689E+01 0.641E+02 -.448E+02 0.171E+00 -.456E+01 0.522E+01 -.142E-03 0.702E-03 -.141E-02
0.385E+02 -.333E+02 0.836E+01 -.431E+02 0.385E+02 -.802E+01 0.467E+01 -.528E+01 -.363E+00 -.780E-03 0.261E-03 0.960E-03
0.134E+02 -.566E+02 -.363E+02 -.156E+02 0.624E+02 0.396E+02 0.208E+01 -.602E+01 -.313E+01 -.501E-03 0.144E-03 -.118E-02
-.833E+01 0.177E+02 0.407E+02 0.922E+01 -.193E+02 -.457E+02 -.878E+00 0.164E+01 0.500E+01 0.149E-03 -.453E-03 -.439E-03
0.715E+01 -.416E+02 -.239E+02 -.690E+01 0.450E+02 0.277E+02 -.221E+00 -.337E+01 -.387E+01 -.857E-03 -.795E-04 0.802E-03
0.167E+02 -.198E+02 0.392E+02 -.185E+02 0.226E+02 -.437E+02 0.179E+01 -.284E+01 0.448E+01 -.104E-02 0.387E-03 -.119E-02
0.321E+02 -.114E+02 0.170E+02 -.364E+02 0.142E+02 -.190E+02 0.431E+01 -.276E+01 0.193E+01 -.678E-03 0.349E-03 0.132E-03
-.157E+02 -.579E+01 -.382E+02 0.176E+02 0.658E+01 0.433E+02 -.190E+01 -.737E+00 -.504E+01 -.222E-03 -.173E-03 0.749E-03
-.248E+02 0.266E+02 -.163E+02 0.289E+02 -.294E+02 0.182E+02 -.417E+01 0.282E+01 -.191E+01 -.118E-02 0.270E-03 -.532E-03
-.286E+02 -.225E+02 -.881E+01 0.328E+02 0.256E+02 0.101E+02 -.426E+01 -.316E+01 -.132E+01 -.283E-03 -.175E-03 -.938E-03
-.343E+02 0.176E+02 0.602E+01 0.394E+02 -.192E+02 -.601E+01 -.506E+01 0.162E+01 -.417E-01 -.112E-02 -.148E-03 -.328E-05
0.508E+02 0.348E+01 -.269E+02 -.555E+02 -.473E+01 0.297E+02 0.461E+01 0.120E+01 -.280E+01 -.120E-02 0.438E-03 -.133E-02
0.115E+02 0.320E+02 -.174E+02 -.134E+02 -.365E+02 0.203E+02 0.183E+01 0.445E+01 -.282E+01 -.773E-03 -.699E-03 -.142E-03
0.164E+01 -.442E+02 0.171E+02 -.391E+01 0.491E+02 -.188E+02 0.233E+01 -.488E+01 0.171E+01 0.311E-03 -.146E-03 0.128E-02
0.276E+02 0.330E+02 0.293E+02 -.303E+02 -.363E+02 -.329E+02 0.268E+01 0.313E+01 0.351E+01 -.107E-02 0.380E-03 -.149E-02
0.196E+02 -.221E+02 -.348E+02 -.203E+02 0.225E+02 0.397E+02 0.871E+00 -.241E+00 -.477E+01 0.939E-03 0.142E-03 -.163E-03
-.261E+02 -.671E+01 0.303E+02 0.303E+02 0.648E+01 -.333E+02 -.398E+01 0.258E+00 0.299E+01 0.279E-03 0.183E-03 0.167E-02
-----------------------------------------------------------------------------------------------
0.709E+02 -.101E+03 -.299E+02 -.266E-12 0.118E-12 -.256E-12 -.709E+02 0.101E+03 0.299E+02 0.157E-01 0.142E-01 0.254E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.17845 6.62431 8.51966 0.024404 -0.091856 0.052107
7.95261 5.43245 8.23233 0.185956 0.115371 0.057110
3.71246 4.70239 0.24472 -0.060790 -0.122835 0.214290
2.13224 8.25107 2.71701 0.004608 0.005356 0.099293
6.96497 8.42417 0.28078 0.013011 0.077884 0.223320
6.22038 5.62139 6.77194 -0.191202 -0.006336 -0.126618
2.20678 1.23652 5.05423 0.065439 0.023556 -0.036650
5.28532 4.42966 2.90219 -0.617140 -0.015178 0.315045
5.46561 1.07527 9.44078 0.107300 0.094861 0.091574
0.27079 4.91794 5.44496 0.095293 0.202144 -0.291319
4.39444 0.02447 6.93751 -0.036280 0.062428 -0.301796
2.20790 2.49965 9.84468 0.027927 -0.059902 0.156347
10.09719 1.14252 8.94413 0.113354 -0.032695 0.037721
8.58916 8.92759 4.22138 0.041919 0.004542 -0.124844
6.10532 1.65302 2.12089 0.232662 -0.089879 -0.012940
9.94893 7.09372 0.74764 -0.065590 0.142652 -0.001940
8.82852 3.46238 7.32294 0.077336 -0.351481 -0.064838
6.12777 2.46257 6.95482 0.204864 -0.379691 0.023270
1.53718 2.13066 2.41737 -0.243552 -0.158656 0.198868
5.85636 8.22923 5.39106 -0.023179 0.274461 -0.065660
0.27836 9.50908 6.52644 0.190170 0.267006 -0.197876
5.03542 8.92069 2.57255 -0.012157 -0.032142 -0.051004
0.27315 6.93282 7.82118 0.092933 -0.004430 0.106195
8.21753 5.95307 3.28430 0.350694 0.106377 0.074765
9.33558 1.34439 1.84762 -0.081389 -0.027891 0.034787
6.25817 7.46124 9.32985 -0.047506 -0.048480 -0.086296
4.95147 4.69963 1.30459 0.217416 -0.009381 -0.022084
2.05390 0.88958 3.44526 -0.066386 0.099807 -0.060922
2.42441 1.69166 1.09714 0.005971 -0.036497 -0.281947
3.60240 3.31524 9.45815 0.002275 0.207566 -0.036041
6.04258 8.10289 1.59933 0.094979 -0.031618 -0.055812
6.33153 6.69368 5.54978 -0.014894 -0.032349 -0.027340
4.23102 0.40647 8.53187 -0.115451 -0.060202 0.067077
5.17063 1.66362 0.76520 -0.021171 0.014754 0.013820
8.14667 7.57783 3.42096 0.005042 -0.035012 0.083899
6.05699 2.35630 8.59003 -0.039997 0.026984 -0.129948
5.43145 1.14414 6.33325 0.072757 0.053555 0.146678
0.53200 6.66385 9.45258 -0.105827 0.030260 -0.238747
1.55924 1.44420 8.78595 -0.010076 -0.009456 -0.112008
1.50538 4.74774 4.37199 0.229424 -0.118715 0.430708
3.77172 4.62944 3.63570 0.408613 0.127382 0.273880
8.80369 6.87728 7.69350 -0.032604 -0.104749 0.038468
1.04217 7.89651 1.50704 -0.030750 -0.113847 -0.019286
7.72567 2.44062 6.55945 -0.226909 0.174827 0.056277
9.36537 2.56878 8.61481 -0.113010 0.231934 -0.108858
6.66511 5.32152 3.19841 0.000075 -0.163598 -0.014437
4.90752 8.24927 4.05972 -0.102481 -0.034742 -0.017902
4.99442 8.64209 6.78208 0.000794 -0.216741 0.133681
9.82045 8.60984 5.27542 -0.014851 -0.033141 0.041526
3.51814 8.84540 1.94758 0.068746 0.008082 -0.053097
5.78637 0.20189 2.80217 -0.059115 -0.076308 -0.051199
0.82968 5.80774 6.72938 -0.109733 -0.145788 -0.009246
10.01184 3.48910 6.14193 -0.042119 0.191883 0.091589
9.09966 5.43646 4.60964 0.090569 -0.145020 0.030065
2.80400 2.78591 5.00280 0.045888 0.044723 0.162257
9.81397 0.73522 0.36817 -0.051566 -0.051071 -0.283263
3.84098 6.13271 9.43675 -0.007649 -0.087759 0.007107
8.65970 8.21105 0.49109 -0.012844 -0.053755 -0.045343
3.20069 0.01561 5.74424 -0.129804 0.055190 -0.103000
1.23411 8.32943 7.37040 -0.041587 0.009423 0.025276
5.61909 2.79061 3.27847 0.018311 0.194219 0.012760
7.75708 2.02990 1.62948 -0.241786 0.023254 0.057023
0.79391 0.90532 5.92910 -0.033343 -0.027526 -0.007030
2.14248 4.69047 0.94799 0.033590 0.115731 -0.078997
6.81900 10.03609 9.57541 0.054024 0.001946 -0.015003
5.29027 4.01623 6.33819 -0.024377 0.108141 -0.014925
9.32763 0.15168 3.23606 -0.107269 -0.162885 0.039049
1.16984 3.97123 0.10547 -0.066694 -0.000517 -0.019027
9.32404 10.03124 7.87723 -0.037098 -0.025592 -0.069083
7.18992 9.44465 5.26999 -0.015598 -0.051519 -0.044045
9.30287 5.64027 1.76742 -0.166428 -0.060991 0.054878
2.69395 3.99501 4.28287 0.173634 0.322491 -0.029869
2.91352 6.32537 9.04220 -0.002917 0.085883 -0.069722
9.07764 9.15037 0.38920 0.023302 -0.055549 -0.004816
3.15781 9.29752 5.21051 0.013710 0.138390 0.032346
2.01436 7.97280 6.80892 -0.030118 -0.003647 -0.010952
4.98925 2.45631 4.01425 -0.028397 -0.091520 -0.127268
7.72737 2.70403 0.85326 -0.008456 -0.014798 -0.019229
0.09721 1.65167 5.98534 -0.003448 -0.040762 -0.022925
1.82928 5.56176 1.38057 -0.055049 -0.175512 0.078358
6.99155 9.70216 8.54217 0.007533 -0.027273 0.013515
9.36448 0.88648 4.07103 0.031373 0.007169 -0.019947
0.83467 4.52575 9.38082 -0.016832 0.002556 0.017180
8.45547 0.41548 7.49258 0.000816 0.001634 -0.034097
7.56586 9.59012 6.28376 0.028359 0.053699 0.048974
0.00199 5.06296 2.14953 -0.158186 -0.022382 0.013494
7.67341 0.50972 9.83568 -0.053277 -0.013648 0.011608
0.21525 9.96357 3.22538 0.019693 -0.015727 -0.028395
0.26896 3.72029 0.67746 -0.038230 -0.057662 -0.043229
8.97606 9.16244 8.43890 -0.002196 -0.026538 0.056128
6.74433 0.21880 4.93322 0.062417 0.053184 -0.036817
8.76289 4.99889 1.05728 -0.056569 -0.101461 -0.130454
5.29101 4.07448 7.46695 0.130764 0.162144 0.117839
6.27986 3.96428 5.80798 0.205930 0.033263 0.017940
-----------------------------------------------------------------------------------
total drift: 0.020529 -0.004350 0.045256
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -627.0356998296 eV
energy without entropy= -626.9801910009 energy(sigma->0) = -627.01719689
d Force = 0.2149048E-01[ 0.126E-01, 0.304E-01] d Energy = 0.2148857E-01 0.191E-05
d Force = 0.7246358E+00[ 0.744E+00, 0.705E+00] d Ewald = 0.7244895E+00 0.146E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) : 0.3971320E-01 (-0.1701051E+01)
number of electron 378.9999855 magnetization
augmentation part 18.6730654 magnetization
free energy = -0.626995989792E+03 energy without entropy= -0.626940450841E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 2) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) :-0.3291796E-01 (-0.3844376E-01)
number of electron 378.9999855 magnetization
augmentation part 18.6735340 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8716
0.8716
free energy = -0.627028907751E+03 energy without entropy= -0.626973374877E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 3) ---------------------------------------
eigenvalue-minimisations : 4506
total energy-change (2. order) : 0.2976593E-02 (-0.7197132E-03)
number of electron 378.9999855 magnetization
augmentation part 18.6715088 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4721
1.0099 1.9343
free energy = -0.627025931159E+03 energy without entropy= -0.626970402303E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 4) ---------------------------------------
eigenvalue-minimisations : 4452
total energy-change (2. order) : 0.1164707E-02 (-0.7622163E-03)
number of electron 378.9999855 magnetization
augmentation part 18.6702582 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2775
2.0528 0.8899 0.8899
free energy = -0.627024766452E+03 energy without entropy= -0.626969242192E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 5) ---------------------------------------
eigenvalue-minimisations : 4425
total energy-change (2. order) :-0.8580514E-04 (-0.2185248E-03)
number of electron 378.9999855 magnetization
augmentation part 18.6699783 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1646
2.1765 0.8741 0.8741 0.7337
free energy = -0.627024852257E+03 energy without entropy= -0.626969329559E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 6) ---------------------------------------
eigenvalue-minimisations : 4425
total energy-change (2. order) : 0.3166979E-04 (-0.4997202E-04)
number of electron 378.9999855 magnetization
augmentation part 18.6700367 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2243
2.3171 1.0349 1.0349 0.8673 0.8673
free energy = -0.627024820587E+03 energy without entropy= -0.626969298369E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 7) ---------------------------------------
eigenvalue-minimisations : 3579
total energy-change (2. order) : 0.1098810E-04 (-0.3523672E-05)
number of electron 378.9999855 magnetization
augmentation part 18.6701035 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3416
2.6373 1.6494 1.1614 0.8102 0.8957 0.8957
free energy = -0.627024809599E+03 energy without entropy= -0.626969287452E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 8) ---------------------------------------
eigenvalue-minimisations : 3588
total energy-change (2. order) : 0.7406048E-05 (-0.2891199E-05)
number of electron 378.9999855 magnetization
augmentation part 18.6701035 magnetization
free energy = -0.627024802193E+03 energy without entropy= -0.626969280338E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7089 0.6991 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.8170 2 -84.9257 3 -86.6982 4 -85.9829 5 -86.4139
6 -86.1130 7 -86.3276 8 -87.1025 9 -86.5951 10 -87.0353
11 -87.0316 12 -86.2976 13 -86.5622 14 -85.8600 15 -86.6059
16 -86.5460 17 -86.3969 18 -86.8466 19 -85.7947 20 -86.5937
21 -85.8937 22 -86.9262 23 -86.6922 24 -86.8362 25 -86.1572
26 -73.1072 27 -72.8839 28 -72.4497 29 -72.3399 30 -72.7040
31 -72.6294 32 -73.0086 33 -73.0878 34 -72.6154 35 -72.4879
36 -72.6835 37 -72.9580 38 -72.5860 39 -72.6929 40 -72.6185
41 -72.5218 42 -72.1671 43 -72.6914 44 -72.6837 45 -72.5893
46 -72.8191 47 -72.8875 48 -73.2716 49 -72.1749 50 -72.5759
51 -72.8879 52 -72.7081 53 -72.7265 54 -72.6799 55 -72.7233
56 -72.9487 57 -65.5976 58 -64.8582 59 -65.0134 60 -64.7788
61 -64.8536 62 -65.2038 63 -64.5498 64 -65.2922 65 -50.0856
66 -50.6708 67 -50.1022 68 -50.8366 69 -49.9969 70 -49.8096
71 -50.2571 72 -30.7536 73 -36.3792 74 -35.6925 75 -36.0190
76 -35.7363 77 -35.6963 78 -36.0304 79 -35.5141 80 -35.7437
81 -34.5775 82 -34.4105 83 -33.8513 84 -34.4724 85 -34.3694
86 -34.2406 87 -34.4671 88 -34.2735 89 -34.1758 90 -34.3217
91 -34.1029 92 -34.1957 93 -36.3080 94 -36.3587
E-fermi : 4.3921 XC(G=0): -9.0595 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2796 2.00000
2 -17.9622 2.00000
3 -17.8803 2.00000
4 -17.7429 2.00000
5 -17.6499 2.00000
6 -17.5768 2.00000
7 -17.4739 2.00000
8 -17.3854 2.00000
9 -17.2902 2.00000
10 -17.1726 2.00000
11 -17.1609 2.00000
12 -17.1106 2.00000
13 -17.0787 2.00000
14 -16.9331 2.00000
15 -16.8705 2.00000
16 -16.7805 2.00000
17 -16.7469 2.00000
18 -16.7073 2.00000
19 -16.6479 2.00000
20 -16.5784 2.00000
21 -16.5104 2.00000
22 -16.4648 2.00000
23 -16.4047 2.00000
24 -16.3688 2.00000
25 -16.3258 2.00000
26 -16.2917 2.00000
27 -16.2233 2.00000
28 -16.2009 2.00000
29 -16.1407 2.00000
30 -16.0449 2.00000
31 -15.8596 2.00000
32 -14.1143 2.00000
33 -13.5307 2.00000
34 -13.4601 2.00000
35 -13.2914 2.00000
36 -13.0311 2.00000
37 -12.8853 2.00000
38 -12.8123 2.00000
39 -12.5101 2.00000
40 -11.5135 2.00000
41 -10.0495 2.00000
42 -9.9116 2.00000
43 -9.4926 2.00000
44 -9.3974 2.00000
45 -9.2364 2.00000
46 -8.5519 2.00000
47 -7.6245 2.00000
48 -7.4267 2.00000
49 -7.0406 2.00000
50 -6.8686 2.00000
51 -6.8041 2.00000
52 -6.6901 2.00000
53 -6.5172 2.00000
54 -6.4669 2.00000
55 -6.3572 2.00000
56 -6.2468 2.00000
57 -6.1875 2.00000
58 -5.9021 2.00000
59 -5.8009 2.00000
60 -5.6120 2.00000
61 -5.5125 2.00000
62 -5.4244 2.00000
63 -5.3359 2.00000
64 -5.1854 2.00000
65 -4.9564 2.00000
66 -4.8668 2.00000
67 -4.8504 2.00000
68 -4.7652 2.00000
69 -4.7007 2.00000
70 -4.6412 2.00000
71 -4.5909 2.00000
72 -4.5078 2.00000
73 -4.4447 2.00000
74 -4.3139 2.00000
75 -4.2284 2.00000
76 -4.1538 2.00000
77 -4.1158 2.00000
78 -4.0315 2.00000
79 -3.9830 2.00000
80 -3.8840 2.00000
81 -3.7840 2.00000
82 -3.7421 2.00000
83 -3.7168 2.00000
84 -3.6172 2.00000
85 -3.5468 2.00000
86 -3.5322 2.00000
87 -3.4950 2.00000
88 -3.4172 2.00000
89 -3.3633 2.00000
90 -3.3473 2.00000
91 -3.2764 2.00000
92 -3.1960 2.00000
93 -3.1245 2.00000
94 -3.0641 2.00000
95 -2.9298 2.00000
96 -2.8870 2.00000
97 -2.8195 2.00000
98 -2.7750 2.00000
99 -2.7285 2.00000
100 -2.6085 2.00000
101 -2.5780 2.00000
102 -2.5309 2.00000
103 -2.4526 2.00000
104 -2.4457 2.00000
105 -2.3355 2.00000
106 -2.2714 2.00000
107 -2.2226 2.00000
108 -2.1644 2.00000
109 -2.0446 2.00000
110 -2.0138 2.00000
111 -1.9751 2.00000
112 -1.9299 2.00000
113 -1.8579 2.00000
114 -1.7914 2.00000
115 -1.7196 2.00000
116 -1.6471 2.00000
117 -1.5932 2.00000
118 -1.5684 2.00000
119 -1.4945 2.00000
120 -1.4682 2.00000
121 -1.4259 2.00000
122 -1.3891 2.00000
123 -1.3313 2.00000
124 -1.2997 2.00000
125 -1.2276 2.00000
126 -1.1935 2.00000
127 -1.1783 2.00000
128 -1.1342 2.00000
129 -1.1171 2.00000
130 -1.0783 2.00000
131 -0.9535 2.00000
132 -0.9413 2.00000
133 -0.8957 2.00000
134 -0.8555 2.00000
135 -0.8309 2.00000
136 -0.7571 2.00000
137 -0.7425 2.00000
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band No. band energies occupation
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118 -1.5816 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
18.816 26.254 0.011 0.013 -0.003 0.021 0.024 -0.005
26.254 36.637 0.016 0.018 -0.004 0.030 0.033 -0.007
0.011 0.016 4.235 -0.002 -0.001 7.894 -0.004 -0.001
0.013 0.018 -0.002 4.228 0.002 -0.004 7.882 0.004
-0.003 -0.004 -0.001 0.002 4.233 -0.001 0.004 7.892
0.021 0.030 7.894 -0.004 -0.001 14.727 -0.007 -0.003
0.024 0.033 -0.004 7.882 0.004 -0.007 14.704 0.007
-0.005 -0.007 -0.001 0.004 7.892 -0.003 0.007 14.722
total augmentation occupancy for first ion, spin component: 1
9.048 -4.455 0.749 2.672 0.783 -0.313 -0.959 -0.336
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0.749 -0.626 2.984 1.108 1.850 -0.875 -0.350 -0.665
2.672 -1.919 1.108 4.297 -0.324 -0.357 -1.159 0.039
0.783 -0.522 1.850 -0.324 5.142 -0.666 0.036 -1.618
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-0.959 0.599 -0.350 -1.159 0.036 0.116 0.344 0.009
-0.336 0.213 -0.665 0.039 -1.618 0.239 0.009 0.529
------------------------ 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 -3961.95132 -4416.80023 -3491.81315 170.57944 -206.07828 55.18864
Hartree 2703.44051 2402.64095 3026.58791 -159.44429 -105.68773 33.59896
E(xc) -1640.41426 -1640.57073 -1640.88643 0.40350 -0.32354 -0.02349
Local -3979.09752 -3219.59622 -4765.97729 21.06472 307.11413 -83.60719
n-local -100.83825 -107.09883 -98.70035 15.35439 -3.78137 -0.38041
augment 89.51766 90.81472 87.19895 -3.41642 -0.27613 -0.43532
Kinetic 6402.85162 6421.90151 6403.72629 -59.41732 13.76799 -6.30142
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.1138912 8.6688556 -2.4864064 -14.8759953 4.7350641 -1.9602187
in kB -13.9230153 13.2431478 -3.7984076 -22.7256070 7.2336138 -2.9945667
external PRESSURE = -1.4927584 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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-.591E+02 -.872E+02 -.460E+02 0.596E+02 0.837E+02 0.551E+02 -.683E+00 0.342E+01 -.900E+01 -.481E-03 0.140E-02 -.377E-02
0.109E+02 -.115E+02 0.265E+01 -.575E+01 0.795E+01 0.741E+00 -.516E+01 0.332E+01 -.333E+01 -.384E-02 -.571E-04 0.422E-02
0.165E+02 -.839E+02 -.908E+02 -.106E+02 0.753E+02 0.102E+03 -.596E+01 0.878E+01 -.111E+02 -.127E-03 0.420E-03 -.497E-02
-.482E+01 0.190E+02 -.129E+01 0.199E+01 -.198E+02 0.421E+01 0.285E+01 0.794E+00 -.301E+01 0.104E-02 -.610E-03 -.336E-02
0.930E+02 -.565E+02 0.226E+02 -.112E+03 0.563E+02 -.330E+02 0.187E+02 0.364E+00 0.103E+02 0.239E-02 0.205E-02 0.391E-02
0.158E+02 -.243E+02 0.192E+02 -.204E+02 0.214E+02 -.226E+02 0.441E+01 0.256E+01 0.349E+01 -.258E-02 -.137E-02 0.121E-02
0.933E+02 -.174E+02 0.302E+02 -.959E+02 0.134E+02 -.344E+02 0.258E+01 0.402E+01 0.416E+01 -.218E-02 0.163E-02 -.367E-02
0.578E+01 0.263E+02 -.619E+00 -.337E+01 -.271E+02 -.373E+00 -.244E+01 0.650E+00 0.867E+00 -.230E-02 -.766E-03 -.400E-03
-.300E+02 -.316E+02 -.677E+01 0.307E+02 0.307E+02 0.453E+01 -.769E+00 0.998E+00 0.226E+01 0.927E-03 -.969E-03 0.338E-02
0.798E+01 0.474E+02 0.143E+02 -.898E+01 -.446E+02 -.133E+02 0.786E+00 -.293E+01 -.963E+00 -.301E-02 0.497E-03 -.255E-02
0.133E+01 -.305E+02 -.150E+02 -.150E+01 0.307E+02 0.151E+02 -.110E+00 -.154E+00 0.293E-01 0.685E-03 0.246E-03 0.358E-02
0.446E+02 -.219E+02 0.336E+02 -.509E+02 0.234E+02 -.362E+02 0.636E+01 -.140E+01 0.251E+01 0.529E-03 -.219E-03 -.799E-03
-.265E+02 -.376E+02 0.153E+01 0.293E+02 0.437E+02 -.218E+01 -.282E+01 -.617E+01 0.641E+00 -.616E-03 -.560E-03 -.840E-03
0.168E+02 0.666E+02 0.302E+02 -.171E+02 -.725E+02 -.339E+02 0.271E+00 0.594E+01 0.365E+01 0.374E-03 -.521E-03 0.100E-02
-.623E+02 0.293E+02 0.308E+02 0.676E+02 -.316E+02 -.344E+02 -.534E+01 0.231E+01 0.372E+01 -.204E-03 -.310E-03 0.796E-03
0.259E+02 0.189E+02 -.449E+02 -.302E+02 -.213E+02 0.499E+02 0.430E+01 0.230E+01 -.510E+01 0.536E-03 0.100E-03 0.122E-02
-.712E+01 -.595E+02 0.398E+02 0.693E+01 0.641E+02 -.451E+02 0.166E+00 -.456E+01 0.525E+01 -.124E-03 0.632E-03 -.130E-02
0.389E+02 -.334E+02 0.832E+01 -.437E+02 0.388E+02 -.796E+01 0.474E+01 -.532E+01 -.375E+00 -.106E-02 0.373E-03 0.936E-03
0.137E+02 -.560E+02 -.367E+02 -.158E+02 0.617E+02 0.399E+02 0.209E+01 -.594E+01 -.315E+01 -.467E-03 -.904E-04 -.100E-02
-.837E+01 0.178E+02 0.407E+02 0.925E+01 -.194E+02 -.457E+02 -.865E+00 0.163E+01 0.499E+01 0.124E-03 -.301E-03 -.525E-03
0.711E+01 -.415E+02 -.238E+02 -.685E+01 0.449E+02 0.277E+02 -.220E+00 -.336E+01 -.388E+01 -.719E-03 -.217E-03 0.773E-03
0.168E+02 -.199E+02 0.390E+02 -.186E+02 0.227E+02 -.434E+02 0.179E+01 -.284E+01 0.447E+01 -.744E-03 0.405E-03 -.891E-03
0.322E+02 -.114E+02 0.170E+02 -.365E+02 0.141E+02 -.190E+02 0.431E+01 -.276E+01 0.194E+01 -.385E-03 0.102E-03 0.814E-04
-.159E+02 -.574E+01 -.383E+02 0.178E+02 0.652E+01 0.434E+02 -.190E+01 -.744E+00 -.503E+01 0.240E-04 -.167E-03 0.805E-03
-.250E+02 0.267E+02 -.165E+02 0.290E+02 -.296E+02 0.184E+02 -.415E+01 0.282E+01 -.196E+01 -.111E-02 0.339E-03 -.477E-03
-.287E+02 -.226E+02 -.860E+01 0.330E+02 0.258E+02 0.994E+01 -.428E+01 -.319E+01 -.131E+01 -.144E-03 -.131E-04 -.995E-03
-.344E+02 0.176E+02 0.602E+01 0.395E+02 -.193E+02 -.601E+01 -.506E+01 0.162E+01 -.415E-01 -.907E-03 -.232E-03 0.257E-03
0.508E+02 0.334E+01 -.271E+02 -.555E+02 -.460E+01 0.298E+02 0.462E+01 0.119E+01 -.281E+01 -.881E-03 0.489E-03 -.952E-03
0.116E+02 0.322E+02 -.174E+02 -.134E+02 -.367E+02 0.203E+02 0.182E+01 0.446E+01 -.280E+01 -.473E-03 -.453E-03 -.418E-03
0.119E+01 -.442E+02 0.171E+02 -.341E+01 0.491E+02 -.188E+02 0.228E+01 -.489E+01 0.169E+01 0.441E-03 -.344E-04 0.109E-02
0.274E+02 0.329E+02 0.291E+02 -.301E+02 -.360E+02 -.326E+02 0.263E+01 0.312E+01 0.349E+01 -.612E-03 0.349E-03 -.105E-02
0.194E+02 -.223E+02 -.355E+02 -.201E+02 0.228E+02 0.406E+02 0.845E+00 -.269E+00 -.484E+01 0.525E-03 0.495E-03 0.434E-03
-.264E+02 -.700E+01 0.302E+02 0.308E+02 0.675E+01 -.333E+02 -.406E+01 0.248E+00 0.299E+01 0.587E-03 0.459E-03 0.105E-02
-----------------------------------------------------------------------------------------------
0.738E+02 -.985E+02 -.310E+02 0.995E-13 0.130E-12 0.284E-12 -.738E+02 0.985E+02 0.311E+02 0.392E-02 -.121E-02 0.564E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.18368 6.61650 8.51475 0.030778 0.007261 0.200326
7.94456 5.42995 8.23027 0.271201 0.220582 0.039795
3.70411 4.70723 0.24066 0.270725 -0.181936 0.523532
2.13046 8.25216 2.71416 0.060728 0.018840 0.185548
6.96593 8.42315 0.28145 0.003972 0.115974 0.320917
6.22223 5.61493 6.76168 -0.242131 0.128667 -0.098027
2.20824 1.23976 5.05652 0.038331 0.242744 -0.258503
5.29465 4.41949 2.90198 -0.944141 0.141489 0.471457
5.46586 1.07221 9.43831 0.065139 0.171238 0.264372
0.26864 4.91735 5.45180 0.421102 0.236537 -0.638746
4.39154 0.02480 6.93878 -0.075470 -0.030983 -0.329361
2.20925 2.50131 9.84032 0.027895 -0.104631 0.234937
10.09535 1.14583 8.94205 0.185660 -0.007283 0.068855
8.58724 8.92867 4.22402 0.154217 -0.046319 -0.249930
6.10368 1.64555 2.11893 0.258879 0.143821 0.091140
9.94763 7.09121 0.74491 -0.021664 0.164994 0.045534
8.82634 3.47055 7.32114 0.100772 -0.587717 -0.137360
6.12578 2.46200 6.95141 0.198464 -0.575778 0.102329
1.51588 2.11493 2.40085 -0.135271 -0.071266 0.351244
5.85657 8.23263 5.39158 -0.150857 0.310363 -0.160565
0.27917 9.51129 6.52668 0.268578 0.281960 -0.210408
5.03358 8.92045 2.57416 -0.026688 -0.081509 -0.127654
0.27200 6.93168 7.82069 0.173189 0.057218 0.072107
8.21582 5.95447 3.28615 0.272524 -0.039854 -0.038562
9.33111 1.33861 1.84418 -0.105930 0.057398 0.073628
6.25553 7.46385 9.33367 -0.144412 -0.198352 -0.248277
4.94508 4.70353 1.31634 0.047419 -0.005198 -0.328511
2.05755 0.89663 3.44466 -0.120186 0.065925 -0.075149
2.42743 1.69038 1.09148 -0.032307 -0.040741 -0.293380
3.60447 3.31795 9.45974 -0.018581 0.196906 -0.093323
6.04633 8.10378 1.60304 0.077723 -0.017313 -0.043867
6.33075 6.69889 5.55068 0.024651 -0.122737 -0.016706
4.22809 0.40314 8.53560 -0.108500 -0.070970 0.004894
5.17215 1.66624 0.76641 -0.053165 -0.052222 -0.177488
8.14411 7.57399 3.42553 0.033066 0.134879 0.140370
6.05364 2.35534 8.58953 -0.021793 0.041699 -0.214502
5.43731 1.13401 6.33652 0.108296 0.155651 0.170340
0.53552 6.66349 9.45060 -0.162705 0.037324 -0.218858
1.55920 1.44336 8.78587 -0.043292 -0.010128 -0.159386
1.52134 4.75601 4.38388 0.038153 -0.140575 0.609717
3.76700 4.62624 3.64199 1.023031 0.293115 0.038008
8.80314 6.87538 7.68751 -0.088865 -0.158571 0.090758
1.04177 7.88982 1.51008 -0.105332 -0.139091 -0.111087
7.72277 2.44136 6.55518 -0.127541 0.271442 0.115350
9.36766 2.57320 8.60942 -0.142783 0.242661 -0.103938
6.65688 5.32405 3.21466 0.163122 -0.151007 -0.046709
4.90203 8.25330 4.06106 -0.042245 -0.063029 0.063508
4.98964 8.63890 6.77833 -0.036950 -0.134916 0.192848
9.82335 8.61321 5.27397 -0.062753 -0.047387 0.054616
3.51755 8.84647 1.94497 0.090968 -0.000775 -0.053965
5.78430 0.20093 2.80247 -0.055415 -0.146825 -0.017577
0.83354 5.81029 6.72844 -0.161032 -0.146958 0.057043
10.01459 3.48853 6.14056 -0.156632 0.159778 0.204231
9.10547 5.42724 4.59787 0.109736 -0.137883 0.146542
2.81692 2.78366 5.00515 0.021356 0.174527 0.160708
9.81346 0.73783 0.36621 -0.079131 -0.108717 -0.392450
3.84194 6.13517 9.43761 0.010339 -0.041639 -0.089337
8.66079 8.21299 0.49501 0.010455 -0.095684 -0.076834
3.20028 0.02433 5.73975 0.017807 -0.024141 0.091750
1.23687 8.32874 7.36967 -0.049440 0.020618 -0.022966
5.61955 2.78476 3.28451 0.068670 0.044116 -0.056836
7.75439 2.03404 1.63034 -0.189945 -0.067753 0.096583
0.79440 0.90957 5.92548 -0.039342 -0.199160 0.069568
2.14221 4.68774 0.94935 -0.132450 0.216389 -0.075889
6.81986 10.03553 9.58013 0.019837 -0.004242 -0.092655
5.29095 4.00843 6.33877 -0.147400 0.189106 -0.106378
9.32955 0.15161 3.23476 -0.184253 -0.255083 0.093938
1.16759 3.96927 0.10401 -0.028337 0.039625 -0.008666
9.32559 10.03382 7.87860 -0.031130 -0.068416 -0.126488
7.18893 9.44659 5.26647 -0.023460 0.031747 0.020858
9.29624 5.63894 1.76224 -0.216567 -0.110461 0.040834
2.71915 4.01376 4.30990 -0.286542 -0.016845 0.092288
2.91282 6.32480 9.04265 0.039001 0.105121 -0.073364
9.08222 9.14996 0.38896 0.011250 -0.041843 -0.011215
3.15575 9.30781 5.20871 0.011258 0.039974 -0.022636
2.01845 7.97273 6.80581 -0.106518 0.014617 0.032384
4.98250 2.44662 4.01334 -0.024878 -0.061542 -0.148163
7.72557 2.70445 0.85223 -0.018627 0.003013 -0.039744
0.09759 1.65119 5.98274 -0.085430 0.051038 -0.017781
1.82454 5.55668 1.38922 -0.013872 -0.266043 0.040717
6.99035 9.70092 8.54610 0.016019 -0.024984 0.020259
9.36580 0.88440 4.07171 0.036573 0.022520 -0.042128
0.83162 4.52510 9.38013 -0.007339 0.005385 0.026106
8.45797 0.41615 7.49165 -0.035415 0.010885 -0.042945
7.56604 9.59268 6.28039 0.024724 0.045364 0.043024
-0.00809 5.06244 2.15452 -0.146048 -0.026233 -0.017786
7.67229 0.51134 9.83536 -0.016773 0.003940 0.029856
0.21742 9.96408 3.22306 0.016246 -0.025866 -0.025578
0.26671 3.71877 0.67523 -0.038345 -0.069479 -0.029452
8.97955 9.16227 8.43631 -0.016349 -0.026192 0.077547
6.75142 0.22664 4.93112 0.060281 -0.007955 -0.031130
8.76025 4.99312 1.04864 -0.023773 -0.045847 -0.052502
5.29958 4.07782 7.46168 0.109518 0.186351 0.278845
6.28134 3.97001 5.81899 0.336346 -0.002724 -0.094450
-----------------------------------------------------------------------------------
total drift: 0.009482 0.002235 0.047838
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -627.0248021928 eV
energy without entropy= -626.9692803383 energy(sigma->0) = -627.00629491
d Force =-0.1124372E-01[-0.476E-01, 0.251E-01] d Energy =-0.1089764E-01-0.346E-03
d Force = 0.1570595E+01[ 0.165E+01, 0.149E+01] d Ewald = 0.1569450E+01 0.115E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.2964031E-02 (-0.7282364E+00)
number of electron 378.9999841 magnetization
augmentation part 18.6695587 magnetization
free energy = -0.627027773630E+03 energy without entropy= -0.626972216740E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 2) ---------------------------------------
eigenvalue-minimisations : 4407
total energy-change (2. order) :-0.1411895E-01 (-0.1648945E-01)
number of electron 378.9999841 magnetization
augmentation part 18.6719347 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8706
0.8706
free energy = -0.627041892582E+03 energy without entropy= -0.626986332859E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 3) ---------------------------------------
eigenvalue-minimisations : 4506
total energy-change (2. order) : 0.1257585E-02 (-0.3138383E-03)
number of electron 378.9999841 magnetization
augmentation part 18.6713071 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4620
1.0140 1.9099
free energy = -0.627040634997E+03 energy without entropy= -0.626985074711E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 4) ---------------------------------------
eigenvalue-minimisations : 4452
total energy-change (2. order) : 0.4797449E-03 (-0.3414525E-03)
number of electron 378.9999841 magnetization
augmentation part 18.6704356 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2646
2.0360 0.9134 0.8445
free energy = -0.627040155252E+03 energy without entropy= -0.626984595420E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 5) ---------------------------------------
eigenvalue-minimisations : 4443
total energy-change (2. order) :-0.2508395E-04 (-0.9065339E-04)
number of electron 378.9999841 magnetization
augmentation part 18.6709811 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1716
2.1707 0.8797 0.8797 0.7562
free energy = -0.627040180336E+03 energy without entropy= -0.626984620085E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 6) ---------------------------------------
eigenvalue-minimisations : 4425
total energy-change (2. order) : 0.1393786E-04 (-0.2483556E-04)
number of electron 378.9999841 magnetization
augmentation part 18.6710980 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2224
2.3200 1.0252 1.0252 0.8706 0.8706
free energy = -0.627040166398E+03 energy without entropy= -0.626984606223E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 7) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.4123205E-05 (-0.1604617E-05)
number of electron 378.9999841 magnetization
augmentation part 18.6710980 magnetization
free energy = -0.627040162275E+03 energy without entropy= -0.626984602347E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7089 0.6991 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.7955 2 -84.8858 3 -86.7002 4 -86.0011 5 -86.4136
6 -86.0692 7 -86.3621 8 -87.1146 9 -86.5877 10 -87.0375
11 -87.0212 12 -86.3025 13 -86.5578 14 -85.8504 15 -86.6150
16 -86.5368 17 -86.3717 18 -86.8429 19 -85.8379 20 -86.5882
21 -85.8866 22 -86.9328 23 -86.6848 24 -86.8312 25 -86.1781
26 -73.1022 27 -72.9114 28 -72.4874 29 -72.3644 30 -72.7001
31 -72.6409 32 -72.9863 33 -73.0778 34 -72.6239 35 -72.4765
36 -72.6820 37 -72.9554 38 -72.5712 39 -72.6984 40 -72.6822
41 -72.5322 42 -72.1470 43 -72.6895 44 -72.6822 45 -72.5807
46 -72.8198 47 -72.8944 48 -73.2706 49 -72.1706 50 -72.5895
51 -72.8778 52 -72.6974 53 -72.7088 54 -72.6644 55 -72.7794
56 -72.9451 57 -65.5901 58 -64.8493 59 -65.0181 60 -64.7818
61 -64.8572 62 -65.2085 63 -64.5577 64 -65.3059 65 -50.0787
66 -50.6430 67 -50.1042 68 -50.8352 69 -49.9877 70 -49.7938
71 -50.2481 72 -30.8187 73 -36.3790 74 -35.6840 75 -36.0065
76 -35.7558 77 -35.7088 78 -36.0255 79 -35.4976 80 -35.7707
81 -34.5711 82 -34.4119 83 -33.8491 84 -34.4576 85 -34.3557
86 -34.2437 87 -34.4514 88 -34.2785 89 -34.1702 90 -34.3068
91 -34.0974 92 -34.2022 93 -36.2624 94 -36.2957
E-fermi : 4.3038 XC(G=0): -9.0598 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2769 2.00000
2 -17.9609 2.00000
3 -17.8926 2.00000
4 -17.7455 2.00000
5 -17.6470 2.00000
6 -17.5887 2.00000
7 -17.4743 2.00000
8 -17.4110 2.00000
9 -17.2886 2.00000
10 -17.1699 2.00000
11 -17.1609 2.00000
12 -17.1115 2.00000
13 -17.0731 2.00000
14 -16.9411 2.00000
15 -16.8726 2.00000
16 -16.7891 2.00000
17 -16.7459 2.00000
18 -16.7030 2.00000
19 -16.6505 2.00000
20 -16.5859 2.00000
21 -16.5126 2.00000
22 -16.4784 2.00000
23 -16.4076 2.00000
24 -16.3691 2.00000
25 -16.3324 2.00000
26 -16.2944 2.00000
27 -16.2347 2.00000
28 -16.1926 2.00000
29 -16.1440 2.00000
30 -16.0796 2.00000
31 -15.8481 2.00000
32 -14.1247 2.00000
33 -13.5283 2.00000
34 -13.4555 2.00000
35 -13.2973 2.00000
36 -13.0239 2.00000
37 -12.8974 2.00000
38 -12.8174 2.00000
39 -12.5099 2.00000
40 -11.4388 2.00000
41 -10.0383 2.00000
42 -9.9067 2.00000
43 -9.4805 2.00000
44 -9.3994 2.00000
45 -9.2247 2.00000
46 -8.5545 2.00000
47 -7.6266 2.00000
48 -7.4286 2.00000
49 -7.0353 2.00000
50 -6.8685 2.00000
51 -6.7982 2.00000
52 -6.6860 2.00000
53 -6.5408 2.00000
54 -6.4667 2.00000
55 -6.3557 2.00000
56 -6.2408 2.00000
57 -6.1796 2.00000
58 -5.9049 2.00000
59 -5.7911 2.00000
60 -5.6198 2.00000
61 -5.5126 2.00000
62 -5.4334 2.00000
63 -5.3341 2.00000
64 -5.1843 2.00000
65 -4.9472 2.00000
66 -4.8690 2.00000
67 -4.8439 2.00000
68 -4.7666 2.00000
69 -4.7027 2.00000
70 -4.6420 2.00000
71 -4.5867 2.00000
72 -4.5056 2.00000
73 -4.4459 2.00000
74 -4.3102 2.00000
75 -4.2333 2.00000
76 -4.1623 2.00000
77 -4.1183 2.00000
78 -4.0344 2.00000
79 -3.9812 2.00000
80 -3.8806 2.00000
81 -3.7791 2.00000
82 -3.7439 2.00000
83 -3.7202 2.00000
84 -3.6157 2.00000
85 -3.5485 2.00000
86 -3.5306 2.00000
87 -3.4907 2.00000
88 -3.4168 2.00000
89 -3.3687 2.00000
90 -3.3497 2.00000
91 -3.2793 2.00000
92 -3.2006 2.00000
93 -3.1357 2.00000
94 -3.0594 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 -3967.33405 -4418.38197 -3483.80262 168.11723 -201.45077 55.60859
Hartree 2700.39106 2403.55457 3029.61672 -160.63896 -104.81625 33.72083
E(xc) -1640.40742 -1640.51890 -1640.85068 0.39959 -0.33441 -0.00868
Local -3970.92163 -3219.15450 -4776.54634 24.38247 301.95133 -83.95712
n-local -100.72526 -107.52638 -98.46478 15.41036 -3.40026 -0.54818
augment 89.55739 90.84824 87.16625 -3.42380 -0.31601 -0.41987
Kinetic 6403.08947 6421.79948 6403.03639 -59.33865 13.22999 -6.22078
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.9727648 7.9982086 -2.4673933 -15.0917682 4.8636205 -1.8252081
in kB -13.7074207 12.2186208 -3.7693620 -23.0552367 7.4300056 -2.7883150
external PRESSURE = -1.7527206 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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-.433E+02 -.312E+02 -.113E+03 0.574E+02 0.319E+02 0.128E+03 -.141E+02 -.633E+00 -.149E+02 -.128E-01 -.462E-03 -.124E-01
-.254E+02 0.517E+02 -.582E+02 0.299E+02 -.679E+02 0.613E+02 -.451E+01 0.162E+02 -.338E+01 0.673E-02 -.123E-02 0.535E-02
0.184E+02 -.740E+02 0.423E+02 -.131E+02 0.796E+02 -.319E+02 -.531E+01 -.565E+01 -.104E+02 -.358E-02 0.784E-03 0.644E-02
-.131E+02 0.368E+02 -.873E+01 0.100E+02 -.444E+02 0.109E+02 0.305E+01 0.756E+01 -.223E+01 0.340E-02 0.116E-02 0.322E-02
0.429E+02 0.503E+02 -.357E+01 -.443E+02 -.450E+02 0.693E+01 0.130E+01 -.529E+01 -.340E+01 -.181E-02 -.644E-02 -.163E-02
-.125E+03 0.114E+01 -.535E+02 0.127E+03 0.897E+01 0.700E+02 -.226E+01 -.101E+02 -.165E+02 0.131E-02 0.335E-02 -.222E-02
-.699E+02 -.100E+02 -.618E+02 0.814E+02 0.119E+02 0.638E+02 -.115E+02 -.174E+01 -.196E+01 -.593E-02 0.127E-02 -.761E-02
-.588E+02 -.868E+02 -.461E+02 0.593E+02 0.831E+02 0.550E+02 -.712E+00 0.365E+01 -.886E+01 0.188E-02 -.284E-02 0.600E-02
0.105E+02 -.118E+02 0.258E+01 -.537E+01 0.837E+01 0.872E+00 -.513E+01 0.334E+01 -.343E+01 0.305E-02 -.421E-02 -.279E-02
0.159E+02 -.841E+02 -.903E+02 -.999E+01 0.756E+02 0.101E+03 -.591E+01 0.867E+01 -.110E+02 0.887E-03 0.576E-03 0.759E-02
-.462E+01 0.190E+02 -.135E+01 0.179E+01 -.198E+02 0.424E+01 0.288E+01 0.768E+00 -.293E+01 -.225E-02 0.135E-02 0.198E-02
0.928E+02 -.564E+02 0.226E+02 -.111E+03 0.563E+02 -.330E+02 0.186E+02 0.183E+00 0.103E+02 -.522E-02 0.801E-03 -.548E-02
0.159E+02 -.245E+02 0.192E+02 -.206E+02 0.217E+02 -.227E+02 0.449E+01 0.261E+01 0.348E+01 0.271E-02 0.101E-02 0.398E-03
0.935E+02 -.171E+02 0.306E+02 -.961E+02 0.131E+02 -.349E+02 0.259E+01 0.401E+01 0.418E+01 0.439E-02 -.736E-03 0.603E-02
0.568E+01 0.260E+02 -.531E+00 -.328E+01 -.268E+02 -.485E+00 -.243E+01 0.688E+00 0.927E+00 0.357E-02 -.497E-03 -.106E-02
-.299E+02 -.317E+02 -.671E+01 0.307E+02 0.307E+02 0.447E+01 -.838E+00 0.984E+00 0.222E+01 -.122E-03 0.326E-03 -.329E-02
0.750E+01 0.472E+02 0.139E+02 -.847E+01 -.444E+02 -.129E+02 0.780E+00 -.291E+01 -.978E+00 0.661E-02 -.901E-03 0.492E-02
0.311E+00 -.305E+02 -.985E+01 -.318E+00 0.307E+02 0.996E+01 0.336E-01 -.472E-01 -.936E-01 -.155E-02 -.274E-02 -.521E-02
0.447E+02 -.220E+02 0.337E+02 -.511E+02 0.235E+02 -.363E+02 0.637E+01 -.141E+01 0.252E+01 -.215E-03 0.267E-03 0.121E-02
-.263E+02 -.377E+02 0.134E+01 0.292E+02 0.438E+02 -.197E+01 -.280E+01 -.617E+01 0.623E+00 0.977E-03 0.491E-03 0.835E-03
0.168E+02 0.665E+02 0.302E+02 -.170E+02 -.723E+02 -.338E+02 0.263E+00 0.591E+01 0.364E+01 -.622E-03 -.879E-04 -.116E-02
-.626E+02 0.294E+02 0.308E+02 0.679E+02 -.317E+02 -.345E+02 -.536E+01 0.233E+01 0.373E+01 0.116E-03 0.675E-03 -.993E-03
0.257E+02 0.188E+02 -.454E+02 -.300E+02 -.212E+02 0.504E+02 0.428E+01 0.229E+01 -.514E+01 -.169E-02 -.113E-03 -.173E-02
-.709E+01 -.595E+02 0.396E+02 0.691E+01 0.641E+02 -.449E+02 0.169E+00 -.456E+01 0.523E+01 0.859E-04 -.703E-03 0.166E-02
0.386E+02 -.333E+02 0.834E+01 -.433E+02 0.386E+02 -.800E+01 0.469E+01 -.530E+01 -.367E+00 0.934E-03 -.168E-03 -.111E-02
0.135E+02 -.564E+02 -.365E+02 -.157E+02 0.622E+02 0.397E+02 0.208E+01 -.599E+01 -.314E+01 0.693E-03 -.246E-03 0.143E-02
-.834E+01 0.177E+02 0.407E+02 0.923E+01 -.194E+02 -.457E+02 -.874E+00 0.164E+01 0.500E+01 -.272E-03 0.471E-03 0.448E-03
0.714E+01 -.416E+02 -.238E+02 -.688E+01 0.449E+02 0.277E+02 -.221E+00 -.336E+01 -.388E+01 0.101E-02 0.135E-03 -.867E-03
0.167E+02 -.198E+02 0.391E+02 -.185E+02 0.227E+02 -.436E+02 0.179E+01 -.284E+01 0.447E+01 0.128E-02 -.351E-03 0.135E-02
0.321E+02 -.114E+02 0.170E+02 -.365E+02 0.142E+02 -.190E+02 0.431E+01 -.276E+01 0.193E+01 0.747E-03 -.424E-03 -.212E-03
-.157E+02 -.577E+01 -.382E+02 0.177E+02 0.656E+01 0.433E+02 -.190E+01 -.739E+00 -.504E+01 0.172E-03 0.131E-03 -.884E-03
-.249E+02 0.266E+02 -.164E+02 0.289E+02 -.295E+02 0.183E+02 -.416E+01 0.282E+01 -.193E+01 0.138E-02 -.263E-03 0.710E-03
-.287E+02 -.225E+02 -.874E+01 0.329E+02 0.257E+02 0.101E+02 -.427E+01 -.317E+01 -.132E+01 0.229E-03 0.182E-03 0.979E-03
-.344E+02 0.176E+02 0.602E+01 0.394E+02 -.193E+02 -.601E+01 -.506E+01 0.162E+01 -.417E-01 0.133E-02 0.149E-03 0.128E-03
0.508E+02 0.343E+01 -.270E+02 -.555E+02 -.469E+01 0.298E+02 0.461E+01 0.120E+01 -.281E+01 0.149E-02 -.373E-03 0.160E-02
0.115E+02 0.321E+02 -.174E+02 -.134E+02 -.365E+02 0.203E+02 0.183E+01 0.445E+01 -.281E+01 0.877E-03 0.727E-03 0.444E-04
0.149E+01 -.442E+02 0.171E+02 -.374E+01 0.491E+02 -.188E+02 0.231E+01 -.488E+01 0.171E+01 -.438E-03 0.161E-03 -.142E-02
0.275E+02 0.330E+02 0.292E+02 -.302E+02 -.362E+02 -.328E+02 0.267E+01 0.313E+01 0.350E+01 0.120E-02 -.355E-03 0.178E-02
0.195E+02 -.222E+02 -.351E+02 -.203E+02 0.226E+02 0.400E+02 0.863E+00 -.251E+00 -.480E+01 -.116E-02 -.275E-04 0.143E-03
-.262E+02 -.681E+01 0.303E+02 0.305E+02 0.657E+01 -.333E+02 -.401E+01 0.255E+00 0.299E+01 -.390E-03 -.991E-04 -.201E-02
-----------------------------------------------------------------------------------------------
0.719E+02 -.999E+02 -.302E+02 -.323E-12 -.489E-12 -.135E-12 -.719E+02 0.999E+02 0.303E+02 -.211E-01 -.171E-01 -.322E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.18026 6.62161 8.51797 0.025324 -0.056276 0.101253
7.94983 5.43159 8.23162 0.215762 0.153182 0.048450
3.70958 4.70406 0.24332 0.054317 -0.145481 0.324669
2.13162 8.25145 2.71603 0.024475 0.009929 0.128939
6.96530 8.42381 0.28101 0.009077 0.091976 0.259487
6.22102 5.61916 6.76840 -0.207612 0.039274 -0.120915
2.20728 1.23764 5.05502 0.056748 0.100778 -0.111260
5.28854 4.42615 2.90212 -0.736598 0.039434 0.368869
5.46570 1.07421 9.43992 0.090023 0.121116 0.156885
0.27005 4.91774 5.44732 0.208589 0.210626 -0.412794
4.39344 0.02459 6.93795 -0.051746 0.029855 -0.310859
2.20836 2.50022 9.84317 0.029244 -0.075129 0.182102
10.09655 1.14367 8.94341 0.140981 -0.026134 0.050673
8.58850 8.92796 4.22229 0.081391 -0.010313 -0.169130
6.10476 1.65044 2.12021 0.242034 -0.009203 0.025127
9.94848 7.09285 0.74670 -0.047572 0.152020 0.017855
8.82777 3.46520 7.32232 0.087098 -0.430965 -0.091245
6.12708 2.46237 6.95364 0.203285 -0.447358 0.050428
1.52982 2.12523 2.41166 -0.209583 -0.125003 0.255057
5.85643 8.23041 5.39124 -0.069987 0.289497 -0.101827
0.27864 9.50984 6.52652 0.217584 0.272055 -0.204315
5.03479 8.92061 2.57311 -0.021308 -0.045657 -0.075105
0.27275 6.93243 7.82101 0.122850 0.016257 0.092905
8.21694 5.95355 3.28494 0.321743 0.056231 0.035341
9.33403 1.34240 1.84643 -0.088065 0.000926 0.050978
6.25726 7.46214 9.33117 -0.080471 -0.100189 -0.141148
4.94927 4.70097 1.30865 0.158544 -0.006880 -0.127516
2.05516 0.89202 3.44505 -0.084338 0.087175 -0.062765
2.42545 1.69121 1.09518 -0.006140 -0.037958 -0.290085
3.60311 3.31618 9.45870 -0.003325 0.204711 -0.058095
6.04387 8.10320 1.60061 0.092332 -0.027044 -0.053631
6.33126 6.69548 5.55009 -0.001270 -0.062820 -0.022511
4.23001 0.40532 8.53316 -0.111863 -0.064198 0.045338
5.17116 1.66452 0.76562 -0.030502 -0.008515 -0.053587
8.14578 7.57650 3.42254 0.013168 0.020629 0.104074
6.05584 2.35597 8.58986 -0.033852 0.032829 -0.161055
5.43347 1.14064 6.33438 0.088185 0.087014 0.156110
0.53321 6.66373 9.45190 -0.125915 0.032434 -0.234939
1.55923 1.44391 8.78592 -0.022803 -0.009839 -0.129621
1.51089 4.75060 4.37610 0.168742 -0.125637 0.495418
3.77009 4.62834 3.63787 0.610681 0.179184 0.201362
8.80350 6.87662 7.69143 -0.052968 -0.123865 0.055671
1.04203 7.89420 1.50809 -0.058549 -0.124362 -0.052464
7.72467 2.44088 6.55797 -0.195100 0.208649 0.076006
9.36616 2.57031 8.61295 -0.124868 0.238092 -0.109569
6.66227 5.32240 3.20402 0.054867 -0.158105 -0.022206
4.90563 8.25066 4.06018 -0.081101 -0.043853 0.012943
4.99277 8.64099 6.78079 -0.011601 -0.190814 0.153440
9.82145 8.61101 5.27492 -0.031845 -0.039289 0.047320
3.51794 8.84577 1.94668 0.077421 0.004736 -0.054046
5.78566 0.20155 2.80227 -0.057408 -0.101122 -0.039787
0.83101 5.80862 6.72906 -0.127223 -0.146021 0.014384
10.01279 3.48890 6.14146 -0.082617 0.181508 0.131692
9.10167 5.43327 4.60558 0.096218 -0.143719 0.068728
2.80846 2.78513 5.00361 0.040626 0.089133 0.162717
9.81379 0.73612 0.36749 -0.061949 -0.071635 -0.322456
3.84131 6.13356 9.43705 -0.000724 -0.071020 -0.028441
8.66008 8.21172 0.49244 -0.006023 -0.068331 -0.056980
3.20055 0.01862 5.74269 -0.079353 0.031075 -0.035628
1.23507 8.32920 7.37015 -0.043930 0.011778 0.008948
5.61925 2.78859 3.28056 0.037280 0.141375 -0.008809
7.75615 2.03133 1.62978 -0.225608 -0.007500 0.069201
0.79408 0.90679 5.92785 -0.035768 -0.085483 0.019629
2.14239 4.68953 0.94846 -0.022564 0.149788 -0.080250
6.81930 10.03590 9.57704 0.042917 -0.001467 -0.042062
5.29050 4.01353 6.33839 -0.063413 0.135084 -0.045120
9.32829 0.15165 3.23561 -0.133968 -0.195986 0.056470
1.16906 3.97055 0.10496 -0.053305 0.013316 -0.016273
9.32457 10.03213 7.87770 -0.035259 -0.040413 -0.089506
7.18958 9.44532 5.26877 -0.019661 -0.022840 -0.021568
9.30058 5.63982 1.76563 -0.188000 -0.077332 0.047241
2.70265 4.00148 4.29221 0.024642 0.210169 0.010695
2.91328 6.32517 9.04236 0.011440 0.092344 -0.070879
9.07922 9.15023 0.38912 0.019330 -0.050618 -0.006983
3.15710 9.30107 5.20989 0.012589 0.104389 0.012625
2.01577 7.97278 6.80785 -0.056666 0.002693 0.003728
4.98692 2.45296 4.01393 -0.027729 -0.081734 -0.135151
7.72675 2.70417 0.85290 -0.012073 -0.008818 -0.026077
0.09734 1.65150 5.98444 -0.030879 -0.009903 -0.021658
1.82764 5.56001 1.38356 -0.041023 -0.206716 0.065909
6.99113 9.70173 8.54353 0.010504 -0.026733 0.015533
9.36494 0.88576 4.07127 0.033219 0.012665 -0.027609
0.83362 4.52552 9.38058 -0.013873 0.003537 0.019567
8.45633 0.41571 7.49226 -0.011715 0.004593 -0.037281
7.56592 9.59100 6.28259 0.027287 0.050835 0.046981
-0.00149 5.06278 2.15125 -0.153336 -0.024336 0.002755
7.67302 0.51028 9.83557 -0.040977 -0.008176 0.018057
0.21600 9.96375 3.22458 0.018566 -0.019315 -0.027593
0.26818 3.71977 0.67669 -0.038414 -0.062222 -0.038659
8.97726 9.16238 8.43800 -0.007254 -0.026560 0.063789
6.74678 0.22151 4.93250 0.061752 0.031490 -0.035078
8.76198 4.99690 1.05430 -0.045373 -0.082676 -0.103434
5.29397 4.07564 7.46513 0.124051 0.170216 0.172829
6.28037 3.96626 5.81178 0.250178 0.020970 -0.020214
-----------------------------------------------------------------------------------
total drift: 0.020345 0.012480 0.057230
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -627.0401622746 eV
energy without entropy= -626.9846023466 energy(sigma->0) = -627.02164230
d Force = 0.1529586E-01[-0.563E-03, 0.312E-01] d Energy = 0.1536008E-01-0.642E-04
d Force =-0.1046411E+01[-0.101E+01,-0.108E+01] d Ewald =-0.1046091E+01-0.321E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.4888419E-01 (-0.8961383E+00)
number of electron 378.9999837 magnetization
augmentation part 18.6742090 magnetization
free energy = -0.627089050589E+03 energy without entropy= -0.627033467996E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 2) ---------------------------------------
eigenvalue-minimisations : 4380
total energy-change (2. order) :-0.1885811E-01 (-0.2264804E-01)
number of electron 378.9999837 magnetization
augmentation part 18.6753398 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9001
0.9001
free energy = -0.627107908701E+03 energy without entropy= -0.627052328366E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 3) ---------------------------------------
eigenvalue-minimisations : 4614
total energy-change (2. order) : 0.2336424E-02 (-0.4814440E-03)
number of electron 378.9999837 magnetization
augmentation part 18.6744850 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4637
1.0094 1.9180
free energy = -0.627105572278E+03 energy without entropy= -0.627050000321E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 4) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) : 0.1070880E-02 (-0.5123551E-03)
number of electron 378.9999837 magnetization
augmentation part 18.6745839 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2453
1.9863 0.9486 0.8010
free energy = -0.627104501398E+03 energy without entropy= -0.627048944891E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 5) ---------------------------------------
eigenvalue-minimisations : 4497
total energy-change (2. order) : 0.1764535E-04 (-0.1381792E-03)
number of electron 378.9999837 magnetization
augmentation part 18.6745141 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2049
2.1886 0.9828 0.9828 0.6653
free energy = -0.627104483753E+03 energy without entropy= -0.627048928515E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 6) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) : 0.2903790E-04 (-0.4470511E-04)
number of electron 378.9999837 magnetization
augmentation part 18.6743983 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2170
2.3762 1.0483 1.0483 0.8061 0.8061
free energy = -0.627104454715E+03 energy without entropy= -0.627048902051E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 7) ---------------------------------------
eigenvalue-minimisations : 3804
total energy-change (2. order) : 0.1432867E-04 (-0.4106614E-05)
number of electron 378.9999837 magnetization
augmentation part 18.6745213 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3032
2.4964 1.6162 0.9696 0.9696 1.0804 0.6870
free energy = -0.627104440386E+03 energy without entropy= -0.627048889093E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 8) ---------------------------------------
eigenvalue-minimisations : 3948
total energy-change (2. order) : 0.1103247E-04 (-0.3655591E-05)
number of electron 378.9999837 magnetization
augmentation part 18.6745835 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3405
2.7665 1.9073 0.9175 0.9175 1.0888 0.9934 0.7926
free energy = -0.627104429354E+03 energy without entropy= -0.627048879947E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 9) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) : 0.7420240E-06 (-0.1169856E-05)
number of electron 378.9999837 magnetization
augmentation part 18.6745835 magnetization
free energy = -0.627104428612E+03 energy without entropy= -0.627048880205E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7089 0.6991 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.7294 2 -84.8322 3 -86.6619 4 -86.0441 5 -86.4177
6 -86.0202 7 -86.3971 8 -87.0750 9 -86.5779 10 -87.0390
11 -87.0395 12 -86.2912 13 -86.5559 14 -85.8703 15 -86.6289
16 -86.5559 17 -86.3259 18 -86.8140 19 -85.8727 20 -86.5847
21 -85.8886 22 -86.9523 23 -86.6590 24 -86.8276 25 -86.2281
26 -73.0470 27 -72.8700 28 -72.5449 29 -72.3691 30 -72.6717
31 -72.6619 32 -72.9363 33 -73.0271 34 -72.6216 35 -72.5080
36 -72.6725 37 -72.9921 38 -72.5746 39 -72.6893 40 -72.7501
41 -72.6332 42 -72.1061 43 -72.7194 44 -72.6936 45 -72.5732
46 -72.7179 47 -72.9093 48 -73.2498 49 -72.1695 50 -72.6128
51 -72.9076 52 -72.6680 53 -72.6803 54 -72.7040 55 -72.7830
56 -72.9741 57 -65.5284 58 -64.8705 59 -65.0620 60 -64.7640
61 -64.8418 62 -65.2475 63 -64.5916 64 -65.3047 65 -50.0792
66 -50.5997 67 -50.1547 68 -50.8366 69 -49.9827 70 -49.8154
71 -50.2591 72 -30.8818 73 -36.3142 74 -35.7060 75 -36.0788
76 -35.7280 77 -35.6905 78 -36.0527 79 -35.5352 80 -35.8073
81 -34.5720 82 -34.4516 83 -33.8482 84 -34.4595 85 -34.3568
86 -34.2600 87 -34.4707 88 -34.3181 89 -34.1828 90 -34.2917
91 -34.1137 92 -34.1865 93 -36.1823 94 -36.2267
E-fermi : 4.3008 XC(G=0): -9.0597 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2740 2.00000
2 -17.9703 2.00000
3 -17.9158 2.00000
4 -17.7467 2.00000
5 -17.6401 2.00000
6 -17.5930 2.00000
7 -17.4313 2.00000
8 -17.3960 2.00000
9 -17.2832 2.00000
10 -17.1723 2.00000
11 -17.1496 2.00000
12 -17.1208 2.00000
13 -17.0778 2.00000
14 -16.9490 2.00000
15 -16.8765 2.00000
16 -16.7892 2.00000
17 -16.7552 2.00000
18 -16.7083 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 -3954.73627 -4425.39938 -3489.80383 176.04030 -207.21477 50.15245
Hartree 2702.53265 2404.22644 3025.69869 -156.20903 -105.30881 33.24513
E(xc) -1640.47227 -1640.58194 -1640.92531 0.39451 -0.30557 -0.01243
Local -3984.43324 -3213.66136 -4767.00752 12.47306 307.69994 -78.75957
n-local -100.19527 -107.96208 -98.48636 15.65294 -4.06828 -0.72641
augment 89.49654 90.93672 87.22649 -3.44503 -0.25524 -0.38892
Kinetic 6401.90756 6423.13480 6403.66186 -59.66430 13.87250 -5.53139
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.5226319 8.0708511 -2.2583157 -14.7575495 4.4197670 -2.0211435
in kB -13.0197663 12.3295945 -3.4499605 -22.5446609 6.7519440 -3.0876396
external PRESSURE = -1.3800441 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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0.369E+02 -.106E+03 -.807E+02 -.413E+02 0.117E+03 0.974E+02 0.437E+01 -.115E+02 -.167E+02 0.223E-02 -.432E-02 0.231E-02
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0.822E+02 0.140E+03 -.942E+02 -.851E+02 -.158E+03 0.112E+03 0.287E+01 0.181E+02 -.178E+02 -.625E-03 0.291E-02 -.315E-02
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0.937E+02 0.405E+02 0.107E+03 -.102E+03 -.335E+02 -.130E+03 0.846E+01 -.700E+01 0.237E+02 -.289E-02 0.117E-02 0.304E-02
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-.375E+02 0.489E+02 0.457E+02 0.490E+02 -.722E+02 -.520E+02 -.115E+02 0.235E+02 0.633E+01 0.135E-02 -.227E-02 -.380E-02
0.105E+02 0.439E+02 0.238E+02 -.200E+02 -.436E+02 -.163E+02 0.955E+01 -.363E+00 -.742E+01 0.160E-02 0.155E-02 -.266E-02
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-.248E+02 0.514E+02 -.595E+02 0.291E+02 -.676E+02 0.629E+02 -.443E+01 0.162E+02 -.352E+01 0.755E-03 -.475E-03 0.461E-02
0.185E+02 -.739E+02 0.418E+02 -.132E+02 0.795E+02 -.314E+02 -.537E+01 -.565E+01 -.104E+02 -.149E-02 0.764E-03 0.196E-02
-.130E+02 0.367E+02 -.855E+01 0.986E+01 -.443E+02 0.107E+02 0.315E+01 0.758E+01 -.217E+01 0.178E-02 0.170E-02 0.225E-02
0.424E+02 0.502E+02 -.378E+01 -.438E+02 -.448E+02 0.722E+01 0.139E+01 -.532E+01 -.342E+01 -.120E-02 -.754E-03 -.234E-02
-.124E+03 0.876E+00 -.533E+02 0.127E+03 0.922E+01 0.698E+02 -.217E+01 -.100E+02 -.165E+02 -.104E-02 0.161E-02 -.197E-02
-.704E+02 -.915E+01 -.609E+02 0.822E+02 0.110E+02 0.629E+02 -.118E+02 -.190E+01 -.205E+01 -.403E-03 -.245E-02 -.876E-03
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0.104E+02 -.124E+02 0.324E+01 -.523E+01 0.912E+01 0.119E+00 -.515E+01 0.327E+01 -.343E+01 0.977E-04 -.802E-03 -.255E-02
0.165E+02 -.836E+02 -.907E+02 -.107E+02 0.750E+02 0.101E+03 -.593E+01 0.854E+01 -.106E+02 -.175E-02 -.677E-03 0.325E-02
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0.925E+02 -.556E+02 0.220E+02 -.111E+03 0.553E+02 -.323E+02 0.187E+02 0.286E+00 0.103E+02 -.186E-03 -.938E-03 -.160E-02
0.155E+02 -.248E+02 0.197E+02 -.200E+02 0.220E+02 -.231E+02 0.453E+01 0.269E+01 0.341E+01 0.905E-03 0.156E-03 -.320E-03
0.932E+02 -.171E+02 0.297E+02 -.957E+02 0.131E+02 -.339E+02 0.259E+01 0.400E+01 0.425E+01 -.377E-03 -.884E-03 0.228E-02
0.585E+01 0.264E+02 -.522E+00 -.341E+01 -.271E+02 -.494E+00 -.242E+01 0.730E+00 0.913E+00 0.836E-03 -.631E-05 -.525E-03
-.302E+02 -.316E+02 -.685E+01 0.310E+02 0.306E+02 0.464E+01 -.811E+00 0.108E+01 0.222E+01 0.893E-03 0.461E-03 -.159E-02
0.757E+01 0.474E+02 0.148E+02 -.862E+01 -.446E+02 -.139E+02 0.920E+00 -.288E+01 -.930E+00 0.195E-02 0.551E-03 0.162E-02
-.802E-01 -.304E+02 -.118E+02 0.720E-02 0.304E+02 0.119E+02 0.172E-01 -.118E+00 -.330E-01 0.181E-03 -.162E-03 -.211E-02
0.446E+02 -.220E+02 0.335E+02 -.508E+02 0.235E+02 -.361E+02 0.634E+01 -.142E+01 0.251E+01 -.135E-03 0.165E-03 0.430E-03
-.265E+02 -.377E+02 0.138E+01 0.293E+02 0.438E+02 -.203E+01 -.281E+01 -.616E+01 0.632E+00 0.305E-03 0.122E-03 0.486E-03
0.167E+02 0.667E+02 0.303E+02 -.170E+02 -.726E+02 -.340E+02 0.260E+00 0.597E+01 0.366E+01 -.295E-03 -.204E-04 -.623E-03
-.624E+02 0.293E+02 0.308E+02 0.676E+02 -.316E+02 -.345E+02 -.534E+01 0.232E+01 0.373E+01 -.311E-03 0.354E-03 -.600E-03
0.260E+02 0.192E+02 -.448E+02 -.302E+02 -.216E+02 0.498E+02 0.429E+01 0.232E+01 -.509E+01 -.170E-03 -.442E-03 -.545E-03
-.738E+01 -.594E+02 0.397E+02 0.721E+01 0.639E+02 -.450E+02 0.138E+00 -.454E+01 0.523E+01 0.446E-03 -.352E-03 0.467E-03
0.387E+02 -.335E+02 0.845E+01 -.435E+02 0.388E+02 -.809E+01 0.470E+01 -.531E+01 -.366E+00 0.124E-03 -.326E-03 -.538E-03
0.140E+02 -.563E+02 -.371E+02 -.162E+02 0.622E+02 0.404E+02 0.213E+01 -.601E+01 -.322E+01 -.296E-03 0.175E-03 0.683E-03
-.832E+01 0.178E+02 0.408E+02 0.920E+01 -.195E+02 -.458E+02 -.865E+00 0.165E+01 0.501E+01 0.265E-03 0.984E-04 0.625E-04
0.701E+01 -.416E+02 -.237E+02 -.675E+01 0.449E+02 0.275E+02 -.234E+00 -.336E+01 -.385E+01 0.252E-03 -.394E-04 -.167E-03
0.167E+02 -.199E+02 0.389E+02 -.185E+02 0.227E+02 -.434E+02 0.179E+01 -.285E+01 0.448E+01 0.103E-04 -.147E-03 0.523E-03
0.321E+02 -.114E+02 0.170E+02 -.365E+02 0.142E+02 -.190E+02 0.431E+01 -.276E+01 0.194E+01 0.331E-03 -.161E-03 -.253E-03
-.158E+02 -.573E+01 -.382E+02 0.177E+02 0.650E+01 0.432E+02 -.189E+01 -.744E+00 -.501E+01 0.308E-03 0.928E-04 -.444E-03
-.251E+02 0.267E+02 -.164E+02 0.291E+02 -.296E+02 0.183E+02 -.415E+01 0.282E+01 -.195E+01 0.231E-03 0.324E-04 0.298E-03
-.287E+02 -.227E+02 -.870E+01 0.330E+02 0.259E+02 0.100E+02 -.428E+01 -.320E+01 -.132E+01 0.331E-03 -.754E-04 0.406E-03
-.344E+02 0.175E+02 0.614E+01 0.394E+02 -.191E+02 -.613E+01 -.504E+01 0.160E+01 -.355E-01 0.334E-03 -.796E-04 -.625E-04
0.508E+02 0.343E+01 -.271E+02 -.554E+02 -.469E+01 0.299E+02 0.462E+01 0.120E+01 -.280E+01 0.168E-03 -.254E-03 0.578E-03
0.115E+02 0.321E+02 -.174E+02 -.133E+02 -.365E+02 0.202E+02 0.181E+01 0.444E+01 -.281E+01 0.282E-03 0.207E-03 0.230E-04
0.124E+01 -.442E+02 0.171E+02 -.345E+01 0.491E+02 -.188E+02 0.227E+01 -.488E+01 0.169E+01 0.150E-03 -.437E-04 -.460E-03
0.273E+02 0.329E+02 0.292E+02 -.300E+02 -.360E+02 -.327E+02 0.263E+01 0.312E+01 0.351E+01 0.479E-03 -.663E-04 0.550E-03
0.192E+02 -.221E+02 -.352E+02 -.199E+02 0.225E+02 0.401E+02 0.829E+00 -.247E+00 -.478E+01 0.130E-04 -.128E-03 -.349E-03
-.262E+02 -.684E+01 0.300E+02 0.305E+02 0.658E+01 -.330E+02 -.400E+01 0.264E+00 0.294E+01 0.261E-04 -.211E-03 -.386E-03
-----------------------------------------------------------------------------------------------
0.728E+02 -.986E+02 -.256E+02 -.160E-12 -.950E-13 -.519E-12 -.727E+02 0.985E+02 0.256E+02 -.502E-03 -.397E-02 -.903E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.18331 6.61672 8.51737 -0.034209 -0.096574 0.080588
7.94976 5.43313 8.23147 0.159269 0.066733 -0.003072
3.70643 4.70382 0.24719 0.211939 -0.027996 0.242647
2.13119 8.25217 2.71695 0.038536 0.011768 0.057149
6.96594 8.42498 0.28604 -0.048546 -0.019105 -0.006139
6.21817 5.61667 6.76113 -0.171784 0.077517 0.014803
2.20904 1.24106 5.05414 -0.007404 0.204113 -0.118566
5.27981 4.42183 2.90870 -0.277012 0.191584 0.195351
5.46745 1.07489 9.44154 -0.016042 0.068495 0.032435
0.27276 4.92126 5.44323 0.142168 0.085397 -0.111091
4.39106 0.02529 6.93295 0.007329 -0.078888 -0.000592
2.20956 2.49968 9.84431 0.039838 0.017914 -0.037874
10.09820 1.14483 8.94330 0.042626 0.086967 -0.131918
8.58903 8.92831 4.22054 0.079171 -0.070170 -0.040321
6.10833 1.64657 2.11970 0.023232 0.141331 0.094000
9.94697 7.09436 0.74567 -0.030256 -0.007217 -0.034876
8.82826 3.46144 7.31977 0.007509 -0.175717 -0.109546
6.12978 2.45398 6.95287 0.047166 -0.094347 0.076249
1.51548 2.11518 2.40810 -0.043869 -0.044660 0.047568
5.85527 8.23734 5.38965 -0.078683 -0.016360 -0.011120
0.28298 9.51587 6.52294 0.130059 0.046055 -0.052574
5.03349 8.91966 2.57254 0.020311 -0.103051 -0.080657
0.27441 6.93216 7.82245 0.003843 0.019885 -0.081421
8.22192 5.95526 3.28650 -0.008510 -0.121344 -0.025716
9.33023 1.33955 1.84565 -0.108003 -0.029382 -0.044436
6.25449 7.46162 9.33050 0.055564 0.054032 0.013392
4.94898 4.70278 1.31215 0.083627 -0.033043 -0.093086
2.05544 0.89709 3.44362 -0.082170 0.007126 -0.031005
2.42684 1.68989 1.08713 -0.129824 -0.087558 0.087837
3.60408 3.32123 9.45843 -0.081880 0.108984 -0.044929
6.04740 8.10315 1.60147 0.000381 -0.021869 0.075386
6.33085 6.69692 5.55013 -0.026477 0.144290 -0.107704
4.22653 0.40251 8.53583 -0.020542 -0.043801 -0.077661
5.17135 1.66566 0.76525 -0.003754 -0.009050 0.015097
8.14475 7.57497 3.42669 0.044466 0.070739 0.088448
6.05356 2.35609 8.58669 -0.020587 -0.020041 -0.058008
5.43797 1.13721 6.33882 0.003002 -0.081311 0.037760
0.53268 6.66414 9.44666 -0.134080 0.038681 -0.008950
1.55879 1.44331 8.78354 0.021370 0.052733 -0.101857
1.52185 4.75241 4.39096 0.241655 -0.076985 0.339215
3.77882 4.63000 3.64463 0.400440 0.244791 0.286689
8.80227 6.87344 7.68948 0.051909 -0.058819 0.048791
1.04078 7.88864 1.50865 0.008257 -0.077447 0.002972
7.71970 2.44503 6.55724 -0.009025 0.115917 0.004348
9.36503 2.57681 8.60830 0.005529 -0.044423 0.064462
6.65919 5.32079 3.21166 0.127013 -0.151201 -0.043819
4.90144 8.25186 4.06108 -0.081588 -0.022612 -0.031146
4.99019 8.63595 6.78171 -0.060681 -0.007545 0.096018
9.82231 8.61196 5.27506 -0.047050 -0.014904 0.012838
3.51904 8.84638 1.94440 -0.004345 -0.024115 -0.038456
5.78359 0.19925 2.80170 -0.020185 -0.057628 -0.035570
0.83062 5.80723 6.72885 -0.123959 -0.090347 0.028315
10.01266 3.49191 6.14317 -0.021771 0.193154 0.010986
9.10629 5.42611 4.60099 0.090390 -0.081875 0.037600
2.81560 2.78563 5.00772 0.030682 0.210712 0.068634
9.81242 0.73612 0.36068 -0.138973 -0.056699 -0.080232
3.84177 6.13349 9.43696 -0.040459 -0.101463 -0.001286
8.66051 8.21144 0.49335 -0.000863 -0.017070 -0.050713
3.19891 0.02350 5.73982 -0.026083 0.047867 0.015293
1.23564 8.32907 7.36995 -0.026924 0.073979 -0.062337
5.62015 2.78826 3.28339 0.019048 -0.047224 -0.051349
7.75073 2.03324 1.63146 0.017564 -0.042379 0.015229
0.79367 0.90734 5.92641 0.061356 0.013390 -0.066581
2.14185 4.69089 0.94768 -0.120279 0.023689 -0.089265
6.82050 10.03560 9.57861 -0.006750 -0.006819 -0.030051
5.28969 4.01212 6.33786 0.000191 0.024390 -0.037487
9.32682 0.14807 3.23599 -0.066107 -0.106556 0.006715
1.16698 3.96982 0.10395 0.007465 0.011892 0.015831
9.32470 10.03267 7.87676 0.023568 -0.035915 -0.104155
7.18873 9.44586 5.26664 0.050550 0.091206 0.008780
9.29389 5.63776 1.76392 -0.126388 -0.061048 -0.032128
2.71558 4.01458 4.30578 -0.055936 -0.061580 0.115561
2.91314 6.32656 9.04129 0.064318 0.077074 -0.056076
9.08184 9.14911 0.38887 0.003748 -0.051963 -0.017992
3.15630 9.30806 5.20923 0.004853 -0.002516 -0.051323
2.01677 7.97279 6.80638 -0.081647 0.005635 0.031744
4.98308 2.44669 4.01103 -0.003896 -0.071285 -0.146254
7.72564 2.70422 0.85192 -0.032845 -0.019945 -0.000105
0.09697 1.65109 5.98276 -0.051112 0.028221 -0.014745
1.82455 5.55375 1.38903 -0.072461 -0.107807 0.107641
6.99073 9.70063 8.54576 0.017029 -0.036408 0.003916
9.36619 0.88496 4.07110 0.022250 -0.014472 -0.057231
0.83185 4.52526 9.38059 -0.017182 0.008986 0.008028
8.45736 0.41612 7.49113 -0.037218 0.010014 -0.038485
7.56650 9.59319 6.28178 0.008302 0.029043 -0.006742
-0.00926 5.06208 2.15378 -0.132304 -0.031719 -0.019296
7.67172 0.51093 9.83574 0.011174 0.015252 0.023058
0.21741 9.96365 3.22293 -0.029608 -0.021881 -0.026713
0.26637 3.71789 0.67488 -0.043451 -0.055248 -0.022541
8.97886 9.16181 8.43788 0.000331 -0.004813 0.037163
6.75141 0.22596 4.93082 0.068472 0.000587 -0.030795
8.75985 4.99254 1.04815 -0.036711 -0.031599 -0.041541
5.30046 4.08037 7.46565 0.134054 0.149321 0.149111
6.28564 3.96948 5.81687 0.207880 0.006333 -0.000115
-----------------------------------------------------------------------------------
total drift: 0.028938 -0.012343 0.043737
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -627.1044286118 eV
energy without entropy= -627.0488802049 energy(sigma->0) = -627.08591248
d Force = 0.6450327E-01[ 0.364E-01, 0.926E-01] d Energy = 0.6426634E-01 0.237E-03
d Force = 0.4210103E+00[ 0.349E+00, 0.493E+00] d Ewald = 0.4207834E+00 0.227E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.064266 1 .order -0.064503 -0.092626 -0.036380
(g-gl).g = 0.167E+00 g.g = 0.246E+00 gl.gl = 0.336E+00
g(Force) = 0.246E+00 g(Stress)= 0.000E+00 ortho = 0.228E-02
gamma = 0.49823
trial = 0.37555
opt step = 0.62920 (harmonic = 0.61846) maximal distance =0.02489997
next E = -627.116641 (d E = -0.07648)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.4616872E-02 (-0.4089547E+00)
number of electron 378.9999834 magnetization
augmentation part 18.6762973 magnetization
free energy = -0.627109046226E+03 energy without entropy= -0.627053477611E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 2) ---------------------------------------
eigenvalue-minimisations : 4398
total energy-change (2. order) :-0.8626629E-02 (-0.1036790E-01)
number of electron 378.9999834 magnetization
augmentation part 18.6768333 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9006
0.9006
free energy = -0.627117672855E+03 energy without entropy= -0.627062116049E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 3) ---------------------------------------
eigenvalue-minimisations : 4596
total energy-change (2. order) : 0.1074006E-02 (-0.2183670E-03)
number of electron 378.9999834 magnetization
augmentation part 18.6764949 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4668
1.0093 1.9243
free energy = -0.627116598849E+03 energy without entropy= -0.627061056793E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 4) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) : 0.4890614E-03 (-0.2385662E-03)
number of electron 378.9999834 magnetization
augmentation part 18.6766745 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2434
1.9844 0.9504 0.7954
free energy = -0.627116109788E+03 energy without entropy= -0.627060594214E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 5) ---------------------------------------
eigenvalue-minimisations : 4524
total energy-change (2. order) : 0.7813287E-05 (-0.6412268E-04)
number of electron 378.9999834 magnetization
augmentation part 18.6765836 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2011
2.1827 0.9781 0.9781 0.6655
free energy = -0.627116101975E+03 energy without entropy= -0.627060590000E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 6) ---------------------------------------
eigenvalue-minimisations : 4434
total energy-change (2. order) : 0.1388093E-04 (-0.2091697E-04)
number of electron 378.9999834 magnetization
augmentation part 18.6764931 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2154
2.3725 1.0489 1.0489 0.8034 0.8034
free energy = -0.627116088094E+03 energy without entropy= -0.627060580968E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 7) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) : 0.6728336E-05 (-0.1757838E-05)
number of electron 378.9999834 magnetization
augmentation part 18.6764931 magnetization
free energy = -0.627116081366E+03 energy without entropy= -0.627060577053E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7089 0.6991 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.6862 2 -84.7975 3 -86.6367 4 -86.0717 5 -86.4213
6 -85.9886 7 -86.4190 8 -87.0476 9 -86.5722 10 -87.0403
11 -87.0527 12 -86.2831 13 -86.5546 14 -85.8832 15 -86.6376
16 -86.5687 17 -86.2960 18 -86.7960 19 -85.8961 20 -86.5832
21 -85.8896 22 -86.9644 23 -86.6423 24 -86.8254 25 -86.2618
26 -73.0104 27 -72.8413 28 -72.5816 29 -72.3703 30 -72.6528
31 -72.6774 32 -72.9025 33 -72.9925 34 -72.6195 35 -72.5292
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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 -3946.22031 -4430.09280 -3493.83004 181.39617 -210.97551 46.53073
Hartree 2703.94558 2404.75180 3023.04793 -153.21995 -105.61550 32.91973
E(xc) -1640.51708 -1640.62510 -1640.97637 0.39103 -0.28609 -0.01491
Local -3993.52107 -3210.08381 -4760.58433 4.43246 311.43571 -75.30066
n-local -99.80441 -108.24506 -98.44089 15.81602 -4.51629 -0.84561
augment 89.45036 90.99141 87.26221 -3.45986 -0.21455 -0.36763
Kinetic 6401.12147 6424.04345 6404.10147 -59.88721 14.29466 -5.07789
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.1677883 8.1175482 -2.0423471 -14.5313378 4.1224279 -2.1562296
in kB -12.4776826 12.4009323 -3.1200317 -22.1990842 6.2977081 -3.2940065
external PRESSURE = -1.0655940 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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0.190E+02 -.221E+02 -.353E+02 -.196E+02 0.225E+02 0.402E+02 0.806E+00 -.244E+00 -.477E+01 0.149E-03 -.498E-03 -.756E-03
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-----------------------------------------------------------------------------------------------
0.733E+02 -.977E+02 -.224E+02 -.540E-12 -.479E-12 0.995E-13 -.733E+02 0.976E+02 0.224E+02 0.209E-01 -.482E-02 0.173E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.18537 6.61342 8.51696 -0.074490 -0.117413 0.064899
7.94970 5.43417 8.23138 0.121208 0.007803 -0.037351
3.70430 4.70366 0.24980 0.316529 0.045141 0.194313
2.13089 8.25265 2.71758 0.047724 0.012638 0.008917
6.96638 8.42576 0.28944 -0.083737 -0.089743 -0.184496
6.21625 5.61499 6.75622 -0.146574 0.103353 0.105909
2.21022 1.24338 5.05354 -0.055110 0.271532 -0.121200
5.27392 4.41891 2.91314 0.043850 0.296559 0.068256
5.46864 1.07535 9.44264 -0.087268 0.031314 -0.048721
0.27459 4.92364 5.44047 0.102834 0.003222 0.091140
4.38946 0.02577 6.92956 0.045905 -0.148306 0.210513
2.21037 2.49932 9.84508 0.042934 0.082571 -0.194572
10.09931 1.14562 8.94323 -0.022808 0.165021 -0.258654
8.58938 8.92854 4.21935 0.075962 -0.109193 0.043766
6.11074 1.64396 2.11936 -0.133744 0.238195 0.145044
9.94596 7.09538 0.74497 -0.017415 -0.113539 -0.068752
8.82860 3.45890 7.31805 -0.045736 -0.004328 -0.128427
6.13161 2.44832 6.95235 -0.059277 0.150588 0.088092
1.50579 2.10839 2.40570 0.059701 0.012007 -0.084401
5.85448 8.24201 5.38858 -0.090796 -0.219870 0.045533
0.28592 9.51994 6.52052 0.070029 -0.109785 0.045347
5.03261 8.91902 2.57216 0.045789 -0.142764 -0.080014
0.27553 6.93197 7.82342 -0.066460 0.023044 -0.206727
8.22529 5.95642 3.28755 -0.226307 -0.237923 -0.062979
9.32766 1.33762 1.84513 -0.126260 -0.053531 -0.101720
6.25263 7.46126 9.33005 0.146557 0.156216 0.116026
4.94878 4.70400 1.31452 0.033914 -0.050533 -0.070985
2.05563 0.90051 3.44265 -0.080066 -0.045254 -0.009098
2.42778 1.68900 1.08168 -0.210800 -0.126573 0.341918
3.60473 3.32464 9.45825 -0.133043 0.043930 -0.037297
6.04979 8.10312 1.60206 -0.062467 -0.018788 0.162997
6.33057 6.69789 5.55015 -0.041874 0.281377 -0.165141
4.22418 0.40061 8.53763 0.041884 -0.028021 -0.159366
5.17148 1.66644 0.76499 0.014793 -0.009360 0.061326
8.14406 7.57394 3.42949 0.065577 0.103487 0.078509
6.05203 2.35617 8.58455 -0.011719 -0.054591 0.012452
5.44101 1.13488 6.34183 -0.056486 -0.199924 -0.042481
0.53231 6.66442 9.44313 -0.139490 0.042075 0.147673
1.55850 1.44291 8.78193 0.050929 0.095208 -0.083398
1.52925 4.75364 4.40100 0.288782 -0.044060 0.233801
3.78471 4.63112 3.64920 0.244165 0.289881 0.351727
8.80144 6.87129 7.68816 0.122661 -0.013687 0.043501
1.03993 7.88488 1.50902 0.053408 -0.045551 0.039788
7.71634 2.44783 6.55674 0.119955 0.055079 -0.044537
9.36427 2.58120 8.60515 0.094034 -0.235561 0.185815
6.65710 5.31970 3.21683 0.173423 -0.146281 -0.056912
4.89861 8.25267 4.06168 -0.079342 -0.007407 -0.059644
4.98846 8.63255 6.78233 -0.091692 0.115516 0.055815
9.82289 8.61261 5.27515 -0.056859 0.000403 -0.009753
3.51979 8.84680 1.94287 -0.058714 -0.043872 -0.028712
5.78219 0.19769 2.80132 0.005916 -0.027899 -0.033374
0.83035 5.80630 6.72871 -0.122420 -0.052039 0.038520
10.01257 3.49394 6.14432 0.019460 0.199519 -0.070877
9.10941 5.42127 4.59790 0.083860 -0.040177 0.014810
2.82042 2.78597 5.01049 0.025141 0.290697 0.009254
9.81149 0.73612 0.35608 -0.190349 -0.047874 0.086742
3.84208 6.13344 9.43689 -0.067372 -0.121353 0.015882
8.66080 8.21126 0.49397 0.001744 0.018026 -0.047482
3.19780 0.02680 5.73788 0.011326 0.061246 0.051208
1.23602 8.32898 7.36981 -0.014774 0.115107 -0.109898
5.62076 2.78803 3.28530 0.005832 -0.175201 -0.077582
7.74707 2.03454 1.63259 0.184692 -0.064112 -0.023026
0.79340 0.90772 5.92544 0.127840 0.083437 -0.125414
2.14148 4.69180 0.94715 -0.186880 -0.060882 -0.096342
6.82131 10.03539 9.57968 -0.039160 -0.011600 -0.021495
5.28914 4.01116 6.33750 0.044488 -0.046984 -0.030046
9.32582 0.14565 3.23624 -0.018772 -0.043817 -0.028891
1.16558 3.96933 0.10326 0.049032 0.011955 0.035950
9.32479 10.03304 7.87612 0.064203 -0.033737 -0.113070
7.18816 9.44623 5.26520 0.098788 0.168793 0.030026
9.28937 5.63636 1.76276 -0.085183 -0.051811 -0.087067
2.72431 4.02342 4.31495 -0.110944 -0.251692 0.186278
2.91304 6.32750 9.04058 0.100235 0.066726 -0.046096
9.08360 9.14835 0.38870 -0.006465 -0.052991 -0.025333
3.15577 9.31277 5.20878 -0.000173 -0.076342 -0.095566
2.01745 7.97279 6.80538 -0.098366 0.007570 0.050426
4.98048 2.44245 4.00908 0.013411 -0.063593 -0.155336
7.72489 2.70425 0.85126 -0.046549 -0.027786 0.017726
0.09672 1.65081 5.98163 -0.064135 0.053637 -0.010355
1.82246 5.54952 1.39273 -0.093696 -0.042050 0.136770
6.99046 9.69989 8.54726 0.021749 -0.043110 -0.004063
9.36704 0.88442 4.07099 0.015180 -0.033050 -0.077246
0.83066 4.52509 9.38060 -0.019342 0.012667 -0.000136
8.45806 0.41640 7.49036 -0.054123 0.013383 -0.039492
7.56690 9.59467 6.28123 -0.004032 0.014169 -0.042731
-0.01451 5.06161 2.15548 -0.118196 -0.036758 -0.034496
7.67085 0.51137 9.83585 0.046920 0.031022 0.026507
0.21836 9.96358 3.22182 -0.061865 -0.023921 -0.026043
0.26515 3.71661 0.67366 -0.046544 -0.050801 -0.011729
8.97994 9.16143 8.43779 0.005606 0.009999 0.019212
6.75454 0.22897 4.92969 0.073279 -0.021404 -0.027895
8.75841 4.98960 1.04399 -0.030971 0.002690 0.000121
5.30484 4.08357 7.46601 0.139497 0.134515 0.131561
6.28920 3.97165 5.82030 0.178101 -0.004473 0.012349
-----------------------------------------------------------------------------------
total drift: 0.009808 -0.016040 0.043767
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -627.1160813655 eV
energy without entropy= -627.0605770528 energy(sigma->0) = -627.09757993
d Force = 0.1164381E-01[-0.128E-02, 0.246E-01] d Energy = 0.1165275E-01-0.895E-05
d Force = 0.2036473E+00[ 0.171E+00, 0.236E+00] d Ewald = 0.2035803E+00 0.670E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.3199037E-01 (-0.9745006E+00)
number of electron 378.9999860 magnetization
augmentation part 18.6820841 magnetization
free energy = -0.627148078463E+03 energy without entropy= -0.627092514551E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 2) ---------------------------------------
eigenvalue-minimisations : 4353
total energy-change (2. order) :-0.2004217E-01 (-0.2306215E-01)
number of electron 378.9999859 magnetization
augmentation part 18.6860050 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8725
0.8725
free energy = -0.627168120638E+03 energy without entropy= -0.627112553552E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 3) ---------------------------------------
eigenvalue-minimisations : 4515
total energy-change (2. order) : 0.1730302E-02 (-0.3926232E-03)
number of electron 378.9999859 magnetization
augmentation part 18.6844544 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4660
1.0233 1.9088
free energy = -0.627166390335E+03 energy without entropy= -0.627110824075E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 4) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) : 0.7226324E-03 (-0.4302366E-03)
number of electron 378.9999859 magnetization
augmentation part 18.6838971 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2513
1.9983 0.9798 0.7759
free energy = -0.627165667703E+03 energy without entropy= -0.627110102819E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 5) ---------------------------------------
eigenvalue-minimisations : 4443
total energy-change (2. order) :-0.2275459E-04 (-0.9915754E-04)
number of electron 378.9999859 magnetization
augmentation part 18.6839701 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2205
2.2105 0.8293 0.9210 0.9210
free energy = -0.627165690458E+03 energy without entropy= -0.627110125746E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 6) ---------------------------------------
eigenvalue-minimisations : 4389
total energy-change (2. order) : 0.8630213E-05 (-0.2991927E-04)
number of electron 378.9999859 magnetization
augmentation part 18.6838274 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2281
2.2577 1.0429 1.0429 0.8984 0.8984
free energy = -0.627165681827E+03 energy without entropy= -0.627110117364E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 7) ---------------------------------------
eigenvalue-minimisations : 3453
total energy-change (2. order) : 0.4857677E-05 (-0.3172380E-05)
number of electron 378.9999859 magnetization
augmentation part 18.6838274 magnetization
free energy = -0.627165676970E+03 energy without entropy= -0.627110112194E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7089 0.6991 0.7672 0.5201
(the norm of the test charge is 1.0000)
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16 -86.5590 17 -86.3102 18 -86.8067 19 -85.8741 20 -86.5654
21 -85.8905 22 -86.9398 23 -86.6526 24 -86.8422 25 -86.2458
26 -73.0000 27 -72.8860 28 -72.5946 29 -72.3546 30 -72.6533
31 -72.6808 32 -72.9029 33 -72.9746 34 -72.6107 35 -72.5203
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91 -34.1054 92 -34.1823 93 -36.1003 94 -36.1516
E-fermi : 4.3291 XC(G=0): -9.0595 alpha+bet : -9.9475
k-point 1 : 0.0000 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 -3938.02865 -4427.95924 -3503.55940 184.70753 -203.25276 42.15691
Hartree 2705.76779 2408.27992 3017.71961 -150.28293 -102.73718 32.14976
E(xc) -1640.61533 -1640.70373 -1641.06189 0.40522 -0.30092 0.00000
Local -4002.71171 -3215.98311 -4745.80493 -1.85589 301.23402 -70.43507
n-local -99.54685 -108.68937 -98.85586 15.68573 -4.09708 -1.25234
augment 89.46042 91.10280 87.36218 -3.47383 -0.25314 -0.32086
Kinetic 6400.67746 6425.05443 6404.71658 -60.28253 13.96801 -4.62755
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.6192060 8.4793661 -2.1060482 -15.0966970 4.5609460 -2.3291481
in kB -11.6396300 12.9536705 -3.2173460 -23.0627662 6.9676189 -3.5581689
external PRESSURE = -0.6344351 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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0.917E+02 -.544E+02 0.210E+02 -.110E+03 0.539E+02 -.313E+02 0.187E+02 0.512E+00 0.103E+02 -.227E-02 0.217E-02 -.201E-02
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0.270E+02 0.327E+02 0.291E+02 -.296E+02 -.359E+02 -.327E+02 0.258E+01 0.312E+01 0.353E+01 -.223E-03 -.167E-03 0.202E-03
0.186E+02 -.221E+02 -.353E+02 -.192E+02 0.224E+02 0.400E+02 0.778E+00 -.247E+00 -.472E+01 -.295E-03 0.323E-03 0.192E-03
-.263E+02 -.696E+01 0.295E+02 0.303E+02 0.668E+01 -.323E+02 -.397E+01 0.269E+00 0.286E+01 0.384E-03 0.344E-03 -.375E-03
-----------------------------------------------------------------------------------------------
0.724E+02 -.987E+02 -.216E+02 0.156E-12 0.181E-12 0.426E-13 -.725E+02 0.987E+02 0.216E+02 0.297E-01 0.542E-01 0.222E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.18609 6.60740 8.51785 0.024708 -0.007884 0.164977
7.95214 5.43546 8.23050 0.028545 -0.045464 -0.088077
3.70848 4.70441 0.25665 0.022659 0.035836 0.033579
2.13155 8.25345 2.71844 0.028129 0.004329 -0.029682
6.96513 8.42477 0.28936 -0.017088 -0.028729 -0.099594
6.21113 5.61528 6.75304 -0.052700 0.200470 0.053777
2.21038 1.25149 5.05040 0.022623 0.161861 -0.075186
5.26839 4.42182 2.91940 0.332178 0.135710 -0.011732
5.46814 1.07650 9.44283 -0.123644 -0.065965 -0.038914
0.27871 4.92631 5.43932 0.053058 -0.034651 0.141779
4.38865 0.02324 6.93020 -0.012741 -0.125167 0.177507
2.21214 2.50062 9.84193 -0.004184 0.016603 -0.050224
10.10006 1.14987 8.93783 -0.028001 -0.016031 -0.109691
8.59133 8.92655 4.21896 0.004250 -0.011291 0.126870
6.11062 1.64601 2.12196 -0.135340 0.055600 0.061697
9.94449 7.09416 0.74280 -0.013605 -0.114614 -0.014712
8.82803 3.45604 7.31354 0.002652 0.116823 0.004665
6.13238 2.44523 6.95359 -0.185410 0.138501 -0.040448
1.49644 2.10123 2.40134 0.047749 0.100049 -0.089508
5.85175 8.24260 5.38834 -0.087645 0.014203 0.004016
0.29056 9.52213 6.51881 -0.020727 -0.116339 -0.000068
5.03259 8.91538 2.57009 -0.005636 -0.020832 0.008590
0.27538 6.93224 7.82024 -0.036642 0.063398 -0.126590
8.22431 5.95278 3.28740 -0.227063 -0.097079 -0.047693
9.32226 1.33442 1.84246 -0.045757 -0.105794 -0.081813
6.25360 7.46409 9.33194 -0.018573 -0.015261 -0.043291
4.94926 4.70429 1.31564 0.123591 -0.053805 0.103743
2.05418 0.90332 3.44140 -0.055313 -0.059358 0.043421
2.42446 1.68542 1.08277 -0.197623 -0.056988 0.158178
3.60271 3.32927 9.45729 -0.070224 0.020252 -0.013883
6.05111 8.10270 1.60605 0.023573 -0.093689 0.049455
6.32940 6.70474 5.54678 -0.009851 0.009470 -0.035549
4.22248 0.39796 8.53632 0.081941 0.028833 -0.061590
5.17193 1.66709 0.76598 0.013683 0.004933 0.031784
8.14465 7.57494 3.43417 0.052127 -0.166334 -0.008543
6.05011 2.35513 8.58247 0.005478 -0.036258 0.087816
5.44317 1.12824 6.34423 0.023776 -0.078550 -0.031955
0.52905 6.66558 9.44230 -0.106147 0.034687 0.076562
1.55922 1.44443 8.77845 0.073496 0.106364 -0.074188
1.54328 4.75407 4.41677 0.179086 0.075605 0.147351
3.79617 4.63831 3.66142 0.006923 0.266290 0.426972
8.80305 6.86866 7.68761 0.080771 0.024191 0.016404
1.04010 7.87983 1.51025 0.052244 -0.046876 0.056979
7.71514 2.45202 6.55528 0.131208 -0.027064 -0.079594
9.36537 2.58116 8.60554 0.014217 -0.107160 0.075961
6.65840 5.31550 3.22129 0.128233 -0.145631 -0.061476
4.89389 8.25340 4.06112 -0.061244 -0.014113 -0.027489
4.98467 8.63120 6.78416 -0.061849 0.068650 0.004333
9.82236 8.61332 5.27506 0.021179 0.003144 0.045155
3.51940 8.84635 1.94061 -0.066608 -0.060248 -0.027610
5.78079 0.19541 2.80021 0.018876 0.035685 -0.061477
0.82754 5.80421 6.72935 -0.064829 0.024298 0.080047
10.01287 3.50026 6.14412 0.025320 0.082504 -0.069573
9.11454 5.41515 4.59482 0.046827 0.015223 -0.055721
2.82620 2.79231 5.01372 0.038535 0.137449 0.036565
9.80656 0.73513 0.35284 -0.158998 -0.021136 0.004078
3.84104 6.13089 9.43715 0.020106 -0.100856 0.033566
8.66115 8.21142 0.49366 -0.047104 -0.022411 -0.038055
3.19683 0.03166 5.73682 0.011667 0.021081 0.014558
1.23614 8.33125 7.36740 -0.031654 0.047278 -0.046467
5.62155 2.78419 3.28579 -0.057492 0.071221 -0.051509
7.74687 2.03463 1.63336 0.117956 -0.022479 -0.041977
0.79573 0.90985 5.92181 0.022260 0.174730 -0.090871
2.13724 4.69155 0.94459 -0.017636 -0.030433 -0.037001
6.82139 10.03493 9.58039 -0.049146 0.044861 -0.005541
5.28945 4.00915 6.33649 0.125774 -0.069690 0.035768
9.32435 0.14210 3.23593 0.015824 0.029742 -0.075915
1.16505 3.96904 0.10325 -0.016136 -0.015904 -0.005244
9.32621 10.03275 7.87309 0.039227 -0.002785 -0.096591
7.18956 9.45011 5.26424 0.042169 0.031242 0.008174
9.28269 5.63378 1.75971 -0.044299 -0.011292 -0.076895
2.73156 4.02790 4.32880 0.047152 -0.200567 0.094877
2.91500 6.32990 9.03884 0.063482 0.046887 -0.039782
9.08540 9.14643 0.38800 0.002142 -0.001988 -0.033266
3.15518 9.31636 5.20633 -0.002197 -0.008855 -0.068403
2.01616 7.97296 6.80534 -0.037099 -0.007096 0.013406
4.97792 2.43651 4.00374 -0.012935 -0.079711 -0.108886
7.72311 2.70371 0.85090 -0.039165 -0.039504 0.034931
0.09513 1.65161 5.98018 -0.012042 -0.002969 -0.021850
1.81826 5.54404 1.39958 -0.101562 -0.035351 0.128652
6.99061 9.69819 8.54882 0.024412 -0.042004 -0.017326
9.36827 0.88314 4.06928 0.003999 -0.046401 -0.087039
0.82897 4.52516 9.38060 -0.018421 0.003837 0.003410
8.45770 0.41698 7.48871 -0.020356 -0.018462 -0.031823
7.56724 9.59658 6.27975 0.006495 0.019962 -0.010073
-0.02267 5.06034 2.15664 -0.096262 -0.050123 -0.048696
7.67085 0.51249 9.83652 0.029843 0.007767 0.019863
0.21813 9.96302 3.22007 -0.069457 -0.031140 -0.032622
0.26285 3.71418 0.67209 -0.015883 -0.047686 -0.021886
8.98124 9.16121 8.43809 0.028466 0.053741 -0.012286
6.75946 0.23181 4.92787 0.046485 0.028319 -0.045690
8.75620 4.98644 1.03946 -0.052417 -0.007202 -0.002701
5.31250 4.08983 7.46910 0.147388 0.109015 0.044093
6.29675 3.97394 5.82431 0.106226 -0.003426 0.050705
-----------------------------------------------------------------------------------
total drift: 0.001742 -0.013885 0.035077
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -627.1656769697 eV
energy without entropy= -627.1101121944 energy(sigma->0) = -627.14715538
d Force = 0.4943821E-01[ 0.325E-01, 0.664E-01] d Energy = 0.4959560E-01-0.157E-03
d Force =-0.5955894E+00[-0.659E+00,-0.532E+00] d Ewald =-0.5957325E+00 0.143E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.049596 1 .order -0.049438 -0.066399 -0.032477
(g-gl).g = 0.160E+00 g.g = 0.159E+00 gl.gl = 0.246E+00
g(Force) = 0.159E+00 g(Stress)= 0.000E+00 ortho =-0.506E-02
gamma = 0.64980
trial = 0.42628
opt step = 0.81381 (harmonic = 0.83441) maximal distance =0.03010643
next E = -627.180557 (d E = -0.06448)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.9243926E-03 (-0.8057492E+00)
number of electron 378.9999891 magnetization
augmentation part 18.6887815 magnetization
free energy = -0.627166606220E+03 energy without entropy= -0.627111007623E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 2) ---------------------------------------
eigenvalue-minimisations : 4362
total energy-change (2. order) :-0.1666015E-01 (-0.1916900E-01)
number of electron 378.9999890 magnetization
augmentation part 18.6923301 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8736
0.8736
free energy = -0.627183266369E+03 energy without entropy= -0.627127666782E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 3) ---------------------------------------
eigenvalue-minimisations : 4515
total energy-change (2. order) : 0.1453777E-02 (-0.3228482E-03)
number of electron 378.9999890 magnetization
augmentation part 18.6909704 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4695
1.0225 1.9166
free energy = -0.627181812591E+03 energy without entropy= -0.627126214698E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 4) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) : 0.6100576E-03 (-0.3573261E-03)
number of electron 378.9999890 magnetization
augmentation part 18.6904795 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2528
1.9981 0.9796 0.7808
free energy = -0.627181202534E+03 energy without entropy= -0.627125607387E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 5) ---------------------------------------
eigenvalue-minimisations : 4425
total energy-change (2. order) :-0.1898483E-04 (-0.8368971E-04)
number of electron 378.9999890 magnetization
augmentation part 18.6905232 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2165
2.2066 0.8248 0.9174 0.9174
free energy = -0.627181221519E+03 energy without entropy= -0.627125626546E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 6) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) : 0.7321749E-05 (-0.2455230E-04)
number of electron 378.9999890 magnetization
augmentation part 18.6904030 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2281
2.2608 1.0473 1.0473 0.8925 0.8925
free energy = -0.627181214197E+03 energy without entropy= -0.627125619368E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 7) ---------------------------------------
eigenvalue-minimisations : 3255
total energy-change (2. order) : 0.4555674E-05 (-0.2510083E-05)
number of electron 378.9999890 magnetization
augmentation part 18.6904030 magnetization
free energy = -0.627181209641E+03 energy without entropy= -0.627125614550E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7089 0.6991 0.7672 0.5201
(the norm of the test charge is 1.0000)
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6 -86.0178 7 -86.4494 8 -87.0831 9 -86.5824 10 -87.0581
11 -86.9954 12 -86.2950 13 -86.5400 14 -85.8146 15 -86.6102
16 -86.5494 17 -86.3246 18 -86.8176 19 -85.8539 20 -86.5481
21 -85.8905 22 -86.9153 23 -86.6629 24 -86.8577 25 -86.2303
26 -72.9909 27 -72.9276 28 -72.6048 29 -72.3393 30 -72.6547
31 -72.6826 32 -72.9031 33 -72.9575 34 -72.6023 35 -72.5122
36 -72.7159 37 -72.9885 38 -72.5668 39 -72.6928 40 -72.8955
41 -72.7945 42 -72.1000 43 -72.7054 44 -72.7821 45 -72.6047
46 -72.6647 47 -72.8801 48 -73.2088 49 -72.1419 50 -72.6051
51 -72.8498 52 -72.6865 53 -72.6816 54 -72.7744 55 -72.8690
56 -72.9364 57 -65.4823 58 -64.8550 59 -65.0489 60 -64.7694
61 -64.8362 62 -65.2762 63 -64.6360 64 -65.2853 65 -50.0591
66 -50.6108 67 -50.1648 68 -50.8217 69 -49.9727 70 -49.7702
71 -50.2720 72 -30.9816 73 -36.2786 74 -35.7080 75 -36.0522
76 -35.7545 77 -35.7076 78 -36.0744 79 -35.5534 80 -35.8105
81 -34.5531 82 -34.4523 83 -33.8107 84 -34.4346 85 -34.3142
86 -34.2880 87 -34.4456 88 -34.3264 89 -34.1562 90 -34.2453
91 -34.0860 92 -34.1883 93 -36.0751 94 -36.1258
E-fermi : 4.3571 XC(G=0): -9.0594 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 -3930.56593 -4425.94922 -3512.38180 187.69377 -196.20802 38.23510
Hartree 2707.43604 2411.58718 3012.83036 -147.61158 -100.11871 31.42898
E(xc) -1640.70584 -1640.77644 -1641.14109 0.41825 -0.31433 0.01323
Local -4011.08668 -3221.50939 -4732.33480 -7.55555 291.93256 -66.03945
n-local -99.26730 -109.07783 -99.18446 15.56879 -3.71389 -1.60695
augment 89.46617 91.19908 87.44699 -3.48525 -0.28805 -0.27989
Kinetic 6400.29486 6425.97862 6405.27833 -60.64125 13.66829 -4.23153
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.0510222 8.8296619 -2.1088062 -15.6128206 4.9578540 -2.4805192
in kB -10.7716328 13.4888067 -3.2215593 -23.8512327 7.5739632 -3.7894139
external PRESSURE = -0.1681285 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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-----------------------------------------------------------------------------------------------
0.716E+02 -.997E+02 -.207E+02 -.195E-12 0.150E-12 0.263E-12 -.717E+02 0.996E+02 0.207E+02 0.280E-01 0.522E-01 0.206E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.18674 6.60193 8.51866 0.120378 0.099995 0.256892
7.95436 5.43664 8.22971 -0.049569 -0.093398 -0.132810
3.71229 4.70509 0.26288 -0.257433 0.031801 -0.120238
2.13215 8.25417 2.71923 0.010617 -0.003310 -0.063098
6.96400 8.42387 0.28928 0.045075 0.027455 -0.018188
6.20649 5.61554 6.75014 0.023863 0.279553 -0.000624
2.21052 1.25887 5.04754 0.087517 0.063499 -0.037575
5.26335 4.42446 2.92508 0.613065 -0.011586 -0.094897
5.46769 1.07754 9.44301 -0.155009 -0.156672 -0.027813
0.28245 4.92874 5.43829 0.006819 -0.064503 0.187867
4.38791 0.02094 6.93078 -0.070226 -0.108010 0.144148
2.21374 2.50181 9.83905 -0.047239 -0.040923 0.085601
10.10073 1.15374 8.93292 -0.032629 -0.185356 0.024967
8.59310 8.92474 4.21860 -0.060904 0.080408 0.201023
6.11052 1.64787 2.12433 -0.135806 -0.117332 -0.016548
9.94316 7.09305 0.74083 -0.011869 -0.115517 0.036359
8.82750 3.45343 7.30943 0.046513 0.227611 0.125395
6.13308 2.44242 6.95472 -0.296525 0.117080 -0.154795
1.48793 2.09471 2.39738 0.031382 0.187611 -0.095716
5.84928 8.24314 5.38813 -0.084082 0.231363 -0.035549
0.29478 9.52411 6.51725 -0.104771 -0.120485 -0.040725
5.03258 8.91207 2.56822 -0.060291 0.094028 0.092668
0.27525 6.93249 7.81734 -0.007760 0.101233 -0.050130
8.22343 5.94948 3.28726 -0.222752 0.027368 -0.033827
9.31735 1.33151 1.84003 0.028044 -0.157000 -0.063633
6.25449 7.46665 9.33366 -0.165575 -0.171410 -0.186702
4.94970 4.70456 1.31667 0.209871 -0.055787 0.264865
2.05287 0.90587 3.44026 -0.032612 -0.071219 0.090083
2.42145 1.68217 1.08376 -0.184327 0.006341 -0.003257
3.60087 3.33347 9.45641 -0.012569 0.002076 0.006504
6.05231 8.10232 1.60968 0.104015 -0.164074 -0.055149
6.32834 6.71096 5.54372 0.021083 -0.240083 0.079252
4.22093 0.39555 8.53513 0.116723 0.080066 0.025688
5.17234 1.66768 0.76688 0.012820 0.019503 0.004783
8.14518 7.57585 3.43842 0.037890 -0.411537 -0.090313
6.04836 2.35419 8.58058 0.021205 -0.018198 0.156624
5.44513 1.12220 6.34642 0.095583 0.031080 -0.023256
0.52608 6.66665 9.44155 -0.075320 0.027416 0.011687
1.55988 1.44581 8.77529 0.093940 0.117399 -0.067644
1.55603 4.75447 4.43110 0.071319 0.190945 0.075812
3.80659 4.64485 3.67252 -0.215804 0.247278 0.501908
8.80452 6.86627 7.68711 0.042144 0.058983 -0.007712
1.04025 7.87525 1.51137 0.050850 -0.049580 0.070138
7.71405 2.45583 6.55396 0.139676 -0.101261 -0.113166
9.36637 2.58111 8.60590 -0.059675 0.011947 -0.023481
6.65958 5.31169 3.22535 0.087806 -0.145660 -0.065759
4.88960 8.25407 4.06061 -0.045145 -0.022123 0.001466
4.98123 8.62999 6.78582 -0.035692 0.025713 -0.040443
9.82188 8.61397 5.27497 0.092951 0.004739 0.095997
3.51905 8.84594 1.93855 -0.074057 -0.076537 -0.028080
5.77951 0.19334 2.79921 0.031235 0.094334 -0.086990
0.82498 5.80231 6.72993 -0.011920 0.093995 0.116886
10.01314 3.50601 6.14394 0.030748 -0.022503 -0.067902
9.11920 5.40960 4.59202 0.014513 0.065577 -0.118916
2.83145 2.79808 5.01664 0.052284 -0.006406 0.062596
9.80208 0.73424 0.34990 -0.131548 0.003346 -0.068345
3.84008 6.12857 9.43739 0.098393 -0.083726 0.049020
8.66147 8.21157 0.49339 -0.091842 -0.060444 -0.030807
3.19594 0.03608 5.73585 0.014284 -0.015609 -0.016631
1.23625 8.33332 7.36522 -0.046375 -0.015929 0.012556
5.62227 2.78069 3.28624 -0.117233 0.295592 -0.021957
7.74669 2.03472 1.63405 0.057256 0.016841 -0.059379
0.79784 0.91178 5.91850 -0.072536 0.258371 -0.059187
2.13338 4.69133 0.94227 0.134263 0.001847 0.018989
6.82147 10.03451 9.58105 -0.058988 0.096235 0.008128
5.28974 4.00732 6.33557 0.202120 -0.087456 0.096789
9.32301 0.13887 3.23564 0.047247 0.096524 -0.117804
1.16457 3.96878 0.10324 -0.076016 -0.042021 -0.042394
9.32750 10.03249 7.87034 0.018173 0.022842 -0.078551
7.19084 9.45363 5.26337 -0.005365 -0.093256 -0.012016
9.27661 5.63143 1.75694 -0.006267 0.028624 -0.067960
2.73815 4.03197 4.34138 0.190695 -0.158980 0.009709
2.91677 6.33208 9.03727 0.030990 0.029443 -0.033639
9.08704 9.14468 0.38736 0.010514 0.044669 -0.040584
3.15464 9.31961 5.20410 -0.003636 0.051386 -0.044712
2.01499 7.97311 6.80529 0.018904 -0.020503 -0.020640
4.97560 2.43112 3.99890 -0.036317 -0.094680 -0.068478
7.72150 2.70323 0.85058 -0.032050 -0.050070 0.050211
0.09368 1.65233 5.97887 0.035484 -0.054430 -0.033094
1.81443 5.53906 1.40581 -0.107524 -0.032354 0.119659
6.99074 9.69665 8.55024 0.027057 -0.041031 -0.029774
9.36940 0.88199 4.06773 -0.006016 -0.058679 -0.096129
0.82742 4.52522 9.38061 -0.017483 -0.003939 0.006380
8.45738 0.41751 7.48721 0.010292 -0.047402 -0.025344
7.56756 9.59832 6.27841 0.016459 0.025297 0.019444
-0.03009 5.05918 2.15768 -0.076518 -0.062423 -0.062039
7.67086 0.51350 9.83713 0.014881 -0.013351 0.013879
0.21792 9.96251 3.21847 -0.076220 -0.037758 -0.038798
0.26076 3.71197 0.67066 0.012482 -0.044790 -0.031205
8.98241 9.16102 8.43837 0.049206 0.093221 -0.040737
6.76394 0.23440 4.92623 0.022477 0.074022 -0.062602
8.75419 4.98357 1.03534 -0.071470 -0.016088 -0.004964
5.31945 4.09553 7.47191 0.152262 0.084007 -0.034106
6.30361 3.97601 5.82795 0.039594 -0.003277 0.082839
-----------------------------------------------------------------------------------
total drift: -0.021812 -0.011871 0.042813
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -627.1812096412 eV
energy without entropy= -627.1256145501 energy(sigma->0) = -627.16267794
d Force = 0.1537279E-01[ 0.122E-02, 0.295E-01] d Energy = 0.1553267E-01-0.160E-03
d Force =-0.6503258E+00[-0.702E+00,-0.599E+00] d Ewald =-0.6504280E+00 0.102E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.2708857E-01 (-0.1110322E+01)
number of electron 378.9999938 magnetization
augmentation part 18.6942508 magnetization
free energy = -0.627208302767E+03 energy without entropy= -0.627152702910E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 2) ---------------------------------------
eigenvalue-minimisations : 4308
total energy-change (2. order) :-0.2300882E-01 (-0.2620407E-01)
number of electron 378.9999937 magnetization
augmentation part 18.6969084 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8425
0.8425
free energy = -0.627231311586E+03 energy without entropy= -0.627175714056E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 3) ---------------------------------------
eigenvalue-minimisations : 4515
total energy-change (2. order) : 0.1935465E-02 (-0.4307272E-03)
number of electron 378.9999937 magnetization
augmentation part 18.6956110 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4445
1.0215 1.8676
free energy = -0.627229376121E+03 energy without entropy= -0.627173781004E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 4) ---------------------------------------
eigenvalue-minimisations : 4443
total energy-change (2. order) : 0.7931495E-03 (-0.5816260E-03)
number of electron 378.9999937 magnetization
augmentation part 18.6944868 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2063
1.9182 0.9818 0.7188
free energy = -0.627228582972E+03 energy without entropy= -0.627172991472E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 5) ---------------------------------------
eigenvalue-minimisations : 4335
total energy-change (2. order) :-0.1211154E-04 (-0.1338369E-03)
number of electron 378.9999938 magnetization
augmentation part 18.6947850 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1794
2.1433 0.8298 0.8723 0.8723
free energy = -0.627228595083E+03 energy without entropy= -0.627173004282E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 6) ---------------------------------------
eigenvalue-minimisations : 4398
total energy-change (2. order) : 0.2087992E-04 (-0.4312272E-04)
number of electron 378.9999937 magnetization
augmentation part 18.6946818 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1988
2.2371 0.9615 0.9615 0.9170 0.9170
free energy = -0.627228574203E+03 energy without entropy= -0.627172983826E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 7) ---------------------------------------
eigenvalue-minimisations : 3561
total energy-change (2. order) : 0.7682829E-06 (-0.4293517E-05)
number of electron 378.9999937 magnetization
augmentation part 18.6946818 magnetization
free energy = -0.627228573435E+03 energy without entropy= -0.627172982929E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7089 0.6991 0.7672 0.5201
(the norm of the test charge is 1.0000)
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6 -86.0204 7 -86.4432 8 -87.0784 9 -86.5831 10 -87.0308
11 -87.0013 12 -86.3013 13 -86.5481 14 -85.8390 15 -86.6133
16 -86.5409 17 -86.3159 18 -86.8007 19 -85.8383 20 -86.5840
21 -85.8998 22 -86.9420 23 -86.6599 24 -86.8421 25 -86.2172
26 -73.0172 27 -72.9318 28 -72.5957 29 -72.3505 30 -72.6579
31 -72.6897 32 -72.9134 33 -72.9902 34 -72.6001 35 -72.5032
36 -72.6883 37 -72.9714 38 -72.5544 39 -72.6938 40 -72.8540
41 -72.7468 42 -72.0994 43 -72.6946 44 -72.7441 45 -72.5954
46 -72.7190 47 -72.9097 48 -73.2337 49 -72.1703 50 -72.6156
51 -72.8742 52 -72.6940 53 -72.6693 54 -72.7390 55 -72.8923
56 -72.9394 57 -65.4881 58 -64.8507 59 -65.0384 60 -64.7867
61 -64.8447 62 -65.2642 63 -64.6189 64 -65.2883 65 -50.0639
66 -50.6072 67 -50.1673 68 -50.8185 69 -49.9788 70 -49.7981
71 -50.2573 72 -30.9289 73 -36.2745 74 -35.6905 75 -36.0328
76 -35.7730 77 -35.7184 78 -36.0805 79 -35.5735 80 -35.7889
81 -34.5465 82 -34.4620 83 -33.8069 84 -34.4367 85 -34.3340
86 -34.2797 87 -34.4380 88 -34.3362 89 -34.1567 90 -34.2480
91 -34.0953 92 -34.1785 93 -36.0528 94 -36.1015
E-fermi : 4.3772 XC(G=0): -9.0591 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 -3933.78786 -4413.16350 -3524.11649 197.09548 -189.84245 37.13600
Hartree 2706.72073 2418.01954 3004.50240 -142.98226 -97.32533 30.76445
E(xc) -1640.76276 -1640.84518 -1641.21767 0.42354 -0.31864 0.01197
Local -4007.46586 -3239.99189 -4712.48850 -20.97527 282.98422 -64.34469
n-local -99.67315 -108.98415 -99.41133 15.76693 -3.45231 -1.62283
augment 89.52155 91.21389 87.49594 -3.52266 -0.32635 -0.26813
Kinetic 6400.75379 6425.90865 6405.91409 -61.48787 13.22193 -4.18393
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.3158998 9.5350233 -1.9438894 -15.6821003 4.9410663 -2.5071579
in kB -11.1762783 14.5663660 -2.9696209 -23.9570691 7.5483172 -3.8301090
external PRESSURE = 0.1401556 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
-----------------------------------------------------------------------------------------------
0.589E+02 0.456E+02 0.655E+02 -.579E+02 -.489E+02 -.687E+02 -.951E+00 0.329E+01 0.333E+01 0.222E-03 0.358E-02 0.282E-02
0.474E+02 0.640E+02 -.788E+02 -.515E+02 -.683E+02 0.814E+02 0.392E+01 0.418E+01 -.272E+01 -.159E-02 0.203E-02 0.134E-02
-.211E+02 -.747E+02 0.210E+02 0.153E+02 0.761E+02 -.200E+02 0.564E+01 -.138E+01 -.106E+01 0.319E-02 0.112E-02 -.178E-02
0.197E+02 0.536E+02 -.945E+02 -.204E+02 -.559E+02 0.104E+03 0.684E+00 0.226E+01 -.930E+01 0.310E-02 0.353E-02 -.259E-02
-.208E+02 0.333E+01 0.592E+01 0.209E+02 0.102E+01 -.812E+01 -.524E-01 -.432E+01 0.218E+01 -.330E-02 0.114E-02 0.175E-02
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-----------------------------------------------------------------------------------------------
0.716E+02 -.988E+02 -.223E+02 0.355E-12 0.266E-14 -.533E-13 -.717E+02 0.988E+02 0.223E+02 0.768E-02 -.155E-01 0.389E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.18961 6.59872 8.52425 0.023090 -0.018270 0.138077
7.95548 5.43598 8.22647 -0.105248 -0.070214 -0.147746
3.71098 4.70632 0.26641 -0.148936 -0.003031 -0.047182
2.13291 8.25477 2.71878 -0.032051 -0.025469 -0.029775
6.96379 8.42355 0.28887 0.028969 0.025945 -0.020805
6.20261 5.62105 6.74744 0.037516 0.176372 0.080276
2.21230 1.26693 5.04418 0.073001 -0.050798 0.059337
5.27021 4.42671 2.92859 0.270704 -0.046500 0.032618
5.46435 1.07556 9.44265 -0.058252 -0.064921 0.023083
0.28606 4.92978 5.44085 -0.009603 -0.024252 0.042826
4.38591 0.01677 6.93403 -0.079700 0.046461 -0.015892
2.21435 2.50214 9.83799 -0.072665 -0.028989 0.127840
10.10075 1.15384 8.92882 0.019990 -0.155176 0.058311
8.59360 8.92458 4.22205 -0.061999 -0.064004 0.030572
6.10786 1.64739 2.12622 -0.028107 -0.032791 -0.093604
9.94169 7.08984 0.73967 -0.018160 -0.062313 0.069756
8.82789 3.45530 7.30797 0.042023 0.165311 0.116260
6.12816 2.44201 6.95286 -0.092029 0.091987 -0.083416
1.48061 2.09218 2.39189 -0.009177 0.186752 0.041939
5.84539 8.24799 5.38726 -0.027343 0.100935 -0.014354
0.29673 9.52370 6.51504 -0.061536 0.085603 -0.068605
5.03143 8.91077 2.56821 -0.051867 0.089850 0.005773
0.27498 6.93463 7.81369 0.001141 0.086784 0.092980
8.21841 5.94692 3.28650 -0.006068 -0.029196 -0.019135
9.31330 1.32585 1.83658 0.067817 -0.094011 -0.058667
6.25220 7.46582 9.33175 -0.021433 -0.014851 -0.037269
4.95406 4.70376 1.32260 0.045537 -0.026077 0.116261
2.05104 0.90690 3.44090 -0.028745 -0.010885 0.020611
2.41518 1.67926 1.08462 -0.109070 0.015884 -0.157968
3.59892 3.33743 9.45572 0.008765 -0.039754 0.036320
6.05538 8.09887 1.61202 0.051154 -0.126988 -0.035061
6.32776 6.71223 5.54236 -0.021011 -0.058337 -0.004533
4.22169 0.39482 8.53451 0.042624 0.058038 0.080001
5.17296 1.66859 0.76780 -0.028417 0.000867 -0.050943
8.14640 7.56894 3.44068 0.054775 -0.140359 0.007755
6.04714 2.35298 8.58177 0.008824 -0.021608 0.083512
5.44875 1.11716 6.34802 0.023613 -0.041169 -0.002745
0.52190 6.66815 9.44108 -0.033988 0.023424 -0.063558
1.56227 1.44931 8.77108 0.021037 0.070815 -0.056543
1.56923 4.75843 4.44587 -0.037660 0.205263 0.051065
3.81222 4.65558 3.69231 0.070640 0.208369 0.287288
8.80668 6.86516 7.68651 -0.039132 0.080129 -0.028063
1.04135 7.87005 1.51373 -0.007383 -0.073115 0.032277
7.71566 2.45748 6.55060 0.000500 -0.096431 -0.056430
9.36618 2.58130 8.60578 -0.069262 0.042135 -0.064579
6.66232 5.30539 3.22790 0.106377 -0.087267 -0.037847
4.88476 8.25427 4.06016 -0.019894 -0.012729 0.028475
4.97736 8.62934 6.78661 0.002625 -0.033324 -0.072488
9.82318 8.61466 5.27669 0.064419 -0.028143 0.033104
3.51732 8.84411 1.93610 0.019491 -0.057608 -0.037368
5.77891 0.19319 2.79663 0.000606 0.016759 -0.043617
0.82238 5.80231 6.73267 0.042549 0.121720 0.135080
10.01398 3.51094 6.14250 -0.003967 -0.130957 0.011671
9.12382 5.40566 4.58718 0.022285 0.074346 -0.120373
2.83732 2.80333 5.02055 0.072570 -0.212850 0.112629
9.79543 0.73346 0.34587 -0.081775 -0.020769 -0.139404
3.84105 6.12484 9.43853 0.061588 -0.015274 0.024100
8.66004 8.21058 0.49255 -0.027210 -0.021502 -0.030591
3.19538 0.03989 5.73464 0.034629 -0.022638 0.003842
1.23548 8.33494 7.36342 0.009281 -0.050782 0.034136
5.62073 2.78300 3.28624 -0.106738 0.173197 -0.010326
7.74759 2.03511 1.63358 -0.056159 -0.043141 0.033354
0.79845 0.91845 5.91431 -0.006859 0.021408 -0.007910
2.13232 4.69115 0.94046 0.058880 0.066280 0.100465
6.82043 10.03594 9.58181 -0.032252 0.027842 -0.015588
5.29381 4.00398 6.33654 0.197031 0.000445 0.121445
9.32265 0.13769 3.23316 -0.007684 0.009328 -0.078264
1.16270 3.96774 0.10244 -0.043187 -0.047671 -0.046413
9.32904 10.03267 7.86631 -0.007535 0.016737 -0.050806
7.19193 9.45515 5.26234 -0.082642 -0.075047 -0.000391
9.27084 5.62978 1.75308 -0.014267 0.018046 -0.033184
2.74788 4.03277 4.35328 0.161357 0.053331 -0.018087
2.91901 6.33466 9.03517 0.076799 -0.000595 0.003337
9.08876 9.14390 0.38600 -0.023181 -0.004497 -0.039875
3.15408 9.32361 5.20118 -0.010917 0.078449 -0.033796
2.01426 7.97286 6.80486 0.027983 -0.016304 -0.024888
4.97275 2.42431 3.99310 -0.039680 -0.052166 -0.050097
7.71939 2.70183 0.85122 -0.023877 -0.004491 -0.006065
0.09300 1.65198 5.97702 -0.068107 0.058448 -0.028499
1.80885 5.53381 1.41386 -0.068520 -0.095778 0.085539
6.99138 9.69444 8.55100 0.017623 -0.017610 0.002148
9.37033 0.87981 4.06447 -0.005611 -0.025747 -0.076160
0.82566 4.52521 9.38074 -0.020241 -0.002169 -0.001484
8.45727 0.41711 7.48534 0.019708 -0.044639 -0.027400
7.56816 9.60041 6.27752 0.009841 0.022340 0.020550
-0.03843 5.05693 2.15749 -0.059669 -0.070575 -0.064556
7.67114 0.51420 9.83796 -0.012228 -0.023331 0.008379
0.21628 9.96132 3.21626 -0.039667 -0.052378 -0.044464
0.25906 3.70907 0.66874 0.013317 -0.037860 -0.016615
8.98443 9.16259 8.43785 0.056539 0.098633 -0.053739
6.76852 0.23820 4.92352 0.036178 0.041703 -0.049103
8.75098 4.98060 1.03141 -0.078793 -0.016827 -0.013721
5.32880 4.10240 7.47388 0.162421 0.071476 -0.055318
6.31074 3.97788 5.83289 0.033681 0.012765 0.092317
-----------------------------------------------------------------------------------
total drift: -0.045299 -0.004692 0.047491
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -627.2285734349 eV
energy without entropy= -627.1729829289 energy(sigma->0) = -627.21004327
d Force = 0.4715737E-01[ 0.316E-01, 0.627E-01] d Energy = 0.4736379E-01-0.206E-03
d Force = 0.2171013E+01[ 0.211E+01, 0.223E+01] d Ewald = 0.2170939E+01 0.741E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.047364 1 .order -0.047157 -0.062732 -0.031583
(g-gl).g = 0.147E+00 g.g = 0.158E+00 gl.gl = 0.159E+00
g(Force) = 0.158E+00 g(Stress)= 0.000E+00 ortho = 0.315E-02
gamma = 0.92426
trial = 0.39017
opt step = 0.75742 (harmonic = 0.78576) maximal distance =0.03840627
next E = -627.243609 (d E = -0.06240)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) : 0.1730108E-02 (-0.9840691E+00)
number of electron 379.0000007 magnetization
augmentation part 18.6980549 magnetization
free energy = -0.627226844095E+03 energy without entropy= -0.627171251289E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 2) ---------------------------------------
eigenvalue-minimisations : 4317
total energy-change (2. order) :-0.2033209E-01 (-0.2314270E-01)
number of electron 379.0000006 magnetization
augmentation part 18.7005133 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8450
0.8450
free energy = -0.627247176181E+03 energy without entropy= -0.627191585568E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 3) ---------------------------------------
eigenvalue-minimisations : 4506
total energy-change (2. order) : 0.1724210E-02 (-0.3788962E-03)
number of electron 379.0000006 magnetization
augmentation part 18.6993279 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4495
1.0194 1.8797
free energy = -0.627245451971E+03 energy without entropy= -0.627189863595E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 4) ---------------------------------------
eigenvalue-minimisations : 4443
total energy-change (2. order) : 0.7042335E-03 (-0.5153670E-03)
number of electron 379.0000006 magnetization
augmentation part 18.6982579 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2067
1.9209 0.9813 0.7179
free energy = -0.627244747737E+03 energy without entropy= -0.627189162746E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 5) ---------------------------------------
eigenvalue-minimisations : 4353
total energy-change (2. order) :-0.1169860E-04 (-0.1205319E-03)
number of electron 379.0000006 magnetization
augmentation part 18.6985250 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1712
2.1341 0.8283 0.8612 0.8612
free energy = -0.627244759436E+03 energy without entropy= -0.627189175057E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 6) ---------------------------------------
eigenvalue-minimisations : 4407
total energy-change (2. order) : 0.1961199E-04 (-0.3761771E-04)
number of electron 379.0000006 magnetization
augmentation part 18.6984493 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1981
2.2421 0.9657 0.9657 0.9085 0.9085
free energy = -0.627244739824E+03 energy without entropy= -0.627189155806E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 7) ---------------------------------------
eigenvalue-minimisations : 3399
total energy-change (2. order) : 0.1027649E-05 (-0.3595505E-05)
number of electron 379.0000006 magnetization
augmentation part 18.6984493 magnetization
free energy = -0.627244738796E+03 energy without entropy= -0.627189154678E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7089 0.6991 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.6872 2 -84.8074 3 -86.6701 4 -86.0382 5 -86.4227
6 -86.0222 7 -86.4380 8 -87.0728 9 -86.5854 10 -87.0024
11 -87.0083 12 -86.3070 13 -86.5559 14 -85.8625 15 -86.6172
16 -86.5330 17 -86.3069 18 -86.7844 19 -85.8240 20 -86.6193
21 -85.9086 22 -86.9694 23 -86.6564 24 -86.8267 25 -86.2055
26 -73.0416 27 -72.9351 28 -72.5872 29 -72.3611 30 -72.6602
31 -72.6984 32 -72.9228 33 -73.0223 34 -72.5989 35 -72.4953
36 -72.6631 37 -72.9562 38 -72.5425 39 -72.6950 40 -72.8132
41 -72.6999 42 -72.0985 43 -72.6848 44 -72.7083 45 -72.5865
46 -72.7689 47 -72.9389 48 -73.2585 49 -72.1972 50 -72.6271
51 -72.8985 52 -72.6992 53 -72.6560 54 -72.7040 55 -72.9137
56 -72.9421 57 -65.4929 58 -64.8472 59 -65.0293 60 -64.8032
61 -64.8526 62 -65.2537 63 -64.6031 64 -65.2901 65 -50.0697
66 -50.6037 67 -50.1703 68 -50.8149 69 -49.9850 70 -49.8251
71 -50.2430 72 -30.8776 73 -36.2697 74 -35.6749 75 -36.0159
76 -35.7908 77 -35.7279 78 -36.0872 79 -35.5930 80 -35.7664
81 -34.5420 82 -34.4722 83 -33.8025 84 -34.4398 85 -34.3551
86 -34.2703 87 -34.4329 88 -34.3467 89 -34.1565 90 -34.2512
91 -34.1065 92 -34.1681 93 -36.0293 94 -36.0763
E-fermi : 4.3960 XC(G=0): -9.0588 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2773 2.00000
2 -18.0317 2.00000
3 -17.9766 2.00000
4 -17.7498 2.00000
5 -17.6475 2.00000
6 -17.6337 2.00000
7 -17.4530 2.00000
8 -17.4295 2.00000
9 -17.3123 2.00000
10 -17.1695 2.00000
11 -17.1484 2.00000
12 -17.1290 2.00000
13 -17.0744 2.00000
14 -16.9847 2.00000
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22 -16.5169 2.00000
23 -16.4480 2.00000
24 -16.4002 2.00000
25 -16.3848 2.00000
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31 -15.8328 2.00000
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45 -9.2201 2.00000
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55 -6.3894 2.00000
56 -6.2493 2.00000
57 -6.1774 2.00000
58 -5.9166 2.00000
59 -5.8010 2.00000
60 -5.6885 2.00000
61 -5.5369 2.00000
62 -5.4709 2.00000
63 -5.3317 2.00000
64 -5.1719 2.00000
65 -4.9377 2.00000
66 -4.8707 2.00000
67 -4.8475 2.00000
68 -4.8001 2.00000
69 -4.6963 2.00000
70 -4.6455 2.00000
71 -4.5725 2.00000
72 -4.5350 2.00000
73 -4.4336 2.00000
74 -4.3374 2.00000
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78 -4.0678 2.00000
79 -3.9869 2.00000
80 -3.8789 2.00000
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84 -3.6007 2.00000
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91 -3.2789 2.00000
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93 -3.1421 2.00000
94 -3.0783 2.00000
95 -2.9248 2.00000
96 -2.8797 2.00000
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98 -2.7648 2.00000
99 -2.7223 2.00000
100 -2.6254 2.00000
101 -2.5896 2.00000
102 -2.5307 2.00000
103 -2.4659 2.00000
104 -2.4567 2.00000
105 -2.3396 2.00000
106 -2.2452 2.00000
107 -2.2354 2.00000
108 -2.1621 2.00000
109 -2.0566 2.00000
110 -2.0396 2.00000
111 -1.9911 2.00000
112 -1.9235 2.00000
113 -1.8467 2.00000
114 -1.8190 2.00000
115 -1.7175 2.00000
116 -1.6443 2.00000
117 -1.6024 2.00000
118 -1.5884 2.00000
119 -1.5221 2.00000
120 -1.4708 2.00000
121 -1.4238 2.00000
122 -1.4163 2.00000
123 -1.3619 2.00000
124 -1.3358 2.00000
125 -1.2382 2.00000
126 -1.2206 2.00000
127 -1.1820 2.00000
128 -1.1528 2.00000
129 -1.1193 2.00000
130 -1.0746 2.00000
131 -0.9553 2.00000
132 -0.9304 2.00000
133 -0.9183 2.00000
134 -0.8503 2.00000
135 -0.8382 2.00000
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137 -0.7531 2.00000
138 -0.7008 2.00000
139 -0.6751 2.00000
140 -0.6046 2.00000
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144 -0.4760 2.00000
145 -0.4001 2.00000
146 -0.3934 2.00000
147 -0.3670 2.00000
148 -0.3260 2.00000
149 -0.3194 2.00000
150 -0.2873 2.00000
151 -0.2409 2.00000
152 -0.2241 2.00000
153 -0.1586 2.00000
154 -0.1427 2.00000
155 -0.0495 2.00000
156 0.0003 2.00000
157 0.0224 2.00000
158 0.0832 2.00000
159 0.1476 2.00000
160 0.1531 2.00000
161 0.2003 2.00000
162 0.2536 2.00000
163 0.2864 2.00000
164 0.3452 2.00000
165 0.3541 2.00000
166 0.4316 2.00000
167 0.5129 2.00000
168 0.5203 2.00000
169 0.5534 2.00000
170 0.6125 2.00000
171 0.6554 2.00000
172 0.6891 2.00000
173 0.7374 2.00000
174 0.8075 2.00000
175 0.9318 2.00000
176 0.9943 2.00000
177 1.0406 2.00000
178 1.1468 2.00000
179 1.3187 2.00000
180 1.4416 2.00000
181 1.5298 2.00000
182 1.6190 2.00000
183 1.6818 2.00000
184 1.7089 2.00000
185 1.9704 2.00000
186 2.0867 2.00000
187 2.4342 2.00000
188 2.9208 2.00000
189 3.7032 2.00001
190 4.4003 0.96316
191 5.2995 -0.00000
192 6.0694 -0.00000
193 6.2554 -0.00000
194 6.5904 -0.00000
195 7.0269 -0.00000
196 7.2495 -0.00000
197 7.3423 -0.00000
198 7.4625 -0.00000
199 7.5115 -0.00000
200 7.6470 -0.00000
201 7.8240 -0.00000
202 8.0135 -0.00000
203 8.0630 -0.00000
204 8.2079 -0.00000
205 8.2512 -0.00000
206 8.2980 -0.00000
207 8.3649 -0.00000
208 8.4214 -0.00000
209 8.4932 -0.00000
210 8.6442 -0.00000
211 8.6511 -0.00000
212 8.7199 -0.00000
213 8.7570 -0.00000
214 8.8257 -0.00000
215 8.9575 -0.00000
216 8.9645 -0.00000
217 9.0497 -0.00000
218 9.1618 -0.00000
219 9.1835 -0.00000
220 9.2474 -0.00000
221 9.2788 -0.00000
222 9.3286 -0.00000
223 9.4125 -0.00000
224 9.4866 -0.00000
225 9.4947 -0.00000
226 9.5468 -0.00000
227 9.6405 -0.00000
228 9.7000 -0.00000
229 9.7695 0.00000
230 9.7934 0.00000
231 9.8685 0.00000
232 9.9402 0.00000
233 10.0256 0.00000
234 10.0535 0.00000
235 10.1023 0.00000
236 10.1473 0.00000
237 10.2441 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2696 2.00000
2 -18.0383 2.00000
3 -17.9695 2.00000
4 -17.7333 2.00000
5 -17.7116 2.00000
6 -17.6347 2.00000
7 -17.4336 2.00000
8 -17.4136 2.00000
9 -17.2784 2.00000
10 -17.2298 2.00000
11 -17.1455 2.00000
12 -17.1241 2.00000
13 -17.0379 2.00000
14 -16.9498 2.00000
15 -16.9150 2.00000
16 -16.7903 2.00000
17 -16.7518 2.00000
18 -16.7004 2.00000
19 -16.6861 2.00000
20 -16.6214 2.00000
21 -16.5619 2.00000
22 -16.5222 2.00000
23 -16.4457 2.00000
24 -16.4204 2.00000
25 -16.3894 2.00000
26 -16.3210 2.00000
27 -16.2863 2.00000
28 -16.2075 2.00000
29 -16.1809 2.00000
30 -16.1423 2.00000
31 -15.8339 2.00000
32 -14.0815 2.00000
33 -13.4783 2.00000
34 -13.4307 2.00000
35 -13.3469 2.00000
36 -13.0300 2.00000
37 -12.9292 2.00000
38 -12.8516 2.00000
39 -12.5487 2.00000
40 -11.3267 2.00000
41 -10.0021 2.00000
42 -9.9669 2.00000
43 -9.4738 2.00000
44 -9.3968 2.00000
45 -9.2183 2.00000
46 -8.5215 2.00000
47 -7.5007 2.00000
48 -7.3737 2.00000
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50 -7.0296 2.00000
51 -6.8488 2.00000
52 -6.7283 2.00000
53 -6.5237 2.00000
54 -6.4614 2.00000
55 -6.3260 2.00000
56 -6.2712 2.00000
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58 -5.9430 2.00000
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60 -5.7179 2.00000
61 -5.5403 2.00000
62 -5.3623 2.00000
63 -5.2704 2.00000
64 -5.0919 2.00000
65 -4.9868 2.00000
66 -4.9192 2.00000
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69 -4.7063 2.00000
70 -4.6383 2.00000
71 -4.5695 2.00000
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74 -4.3105 2.00000
75 -4.1935 2.00000
76 -4.1595 2.00000
77 -4.1327 2.00000
78 -4.0452 2.00000
79 -4.0248 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
18.802 26.235 0.011 0.013 -0.002 0.020 0.025 -0.003
26.235 36.610 0.015 0.018 -0.002 0.028 0.035 -0.004
0.011 0.015 4.233 -0.002 -0.000 7.892 -0.004 -0.001
0.013 0.018 -0.002 4.226 0.002 -0.004 7.879 0.004
-0.002 -0.002 -0.000 0.002 4.232 -0.001 0.004 7.889
0.020 0.028 7.892 -0.004 -0.001 14.722 -0.007 -0.002
0.025 0.035 -0.004 7.879 0.004 -0.007 14.698 0.007
-0.003 -0.004 -0.001 0.004 7.889 -0.002 0.007 14.717
total augmentation occupancy for first ion, spin component: 1
9.196 -4.538 0.869 2.660 0.796 -0.362 -0.958 -0.340
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0.869 -0.691 3.081 1.144 1.918 -0.910 -0.366 -0.691
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0.796 -0.538 1.918 -0.319 5.203 -0.692 0.036 -1.640
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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 -3936.75549 -4400.99441 -3535.25862 206.02217 -183.82153 36.16479
Hartree 2706.11573 2424.11499 2996.68953 -138.62791 -94.69892 30.13715
E(xc) -1640.81672 -1640.90974 -1641.28841 0.42806 -0.32269 0.01094
Local -4004.18753 -3257.54571 -4693.75156 -33.66198 274.53765 -62.79850
n-local -100.00360 -108.85422 -99.60278 15.94601 -3.21382 -1.63029
augment 89.56662 91.22145 87.53706 -3.55846 -0.36254 -0.25723
Kinetic 6401.20452 6425.83822 6406.52353 -62.29114 12.79633 -4.15310
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.4987912 10.2482562 -1.7735897 -15.7432518 4.9144837 -2.5262468
in kB -11.4556760 15.6559502 -2.7094592 -24.0504884 7.5077077 -3.8592706
external PRESSURE = 0.4969383 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
-----------------------------------------------------------------------------------------------
0.591E+02 0.464E+02 0.656E+02 -.580E+02 -.496E+02 -.687E+02 -.108E+01 0.300E+01 0.315E+01 0.268E-03 0.410E-02 0.292E-02
0.478E+02 0.639E+02 -.787E+02 -.519E+02 -.682E+02 0.813E+02 0.388E+01 0.420E+01 -.270E+01 -.162E-02 0.217E-02 0.146E-02
-.218E+02 -.743E+02 0.189E+02 0.158E+02 0.757E+02 -.182E+02 0.594E+01 -.145E+01 -.766E+00 0.309E-02 0.113E-02 -.166E-02
0.201E+02 0.532E+02 -.944E+02 -.208E+02 -.555E+02 0.104E+03 0.652E+00 0.219E+01 -.925E+01 0.321E-02 0.387E-02 -.279E-02
-.202E+02 0.326E+01 0.620E+01 0.204E+02 0.113E+01 -.831E+01 -.196E+00 -.437E+01 0.209E+01 -.336E-02 0.154E-02 0.176E-02
0.361E+02 0.398E+02 -.621E+02 -.309E+02 -.377E+02 0.672E+02 -.517E+01 -.196E+01 -.495E+01 -.338E-04 0.313E-02 0.538E-03
0.583E+01 -.514E+01 -.273E+02 -.918E+01 0.420E+00 0.278E+02 0.341E+01 0.459E+01 -.284E+00 0.183E-02 -.536E-02 -.337E-03
-.224E+02 -.297E+02 -.187E+02 0.219E+02 0.222E+02 0.178E+02 0.426E+00 0.741E+01 0.103E+01 0.400E-02 -.715E-05 -.372E-02
0.289E+01 0.471E+02 -.162E+02 0.473E+01 -.492E+02 0.170E+02 -.758E+01 0.216E+01 -.757E+00 -.141E-02 -.403E-02 0.137E-02
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0.103E+03 -.886E+02 -.337E+02 -.104E+03 0.910E+02 0.343E+02 0.974E+00 -.223E+01 -.422E+00 0.142E-02 -.574E-02 -.277E-02
0.191E+01 0.492E+01 -.213E+02 0.308E+01 -.249E+01 0.196E+02 -.497E+01 -.245E+01 0.173E+01 -.133E-03 0.283E-02 -.859E-03
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0.118E+02 -.117E+02 0.427E+01 -.627E+01 0.818E+01 -.115E+01 -.544E+01 0.334E+01 -.308E+01 0.150E-02 0.204E-02 -.257E-02
0.151E+02 -.834E+02 -.932E+02 -.928E+01 0.758E+02 0.102E+03 -.585E+01 0.773E+01 -.901E+01 0.271E-02 -.362E-03 -.489E-02
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0.900E+02 -.536E+02 0.196E+02 -.108E+03 0.528E+02 -.297E+02 0.186E+02 0.903E+00 0.102E+02 0.207E-02 -.266E-02 0.763E-03
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0.925E+02 -.163E+02 0.270E+02 -.950E+02 0.122E+02 -.314E+02 0.256E+01 0.403E+01 0.431E+01 0.863E-03 -.182E-02 -.127E-02
0.664E+01 0.266E+02 -.728E+00 -.422E+01 -.275E+02 -.368E+00 -.245E+01 0.889E+00 0.107E+01 -.723E-03 -.166E-02 -.473E-03
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0.719E+01 0.470E+02 0.161E+02 -.842E+01 -.441E+02 -.154E+02 0.121E+01 -.292E+01 -.726E+00 -.613E-02 0.207E-02 -.386E-02
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-----------------------------------------------------------------------------------------------
0.717E+02 -.981E+02 -.239E+02 0.458E-12 -.213E-13 -.131E-12 -.717E+02 0.981E+02 0.238E+02 0.552E-02 -.180E-01 0.376E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.19232 6.59570 8.52951 -0.069682 -0.143745 0.008505
7.95655 5.43535 8.22342 -0.154231 -0.048389 -0.166604
3.70975 4.70749 0.26974 -0.046287 -0.038140 0.014982
2.13362 8.25535 2.71835 -0.075196 -0.046141 0.004288
6.96359 8.42325 0.28848 0.014963 0.025697 -0.022300
6.19896 5.62623 6.74489 0.051221 0.071322 0.157847
2.21398 1.27451 5.04101 0.062322 -0.143281 0.144747
5.27667 4.42882 2.93189 -0.050868 -0.082006 0.148295
5.46120 1.07369 9.44231 0.035121 0.022899 0.076239
0.28946 4.93076 5.44327 -0.022533 0.012622 -0.099118
4.38402 0.01284 6.93709 -0.086468 0.193093 -0.172931
2.21492 2.50245 9.83699 -0.100901 -0.018762 0.167571
10.10076 1.15395 8.92496 0.067379 -0.128374 0.087065
8.59407 8.92442 4.22530 -0.060703 -0.196369 -0.127045
6.10536 1.64694 2.12800 0.074611 0.052159 -0.166678
9.94031 7.08682 0.73859 -0.019366 -0.013107 0.102954
8.82826 3.45705 7.30659 0.042691 0.105704 0.103525
6.12352 2.44162 6.95111 0.091516 0.062234 -0.010347
1.47372 2.08980 2.38672 -0.054558 0.187534 0.173949
5.84173 8.25256 5.38644 0.021172 -0.021739 0.004931
0.29857 9.52330 6.51296 -0.020577 0.278549 -0.090477
5.03035 8.90954 2.56821 -0.041706 0.085269 -0.072531
0.27473 6.93664 7.81027 0.008445 0.077324 0.220800
8.21368 5.94452 3.28578 0.208513 -0.089152 -0.006456
9.30950 1.32052 1.83333 0.100987 -0.038628 -0.047617
6.25004 7.46503 9.32995 0.116202 0.136434 0.105327
4.95817 4.70301 1.32819 -0.103747 0.002338 -0.021297
2.04931 0.90788 3.44151 -0.024431 0.043674 -0.044203
2.40928 1.67653 1.08543 -0.036535 0.023417 -0.305389
3.59708 3.34115 9.45507 0.029562 -0.078997 0.064697
6.05828 8.09563 1.61422 0.000083 -0.091345 -0.016988
6.32720 6.71343 5.54108 -0.059616 0.110642 -0.083823
4.22240 0.39412 8.53392 -0.027806 0.037059 0.132627
5.17355 1.66946 0.76867 -0.067340 -0.018332 -0.103175
8.14754 7.56245 3.44280 0.067353 0.110975 0.097963
6.04599 2.35183 8.58288 -0.004484 -0.026939 0.018104
5.45216 1.11242 6.34952 -0.041952 -0.106280 0.015729
0.51797 6.66956 9.44063 0.006186 0.020265 -0.133660
1.56451 1.45260 8.76712 -0.045615 0.026451 -0.043801
1.58166 4.76216 4.45977 -0.140727 0.218858 0.032523
3.81752 4.66569 3.71093 0.330216 0.168759 0.088790
8.80872 6.86411 7.68593 -0.117896 0.101576 -0.046513
1.04239 7.86516 1.51595 -0.060940 -0.091541 -0.002858
7.71718 2.45902 6.54743 -0.124894 -0.093004 -0.004151
9.36600 2.58147 8.60568 -0.078688 0.069914 -0.101878
6.66491 5.29947 3.23029 0.129510 -0.031020 -0.008781
4.88020 8.25446 4.05973 0.005052 -0.002823 0.054549
4.97371 8.62872 6.78735 0.039614 -0.089395 -0.103094
9.82440 8.61532 5.27832 0.036251 -0.059796 -0.026160
3.51570 8.84240 1.93380 0.107404 -0.039682 -0.045712
5.77834 0.19305 2.79421 -0.027819 -0.057164 -0.002018
0.81993 5.80231 6.73525 0.092558 0.149125 0.154792
10.01476 3.51557 6.14114 -0.038409 -0.236635 0.089349
9.12816 5.40195 4.58262 0.027225 0.083512 -0.122175
2.84285 2.80827 5.02422 0.091495 -0.419830 0.164248
9.78918 0.73274 0.34208 -0.036009 -0.043967 -0.205049
3.84196 6.12133 9.43960 0.026368 0.051285 -0.000051
8.65869 8.20964 0.49176 0.031917 0.015446 -0.029802
3.19486 0.04348 5.73350 0.054662 -0.029821 0.023147
1.23475 8.33647 7.36172 0.061720 -0.083297 0.055675
5.61928 2.78517 3.28624 -0.099782 0.056673 0.002545
7.74845 2.03549 1.63314 -0.161233 -0.099727 0.120224
0.79902 0.92472 5.91037 0.058738 -0.197720 0.038883
2.13132 4.69098 0.93876 -0.014231 0.129226 0.180701
6.81945 10.03727 9.58252 -0.008383 -0.035584 -0.035899
5.29764 4.00083 6.33745 0.197670 0.089571 0.146067
9.32232 0.13658 3.23082 -0.060202 -0.070364 -0.043062
1.16093 3.96676 0.10168 -0.012606 -0.052252 -0.050050
9.33048 10.03285 7.86251 -0.033776 0.011166 -0.025539
7.19295 9.45658 5.26136 -0.154519 -0.053798 0.010999
9.26541 5.62823 1.74945 -0.022906 0.009495 -0.004153
2.75703 4.03352 4.36447 0.135610 0.265542 -0.050360
2.92112 6.33709 9.03320 0.119885 -0.029444 0.038843
9.09037 9.14317 0.38472 -0.055304 -0.049940 -0.038956
3.15354 9.32738 5.19843 -0.018324 0.103863 -0.023037
2.01357 7.97262 6.80446 0.035898 -0.012522 -0.028482
4.97007 2.41791 3.98764 -0.041450 -0.010301 -0.034287
7.71741 2.70052 0.85183 -0.016951 0.038476 -0.058833
0.09236 1.65165 5.97528 -0.168427 0.166615 -0.023074
1.80360 5.52887 1.42143 -0.030424 -0.157706 0.051015
6.99198 9.69236 8.55171 0.008385 0.004675 0.032508
9.37121 0.87775 4.06141 -0.005536 0.005703 -0.057050
0.82400 4.52520 9.38085 -0.023290 -0.000554 -0.008674
8.45717 0.41673 7.48357 0.028432 -0.041794 -0.028953
7.56873 9.60237 6.27669 0.003141 0.019745 0.022129
-0.04629 5.05481 2.15731 -0.044347 -0.077700 -0.066487
7.67141 0.51485 9.83874 -0.038377 -0.032436 0.003413
0.21475 9.96020 3.21418 -0.005444 -0.066061 -0.049470
0.25745 3.70634 0.66694 0.013651 -0.031220 -0.002577
8.98633 9.16407 8.43737 0.063271 0.103995 -0.065935
6.77284 0.24177 4.92097 0.048819 0.011222 -0.035611
8.74796 4.97780 1.02772 -0.085866 -0.016949 -0.021398
5.33759 4.10888 7.47574 0.169667 0.057167 -0.077086
6.31745 3.97964 5.83755 0.025880 0.026502 0.101110
-----------------------------------------------------------------------------------
total drift: -0.033984 -0.012224 0.019302
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -627.2447387964 eV
energy without entropy= -627.1891546779 energy(sigma->0) = -627.22621076
d Force = 0.1590466E-01[ 0.208E-02, 0.297E-01] d Energy = 0.1616536E-01-0.261E-03
d Force = 0.1940858E+01[ 0.189E+01, 0.199E+01] d Ewald = 0.1940796E+01 0.624E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.1691694E-01 (-0.1360491E+01)
number of electron 379.0000073 magnetization
augmentation part 18.7002246 magnetization
free energy = -0.627261656767E+03 energy without entropy= -0.627206054902E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 2) ---------------------------------------
eigenvalue-minimisations : 4371
total energy-change (2. order) :-0.2737972E-01 (-0.3111027E-01)
number of electron 379.0000072 magnetization
augmentation part 18.6974518 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8485
0.8485
free energy = -0.627289036488E+03 energy without entropy= -0.627233435129E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 3) ---------------------------------------
eigenvalue-minimisations : 4497
total energy-change (2. order) : 0.2024656E-02 (-0.5202790E-03)
number of electron 379.0000072 magnetization
augmentation part 18.6968844 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4282
1.0441 1.8124
free energy = -0.627287011833E+03 energy without entropy= -0.627231415235E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 4) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) : 0.9184696E-03 (-0.4806821E-03)
number of electron 379.0000072 magnetization
augmentation part 18.6966826 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2622
1.9723 0.9852 0.8292
free energy = -0.627286093363E+03 energy without entropy= -0.627230505750E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 5) ---------------------------------------
eigenvalue-minimisations : 4425
total energy-change (2. order) :-0.5694534E-04 (-0.1277255E-03)
number of electron 379.0000072 magnetization
augmentation part 18.6967789 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1975
2.1651 0.9081 0.9081 0.8086
free energy = -0.627286150308E+03 energy without entropy= -0.627230563469E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 6) ---------------------------------------
eigenvalue-minimisations : 4407
total energy-change (2. order) : 0.9892723E-05 (-0.3129040E-04)
number of electron 379.0000072 magnetization
augmentation part 18.6967537 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2270
2.2288 1.0581 1.0581 0.8951 0.8951
free energy = -0.627286140416E+03 energy without entropy= -0.627230554294E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 7) ---------------------------------------
eigenvalue-minimisations : 3372
total energy-change (2. order) : 0.5947437E-05 (-0.2421022E-05)
number of electron 379.0000072 magnetization
augmentation part 18.6967537 magnetization
free energy = -0.627286134468E+03 energy without entropy= -0.627230548619E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7089 0.6991 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.6873 2 -84.8101 3 -86.6788 4 -86.0530 5 -86.4042
6 -86.0237 7 -86.4301 8 -87.0722 9 -86.5583 10 -87.0196
11 -86.9994 12 -86.2936 13 -86.5603 14 -85.8646 15 -86.6349
16 -86.5446 17 -86.2984 18 -86.7607 19 -85.8572 20 -86.5940
21 -85.8987 22 -86.9703 23 -86.6136 24 -86.8278 25 -86.2332
26 -73.0312 27 -72.9225 28 -72.5887 29 -72.3796 30 -72.6455
31 -72.6730 32 -72.9060 33 -73.0058 34 -72.6070 35 -72.5006
36 -72.6186 37 -72.9331 38 -72.5383 39 -72.6865 40 -72.8419
41 -72.7330 42 -72.0711 43 -72.7029 44 -72.6615 45 -72.5643
46 -72.7997 47 -72.9231 48 -73.2294 49 -72.1882 50 -72.6343
51 -72.9094 52 -72.6719 53 -72.6597 54 -72.7184 55 -72.9319
56 -72.9780 57 -65.5011 58 -64.8423 59 -65.0321 60 -64.7737
61 -64.8673 62 -65.2689 63 -64.6049 64 -65.3095 65 -50.0547
66 -50.5928 67 -50.1815 68 -50.8276 69 -49.9748 70 -49.8201
71 -50.2574 72 -30.9355 73 -36.2910 74 -35.6832 75 -36.0316
76 -35.7645 77 -35.7507 78 -36.0693 79 -35.5381 80 -35.8335
81 -34.5314 82 -34.4795 83 -33.8175 84 -34.4418 85 -34.3344
86 -34.2944 87 -34.4202 88 -34.3540 89 -34.1806 90 -34.2646
91 -34.0921 92 -34.1776 93 -36.0434 94 -36.0699
E-fermi : 4.3579 XC(G=0): -9.0587 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2537 2.00000
2 -18.0326 2.00000
3 -17.9580 2.00000
4 -17.7440 2.00000
5 -17.6374 2.00000
6 -17.6222 2.00000
7 -17.4507 2.00000
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10 -17.1705 2.00000
11 -17.1454 2.00000
12 -17.1325 2.00000
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14 -16.9747 2.00000
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22 -16.5114 2.00000
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25 -16.3827 2.00000
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31 -15.8081 2.00000
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34 -13.4524 2.00000
35 -13.3583 2.00000
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44 -9.4122 2.00000
45 -9.2185 2.00000
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47 -7.6881 2.00000
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51 -6.7733 2.00000
52 -6.7192 2.00000
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55 -6.3856 2.00000
56 -6.2492 2.00000
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58 -5.9169 2.00000
59 -5.8006 2.00000
60 -5.6946 2.00000
61 -5.5295 2.00000
62 -5.4832 2.00000
63 -5.3289 2.00000
64 -5.1682 2.00000
65 -4.9424 2.00000
66 -4.8656 2.00000
67 -4.8414 2.00000
68 -4.8005 2.00000
69 -4.6952 2.00000
70 -4.6435 2.00000
71 -4.5734 2.00000
72 -4.5201 2.00000
73 -4.4351 2.00000
74 -4.3389 2.00000
75 -4.2194 2.00000
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78 -4.0690 2.00000
79 -3.9825 2.00000
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93 -3.1317 2.00000
94 -3.0815 2.00000
95 -2.9238 2.00000
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98 -2.7611 2.00000
99 -2.7161 2.00000
100 -2.6258 2.00000
101 -2.5934 2.00000
102 -2.5241 2.00000
103 -2.4640 2.00000
104 -2.4520 2.00000
105 -2.3338 2.00000
106 -2.2444 2.00000
107 -2.2341 2.00000
108 -2.1522 2.00000
109 -2.0600 2.00000
110 -2.0343 2.00000
111 -1.9919 2.00000
112 -1.9182 2.00000
113 -1.8444 2.00000
114 -1.8141 2.00000
115 -1.7052 2.00000
116 -1.6460 2.00000
117 -1.5933 2.00000
118 -1.5845 2.00000
119 -1.5179 2.00000
120 -1.4689 2.00000
121 -1.4265 2.00000
122 -1.4129 2.00000
123 -1.3615 2.00000
124 -1.3327 2.00000
125 -1.2378 2.00000
126 -1.2188 2.00000
127 -1.1750 2.00000
128 -1.1517 2.00000
129 -1.1175 2.00000
130 -1.0668 2.00000
131 -0.9479 2.00000
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133 -0.9138 2.00000
134 -0.8492 2.00000
135 -0.8386 2.00000
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137 -0.7500 2.00000
138 -0.6992 2.00000
139 -0.6790 2.00000
140 -0.6007 2.00000
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145 -0.3970 2.00000
146 -0.3945 2.00000
147 -0.3695 2.00000
148 -0.3218 2.00000
149 -0.3156 2.00000
150 -0.2869 2.00000
151 -0.2378 2.00000
152 -0.2252 2.00000
153 -0.1612 2.00000
154 -0.1426 2.00000
155 -0.0490 2.00000
156 -0.0012 2.00000
157 0.0262 2.00000
158 0.0870 2.00000
159 0.1405 2.00000
160 0.1546 2.00000
161 0.2050 2.00000
162 0.2478 2.00000
163 0.2844 2.00000
164 0.3496 2.00000
165 0.3571 2.00000
166 0.4278 2.00000
167 0.4930 2.00000
168 0.5136 2.00000
169 0.5540 2.00000
170 0.6149 2.00000
171 0.6591 2.00000
172 0.6922 2.00000
173 0.7518 2.00000
174 0.8026 2.00000
175 0.9230 2.00000
176 0.9879 2.00000
177 1.0310 2.00000
178 1.1462 2.00000
179 1.3150 2.00000
180 1.4293 2.00000
181 1.5327 2.00000
182 1.6156 2.00000
183 1.6899 2.00000
184 1.7079 2.00000
185 1.9694 2.00000
186 2.0637 2.00000
187 2.4237 2.00000
188 2.9126 2.00000
189 3.7002 2.00003
190 4.3616 0.96854
191 5.3020 -0.00000
192 6.0578 -0.00000
193 6.2568 -0.00000
194 6.5930 -0.00000
195 7.0210 -0.00000
196 7.2410 -0.00000
197 7.3241 -0.00000
198 7.4566 -0.00000
199 7.5070 -0.00000
200 7.6403 -0.00000
201 7.8283 -0.00000
202 8.0163 -0.00000
203 8.0614 -0.00000
204 8.2028 -0.00000
205 8.2425 -0.00000
206 8.3060 -0.00000
207 8.3580 -0.00000
208 8.4221 -0.00000
209 8.4943 -0.00000
210 8.6413 -0.00000
211 8.6530 -0.00000
212 8.7214 -0.00000
213 8.7606 -0.00000
214 8.8285 -0.00000
215 8.9505 -0.00000
216 8.9597 -0.00000
217 9.0574 -0.00000
218 9.1619 -0.00000
219 9.1861 -0.00000
220 9.2474 -0.00000
221 9.2750 -0.00000
222 9.3284 -0.00000
223 9.4100 -0.00000
224 9.4864 -0.00000
225 9.4946 -0.00000
226 9.5470 -0.00000
227 9.6386 -0.00000
228 9.7019 0.00000
229 9.7658 0.00000
230 9.8005 0.00000
231 9.8641 0.00000
232 9.9424 0.00000
233 10.0231 0.00000
234 10.0503 0.00000
235 10.1021 0.00000
236 10.1499 0.00000
237 10.2575 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2452 2.00000
2 -18.0380 2.00000
3 -17.9518 2.00000
4 -17.7313 2.00000
5 -17.6967 2.00000
6 -17.6301 2.00000
7 -17.4249 2.00000
8 -17.4063 2.00000
9 -17.2620 2.00000
10 -17.2332 2.00000
11 -17.1303 2.00000
12 -17.1272 2.00000
13 -17.0390 2.00000
14 -16.9404 2.00000
15 -16.9082 2.00000
16 -16.7827 2.00000
17 -16.7473 2.00000
18 -16.6919 2.00000
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20 -16.6001 2.00000
21 -16.5586 2.00000
22 -16.5328 2.00000
23 -16.4468 2.00000
24 -16.4193 2.00000
25 -16.3872 2.00000
26 -16.2988 2.00000
27 -16.2870 2.00000
28 -16.2103 2.00000
29 -16.1798 2.00000
30 -16.1467 2.00000
31 -15.8091 2.00000
32 -14.0835 2.00000
33 -13.4830 2.00000
34 -13.4504 2.00000
35 -13.3591 2.00000
36 -13.0278 2.00000
37 -12.9027 2.00000
38 -12.8681 2.00000
39 -12.5399 2.00000
40 -11.3459 2.00000
41 -9.9947 2.00000
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43 -9.4708 2.00000
44 -9.4164 2.00000
45 -9.2163 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
18.802 26.235 0.010 0.013 -0.002 0.019 0.025 -0.003
26.235 36.611 0.014 0.018 -0.002 0.027 0.035 -0.004
0.010 0.014 4.233 -0.002 -0.000 7.892 -0.004 -0.001
0.013 0.018 -0.002 4.227 0.002 -0.004 7.879 0.004
-0.002 -0.002 -0.000 0.002 4.232 -0.001 0.004 7.889
0.019 0.027 7.892 -0.004 -0.001 14.722 -0.007 -0.002
0.025 0.035 -0.004 7.879 0.004 -0.007 14.699 0.006
-0.003 -0.004 -0.001 0.004 7.889 -0.002 0.006 14.717
total augmentation occupancy for first ion, spin component: 1
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0.864 -0.687 3.093 1.136 1.922 -0.914 -0.364 -0.693
2.638 -1.892 1.136 4.316 -0.355 -0.370 -1.162 0.052
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-0.321 0.207 -0.693 0.052 -1.644 0.250 0.004 0.538
------------------------ 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 -3937.09783 -4394.29660 -3546.14607 216.37129 -177.30313 35.12712
Hartree 2705.30026 2428.26425 2989.41170 -133.89114 -90.76368 30.94533
E(xc) -1640.82316 -1640.90213 -1641.29530 0.42780 -0.30277 0.00911
Local -4003.22999 -3268.40170 -4675.82309 -47.92393 264.43916 -62.97590
n-local -99.88157 -108.69436 -99.67497 16.21865 -3.35850 -1.68777
augment 89.54779 91.18755 87.54718 -3.59437 -0.36867 -0.23702
Kinetic 6401.27713 6425.45283 6406.79940 -63.06127 12.54196 -3.87280
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.5297171 9.9875202 -1.8034935 -15.4529820 4.8843744 -2.6919296
in kB -11.5029205 15.2576318 -2.7551424 -23.6070520 7.4617106 -4.1123792
external PRESSURE = 0.3331896 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
-----------------------------------------------------------------------------------------------
0.580E+02 0.464E+02 0.651E+02 -.571E+02 -.495E+02 -.682E+02 -.853E+00 0.303E+01 0.316E+01 -.144E-02 -.305E-02 0.472E-02
0.476E+02 0.635E+02 -.788E+02 -.516E+02 -.677E+02 0.811E+02 0.393E+01 0.429E+01 -.250E+01 0.103E-02 -.168E-02 0.308E-02
-.219E+02 -.740E+02 0.174E+02 0.159E+02 0.754E+02 -.167E+02 0.607E+01 -.145E+01 -.614E+00 -.143E-02 -.151E-02 0.651E-02
0.198E+02 0.523E+02 -.940E+02 -.206E+02 -.545E+02 0.103E+03 0.726E+00 0.217E+01 -.929E+01 -.226E-02 0.255E-03 -.209E-02
-.200E+02 0.272E+01 0.557E+01 0.202E+02 0.162E+01 -.772E+01 -.200E+00 -.430E+01 0.220E+01 0.195E-02 -.534E-03 0.606E-02
0.363E+02 0.394E+02 -.620E+02 -.310E+02 -.373E+02 0.671E+02 -.524E+01 -.203E+01 -.508E+01 0.276E-03 -.249E-02 -.217E-02
0.662E+01 -.489E+01 -.260E+02 -.987E+01 0.300E+00 0.265E+02 0.325E+01 0.432E+01 -.385E+00 -.517E-03 0.189E-02 -.720E-02
-.205E+02 -.293E+02 -.173E+02 0.201E+02 0.218E+02 0.165E+02 0.190E+00 0.759E+01 0.896E+00 0.261E-03 -.211E-02 -.326E-02
0.284E+01 0.472E+02 -.163E+02 0.476E+01 -.493E+02 0.170E+02 -.750E+01 0.212E+01 -.751E+00 -.154E-02 0.181E-02 0.771E-02
-.186E+02 -.281E+02 0.324E+02 0.195E+02 0.246E+02 -.308E+02 -.947E+00 0.347E+01 -.153E+01 0.222E-02 -.979E-03 -.838E-02
0.760E+02 0.340E+02 -.250E+02 -.755E+02 -.330E+02 0.201E+02 -.483E+00 -.911E+00 0.478E+01 -.306E-02 0.254E-02 -.335E-02
0.193E+02 -.172E+02 0.424E+02 -.250E+02 0.215E+02 -.380E+02 0.560E+01 -.428E+01 -.446E+01 -.129E-02 -.139E-03 0.753E-02
-.386E+01 0.501E+02 0.160E+02 0.116E+01 -.514E+02 -.191E+02 0.273E+01 0.126E+01 0.300E+01 0.267E-02 0.736E-03 0.692E-02
-.748E+01 -.550E+02 0.317E+02 0.560E+01 0.584E+02 -.288E+02 0.186E+01 -.352E+01 -.291E+01 0.287E-02 -.150E-03 -.768E-02
-.641E+02 -.426E+02 -.304E+02 0.618E+02 0.446E+02 0.317E+02 0.225E+01 -.191E+01 -.135E+01 0.716E-03 0.224E-02 0.177E-02
0.119E+02 0.459E+02 -.287E+02 -.160E+02 -.459E+02 0.306E+02 0.408E+01 -.686E-02 -.188E+01 0.213E-02 -.929E-03 0.621E-02
0.340E+02 -.996E+02 -.361E+02 -.351E+02 0.103E+03 0.368E+02 0.102E+01 -.363E+01 -.646E+00 0.329E-02 0.681E-03 0.256E-03
0.249E+02 -.844E+02 0.427E+02 -.246E+02 0.824E+02 -.410E+02 -.134E+00 0.183E+01 -.160E+01 -.144E-02 0.308E-02 -.246E-02
0.102E+03 -.889E+02 -.339E+02 -.103E+03 0.913E+02 0.346E+02 0.118E+01 -.231E+01 -.546E+00 0.309E-04 -.626E-03 -.890E-03
0.139E+01 0.443E+01 -.209E+02 0.353E+01 -.202E+01 0.192E+02 -.491E+01 -.249E+01 0.168E+01 0.153E-03 -.645E-03 -.614E-02
-.356E+02 -.478E+01 -.130E+02 0.316E+02 0.532E+01 0.171E+02 0.406E+01 -.440E+00 -.411E+01 0.822E-03 0.182E-02 -.343E-02
0.520E+02 0.215E+02 0.209E+02 -.513E+02 -.225E+02 -.211E+02 -.641E+00 0.944E+00 0.184E+00 -.284E-02 0.267E-02 -.150E-02
-.653E+02 -.156E+02 -.109E+02 0.624E+02 0.165E+02 0.934E+01 0.293E+01 -.769E+00 0.173E+01 0.209E-02 -.188E-02 0.264E-02
-.271E+02 0.744E+02 0.615E+02 0.320E+02 -.714E+02 -.658E+02 -.464E+01 -.305E+01 0.424E+01 0.228E-02 -.262E-02 -.369E-02
-.210E+02 -.665E+02 -.771E+02 0.208E+02 0.647E+02 0.804E+02 0.185E+00 0.183E+01 -.333E+01 0.204E-02 0.130E-02 0.214E-02
0.242E+02 0.739E+02 0.285E+02 -.153E+02 -.731E+02 -.325E+02 -.889E+01 -.750E+00 0.397E+01 0.210E-02 0.307E-05 0.121E-01
-.865E+02 -.765E+02 0.590E+02 0.105E+03 0.819E+02 -.678E+02 -.189E+02 -.543E+01 0.871E+01 0.226E-02 -.234E-02 0.107E-01
0.131E+02 0.808E+02 0.485E+02 -.594E+01 -.104E+03 -.607E+02 -.717E+01 0.229E+02 0.121E+02 -.144E-02 0.154E-02 -.676E-02
-.214E+02 0.990E+02 -.405E+02 0.414E+02 -.122E+03 0.455E+02 -.201E+02 0.233E+02 -.504E+01 -.609E-02 -.212E-02 -.249E-02
-.514E+02 -.566E+02 0.150E+03 0.730E+02 0.497E+02 -.172E+03 -.216E+02 0.673E+01 0.228E+02 -.568E-02 0.613E-03 0.105E-01
0.216E+02 0.119E+03 0.258E+02 -.183E+02 -.142E+03 -.197E+02 -.343E+01 0.228E+02 -.600E+01 0.308E-02 -.586E-02 0.438E-02
0.218E+02 0.890E+02 -.175E+02 -.942E+01 -.986E+02 -.285E+01 -.124E+02 0.966E+01 0.203E+02 0.163E-04 0.671E-03 -.122E-01
0.143E+03 0.101E+03 -.676E+02 -.167E+03 -.106E+03 0.818E+02 0.238E+02 0.546E+01 -.142E+02 -.308E-02 0.526E-02 0.112E-01
0.457E+02 -.320E+02 -.217E+02 -.685E+02 0.447E+02 0.265E+02 0.227E+02 -.127E+02 -.485E+01 -.376E-02 0.196E-02 0.694E-02
-.306E+02 -.400E+01 0.568E+02 0.210E+02 0.941E+01 -.692E+02 0.964E+01 -.538E+01 0.125E+02 0.662E-02 -.447E-02 -.300E-02
-.558E+02 -.149E+03 -.605E+02 0.649E+02 0.171E+03 0.762E+02 -.910E+01 -.212E+02 -.158E+02 -.344E-02 0.378E-03 0.104E-01
-.134E+02 -.310E+02 0.102E+03 0.187E+02 0.247E+02 -.126E+03 -.529E+01 0.637E+01 0.239E+02 -.309E-02 -.525E-02 -.674E-02
-.913E+02 0.285E+02 -.235E+02 0.107E+03 -.380E+02 0.284E+02 -.161E+02 0.949E+01 -.487E+01 -.963E-03 -.987E-03 0.420E-02
-.747E+02 0.622E+02 0.867E+02 0.908E+02 -.771E+02 -.110E+03 -.162E+02 0.149E+02 0.233E+02 0.109E-02 0.533E-02 0.669E-02
0.108E+02 -.121E+03 0.672E+02 -.127E+02 0.137E+03 -.846E+02 0.193E+01 -.157E+02 0.173E+02 0.339E-02 0.105E-01 0.278E-02
0.728E+01 -.151E+03 -.249E+02 -.954E+01 0.172E+03 0.230E+02 0.255E+01 -.207E+02 0.187E+01 0.858E-02 0.894E-02 0.811E-02
0.928E+02 -.132E+02 0.232E+01 -.112E+03 0.312E+02 -.127E+02 0.194E+02 -.180E+02 0.104E+02 0.468E-02 -.195E-02 0.754E-03
-.661E+02 -.143E+02 -.160E+02 0.708E+02 0.214E+02 0.104E+02 -.475E+01 -.717E+01 0.557E+01 0.582E-03 -.401E-02 0.619E-02
-.334E+02 0.116E+02 0.125E+03 0.448E+02 -.270E+02 -.145E+03 -.114E+02 0.154E+02 0.200E+02 0.245E-03 0.206E-02 -.870E-02
0.382E+02 -.105E+03 -.818E+02 -.428E+02 0.116E+03 0.989E+02 0.462E+01 -.118E+02 -.171E+02 0.391E-02 0.505E-02 0.559E-02
-.182E+02 0.362E+02 0.230E+02 0.168E+02 -.319E+02 -.192E+02 0.158E+01 -.431E+01 -.372E+01 0.524E-02 -.100E-01 -.567E-02
0.146E+03 0.109E+03 -.205E+02 -.167E+03 -.122E+03 0.234E+02 0.206E+02 0.136E+02 -.290E+01 -.613E-02 0.611E-03 -.674E-02
0.825E+02 0.142E+03 -.951E+02 -.854E+02 -.161E+03 0.113E+03 0.289E+01 0.191E+02 -.183E+02 -.188E-02 -.232E-02 -.794E-02
-.835E+02 0.739E+02 0.419E+02 0.946E+02 -.958E+02 -.438E+02 -.112E+02 0.219E+02 0.176E+01 0.580E-02 0.110E-03 -.945E-02
0.942E+02 0.388E+02 0.109E+03 -.103E+03 -.319E+02 -.133E+03 0.854E+01 -.695E+01 0.240E+02 -.352E-02 0.175E-02 -.456E-03
-.298E+02 -.338E+02 -.600E+02 0.370E+02 0.332E+02 0.775E+02 -.727E+01 0.702E+00 -.175E+02 -.347E-02 0.221E-02 -.431E-02
-.168E+03 0.279E+01 -.176E+02 0.188E+03 -.751E+01 0.210E+02 -.200E+02 0.471E+01 -.343E+01 0.222E-02 0.223E-02 0.434E-02
-.355E+02 0.534E+02 0.462E+02 0.470E+02 -.764E+02 -.525E+02 -.114E+02 0.229E+02 0.630E+01 0.400E-02 -.323E-02 -.555E-02
0.726E+01 0.440E+02 0.306E+02 -.164E+02 -.448E+02 -.242E+02 0.927E+01 0.781E+00 -.636E+01 0.352E-02 -.265E-02 -.195E-01
-.397E+02 -.218E+02 -.105E+03 0.541E+02 0.215E+02 0.120E+03 -.143E+02 0.288E+00 -.153E+02 0.255E-02 -.967E-02 0.676E-03
-.268E+02 0.505E+02 -.590E+02 0.302E+02 -.664E+02 0.618E+02 -.345E+01 0.159E+02 -.285E+01 0.535E-03 -.750E-03 0.152E-02
0.197E+02 -.738E+02 0.397E+02 -.147E+02 0.788E+02 -.296E+02 -.492E+01 -.492E+01 -.100E+02 -.693E-03 -.398E-02 0.843E-02
-.137E+02 0.357E+02 -.955E+01 0.105E+02 -.433E+02 0.117E+02 0.331E+01 0.749E+01 -.211E+01 0.265E-02 -.643E-03 0.722E-02
0.419E+02 0.482E+02 -.285E+01 -.434E+02 -.425E+02 0.626E+01 0.154E+01 -.564E+01 -.341E+01 -.214E-02 0.636E-02 -.871E-02
-.124E+03 -.710E-01 -.551E+02 0.126E+03 0.102E+02 0.715E+02 -.193E+01 -.101E+02 -.164E+02 -.110E-02 -.193E-02 0.782E-03
-.680E+02 -.723E+01 -.580E+02 0.801E+02 0.979E+01 0.603E+02 -.121E+02 -.274E+01 -.243E+01 -.315E-02 0.554E-02 -.440E-02
-.611E+02 -.876E+02 -.459E+02 0.616E+02 0.848E+02 0.551E+02 -.626E+00 0.282E+01 -.921E+01 -.150E-02 0.120E-02 0.701E-02
0.124E+02 -.124E+02 0.488E+01 -.702E+01 0.922E+01 -.181E+01 -.550E+01 0.324E+01 -.301E+01 0.375E-02 0.114E-02 -.802E-02
0.151E+02 -.826E+02 -.933E+02 -.929E+01 0.749E+02 0.102E+03 -.585E+01 0.755E+01 -.870E+01 -.167E-02 0.188E-02 0.953E-02
-.451E+01 0.188E+02 -.123E+01 0.168E+01 -.195E+02 0.405E+01 0.285E+01 0.607E+00 -.283E+01 0.549E-03 0.139E-02 0.699E-02
0.900E+02 -.533E+02 0.197E+02 -.108E+03 0.525E+02 -.298E+02 0.185E+02 0.992E+00 0.102E+02 0.458E-03 -.118E-02 -.314E-02
0.146E+02 -.240E+02 0.204E+02 -.193E+02 0.211E+02 -.237E+02 0.463E+01 0.277E+01 0.327E+01 0.226E-02 0.498E-03 -.596E-02
0.916E+02 -.169E+02 0.262E+02 -.941E+02 0.128E+02 -.306E+02 0.252E+01 0.410E+01 0.441E+01 -.951E-03 -.226E-02 0.516E-02
0.668E+01 0.264E+02 -.497E+00 -.426E+01 -.273E+02 -.654E+00 -.241E+01 0.927E+00 0.113E+01 0.316E-02 0.140E-02 0.104E-02
-.294E+02 -.305E+02 -.603E+01 0.302E+02 0.294E+02 0.386E+01 -.796E+00 0.105E+01 0.218E+01 0.237E-03 0.228E-03 -.722E-02
0.699E+01 0.472E+02 0.167E+02 -.828E+01 -.443E+02 -.160E+02 0.128E+01 -.297E+01 -.719E+00 -.768E-03 -.262E-02 0.186E-02
-.216E+01 -.293E+02 -.674E+01 0.212E+01 0.295E+02 0.683E+01 0.869E-01 0.363E-01 -.359E-02 -.181E-02 0.658E-03 -.291E-02
0.445E+02 -.234E+02 0.334E+02 -.507E+02 0.250E+02 -.360E+02 0.625E+01 -.159E+01 0.260E+01 -.553E-03 -.659E-03 0.158E-02
-.275E+02 -.370E+02 0.140E+01 0.303E+02 0.431E+02 -.210E+01 -.288E+01 -.612E+01 0.655E+00 0.103E-02 0.484E-03 0.173E-02
0.168E+02 0.657E+02 0.308E+02 -.170E+02 -.715E+02 -.345E+02 0.260E+00 0.591E+01 0.369E+01 -.726E-03 0.709E-03 -.214E-02
-.624E+02 0.294E+02 0.305E+02 0.679E+02 -.318E+02 -.343E+02 -.538E+01 0.240E+01 0.373E+01 -.715E-03 -.211E-03 -.532E-03
0.275E+02 0.217E+02 -.427E+02 -.320E+02 -.243E+02 0.476E+02 0.441E+01 0.260E+01 -.491E+01 -.574E-03 0.620E-03 -.176E-02
-.722E+01 -.590E+02 0.401E+02 0.703E+01 0.635E+02 -.453E+02 0.179E+00 -.450E+01 0.525E+01 0.347E-03 0.498E-03 0.184E-02
0.398E+02 -.329E+02 0.842E+01 -.446E+02 0.381E+02 -.803E+01 0.480E+01 -.519E+01 -.428E+00 0.724E-03 0.390E-03 -.134E-02
0.151E+02 -.538E+02 -.404E+02 -.175E+02 0.597E+02 0.441E+02 0.228E+01 -.585E+01 -.360E+01 -.907E-04 -.150E-03 0.119E-02
-.858E+01 0.181E+02 0.406E+02 0.945E+01 -.197E+02 -.456E+02 -.878E+00 0.170E+01 0.498E+01 0.347E-03 0.218E-03 0.152E-02
0.642E+01 -.417E+02 -.235E+02 -.614E+01 0.451E+02 0.272E+02 -.297E+00 -.338E+01 -.384E+01 0.692E-03 0.620E-03 -.166E-02
0.166E+02 -.202E+02 0.380E+02 -.184E+02 0.231E+02 -.425E+02 0.180E+01 -.288E+01 0.447E+01 0.125E-03 -.524E-03 0.151E-02
0.323E+02 -.114E+02 0.165E+02 -.366E+02 0.141E+02 -.185E+02 0.432E+01 -.274E+01 0.188E+01 0.133E-02 -.221E-03 0.206E-03
-.158E+02 -.549E+01 -.381E+02 0.177E+02 0.624E+01 0.430E+02 -.189E+01 -.750E+00 -.500E+01 0.564E-03 0.630E-04 -.975E-03
-.263E+02 0.277E+02 -.169E+02 0.304E+02 -.306E+02 0.189E+02 -.409E+01 0.283E+01 -.204E+01 0.488E-03 -.452E-03 0.450E-03
-.282E+02 -.226E+02 -.835E+01 0.324E+02 0.257E+02 0.965E+01 -.427E+01 -.318E+01 -.130E+01 0.666E-03 0.324E-03 0.216E-02
-.348E+02 0.173E+02 0.644E+01 0.398E+02 -.189E+02 -.646E+01 -.505E+01 0.156E+01 -.309E-01 0.791E-03 0.203E-03 -.131E-02
0.502E+02 0.352E+01 -.275E+02 -.548E+02 -.479E+01 0.302E+02 0.462E+01 0.125E+01 -.274E+01 0.929E-04 -.272E-03 0.142E-02
0.114E+02 0.318E+02 -.178E+02 -.131E+02 -.362E+02 0.206E+02 0.178E+01 0.437E+01 -.287E+01 0.799E-03 0.460E-03 0.114E-02
0.430E+00 -.445E+02 0.177E+02 -.253E+01 0.494E+02 -.194E+02 0.216E+01 -.492E+01 0.172E+01 -.118E-03 0.347E-03 -.216E-02
0.265E+02 0.327E+02 0.292E+02 -.291E+02 -.359E+02 -.328E+02 0.254E+01 0.315E+01 0.355E+01 0.431E-03 -.295E-03 0.173E-02
0.173E+02 -.221E+02 -.359E+02 -.178E+02 0.225E+02 0.406E+02 0.691E+00 -.308E+00 -.465E+01 -.189E-03 -.639E-04 -.496E-03
-.267E+02 -.743E+01 0.288E+02 0.308E+02 0.724E+01 -.314E+02 -.401E+01 0.232E+00 0.276E+01 -.429E-03 -.270E-04 -.120E-02
-----------------------------------------------------------------------------------------------
0.729E+02 -.985E+02 -.237E+02 -.220E-12 0.195E-12 -.110E-12 -.730E+02 0.985E+02 0.237E+02 0.312E-01 0.295E-02 0.215E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.19339 6.58954 8.53483 0.051808 -0.069917 0.015865
7.95413 5.43366 8.21672 -0.129342 0.050206 -0.154885
3.70752 4.70776 0.27331 0.059739 -0.053970 0.045159
2.13264 8.25487 2.71803 -0.040522 -0.031443 0.002532
6.96374 8.42353 0.28760 -0.002913 0.040618 0.053427
6.19655 5.63288 6.74594 0.049128 0.062212 0.047374
2.21701 1.27870 5.04116 -0.008109 -0.267649 0.110426
5.28182 4.42905 2.93842 -0.151387 0.013222 0.064082
5.45893 1.07239 9.44369 0.096246 0.042361 -0.017354
0.29226 4.93200 5.44341 -0.093299 0.050566 0.090740
4.38025 0.01333 6.93621 0.020923 0.106152 -0.039631
2.21322 2.50233 9.83977 -0.059157 0.041865 -0.059133
10.10228 1.15117 8.92315 0.032973 0.053234 -0.074321
8.59318 8.91987 4.22563 -0.018626 -0.102678 -0.063255
6.10459 1.64767 2.12601 0.002516 0.051066 -0.090226
9.93853 7.08359 0.73983 -0.031196 0.029401 0.013413
8.82957 3.46112 7.30757 -0.068637 -0.059041 0.017115
6.12105 2.44264 6.94917 0.138673 -0.111410 0.092963
1.46578 2.09167 2.38558 0.047001 0.109598 0.130787
5.83863 8.25652 5.38576 0.007441 -0.073260 0.009533
0.29990 9.52915 6.50890 0.035974 0.099586 -0.009643
5.02836 8.91024 2.56659 0.050268 -0.053181 -0.059782
0.27467 6.94033 7.81186 -0.059142 0.085831 0.147406
8.21374 5.94018 3.28494 0.237533 -0.000480 -0.023983
9.30805 1.31446 1.82909 0.034995 0.002122 -0.052721
6.25053 7.46731 9.33055 0.039249 0.054032 0.020544
4.95985 4.70232 1.33316 -0.195567 0.011901 -0.032191
2.04708 0.90980 3.44110 -0.027849 0.109679 -0.063783
2.40271 1.67438 1.07939 -0.075400 -0.028227 -0.038869
3.59596 3.34301 9.45588 -0.010752 -0.082034 0.112827
6.06110 8.09043 1.61598 -0.057643 -0.013079 0.025235
6.32533 6.71707 5.53796 -0.059898 0.059560 -0.041603
4.22247 0.39428 8.53632 -0.088897 -0.011341 0.040179
5.17261 1.66989 0.76721 -0.088847 -0.000161 -0.014215
8.15015 7.55860 3.44706 0.042092 0.031443 0.040706
6.04477 2.35011 8.58438 -0.004510 -0.006343 -0.077918
5.45455 1.10542 6.35134 0.002848 0.035204 0.032005
0.51427 6.67140 9.43720 0.021175 0.002486 0.046670
1.56567 1.45640 8.76227 -0.089094 0.019289 -0.006897
1.59063 4.77069 4.47405 0.063847 0.082092 -0.075212
3.83007 4.67931 3.73107 0.296665 0.092683 0.049943
8.80806 6.86536 7.68434 -0.146125 0.075489 -0.026603
1.04203 7.85834 1.51805 -0.069908 -0.091190 -0.010521
7.71587 2.45845 6.54425 -0.071503 -0.009451 0.060270
9.36406 2.58321 8.60330 -0.002076 -0.050023 -0.027562
6.67033 5.29300 3.23242 0.130355 -0.001949 0.008829
4.87587 8.25458 4.06054 0.003464 0.046664 -0.036704
4.97104 8.62613 6.78576 -0.020135 0.004714 -0.060586
9.82640 8.61461 5.27931 -0.014580 -0.038114 -0.091048
3.51652 8.83984 1.93054 0.034025 -0.042909 -0.047381
5.77717 0.19164 2.79180 -0.012054 0.035189 -0.011721
0.81961 5.80564 6.74122 0.061629 0.005399 0.006366
10.01467 3.51480 6.14181 0.006869 -0.135238 0.030106
9.13300 5.40021 4.57545 0.101130 0.035132 -0.032400
2.85028 2.80369 5.03148 0.114101 -0.039245 0.010171
9.78227 0.73105 0.33380 -0.028051 -0.053834 -0.060352
3.84344 6.11905 9.44065 0.010389 0.040247 0.056590
8.65809 8.20907 0.49033 0.072792 -0.019800 -0.004833
3.19557 0.04632 5.73290 -0.007843 -0.005214 -0.013198
1.23542 8.33609 7.36132 0.036810 0.058607 0.007562
5.61563 2.78855 3.28630 -0.040551 -0.172052 -0.052001
7.74568 2.03362 1.63540 -0.061742 -0.020030 -0.001232
0.80089 0.92641 5.90739 -0.117911 0.003520 0.051203
2.13003 4.69371 0.94114 -0.055516 -0.105627 0.044178
6.81830 10.03778 9.58242 0.022606 -0.050583 0.001053
5.30580 3.99976 6.34161 0.126214 0.164887 0.077855
9.32064 0.13392 3.22758 -0.052325 -0.123151 -0.012767
1.15893 3.96464 0.09982 0.034615 0.044193 0.035051
9.33114 10.03326 7.85824 0.011328 0.060920 -0.018850
7.19049 9.45678 5.26066 -0.061492 0.002538 0.009628
9.25960 5.62693 1.74581 -0.015110 -0.042951 -0.014342
2.76899 4.04019 4.37426 0.046234 0.184883 0.081869
2.92585 6.33880 9.03214 0.068715 -0.027617 0.027972
9.09071 9.14133 0.38260 -0.049877 -0.039756 -0.046184
3.15261 9.33337 5.19524 -0.015620 0.048754 -0.034596
2.01370 7.97212 6.80343 0.031671 -0.017243 -0.027505
4.96653 2.41143 3.98155 -0.061018 0.009114 0.000738
7.71510 2.70010 0.85110 -0.013485 -0.040071 0.032392
0.08797 1.65506 5.97306 0.002163 0.015690 -0.043557
1.79780 5.52053 1.42995 -0.078089 -0.004332 0.133270
6.99275 9.69044 8.55314 0.001135 0.013027 0.018172
9.37194 0.87588 4.05714 -0.013020 0.011372 -0.056449
0.82186 4.52517 9.38077 -0.018440 0.001314 -0.011436
8.45771 0.41543 7.48121 -0.005682 -0.007496 -0.037501
7.56936 9.60473 6.27637 -0.025556 0.002630 -0.027256
-0.05493 5.05101 2.15565 -0.028225 -0.079774 -0.074037
7.67081 0.51476 9.83957 -0.055174 -0.034758 -0.005968
0.21313 9.95763 3.21104 -0.000705 -0.072114 -0.048469
0.25619 3.70298 0.66512 0.006159 -0.021002 0.006363
8.98960 9.16784 8.43543 0.040662 0.034839 -0.044087
6.77814 0.24551 4.91768 0.051246 -0.023123 -0.023315
8.74309 4.97469 1.02364 -0.080299 0.011192 -0.005662
5.34996 4.11647 7.47582 0.169255 0.039580 0.017694
6.32457 3.98195 5.84435 0.068240 0.046557 0.077482
-----------------------------------------------------------------------------------
total drift: -0.016231 -0.033219 -0.000296
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -627.2861344682 eV
energy without entropy= -627.2305486188 energy(sigma->0) = -627.26760585
d Force = 0.4114730E-01[ 0.247E-01, 0.576E-01] d Energy = 0.4139567E-01-0.248E-03
d Force = 0.4532078E+01[ 0.449E+01, 0.457E+01] d Ewald = 0.4531977E+01 0.101E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.041396 1 .order -0.041147 -0.057630 -0.024665
(g-gl).g = 0.122E+00 g.g = 0.120E+00 gl.gl = 0.158E+00
g(Force) = 0.120E+00 g(Stress)= 0.000E+00 ortho = 0.567E-02
gamma = 0.77207
trial = 0.46362
opt step = 0.78581 (harmonic = 0.81049) maximal distance =0.03412989
next E = -627.294788 (d E = -0.05005)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) : 0.2330150E-02 (-0.6572413E+00)
number of electron 379.0000113 magnetization
augmentation part 18.6976225 magnetization
free energy = -0.627283810266E+03 energy without entropy= -0.627228215465E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 2) ---------------------------------------
eigenvalue-minimisations : 4362
total energy-change (2. order) :-0.1320304E-01 (-0.1503048E-01)
number of electron 379.0000113 magnetization
augmentation part 18.6953165 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8507
0.8507
free energy = -0.627297013305E+03 energy without entropy= -0.627241421836E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 3) ---------------------------------------
eigenvalue-minimisations : 4470
total energy-change (2. order) : 0.9822452E-03 (-0.2525257E-03)
number of electron 379.0000113 magnetization
augmentation part 18.6952229 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4254
1.0453 1.8055
free energy = -0.627296031060E+03 energy without entropy= -0.627240445894E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 4) ---------------------------------------
eigenvalue-minimisations : 4425
total energy-change (2. order) : 0.4511111E-03 (-0.2272585E-03)
number of electron 379.0000113 magnetization
augmentation part 18.6953103 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2662
1.9787 0.9822 0.8378
free energy = -0.627295579949E+03 energy without entropy= -0.627240006194E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 5) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) :-0.2944043E-04 (-0.6272880E-04)
number of electron 379.0000113 magnetization
augmentation part 18.6953309 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1906
2.1629 0.8979 0.8979 0.8037
free energy = -0.627295609389E+03 energy without entropy= -0.627240036853E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 6) ---------------------------------------
eigenvalue-minimisations : 4353
total energy-change (2. order) : 0.5402235E-05 (-0.1450802E-04)
number of electron 379.0000113 magnetization
augmentation part 18.6953030 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2287
2.2281 1.0688 1.0688 0.8889 0.8889
free energy = -0.627295603987E+03 energy without entropy= -0.627240032423E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 7) ---------------------------------------
eigenvalue-minimisations : 2769
total energy-change (2. order) : 0.3405607E-05 (-0.1095305E-05)
number of electron 379.0000113 magnetization
augmentation part 18.6953030 magnetization
free energy = -0.627295600581E+03 energy without entropy= -0.627240029606E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7089 0.6991 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.6861 2 -84.8111 3 -86.6855 4 -86.0638 5 -86.3903
6 -86.0236 7 -86.4251 8 -87.0734 9 -86.5381 10 -87.0327
11 -86.9912 12 -86.2856 13 -86.5631 14 -85.8659 15 -86.6476
16 -86.5535 17 -86.2919 18 -86.7426 19 -85.8813 20 -86.5750
21 -85.8912 22 -86.9703 23 -86.5836 24 -86.8300 25 -86.2531
26 -73.0228 27 -72.9148 28 -72.5907 29 -72.3936 30 -72.6360
31 -72.6546 32 -72.8934 33 -72.9928 34 -72.6120 35 -72.5045
36 -72.5865 37 -72.9154 38 -72.5353 39 -72.6806 40 -72.8628
41 -72.7564 42 -72.0514 43 -72.7162 44 -72.6282 45 -72.5487
46 -72.8225 47 -72.9114 48 -73.2077 49 -72.1818 50 -72.6397
51 -72.9168 52 -72.6535 53 -72.6623 54 -72.7294 55 -72.9459
56 -73.0031 57 -65.5062 58 -64.8390 59 -65.0331 60 -64.7527
61 -64.8784 62 -65.2799 63 -64.6058 64 -65.3241 65 -50.0433
66 -50.5848 67 -50.1898 68 -50.8376 69 -49.9672 70 -49.8159
71 -50.2686 72 -30.9765 73 -36.3049 74 -35.6891 75 -36.0415
76 -35.7443 77 -35.7674 78 -36.0583 79 -35.5008 80 -35.8822
81 -34.5223 82 -34.4854 83 -33.8296 84 -34.4418 85 -34.3179
86 -34.3131 87 -34.4096 88 -34.3601 89 -34.1991 90 -34.2727
91 -34.0799 92 -34.1861 93 -36.0521 94 -36.0642
E-fermi : 4.3299 XC(G=0): -9.0587 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2364 2.00000
2 -18.0348 2.00000
3 -17.9441 2.00000
4 -17.7412 2.00000
5 -17.6316 2.00000
6 -17.6137 2.00000
7 -17.4516 2.00000
8 -17.4134 2.00000
9 -17.2832 2.00000
10 -17.1711 2.00000
11 -17.1475 2.00000
12 -17.1336 2.00000
13 -17.0651 2.00000
14 -16.9672 2.00000
15 -16.8506 2.00000
16 -16.7950 2.00000
17 -16.7598 2.00000
18 -16.7018 2.00000
19 -16.6625 2.00000
20 -16.5873 2.00000
21 -16.5588 2.00000
22 -16.5080 2.00000
23 -16.4569 2.00000
24 -16.3838 2.00000
25 -16.3831 2.00000
26 -16.3227 2.00000
27 -16.2855 2.00000
28 -16.2143 2.00000
29 -16.1732 2.00000
30 -16.1472 2.00000
31 -15.7895 2.00000
32 -14.0868 2.00000
33 -13.4866 2.00000
34 -13.4656 2.00000
35 -13.3679 2.00000
36 -13.0217 2.00000
37 -12.8824 2.00000
38 -12.8809 2.00000
39 -12.5335 2.00000
40 -11.3583 2.00000
41 -9.9874 2.00000
42 -9.9708 2.00000
43 -9.4696 2.00000
44 -9.4243 2.00000
45 -9.2162 2.00000
46 -8.5778 2.00000
47 -7.6985 2.00000
48 -7.4408 2.00000
49 -7.0042 2.00000
50 -6.8732 2.00000
51 -6.7748 2.00000
52 -6.7230 2.00000
53 -6.6458 2.00000
54 -6.4697 2.00000
55 -6.3810 2.00000
56 -6.2501 2.00000
57 -6.1699 2.00000
58 -5.9173 2.00000
59 -5.8003 2.00000
60 -5.6989 2.00000
61 -5.5245 2.00000
62 -5.4923 2.00000
63 -5.3265 2.00000
64 -5.1655 2.00000
65 -4.9460 2.00000
66 -4.8621 2.00000
67 -4.8369 2.00000
68 -4.8009 2.00000
69 -4.6941 2.00000
70 -4.6421 2.00000
71 -4.5753 2.00000
72 -4.5085 2.00000
73 -4.4356 2.00000
74 -4.3393 2.00000
75 -4.2094 2.00000
76 -4.1713 2.00000
77 -4.1046 2.00000
78 -4.0701 2.00000
79 -3.9791 2.00000
80 -3.8889 2.00000
81 -3.7845 2.00000
82 -3.7464 2.00000
83 -3.7214 2.00000
84 -3.6039 2.00000
85 -3.5564 2.00000
86 -3.5228 2.00000
87 -3.4665 2.00000
88 -3.4087 2.00000
89 -3.3754 2.00000
90 -3.3468 2.00000
91 -3.2671 2.00000
92 -3.1930 2.00000
93 -3.1236 2.00000
94 -3.0827 2.00000
95 -2.9230 2.00000
96 -2.8716 2.00000
97 -2.8186 2.00000
98 -2.7574 2.00000
99 -2.7114 2.00000
100 -2.6259 2.00000
101 -2.5968 2.00000
102 -2.5199 2.00000
103 -2.4628 2.00000
104 -2.4471 2.00000
105 -2.3296 2.00000
106 -2.2478 2.00000
107 -2.2292 2.00000
108 -2.1446 2.00000
109 -2.0633 2.00000
110 -2.0308 2.00000
111 -1.9924 2.00000
112 -1.9136 2.00000
113 -1.8430 2.00000
114 -1.8106 2.00000
115 -1.6969 2.00000
116 -1.6477 2.00000
117 -1.5914 2.00000
118 -1.5779 2.00000
119 -1.5149 2.00000
120 -1.4682 2.00000
121 -1.4292 2.00000
122 -1.4106 2.00000
123 -1.3610 2.00000
124 -1.3298 2.00000
125 -1.2380 2.00000
126 -1.2174 2.00000
127 -1.1698 2.00000
128 -1.1512 2.00000
129 -1.1160 2.00000
130 -1.0613 2.00000
131 -0.9437 2.00000
132 -0.9293 2.00000
133 -0.9089 2.00000
134 -0.8487 2.00000
135 -0.8390 2.00000
136 -0.7746 2.00000
137 -0.7480 2.00000
138 -0.6982 2.00000
139 -0.6819 2.00000
140 -0.5993 2.00000
141 -0.5687 2.00000
142 -0.5270 2.00000
143 -0.5035 2.00000
144 -0.4516 2.00000
145 -0.3993 2.00000
146 -0.3899 2.00000
147 -0.3702 2.00000
148 -0.3200 2.00000
149 -0.3126 2.00000
150 -0.2840 2.00000
151 -0.2367 2.00000
152 -0.2257 2.00000
153 -0.1634 2.00000
154 -0.1408 2.00000
155 -0.0476 2.00000
156 -0.0023 2.00000
157 0.0292 2.00000
158 0.0889 2.00000
159 0.1323 2.00000
160 0.1591 2.00000
161 0.2092 2.00000
162 0.2437 2.00000
163 0.2831 2.00000
164 0.3474 2.00000
165 0.3658 2.00000
166 0.4240 2.00000
167 0.4761 2.00000
168 0.5102 2.00000
169 0.5538 2.00000
170 0.6189 2.00000
171 0.6597 2.00000
172 0.6980 2.00000
173 0.7615 2.00000
174 0.8018 2.00000
175 0.9167 2.00000
176 0.9843 2.00000
177 1.0246 2.00000
178 1.1459 2.00000
179 1.3123 2.00000
180 1.4216 2.00000
181 1.5342 2.00000
182 1.6115 2.00000
183 1.6854 2.00000
184 1.7208 2.00000
185 1.9691 2.00000
186 2.0467 2.00000
187 2.4155 2.00000
188 2.9077 2.00000
189 3.6987 2.00008
190 4.3332 0.97215
191 5.3046 -0.00000
192 6.0484 -0.00000
193 6.2587 -0.00000
194 6.5944 -0.00000
195 7.0165 -0.00000
196 7.2344 -0.00000
197 7.3095 -0.00000
198 7.4524 -0.00000
199 7.5041 -0.00000
200 7.6333 -0.00000
201 7.8295 -0.00000
202 8.0173 -0.00000
203 8.0614 -0.00000
204 8.1985 -0.00000
205 8.2360 -0.00000
206 8.3110 -0.00000
207 8.3542 -0.00000
208 8.4230 -0.00000
209 8.4947 -0.00000
210 8.6381 -0.00000
211 8.6548 -0.00000
212 8.7222 -0.00000
213 8.7631 -0.00000
214 8.8300 -0.00000
215 8.9451 -0.00000
216 8.9564 -0.00000
217 9.0620 -0.00000
218 9.1617 -0.00000
219 9.1881 -0.00000
220 9.2440 -0.00000
221 9.2737 -0.00000
222 9.3293 -0.00000
223 9.4081 -0.00000
224 9.4826 -0.00000
225 9.4973 -0.00000
226 9.5475 -0.00000
227 9.6368 -0.00000
228 9.7030 0.00000
229 9.7620 0.00000
230 9.8059 0.00000
231 9.8617 0.00000
232 9.9437 0.00000
233 10.0194 0.00000
234 10.0483 0.00000
235 10.1026 0.00000
236 10.1514 0.00000
237 10.2669 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2271 2.00000
2 -18.0398 2.00000
3 -17.9383 2.00000
4 -17.7314 2.00000
5 -17.6868 2.00000
6 -17.6277 2.00000
7 -17.4180 2.00000
8 -17.4026 2.00000
9 -17.2552 2.00000
10 -17.2329 2.00000
11 -17.1304 2.00000
12 -17.1189 2.00000
13 -17.0396 2.00000
14 -16.9340 2.00000
15 -16.9029 2.00000
16 -16.7787 2.00000
17 -16.7468 2.00000
18 -16.6941 2.00000
19 -16.6763 2.00000
20 -16.5874 2.00000
21 -16.5582 2.00000
22 -16.5374 2.00000
23 -16.4469 2.00000
24 -16.4167 2.00000
25 -16.3872 2.00000
26 -16.3020 2.00000
27 -16.2657 2.00000
28 -16.2102 2.00000
29 -16.1790 2.00000
30 -16.1496 2.00000
31 -15.7903 2.00000
32 -14.0861 2.00000
33 -13.4860 2.00000
34 -13.4637 2.00000
35 -13.3687 2.00000
36 -13.0262 2.00000
37 -12.8845 2.00000
38 -12.8787 2.00000
39 -12.5330 2.00000
40 -11.3579 2.00000
41 -9.9886 2.00000
42 -9.9716 2.00000
43 -9.4698 2.00000
44 -9.4293 2.00000
45 -9.2138 2.00000
46 -8.5672 2.00000
47 -7.4959 2.00000
48 -7.3929 2.00000
49 -7.2593 2.00000
50 -7.0119 2.00000
51 -6.8486 2.00000
52 -6.7373 2.00000
53 -6.5166 2.00000
54 -6.4622 2.00000
55 -6.3250 2.00000
56 -6.2746 2.00000
57 -6.1100 2.00000
58 -5.9488 2.00000
59 -5.9152 2.00000
60 -5.7213 2.00000
61 -5.5359 2.00000
62 -5.3716 2.00000
63 -5.2615 2.00000
64 -5.0977 2.00000
65 -4.9982 2.00000
66 -4.9258 2.00000
67 -4.8107 2.00000
68 -4.7669 2.00000
69 -4.7149 2.00000
70 -4.6241 2.00000
71 -4.5641 2.00000
72 -4.5032 2.00000
73 -4.4009 2.00000
74 -4.3049 2.00000
75 -4.1815 2.00000
76 -4.1541 2.00000
77 -4.1301 2.00000
78 -4.0350 2.00000
79 -4.0209 2.00000
80 -3.9020 2.00000
81 -3.8457 2.00000
82 -3.7554 2.00000
83 -3.6876 2.00000
84 -3.6756 2.00000
85 -3.5708 2.00000
86 -3.4986 2.00000
87 -3.4766 2.00000
88 -3.4140 2.00000
89 -3.3646 2.00000
90 -3.3096 2.00000
91 -3.2364 2.00000
92 -3.1692 2.00000
93 -3.1201 2.00000
94 -3.0867 2.00000
95 -2.9672 2.00000
96 -2.9155 2.00000
97 -2.8595 2.00000
98 -2.7449 2.00000
99 -2.7060 2.00000
100 -2.5766 2.00000
101 -2.5469 2.00000
102 -2.4753 2.00000
103 -2.4453 2.00000
104 -2.3988 2.00000
105 -2.3855 2.00000
106 -2.3142 2.00000
107 -2.2513 2.00000
108 -2.1769 2.00000
109 -2.1256 2.00000
110 -2.1033 2.00000
111 -1.9594 2.00000
112 -1.8529 2.00000
113 -1.8024 2.00000
114 -1.7798 2.00000
115 -1.7038 2.00000
116 -1.6836 2.00000
117 -1.6211 2.00000
118 -1.5792 2.00000
119 -1.5485 2.00000
120 -1.5103 2.00000
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122 -1.3776 2.00000
123 -1.2984 2.00000
124 -1.2617 2.00000
125 -1.2379 2.00000
126 -1.2139 2.00000
127 -1.1627 2.00000
128 -1.1034 2.00000
129 -1.0752 2.00000
130 -1.0305 2.00000
131 -0.9891 2.00000
132 -0.9628 2.00000
133 -0.9009 2.00000
134 -0.8745 2.00000
135 -0.8373 2.00000
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138 -0.7026 2.00000
139 -0.6535 2.00000
140 -0.6222 2.00000
141 -0.5916 2.00000
142 -0.5432 2.00000
143 -0.5194 2.00000
144 -0.4879 2.00000
145 -0.4263 2.00000
146 -0.4177 2.00000
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150 -0.2782 2.00000
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152 -0.2060 2.00000
153 -0.1899 2.00000
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155 -0.0564 2.00000
156 0.0121 2.00000
157 0.0363 2.00000
158 0.0679 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
18.803 26.235 0.010 0.013 -0.002 0.019 0.025 -0.003
26.235 36.611 0.014 0.018 -0.002 0.026 0.035 -0.004
0.010 0.014 4.233 -0.002 -0.000 7.892 -0.004 -0.001
0.013 0.018 -0.002 4.227 0.002 -0.004 7.879 0.003
-0.002 -0.002 -0.000 0.002 4.232 -0.001 0.003 7.889
0.019 0.026 7.892 -0.004 -0.001 14.722 -0.007 -0.002
0.025 0.035 -0.004 7.879 0.003 -0.007 14.699 0.006
-0.003 -0.004 -0.001 0.003 7.889 -0.002 0.006 14.718
total augmentation occupancy for first ion, spin component: 1
9.216 -4.544 0.860 2.623 0.710 -0.358 -0.945 -0.307
-4.544 2.552 -0.684 -1.881 -0.488 0.259 0.591 0.199
0.860 -0.684 3.101 1.130 1.925 -0.917 -0.362 -0.694
2.623 -1.881 1.130 4.313 -0.380 -0.368 -1.161 0.061
0.710 -0.488 1.925 -0.380 5.225 -0.695 0.058 -1.647
-0.358 0.259 -0.917 -0.368 -0.695 0.286 0.120 0.250
-0.945 0.591 -0.362 -1.161 0.058 0.120 0.344 0.000
-0.307 0.199 -0.694 0.061 -1.647 0.250 0.000 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 -3937.33580 -4389.61282 -3553.69366 223.56654 -172.78130 34.47431
Hartree 2704.72695 2431.16781 2984.36804 -130.61453 -88.02787 31.50886
E(xc) -1640.82679 -1640.89629 -1641.29924 0.42739 -0.28891 0.00785
Local -4002.55015 -3275.99240 -4663.39279 -57.82331 257.42294 -63.16043
n-local -99.76765 -108.55655 -99.70406 16.40241 -3.46881 -1.73766
augment 89.53042 91.16121 87.55141 -3.61994 -0.37254 -0.22406
Kinetic 6401.32780 6425.18606 6406.99595 -63.60328 12.36132 -3.68534
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.5175467 9.8346847 -1.7966855 -15.2647173 4.8448198 -2.8164627
in kB -11.4843282 15.0241496 -2.7447420 -23.3194458 7.4012843 -4.3026246
external PRESSURE = 0.2650265 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
-----------------------------------------------------------------------------------------------
0.572E+02 0.463E+02 0.647E+02 -.564E+02 -.494E+02 -.678E+02 -.693E+00 0.305E+01 0.318E+01 -.108E-02 -.246E-02 0.341E-02
0.474E+02 0.631E+02 -.788E+02 -.515E+02 -.674E+02 0.810E+02 0.397E+01 0.435E+01 -.236E+01 0.911E-03 -.133E-02 0.221E-02
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-----------------------------------------------------------------------------------------------
0.738E+02 -.988E+02 -.235E+02 0.508E-12 0.307E-12 0.245E-12 -.739E+02 0.988E+02 0.235E+02 0.231E-01 0.331E-02 0.145E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.19414 6.58526 8.53853 0.139936 -0.013631 0.021088
7.95245 5.43249 8.21207 -0.108799 0.122359 -0.145649
3.70597 4.70796 0.27580 0.135678 -0.068078 0.065287
2.13195 8.25454 2.71780 -0.015515 -0.021376 0.000583
6.96384 8.42373 0.28699 -0.016633 0.050991 0.104730
6.19487 5.63750 6.74667 0.041134 0.059912 -0.030025
2.21911 1.28161 5.04126 -0.056342 -0.356153 0.089277
5.28540 4.42920 2.94296 -0.232047 0.074133 0.007110
5.45734 1.07148 9.44464 0.142015 0.051057 -0.082935
0.29422 4.93286 5.44351 -0.146347 0.075952 0.226730
4.37762 0.01367 6.93559 0.098474 0.047174 0.056538
2.21203 2.50225 9.84169 -0.028819 0.089136 -0.223885
10.10334 1.14925 8.92189 0.008659 0.174979 -0.191958
8.59255 8.91671 4.22585 0.010148 -0.035652 -0.016268
6.10406 1.64817 2.12463 -0.045710 0.049857 -0.036695
9.93730 7.08134 0.74070 -0.039276 0.060088 -0.047019
8.83049 3.46395 7.30825 -0.143176 -0.166897 -0.041478
6.11933 2.44334 6.94782 0.167801 -0.230775 0.165292
1.46026 2.09297 2.38478 0.113889 0.051497 0.109168
5.83648 8.25928 5.38528 -0.003627 -0.101714 0.014320
0.30083 9.53321 6.50609 0.067894 -0.031620 0.054059
5.02698 8.91074 2.56546 0.116001 -0.149072 -0.051698
0.27463 6.94289 7.81298 -0.105120 0.096420 0.093676
8.21378 5.93716 3.28435 0.251955 0.065882 -0.039106
9.30704 1.31025 1.82615 -0.004113 0.027781 -0.060487
6.25088 7.46890 9.33097 -0.013257 -0.004505 -0.037643
4.96101 4.70185 1.33661 -0.258047 0.018848 -0.037956
2.04553 0.91114 3.44083 -0.029714 0.156262 -0.078100
2.39814 1.67289 1.07519 -0.101240 -0.067187 0.146405
3.59517 3.34430 9.45644 -0.038683 -0.084286 0.147457
6.06306 8.08681 1.61721 -0.096619 0.040662 0.053731
6.32403 6.71961 5.53579 -0.060274 0.026192 -0.013758
4.22252 0.39439 8.53798 -0.132033 -0.044139 -0.022341
5.17196 1.67019 0.76620 -0.104025 0.013495 0.047880
8.15197 7.55592 3.45002 0.025350 -0.024658 0.000259
6.04392 2.34892 8.58542 -0.004283 0.008256 -0.142970
5.45621 1.10055 6.35260 0.033127 0.132366 0.042537
0.51170 6.67267 9.43482 0.031567 -0.010220 0.173538
1.56648 1.45904 8.75890 -0.119067 0.015519 0.019394
1.59686 4.77661 4.48397 0.203809 -0.008836 -0.147777
3.83879 4.68878 3.74506 0.275528 0.038794 0.018627
8.80760 6.86623 7.68323 -0.165710 0.057326 -0.013244
1.04179 7.85360 1.51951 -0.076308 -0.090658 -0.017047
7.71496 2.45805 6.54204 -0.035503 0.046655 0.103128
9.36272 2.58441 8.60164 0.050615 -0.130630 0.023347
6.67409 5.28851 3.23391 0.132404 0.016284 0.021131
4.87287 8.25467 4.06110 0.001343 0.080846 -0.100773
4.96919 8.62432 6.78466 -0.060494 0.067819 -0.032750
9.82779 8.61413 5.28001 -0.049243 -0.023566 -0.137103
3.51709 8.83806 1.92827 -0.017356 -0.045359 -0.048711
5.77636 0.19065 2.79013 -0.001019 0.099733 -0.018457
0.81939 5.80796 6.74538 0.042417 -0.093169 -0.096376
10.01460 3.51426 6.14227 0.039147 -0.066776 -0.012095
9.13637 5.39900 4.57046 0.154086 0.000939 0.027495
2.85545 2.80051 5.03652 0.133529 0.219396 -0.090981
9.77748 0.72987 0.32804 -0.022573 -0.061924 0.041794
3.84446 6.11747 9.44138 -0.002234 0.030932 0.097410
8.65768 8.20867 0.48933 0.102541 -0.044706 0.013197
3.19606 0.04829 5.73249 -0.052450 0.012632 -0.040451
1.23589 8.33583 7.36103 0.020928 0.154949 -0.024732
5.61310 2.79091 3.28634 -0.002513 -0.331740 -0.086408
7.74375 2.03232 1.63697 0.007483 0.034098 -0.082877
0.80218 0.92758 5.90532 -0.236474 0.139743 0.057877
2.12913 4.69560 0.94280 -0.081736 -0.265051 -0.049607
6.81751 10.03814 9.58234 0.044477 -0.061515 0.027474
5.31146 3.99902 6.34450 0.073258 0.221636 0.028589
9.31948 0.13207 3.22533 -0.048257 -0.160266 0.007079
1.15754 3.96317 0.09853 0.062785 0.109295 0.092879
9.33160 10.03356 7.85526 0.043436 0.094403 -0.016379
7.18878 9.45691 5.26017 0.002763 0.042681 0.007830
9.25556 5.62603 1.74329 -0.011773 -0.085032 -0.020756
2.77729 4.04483 4.38106 -0.010941 0.136038 0.170610
2.92914 6.33999 9.03141 0.033904 -0.026078 0.020133
9.09095 9.14006 0.38112 -0.046087 -0.033248 -0.051653
3.15197 9.33753 5.19302 -0.013428 0.010676 -0.042713
2.01379 7.97176 6.80271 0.029072 -0.020524 -0.026765
4.96407 2.40694 3.97732 -0.072072 0.023484 0.022925
7.71349 2.69980 0.85059 -0.011238 -0.093591 0.093906
0.08492 1.65743 5.97153 0.117292 -0.084985 -0.057653
1.79377 5.51473 1.43588 -0.111969 0.100359 0.191564
6.99329 9.68911 8.55413 -0.003788 0.018738 0.008353
9.37245 0.87458 4.05418 -0.018069 0.015219 -0.056027
0.82037 4.52515 9.38072 -0.014848 0.002317 -0.013551
8.45808 0.41453 7.47956 -0.029131 0.016065 -0.043583
7.56979 9.60637 6.27615 -0.045347 -0.009573 -0.061395
-0.06094 5.04836 2.15449 -0.016703 -0.081253 -0.079615
7.67040 0.51470 9.84015 -0.066854 -0.036603 -0.012932
0.21201 9.95585 3.20886 0.002934 -0.076532 -0.048154
0.25531 3.70064 0.66386 0.000982 -0.014003 0.012219
8.99188 9.17046 8.43408 0.025428 -0.013253 -0.029219
6.78183 0.24810 4.91540 0.052972 -0.048037 -0.014810
8.73971 4.97253 1.02080 -0.075984 0.031015 0.005143
5.35855 4.12174 7.47588 0.169001 0.026183 0.082062
6.32952 3.98355 5.84908 0.097105 0.059802 0.060733
-----------------------------------------------------------------------------------
total drift: -0.022295 -0.032380 0.013339
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -627.2956005814 eV
energy without entropy= -627.2400296055 energy(sigma->0) = -627.27707692
d Force = 0.9271702E-02[ 0.140E-02, 0.171E-01] d Energy = 0.9466113E-02-0.194E-03
d Force = 0.3101768E+01[ 0.308E+01, 0.312E+01] d Ewald = 0.3101737E+01 0.309E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.1591167E-01 (-0.1330212E+01)
number of electron 379.0000121 magnetization
augmentation part 18.6978034 magnetization
free energy = -0.627311515657E+03 energy without entropy= -0.627255914329E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 2) ---------------------------------------
eigenvalue-minimisations : 4281
total energy-change (2. order) :-0.2685666E-01 (-0.3005191E-01)
number of electron 379.0000121 magnetization
augmentation part 18.6975154 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8311
0.8311
free energy = -0.627338372313E+03 energy without entropy= -0.627282768398E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 3) ---------------------------------------
eigenvalue-minimisations : 4542
total energy-change (2. order) : 0.1657944E-02 (-0.5021310E-03)
number of electron 379.0000121 magnetization
augmentation part 18.6967472 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3855
1.0454 1.7255
free energy = -0.627336714369E+03 energy without entropy= -0.627281115543E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 4) ---------------------------------------
eigenvalue-minimisations : 4434
total energy-change (2. order) : 0.7722465E-03 (-0.4151274E-03)
number of electron 379.0000121 magnetization
augmentation part 18.6959917 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2676
1.9975 0.9278 0.8777
free energy = -0.627335942122E+03 energy without entropy= -0.627280348868E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 5) ---------------------------------------
eigenvalue-minimisations : 4389
total energy-change (2. order) :-0.4629510E-04 (-0.9829910E-04)
number of electron 379.0000121 magnetization
augmentation part 18.6962051 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2880
2.2927 1.0111 1.0111 0.8370
free energy = -0.627335988417E+03 energy without entropy= -0.627280394035E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 6) ---------------------------------------
eigenvalue-minimisations : 4407
total energy-change (2. order) :-0.3691664E-05 (-0.3455524E-04)
number of electron 379.0000121 magnetization
augmentation part 18.6961251 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2454
2.2682 1.0021 1.0021 0.9774 0.9774
free energy = -0.627335992109E+03 energy without entropy= -0.627280396818E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 7) ---------------------------------------
eigenvalue-minimisations : 3471
total energy-change (2. order) : 0.5712620E-05 (-0.3569851E-05)
number of electron 379.0000121 magnetization
augmentation part 18.6961251 magnetization
free energy = -0.627335986396E+03 energy without entropy= -0.627280390712E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7089 0.6991 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.6755 2 -84.8210 3 -86.6848 4 -86.0707 5 -86.4054
6 -86.0115 7 -86.4359 8 -87.0711 9 -86.5466 10 -87.0521
11 -87.0063 12 -86.2782 13 -86.5615 14 -85.8532 15 -86.6206
16 -86.5509 17 -86.3074 18 -86.7378 19 -85.8686 20 -86.5582
21 -85.9010 22 -86.9581 23 -86.6019 24 -86.8219 25 -86.2475
26 -73.0218 27 -72.9270 28 -72.5890 29 -72.3643 30 -72.6337
31 -72.6688 32 -72.8903 33 -72.9925 34 -72.6070 35 -72.5160
36 -72.6068 37 -72.9304 38 -72.5501 39 -72.6957 40 -72.8563
41 -72.7727 42 -72.0631 43 -72.7204 44 -72.6381 45 -72.5573
46 -72.8078 47 -72.8963 48 -73.1924 49 -72.1721 50 -72.6255
51 -72.8879 52 -72.6559 53 -72.6676 54 -72.7551 55 -72.9115
56 -72.9974 57 -65.5013 58 -64.8457 59 -65.0642 60 -64.7652
61 -64.8613 62 -65.2686 63 -64.6225 64 -65.3304 65 -50.0545
66 -50.5635 67 -50.1838 68 -50.8348 69 -49.9688 70 -49.8070
71 -50.2718 72 -30.9868 73 -36.3139 74 -35.7080 75 -36.0788
76 -35.7350 77 -35.7599 78 -36.0689 79 -35.5478 80 -35.8323
81 -34.5386 82 -34.4666 83 -33.8217 84 -34.4540 85 -34.3119
86 -34.3328 87 -34.4282 88 -34.3476 89 -34.1950 90 -34.2833
91 -34.0738 92 -34.1981 93 -36.0383 94 -36.0314
E-fermi : 4.3342 XC(G=0): -9.0582 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2410 2.00000
2 -18.0191 2.00000
3 -17.9413 2.00000
4 -17.7414 2.00000
5 -17.6293 2.00000
6 -17.6120 2.00000
7 -17.4447 2.00000
8 -17.4114 2.00000
9 -17.2872 2.00000
10 -17.1728 2.00000
11 -17.1512 2.00000
12 -17.1385 2.00000
13 -17.0712 2.00000
14 -16.9617 2.00000
15 -16.8477 2.00000
16 -16.7981 2.00000
17 -16.7635 2.00000
18 -16.6971 2.00000
19 -16.6559 2.00000
20 -16.5858 2.00000
21 -16.5579 2.00000
22 -16.5119 2.00000
23 -16.4537 2.00000
24 -16.3884 2.00000
25 -16.3790 2.00000
26 -16.3257 2.00000
27 -16.2924 2.00000
28 -16.2179 2.00000
29 -16.1736 2.00000
30 -16.1359 2.00000
31 -15.7983 2.00000
32 -14.0822 2.00000
33 -13.5248 2.00000
34 -13.4666 2.00000
35 -13.3624 2.00000
36 -13.0360 2.00000
37 -12.8899 2.00000
38 -12.8708 2.00000
39 -12.5638 2.00000
40 -11.3471 2.00000
41 -9.9986 2.00000
42 -9.9569 2.00000
43 -9.4809 2.00000
44 -9.4363 2.00000
45 -9.2152 2.00000
46 -8.5660 2.00000
47 -7.6997 2.00000
48 -7.4396 2.00000
49 -7.0109 2.00000
50 -6.8754 2.00000
51 -6.7656 2.00000
52 -6.7241 2.00000
53 -6.6317 2.00000
54 -6.4733 2.00000
55 -6.3857 2.00000
56 -6.2594 2.00000
57 -6.1728 2.00000
58 -5.9176 2.00000
59 -5.7959 2.00000
60 -5.6951 2.00000
61 -5.5286 2.00000
62 -5.4872 2.00000
63 -5.3281 2.00000
64 -5.1639 2.00000
65 -4.9480 2.00000
66 -4.8711 2.00000
67 -4.8391 2.00000
68 -4.8018 2.00000
69 -4.6958 2.00000
70 -4.6372 2.00000
71 -4.5732 2.00000
72 -4.5088 2.00000
73 -4.4354 2.00000
74 -4.3357 2.00000
75 -4.2099 2.00000
76 -4.1766 2.00000
77 -4.1063 2.00000
78 -4.0679 2.00000
79 -3.9824 2.00000
80 -3.8983 2.00000
81 -3.7852 2.00000
82 -3.7535 2.00000
83 -3.7271 2.00000
84 -3.6041 2.00000
85 -3.5525 2.00000
86 -3.5251 2.00000
87 -3.4712 2.00000
88 -3.4088 2.00000
89 -3.3759 2.00000
90 -3.3473 2.00000
91 -3.2696 2.00000
92 -3.1825 2.00000
93 -3.1266 2.00000
94 -3.0767 2.00000
95 -2.9277 2.00000
96 -2.8760 2.00000
97 -2.8134 2.00000
98 -2.7574 2.00000
99 -2.7117 2.00000
100 -2.6258 2.00000
101 -2.6036 2.00000
102 -2.5209 2.00000
103 -2.4670 2.00000
104 -2.4503 2.00000
105 -2.3374 2.00000
106 -2.2483 2.00000
107 -2.2295 2.00000
108 -2.1494 2.00000
109 -2.0645 2.00000
110 -2.0282 2.00000
111 -1.9932 2.00000
112 -1.9138 2.00000
113 -1.8427 2.00000
114 -1.8148 2.00000
115 -1.7056 2.00000
116 -1.6496 2.00000
117 -1.5949 2.00000
118 -1.5829 2.00000
119 -1.5145 2.00000
120 -1.4703 2.00000
121 -1.4324 2.00000
122 -1.4088 2.00000
123 -1.3557 2.00000
124 -1.3271 2.00000
125 -1.2375 2.00000
126 -1.2179 2.00000
127 -1.1659 2.00000
128 -1.1467 2.00000
129 -1.1160 2.00000
130 -1.0608 2.00000
131 -0.9439 2.00000
132 -0.9259 2.00000
133 -0.9106 2.00000
134 -0.8487 2.00000
135 -0.8380 2.00000
136 -0.7716 2.00000
137 -0.7542 2.00000
138 -0.6955 2.00000
139 -0.6809 2.00000
140 -0.6010 2.00000
141 -0.5663 2.00000
142 -0.5262 2.00000
143 -0.5034 2.00000
144 -0.4582 2.00000
145 -0.4023 2.00000
146 -0.3915 2.00000
147 -0.3717 2.00000
148 -0.3235 2.00000
149 -0.3127 2.00000
150 -0.2829 2.00000
151 -0.2401 2.00000
152 -0.2247 2.00000
153 -0.1584 2.00000
154 -0.1393 2.00000
155 -0.0447 2.00000
156 -0.0020 2.00000
157 0.0254 2.00000
158 0.0868 2.00000
159 0.1302 2.00000
160 0.1526 2.00000
161 0.2096 2.00000
162 0.2432 2.00000
163 0.2846 2.00000
164 0.3453 2.00000
165 0.3619 2.00000
166 0.4238 2.00000
167 0.4770 2.00000
168 0.5041 2.00000
169 0.5559 2.00000
170 0.6144 2.00000
171 0.6512 2.00000
172 0.6889 2.00000
173 0.7532 2.00000
174 0.8005 2.00000
175 0.9210 2.00000
176 0.9798 2.00000
177 1.0231 2.00000
178 1.1383 2.00000
179 1.2947 2.00000
180 1.4296 2.00000
181 1.5273 2.00000
182 1.6126 2.00000
183 1.6883 2.00000
184 1.7166 2.00000
185 1.9511 2.00000
186 2.0541 2.00000
187 2.4102 2.00000
188 2.9050 2.00000
189 3.6911 2.00005
190 4.3372 0.97441
191 5.3096 -0.00000
192 6.0406 -0.00000
193 6.2596 -0.00000
194 6.5917 -0.00000
195 7.0299 -0.00000
196 7.2438 -0.00000
197 7.3130 -0.00000
198 7.4540 -0.00000
199 7.5028 -0.00000
200 7.6412 -0.00000
201 7.8361 -0.00000
202 8.0146 -0.00000
203 8.0655 -0.00000
204 8.1997 -0.00000
205 8.2359 -0.00000
206 8.3151 -0.00000
207 8.3481 -0.00000
208 8.4208 -0.00000
209 8.4980 -0.00000
210 8.6429 -0.00000
211 8.6545 -0.00000
212 8.7248 -0.00000
213 8.7622 -0.00000
214 8.8202 -0.00000
215 8.9440 -0.00000
216 8.9527 -0.00000
217 9.0612 -0.00000
218 9.1624 -0.00000
219 9.1978 -0.00000
220 9.2491 -0.00000
221 9.2738 -0.00000
222 9.3269 -0.00000
223 9.4075 -0.00000
224 9.4808 -0.00000
225 9.4988 -0.00000
226 9.5522 -0.00000
227 9.6389 -0.00000
228 9.7093 0.00000
229 9.7594 0.00000
230 9.8041 0.00000
231 9.8611 0.00000
232 9.9444 0.00000
233 10.0243 0.00000
234 10.0521 0.00000
235 10.1064 0.00000
236 10.1518 0.00000
237 10.2732 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2321 2.00000
2 -18.0235 2.00000
3 -17.9346 2.00000
4 -17.7339 2.00000
5 -17.6847 2.00000
6 -17.6264 2.00000
7 -17.4163 2.00000
8 -17.3919 2.00000
9 -17.2587 2.00000
10 -17.2343 2.00000
11 -17.1371 2.00000
12 -17.1238 2.00000
13 -17.0429 2.00000
14 -16.9338 2.00000
15 -16.8971 2.00000
16 -16.7830 2.00000
17 -16.7481 2.00000
18 -16.6831 2.00000
19 -16.6774 2.00000
20 -16.5862 2.00000
21 -16.5577 2.00000
22 -16.5435 2.00000
23 -16.4456 2.00000
24 -16.4112 2.00000
25 -16.3863 2.00000
26 -16.3044 2.00000
27 -16.2748 2.00000
28 -16.2147 2.00000
29 -16.1793 2.00000
30 -16.1375 2.00000
31 -15.7992 2.00000
32 -14.0815 2.00000
33 -13.5243 2.00000
34 -13.4647 2.00000
35 -13.3631 2.00000
36 -13.0405 2.00000
37 -12.8907 2.00000
38 -12.8700 2.00000
39 -12.5633 2.00000
40 -11.3467 2.00000
41 -9.9989 2.00000
42 -9.9585 2.00000
43 -9.4807 2.00000
44 -9.4420 2.00000
45 -9.2124 2.00000
46 -8.5555 2.00000
47 -7.4907 2.00000
48 -7.3974 2.00000
49 -7.2618 2.00000
50 -7.0166 2.00000
51 -6.8453 2.00000
52 -6.7342 2.00000
53 -6.5048 2.00000
54 -6.4653 2.00000
55 -6.3309 2.00000
56 -6.2827 2.00000
57 -6.1104 2.00000
58 -5.9470 2.00000
59 -5.9159 2.00000
60 -5.7181 2.00000
61 -5.5323 2.00000
62 -5.3686 2.00000
63 -5.2696 2.00000
64 -5.0957 2.00000
65 -5.0023 2.00000
66 -4.9273 2.00000
67 -4.8112 2.00000
68 -4.7669 2.00000
69 -4.7192 2.00000
70 -4.6201 2.00000
71 -4.5634 2.00000
72 -4.5006 2.00000
73 -4.3980 2.00000
74 -4.3019 2.00000
75 -4.1827 2.00000
76 -4.1596 2.00000
77 -4.1334 2.00000
78 -4.0367 2.00000
79 -4.0189 2.00000
80 -3.9081 2.00000
81 -3.8539 2.00000
82 -3.7596 2.00000
83 -3.6960 2.00000
84 -3.6772 2.00000
85 -3.5696 2.00000
86 -3.5024 2.00000
87 -3.4812 2.00000
88 -3.4162 2.00000
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90 -3.3093 2.00000
91 -3.2296 2.00000
92 -3.1681 2.00000
93 -3.1148 2.00000
94 -3.0835 2.00000
95 -2.9669 2.00000
96 -2.9188 2.00000
97 -2.8610 2.00000
98 -2.7436 2.00000
99 -2.7040 2.00000
100 -2.5784 2.00000
101 -2.5548 2.00000
102 -2.4788 2.00000
103 -2.4458 2.00000
104 -2.4032 2.00000
105 -2.3869 2.00000
106 -2.3189 2.00000
107 -2.2536 2.00000
108 -2.1751 2.00000
109 -2.1293 2.00000
110 -2.1005 2.00000
111 -1.9607 2.00000
112 -1.8603 2.00000
113 -1.8026 2.00000
114 -1.7866 2.00000
115 -1.7057 2.00000
116 -1.6838 2.00000
117 -1.6221 2.00000
118 -1.5802 2.00000
119 -1.5511 2.00000
120 -1.5100 2.00000
121 -1.4765 2.00000
122 -1.3740 2.00000
123 -1.2982 2.00000
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204 8.0827 -0.00000
205 8.1390 -0.00000
206 8.2127 -0.00000
207 8.4095 -0.00000
208 8.4461 -0.00000
209 8.5275 -0.00000
210 8.5378 -0.00000
211 8.5956 -0.00000
212 8.7048 -0.00000
213 8.7422 -0.00000
214 8.7868 -0.00000
215 8.9007 -0.00000
216 9.0253 -0.00000
217 9.0349 -0.00000
218 9.1488 -0.00000
219 9.2080 -0.00000
220 9.2293 -0.00000
221 9.2871 -0.00000
222 9.3316 -0.00000
223 9.3794 -0.00000
224 9.4737 -0.00000
225 9.5357 -0.00000
226 9.6031 -0.00000
227 9.6758 0.00000
228 9.6955 0.00000
229 9.7644 0.00000
230 9.8099 0.00000
231 9.8693 0.00000
232 9.9239 0.00000
233 9.9851 0.00000
234 10.0897 0.00000
235 10.1649 0.00000
236 10.2401 0.00000
237 10.2649 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
18.802 26.234 0.010 0.013 -0.002 0.018 0.025 -0.003
26.234 36.610 0.014 0.018 -0.002 0.026 0.035 -0.004
0.010 0.014 4.234 -0.002 -0.000 7.892 -0.004 -0.001
0.013 0.018 -0.002 4.227 0.002 -0.004 7.879 0.003
-0.002 -0.002 -0.000 0.002 4.232 -0.001 0.003 7.889
0.018 0.026 7.892 -0.004 -0.001 14.722 -0.007 -0.002
0.025 0.035 -0.004 7.879 0.003 -0.007 14.699 0.006
-0.003 -0.004 -0.001 0.003 7.889 -0.002 0.006 14.718
total augmentation occupancy for first ion, spin component: 1
9.244 -4.558 0.890 2.605 0.707 -0.370 -0.940 -0.306
-4.558 2.557 -0.701 -1.870 -0.487 0.265 0.589 0.199
0.890 -0.701 3.124 1.139 1.934 -0.925 -0.366 -0.698
2.605 -1.870 1.139 4.317 -0.390 -0.371 -1.162 0.065
0.707 -0.487 1.934 -0.390 5.236 -0.699 0.063 -1.650
-0.370 0.265 -0.925 -0.371 -0.699 0.289 0.122 0.251
-0.940 0.589 -0.366 -1.162 0.063 0.122 0.344 -0.001
-0.306 0.199 -0.698 0.065 -1.650 0.251 -0.001 0.540
------------------------ 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 -3934.57984 -4384.36548 -3562.47999 226.74352 -164.42660 36.03244
Hartree 2705.21702 2435.35315 2978.49136 -127.14666 -83.81462 31.80627
E(xc) -1640.89409 -1640.94665 -1641.37051 0.43930 -0.27748 0.00294
Local -4005.60814 -3285.61746 -4648.89240 -64.47669 245.11586 -64.68562
n-local -99.69740 -108.58269 -99.74700 16.22149 -3.38769 -1.64112
augment 89.50875 91.16063 87.56657 -3.61666 -0.38547 -0.22426
Kinetic 6401.46597 6425.51563 6407.50162 -63.67955 12.00245 -3.73936
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.2100537 9.8947880 -1.5526821 -15.5152596 4.8264439 -2.4487053
in kB -11.0145804 15.1159676 -2.3719853 -23.7021917 7.3732120 -3.7408128
external PRESSURE = 0.5764673 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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-----------------------------------------------------------------------------------------------
0.739E+02 -.991E+02 -.215E+02 0.000E+00 -.281E-12 0.711E-14 -.739E+02 0.990E+02 0.216E+02 0.244E-01 -.366E-02 0.114E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.19793 6.57952 8.54367 0.123746 -0.018503 0.028310
7.94811 5.43347 8.20318 -0.078607 0.132666 -0.110923
3.70674 4.70682 0.28029 0.008318 -0.046861 0.007028
2.13076 8.25369 2.71753 0.017137 -0.005408 -0.035226
6.96363 8.42501 0.28834 -0.001809 -0.016317 0.116342
6.19356 5.64461 6.74699 0.004052 0.034405 -0.120666
2.22066 1.27811 5.04321 -0.107234 -0.040781 -0.050524
5.28527 4.43090 2.94890 -0.046424 0.004692 -0.031622
5.45820 1.07136 9.44418 0.064427 0.032518 -0.041125
0.29374 4.93549 5.44823 0.025832 -0.011790 0.141904
4.37627 0.01506 6.93595 0.113512 -0.037186 0.091923
2.20994 2.50395 9.83962 -0.023221 0.033438 -0.137554
10.10487 1.15034 8.91639 -0.048078 0.143502 -0.115266
8.59196 8.91196 4.22581 0.000191 0.073847 0.040008
6.10246 1.64983 2.12212 -0.048288 -0.033587 -0.005656
9.93493 7.07969 0.74085 -0.018938 0.018171 -0.033789
8.82875 3.46418 7.30827 -0.108198 -0.198120 -0.068894
6.12054 2.43957 6.94945 0.099382 -0.099948 0.078017
1.45553 2.09567 2.38597 0.116550 0.052994 0.020782
5.83367 8.26073 5.38496 -0.040440 -0.030020 -0.038300
0.30339 9.53776 6.50359 0.002165 -0.153174 0.014258
5.02757 8.90834 2.56297 0.060480 -0.044161 0.011686
0.27245 6.94812 7.81629 -0.120285 0.035446 -0.006855
8.21894 5.93465 3.28281 0.170788 0.064974 -0.043648
9.30567 1.30544 1.82117 -0.038984 0.038195 -0.006605
6.25105 7.47083 9.33074 0.013173 0.026033 -0.001437
4.95727 4.70162 1.34025 -0.181926 0.021437 0.076828
2.04295 0.91601 3.43889 0.002320 0.121505 0.044218
2.39027 1.66963 1.07280 -0.123888 -0.023066 0.140748
3.59339 3.34425 9.46015 0.005548 -0.074124 0.121073
6.06360 8.08302 1.61986 -0.019961 0.025031 -0.025641
6.32114 6.72337 5.53274 -0.039242 -0.047642 0.005895
4.21991 0.39363 8.53965 -0.101999 -0.033022 -0.049780
5.16902 1.67084 0.76587 -0.097587 0.002011 -0.030065
8.15481 7.55201 3.45380 0.001811 -0.080744 -0.054599
6.04274 2.34756 8.58385 0.006313 0.005364 -0.059392
5.45899 1.09703 6.35508 0.015554 0.127916 0.020169
0.50907 6.67409 9.43530 0.040428 -0.016348 0.163809
1.56510 1.46272 8.75500 -0.076399 0.006583 0.002856
1.60894 4.78400 4.49363 0.069034 0.002601 -0.073159
3.85550 4.70164 3.76329 0.094480 -0.015881 0.062180
8.80367 6.86850 7.68154 -0.083167 0.068076 0.001675
1.03993 7.84572 1.52103 -0.037095 -0.060823 0.019674
7.71307 2.45849 6.54131 0.048944 0.039067 0.104483
9.36203 2.58330 8.60000 0.021220 -0.068681 0.009776
6.68158 5.28311 3.23623 0.063572 -0.009272 0.005035
4.86905 8.25641 4.05978 0.022984 0.082298 -0.073537
4.96560 8.62339 6.78260 -0.094913 0.127606 -0.008590
9.82857 8.61303 5.27811 0.004228 0.018846 -0.061326
3.51747 8.83487 1.92438 -0.046619 -0.062252 -0.028359
5.77530 0.19142 2.78763 -0.019046 0.033670 -0.038714
0.81997 5.80903 6.74872 -0.008814 -0.026575 -0.023680
10.01531 3.51222 6.14263 0.023830 0.011268 -0.017476
9.14378 5.39747 4.56466 0.172614 -0.010478 0.075656
2.86475 2.80090 5.04111 0.075773 0.198775 -0.156353
9.77090 0.72712 0.32155 0.008990 -0.050574 0.018556
3.84573 6.11608 9.44428 0.042066 0.008490 0.125783
8.65922 8.20726 0.48832 -0.021988 -0.045674 0.018648
3.19563 0.05106 5.73114 -0.009797 -0.039366 0.024258
1.23691 8.33864 7.36017 0.043481 0.144274 -0.049536
5.60981 2.78719 3.28465 -0.023181 -0.178066 -0.079790
7.74144 2.03136 1.63729 0.059099 -0.005033 -0.064894
0.79905 0.93191 5.90386 -0.079530 0.032246 0.020787
2.12632 4.69265 0.94391 -0.088761 -0.071258 0.073849
6.81739 10.03734 9.58281 0.012524 -0.048563 0.034697
5.32018 4.00256 6.34876 0.052733 0.163837 0.014395
9.31702 0.12647 3.22260 -0.015098 -0.097799 -0.011008
1.15704 3.96350 0.09876 -0.009595 0.098159 0.048518
9.33306 10.03584 7.85114 0.037613 0.065876 -0.009044
7.18666 9.45795 5.25970 0.062486 -0.001504 -0.026979
9.25018 5.62315 1.73964 0.022554 -0.067363 -0.048361
2.78767 4.05350 4.39319 0.029205 0.042432 0.209696
2.93403 6.34098 9.03088 -0.015270 -0.025876 0.006871
9.09032 9.13776 0.37820 -0.010121 0.017410 -0.058455
3.15087 9.34306 5.18933 0.004312 -0.045072 -0.055907
2.01449 7.97090 6.80125 -0.014754 -0.004476 0.004735
4.95948 2.40167 3.97239 -0.091881 0.015794 0.047515
7.71122 2.69754 0.85185 -0.004402 -0.050175 0.047526
0.08340 1.65872 5.96840 0.031704 0.012131 -0.054994
1.78635 5.50937 1.44732 -0.029770 -0.054139 0.087542
6.99389 9.68778 8.55556 -0.001545 0.010348 -0.010202
9.37273 0.87323 4.04927 -0.029512 -0.016855 -0.079789
0.81817 4.52518 9.38038 -0.004380 0.003771 0.007404
8.45797 0.41370 7.47658 -0.039281 0.031367 -0.051398
7.56943 9.60827 6.27462 -0.046656 -0.016740 -0.053413
-0.06895 5.04335 2.15140 0.012610 -0.092479 -0.086818
7.66852 0.51388 9.84063 -0.027489 -0.011343 -0.004685
0.21063 9.95202 3.20511 -0.007688 -0.079600 -0.047724
0.25422 3.69738 0.66249 0.010795 -0.008926 0.006620
8.99529 9.17353 8.43176 0.021274 -0.023737 -0.026471
6.78760 0.25044 4.91219 0.029700 -0.030767 -0.026398
8.73385 4.97040 1.01728 -0.087306 0.033301 0.005511
5.37294 4.12900 7.47762 0.173726 0.005080 0.147946
6.33780 3.98681 5.85634 0.125890 0.062698 0.039435
-----------------------------------------------------------------------------------
total drift: -0.023406 -0.050916 0.053717
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -627.3359863964 eV
energy without entropy= -627.2803907124 energy(sigma->0) = -627.31745450
d Force = 0.4018523E-01[ 0.297E-01, 0.507E-01] d Energy = 0.4038581E-01-0.201E-03
d Force = 0.7830522E+00[ 0.786E+00, 0.780E+00] d Ewald = 0.7830856E+00-0.334E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.040386 1 .order -0.040185 -0.050658 -0.029712
(g-gl).g = 0.117E+00 g.g = 0.116E+00 gl.gl = 0.120E+00
g(Force) = 0.116E+00 g(Stress)= 0.000E+00 ortho = 0.435E-02
gamma = 0.97876
trial = 0.41993
opt step = 0.94726 (harmonic = 1.01560) maximal distance =0.04111982
next E = -627.355039 (d E = -0.05944)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) : 0.1815608E-01 (-0.2096248E+01)
number of electron 379.0000046 magnetization
augmentation part 18.6989012 magnetization
free energy = -0.627317836028E+03 energy without entropy= -0.627262206217E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 2) ---------------------------------------
eigenvalue-minimisations : 4272
total energy-change (2. order) :-0.4264691E-01 (-0.4773508E-01)
number of electron 379.0000046 magnetization
augmentation part 18.6993540 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8315
0.8315
free energy = -0.627360482940E+03 energy without entropy= -0.627304851716E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 3) ---------------------------------------
eigenvalue-minimisations : 4524
total energy-change (2. order) : 0.2611200E-02 (-0.8084173E-03)
number of electron 379.0000046 magnetization
augmentation part 18.6978935 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3760
1.0476 1.7044
free energy = -0.627357871740E+03 energy without entropy= -0.627302246280E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 4) ---------------------------------------
eigenvalue-minimisations : 4434
total energy-change (2. order) : 0.1209092E-02 (-0.6630790E-03)
number of electron 379.0000046 magnetization
augmentation part 18.6964684 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2639
1.9915 0.9193 0.8809
free energy = -0.627356662648E+03 energy without entropy= -0.627301042852E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 5) ---------------------------------------
eigenvalue-minimisations : 4407
total energy-change (2. order) :-0.6752546E-04 (-0.1550830E-03)
number of electron 379.0000046 magnetization
augmentation part 18.6968031 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2890
2.2966 1.0106 1.0106 0.8380
free energy = -0.627356730173E+03 energy without entropy= -0.627301109528E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 6) ---------------------------------------
eigenvalue-minimisations : 4407
total energy-change (2. order) :-0.4897767E-05 (-0.5706362E-04)
number of electron 379.0000046 magnetization
augmentation part 18.6967458 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2448
2.2699 0.9985 0.9985 0.9785 0.9785
free energy = -0.627356735071E+03 energy without entropy= -0.627301113704E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 7) ---------------------------------------
eigenvalue-minimisations : 4146
total energy-change (2. order) : 0.8847601E-05 (-0.6178882E-05)
number of electron 379.0000046 magnetization
augmentation part 18.6967458 magnetization
free energy = -0.627356726224E+03 energy without entropy= -0.627301104433E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7089 0.6991 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.6627 2 -84.8353 3 -86.6833 4 -86.0784 5 -86.4246
6 -85.9975 7 -86.4495 8 -87.0670 9 -86.5581 10 -87.0772
11 -87.0267 12 -86.2684 13 -86.5607 14 -85.8373 15 -86.5855
16 -86.5474 17 -86.3283 18 -86.7333 19 -85.8519 20 -86.5378
21 -85.9146 22 -86.9420 23 -86.6261 24 -86.8109 25 -86.2396
26 -73.0208 27 -72.9418 28 -72.5858 29 -72.3265 30 -72.6305
31 -72.6859 32 -72.8871 33 -72.9932 34 -72.6002 35 -72.5299
36 -72.6331 37 -72.9505 38 -72.5689 39 -72.7149 40 -72.8471
41 -72.7909 42 -72.0788 43 -72.7246 44 -72.6516 45 -72.5691
46 -72.7879 47 -72.8773 48 -73.1747 49 -72.1604 50 -72.6066
51 -72.8510 52 -72.6603 53 -72.6750 54 -72.7866 55 -72.8675
56 -72.9901 57 -65.4953 58 -64.8541 59 -65.1041 60 -64.7817
61 -64.8394 62 -65.2536 63 -64.6440 64 -65.3370 65 -50.0689
66 -50.5379 67 -50.1758 68 -50.8310 69 -49.9719 70 -49.7967
71 -50.2752 72 -30.9979 73 -36.3254 74 -35.7323 75 -36.1269
76 -35.7255 77 -35.7480 78 -36.0806 79 -35.6095 80 -35.7681
81 -34.5602 82 -34.4414 83 -33.8108 84 -34.4710 85 -34.3053
86 -34.3563 87 -34.4530 88 -34.3305 89 -34.1887 90 -34.2983
91 -34.0664 92 -34.2121 93 -36.0218 94 -35.9913
E-fermi : 4.3408 XC(G=0): -9.0577 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2498 2.00000
2 -18.0013 2.00000
3 -17.9378 2.00000
4 -17.7427 2.00000
5 -17.6283 2.00000
6 -17.6107 2.00000
7 -17.4347 2.00000
8 -17.4084 2.00000
9 -17.2933 2.00000
10 -17.1836 2.00000
11 -17.1481 2.00000
12 -17.1443 2.00000
13 -17.0788 2.00000
14 -16.9556 2.00000
15 -16.8451 2.00000
16 -16.8021 2.00000
17 -16.7669 2.00000
18 -16.6953 2.00000
19 -16.6499 2.00000
20 -16.5858 2.00000
21 -16.5522 2.00000
22 -16.5160 2.00000
23 -16.4465 2.00000
24 -16.3911 2.00000
25 -16.3725 2.00000
26 -16.3304 2.00000
27 -16.3018 2.00000
28 -16.2188 2.00000
29 -16.1745 2.00000
30 -16.1135 2.00000
31 -15.8102 2.00000
32 -14.0754 2.00000
33 -13.5749 2.00000
34 -13.4675 2.00000
35 -13.3542 2.00000
36 -13.0542 2.00000
37 -12.9017 2.00000
38 -12.8563 2.00000
39 -12.6014 2.00000
40 -11.3338 2.00000
41 -10.0149 2.00000
42 -9.9381 2.00000
43 -9.4974 2.00000
44 -9.4509 2.00000
45 -9.2120 2.00000
46 -8.5500 2.00000
47 -7.7000 2.00000
48 -7.4385 2.00000
49 -7.0206 2.00000
50 -6.8783 2.00000
51 -6.7537 2.00000
52 -6.7254 2.00000
53 -6.6140 2.00000
54 -6.4774 2.00000
55 -6.3911 2.00000
56 -6.2715 2.00000
57 -6.1758 2.00000
58 -5.9188 2.00000
59 -5.7895 2.00000
60 -5.6898 2.00000
61 -5.5341 2.00000
62 -5.4797 2.00000
63 -5.3306 2.00000
64 -5.1619 2.00000
65 -4.9508 2.00000
66 -4.8843 2.00000
67 -4.8417 2.00000
68 -4.8017 2.00000
69 -4.6978 2.00000
70 -4.6301 2.00000
71 -4.5699 2.00000
72 -4.5104 2.00000
73 -4.4349 2.00000
74 -4.3302 2.00000
75 -4.2110 2.00000
76 -4.1837 2.00000
77 -4.1115 2.00000
78 -4.0624 2.00000
79 -3.9858 2.00000
80 -3.9095 2.00000
81 -3.7857 2.00000
82 -3.7629 2.00000
83 -3.7335 2.00000
84 -3.6057 2.00000
85 -3.5478 2.00000
86 -3.5278 2.00000
87 -3.4768 2.00000
88 -3.4093 2.00000
89 -3.3785 2.00000
90 -3.3459 2.00000
91 -3.2722 2.00000
92 -3.1704 2.00000
93 -3.1295 2.00000
94 -3.0688 2.00000
95 -2.9356 2.00000
96 -2.8818 2.00000
97 -2.8068 2.00000
98 -2.7580 2.00000
99 -2.7116 2.00000
100 -2.6248 2.00000
101 -2.6110 2.00000
102 -2.5222 2.00000
103 -2.4722 2.00000
104 -2.4541 2.00000
105 -2.3473 2.00000
106 -2.2482 2.00000
107 -2.2308 2.00000
108 -2.1552 2.00000
109 -2.0664 2.00000
110 -2.0247 2.00000
111 -1.9941 2.00000
112 -1.9139 2.00000
113 -1.8431 2.00000
114 -1.8198 2.00000
115 -1.7169 2.00000
116 -1.6518 2.00000
117 -1.5998 2.00000
118 -1.5888 2.00000
119 -1.5137 2.00000
120 -1.4740 2.00000
121 -1.4352 2.00000
122 -1.4068 2.00000
123 -1.3500 2.00000
124 -1.3230 2.00000
125 -1.2387 2.00000
126 -1.2168 2.00000
127 -1.1619 2.00000
128 -1.1423 2.00000
129 -1.1133 2.00000
130 -1.0601 2.00000
131 -0.9445 2.00000
132 -0.9227 2.00000
133 -0.9113 2.00000
134 -0.8485 2.00000
135 -0.8367 2.00000
136 -0.7673 2.00000
137 -0.7620 2.00000
138 -0.6926 2.00000
139 -0.6789 2.00000
140 -0.6040 2.00000
141 -0.5628 2.00000
142 -0.5245 2.00000
143 -0.5036 2.00000
144 -0.4669 2.00000
145 -0.4077 2.00000
146 -0.3927 2.00000
147 -0.3733 2.00000
148 -0.3274 2.00000
149 -0.3128 2.00000
150 -0.2804 2.00000
151 -0.2461 2.00000
152 -0.2232 2.00000
153 -0.1557 2.00000
154 -0.1323 2.00000
155 -0.0410 2.00000
156 -0.0010 2.00000
157 0.0220 2.00000
158 0.0841 2.00000
159 0.1276 2.00000
160 0.1439 2.00000
161 0.2112 2.00000
162 0.2430 2.00000
163 0.2873 2.00000
164 0.3432 2.00000
165 0.3579 2.00000
166 0.4244 2.00000
167 0.4789 2.00000
168 0.4972 2.00000
169 0.5592 2.00000
170 0.6093 2.00000
171 0.6409 2.00000
172 0.6775 2.00000
173 0.7429 2.00000
174 0.7999 2.00000
175 0.9270 2.00000
176 0.9740 2.00000
177 1.0228 2.00000
178 1.1250 2.00000
179 1.2762 2.00000
180 1.4396 2.00000
181 1.5177 2.00000
182 1.6147 2.00000
183 1.6908 2.00000
184 1.7121 2.00000
185 1.9289 2.00000
186 2.0650 2.00000
187 2.4047 2.00000
188 2.9010 2.00000
189 3.6795 2.00003
190 4.3436 0.97689
191 5.3142 -0.00000
192 6.0322 -0.00000
193 6.2601 -0.00000
194 6.5863 -0.00000
195 7.0465 -0.00000
196 7.2539 -0.00000
197 7.3191 -0.00000
198 7.4546 -0.00000
199 7.5011 -0.00000
200 7.6512 -0.00000
201 7.8422 -0.00000
202 8.0097 -0.00000
203 8.0705 -0.00000
204 8.1995 -0.00000
205 8.2348 -0.00000
206 8.3145 -0.00000
207 8.3446 -0.00000
208 8.4174 -0.00000
209 8.5022 -0.00000
210 8.6435 -0.00000
211 8.6567 -0.00000
212 8.7272 -0.00000
213 8.7601 -0.00000
214 8.8064 -0.00000
215 8.9427 -0.00000
216 8.9483 -0.00000
217 9.0585 -0.00000
218 9.1618 -0.00000
219 9.2109 -0.00000
220 9.2550 -0.00000
221 9.2732 -0.00000
222 9.3244 -0.00000
223 9.4056 -0.00000
224 9.4768 -0.00000
225 9.5004 -0.00000
226 9.5587 -0.00000
227 9.6409 -0.00000
228 9.7167 0.00000
229 9.7541 0.00000
230 9.8018 0.00000
231 9.8619 0.00000
232 9.9449 0.00000
233 10.0291 0.00000
234 10.0570 0.00000
235 10.1112 0.00000
236 10.1518 0.00000
237 10.2800 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2414 2.00000
2 -18.0052 2.00000
3 -17.9300 2.00000
4 -17.7377 2.00000
5 -17.6832 2.00000
6 -17.6256 2.00000
7 -17.4143 2.00000
8 -17.3778 2.00000
9 -17.2646 2.00000
10 -17.2375 2.00000
11 -17.1446 2.00000
12 -17.1301 2.00000
13 -17.0476 2.00000
14 -16.9334 2.00000
15 -16.8899 2.00000
16 -16.7888 2.00000
17 -16.7498 2.00000
18 -16.6847 2.00000
19 -16.6688 2.00000
20 -16.5843 2.00000
21 -16.5582 2.00000
22 -16.5467 2.00000
23 -16.4408 2.00000
24 -16.4014 2.00000
25 -16.3833 2.00000
26 -16.3102 2.00000
27 -16.2856 2.00000
28 -16.2172 2.00000
29 -16.1788 2.00000
30 -16.1146 2.00000
31 -15.8111 2.00000
32 -14.0747 2.00000
33 -13.5744 2.00000
34 -13.4657 2.00000
35 -13.3548 2.00000
36 -13.0587 2.00000
37 -12.9023 2.00000
38 -12.8557 2.00000
39 -12.6009 2.00000
40 -11.3334 2.00000
41 -10.0149 2.00000
42 -9.9399 2.00000
43 -9.4970 2.00000
44 -9.4572 2.00000
45 -9.2089 2.00000
46 -8.5394 2.00000
47 -7.4838 2.00000
48 -7.4036 2.00000
49 -7.2634 2.00000
50 -7.0241 2.00000
51 -6.8416 2.00000
52 -6.7291 2.00000
53 -6.4924 2.00000
54 -6.4680 2.00000
55 -6.3377 2.00000
56 -6.2925 2.00000
57 -6.1116 2.00000
58 -5.9446 2.00000
59 -5.9167 2.00000
60 -5.7137 2.00000
61 -5.5277 2.00000
62 -5.3650 2.00000
63 -5.2802 2.00000
64 -5.0927 2.00000
65 -5.0066 2.00000
66 -4.9286 2.00000
67 -4.8139 2.00000
68 -4.7680 2.00000
69 -4.7219 2.00000
70 -4.6151 2.00000
71 -4.5621 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 0.013 -0.001 0.018 0.025 -0.003
26.233 36.608 0.013 0.018 -0.002 0.025 0.035 -0.004
0.009 0.013 4.234 -0.002 -0.000 7.892 -0.003 -0.001
0.013 0.018 -0.002 4.227 0.002 -0.003 7.879 0.003
-0.001 -0.002 -0.000 0.002 4.232 -0.001 0.003 7.890
0.018 0.025 7.892 -0.003 -0.001 14.722 -0.006 -0.002
0.025 0.035 -0.003 7.879 0.003 -0.006 14.699 0.006
-0.003 -0.004 -0.001 0.003 7.890 -0.002 0.006 14.718
total augmentation occupancy for first ion, spin component: 1
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2.582 -1.855 1.148 4.321 -0.404 -0.375 -1.163 0.071
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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 -3931.46675 -4377.73172 -3573.21788 230.63251 -153.88546 38.16423
Hartree 2705.71901 2440.65532 2971.21349 -122.82591 -78.51581 32.23148
E(xc) -1640.97336 -1641.00560 -1641.45566 0.45486 -0.26291 -0.00320
Local -4008.99904 -3297.79411 -4631.05314 -72.70521 229.60063 -66.81631
n-local -99.59548 -108.60877 -99.80760 15.97434 -3.28016 -1.52337
augment 89.48441 91.15340 87.58328 -3.61227 -0.40309 -0.22381
Kinetic 6401.65554 6425.91779 6408.11067 -63.77083 11.54512 -3.82461
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.7979973 9.9639650 -1.2491793 -15.8525128 4.7983301 -1.9955933
in kB -10.3850943 15.2216472 -1.9083334 -24.2174032 7.3302633 -3.0486074
external PRESSURE = 0.9760732 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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-.280E+02 -.227E+02 -.839E+01 0.323E+02 0.259E+02 0.972E+01 -.430E+01 -.322E+01 -.132E+01 0.498E-03 -.255E-03 -.822E-03
-.352E+02 0.168E+02 0.657E+01 0.402E+02 -.184E+02 -.659E+01 -.504E+01 0.153E+01 -.231E-01 -.163E-03 -.732E-03 0.325E-04
0.500E+02 0.371E+01 -.275E+02 -.546E+02 -.500E+01 0.302E+02 0.460E+01 0.129E+01 -.271E+01 -.190E-03 0.279E-03 -.921E-03
0.113E+02 0.320E+02 -.182E+02 -.131E+02 -.364E+02 0.211E+02 0.177E+01 0.437E+01 -.292E+01 0.358E-03 -.107E-03 0.121E-03
-.246E+00 -.449E+02 0.182E+02 -.180E+01 0.499E+02 -.200E+02 0.205E+01 -.497E+01 0.177E+01 0.318E-03 -.410E-03 0.119E-02
0.263E+02 0.327E+02 0.295E+02 -.290E+02 -.359E+02 -.330E+02 0.253E+01 0.316E+01 0.355E+01 0.344E-04 0.801E-03 -.483E-03
0.166E+02 -.218E+02 -.369E+02 -.170E+02 0.221E+02 0.419E+02 0.612E+00 -.325E+00 -.472E+01 0.872E-03 0.300E-03 -.233E-03
-.271E+02 -.745E+01 0.287E+02 0.314E+02 0.727E+01 -.315E+02 -.412E+01 0.238E+00 0.274E+01 0.968E-04 0.574E-03 0.190E-02
-----------------------------------------------------------------------------------------------
0.740E+02 -.994E+02 -.190E+02 -.192E-12 0.400E-13 0.256E-12 -.741E+02 0.993E+02 0.191E+02 0.303E-01 -.466E-02 0.148E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.20269 6.57232 8.55013 0.108745 -0.027053 0.044824
7.94265 5.43470 8.19202 -0.037522 0.151768 -0.067425
3.70771 4.70540 0.28593 -0.149062 -0.023981 -0.067869
2.12927 8.25262 2.71719 0.054942 0.013088 -0.081744
6.96337 8.42662 0.29003 0.015637 -0.108314 0.133143
6.19193 5.65353 6.74740 -0.048741 0.008571 -0.249824
2.22259 1.27372 5.04564 -0.177293 0.356250 -0.225191
5.28511 4.43304 2.95635 0.191454 -0.074820 -0.099172
5.45928 1.07121 9.44360 -0.033654 0.008949 0.015454
0.29314 4.93880 5.45415 0.248213 -0.120426 0.032550
4.37457 0.01681 6.93641 0.135762 -0.145849 0.135258
2.20732 2.50609 9.83701 -0.017935 -0.040005 -0.020787
10.10678 1.15170 8.90949 -0.120893 0.103557 -0.014564
8.59122 8.90599 4.22576 -0.011395 0.216366 0.111960
6.10044 1.65191 2.11897 -0.051493 -0.132747 0.032643
9.93195 7.07762 0.74104 0.004096 -0.033182 -0.014750
8.82657 3.46447 7.30830 -0.061589 -0.237272 -0.104875
6.12205 2.43483 6.95149 0.005940 0.072239 -0.034189
1.44959 2.09907 2.38748 0.127613 0.048936 -0.094300
5.83013 8.26256 5.38456 -0.083356 0.062979 -0.105758
0.30660 9.54346 6.50045 -0.083345 -0.289409 -0.029048
5.02831 8.90534 2.55985 -0.011757 0.087362 0.092506
0.26971 6.95468 7.82045 -0.132787 -0.041752 -0.134247
8.22542 5.93149 3.28088 0.050364 0.055330 -0.054197
9.30395 1.29940 1.81492 -0.083496 0.053611 0.058468
6.25127 7.47326 9.33045 0.043144 0.062042 0.042284
4.95258 4.70134 1.34482 -0.084831 0.025449 0.220413
2.03972 0.92213 3.43645 0.044139 0.075398 0.200199
2.38038 1.66554 1.06980 -0.150351 0.032853 0.135402
3.59115 3.34417 9.46480 0.062995 -0.060640 0.086291
6.06429 8.07827 1.62319 0.075985 0.005034 -0.125469
6.31752 6.72809 5.52891 -0.013127 -0.141037 0.031623
4.21663 0.39268 8.54175 -0.064463 -0.019634 -0.085837
5.16533 1.67166 0.76547 -0.090067 -0.012613 -0.128504
8.15837 7.54710 3.45855 -0.029858 -0.151429 -0.125271
6.04127 2.34586 8.58187 0.019566 0.001850 0.045728
5.46249 1.09261 6.35818 -0.006455 0.121402 -0.005500
0.50576 6.67587 9.43589 0.051502 -0.023933 0.151999
1.56337 1.46734 8.75010 -0.023813 -0.005522 -0.020729
1.62411 4.79327 4.50576 -0.096315 0.014585 0.015031
3.87648 4.71780 3.78618 -0.132599 -0.082341 0.116078
8.79872 6.87135 7.67943 0.020857 0.080181 0.021776
1.03760 7.83583 1.52294 0.010390 -0.023585 0.067194
7.71071 2.45903 6.54040 0.156157 0.028629 0.107383
9.36116 2.58191 8.59794 -0.016490 0.007801 -0.007084
6.69097 5.27632 3.23914 -0.023563 -0.039108 -0.014376
4.86427 8.25861 4.05811 0.049900 0.083537 -0.038305
4.96109 8.62223 6.78000 -0.138597 0.202705 0.023010
9.82955 8.61165 5.27574 0.069618 0.071179 0.032484
3.51794 8.83087 1.91951 -0.082337 -0.084847 -0.003865
5.77397 0.19238 2.78448 -0.041193 -0.049207 -0.063577
0.82070 5.81038 6.75292 -0.073194 0.055059 0.067207
10.01620 3.50966 6.14307 0.003700 0.109925 -0.021949
9.15309 5.39555 4.55737 0.199868 -0.026630 0.137770
2.87642 2.80138 5.04687 0.007027 0.181740 -0.233112
9.76264 0.72366 0.31339 0.050483 -0.036635 -0.010565
3.84732 6.11433 9.44792 0.097221 -0.019689 0.161063
8.66117 8.20549 0.48706 -0.177923 -0.046846 0.025674
3.19509 0.05453 5.72945 0.048776 -0.113386 0.111389
1.23819 8.34216 7.35909 0.072508 0.131921 -0.080930
5.60569 2.78252 3.28251 -0.050047 0.014373 -0.066708
7.73855 2.03015 1.63770 0.124893 -0.055749 -0.042611
0.79512 0.93735 5.90202 0.120613 -0.106049 -0.023503
2.12281 4.68895 0.94530 -0.097637 0.164102 0.231739
6.81725 10.03634 9.58339 -0.027383 -0.032192 0.041646
5.33112 4.00702 6.35411 0.028266 0.098983 -0.003221
9.31392 0.11943 3.21917 0.023342 -0.023644 -0.031314
1.15640 3.96392 0.09906 -0.101017 0.083422 -0.007138
9.33490 10.03871 7.84597 0.028420 0.027653 0.002453
7.18399 9.45925 5.25912 0.137706 -0.055938 -0.069224
9.24341 5.61954 1.73507 0.064859 -0.045285 -0.085890
2.80070 4.06439 4.40842 0.082681 -0.074609 0.251245
2.94016 6.34222 9.03021 -0.076433 -0.025663 -0.009116
9.08952 9.13487 0.37453 0.034941 0.080921 -0.066731
3.14950 9.35000 5.18469 0.026622 -0.115930 -0.072595
2.01538 7.96981 6.79943 -0.069749 0.015908 0.044635
4.95370 2.39507 3.96619 -0.117471 0.005745 0.078540
7.70836 2.69469 0.85343 0.004145 0.004538 -0.010225
0.08149 1.66035 5.96447 -0.078759 0.135960 -0.051608
1.77705 5.50264 1.46168 0.072804 -0.242348 -0.044694
6.99466 9.68612 8.55736 0.001158 -0.000529 -0.032912
9.37309 0.87153 4.04310 -0.044446 -0.057736 -0.108922
0.81541 4.52521 9.37994 0.008538 0.005480 0.034123
8.45783 0.41266 7.47284 -0.051851 0.049764 -0.060569
7.56897 9.61065 6.27271 -0.048587 -0.026156 -0.043080
-0.07900 5.03704 2.14753 0.048994 -0.107116 -0.095540
7.66615 0.51285 9.84123 0.021815 0.020267 0.006517
0.20890 9.94722 3.20039 -0.021250 -0.084233 -0.046614
0.25284 3.69329 0.66078 0.023357 -0.002827 0.000037
8.99958 9.17739 8.42885 0.015806 -0.036915 -0.022338
6.79485 0.25338 4.90816 0.001644 -0.011472 -0.039845
8.72650 4.96773 1.01287 -0.102380 0.035391 0.007077
5.39100 4.13811 7.47981 0.179082 -0.022863 0.230762
6.34820 3.99090 5.86545 0.160216 0.066341 0.011834
-----------------------------------------------------------------------------------
total drift: -0.000998 -0.041616 0.046395
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -627.3567262235 eV
energy without entropy= -627.3011044334 energy(sigma->0) = -627.33818563
d Force = 0.2058153E-01[ 0.385E-02, 0.373E-01] d Energy = 0.2073983E-01-0.158E-03
d Force = 0.9909464E+00[ 0.995E+00, 0.987E+00] d Ewald = 0.9910365E+00-0.901E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.1188355E-01 (-0.1539242E+01)
number of electron 378.9999976 magnetization
augmentation part 18.6987191 magnetization
free energy = -0.627368618625E+03 energy without entropy= -0.627312989985E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 2) ---------------------------------------
eigenvalue-minimisations : 4299
total energy-change (2. order) :-0.3100791E-01 (-0.3495756E-01)
number of electron 378.9999976 magnetization
augmentation part 18.7024236 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8493
0.8493
free energy = -0.627399626540E+03 energy without entropy= -0.627343996020E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 3) ---------------------------------------
eigenvalue-minimisations : 4524
total energy-change (2. order) : 0.1923545E-02 (-0.5917156E-03)
number of electron 378.9999976 magnetization
augmentation part 18.7008060 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3990
1.0293 1.7688
free energy = -0.627397702995E+03 energy without entropy= -0.627342072805E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 4) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) : 0.8473594E-03 (-0.5178492E-03)
number of electron 378.9999976 magnetization
augmentation part 18.6995742 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2732
2.0427 0.9323 0.8448
free energy = -0.627396855635E+03 energy without entropy= -0.627341225889E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 5) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) :-0.5636817E-04 (-0.1247153E-03)
number of electron 378.9999976 magnetization
augmentation part 18.6999789 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2693
2.2929 0.8592 0.9626 0.9626
free energy = -0.627396912003E+03 energy without entropy= -0.627341282450E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 6) ---------------------------------------
eigenvalue-minimisations : 4398
total energy-change (2. order) : 0.6421622E-05 (-0.4127876E-04)
number of electron 378.9999976 magnetization
augmentation part 18.6998317 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2495
2.2573 1.0195 1.0195 0.9756 0.9756
free energy = -0.627396905582E+03 energy without entropy= -0.627341276109E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 7) ---------------------------------------
eigenvalue-minimisations : 3777
total energy-change (2. order) : 0.5656788E-05 (-0.4583149E-05)
number of electron 378.9999976 magnetization
augmentation part 18.6998317 magnetization
free energy = -0.627396899925E+03 energy without entropy= -0.627341270183E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7089 0.6991 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.6392 2 -84.8448 3 -86.6866 4 -86.0674 5 -86.4077
6 -85.9765 7 -86.4493 8 -87.0509 9 -86.5596 10 -87.0627
11 -87.0029 12 -86.2808 13 -86.5542 14 -85.8546 15 -86.5911
16 -86.5322 17 -86.3433 18 -86.7467 19 -85.8370 20 -86.5673
21 -85.9073 22 -86.9615 23 -86.6514 24 -86.7940 25 -86.2306
26 -73.0040 27 -72.9390 28 -72.5933 29 -72.3244 30 -72.6495
31 -72.6990 32 -72.9028 33 -72.9870 34 -72.6045 35 -72.5295
36 -72.6510 37 -72.9565 38 -72.5676 39 -72.7260 40 -72.8262
41 -72.7623 42 -72.1104 43 -72.7173 44 -72.6944 45 -72.5941
46 -72.7745 47 -72.9063 48 -73.1732 49 -72.1788 50 -72.6057
51 -72.8742 52 -72.6685 53 -72.6837 54 -72.7661 55 -72.8752
56 -72.9720 57 -65.4875 58 -64.8485 59 -65.0679 60 -64.7852
61 -64.8388 62 -65.2561 63 -64.6351 64 -65.3331 65 -50.0657
66 -50.5398 67 -50.1797 68 -50.8283 69 -49.9716 70 -49.8242
71 -50.2680 72 -30.9792 73 -36.2889 74 -35.7015 75 -36.0847
76 -35.7344 77 -35.7259 78 -36.0972 79 -35.5769 80 -35.8178
81 -34.5513 82 -34.4477 83 -33.8226 84 -34.4698 85 -34.3361
86 -34.3617 87 -34.4487 88 -34.3297 89 -34.1958 90 -34.2988
91 -34.0845 92 -34.2210 93 -35.9892 94 -35.9670
E-fermi : 4.3555 XC(G=0): -9.0570 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2639 2.00000
2 -17.9951 2.00000
3 -17.9579 2.00000
4 -17.7519 2.00000
5 -17.6366 2.00000
6 -17.6219 2.00000
7 -17.4349 2.00000
8 -17.4071 2.00000
9 -17.3096 2.00000
10 -17.1867 2.00000
11 -17.1513 2.00000
12 -17.1476 2.00000
13 -17.0908 2.00000
14 -16.9675 2.00000
15 -16.8509 2.00000
16 -16.8073 2.00000
17 -16.7692 2.00000
18 -16.7066 2.00000
19 -16.6605 2.00000
20 -16.6001 2.00000
21 -16.5501 2.00000
22 -16.5212 2.00000
23 -16.4508 2.00000
24 -16.3983 2.00000
25 -16.3793 2.00000
26 -16.3500 2.00000
27 -16.3090 2.00000
28 -16.2268 2.00000
29 -16.1766 2.00000
30 -16.1226 2.00000
31 -15.8385 2.00000
32 -14.0718 2.00000
33 -13.5351 2.00000
34 -13.4535 2.00000
35 -13.3575 2.00000
36 -13.0441 2.00000
37 -12.8957 2.00000
38 -12.8539 2.00000
39 -12.5779 2.00000
40 -11.3289 2.00000
41 -10.0110 2.00000
42 -9.9494 2.00000
43 -9.5050 2.00000
44 -9.4558 2.00000
45 -9.2239 2.00000
46 -8.5559 2.00000
47 -7.6896 2.00000
48 -7.4414 2.00000
49 -7.0201 2.00000
50 -6.8805 2.00000
51 -6.7614 2.00000
52 -6.7241 2.00000
53 -6.6105 2.00000
54 -6.4789 2.00000
55 -6.3957 2.00000
56 -6.2703 2.00000
57 -6.1841 2.00000
58 -5.9244 2.00000
59 -5.7972 2.00000
60 -5.6868 2.00000
61 -5.5368 2.00000
62 -5.4801 2.00000
63 -5.3328 2.00000
64 -5.1655 2.00000
65 -4.9520 2.00000
66 -4.8860 2.00000
67 -4.8476 2.00000
68 -4.8060 2.00000
69 -4.7038 2.00000
70 -4.6321 2.00000
71 -4.5635 2.00000
72 -4.5147 2.00000
73 -4.4283 2.00000
74 -4.3167 2.00000
75 -4.2164 2.00000
76 -4.1806 2.00000
77 -4.1082 2.00000
78 -4.0640 2.00000
79 -3.9846 2.00000
80 -3.9023 2.00000
81 -3.7872 2.00000
82 -3.7661 2.00000
83 -3.7303 2.00000
84 -3.6129 2.00000
85 -3.5548 2.00000
86 -3.5283 2.00000
87 -3.4804 2.00000
88 -3.4119 2.00000
89 -3.3799 2.00000
90 -3.3510 2.00000
91 -3.2772 2.00000
92 -3.1683 2.00000
93 -3.1297 2.00000
94 -3.0736 2.00000
95 -2.9353 2.00000
96 -2.8874 2.00000
97 -2.8140 2.00000
98 -2.7621 2.00000
99 -2.7145 2.00000
100 -2.6320 2.00000
101 -2.6120 2.00000
102 -2.5231 2.00000
103 -2.4784 2.00000
104 -2.4538 2.00000
105 -2.3545 2.00000
106 -2.2482 2.00000
107 -2.2317 2.00000
108 -2.1552 2.00000
109 -2.0715 2.00000
110 -2.0282 2.00000
111 -1.9978 2.00000
112 -1.9142 2.00000
113 -1.8487 2.00000
114 -1.8247 2.00000
115 -1.7299 2.00000
116 -1.6554 2.00000
117 -1.6036 2.00000
118 -1.6004 2.00000
119 -1.5161 2.00000
120 -1.4774 2.00000
121 -1.4379 2.00000
122 -1.4088 2.00000
123 -1.3551 2.00000
124 -1.3264 2.00000
125 -1.2419 2.00000
126 -1.2230 2.00000
127 -1.1687 2.00000
128 -1.1493 2.00000
129 -1.1183 2.00000
130 -1.0647 2.00000
131 -0.9468 2.00000
132 -0.9261 2.00000
133 -0.9199 2.00000
134 -0.8513 2.00000
135 -0.8397 2.00000
136 -0.7692 2.00000
137 -0.7656 2.00000
138 -0.6970 2.00000
139 -0.6767 2.00000
140 -0.6046 2.00000
141 -0.5621 2.00000
142 -0.5264 2.00000
143 -0.5077 2.00000
144 -0.4770 2.00000
145 -0.4086 2.00000
146 -0.3948 2.00000
147 -0.3728 2.00000
148 -0.3304 2.00000
149 -0.3140 2.00000
150 -0.2850 2.00000
151 -0.2515 2.00000
152 -0.2293 2.00000
153 -0.1581 2.00000
154 -0.1346 2.00000
155 -0.0486 2.00000
156 -0.0045 2.00000
157 0.0150 2.00000
158 0.0784 2.00000
159 0.1314 2.00000
160 0.1379 2.00000
161 0.2008 2.00000
162 0.2401 2.00000
163 0.2798 2.00000
164 0.3405 2.00000
165 0.3473 2.00000
166 0.4151 2.00000
167 0.4825 2.00000
168 0.4929 2.00000
169 0.5555 2.00000
170 0.5996 2.00000
171 0.6368 2.00000
172 0.6707 2.00000
173 0.7304 2.00000
174 0.7922 2.00000
175 0.9266 2.00000
176 0.9719 2.00000
177 1.0222 2.00000
178 1.1332 2.00000
179 1.2895 2.00000
180 1.4338 2.00000
181 1.5187 2.00000
182 1.6110 2.00000
183 1.6893 2.00000
184 1.7048 2.00000
185 1.9381 2.00000
186 2.0692 2.00000
187 2.4146 2.00000
188 2.9058 2.00000
189 3.6770 2.00002
190 4.3579 0.98005
191 5.3255 -0.00000
192 6.0400 -0.00000
193 6.2744 -0.00000
194 6.5884 -0.00000
195 7.0623 -0.00000
196 7.2720 -0.00000
197 7.3304 -0.00000
198 7.4599 -0.00000
199 7.5166 -0.00000
200 7.6742 -0.00000
201 7.8571 -0.00000
202 8.0096 -0.00000
203 8.0842 -0.00000
204 8.2038 -0.00000
205 8.2396 -0.00000
206 8.3270 -0.00000
207 8.3435 -0.00000
208 8.4233 -0.00000
209 8.5065 -0.00000
210 8.6450 -0.00000
211 8.6513 -0.00000
212 8.7342 -0.00000
213 8.7585 -0.00000
214 8.8125 -0.00000
215 8.9375 -0.00000
216 8.9458 -0.00000
217 9.0613 -0.00000
218 9.1596 -0.00000
219 9.2216 -0.00000
220 9.2569 -0.00000
221 9.2759 -0.00000
222 9.3312 -0.00000
223 9.4029 -0.00000
224 9.4739 -0.00000
225 9.4970 -0.00000
226 9.5638 -0.00000
227 9.6478 -0.00000
228 9.7208 0.00000
229 9.7507 0.00000
230 9.7952 0.00000
231 9.8591 0.00000
232 9.9456 0.00000
233 10.0402 0.00000
234 10.0599 0.00000
235 10.1203 0.00000
236 10.1522 0.00000
237 10.2801 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2558 2.00000
2 -18.0025 2.00000
3 -17.9476 2.00000
4 -17.7460 2.00000
5 -17.6935 2.00000
6 -17.6292 2.00000
7 -17.4137 2.00000
8 -17.3822 2.00000
9 -17.2814 2.00000
10 -17.2429 2.00000
11 -17.1459 2.00000
12 -17.1433 2.00000
13 -17.0492 2.00000
14 -16.9445 2.00000
15 -16.8969 2.00000
16 -16.7937 2.00000
17 -16.7544 2.00000
18 -16.6983 2.00000
19 -16.6805 2.00000
20 -16.5988 2.00000
21 -16.5624 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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26.229 36.603 0.013 0.019 -0.002 0.024 0.036 -0.003
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0.013 0.019 -0.002 4.226 0.002 -0.003 7.879 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 -3932.13343 -4369.76122 -3578.71974 235.72080 -145.64015 36.15996
Hartree 2707.22499 2445.03984 2966.13489 -119.18867 -75.00641 31.14462
E(xc) -1641.07316 -1641.10242 -1641.59093 0.45770 -0.26475 -0.00094
Local -4010.37852 -3309.86478 -4620.38601 -81.18596 218.16956 -63.76774
n-local -99.70576 -108.51328 -99.46638 15.99135 -3.00971 -1.59864
augment 89.51971 91.17029 87.60074 -3.62494 -0.44000 -0.21251
Kinetic 6402.27232 6426.24061 6408.67776 -64.02055 11.03547 -3.75160
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.8961916 10.5867204 -0.3720083 -15.8502668 4.8440251 -2.0268596
in kB -10.5351028 16.1730118 -0.5683058 -24.2139719 7.4000703 -3.0963719
external PRESSURE = 1.6898677 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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0.400E+02 -.325E+02 0.959E+01 -.449E+02 0.377E+02 -.926E+01 0.485E+01 -.518E+01 -.393E+00 -.863E-03 0.125E-03 0.541E-03
0.157E+02 -.515E+02 -.423E+02 -.180E+02 0.571E+02 0.461E+02 0.237E+01 -.563E+01 -.380E+01 -.566E-04 -.419E-03 -.473E-03
-.864E+01 0.181E+02 0.407E+02 0.954E+01 -.198E+02 -.457E+02 -.900E+00 0.172E+01 0.498E+01 0.153E-03 0.357E-03 -.397E-03
0.589E+01 -.420E+02 -.230E+02 -.559E+01 0.454E+02 0.267E+02 -.338E+00 -.340E+01 -.376E+01 -.103E-02 -.356E-04 0.702E-03
0.165E+02 -.204E+02 0.377E+02 -.183E+02 0.233E+02 -.422E+02 0.181E+01 -.286E+01 0.447E+01 -.458E-03 -.715E-03 -.412E-03
0.327E+02 -.109E+02 0.165E+02 -.371E+02 0.136E+02 -.184E+02 0.438E+01 -.269E+01 0.187E+01 -.297E-03 0.602E-03 -.431E-03
-.160E+02 -.552E+01 -.378E+02 0.179E+02 0.627E+01 0.428E+02 -.191E+01 -.779E+00 -.499E+01 0.160E-03 0.501E-03 0.378E-04
-.266E+02 0.289E+02 -.171E+02 0.307E+02 -.319E+02 0.191E+02 -.405E+01 0.290E+01 -.207E+01 -.561E-03 -.108E-03 -.458E-03
-.279E+02 -.227E+02 -.835E+01 0.322E+02 0.260E+02 0.967E+01 -.430E+01 -.322E+01 -.132E+01 -.125E-03 0.417E-03 -.172E-03
-.354E+02 0.167E+02 0.667E+01 0.404E+02 -.183E+02 -.670E+01 -.504E+01 0.153E+01 -.153E-01 -.737E-03 0.629E-04 0.148E-03
0.500E+02 0.393E+01 -.275E+02 -.546E+02 -.525E+01 0.302E+02 0.461E+01 0.132E+01 -.271E+01 -.407E-03 -.337E-03 -.639E-03
0.113E+02 0.320E+02 -.183E+02 -.130E+02 -.364E+02 0.212E+02 0.176E+01 0.436E+01 -.292E+01 -.479E-03 0.311E-03 -.364E-03
-.358E+00 -.450E+02 0.182E+02 -.166E+01 0.499E+02 -.200E+02 0.201E+01 -.497E+01 0.178E+01 0.226E-03 0.387E-03 0.338E-04
0.265E+02 0.327E+02 0.296E+02 -.292E+02 -.359E+02 -.332E+02 0.256E+01 0.316E+01 0.355E+01 -.531E-03 -.152E-04 -.434E-03
0.162E+02 -.216E+02 -.371E+02 -.166E+02 0.218E+02 0.420E+02 0.570E+00 -.317E+00 -.469E+01 0.629E-03 -.620E-04 -.242E-03
-.272E+02 -.729E+01 0.286E+02 0.315E+02 0.711E+01 -.314E+02 -.413E+01 0.246E+00 0.271E+01 0.182E-03 0.488E-04 0.898E-03
-----------------------------------------------------------------------------------------------
0.729E+02 -.994E+02 -.202E+02 0.199E-12 0.282E-12 -.217E-12 -.729E+02 0.994E+02 0.202E+02 0.157E-01 0.976E-02 0.308E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.20864 6.56608 8.55614 0.103700 -0.058274 0.046791
7.93758 5.43872 8.18183 -0.025982 0.080147 -0.045048
3.70548 4.70380 0.28904 -0.193992 0.022038 0.035638
2.12919 8.25203 2.71527 0.033809 0.001222 -0.058827
6.96347 8.42573 0.29403 0.027955 -0.076355 0.021164
6.18965 5.66077 6.74271 -0.093191 -0.065263 -0.140450
2.22057 1.27738 5.04306 -0.031173 0.333527 -0.051394
5.28881 4.43323 2.96027 0.156629 -0.080389 -0.016464
5.45945 1.07126 9.44345 -0.091518 -0.067226 -0.027545
0.29765 4.93901 5.45949 0.281402 -0.096439 -0.052352
4.37595 0.01526 6.93948 0.004691 -0.035156 0.021581
2.20488 2.50698 9.83453 -0.044829 -0.057761 0.098444
10.10587 1.15486 8.90374 -0.100459 -0.020028 0.076362
8.59041 8.90560 4.22796 0.016002 0.052054 -0.013119
6.09781 1.65089 2.11713 -0.027962 -0.107324 -0.044181
9.92967 7.07531 0.74089 -0.005904 -0.028868 0.023946
8.82361 3.45994 7.30622 0.047423 -0.061775 -0.059799
6.12337 2.43252 6.95243 -0.054799 0.186431 -0.069603
1.44745 2.10274 2.38677 0.035184 0.059939 -0.055582
5.82566 8.26527 5.38212 -0.051652 0.036136 -0.034986
0.30747 9.54217 6.49738 -0.048940 -0.144748 -0.029602
5.02866 8.90471 2.55923 -0.069959 0.055031 -0.038270
0.26488 6.95904 7.82105 0.004205 -0.025240 -0.067466
8.23155 5.93010 3.27826 0.032200 -0.087677 0.013527
9.30092 1.29569 1.81114 0.000948 0.022394 0.050121
6.25230 7.47643 9.33107 0.039174 0.059854 0.037488
4.94716 4.70163 1.35285 -0.092146 0.031185 0.165075
2.03804 0.92849 3.43854 0.044998 0.053839 0.103045
2.36953 1.66296 1.07014 -0.082694 0.056086 -0.013681
3.59064 3.34290 9.47022 0.068076 -0.063706 0.057658
6.06635 8.07460 1.62332 -0.015986 0.032200 0.005219
6.31439 6.72900 5.52652 -0.039785 0.049164 -0.102729
4.21274 0.39153 8.54169 0.005492 0.030388 -0.008218
5.16061 1.67206 0.76257 -0.050420 -0.006099 -0.045878
8.16059 7.54017 3.45980 -0.006165 0.104028 -0.039062
6.04050 2.34455 8.58123 0.036512 0.016115 0.072511
5.46513 1.09154 6.36053 -0.024439 0.071737 -0.022176
0.50417 6.67680 9.43942 0.045457 -0.007222 -0.037883
1.56152 1.47089 8.74581 0.006434 -0.004478 -0.021567
1.63418 4.80090 4.51567 -0.066377 -0.035043 0.046431
3.89043 4.72893 3.80663 -0.132709 -0.126630 0.075161
8.79522 6.87521 7.67819 0.035847 0.103895 0.023491
1.03596 7.82752 1.52579 0.016899 -0.000410 0.079579
7.71197 2.46004 6.54183 0.090833 -0.069631 0.041223
9.36014 2.58096 8.59617 -0.061853 0.102840 -0.014378
6.69794 5.27017 3.24116 -0.013677 -0.034906 -0.016931
4.86148 8.26202 4.05603 0.046365 0.054497 0.002523
4.95474 8.62537 6.77840 -0.007316 0.050598 -0.041508
9.83171 8.61198 5.27450 0.027221 0.039933 -0.004226
3.51666 8.82600 1.91557 0.011222 -0.061802 0.012252
5.77209 0.19215 2.78071 -0.041128 -0.092296 -0.049441
0.81981 5.81254 6.75760 -0.084927 0.075368 0.110523
10.01698 3.50983 6.14297 -0.016373 0.082439 0.025828
9.16447 5.39350 4.55436 0.132058 0.006906 0.082894
2.88580 2.80541 5.04675 -0.037768 0.039193 -0.175518
9.75711 0.72019 0.30672 0.067017 -0.006150 0.005180
3.85052 6.11255 9.45403 -0.009587 0.013315 0.085391
8.65913 8.20315 0.48658 -0.081163 0.045769 0.032085
3.19564 0.05501 5.73034 -0.016318 -0.019161 0.045053
1.24065 8.34760 7.35661 -0.017612 0.007883 0.021383
5.60143 2.77911 3.27949 -0.113484 0.025456 0.024498
7.73876 2.02807 1.63717 0.003465 -0.071060 -0.007514
0.79442 0.93953 5.90009 0.027079 -0.038557 -0.013151
2.11806 4.68930 0.95105 0.037607 -0.053140 0.038202
6.81659 10.03491 9.58469 -0.034530 -0.013367 0.026415
5.34035 4.01252 6.35828 0.047766 0.004134 0.059489
9.31195 0.11338 3.21583 0.030992 0.019093 -0.071854
1.15388 3.96593 0.09915 -0.037471 0.026208 0.017869
9.33692 10.04153 7.84192 -0.042518 -0.013769 -0.018505
7.18465 9.45916 5.25727 0.049697 -0.040650 -0.071279
9.23936 5.61578 1.72973 0.089985 -0.031763 -0.061380
2.81267 4.07151 4.42552 0.066609 0.030775 0.155685
2.94349 6.34268 9.02951 0.032868 -0.055138 0.045694
9.08960 9.13420 0.37028 -0.004072 -0.005942 -0.056667
3.14894 9.35317 5.17956 0.038248 -0.086497 -0.032903
2.01468 7.96927 6.79887 -0.028866 0.005666 0.015434
4.94678 2.38995 3.96286 -0.060481 0.045342 0.022056
7.70618 2.69252 0.85448 0.015539 0.038158 -0.044571
0.07841 1.66437 5.96032 0.000814 0.040477 -0.059118
1.77114 5.49245 1.47215 0.007596 -0.059982 0.059957
6.99528 9.68479 8.55812 -0.003693 -0.001200 -0.009524
9.37248 0.86903 4.03603 -0.039903 -0.055741 -0.090474
0.81340 4.52534 9.38028 -0.002854 0.046370 0.014312
8.45668 0.41283 7.46866 -0.015461 0.026476 -0.046907
7.56763 9.61202 6.27033 -0.037014 -0.029762 -0.011282
-0.08597 5.02991 2.14254 0.062614 -0.111413 -0.106192
7.66472 0.51244 9.84184 0.028974 0.023376 0.007028
0.20711 9.94172 3.19572 -0.019330 -0.086013 -0.045742
0.25222 3.68999 0.65942 -0.009477 -0.004486 0.007499
9.00329 9.17971 8.42610 0.010518 -0.018066 -0.022542
6.80062 0.25547 4.90417 -0.003423 -0.033200 -0.032916
8.71862 4.96633 1.00952 -0.112964 0.025822 -0.009322
5.40889 4.14487 7.48616 0.190772 -0.044306 0.188553
6.35964 3.99547 5.87290 0.145448 0.060606 0.009471
-----------------------------------------------------------------------------------
total drift: 0.020419 -0.062364 0.067961
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -627.3968999251 eV
energy without entropy= -627.3412701829 energy(sigma->0) = -627.37835668
d Force = 0.4011113E-01[ 0.276E-01, 0.526E-01] d Energy = 0.4017370E-01-0.626E-04
d Force =-0.1801809E+01[-0.179E+01,-0.182E+01] d Ewald =-0.1801892E+01 0.830E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.040174 1 .order -0.040111 -0.052595 -0.027627
(g-gl).g = 0.117E+00 g.g = 0.119E+00 gl.gl = 0.116E+00
g(Force) = 0.119E+00 g(Stress)= 0.000E+00 ortho = 0.731E-02
gamma = 1.00439
trial = 0.41563
opt step = 0.87551 (harmonic = 0.87551) maximal distance =0.04307515
next E = -627.412122 (d E = -0.05540)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) : 0.1914126E-01 (-0.1883992E+01)
number of electron 378.9999924 magnetization
augmentation part 18.7015948 magnetization
free energy = -0.627377764325E+03 energy without entropy= -0.627322130604E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 2) ---------------------------------------
eigenvalue-minimisations : 4317
total energy-change (2. order) :-0.3791651E-01 (-0.4277116E-01)
number of electron 378.9999924 magnetization
augmentation part 18.7061009 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8500
0.8500
free energy = -0.627415680837E+03 energy without entropy= -0.627360045764E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 3) ---------------------------------------
eigenvalue-minimisations : 4515
total energy-change (2. order) : 0.2377768E-02 (-0.7247120E-03)
number of electron 378.9999924 magnetization
augmentation part 18.7040673 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3995
1.0276 1.7715
free energy = -0.627413303069E+03 energy without entropy= -0.627357668325E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 4) ---------------------------------------
eigenvalue-minimisations : 4434
total energy-change (2. order) : 0.1036393E-02 (-0.6410745E-03)
number of electron 378.9999924 magnetization
augmentation part 18.7024712 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2721
2.0387 0.9279 0.8497
free energy = -0.627412266676E+03 energy without entropy= -0.627356632221E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 5) ---------------------------------------
eigenvalue-minimisations : 4389
total energy-change (2. order) :-0.6658151E-04 (-0.1531272E-03)
number of electron 378.9999924 magnetization
augmentation part 18.7029557 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2711
2.2942 0.8588 0.9657 0.9657
free energy = -0.627412333258E+03 energy without entropy= -0.627356699172E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 6) ---------------------------------------
eigenvalue-minimisations : 4398
total energy-change (2. order) : 0.7505550E-05 (-0.5157759E-04)
number of electron 378.9999924 magnetization
augmentation part 18.7028160 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2488
2.2566 1.0173 1.0173 0.9765 0.9765
free energy = -0.627412325752E+03 energy without entropy= -0.627356691855E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 7) ---------------------------------------
eigenvalue-minimisations : 4119
total energy-change (2. order) : 0.7013172E-05 (-0.5775865E-05)
number of electron 378.9999924 magnetization
augmentation part 18.7028160 magnetization
free energy = -0.627412318739E+03 energy without entropy= -0.627356684601E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7089 0.6991 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.6123 2 -84.8554 3 -86.6901 4 -86.0556 5 -86.3890
6 -85.9527 7 -86.4484 8 -87.0348 9 -86.5616 10 -87.0466
11 -86.9774 12 -86.2944 13 -86.5471 14 -85.8740 15 -86.5984
16 -86.5143 17 -86.3597 18 -86.7615 19 -85.8214 20 -86.6007
21 -85.8987 22 -86.9840 23 -86.6780 24 -86.7749 25 -86.2215
26 -72.9843 27 -72.9363 28 -72.6020 29 -72.3220 30 -72.6701
31 -72.7139 32 -72.9202 33 -72.9805 34 -72.6100 35 -72.5293
36 -72.6710 37 -72.9640 38 -72.5652 39 -72.7386 40 -72.8024
41 -72.7308 42 -72.1445 43 -72.7084 44 -72.7421 45 -72.6217
46 -72.7596 47 -72.9388 48 -73.1726 49 -72.1991 50 -72.6045
51 -72.9005 52 -72.6767 53 -72.6930 54 -72.7433 55 -72.8822
56 -72.9520 57 -65.4781 58 -64.8418 59 -65.0286 60 -64.7886
61 -64.8390 62 -65.2594 63 -64.6249 64 -65.3293 65 -50.0624
66 -50.5414 67 -50.1844 68 -50.8254 69 -49.9711 70 -49.8551
71 -50.2597 72 -30.9578 73 -36.2475 74 -35.6665 75 -36.0370
76 -35.7424 77 -35.7034 78 -36.1171 79 -35.5400 80 -35.8740
81 -34.5412 82 -34.4553 83 -33.8357 84 -34.4679 85 -34.3718
86 -34.3669 87 -34.4437 88 -34.3297 89 -34.2035 90 -34.2990
91 -34.1061 92 -34.2297 93 -35.9515 94 -35.9397
E-fermi : 4.3707 XC(G=0): -9.0562 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2807 2.00000
2 -17.9946 2.00000
3 -17.9755 2.00000
4 -17.7631 2.00000
5 -17.6490 2.00000
6 -17.6334 2.00000
7 -17.4359 2.00000
8 -17.4055 2.00000
9 -17.3277 2.00000
10 -17.1910 2.00000
11 -17.1569 2.00000
12 -17.1512 2.00000
13 -17.1016 2.00000
14 -16.9814 2.00000
15 -16.8594 2.00000
16 -16.8144 2.00000
17 -16.7702 2.00000
18 -16.7197 2.00000
19 -16.6706 2.00000
20 -16.6161 2.00000
21 -16.5496 2.00000
22 -16.5287 2.00000
23 -16.4545 2.00000
24 -16.4110 2.00000
25 -16.3839 2.00000
26 -16.3776 2.00000
27 -16.3018 2.00000
28 -16.2327 2.00000
29 -16.1779 2.00000
30 -16.1314 2.00000
31 -15.8678 2.00000
32 -14.0676 2.00000
33 -13.4917 2.00000
34 -13.4371 2.00000
35 -13.3621 2.00000
36 -13.0321 2.00000
37 -12.8880 2.00000
38 -12.8521 2.00000
39 -12.5498 2.00000
40 -11.3222 2.00000
41 -10.0080 2.00000
42 -9.9618 2.00000
43 -9.5131 2.00000
44 -9.4609 2.00000
45 -9.2366 2.00000
46 -8.5626 2.00000
47 -7.6784 2.00000
48 -7.4450 2.00000
49 -7.0200 2.00000
50 -6.8833 2.00000
51 -6.7717 2.00000
52 -6.7217 2.00000
53 -6.6059 2.00000
54 -6.4810 2.00000
55 -6.4000 2.00000
56 -6.2684 2.00000
57 -6.1929 2.00000
58 -5.9303 2.00000
59 -5.8061 2.00000
60 -5.6826 2.00000
61 -5.5388 2.00000
62 -5.4808 2.00000
63 -5.3347 2.00000
64 -5.1689 2.00000
65 -4.9537 2.00000
66 -4.8882 2.00000
67 -4.8542 2.00000
68 -4.8105 2.00000
69 -4.7111 2.00000
70 -4.6349 2.00000
71 -4.5574 2.00000
72 -4.5189 2.00000
73 -4.4213 2.00000
74 -4.2997 2.00000
75 -4.2229 2.00000
76 -4.1762 2.00000
77 -4.1044 2.00000
78 -4.0663 2.00000
79 -3.9825 2.00000
80 -3.8949 2.00000
81 -3.7888 2.00000
82 -3.7693 2.00000
83 -3.7260 2.00000
84 -3.6210 2.00000
85 -3.5649 2.00000
86 -3.5252 2.00000
87 -3.4844 2.00000
88 -3.4158 2.00000
89 -3.3816 2.00000
90 -3.3548 2.00000
91 -3.2818 2.00000
92 -3.1660 2.00000
93 -3.1311 2.00000
94 -3.0782 2.00000
95 -2.9363 2.00000
96 -2.8926 2.00000
97 -2.8234 2.00000
98 -2.7646 2.00000
99 -2.7181 2.00000
100 -2.6398 2.00000
101 -2.6131 2.00000
102 -2.5249 2.00000
103 -2.4853 2.00000
104 -2.4529 2.00000
105 -2.3623 2.00000
106 -2.2483 2.00000
107 -2.2325 2.00000
108 -2.1556 2.00000
109 -2.0776 2.00000
110 -2.0325 2.00000
111 -2.0004 2.00000
112 -1.9157 2.00000
113 -1.8547 2.00000
114 -1.8298 2.00000
115 -1.7442 2.00000
116 -1.6595 2.00000
117 -1.6153 2.00000
118 -1.6058 2.00000
119 -1.5187 2.00000
120 -1.4811 2.00000
121 -1.4410 2.00000
122 -1.4114 2.00000
123 -1.3603 2.00000
124 -1.3299 2.00000
125 -1.2465 2.00000
126 -1.2292 2.00000
127 -1.1766 2.00000
128 -1.1571 2.00000
129 -1.1236 2.00000
130 -1.0704 2.00000
131 -0.9499 2.00000
132 -0.9333 2.00000
133 -0.9258 2.00000
134 -0.8559 2.00000
135 -0.8408 2.00000
136 -0.7716 2.00000
137 -0.7688 2.00000
138 -0.7018 2.00000
139 -0.6736 2.00000
140 -0.6055 2.00000
141 -0.5638 2.00000
142 -0.5274 2.00000
143 -0.5109 2.00000
144 -0.4870 2.00000
145 -0.4100 2.00000
146 -0.3976 2.00000
147 -0.3716 2.00000
148 -0.3337 2.00000
149 -0.3148 2.00000
150 -0.2894 2.00000
151 -0.2573 2.00000
152 -0.2354 2.00000
153 -0.1608 2.00000
154 -0.1370 2.00000
155 -0.0557 2.00000
156 -0.0080 2.00000
157 0.0076 2.00000
158 0.0719 2.00000
159 0.1203 2.00000
160 0.1461 2.00000
161 0.1891 2.00000
162 0.2367 2.00000
163 0.2732 2.00000
164 0.3347 2.00000
165 0.3386 2.00000
166 0.4046 2.00000
167 0.4843 2.00000
168 0.4903 2.00000
169 0.5523 2.00000
170 0.5880 2.00000
171 0.6339 2.00000
172 0.6669 2.00000
173 0.7173 2.00000
174 0.7848 2.00000
175 0.9260 2.00000
176 0.9700 2.00000
177 1.0217 2.00000
178 1.1384 2.00000
179 1.3069 2.00000
180 1.4279 2.00000
181 1.5211 2.00000
182 1.6066 2.00000
183 1.6872 2.00000
184 1.6981 2.00000
185 1.9493 2.00000
186 2.0744 2.00000
187 2.4257 2.00000
188 2.9116 2.00000
189 3.6740 2.00001
190 4.3726 0.98329
191 5.3381 -0.00000
192 6.0487 -0.00000
193 6.2914 -0.00000
194 6.5904 -0.00000
195 7.0787 -0.00000
196 7.2906 -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 -3932.93631 -4361.03636 -3584.68702 241.33589 -136.37755 34.12205
Hartree 2708.87896 2449.83573 2960.58002 -115.17776 -71.08639 30.01138
E(xc) -1641.18003 -1641.20748 -1641.73717 0.46124 -0.26655 0.00135
Local -4011.82726 -3323.06747 -4608.75336 -90.54022 205.35475 -60.63845
n-local -99.85082 -108.40932 -99.07641 16.01966 -2.71313 -1.67439
augment 89.55545 91.18509 87.61268 -3.63875 -0.48064 -0.20039
Kinetic 6402.94630 6426.59656 6409.28184 -64.29918 10.46512 -3.67764
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.0360418 11.2744199 0.5982458 -15.8391248 4.8956106 -2.0560927
in kB -10.7487477 17.2235895 0.9139220 -24.1969507 7.4788758 -3.1410305
external PRESSURE = 2.4629213 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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-.287E+02 -.298E+02 -.486E+01 0.292E+02 0.287E+02 0.277E+01 -.509E+00 0.112E+01 0.202E+01 0.841E-03 0.247E-02 -.389E-03
0.709E+01 0.485E+02 0.194E+02 -.836E+01 -.455E+02 -.189E+02 0.139E+01 -.303E+01 -.516E+00 -.507E-02 -.144E-02 -.306E-02
-.263E+01 -.287E+02 -.845E+01 0.245E+01 0.288E+02 0.843E+01 0.236E+00 0.795E-01 0.610E-01 0.898E-03 -.934E-03 0.433E-02
0.443E+02 -.239E+02 0.342E+02 -.502E+02 0.254E+02 -.368E+02 0.610E+01 -.166E+01 0.273E+01 0.411E-03 -.682E-03 -.387E-03
-.278E+02 -.364E+02 0.184E+01 0.306E+02 0.423E+02 -.262E+01 -.285E+01 -.607E+01 0.735E+00 -.697E-03 0.683E-03 -.277E-04
0.170E+02 0.644E+02 0.322E+02 -.173E+02 -.703E+02 -.360E+02 0.300E+00 0.584E+01 0.384E+01 0.701E-03 0.303E-03 0.214E-03
-.618E+02 0.304E+02 0.301E+02 0.671E+02 -.329E+02 -.338E+02 -.532E+01 0.254E+01 0.371E+01 -.125E-03 0.329E-03 -.330E-03
0.282E+02 0.226E+02 -.412E+02 -.326E+02 -.252E+02 0.459E+02 0.443E+01 0.267E+01 -.477E+01 0.104E-02 -.591E-03 0.829E-04
-.710E+01 -.592E+02 0.402E+02 0.691E+01 0.639E+02 -.456E+02 0.214E+00 -.455E+01 0.530E+01 -.256E-03 -.198E-03 -.635E-03
0.399E+02 -.322E+02 0.999E+01 -.446E+02 0.372E+02 -.969E+01 0.479E+01 -.513E+01 -.370E+00 -.966E-03 0.123E-03 0.545E-03
0.160E+02 -.514E+02 -.431E+02 -.185E+02 0.572E+02 0.472E+02 0.245E+01 -.570E+01 -.394E+01 -.145E-04 -.525E-03 -.507E-03
-.865E+01 0.181E+02 0.408E+02 0.955E+01 -.198E+02 -.457E+02 -.906E+00 0.171E+01 0.497E+01 0.134E-03 0.447E-03 -.456E-03
0.576E+01 -.422E+02 -.229E+02 -.544E+01 0.455E+02 0.266E+02 -.347E+00 -.343E+01 -.374E+01 -.120E-02 -.274E-05 0.761E-03
0.165E+02 -.204E+02 0.378E+02 -.183E+02 0.233E+02 -.423E+02 0.181E+01 -.287E+01 0.450E+01 -.474E-03 -.847E-03 -.467E-03
0.327E+02 -.107E+02 0.164E+02 -.371E+02 0.133E+02 -.183E+02 0.437E+01 -.266E+01 0.186E+01 -.410E-03 0.673E-03 -.514E-03
-.160E+02 -.554E+01 -.378E+02 0.179E+02 0.629E+01 0.429E+02 -.191E+01 -.792E+00 -.501E+01 0.122E-03 0.578E-03 0.581E-05
-.265E+02 0.292E+02 -.172E+02 0.306E+02 -.322E+02 0.192E+02 -.404E+01 0.292E+01 -.207E+01 -.615E-03 -.186E-03 -.482E-03
-.278E+02 -.228E+02 -.830E+01 0.321E+02 0.260E+02 0.962E+01 -.430E+01 -.323E+01 -.131E+01 -.196E-03 0.500E-03 -.152E-03
-.356E+02 0.166E+02 0.677E+01 0.406E+02 -.182E+02 -.681E+01 -.504E+01 0.152E+01 -.666E-02 -.828E-03 0.126E-03 0.173E-03
0.500E+02 0.417E+01 -.275E+02 -.546E+02 -.553E+01 0.302E+02 0.461E+01 0.136E+01 -.272E+01 -.452E-03 -.445E-03 -.671E-03
0.112E+02 0.320E+02 -.183E+02 -.129E+02 -.364E+02 0.212E+02 0.174E+01 0.435E+01 -.292E+01 -.593E-03 0.386E-03 -.417E-03
-.481E+00 -.451E+02 0.183E+02 -.151E+01 0.500E+02 -.201E+02 0.198E+01 -.497E+01 0.178E+01 0.210E-03 0.477E-03 -.177E-04
0.267E+02 0.327E+02 0.297E+02 -.294E+02 -.359E+02 -.333E+02 0.259E+01 0.316E+01 0.355E+01 -.641E-03 -.990E-04 -.463E-03
0.158E+02 -.213E+02 -.373E+02 -.161E+02 0.216E+02 0.421E+02 0.525E+00 -.308E+00 -.465E+01 0.659E-03 -.120E-03 -.304E-03
-.273E+02 -.713E+01 0.285E+02 0.316E+02 0.692E+01 -.312E+02 -.414E+01 0.256E+00 0.268E+01 0.158E-03 -.122E-04 0.931E-03
-----------------------------------------------------------------------------------------------
0.717E+02 -.994E+02 -.215E+02 0.789E-12 0.110E-12 -.533E-13 -.717E+02 0.994E+02 0.215E+02 0.168E-01 0.114E-01 0.341E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.21522 6.55917 8.56279 0.098816 -0.088946 0.043898
7.93197 5.44317 8.17056 -0.014314 0.004199 -0.022239
3.70302 4.70202 0.29247 -0.240197 0.077066 0.143965
2.12910 8.25138 2.71316 0.006426 -0.012995 -0.037081
6.96359 8.42473 0.29846 0.043775 -0.039345 -0.108874
6.18713 5.66878 6.73752 -0.147540 -0.146644 -0.011076
2.21834 1.28143 5.04020 0.133093 0.307749 0.152098
5.29292 4.43344 2.96460 0.114421 -0.079027 0.069909
5.45965 1.07133 9.44329 -0.156170 -0.157538 -0.069916
0.30263 4.93924 5.46540 0.328364 -0.074642 -0.136351
4.37748 0.01356 6.94288 -0.141812 0.093975 -0.109881
2.20218 2.50797 9.83179 -0.074716 -0.081874 0.231485
10.10487 1.15835 8.89737 -0.083750 -0.143511 0.173429
8.58951 8.90517 4.23040 0.048501 -0.126600 -0.144587
6.09490 1.64977 2.11509 0.000459 -0.077571 -0.131988
9.92716 7.07276 0.74073 -0.014711 -0.028947 0.068672
8.82033 3.45493 7.30392 0.178164 0.134210 -0.010027
6.12483 2.42997 6.95346 -0.121229 0.312590 -0.112683
1.44508 2.10680 2.38600 -0.068439 0.077161 -0.011032
5.82071 8.26827 5.37943 -0.015679 0.005918 0.045025
0.30843 9.54075 6.49399 -0.014131 0.008275 -0.032888
5.02905 8.90402 2.55855 -0.137771 0.014036 -0.184033
0.25953 6.96386 7.82172 0.149503 -0.002064 0.003939
8.23834 5.92856 3.27536 0.012393 -0.252464 0.089334
9.29756 1.29159 1.80696 0.092871 -0.012484 0.044228
6.25345 7.47993 9.33175 0.034346 0.056913 0.032066
4.94117 4.70195 1.36175 -0.100039 0.035205 0.108118
2.03618 0.93552 3.44085 0.045943 0.029749 -0.010933
2.35753 1.66010 1.07051 -0.005767 0.079487 -0.180221
3.59008 3.34149 9.47621 0.073768 -0.068979 0.026343
6.06864 8.07054 1.62345 -0.118713 0.061741 0.151865
6.31093 6.73000 5.52387 -0.067279 0.262531 -0.257035
4.20844 0.39027 8.54162 0.082212 0.084407 0.077473
5.15538 1.67250 0.75936 -0.006142 0.000178 0.046063
8.16304 7.53251 3.46118 0.017806 0.386981 0.053578
6.03965 2.34309 8.58051 0.055043 0.031622 0.102934
5.46805 1.09036 6.36313 -0.044097 0.015176 -0.041001
0.50241 6.67783 9.44331 0.039141 0.010169 -0.244084
1.55948 1.47482 8.74106 0.040397 -0.001859 -0.021712
1.64533 4.80934 4.52663 -0.033113 -0.089341 0.084753
3.90587 4.74126 3.82926 -0.126555 -0.180527 0.029680
8.79136 6.87949 7.67682 0.050699 0.129021 0.026143
1.03414 7.81833 1.52895 0.022923 0.024778 0.095507
7.71336 2.46116 6.54341 0.011918 -0.183630 -0.035922
9.35902 2.57991 8.59421 -0.114511 0.210386 -0.023117
6.70565 5.26336 3.24340 -0.006204 -0.030944 -0.021194
4.85840 8.26579 4.05372 0.042486 0.022693 0.048520
4.94772 8.62885 6.77664 0.139986 -0.123206 -0.112984
9.83411 8.61235 5.27314 -0.020801 0.004283 -0.046371
3.51525 8.82061 1.91122 0.112387 -0.039318 0.027232
5.77001 0.19190 2.77654 -0.040368 -0.140211 -0.032801
0.81882 5.81494 6.76277 -0.098848 0.097970 0.158616
10.01784 3.51003 6.14287 -0.039591 0.051897 0.078947
9.17706 5.39123 4.55104 0.059351 0.043700 0.021542
2.89618 2.80987 5.04663 -0.085725 -0.114468 -0.113994
9.75100 0.71635 0.29935 0.085637 0.028272 0.023272
3.85407 6.11059 9.46080 -0.124162 0.049053 0.005107
8.65689 8.20056 0.48604 0.025194 0.145190 0.038474
3.19625 0.05554 5.73133 -0.085710 0.080645 -0.028402
1.24338 8.35361 7.35387 -0.113960 -0.127502 0.132705
5.59670 2.77534 3.27614 -0.182883 0.041117 0.124065
7.73899 2.02578 1.63657 -0.130253 -0.087997 0.031816
0.79365 0.94194 5.89796 -0.074283 0.034180 -0.002869
2.11281 4.68970 0.95741 0.187189 -0.293673 -0.181945
6.81586 10.03332 9.58612 -0.042328 0.008681 0.012764
5.35056 4.01862 6.36290 0.076875 -0.101610 0.129901
9.30976 0.10669 3.21213 0.036808 0.066291 -0.116836
1.15108 3.96814 0.09924 0.030259 -0.036189 0.046855
9.33916 10.04466 7.83744 -0.120060 -0.057992 -0.043529
7.18536 9.45905 5.25522 -0.048383 -0.022577 -0.074158
9.23487 5.61161 1.72381 0.116573 -0.014310 -0.033839
2.82592 4.07939 4.44444 0.054628 0.149294 0.045961
2.94716 6.34320 9.02872 0.151281 -0.087639 0.107691
9.08967 9.13347 0.36558 -0.046642 -0.099985 -0.044847
3.14832 9.35668 5.17388 0.051119 -0.053200 0.012418
2.01391 7.96867 6.79826 0.014719 -0.005692 -0.015384
4.93911 2.38429 3.95918 0.001622 0.088759 -0.038599
7.70376 2.69013 0.85564 0.028135 0.075406 -0.082543
0.07499 1.66881 5.95574 0.087128 -0.062738 -0.066591
1.76460 5.48118 1.48374 -0.067029 0.141403 0.181482
6.99598 9.68333 8.55896 -0.009058 -0.002073 0.016552
9.37180 0.86626 4.02821 -0.034755 -0.054061 -0.070703
0.81117 4.52549 9.38066 -0.015615 0.091582 -0.007530
8.45540 0.41302 7.46404 0.024721 0.001011 -0.031633
7.56615 9.61352 6.26769 -0.024130 -0.033827 0.024375
-0.09369 5.02201 2.13702 0.077434 -0.116007 -0.117675
7.66313 0.51199 9.84251 0.037119 0.026717 0.007764
0.20513 9.93564 3.19056 -0.017688 -0.088093 -0.044469
0.25153 3.68633 0.65792 -0.045133 -0.006355 0.015587
9.00739 9.18227 8.42306 0.004795 0.002610 -0.022519
6.80701 0.25779 4.89976 -0.008937 -0.058138 -0.024579
8.70991 4.96477 1.00581 -0.124955 0.015501 -0.026777
5.42869 4.15234 7.49319 0.201210 -0.067883 0.142084
6.37230 4.00053 5.88115 0.126542 0.054892 0.005214
-----------------------------------------------------------------------------------
total drift: 0.034371 -0.070860 0.067421
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -627.4123187392 eV
energy without entropy= -627.3566846013 energy(sigma->0) = -627.39377403
d Force = 0.1542247E-01[ 0.276E-03, 0.306E-01] d Energy = 0.1541881E-01 0.366E-05
d Force =-0.1954552E+01[-0.193E+01,-0.198E+01] d Ewald =-0.1954640E+01 0.878E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.1124761E-01 (-0.1233182E+01)
number of electron 378.9999908 magnetization
augmentation part 18.7054312 magnetization
free energy = -0.627423573363E+03 energy without entropy= -0.627367938680E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 2) ---------------------------------------
eigenvalue-minimisations : 4335
total energy-change (2. order) :-0.2442516E-01 (-0.2734808E-01)
number of electron 378.9999909 magnetization
augmentation part 18.7074365 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8408
0.8408
free energy = -0.627447998525E+03 energy without entropy= -0.627392365283E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 3) ---------------------------------------
eigenvalue-minimisations : 4470
total energy-change (2. order) : 0.1327501E-02 (-0.4750712E-03)
number of electron 378.9999909 magnetization
augmentation part 18.7061586 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4029
1.0396 1.7663
free energy = -0.627446671024E+03 energy without entropy= -0.627391038644E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 4) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) : 0.5797344E-03 (-0.4425378E-03)
number of electron 378.9999909 magnetization
augmentation part 18.7059499 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2674
2.0656 0.9428 0.7938
free energy = -0.627446091290E+03 energy without entropy= -0.627390460020E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 5) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) :-0.2306488E-04 (-0.9893380E-04)
number of electron 378.9999909 magnetization
augmentation part 18.7059215 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2557
2.3012 0.8690 0.9263 0.9263
free energy = -0.627446114355E+03 energy without entropy= -0.627390483849E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 6) ---------------------------------------
eigenvalue-minimisations : 4389
total energy-change (2. order) : 0.1753074E-04 (-0.4047837E-04)
number of electron 378.9999909 magnetization
augmentation part 18.7057322 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2540
2.3028 1.0080 1.0080 0.9756 0.9756
free energy = -0.627446096824E+03 energy without entropy= -0.627390466641E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 7) ---------------------------------------
eigenvalue-minimisations : 3435
total energy-change (2. order) : 0.3987203E-05 (-0.4145735E-05)
number of electron 378.9999909 magnetization
augmentation part 18.7057322 magnetization
free energy = -0.627446092837E+03 energy without entropy= -0.627390462587E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7089 0.6991 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.6009 2 -84.8705 3 -86.6833 4 -86.0536 5 -86.3761
6 -85.9501 7 -86.4469 8 -87.0362 9 -86.5508 10 -87.0577
11 -86.9650 12 -86.2860 13 -86.5462 14 -85.8581 15 -86.6008
16 -86.5266 17 -86.3628 18 -86.7637 19 -85.8229 20 -86.5750
21 -85.8895 22 -86.9676 23 -86.6698 24 -86.7974 25 -86.2224
26 -72.9796 27 -72.9284 28 -72.5944 29 -72.3335 30 -72.6521
31 -72.7047 32 -72.9113 33 -72.9826 34 -72.6032 35 -72.5174
36 -72.6500 37 -72.9489 38 -72.5605 39 -72.7288 40 -72.8413
41 -72.7311 42 -72.1482 43 -72.7207 44 -72.7454 45 -72.6269
46 -72.7819 47 -72.9175 48 -73.1561 49 -72.2019 50 -72.6097
51 -72.8985 52 -72.6822 53 -72.7115 54 -72.7444 55 -72.9156
56 -72.9555 57 -65.4659 58 -64.8464 59 -65.0037 60 -64.7843
61 -64.8381 62 -65.2650 63 -64.6091 64 -65.3538 65 -50.0527
66 -50.5717 67 -50.1778 68 -50.8309 69 -49.9610 70 -49.8394
71 -50.2839 72 -30.9727 73 -36.2511 74 -35.6803 75 -35.9895
76 -35.7279 77 -35.7188 78 -36.1073 79 -35.5288 80 -35.8457
81 -34.5241 82 -34.4590 83 -33.8338 84 -34.4611 85 -34.3536
86 -34.3979 87 -34.4259 88 -34.3261 89 -34.2154 90 -34.2992
91 -34.0940 92 -34.2490 93 -35.9559 94 -35.9453
E-fermi : 4.3662 XC(G=0): -9.0556 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2723 2.00000
2 -18.0131 2.00000
3 -17.9759 2.00000
4 -17.7637 2.00000
5 -17.6501 2.00000
6 -17.6361 2.00000
7 -17.4394 2.00000
8 -17.4048 2.00000
9 -17.3328 2.00000
10 -17.1867 2.00000
11 -17.1541 2.00000
12 -17.1490 2.00000
13 -17.0997 2.00000
14 -16.9829 2.00000
15 -16.8587 2.00000
16 -16.8145 2.00000
17 -16.7687 2.00000
18 -16.7211 2.00000
19 -16.6714 2.00000
20 -16.6111 2.00000
21 -16.5603 2.00000
22 -16.5288 2.00000
23 -16.4639 2.00000
24 -16.4203 2.00000
25 -16.3909 2.00000
26 -16.3731 2.00000
27 -16.3126 2.00000
28 -16.2310 2.00000
29 -16.1847 2.00000
30 -16.1425 2.00000
31 -15.8707 2.00000
32 -14.0840 2.00000
33 -13.4572 2.00000
34 -13.4312 2.00000
35 -13.3606 2.00000
36 -13.0426 2.00000
37 -12.8759 2.00000
38 -12.8534 2.00000
39 -12.5257 2.00000
40 -11.3594 2.00000
41 -9.9966 2.00000
42 -9.9579 2.00000
43 -9.5265 2.00000
44 -9.4634 2.00000
45 -9.2272 2.00000
46 -8.5640 2.00000
47 -7.6874 2.00000
48 -7.4464 2.00000
49 -7.0152 2.00000
50 -6.8844 2.00000
51 -6.7738 2.00000
52 -6.7231 2.00000
53 -6.6192 2.00000
54 -6.4825 2.00000
55 -6.4004 2.00000
56 -6.2657 2.00000
57 -6.1888 2.00000
58 -5.9277 2.00000
59 -5.8082 2.00000
60 -5.6906 2.00000
61 -5.5348 2.00000
62 -5.4904 2.00000
63 -5.3398 2.00000
64 -5.1699 2.00000
65 -4.9575 2.00000
66 -4.8886 2.00000
67 -4.8541 2.00000
68 -4.8091 2.00000
69 -4.7092 2.00000
70 -4.6369 2.00000
71 -4.5631 2.00000
72 -4.5123 2.00000
73 -4.4174 2.00000
74 -4.3091 2.00000
75 -4.2203 2.00000
76 -4.1744 2.00000
77 -4.1000 2.00000
78 -4.0663 2.00000
79 -3.9820 2.00000
80 -3.8902 2.00000
81 -3.7951 2.00000
82 -3.7693 2.00000
83 -3.7211 2.00000
84 -3.6210 2.00000
85 -3.5671 2.00000
86 -3.5222 2.00000
87 -3.4784 2.00000
88 -3.4158 2.00000
89 -3.3788 2.00000
90 -3.3565 2.00000
91 -3.2784 2.00000
92 -3.1651 2.00000
93 -3.1294 2.00000
94 -3.0755 2.00000
95 -2.9312 2.00000
96 -2.8913 2.00000
97 -2.8207 2.00000
98 -2.7630 2.00000
99 -2.7141 2.00000
100 -2.6395 2.00000
101 -2.6145 2.00000
102 -2.5234 2.00000
103 -2.4810 2.00000
104 -2.4477 2.00000
105 -2.3637 2.00000
106 -2.2564 2.00000
107 -2.2279 2.00000
108 -2.1490 2.00000
109 -2.0818 2.00000
110 -2.0381 2.00000
111 -1.9973 2.00000
112 -1.9160 2.00000
113 -1.8588 2.00000
114 -1.8286 2.00000
115 -1.7449 2.00000
116 -1.6608 2.00000
117 -1.6208 2.00000
118 -1.6050 2.00000
119 -1.5184 2.00000
120 -1.4828 2.00000
121 -1.4406 2.00000
122 -1.4089 2.00000
123 -1.3645 2.00000
124 -1.3301 2.00000
125 -1.2451 2.00000
126 -1.2308 2.00000
127 -1.1737 2.00000
128 -1.1599 2.00000
129 -1.1237 2.00000
130 -1.0647 2.00000
131 -0.9510 2.00000
132 -0.9316 2.00000
133 -0.9271 2.00000
134 -0.8562 2.00000
135 -0.8430 2.00000
136 -0.7749 2.00000
137 -0.7699 2.00000
138 -0.7042 2.00000
139 -0.6730 2.00000
140 -0.6037 2.00000
141 -0.5674 2.00000
142 -0.5321 2.00000
143 -0.5093 2.00000
144 -0.4798 2.00000
145 -0.4112 2.00000
146 -0.3965 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
18.794 26.223 0.009 0.014 -0.001 0.016 0.026 -0.002
26.223 36.594 0.012 0.019 -0.001 0.022 0.037 -0.003
0.009 0.012 4.233 -0.002 -0.000 7.890 -0.003 -0.001
0.014 0.019 -0.002 4.226 0.002 -0.003 7.877 0.003
-0.001 -0.001 -0.000 0.002 4.231 -0.001 0.003 7.887
0.016 0.022 7.890 -0.003 -0.001 14.719 -0.006 -0.001
0.026 0.037 -0.003 7.877 0.003 -0.006 14.695 0.006
-0.002 -0.003 -0.001 0.003 7.887 -0.001 0.006 14.714
total augmentation occupancy for first ion, spin component: 1
9.268 -4.568 1.048 2.503 0.702 -0.431 -0.905 -0.303
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1.048 -0.788 3.214 1.167 1.952 -0.957 -0.381 -0.708
2.503 -1.809 1.167 4.304 -0.414 -0.385 -1.154 0.079
0.702 -0.488 1.952 -0.414 5.198 -0.708 0.077 -1.636
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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 -3929.48433 -4354.71789 -3591.47375 246.63244 -130.01205 33.07134
Hartree 2711.09835 2454.00429 2957.09051 -112.62275 -68.08707 29.18034
E(xc) -1641.25895 -1641.27479 -1641.83295 0.46039 -0.26311 -0.00791
Local -4017.34988 -3333.65930 -4598.71684 -98.00616 196.10540 -58.76254
n-local -99.81188 -108.36641 -99.03773 16.12618 -2.56619 -1.58354
augment 89.56596 91.20800 87.65399 -3.65460 -0.50390 -0.19711
Kinetic 6403.18973 6426.93036 6409.84339 -64.62753 10.19702 -3.50081
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.6733331 11.5019255 0.9042881 -15.6920273 4.8700952 -1.8002217
in kB -10.1946487 17.5711428 1.3814535 -23.9722343 7.4398968 -2.7501441
external PRESSURE = 2.9193159 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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-.623E+02 -.875E+02 -.478E+02 0.632E+02 0.847E+02 0.576E+02 -.101E+01 0.277E+01 -.975E+01 0.674E-03 0.320E-02 0.213E-02
0.123E+02 -.139E+02 0.917E+01 -.710E+01 0.109E+02 -.595E+01 -.520E+01 0.302E+01 -.324E+01 -.164E-02 0.841E-02 -.235E-02
0.123E+02 -.818E+02 -.954E+02 -.611E+01 0.748E+02 0.103E+03 -.619E+01 0.691E+01 -.775E+01 -.776E-03 -.533E-02 0.298E-02
-.287E+01 0.185E+02 -.985E+00 0.663E-01 -.192E+02 0.377E+01 0.279E+01 0.744E+00 -.278E+01 0.819E-03 -.198E-04 0.290E-02
0.902E+02 -.480E+02 0.179E+02 -.108E+03 0.469E+02 -.274E+02 0.181E+02 0.950E+00 0.969E+01 0.114E-02 0.318E-02 -.116E-03
0.126E+02 -.243E+02 0.212E+02 -.174E+02 0.212E+02 -.244E+02 0.485E+01 0.306E+01 0.313E+01 0.256E-03 -.853E-03 -.384E-02
0.898E+02 -.187E+02 0.267E+02 -.922E+02 0.147E+02 -.311E+02 0.244E+01 0.388E+01 0.447E+01 -.149E-02 0.459E-03 0.143E-02
0.784E+01 0.271E+02 0.479E+00 -.538E+01 -.279E+02 -.179E+01 -.257E+01 0.712E+00 0.127E+01 0.148E-02 0.234E-02 -.105E-02
-.286E+02 -.299E+02 -.491E+01 0.290E+02 0.287E+02 0.284E+01 -.477E+00 0.118E+01 0.204E+01 0.120E-02 -.906E-03 -.364E-02
0.740E+01 0.486E+02 0.195E+02 -.866E+01 -.456E+02 -.190E+02 0.133E+01 -.303E+01 -.450E+00 -.108E-02 -.457E-02 -.123E-02
-.244E+01 -.296E+02 -.103E+02 0.229E+01 0.296E+02 0.101E+02 0.199E+00 0.718E-01 0.946E-01 -.920E-03 0.221E-02 0.295E-02
0.444E+02 -.239E+02 0.345E+02 -.504E+02 0.255E+02 -.372E+02 0.612E+01 -.168E+01 0.278E+01 -.367E-03 -.146E-02 0.163E-03
-.280E+02 -.363E+02 0.209E+01 0.309E+02 0.423E+02 -.291E+01 -.287E+01 -.608E+01 0.768E+00 0.173E-03 -.133E-03 0.594E-03
0.171E+02 0.639E+02 0.323E+02 -.173E+02 -.697E+02 -.361E+02 0.292E+00 0.579E+01 0.384E+01 -.484E-03 -.262E-03 -.626E-03
-.617E+02 0.305E+02 0.300E+02 0.670E+02 -.330E+02 -.337E+02 -.530E+01 0.256E+01 0.370E+01 -.550E-03 -.142E-02 -.506E-03
0.282E+02 0.228E+02 -.410E+02 -.327E+02 -.255E+02 0.458E+02 0.446E+01 0.270E+01 -.479E+01 -.363E-03 0.164E-02 -.302E-03
-.709E+01 -.592E+02 0.400E+02 0.691E+01 0.638E+02 -.453E+02 0.211E+00 -.454E+01 0.526E+01 0.349E-03 0.140E-02 0.272E-03
0.399E+02 -.322E+02 0.103E+02 -.446E+02 0.372E+02 -.100E+02 0.479E+01 -.513E+01 -.349E+00 0.307E-03 0.170E-02 -.207E-03
0.160E+02 -.507E+02 -.433E+02 -.185E+02 0.563E+02 0.473E+02 0.244E+01 -.557E+01 -.393E+01 -.493E-03 -.415E-03 0.950E-03
-.867E+01 0.180E+02 0.408E+02 0.956E+01 -.197E+02 -.457E+02 -.913E+00 0.171E+01 0.496E+01 0.282E-03 -.138E-03 0.512E-03
0.566E+01 -.423E+02 -.230E+02 -.534E+01 0.457E+02 0.267E+02 -.348E+00 -.344E+01 -.374E+01 0.110E-03 0.993E-03 -.406E-03
0.164E+02 -.204E+02 0.378E+02 -.182E+02 0.233E+02 -.422E+02 0.181E+01 -.286E+01 0.449E+01 -.141E-03 -.258E-03 0.560E-04
0.328E+02 -.106E+02 0.164E+02 -.371E+02 0.132E+02 -.183E+02 0.437E+01 -.266E+01 0.186E+01 0.823E-03 0.808E-03 0.983E-06
-.159E+02 -.555E+01 -.378E+02 0.178E+02 0.630E+01 0.428E+02 -.190E+01 -.797E+00 -.500E+01 0.488E-03 0.558E-04 -.300E-03
-.263E+02 0.294E+02 -.173E+02 0.304E+02 -.325E+02 0.192E+02 -.402E+01 0.294E+01 -.207E+01 0.136E-03 -.439E-03 0.396E-03
-.277E+02 -.228E+02 -.822E+01 0.320E+02 0.260E+02 0.953E+01 -.429E+01 -.322E+01 -.131E+01 0.581E-03 0.596E-03 0.773E-03
-.358E+02 0.165E+02 0.679E+01 0.408E+02 -.181E+02 -.682E+01 -.503E+01 0.153E+01 -.597E-02 -.194E-03 -.140E-04 -.643E-03
0.500E+02 0.429E+01 -.274E+02 -.547E+02 -.567E+01 0.301E+02 0.461E+01 0.138E+01 -.271E+01 -.796E-04 0.600E-03 0.350E-03
0.111E+02 0.320E+02 -.185E+02 -.129E+02 -.364E+02 0.214E+02 0.173E+01 0.435E+01 -.293E+01 0.346E-03 -.351E-03 0.387E-03
-.584E+00 -.453E+02 0.183E+02 -.139E+01 0.502E+02 -.201E+02 0.195E+01 -.497E+01 0.179E+01 0.276E-03 0.538E-03 -.548E-03
0.269E+02 0.326E+02 0.297E+02 -.296E+02 -.357E+02 -.333E+02 0.262E+01 0.314E+01 0.353E+01 0.386E-04 -.190E-03 0.398E-03
0.154E+02 -.213E+02 -.375E+02 -.156E+02 0.215E+02 0.422E+02 0.485E+00 -.303E+00 -.463E+01 0.204E-03 0.525E-03 -.595E-03
-.274E+02 -.712E+01 0.285E+02 0.316E+02 0.691E+01 -.311E+02 -.414E+01 0.253E+00 0.266E+01 0.155E-03 0.649E-03 0.115E-04
-----------------------------------------------------------------------------------------------
0.711E+02 -.102E+03 -.234E+02 0.419E-12 0.384E-12 0.252E-12 -.711E+02 0.102E+03 0.235E+02 0.154E-01 0.373E-01 0.370E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.22196 6.55231 8.56877 0.054091 -0.123366 0.077904
7.92726 5.44679 8.16119 0.020663 -0.002357 -0.035468
3.69750 4.70173 0.29735 -0.069256 0.062968 0.122182
2.12913 8.25067 2.71092 0.020083 -0.009144 0.009963
6.96433 8.42336 0.30041 -0.004630 0.022674 -0.076946
6.18294 5.67304 6.73319 -0.143524 -0.016629 -0.044233
2.21851 1.28922 5.04015 0.128711 0.108603 0.232279
5.29789 4.43244 2.96910 -0.008837 -0.062551 0.116783
5.45750 1.06905 9.44212 -0.119018 -0.105881 -0.052868
0.31147 4.93832 5.46813 0.173863 0.011731 -0.047259
4.37661 0.01358 6.94398 -0.158045 0.122737 -0.162025
2.19891 2.50755 9.83300 -0.046779 -0.032175 0.120893
10.10282 1.15904 8.89482 -0.048837 -0.107285 0.121722
8.58950 8.90296 4.23022 0.057669 -0.077288 -0.140962
6.09258 1.64772 2.11151 -0.035518 -0.042339 -0.064535
9.92492 7.07028 0.74162 0.014899 0.015366 0.008700
8.82033 3.45289 7.30193 0.146088 0.218511 0.017464
6.12421 2.43254 6.95263 -0.103359 0.189589 -0.044478
1.44217 2.11119 2.38521 -0.100138 0.037652 0.031744
5.81651 8.27076 5.37793 0.018927 0.084632 0.027111
0.30900 9.53973 6.49078 0.008701 0.118062 -0.017254
5.02733 8.90367 2.55528 -0.119566 -0.031443 -0.124487
0.25745 6.96769 7.82231 0.149562 0.031083 0.050732
8.24397 5.92360 3.27436 0.009748 -0.089485 0.156012
9.29624 1.28812 1.80426 0.096635 -0.015793 0.023075
6.25487 7.48358 9.33277 -0.005336 0.002429 -0.015242
4.93488 4.70272 1.37047 -0.120298 0.049252 0.070898
2.03537 0.94160 3.44254 0.039712 0.055979 -0.072679
2.34782 1.65898 1.06815 0.035264 0.026156 -0.121679
3.59072 3.33934 9.48141 0.019838 -0.049364 0.040018
6.06872 8.06820 1.62580 -0.080553 0.042943 0.106337
6.30716 6.73469 5.51795 -0.059396 0.132155 -0.198224
4.20620 0.39050 8.54271 0.067218 0.063965 0.048385
5.15109 1.67286 0.75747 0.010499 -0.017796 0.053666
8.16527 7.53208 3.46308 0.011934 0.146760 -0.017765
6.03978 2.34240 8.58146 0.048112 0.024792 0.055831
5.46975 1.08963 6.36461 -0.053908 0.038469 -0.026557
0.50158 6.67880 9.44284 0.014918 0.023988 -0.208144
1.55844 1.47794 8.73693 0.004377 -0.001060 0.002497
1.65378 4.81479 4.53667 0.076464 -0.122949 0.054631
3.91638 4.74847 3.84784 -0.053080 -0.176429 -0.032010
8.78900 6.88482 7.67611 0.043104 0.110000 0.041264
1.03303 7.81133 1.53289 -0.010344 0.017846 0.056704
7.71465 2.45934 6.54415 -0.038573 -0.188457 -0.065387
9.35642 2.58218 8.59230 -0.071764 0.150643 0.047650
6.71175 5.25744 3.24488 0.031985 -0.019821 -0.012075
4.85655 8.26915 4.05258 0.001360 0.029035 0.000486
4.94415 8.62982 6.77356 0.152974 -0.135000 -0.081543
9.83573 8.61271 5.27137 -0.026876 -0.018413 -0.066579
3.51577 8.81571 1.90813 0.063938 -0.024672 -0.006515
5.76774 0.18963 2.77272 -0.020069 -0.076201 -0.038444
0.81657 5.81831 6.76926 -0.076647 -0.009109 0.055993
10.01795 3.51095 6.14396 0.017295 0.066950 0.045526
9.18803 5.39006 4.54869 0.041183 0.050122 -0.007933
2.90324 2.81176 5.04485 -0.079247 -0.062536 -0.053424
9.74736 0.71369 0.29377 0.083752 0.047710 0.089591
3.85508 6.10973 9.46630 -0.023729 0.033596 0.009882
8.65546 8.20062 0.48618 0.096522 0.066067 0.064539
3.19547 0.05716 5.73171 -0.135967 0.097311 -0.095301
1.24389 8.35655 7.35363 -0.096147 -0.168503 0.124884
5.59022 2.77292 3.27529 -0.089404 0.004996 0.042412
7.73726 2.02263 1.63657 -0.137854 -0.029023 -0.027041
0.79193 0.94437 5.89621 -0.027338 0.040288 -0.027399
2.11137 4.68568 0.95983 0.010690 -0.108024 -0.029602
6.81465 10.03217 9.58746 -0.010223 0.026091 0.007108
5.35989 4.02201 6.36852 0.081613 -0.122997 0.133099
9.30854 0.10231 3.20744 0.036967 0.050477 -0.119842
1.14929 3.96939 0.10001 0.020554 -0.086182 -0.011062
9.33919 10.04631 7.83321 -0.110819 -0.060022 -0.044682
7.18523 9.45864 5.25248 -0.058447 -0.014421 -0.036667
9.23299 5.60806 1.71857 0.076679 -0.030705 -0.006584
2.83735 4.08792 4.46029 0.045018 0.132385 -0.034289
2.95234 6.34232 9.02968 0.090419 -0.066332 0.074809
9.08905 9.13140 0.36115 -0.031948 -0.066251 -0.046719
3.14859 9.35871 5.16952 0.054749 0.024250 0.063141
2.01351 7.96810 6.79754 -0.007217 0.011035 0.005821
4.93299 2.38106 3.95566 -0.036892 0.065122 0.003041
7.70225 2.68932 0.85534 0.031269 0.031158 -0.032556
0.07354 1.67145 5.95107 0.071063 -0.078100 -0.056368
1.75837 5.47423 1.49572 0.015887 0.003625 0.086020
6.99640 9.68212 8.55988 -0.014655 0.000509 0.035366
9.37075 0.86324 4.02089 -0.023685 -0.037348 -0.041608
0.80915 4.52696 9.38085 -0.004937 0.091536 0.018913
8.45474 0.41319 7.45987 0.018661 -0.002268 -0.031539
7.56461 9.61423 6.26594 -0.028323 -0.039474 0.008024
-0.09873 5.01397 2.13086 0.088628 -0.119577 -0.127143
7.66240 0.51202 9.84316 0.006934 0.013159 0.000562
0.20328 9.92947 3.18576 -0.007087 -0.079979 -0.043688
0.25031 3.68331 0.65695 -0.053640 0.002065 0.021696
9.01075 9.18436 8.42029 -0.018081 -0.009730 -0.013800
6.81199 0.25879 4.89585 -0.021335 -0.052197 -0.024775
8.70108 4.96375 1.00244 -0.107674 0.031316 -0.018837
5.44754 4.15734 7.50093 0.206568 -0.082093 0.104357
6.38433 4.00539 5.88784 0.083213 0.042980 0.014505
-----------------------------------------------------------------------------------
total drift: 0.043532 -0.063377 0.091122
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -627.4460928368 eV
energy without entropy= -627.3904625873 energy(sigma->0) = -627.42754942
d Force = 0.3368765E-01[ 0.259E-01, 0.415E-01] d Energy = 0.3377410E-01-0.864E-04
d Force =-0.2983559E+01[-0.293E+01,-0.304E+01] d Ewald =-0.2983628E+01 0.691E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.033774 1 .order -0.033688 -0.041523 -0.025852
(g-gl).g = 0.144E+00 g.g = 0.135E+00 gl.gl = 0.119E+00
g(Force) = 0.135E+00 g(Stress)= 0.000E+00 ortho = 0.600E-03
gamma = 1.20557
trial = 0.30593
opt step = 0.77172 (harmonic = 0.81061) maximal distance =0.04754107
next E = -627.466079 (d E = -0.05376)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) : 0.3107753E-01 (-0.2857300E+01)
number of electron 378.9999896 magnetization
augmentation part 18.7087601 magnetization
free energy = -0.627415019293E+03 energy without entropy= -0.627359390624E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 2) ---------------------------------------
eigenvalue-minimisations : 4335
total energy-change (2. order) :-0.5705221E-01 (-0.6392276E-01)
number of electron 378.9999896 magnetization
augmentation part 18.7135793 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8385
0.8385
free energy = -0.627472071505E+03 energy without entropy= -0.627416444689E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 3) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.3146919E-02 (-0.1117279E-02)
number of electron 378.9999896 magnetization
augmentation part 18.7105455 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3958
1.0396 1.7521
free energy = -0.627468924587E+03 energy without entropy= -0.627413299300E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 4) ---------------------------------------
eigenvalue-minimisations : 4407
total energy-change (2. order) : 0.1375903E-02 (-0.1047502E-02)
number of electron 378.9999896 magnetization
augmentation part 18.7092138 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2632
2.0550 0.9386 0.7960
free energy = -0.627467548683E+03 energy without entropy= -0.627411925245E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 5) ---------------------------------------
eigenvalue-minimisations : 4425
total energy-change (2. order) :-0.4724843E-04 (-0.2322407E-03)
number of electron 378.9999896 magnetization
augmentation part 18.7093573 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2526
2.2957 0.8686 0.9231 0.9231
free energy = -0.627467595932E+03 energy without entropy= -0.627411973600E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 6) ---------------------------------------
eigenvalue-minimisations : 4389
total energy-change (2. order) : 0.4257638E-04 (-0.9520795E-04)
number of electron 378.9999896 magnetization
augmentation part 18.7091501 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2521
2.2988 1.0041 1.0041 0.9766 0.9766
free energy = -0.627467553356E+03 energy without entropy= -0.627411931517E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 7) ---------------------------------------
eigenvalue-minimisations : 4371
total energy-change (2. order) : 0.9048050E-05 (-0.1018749E-04)
number of electron 378.9999896 magnetization
augmentation part 18.7094476 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3234
2.5775 1.3588 1.3048 0.8159 0.9416 0.9416
free energy = -0.627467544307E+03 energy without entropy= -0.627411922385E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.2582743E-05 (-0.2033427E-05)
number of electron 378.9999896 magnetization
augmentation part 18.7094476 magnetization
free energy = -0.627467541725E+03 energy without entropy= -0.627411919946E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7089 0.6991 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.5817 2 -84.8935 3 -86.6741 4 -86.0515 5 -86.3547
6 -85.9445 7 -86.4440 8 -87.0417 9 -86.5322 10 -87.0781
11 -86.9434 12 -86.2742 13 -86.5434 14 -85.8333 15 -86.6035
16 -86.5459 17 -86.3672 18 -86.7648 19 -85.8267 20 -86.5343
21 -85.8743 22 -86.9415 23 -86.6581 24 -86.8334 25 -86.2240
26 -72.9701 27 -72.9177 28 -72.5830 29 -72.3525 30 -72.6250
31 -72.6897 32 -72.8970 33 -72.9835 34 -72.5915 35 -72.4995
36 -72.6165 37 -72.9238 38 -72.5541 39 -72.7133 40 -72.9035
41 -72.7343 42 -72.1547 43 -72.7399 44 -72.7494 45 -72.6345
46 -72.8178 47 -72.8842 48 -73.1297 49 -72.2052 50 -72.6179
51 -72.8941 52 -72.6918 53 -72.7407 54 -72.7488 55 -72.9659
56 -72.9604 57 -65.4464 58 -64.8532 59 -64.9634 60 -64.7774
61 -64.8369 62 -65.2729 63 -64.5842 64 -65.3925 65 -50.0356
66 -50.6160 67 -50.1680 68 -50.8410 69 -49.9442 70 -49.8141
71 -50.3226 72 -30.9982 73 -36.2560 74 -35.7013 75 -35.9158
76 -35.7044 77 -35.7435 78 -36.0919 79 -35.5109 80 -35.8042
81 -34.4951 82 -34.4635 83 -33.8331 84 -34.4485 85 -34.3211
86 -34.4480 87 -34.3961 88 -34.3202 89 -34.2354 90 -34.2970
91 -34.0711 92 -34.2816 93 -35.9600 94 -35.9522
E-fermi : 4.3568 XC(G=0): -9.0547 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2588 2.00000
2 -18.0503 2.00000
3 -17.9694 2.00000
4 -17.7650 2.00000
5 -17.6591 2.00000
6 -17.6326 2.00000
7 -17.4446 2.00000
8 -17.4014 2.00000
9 -17.3410 2.00000
10 -17.1829 2.00000
11 -17.1503 2.00000
12 -17.1470 2.00000
13 -17.0950 2.00000
14 -16.9859 2.00000
15 -16.8593 2.00000
16 -16.8152 2.00000
17 -16.7679 2.00000
18 -16.7220 2.00000
19 -16.6715 2.00000
20 -16.6040 2.00000
21 -16.5737 2.00000
22 -16.5262 2.00000
23 -16.4856 2.00000
24 -16.4254 2.00000
25 -16.4000 2.00000
26 -16.3626 2.00000
27 -16.3291 2.00000
28 -16.2294 2.00000
29 -16.1940 2.00000
30 -16.1580 2.00000
31 -15.8751 2.00000
32 -14.1110 2.00000
33 -13.4217 2.00000
34 -13.4035 2.00000
35 -13.3578 2.00000
36 -13.0582 2.00000
37 -12.8564 2.00000
38 -12.8552 2.00000
39 -12.4868 2.00000
40 -11.4128 2.00000
41 -9.9780 2.00000
42 -9.9508 2.00000
43 -9.5607 2.00000
44 -9.4526 2.00000
45 -9.2102 2.00000
46 -8.5680 2.00000
47 -7.7034 2.00000
48 -7.4469 2.00000
49 -7.0082 2.00000
50 -6.8858 2.00000
51 -6.7764 2.00000
52 -6.7245 2.00000
53 -6.6396 2.00000
54 -6.4875 2.00000
55 -6.3978 2.00000
56 -6.2613 2.00000
57 -6.1816 2.00000
58 -5.9240 2.00000
59 -5.8106 2.00000
60 -5.7031 2.00000
61 -5.5295 2.00000
62 -5.5049 2.00000
63 -5.3471 2.00000
64 -5.1713 2.00000
65 -4.9641 2.00000
66 -4.8906 2.00000
67 -4.8526 2.00000
68 -4.8062 2.00000
69 -4.7052 2.00000
70 -4.6394 2.00000
71 -4.5727 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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26.219 36.588 0.011 0.020 -0.001 0.021 0.037 -0.002
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -3924.12550 -4345.30955 -3601.91210 254.76297 -120.25041 31.64840
Hartree 2714.43114 2460.28255 2951.71283 -108.73131 -63.46757 27.95830
E(xc) -1641.36921 -1641.36854 -1641.96748 0.45892 -0.25700 -0.02196
Local -4025.77709 -3349.51964 -4583.25634 -109.43432 181.89757 -56.11712
n-local -99.70981 -108.29883 -98.98207 16.29028 -2.33734 -1.44647
augment 89.57525 91.23661 87.71576 -3.67881 -0.53971 -0.19367
Kinetic 6403.50235 6427.42170 6410.66723 -65.13761 9.79287 -3.24858
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.0951976 11.8219524 1.3554949 -15.4698800 4.8384057 -1.4210999
in kB -9.3114485 18.0600382 2.0707485 -23.6328667 7.3914857 -2.1709712
external PRESSURE = 3.6064461 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+01 0.445E+02 0.349E+02 -.106E+02 -.452E+02 -.303E+02 0.799E+01 0.815E+00 -.466E+01 0.625E-02 -.467E-02 -.372E-02
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0.205E+02 -.739E+02 0.384E+02 -.155E+02 0.792E+02 -.278E+02 -.480E+01 -.532E+01 -.106E+02 -.553E-04 -.542E-02 0.113E-02
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0.429E+02 0.456E+02 -.150E+01 -.444E+02 -.403E+02 0.530E+01 0.128E+01 -.513E+01 -.399E+01 -.230E-02 0.403E-02 -.189E-02
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0.121E+02 -.136E+02 0.983E+01 -.695E+01 0.104E+02 -.656E+01 -.513E+01 0.318E+01 -.333E+01 0.385E-04 0.603E-02 -.228E-02
0.125E+02 -.825E+02 -.963E+02 -.642E+01 0.758E+02 0.104E+03 -.630E+01 0.684E+01 -.757E+01 -.195E-03 -.122E-02 0.218E-02
-.261E+01 0.182E+02 -.809E+00 -.156E+00 -.190E+02 0.361E+01 0.281E+01 0.793E+00 -.280E+01 0.120E-02 0.745E-03 0.186E-02
0.903E+02 -.471E+02 0.174E+02 -.108E+03 0.460E+02 -.268E+02 0.180E+02 0.964E+00 0.951E+01 -.108E-02 0.200E-02 -.119E-02
0.120E+02 -.242E+02 0.212E+02 -.169E+02 0.211E+02 -.244E+02 0.490E+01 0.312E+01 0.312E+01 0.122E-02 0.123E-02 -.170E-02
0.899E+02 -.193E+02 0.273E+02 -.924E+02 0.154E+02 -.319E+02 0.247E+01 0.379E+01 0.450E+01 -.108E-02 0.106E-02 0.592E-03
0.803E+01 0.269E+02 0.728E+00 -.555E+01 -.277E+02 -.212E+01 -.258E+01 0.670E+00 0.135E+01 0.135E-02 0.158E-02 -.102E-03
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0.790E+01 0.487E+02 0.197E+02 -.912E+01 -.457E+02 -.193E+02 0.123E+01 -.304E+01 -.349E+00 -.247E-03 -.315E-02 0.111E-02
-.214E+01 -.307E+02 -.131E+02 0.203E+01 0.308E+02 0.128E+02 0.141E+00 0.543E-01 0.148E+00 -.877E-03 0.198E-02 0.183E-02
0.445E+02 -.240E+02 0.350E+02 -.506E+02 0.256E+02 -.379E+02 0.614E+01 -.169E+01 0.286E+01 0.885E-04 -.128E-02 0.963E-04
-.284E+02 -.362E+02 0.248E+01 0.312E+02 0.423E+02 -.335E+01 -.289E+01 -.610E+01 0.819E+00 0.411E-03 -.138E-03 0.407E-03
0.171E+02 0.633E+02 0.325E+02 -.173E+02 -.688E+02 -.362E+02 0.279E+00 0.570E+01 0.384E+01 -.575E-03 0.138E-03 -.429E-03
-.616E+02 0.306E+02 0.299E+02 0.668E+02 -.332E+02 -.335E+02 -.526E+01 0.258E+01 0.369E+01 -.227E-03 -.130E-02 -.523E-03
0.283E+02 0.232E+02 -.408E+02 -.329E+02 -.259E+02 0.457E+02 0.450E+01 0.274E+01 -.481E+01 -.213E-03 0.140E-02 -.353E-03
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0.399E+02 -.321E+02 0.108E+02 -.446E+02 0.371E+02 -.105E+02 0.480E+01 -.514E+01 -.318E+00 0.381E-03 0.133E-02 -.370E-03
0.161E+02 -.496E+02 -.437E+02 -.184E+02 0.548E+02 0.475E+02 0.243E+01 -.538E+01 -.392E+01 -.400E-03 -.445E-03 0.779E-03
-.868E+01 0.179E+02 0.408E+02 0.958E+01 -.196E+02 -.457E+02 -.923E+00 0.170E+01 0.495E+01 0.302E-03 -.193E-04 0.359E-03
0.552E+01 -.425E+02 -.231E+02 -.518E+01 0.459E+02 0.268E+02 -.348E+00 -.347E+01 -.374E+01 0.304E-03 0.100E-02 -.328E-03
0.163E+02 -.203E+02 0.377E+02 -.181E+02 0.233E+02 -.421E+02 0.181E+01 -.285E+01 0.449E+01 -.409E-04 -.305E-04 -.530E-04
0.328E+02 -.105E+02 0.164E+02 -.372E+02 0.131E+02 -.183E+02 0.438E+01 -.265E+01 0.186E+01 0.479E-03 0.716E-03 -.851E-04
-.158E+02 -.556E+01 -.377E+02 0.176E+02 0.632E+01 0.427E+02 -.188E+01 -.804E+00 -.499E+01 0.390E-03 0.835E-04 -.261E-03
-.260E+02 0.298E+02 -.174E+02 0.301E+02 -.329E+02 0.193E+02 -.400E+01 0.298E+01 -.207E+01 0.135E-04 -.387E-03 0.483E-03
-.275E+02 -.228E+02 -.810E+01 0.317E+02 0.260E+02 0.938E+01 -.428E+01 -.321E+01 -.129E+01 0.471E-03 0.618E-03 0.555E-03
-.362E+02 0.164E+02 0.681E+01 0.412E+02 -.180E+02 -.684E+01 -.503E+01 0.155E+01 -.497E-02 0.306E-03 0.832E-04 -.359E-03
0.501E+02 0.447E+01 -.273E+02 -.548E+02 -.588E+01 0.300E+02 0.461E+01 0.142E+01 -.269E+01 -.272E-03 0.472E-03 0.393E-03
0.110E+02 0.320E+02 -.187E+02 -.128E+02 -.364E+02 0.216E+02 0.171E+01 0.436E+01 -.295E+01 0.352E-03 -.299E-03 0.316E-03
-.742E+00 -.455E+02 0.184E+02 -.121E+01 0.504E+02 -.202E+02 0.191E+01 -.498E+01 0.179E+01 0.314E-03 0.672E-03 -.404E-03
0.272E+02 0.324E+02 0.297E+02 -.299E+02 -.355E+02 -.332E+02 0.266E+01 0.311E+01 0.350E+01 -.930E-04 -.300E-03 0.413E-03
0.147E+02 -.211E+02 -.378E+02 -.149E+02 0.213E+02 0.424E+02 0.423E+00 -.296E+00 -.459E+01 -.197E-03 0.352E-03 -.489E-03
-.276E+02 -.712E+01 0.284E+02 0.317E+02 0.689E+01 -.310E+02 -.413E+01 0.249E+00 0.262E+01 -.953E-04 0.464E-03 -.311E-03
-----------------------------------------------------------------------------------------------
0.702E+02 -.106E+03 -.264E+02 -.121E-12 -.282E-12 0.366E-12 -.702E+02 0.106E+03 0.265E+02 0.115E-01 0.251E-01 0.913E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.23222 6.54187 8.57788 0.005865 -0.163922 0.131025
7.92008 5.45232 8.14693 0.069168 -0.001700 -0.063223
3.68910 4.70129 0.30478 0.198844 0.029131 0.075116
2.12916 8.24959 2.70750 0.042770 -0.002176 0.084578
6.96546 8.42126 0.30338 -0.081102 0.120924 -0.030840
6.17655 5.67952 6.72661 -0.146101 0.204843 -0.108254
2.21877 1.30108 5.04007 0.127051 -0.176430 0.355059
5.30548 4.43093 2.97596 -0.202650 -0.046433 0.176149
5.45423 1.06559 9.44035 -0.052891 -0.019884 -0.023763
0.32494 4.93692 5.47228 -0.065726 0.125205 0.100473
4.37529 0.01360 6.94566 -0.185055 0.167133 -0.235654
2.19393 2.50691 9.83485 0.005452 0.047357 -0.045292
10.09971 1.16008 8.89094 0.006897 -0.054924 0.043946
8.58949 8.89959 4.22995 0.066981 0.003297 -0.132985
6.08903 1.64461 2.10606 -0.098332 0.004559 0.027497
9.92152 7.06651 0.74296 0.055735 0.083240 -0.081855
8.82033 3.44979 7.29889 0.096407 0.342158 0.057992
6.12327 2.43645 6.95136 -0.073531 -0.008921 0.056619
1.43773 2.11788 2.38401 -0.147833 -0.022673 0.097271
5.81012 8.27455 5.37565 0.081001 0.203140 -0.001373
0.30986 9.53818 6.48590 0.035536 0.287886 0.017972
5.02470 8.90314 2.55032 -0.090696 -0.103885 -0.014222
0.25429 6.97353 7.82322 0.145865 0.086694 0.118159
8.25254 5.91605 3.27283 0.006102 0.147739 0.261024
9.29422 1.28283 1.80016 0.101925 -0.014444 -0.010053
6.25704 7.48913 9.33433 -0.067902 -0.084758 -0.089528
4.92531 4.70390 1.38376 -0.149990 0.070980 0.022397
2.03414 0.95085 3.44512 0.029519 0.094149 -0.167740
2.33304 1.65727 1.06456 0.093934 -0.056267 -0.030554
3.59169 3.33607 9.48931 -0.062393 -0.021258 0.062149
6.06884 8.06464 1.62938 -0.024064 0.015278 0.040155
6.30143 6.74181 5.50894 -0.045508 -0.066899 -0.112344
4.20279 0.39084 8.54437 0.043906 0.032544 0.004620
5.14457 1.67340 0.75459 0.035447 -0.044064 0.066009
8.16867 7.53142 3.46597 0.004044 -0.213404 -0.126755
6.03997 2.34134 8.58290 0.037312 0.015139 -0.014458
5.47232 1.08853 6.36686 -0.070297 0.075150 -0.005850
0.50031 6.68029 9.44211 -0.021528 0.044529 -0.152860
1.55685 1.48270 8.73064 -0.049367 0.000483 0.041568
1.66665 4.82310 4.55196 0.250564 -0.169326 0.008792
3.93239 4.75946 3.87613 0.061872 -0.170530 -0.126843
8.78542 6.89294 7.67502 0.032324 0.079241 0.063414
1.03133 7.80066 1.53890 -0.062493 0.002110 -0.000046
7.71662 2.45658 6.54527 -0.114083 -0.194955 -0.110672
9.35248 2.58563 8.58939 -0.003946 0.058836 0.159086
6.72102 5.24843 3.24713 0.091650 -0.006517 0.001571
4.85374 8.27427 4.05086 -0.063573 0.041134 -0.075337
4.93872 8.63129 6.76886 0.171581 -0.155113 -0.032643
9.83819 8.61326 5.26866 -0.036472 -0.054276 -0.098949
3.51657 8.80825 1.90342 -0.010870 -0.005808 -0.056847
5.76429 0.18618 2.76689 0.009073 0.021070 -0.048403
0.81314 5.82344 6.77914 -0.042428 -0.174750 -0.100168
10.01811 3.51236 6.14561 0.105390 0.092509 -0.007457
9.20474 5.38827 4.54511 0.013475 0.058201 -0.053226
2.91399 2.81463 5.04213 -0.065846 0.026074 0.033840
9.74182 0.70963 0.28529 0.080029 0.074905 0.188690
3.85662 6.10843 9.47467 0.124300 0.008335 0.022547
8.65328 8.20072 0.48639 0.207159 -0.053649 0.105622
3.19428 0.05962 5.73228 -0.210755 0.122666 -0.196113
1.24466 8.36103 7.35326 -0.068703 -0.231717 0.113527
5.58035 2.76924 3.27399 0.046825 -0.043889 -0.082026
7.73462 2.01785 1.63657 -0.148585 0.060280 -0.113895
0.78932 0.94808 5.89354 0.043026 0.051216 -0.064832
2.10917 4.67956 0.96350 -0.264500 0.163487 0.209070
6.81281 10.03043 9.58949 0.037275 0.054049 -0.002466
5.37408 4.02716 6.37708 0.092822 -0.151482 0.135596
9.30669 0.09563 3.20030 0.035773 0.025600 -0.128918
1.14656 3.97128 0.10119 0.003275 -0.161492 -0.098613
9.33922 10.04882 7.82676 -0.097930 -0.065577 -0.046416
7.18502 9.45801 5.24832 -0.075104 0.000340 0.016539
9.23013 5.60265 1.71059 0.013863 -0.056582 0.034197
2.85475 4.10089 4.48442 0.030150 0.092037 -0.155101
2.96023 6.34099 9.03115 0.000305 -0.034229 0.024455
9.08810 9.12826 0.35441 -0.010126 -0.016947 -0.049629
3.14898 9.36179 5.16287 0.060606 0.139810 0.141136
2.01290 7.96724 6.79645 -0.040187 0.036922 0.038722
4.92367 2.37614 3.95029 -0.095432 0.028807 0.067041
7.69993 2.68809 0.85490 0.035888 -0.035622 0.041447
0.07133 1.67547 5.94398 0.047080 -0.102752 -0.041041
1.74888 5.46364 1.51394 0.143109 -0.198080 -0.062788
6.99704 9.68028 8.56129 -0.023254 0.004371 0.063957
9.36914 0.85864 4.00975 -0.007080 -0.012131 0.002814
0.80608 4.52920 9.38115 0.011262 0.091337 0.059521
8.45374 0.41345 7.45351 0.009810 -0.007808 -0.031117
7.56226 9.61531 6.26327 -0.034616 -0.048200 -0.016712
-0.10642 5.00172 2.12148 0.104612 -0.124556 -0.141888
7.66130 0.51207 9.84416 -0.038772 -0.007255 -0.010112
0.20046 9.92007 3.17845 0.008425 -0.067764 -0.042316
0.24845 3.67871 0.65547 -0.065453 0.014697 0.030332
9.01587 9.18755 8.41607 -0.052485 -0.027991 -0.000698
6.81959 0.26032 4.88991 -0.039636 -0.044906 -0.024409
8.68764 4.96220 0.99731 -0.079492 0.056541 -0.004870
5.47623 4.16494 7.51271 0.210120 -0.104458 0.044396
6.40263 4.01280 5.89803 0.015385 0.024274 0.026061
-----------------------------------------------------------------------------------
total drift: 0.049836 -0.041771 0.104843
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -627.4675417247 eV
energy without entropy= -627.4119199457 energy(sigma->0) = -627.44900113
d Force = 0.2149387E-01[ 0.363E-02, 0.394E-01] d Energy = 0.2144889E-01 0.450E-04
d Force =-0.4328690E+01[-0.420E+01,-0.446E+01] d Ewald =-0.4328859E+01 0.169E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.1157228E-01 (-0.1712370E+01)
number of electron 378.9999885 magnetization
augmentation part 18.7148881 magnetization
free energy = -0.627479116590E+03 energy without entropy= -0.627423495028E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 2) ---------------------------------------
eigenvalue-minimisations : 4389
total energy-change (2. order) :-0.3349873E-01 (-0.3791490E-01)
number of electron 378.9999885 magnetization
augmentation part 18.7157536 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8418
0.8418
free energy = -0.627512615324E+03 energy without entropy= -0.627456992663E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 3) ---------------------------------------
eigenvalue-minimisations : 4470
total energy-change (2. order) : 0.2202725E-02 (-0.6528025E-03)
number of electron 378.9999885 magnetization
augmentation part 18.7143163 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4464
1.0107 1.8821
free energy = -0.627510412599E+03 energy without entropy= -0.627454789658E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 4) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) : 0.8790297E-03 (-0.6791530E-03)
number of electron 378.9999885 magnetization
augmentation part 18.7137220 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2691
2.0720 0.9199 0.8154
free energy = -0.627509533569E+03 energy without entropy= -0.627453910692E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 5) ---------------------------------------
eigenvalue-minimisations : 4470
total energy-change (2. order) :-0.1509819E-04 (-0.1473439E-03)
number of electron 378.9999885 magnetization
augmentation part 18.7137115 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2646
2.3185 0.8424 0.9488 0.9488
free energy = -0.627509548668E+03 energy without entropy= -0.627453926226E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 6) ---------------------------------------
eigenvalue-minimisations : 4407
total energy-change (2. order) : 0.1376086E-04 (-0.5830617E-04)
number of electron 378.9999885 magnetization
augmentation part 18.7135298 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2478
2.3234 1.0003 1.0003 0.9576 0.9576
free energy = -0.627509534907E+03 energy without entropy= -0.627453912765E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 7) ---------------------------------------
eigenvalue-minimisations : 4209
total energy-change (2. order) : 0.6275353E-05 (-0.6318923E-05)
number of electron 378.9999885 magnetization
augmentation part 18.7135298 magnetization
free energy = -0.627509528631E+03 energy without entropy= -0.627453906406E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7089 0.6991 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.5614 2 -84.9131 3 -86.6688 4 -86.0574 5 -86.3629
6 -85.9375 7 -86.4585 8 -87.0482 9 -86.5238 10 -87.0948
11 -86.9823 12 -86.2521 13 -86.5563 14 -85.8368 15 -86.5753
16 -86.5395 17 -86.3821 18 -86.7408 19 -85.8073 20 -86.5152
21 -85.9061 22 -86.9189 23 -86.6491 24 -86.8182 25 -86.2124
26 -72.9655 27 -72.9143 28 -72.5483 29 -72.3246 30 -72.6045
31 -72.6857 32 -72.8883 33 -72.9985 34 -72.5712 35 -72.4977
36 -72.5877 37 -72.9263 38 -72.5616 39 -72.7117 40 -72.9366
41 -72.7730 42 -72.1497 43 -72.7406 44 -72.7084 45 -72.6253
46 -72.8048 47 -72.8698 48 -73.1203 49 -72.2103 50 -72.6285
51 -72.8721 52 -72.7032 53 -72.7631 54 -72.7574 55 -72.9718
56 -72.9680 57 -65.4415 58 -64.8551 59 -65.0114 60 -64.7923
61 -64.8298 62 -65.2435 63 -64.6129 64 -65.3887 65 -50.0334
66 -50.6310 67 -50.1678 68 -50.8366 69 -49.9541 70 -49.8116
71 -50.3105 72 -31.0028 73 -36.2537 74 -35.7217 75 -35.9690
76 -35.7164 77 -35.7280 78 -36.0802 79 -35.5557 80 -35.8611
81 -34.4936 82 -34.4690 83 -33.8282 84 -34.4614 85 -34.3170
86 -34.4328 87 -34.3965 88 -34.3231 89 -34.2235 90 -34.3169
91 -34.0737 92 -34.2614 93 -35.9505 94 -35.9326
E-fermi : 4.3698 XC(G=0): -9.0538 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2525 2.00000
2 -18.0775 2.00000
3 -17.9646 2.00000
4 -17.7603 2.00000
5 -17.6639 2.00000
6 -17.6249 2.00000
7 -17.4392 2.00000
8 -17.3971 2.00000
9 -17.3338 2.00000
10 -17.1783 2.00000
11 -17.1508 2.00000
12 -17.1431 2.00000
13 -17.0912 2.00000
14 -16.9792 2.00000
15 -16.8639 2.00000
16 -16.8123 2.00000
17 -16.7734 2.00000
18 -16.7152 2.00000
19 -16.6615 2.00000
20 -16.5981 2.00000
21 -16.5732 2.00000
22 -16.5297 2.00000
23 -16.4998 2.00000
24 -16.4145 2.00000
25 -16.3981 2.00000
26 -16.3478 2.00000
27 -16.3222 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 -3923.96172 -4336.30607 -3608.01013 257.78221 -116.96930 28.59829
Hartree 2714.79659 2464.99256 2949.68540 -106.75358 -60.96626 26.22598
E(xc) -1641.46033 -1641.46481 -1642.07174 0.45806 -0.22952 -0.03801
Local -4026.31021 -3362.82562 -4575.32863 -114.51953 176.09743 -51.55515
n-local -100.08229 -108.24700 -99.36481 16.37358 -2.66124 -1.32722
augment 89.59397 91.23485 87.77462 -3.68805 -0.53705 -0.18967
Kinetic 6404.08444 6427.72732 6411.39504 -65.31625 9.65372 -2.98103
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.9618732 12.4888840 1.4574174 -15.6635519 4.3877745 -1.2668147
in kB -9.1077728 19.0788894 2.2264524 -23.9287333 6.7030701 -1.9352744
external PRESSURE = 4.0658563 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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-.339E+02 0.133E+02 0.128E+03 0.447E+02 -.292E+02 -.148E+03 -.108E+02 0.159E+02 0.199E+02 -.223E-02 -.354E-02 -.172E-02
0.387E+02 -.107E+03 -.870E+02 -.434E+02 0.118E+03 0.105E+03 0.475E+01 -.113E+02 -.178E+02 0.202E-02 0.627E-02 -.630E-02
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0.145E+03 0.102E+03 -.193E+02 -.166E+03 -.115E+03 0.224E+02 0.208E+02 0.131E+02 -.314E+01 -.668E-02 0.152E-02 0.301E-02
0.840E+02 0.144E+03 -.998E+02 -.879E+02 -.164E+03 0.118E+03 0.390E+01 0.203E+02 -.186E+02 -.259E-02 -.833E-02 -.904E-02
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0.982E+02 0.356E+02 0.112E+03 -.107E+03 -.298E+02 -.137E+03 0.834E+01 -.579E+01 0.243E+02 -.919E-03 -.751E-02 0.869E-03
-.283E+02 -.342E+02 -.593E+02 0.357E+02 0.337E+02 0.767E+02 -.733E+01 0.522E+00 -.174E+02 -.544E-02 -.323E-02 -.164E-04
-.161E+03 0.591E+01 -.225E+02 0.180E+03 -.106E+02 0.269E+02 -.195E+02 0.454E+01 -.441E+01 0.373E-02 -.253E-02 -.622E-03
-.358E+02 0.499E+02 0.509E+02 0.467E+02 -.728E+02 -.575E+02 -.108E+02 0.229E+02 0.661E+01 0.110E-01 0.512E-02 0.235E-02
0.174E+01 0.445E+02 0.353E+02 -.933E+01 -.453E+02 -.308E+02 0.765E+01 0.868E+00 -.448E+01 0.136E-01 0.223E-02 0.352E-02
-.327E+02 -.127E+02 -.927E+02 0.475E+02 0.957E+01 0.105E+03 -.149E+02 0.313E+01 -.122E+02 0.224E-02 0.676E-02 0.990E-02
-.297E+02 0.499E+02 -.609E+02 0.317E+02 -.660E+02 0.632E+02 -.190E+01 0.162E+02 -.216E+01 0.170E-02 -.299E-02 -.283E-02
0.208E+02 -.738E+02 0.385E+02 -.159E+02 0.793E+02 -.278E+02 -.481E+01 -.549E+01 -.107E+02 0.275E-02 -.234E-02 0.266E-03
-.150E+02 0.349E+02 -.111E+02 0.117E+02 -.422E+02 0.133E+02 0.330E+01 0.731E+01 -.217E+01 0.614E-02 -.232E-02 -.125E-02
0.422E+02 0.463E+02 -.199E+01 -.437E+02 -.412E+02 0.584E+01 0.145E+01 -.504E+01 -.388E+01 -.697E-02 0.580E-02 -.148E-02
-.124E+03 0.102E+01 -.574E+02 0.127E+03 0.938E+01 0.738E+02 -.253E+01 -.105E+02 -.164E+02 0.476E-03 -.514E-02 -.309E-03
-.632E+02 -.435E+01 -.542E+02 0.746E+02 0.665E+01 0.563E+02 -.113E+02 -.236E+01 -.214E+01 -.913E-02 0.730E-03 0.312E-02
-.627E+02 -.875E+02 -.485E+02 0.637E+02 0.846E+02 0.582E+02 -.104E+01 0.291E+01 -.978E+01 -.250E-02 -.615E-03 -.228E-02
0.127E+02 -.133E+02 0.102E+02 -.754E+01 0.102E+02 -.707E+01 -.506E+01 0.318E+01 -.321E+01 0.354E-02 0.557E-02 0.671E-03
0.122E+02 -.820E+02 -.957E+02 -.601E+01 0.751E+02 0.103E+03 -.623E+01 0.680E+01 -.743E+01 -.392E-02 0.171E-02 0.739E-02
-.249E+01 0.182E+02 -.598E+00 -.280E+00 -.189E+02 0.339E+01 0.279E+01 0.742E+00 -.280E+01 -.376E-04 -.111E-02 -.230E-02
0.903E+02 -.470E+02 0.171E+02 -.108E+03 0.459E+02 -.263E+02 0.178E+02 0.107E+01 0.929E+01 -.407E-03 0.933E-03 0.272E-02
0.118E+02 -.241E+02 0.207E+02 -.167E+02 0.210E+02 -.239E+02 0.492E+01 0.310E+01 0.320E+01 0.301E-02 -.347E-02 -.124E-02
0.893E+02 -.199E+02 0.279E+02 -.917E+02 0.159E+02 -.325E+02 0.238E+01 0.387E+01 0.458E+01 0.153E-03 -.371E-03 -.254E-02
0.816E+01 0.266E+02 0.876E+00 -.570E+01 -.273E+02 -.229E+01 -.249E+01 0.693E+00 0.142E+01 0.266E-02 -.661E-03 -.515E-02
-.287E+02 -.301E+02 -.488E+01 0.291E+02 0.288E+02 0.283E+01 -.361E+00 0.132E+01 0.204E+01 -.180E-02 -.157E-02 0.134E-02
0.833E+01 0.488E+02 0.198E+02 -.954E+01 -.458E+02 -.193E+02 0.120E+01 -.302E+01 -.358E+00 0.568E-03 -.702E-03 -.137E-02
-.260E+01 -.307E+02 -.152E+02 0.247E+01 0.306E+02 0.149E+02 0.151E+00 -.237E-01 0.188E+00 -.194E-02 0.195E-02 0.684E-02
0.445E+02 -.239E+02 0.353E+02 -.506E+02 0.256E+02 -.382E+02 0.612E+01 -.169E+01 0.290E+01 -.585E-03 -.790E-04 -.129E-02
-.283E+02 -.364E+02 0.302E+01 0.313E+02 0.425E+02 -.394E+01 -.289E+01 -.614E+01 0.877E+00 0.974E-03 -.397E-03 -.379E-03
0.169E+02 0.633E+02 0.326E+02 -.171E+02 -.689E+02 -.363E+02 0.238E+00 0.574E+01 0.385E+01 -.767E-03 -.149E-03 0.539E-03
-.616E+02 0.304E+02 0.299E+02 0.668E+02 -.330E+02 -.336E+02 -.525E+01 0.256E+01 0.370E+01 -.185E-03 -.778E-03 -.453E-03
0.282E+02 0.233E+02 -.406E+02 -.328E+02 -.260E+02 0.454E+02 0.450E+01 0.272E+01 -.478E+01 -.134E-02 0.525E-03 0.143E-02
-.723E+01 -.594E+02 0.397E+02 0.707E+01 0.640E+02 -.450E+02 0.182E+00 -.454E+01 0.523E+01 0.305E-04 0.171E-03 -.313E-03
0.402E+02 -.323E+02 0.110E+02 -.451E+02 0.374E+02 -.108E+02 0.484E+01 -.517E+01 -.302E+00 0.136E-02 0.537E-03 0.403E-03
0.163E+02 -.496E+02 -.444E+02 -.188E+02 0.550E+02 0.485E+02 0.246E+01 -.544E+01 -.406E+01 0.397E-03 0.357E-04 0.870E-03
-.866E+01 0.179E+02 0.409E+02 0.957E+01 -.197E+02 -.458E+02 -.927E+00 0.171E+01 0.495E+01 0.184E-03 -.254E-03 -.808E-03
0.547E+01 -.425E+02 -.232E+02 -.513E+01 0.459E+02 0.269E+02 -.343E+00 -.347E+01 -.374E+01 0.101E-02 0.179E-03 0.134E-02
0.162E+02 -.205E+02 0.375E+02 -.180E+02 0.234E+02 -.419E+02 0.180E+01 -.287E+01 0.446E+01 0.140E-03 0.110E-03 -.156E-02
0.329E+02 -.105E+02 0.164E+02 -.373E+02 0.131E+02 -.183E+02 0.440E+01 -.267E+01 0.187E+01 0.972E-03 -.179E-03 -.660E-03
-.158E+02 -.555E+01 -.377E+02 0.176E+02 0.631E+01 0.427E+02 -.187E+01 -.806E+00 -.499E+01 0.325E-03 -.133E-03 0.337E-03
-.256E+02 0.300E+02 -.174E+02 0.297E+02 -.331E+02 0.193E+02 -.398E+01 0.301E+01 -.205E+01 0.842E-03 0.293E-03 0.713E-03
-.275E+02 -.228E+02 -.801E+01 0.318E+02 0.260E+02 0.930E+01 -.429E+01 -.322E+01 -.129E+01 0.411E-03 -.375E-03 -.726E-03
-.364E+02 0.164E+02 0.669E+01 0.414E+02 -.180E+02 -.672E+01 -.502E+01 0.157E+01 -.106E-01 0.570E-03 -.537E-03 0.407E-03
0.501E+02 0.447E+01 -.272E+02 -.547E+02 -.587E+01 0.299E+02 0.460E+01 0.142E+01 -.269E+01 0.625E-03 0.159E-03 -.442E-03
0.109E+02 0.320E+02 -.189E+02 -.127E+02 -.364E+02 0.218E+02 0.169E+01 0.437E+01 -.297E+01 0.897E-03 -.602E-03 -.792E-03
-.896E+00 -.457E+02 0.184E+02 -.104E+01 0.507E+02 -.203E+02 0.188E+01 -.500E+01 0.181E+01 -.521E-03 -.421E-03 0.101E-02
0.275E+02 0.321E+02 0.297E+02 -.302E+02 -.351E+02 -.332E+02 0.269E+01 0.308E+01 0.348E+01 0.330E-03 0.569E-03 -.560E-03
0.140E+02 -.212E+02 -.380E+02 -.142E+02 0.214E+02 0.426E+02 0.359E+00 -.305E+00 -.457E+01 -.151E-03 0.216E-03 -.142E-02
-.277E+02 -.725E+01 0.284E+02 0.318E+02 0.702E+01 -.309E+02 -.413E+01 0.233E+00 0.259E+01 -.676E-03 0.470E-03 0.141E-02
-----------------------------------------------------------------------------------------------
0.703E+02 -.106E+03 -.246E+02 0.387E-12 -.216E-12 -.114E-12 -.703E+02 0.106E+03 0.247E+02 0.114E-01 0.625E-02 0.220E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.23986 6.53106 8.58708 0.017365 -0.203634 0.085066
7.91615 5.45634 8.13524 0.057519 0.067070 -0.084544
3.68676 4.70153 0.31168 0.076049 -0.018144 0.052305
2.13001 8.24875 2.70662 0.016876 -0.003668 0.079217
6.96472 8.42205 0.30496 -0.043397 0.070098 0.017529
6.16905 5.68822 6.71969 -0.137475 0.228677 -0.047093
2.22141 1.30640 5.04685 0.010974 -0.087685 -0.011308
5.30714 4.42892 2.98438 -0.097757 0.003146 0.082902
5.45081 1.06267 9.43859 0.035241 0.103351 0.051430
0.33355 4.93831 5.47727 -0.109574 0.147641 0.011864
4.37075 0.01684 6.94236 -0.065829 0.047570 -0.138661
2.19039 2.50736 9.83534 0.043046 0.034583 -0.075725
10.09756 1.15978 8.88894 -0.013862 0.031945 0.015197
8.59077 8.89718 4.22719 -0.001001 0.010702 -0.132364
6.08454 1.64241 2.10259 -0.067096 0.025397 0.051293
9.92009 7.06535 0.74238 0.097216 -0.007793 -0.072784
8.82219 3.45410 7.29778 -0.043466 0.160014 0.027439
6.12116 2.43915 6.95151 0.041612 -0.133973 0.102156
1.43163 2.12235 2.38501 -0.110058 -0.049362 0.028435
5.80698 8.28125 5.37395 0.079817 0.097862 -0.100405
0.31117 9.54258 6.48266 0.018216 0.133924 0.019423
5.02103 8.90075 2.54639 -0.014589 -0.035656 0.040218
0.25477 6.97949 7.82615 0.036203 -0.001744 0.024014
8.25895 5.91336 3.27673 -0.003573 0.098349 0.116831
9.29471 1.27867 1.79694 -0.031169 0.091973 -0.011149
6.25733 7.49158 9.33375 -0.028182 -0.040533 -0.044883
4.91540 4.70614 1.39394 -0.057777 0.072386 0.117796
2.03380 0.95946 3.44378 0.054368 0.102591 0.029183
2.32400 1.65494 1.06134 0.063628 -0.056782 0.065161
3.59120 3.33326 9.49632 -0.068388 0.052086 0.069879
6.06846 8.06232 1.63278 0.052960 -0.015817 -0.064756
6.29634 6.74576 5.50016 -0.057670 -0.052515 -0.124644
4.20114 0.39173 8.54568 -0.021662 -0.031092 -0.139876
5.14047 1.67295 0.75374 0.013249 -0.072685 -0.022439
8.17124 7.52682 3.46565 0.008713 -0.150224 -0.105890
6.04083 2.34085 8.58368 0.000516 -0.030791 -0.001310
5.47286 1.08917 6.36840 -0.136286 0.035246 -0.025325
0.49897 6.68223 9.43863 -0.010422 0.037550 -0.002740
1.55473 1.48620 8.72682 -0.075915 -0.013775 0.037746
1.68092 4.82593 4.56335 0.115252 -0.066162 0.045799
3.94533 4.76425 3.89446 0.102966 -0.100100 -0.147473
8.78341 6.90042 7.67544 0.071598 0.044059 0.077672
1.02888 7.79287 1.54331 -0.021102 0.024020 0.009036
7.71587 2.45079 6.54396 -0.001120 -0.057148 -0.040686
9.34950 2.58929 8.59031 0.029786 0.001756 0.162805
6.72959 5.24169 3.24881 0.008560 -0.054349 0.010589
4.85045 8.27882 4.04814 -0.080134 0.035693 -0.016628
4.93804 8.62939 6.76479 0.041024 0.061160 0.033957
9.83930 8.61262 5.26477 0.031374 -0.000117 -0.018034
3.51695 8.80266 1.89887 -0.099917 -0.005180 -0.097400
5.76194 0.18404 2.76168 -0.006364 -0.003380 -0.035695
0.80981 5.82384 6.78446 -0.011905 -0.134317 -0.061712
10.02026 3.51517 6.14667 0.121992 0.060219 -0.017100
9.21726 5.38807 4.54146 0.063748 0.034986 0.011000
2.92062 2.81724 5.04079 -0.040820 0.033181 0.098905
9.73929 0.70810 0.28269 0.099855 0.060508 0.123639
3.86015 6.10764 9.48125 0.084469 -0.022706 0.040950
8.65567 8.19976 0.48858 0.044046 -0.055254 0.083904
3.18936 0.06379 5.72892 -0.068525 0.049835 -0.038492
1.24391 8.35986 7.35518 -0.055198 -0.060303 0.005892
5.57400 2.76569 3.27145 0.019288 -0.062621 -0.017833
7.72982 2.01550 1.63437 -0.031829 -0.019962 -0.050822
0.78823 0.95179 5.89033 0.091662 0.000928 -0.044847
2.10246 4.67822 0.97023 -0.061566 -0.048302 -0.000312
6.81217 10.03019 9.59094 0.019136 0.044628 -0.008344
5.38629 4.02803 6.38597 0.089621 -0.065487 0.099357
9.30603 0.09122 3.19257 0.025541 -0.021190 -0.060442
1.14461 3.96957 0.10015 -0.071621 -0.066769 -0.032320
9.33736 10.04940 7.82114 -0.032683 -0.026589 -0.001876
7.18342 9.45755 5.24558 0.027088 0.015077 -0.003199
9.22830 5.59759 1.70539 -0.012929 -0.040997 0.074574
2.86811 4.11219 4.49915 0.016334 -0.100983 -0.154864
2.96603 6.33935 9.03269 0.002935 -0.029296 0.019226
9.08721 9.12563 0.34850 0.028382 0.035512 -0.047872
3.15044 9.36675 5.16070 0.043968 0.096946 0.085319
2.01167 7.96732 6.79639 -0.042664 0.031383 0.050592
4.91499 2.37308 3.94765 -0.057789 0.037722 0.029596
7.69893 2.68650 0.85538 0.024236 0.002496 -0.004300
0.07061 1.67644 5.93798 -0.027054 -0.039889 -0.029707
1.74467 5.45205 1.52612 0.036791 -0.022848 0.044392
6.99707 9.67901 8.56355 -0.022901 -0.002026 0.051621
9.36783 0.85504 4.00163 0.002529 -0.017138 0.003724
0.80404 4.53260 9.38251 0.017776 0.072703 0.078212
8.45320 0.41349 7.44825 -0.031385 0.011299 -0.039673
7.55987 9.61518 6.26099 -0.033099 -0.050424 -0.024529
-0.11004 4.99033 2.11187 0.085347 -0.111065 -0.156500
7.65974 0.51196 9.84469 -0.029403 0.013488 -0.001837
0.19855 9.91186 3.17227 0.024076 -0.051775 -0.044457
0.24583 3.67562 0.65497 -0.046364 0.016608 -0.007980
9.01862 9.18935 8.41296 -0.078385 -0.055501 0.002255
6.82440 0.26057 4.88508 -0.056969 -0.013815 -0.029448
8.67624 4.96215 0.99345 -0.058609 0.072477 0.016867
5.50134 4.16851 7.52221 0.212705 -0.098987 0.019972
6.41637 4.01870 5.90601 -0.030172 0.001710 0.035335
-----------------------------------------------------------------------------------
total drift: 0.069712 0.005198 0.111844
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -627.5095286314 eV
energy without entropy= -627.4539064060 energy(sigma->0) = -627.49098789
d Force = 0.4192068E-01[ 0.282E-01, 0.556E-01] d Energy = 0.4198691E-01-0.662E-04
d Force =-0.3068924E+01[-0.300E+01,-0.314E+01] d Ewald =-0.3069173E+01 0.249E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.041987 1 .order -0.041921 -0.055650 -0.028192
(g-gl).g = 0.116E+00 g.g = 0.133E+00 gl.gl = 0.135E+00
g(Force) = 0.133E+00 g(Stress)= 0.000E+00 ortho = 0.779E-02
gamma = 0.85675
trial = 0.39908
opt step = 0.80883 (harmonic = 0.80883) maximal distance =0.05088863
next E = -627.523935 (d E = -0.05639)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) : 0.1788016E-01 (-0.1805056E+01)
number of electron 378.9999882 magnetization
augmentation part 18.7187506 magnetization
free energy = -0.627491654748E+03 energy without entropy= -0.627436034334E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 2) ---------------------------------------
eigenvalue-minimisations : 4407
total energy-change (2. order) :-0.3545446E-01 (-0.4013361E-01)
number of electron 378.9999882 magnetization
augmentation part 18.7198122 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8423
0.8423
free energy = -0.627527109205E+03 energy without entropy= -0.627471488224E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 3) ---------------------------------------
eigenvalue-minimisations : 4470
total energy-change (2. order) : 0.2318648E-02 (-0.6910879E-03)
number of electron 378.9999882 magnetization
augmentation part 18.7182551 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4438
1.0110 1.8765
free energy = -0.627524790557E+03 energy without entropy= -0.627469169202E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 4) ---------------------------------------
eigenvalue-minimisations : 4407
total energy-change (2. order) : 0.9303877E-03 (-0.7108216E-03)
number of electron 378.9999882 magnetization
augmentation part 18.7175288 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2702
2.0729 0.9175 0.8202
free energy = -0.627523860169E+03 energy without entropy= -0.627468238833E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 5) ---------------------------------------
eigenvalue-minimisations : 4470
total energy-change (2. order) :-0.1792360E-04 (-0.1552323E-03)
number of electron 378.9999882 magnetization
augmentation part 18.7175319 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2646
2.3197 0.8422 0.9483 0.9483
free energy = -0.627523878092E+03 energy without entropy= -0.627468257266E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 6) ---------------------------------------
eigenvalue-minimisations : 4407
total energy-change (2. order) : 0.1457488E-04 (-0.6062863E-04)
number of electron 378.9999882 magnetization
augmentation part 18.7173728 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2484
2.3266 0.9987 0.9987 0.9590 0.9590
free energy = -0.627523863518E+03 energy without entropy= -0.627468243042E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 7) ---------------------------------------
eigenvalue-minimisations : 4254
total energy-change (2. order) : 0.6776623E-05 (-0.6585133E-05)
number of electron 378.9999882 magnetization
augmentation part 18.7173728 magnetization
free energy = -0.627523856741E+03 energy without entropy= -0.627468236184E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7089 0.6991 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.5395 2 -84.9341 3 -86.6623 4 -86.0635 5 -86.3703
6 -85.9303 7 -86.4746 8 -87.0546 9 -86.5150 10 -87.1126
11 -87.0235 12 -86.2292 13 -86.5697 14 -85.8407 15 -86.5452
16 -86.5320 17 -86.3979 18 -86.7161 19 -85.7878 20 -86.4969
21 -85.9396 22 -86.8957 23 -86.6408 24 -86.8018 25 -86.2003
26 -72.9595 27 -72.9109 28 -72.5129 29 -72.2962 30 -72.5832
31 -72.6806 32 -72.8801 33 -73.0140 34 -72.5491 35 -72.4956
36 -72.5580 37 -72.9298 38 -72.5695 39 -72.7100 40 -72.9711
41 -72.8125 42 -72.1454 43 -72.7409 44 -72.6663 45 -72.6160
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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 -3923.80690 -4327.23679 -3614.23478 260.80397 -113.52721 25.51883
Hartree 2715.12964 2469.78701 2947.58988 -104.72907 -58.34425 24.45956
E(xc) -1641.54669 -1641.55757 -1642.17152 0.45769 -0.20086 -0.05435
Local -4026.77111 -3376.30307 -4567.18797 -119.67005 170.00905 -46.93177
n-local -100.42893 -108.13131 -99.70797 16.43851 -2.99739 -1.18875
augment 89.60787 91.22574 87.82906 -3.69662 -0.53365 -0.18607
Kinetic 6404.64629 6428.03783 6412.10655 -65.49528 9.51540 -2.71916
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.7921670 13.1995021 1.6009235 -15.8908566 3.9210945 -1.1017237
in kB -8.8485180 20.1644791 2.4456823 -24.2759798 5.9901372 -1.6830698
external PRESSURE = 4.5872145 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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0.278E+02 0.319E+02 0.297E+02 -.305E+02 -.348E+02 -.332E+02 0.273E+01 0.304E+01 0.346E+01 0.357E-03 0.618E-03 -.667E-03
0.134E+02 -.213E+02 -.383E+02 -.135E+02 0.215E+02 0.429E+02 0.293E+00 -.316E+00 -.455E+01 -.175E-03 0.218E-03 -.149E-02
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-----------------------------------------------------------------------------------------------
0.704E+02 -.106E+03 -.227E+02 0.533E-13 0.746E-13 0.192E-12 -.704E+02 0.106E+03 0.228E+02 0.117E-01 0.584E-02 0.242E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.24771 6.51995 8.59654 0.020858 -0.246355 0.026017
7.91211 5.46047 8.12324 0.048449 0.137153 -0.102386
3.68436 4.70177 0.31877 -0.059581 -0.075856 0.028263
2.13089 8.24789 2.70572 -0.009635 -0.006438 0.070812
6.96397 8.42286 0.30658 -0.007045 0.017815 0.063358
6.16134 5.69715 6.71259 -0.135984 0.252590 0.023051
2.22411 1.31185 5.05381 -0.106863 0.008687 -0.379174
5.30885 4.42686 2.99303 0.012505 0.052042 -0.013034
5.44730 1.05967 9.43679 0.125680 0.230094 0.123811
0.34240 4.93973 5.48238 -0.162207 0.161650 -0.082200
4.36610 0.02017 6.93897 0.054711 -0.069250 -0.042999
2.18675 2.50781 9.83584 0.091435 0.022104 -0.106111
10.09536 1.15948 8.88689 -0.032879 0.118949 -0.010129
8.59209 8.89471 4.22436 -0.075056 0.015349 -0.134180
6.07993 1.64015 2.09902 -0.025657 0.046757 0.080801
9.91863 7.06416 0.74177 0.137916 -0.100627 -0.062654
8.82410 3.45852 7.29664 -0.174959 -0.024087 -0.000122
6.11900 2.44192 6.95168 0.155090 -0.264882 0.150835
1.42537 2.12695 2.38603 -0.071487 -0.075827 -0.041941
5.80377 8.28812 5.37220 0.083171 0.008942 -0.203809
0.31252 9.54710 6.47934 0.000080 -0.018078 0.022305
5.01726 8.89830 2.54237 0.067755 0.038368 0.097764
0.25527 6.98560 7.82917 -0.080074 -0.093387 -0.074610
8.26552 5.91059 3.28074 -0.007482 0.037315 -0.022362
9.29521 1.27440 1.79365 -0.163049 0.194552 -0.027894
6.25763 7.49409 9.33315 0.008820 0.003174 -0.002119
4.90523 4.70843 1.40440 0.037646 0.072246 0.218475
2.03345 0.96830 3.44240 0.079176 0.107950 0.225341
2.31472 1.65254 1.05802 0.032088 -0.058238 0.163862
3.59069 3.33038 9.50350 -0.074962 0.126398 0.077546
6.06808 8.05993 1.63627 0.131661 -0.047741 -0.169781
6.29111 6.74981 5.49115 -0.070361 -0.035240 -0.136640
4.19944 0.39263 8.54702 -0.091164 -0.096433 -0.289034
5.13625 1.67249 0.75288 -0.011206 -0.102183 -0.113902
8.17388 7.52211 3.46532 0.014275 -0.083951 -0.083348
6.04172 2.34035 8.58448 -0.036982 -0.078282 0.010901
5.47341 1.08982 6.36998 -0.205241 -0.006070 -0.044849
0.49758 6.68423 9.43507 0.002573 0.029092 0.155658
1.55255 1.48979 8.72290 -0.101895 -0.028967 0.032876
1.69558 4.82884 4.57505 -0.033064 0.044732 0.083531
3.95861 4.76916 3.91328 0.152310 -0.027266 -0.168573
8.78134 6.90811 7.67588 0.110143 0.008110 0.090448
1.02636 7.78488 1.54783 0.022036 0.047311 0.020511
7.71510 2.44486 6.54262 0.107553 0.081062 0.028133
9.34645 2.59305 8.59126 0.063559 -0.054015 0.165239
6.73840 5.23477 3.25054 -0.078065 -0.100183 0.022301
4.84707 8.28349 4.04535 -0.096355 0.031440 0.044475
4.93734 8.62744 6.76061 -0.092714 0.278777 0.105373
9.84044 8.61196 5.26077 0.101006 0.055954 0.065374
3.51734 8.79692 1.89420 -0.191564 -0.004777 -0.139128
5.75952 0.18186 2.75633 -0.022527 -0.029425 -0.022544
0.80639 5.82425 6.78992 0.018852 -0.091374 -0.021179
10.02247 3.51806 6.14777 0.139602 0.026929 -0.026852
9.23012 5.38787 4.53771 0.116573 0.013221 0.076052
2.92742 2.81992 5.03942 -0.014715 0.041728 0.165226
9.73670 0.70652 0.28002 0.120911 0.045284 0.055743
3.86377 6.10682 9.48801 0.044467 -0.052616 0.057797
8.65813 8.19877 0.49082 -0.119596 -0.053734 0.061824
3.18430 0.06806 5.72547 0.080921 -0.032606 0.124050
1.24313 8.35865 7.35715 -0.035525 0.116622 -0.105769
5.56748 2.76205 3.26885 -0.011441 -0.079650 0.048082
7.72489 2.01309 1.63211 0.083297 -0.102482 0.011261
0.78711 0.95560 5.88704 0.143614 -0.050778 -0.022617
2.09557 4.67684 0.97713 0.145683 -0.266368 -0.223552
6.81152 10.02994 9.59243 -0.001735 0.034644 -0.016085
5.39883 4.02893 6.39510 0.089679 0.032663 0.066659
9.30534 0.08669 3.18464 0.013670 -0.070750 0.014485
1.14262 3.96780 0.09909 -0.145936 0.032159 0.035967
9.33546 10.05000 7.81536 0.034297 0.012642 0.042741
7.18178 9.45708 5.24276 0.128891 0.031893 -0.022420
9.22642 5.59239 1.70006 -0.042567 -0.025939 0.112476
2.88182 4.12379 4.51427 0.005659 -0.315930 -0.148286
2.97198 6.33766 9.03428 0.006859 -0.024112 0.014643
9.08629 9.12292 0.34244 0.066935 0.087910 -0.046977
3.15194 9.37184 5.15848 0.027979 0.053894 0.028335
2.01042 7.96741 6.79634 -0.045167 0.026130 0.063172
4.90608 2.36995 3.94493 -0.019677 0.047336 -0.008269
7.69789 2.68487 0.85586 0.012998 0.042370 -0.050767
0.06987 1.67743 5.93182 -0.103668 0.025808 -0.018837
1.74035 5.44016 1.53861 -0.073609 0.157733 0.160887
6.99709 9.67771 8.56587 -0.022198 -0.008208 0.039140
9.36648 0.85133 3.99329 0.012565 -0.021719 0.004774
0.80195 4.53609 9.38390 0.024957 0.053415 0.097632
8.45264 0.41353 7.44284 -0.073395 0.031421 -0.048436
7.55741 9.61504 6.25865 -0.031185 -0.052141 -0.032436
-0.11376 4.97864 2.10199 0.064194 -0.095158 -0.171738
7.65814 0.51186 9.84524 -0.019859 0.035301 0.006648
0.19659 9.90344 3.16593 0.039900 -0.034898 -0.046704
0.24314 3.67244 0.65445 -0.026741 0.018971 -0.047093
9.02144 9.19120 8.40976 -0.104391 -0.082799 0.005192
6.82935 0.26083 4.88011 -0.073605 0.017300 -0.034201
8.66453 4.96210 0.98949 -0.034575 0.090747 0.041533
5.52712 4.17217 7.53197 0.213261 -0.093502 -0.008741
6.43047 4.02476 5.91420 -0.078616 -0.022414 0.043103
-----------------------------------------------------------------------------------
total drift: 0.058769 0.009549 0.117207
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -627.5238567409 eV
energy without entropy= -627.4682361837 energy(sigma->0) = -627.50531656
d Force = 0.1445500E-01[-0.348E-04, 0.289E-01] d Energy = 0.1432811E-01 0.127E-03
d Force =-0.2999248E+01[-0.292E+01,-0.308E+01] d Ewald =-0.2999483E+01 0.235E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.3421915E-02 (-0.2103733E+01)
number of electron 378.9999944 magnetization
augmentation part 18.7209775 magnetization
free energy = -0.627527285432E+03 energy without entropy= -0.627471666687E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 2) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) :-0.4063619E-01 (-0.4621522E-01)
number of electron 378.9999943 magnetization
augmentation part 18.7236743 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8325
0.8325
free energy = -0.627567921621E+03 energy without entropy= -0.627512304095E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 3) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.2521456E-02 (-0.8410833E-03)
number of electron 378.9999943 magnetization
augmentation part 18.7218821 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3809
1.0444 1.7175
free energy = -0.627565400165E+03 energy without entropy= -0.627509783004E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 4) ---------------------------------------
eigenvalue-minimisations : 4407
total energy-change (2. order) : 0.1127770E-02 (-0.7042894E-03)
number of electron 378.9999943 magnetization
augmentation part 18.7208939 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2797
2.0555 0.9198 0.8639
free energy = -0.627564272395E+03 energy without entropy= -0.627508654747E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 5) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) :-0.5814998E-04 (-0.1601164E-03)
number of electron 378.9999943 magnetization
augmentation part 18.7208547 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2959
2.3325 0.9944 0.9944 0.8625
free energy = -0.627564330545E+03 energy without entropy= -0.627508713558E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 6) ---------------------------------------
eigenvalue-minimisations : 4362
total energy-change (2. order) : 0.6746559E-05 (-0.6296723E-04)
number of electron 378.9999943 magnetization
augmentation part 18.7207206 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2623
2.3086 0.9989 0.9989 1.0026 1.0026
free energy = -0.627564323798E+03 energy without entropy= -0.627508707282E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 7) ---------------------------------------
eigenvalue-minimisations : 4182
total energy-change (2. order) : 0.7212653E-05 (-0.6851927E-05)
number of electron 378.9999943 magnetization
augmentation part 18.7207206 magnetization
free energy = -0.627564316585E+03 energy without entropy= -0.627508699933E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7089 0.6991 0.7672 0.5201
(the norm of the test charge is 1.0000)
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6 -85.9208 7 -86.4654 8 -87.0361 9 -86.5071 10 -87.0997
11 -86.9840 12 -86.2297 13 -86.5631 14 -85.8635 15 -86.5502
16 -86.5211 17 -86.4306 18 -86.7115 19 -85.7841 20 -86.5056
21 -85.9432 22 -86.9089 23 -86.6459 24 -86.8043 25 -86.1930
26 -72.9208 27 -72.9069 28 -72.5142 29 -72.2713 30 -72.5943
31 -72.6818 32 -72.8935 33 -72.9716 34 -72.5617 35 -72.5231
36 -72.5753 37 -72.9264 38 -72.5891 39 -72.7014 40 -72.9625
41 -72.8359 42 -72.1738 43 -72.7336 44 -72.6660 45 -72.6108
46 -72.7805 47 -72.8791 48 -73.0766 49 -72.2051 50 -72.6404
51 -72.8610 52 -72.7275 53 -72.7765 54 -72.7937 55 -72.9824
56 -72.9674 57 -65.4289 58 -64.8379 59 -65.0532 60 -64.8072
61 -64.8206 62 -65.2155 63 -64.6444 64 -65.3929 65 -50.0177
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81 -34.4841 82 -34.4764 83 -33.8332 84 -34.4679 85 -34.3408
86 -34.3976 87 -34.3941 88 -34.3301 89 -34.2278 90 -34.3360
91 -34.0958 92 -34.2266 93 -35.9009 94 -35.8678
E-fermi : 4.3915 XC(G=0): -9.0520 alpha+bet : -9.9475
k-point 1 : 0.0000 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
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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 -3923.43076 -4322.04797 -3614.74254 266.74711 -106.41344 19.85599
Hartree 2716.60416 2473.36390 2947.24144 -101.38019 -54.94353 22.24418
E(xc) -1641.64713 -1641.66054 -1642.30250 0.45319 -0.18900 -0.04879
Local -4028.79213 -3385.33826 -4566.13548 -128.72807 159.51439 -39.43293
n-local -100.52853 -108.04007 -99.54570 16.57885 -2.93864 -1.46922
augment 89.62492 91.23849 87.85695 -3.71786 -0.55841 -0.16218
Kinetic 6404.95668 6428.69921 6412.73049 -65.72184 9.25563 -2.41092
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.8351305 13.5924322 2.4803329 -15.7688146 3.7270033 -1.4238687
in kB -8.9141520 20.7647466 3.7891294 -24.0895399 5.6936299 -2.1752011
external PRESSURE = 5.2132413 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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0.125E+02 -.214E+02 -.386E+02 -.125E+02 0.216E+02 0.431E+02 0.207E+00 -.325E+00 -.454E+01 0.455E-03 0.253E-03 -.960E-03
-.281E+02 -.751E+01 0.283E+02 0.322E+02 0.728E+01 -.308E+02 -.416E+01 0.195E+00 0.256E+01 -.212E-03 0.613E-03 0.644E-03
-----------------------------------------------------------------------------------------------
0.693E+02 -.104E+03 -.223E+02 -.711E-14 -.522E-12 0.391E-13 -.693E+02 0.104E+03 0.224E+02 0.214E-01 0.112E-01 0.313E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.25610 6.50380 8.60668 0.118934 -0.181280 0.057261
7.90895 5.46736 8.10901 -0.030770 0.188418 -0.118139
3.68074 4.70053 0.32654 -0.010565 -0.043972 0.048682
2.13159 8.24689 2.70619 -0.040957 -0.018808 0.048043
6.96306 8.42404 0.30948 0.059220 -0.022274 -0.034041
6.15083 5.71121 6.70581 -0.132003 0.141813 0.091473
2.22477 1.31757 5.05346 -0.069315 0.043587 -0.336169
5.31083 4.42578 3.00158 0.145578 0.005531 -0.058585
5.44620 1.06113 9.43738 0.039444 0.050329 -0.020649
0.34823 4.94435 5.48598 -0.049906 0.038526 -0.117425
4.36243 0.02219 6.93467 0.068142 -0.113432 0.074403
2.18483 2.50871 9.83426 0.014302 -0.075613 -0.011962
10.09246 1.16151 8.88460 -0.049917 0.090975 0.004205
8.59195 8.89249 4.21884 -0.014616 -0.024548 -0.060390
6.07473 1.63877 2.09698 0.007498 0.042308 0.046114
9.91984 7.06097 0.73993 0.055033 -0.091161 0.030944
8.82260 3.46255 7.29548 -0.075255 -0.173134 0.003106
6.11984 2.43954 6.95480 0.174074 -0.268448 0.066911
1.41759 2.13014 2.38625 -0.028421 -0.080716 -0.083241
5.80213 8.29530 5.36642 -0.000105 -0.059377 -0.082398
0.31390 9.55135 6.47639 0.003523 -0.099238 0.008815
5.01475 8.89656 2.54019 0.028464 -0.000052 -0.044703
0.25420 6.98999 7.83078 -0.032756 -0.118134 -0.120571
8.27208 5.90850 3.28438 -0.027458 -0.130337 -0.127557
9.29251 1.27387 1.78974 -0.153074 0.148559 -0.000278
6.25810 7.49671 9.33250 -0.006350 -0.003565 -0.009976
4.89560 4.71218 1.41933 0.033684 0.071798 0.127491
2.03465 0.97942 3.44543 0.056311 0.082359 0.124550
2.30590 1.64896 1.05787 0.012571 0.003627 0.119601
3.58871 3.32992 9.51235 -0.015860 0.125526 0.018715
6.07028 8.05657 1.63649 0.030663 -0.023390 -0.051052
6.28441 6.75324 5.47929 -0.084849 0.037084 -0.177330
4.19592 0.39166 8.54271 -0.011456 -0.023214 -0.191078
5.13174 1.67001 0.74976 -0.023595 -0.050092 0.003364
8.17685 7.51566 3.46335 0.010169 0.072392 -0.023631
6.04189 2.33830 8.58551 -0.019257 -0.043961 0.034882
5.46994 1.09037 6.37071 -0.129323 0.055169 -0.087774
0.49623 6.68684 9.43449 0.042496 0.002233 0.148497
1.54834 1.49288 8.71956 -0.046436 -0.019241 0.035913
1.70985 4.83268 4.58860 -0.065921 0.093372 0.074489
3.97513 4.77362 3.92913 0.024844 -0.009173 -0.079300
8.78141 6.91609 7.67810 0.072925 -0.023543 0.085643
1.02423 7.77766 1.55284 0.050158 0.052251 0.031442
7.71643 2.44040 6.54181 0.146212 0.132219 0.075039
9.34459 2.59582 8.59547 -0.009931 0.047824 0.054523
6.74582 5.22575 3.25274 -0.040548 -0.084395 0.049970
4.84174 8.28887 4.04338 -0.114202 0.026381 0.051593
4.93480 8.63093 6.75842 -0.030251 0.244317 -0.008141
9.84358 8.61238 5.25799 0.031369 0.085610 0.018459
3.51397 8.79098 1.88671 -0.092699 0.007086 -0.097027
5.75662 0.17905 2.75044 -0.016142 -0.017510 -0.006682
0.80327 5.82288 6.79507 0.035114 0.018154 0.080522
10.02746 3.52153 6.14836 0.041996 -0.010227 0.047993
9.24550 5.38793 4.53538 0.000877 0.066517 0.012416
2.93405 2.82346 5.04126 0.015037 -0.010722 0.200411
9.73643 0.70581 0.27841 0.120177 0.043858 0.003384
3.86832 6.10496 9.49603 -0.053997 -0.087945 0.068171
8.65828 8.19671 0.49433 -0.097600 0.042837 0.023419
3.18074 0.07178 5.72440 0.084109 -0.005854 0.135639
1.24164 8.35972 7.35707 -0.057384 0.176661 -0.113312
5.56062 2.75677 3.26715 -0.002601 -0.016490 0.064942
7.72151 2.00862 1.63004 0.039086 -0.045467 -0.016808
0.78880 0.95848 5.88324 0.013411 0.023900 0.020730
2.09142 4.67021 0.97977 0.036090 -0.028912 -0.035307
6.81082 10.03037 9.59363 -0.035570 0.033230 0.008530
5.41335 4.03048 6.40571 0.096663 0.083535 0.062785
9.30491 0.08069 3.17685 0.016216 -0.028937 0.026771
1.13772 3.96664 0.09871 -0.075981 0.033623 0.029343
9.33419 10.05086 7.81032 0.010272 0.052236 0.088102
7.18264 9.45723 5.23946 0.137241 0.054211 -0.096130
9.22367 5.58659 1.69683 -0.017457 -0.010729 0.109057
2.89590 4.12940 4.52676 -0.055120 -0.309278 -0.150987
2.97818 6.33547 9.03618 0.051113 -0.028193 0.031477
9.08667 9.12189 0.33534 0.036485 -0.003699 -0.019710
3.15401 9.37809 5.15677 0.011876 -0.002248 -0.021667
2.00825 7.96800 6.79752 -0.007826 0.013654 0.044651
4.89662 2.36768 3.94200 -0.017894 0.026456 -0.002980
7.69709 2.68404 0.85536 0.004967 0.014924 -0.014684
0.06708 1.67895 5.92517 -0.045250 -0.027766 -0.020159
1.73450 5.43114 1.55450 0.016061 -0.037243 0.009343
6.99668 9.67623 8.56900 -0.020037 -0.016003 0.007166
9.36535 0.84714 3.98489 0.022930 -0.045030 0.006143
0.80031 4.54070 9.38725 0.006684 0.055238 0.075133
8.45062 0.41419 7.43639 -0.049740 0.013007 -0.029184
7.55430 9.61387 6.25563 -0.005817 -0.046370 -0.002648
-0.11629 4.96486 2.08857 0.021903 -0.073689 -0.170400
7.65612 0.51244 9.84593 0.006075 0.054197 0.012438
0.19538 9.89417 3.15855 0.040511 -0.017015 -0.050712
0.23987 3.66958 0.65300 -0.062203 0.006293 -0.037896
9.02227 9.19145 8.40661 -0.105718 -0.057536 -0.017967
6.83293 0.26144 4.87439 -0.071127 0.021617 -0.024046
8.65194 4.96384 0.98627 -0.020476 0.099836 0.060207
5.55756 4.17407 7.54173 0.213982 -0.073556 -0.013215
6.44328 4.03049 5.92339 -0.080758 -0.041761 0.023013
-----------------------------------------------------------------------------------
total drift: 0.041729 -0.001338 0.111589
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -627.5643165854 eV
energy without entropy= -627.5086999331 energy(sigma->0) = -627.54577770
d Force = 0.4055639E-01[ 0.301E-01, 0.510E-01] d Energy = 0.4045984E-01 0.965E-04
d Force =-0.5056880E+01[-0.495E+01,-0.517E+01] d Ewald =-0.5057175E+01 0.295E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.040460 1 .order -0.040556 -0.051042 -0.030071
(g-gl).g = 0.136E+00 g.g = 0.125E+00 gl.gl = 0.133E+00
g(Force) = 0.125E+00 g(Stress)= 0.000E+00 ortho =-0.850E-04
gamma = 1.02473
trial = 0.40715
opt step = 1.03506 (harmonic = 0.99097) maximal distance =0.07738156
next E = -627.587150 (d E = -0.06329)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) : 0.6755025E-01 (-0.5000903E+01)
number of electron 378.9999992 magnetization
augmentation part 18.7246079 magnetization
free energy = -0.627496773550E+03 energy without entropy= -0.627441159372E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 2) ---------------------------------------
eigenvalue-minimisations : 4407
total energy-change (2. order) :-0.9735933E-01 (-0.1109154E+00)
number of electron 378.9999992 magnetization
augmentation part 18.7321277 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8292
0.8292
free energy = -0.627594132878E+03 energy without entropy= -0.627538520127E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 3) ---------------------------------------
eigenvalue-minimisations : 4479
total energy-change (2. order) : 0.6097538E-02 (-0.2036159E-02)
number of electron 378.9999992 magnetization
augmentation part 18.7274325 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3714
1.0440 1.6989
free energy = -0.627588035340E+03 energy without entropy= -0.627532423444E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 4) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) : 0.2737444E-02 (-0.1716363E-02)
number of electron 378.9999993 magnetization
augmentation part 18.7241380 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2734
2.0410 0.9160 0.8631
free energy = -0.627585297896E+03 energy without entropy= -0.627529685414E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 5) ---------------------------------------
eigenvalue-minimisations : 4398
total energy-change (2. order) :-0.1283630E-03 (-0.3852899E-03)
number of electron 378.9999992 magnetization
augmentation part 18.7243691 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2910
2.3257 0.8646 0.9868 0.9868
free energy = -0.627585426259E+03 energy without entropy= -0.627529814765E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 6) ---------------------------------------
eigenvalue-minimisations : 4371
total energy-change (2. order) : 0.1939441E-04 (-0.1505688E-03)
number of electron 378.9999992 magnetization
augmentation part 18.7243212 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2616
2.3032 0.9958 0.9958 1.0066 1.0066
free energy = -0.627585406864E+03 energy without entropy= -0.627529796116E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 7) ---------------------------------------
eigenvalue-minimisations : 4398
total energy-change (2. order) : 0.1580672E-04 (-0.1665878E-04)
number of electron 378.9999992 magnetization
augmentation part 18.7248363 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3265
2.5545 1.3140 1.3140 0.8198 0.9785 0.9785
free energy = -0.627585391058E+03 energy without entropy= -0.627529780090E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 8) ---------------------------------------
eigenvalue-minimisations : 4344
total energy-change (2. order) :-0.2486224E-05 (-0.5081084E-05)
number of electron 378.9999992 magnetization
augmentation part 18.7248363 magnetization
free energy = -0.627585393544E+03 energy without entropy= -0.627529782614E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7089 0.6991 0.7672 0.5201
(the norm of the test charge is 1.0000)
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6 -85.9076 7 -86.4497 8 -87.0116 9 -86.4942 10 -87.0806
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16 -86.5042 17 -86.4813 18 -86.7025 19 -85.7793 20 -86.5204
21 -85.9477 22 -86.9294 23 -86.6521 24 -86.8101 25 -86.1829
26 -72.8574 27 -72.9029 28 -72.5158 29 -72.2323 30 -72.6118
31 -72.6832 32 -72.9149 33 -72.9060 34 -72.5815 35 -72.5661
36 -72.6004 37 -72.9208 38 -72.6186 39 -72.6881 40 -72.9491
41 -72.8731 42 -72.2171 43 -72.7218 44 -72.6632 45 -72.6024
46 -72.7666 47 -72.9151 48 -73.0240 49 -72.1879 50 -72.6409
51 -72.8803 52 -72.7446 53 -72.7619 54 -72.8368 55 -72.9885
56 -72.9550 57 -65.4163 58 -64.8085 59 -65.0421 60 -64.8033
61 -64.8210 62 -65.2208 63 -64.6464 64 -65.4056 65 -49.9976
66 -50.6330 67 -50.1882 68 -50.8294 69 -49.9736 70 -49.8676
71 -50.2828 72 -31.0116 73 -36.2102 74 -35.6348 75 -36.0663
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81 -34.4718 82 -34.4811 83 -33.8508 84 -34.4536 85 -34.3852
86 -34.3708 87 -34.3895 88 -34.3377 89 -34.2564 90 -34.3312
91 -34.1267 92 -34.2073 93 -35.8378 94 -35.7991
E-fermi : 4.4039 XC(G=0): -9.0507 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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------------------------ 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 -3922.91531 -4314.43668 -3615.50439 275.54232 -95.43566 11.21614
Hartree 2718.75623 2478.83552 2946.60377 -96.30190 -49.66277 18.79651
E(xc) -1641.77941 -1641.79745 -1642.48238 0.44766 -0.16911 -0.04023
Local -4031.66849 -3398.89294 -4564.39843 -142.27690 143.27609 -27.91172
n-local -100.64350 -107.84079 -99.23438 16.73750 -2.89138 -1.91157
augment 89.64981 91.24299 87.88925 -3.74820 -0.59605 -0.12358
Kinetic 6405.31764 6429.67411 6413.56485 -66.04772 8.88294 -1.97174
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.9053548 14.1624148 3.8159601 -15.6472262 3.4040648 -1.9461909
in kB -9.0214315 21.6354916 5.8295265 -23.9037931 5.2002866 -2.9731368
external PRESSURE = 6.1478622 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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-----------------------------------------------------------------------------------------------
0.675E+02 -.102E+03 -.216E+02 -.163E-12 -.221E-12 -.504E-12 -.674E+02 0.102E+03 0.217E+02 0.432E-02 0.220E-01 0.111E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.26906 6.47890 8.62231 0.274656 -0.071766 0.099060
7.90407 5.47800 8.08706 -0.150327 0.268857 -0.153691
3.67516 4.69862 0.33852 0.057084 0.011093 0.077838
2.13266 8.24534 2.70692 -0.090426 -0.036734 0.013092
6.96167 8.42585 0.31395 0.158788 -0.086673 -0.193072
6.13461 5.73289 6.69536 -0.120364 -0.023387 0.214788
2.22579 1.32640 5.05290 -0.012018 0.093764 -0.264410
5.31389 4.42412 3.01477 0.359220 -0.070544 -0.147163
5.44449 1.06338 9.43830 -0.086885 -0.234227 -0.246900
0.35721 4.95148 5.49152 0.148430 -0.141716 -0.162274
4.35678 0.02532 6.92804 0.087779 -0.177065 0.255953
2.18188 2.51010 9.83183 -0.110037 -0.227857 0.124697
10.08800 1.16464 8.88106 -0.062106 0.039176 0.019514
8.59174 8.88907 4.21032 0.093230 -0.068186 0.073921
6.06671 1.63664 2.09383 0.054249 0.025303 -0.001646
9.92172 7.05604 0.73708 -0.068600 -0.080308 0.180260
8.82030 3.46877 7.29368 0.070524 -0.405640 -0.006221
6.12114 2.43587 6.95963 0.188401 -0.269600 -0.083900
1.40559 2.13505 2.38658 0.036076 -0.092335 -0.140322
5.79959 8.30636 5.35750 -0.132943 -0.162451 0.099561
0.31602 9.55790 6.47185 0.016437 -0.213179 -0.014234
5.01089 8.89386 2.53683 -0.025019 -0.066284 -0.260616
0.25255 6.99676 7.83325 0.052102 -0.151542 -0.189450
8.28218 5.90528 3.28999 -0.058296 -0.398825 -0.288838
9.28835 1.27306 1.78372 -0.141168 0.075359 0.033899
6.25883 7.50075 9.33150 -0.038974 -0.028714 -0.026255
4.88077 4.71797 1.44237 0.026683 0.071696 -0.003949
2.03651 0.99656 3.45009 0.017734 0.047357 -0.038779
2.29229 1.64343 1.05763 -0.015285 0.100733 0.055082
3.58565 3.32922 9.52598 0.073730 0.123030 -0.070509
6.07366 8.05138 1.63682 -0.125198 0.012627 0.134817
6.27408 6.75853 5.46100 -0.103922 0.142953 -0.241898
4.19049 0.39016 8.53606 0.107292 0.085084 -0.045300
5.12478 1.66619 0.74494 -0.047225 0.030888 0.188389
8.18143 7.50571 3.46032 0.000614 0.316479 0.067967
6.04216 2.33514 8.58710 0.008967 0.010058 0.076140
5.46459 1.09122 6.37183 -0.010509 0.150286 -0.154024
0.49414 6.69086 9.43360 0.102180 -0.038797 0.136785
1.54184 1.49764 8.71440 0.037465 -0.003618 0.043313
1.73185 4.83861 4.60950 -0.127075 0.169119 0.065378
4.00061 4.78051 3.95357 -0.167794 0.020872 0.060715
8.78150 6.92841 7.68152 0.009745 -0.078952 0.077546
1.02095 7.76654 1.56057 0.094896 0.059925 0.050610
7.71847 2.43353 6.54056 0.208726 0.205908 0.145093
9.34172 2.60009 8.60197 -0.121939 0.200855 -0.108748
6.75728 5.21185 3.25612 0.010551 -0.060316 0.092811
4.83352 8.29715 4.04034 -0.142300 0.017525 0.064461
4.93089 8.63630 6.75504 0.065818 0.192447 -0.182991
9.84842 8.61304 5.25370 -0.077022 0.128790 -0.052368
3.50878 8.78182 1.87517 0.055628 0.027436 -0.029667
5.75214 0.17472 2.74136 -0.007045 0.002519 0.018811
0.79847 5.82076 6.80301 0.057835 0.187656 0.242294
10.03515 3.52688 6.14927 -0.109232 -0.065729 0.161208
9.26922 5.38802 4.53180 -0.182042 0.153832 -0.092110
2.94428 2.82894 5.04410 0.063689 -0.090657 0.253810
9.73602 0.70471 0.27591 0.117905 0.042190 -0.077522
3.87535 6.10208 9.50839 -0.205237 -0.144769 0.082756
8.65851 8.19354 0.49973 -0.062567 0.192751 -0.036108
3.17524 0.07751 5.72274 0.087185 0.034244 0.152939
1.23935 8.36136 7.35696 -0.092189 0.268975 -0.125214
5.55004 2.74864 3.26452 0.009087 0.087155 0.095037
7.71630 2.00173 1.62684 -0.029127 0.041984 -0.055696
0.79139 0.96293 5.87738 -0.188976 0.135551 0.084989
2.08501 4.65997 0.98384 -0.127746 0.319152 0.256476
6.80974 10.03103 9.59547 -0.088262 0.031748 0.048152
5.43575 4.03287 6.42206 0.127840 0.169482 0.066379
9.30425 0.07144 3.16484 0.019084 0.035942 0.050066
1.13017 3.96484 0.09813 0.032700 0.041455 0.015167
9.33223 10.05218 7.80254 -0.025892 0.114901 0.151088
7.18397 9.45746 5.23436 0.151046 0.091026 -0.207675
9.21942 5.57765 1.69186 0.023649 0.001669 0.098443
2.91760 4.13805 4.54602 -0.149999 -0.296959 -0.145968
2.98773 6.33210 9.03911 0.120394 -0.035356 0.059811
9.08726 9.12031 0.32440 -0.011896 -0.147825 0.026650
3.15721 9.38771 5.15414 -0.012109 -0.088141 -0.098561
2.00491 7.96892 6.79934 0.049072 -0.006166 0.016618
4.88203 2.36419 3.93748 -0.016155 -0.005008 0.004190
7.69586 2.68277 0.85459 -0.008189 -0.028539 0.040702
0.06279 1.68130 5.91493 0.045274 -0.109213 -0.020889
1.72549 5.41724 1.57900 0.148247 -0.321420 -0.226084
6.99605 9.67394 8.57383 -0.017011 -0.028826 -0.041377
9.36361 0.84066 3.97194 0.038351 -0.081445 0.009726
0.79778 4.54780 9.39240 -0.020939 0.056155 0.043628
8.44752 0.41520 7.42644 -0.014382 -0.015211 0.000288
7.54950 9.61208 6.25097 0.032777 -0.037849 0.044527
-0.12020 4.94362 2.06786 -0.051188 -0.034940 -0.169087
7.65301 0.51334 9.84700 0.045695 0.082667 0.021462
0.19351 9.87989 3.14718 0.039604 0.010143 -0.056708
0.23483 3.66516 0.65076 -0.116743 -0.014475 -0.024410
9.02353 9.19184 8.40175 -0.108340 -0.019709 -0.053156
6.83846 0.26237 4.86556 -0.067257 0.027254 -0.007698
8.63251 4.96651 0.98130 0.005963 0.116685 0.094930
5.60450 4.17699 7.55678 0.205643 -0.040514 -0.033128
6.46304 4.03933 5.93756 -0.090086 -0.071286 -0.013222
-----------------------------------------------------------------------------------
total drift: 0.053202 0.040937 0.074668
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -627.5853935439 eV
energy without entropy= -627.5297826142 energy(sigma->0) = -627.56685657
d Force = 0.2128813E-01[-0.380E-02, 0.464E-01] d Energy = 0.2107696E-01 0.211E-03
d Force =-0.7364195E+01[-0.710E+01,-0.763E+01] d Ewald =-0.7365045E+01 0.851E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.1179841E-01 (-0.1291367E+01)
number of electron 378.9999991 magnetization
augmentation part 18.7286911 magnetization
free energy = -0.627597189471E+03 energy without entropy= -0.627541582948E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 2) ---------------------------------------
eigenvalue-minimisations : 4407
total energy-change (2. order) :-0.2419312E-01 (-0.2797366E-01)
number of electron 378.9999991 magnetization
augmentation part 18.7309144 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8293
0.8293
free energy = -0.627621382591E+03 energy without entropy= -0.627565777459E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 3) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.1432481E-02 (-0.5166891E-03)
number of electron 378.9999991 magnetization
augmentation part 18.7296148 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3483
1.0722 1.6243
free energy = -0.627619950110E+03 energy without entropy= -0.627564344680E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 4) ---------------------------------------
eigenvalue-minimisations : 4398
total energy-change (2. order) : 0.6774885E-03 (-0.3917243E-03)
number of electron 378.9999991 magnetization
augmentation part 18.7288921 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2865
2.0601 0.9495 0.8498
free energy = -0.627619272621E+03 energy without entropy= -0.627563666510E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 5) ---------------------------------------
eigenvalue-minimisations : 4452
total energy-change (2. order) :-0.4379620E-04 (-0.9332743E-04)
number of electron 378.9999991 magnetization
augmentation part 18.7289849 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2863
2.3045 0.9831 0.9831 0.8744
free energy = -0.627619316418E+03 energy without entropy= -0.627563711016E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 6) ---------------------------------------
eigenvalue-minimisations : 4398
total energy-change (2. order) : 0.9389016E-05 (-0.3452125E-04)
number of electron 378.9999991 magnetization
augmentation part 18.7288629 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2620
2.2995 0.9914 0.9914 1.0138 1.0138
free energy = -0.627619307028E+03 energy without entropy= -0.627563702107E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 7) ---------------------------------------
eigenvalue-minimisations : 2922
total energy-change (2. order) : 0.3499499E-05 (-0.3351984E-05)
number of electron 378.9999991 magnetization
augmentation part 18.7288629 magnetization
free energy = -0.627619303529E+03 energy without entropy= -0.627563698534E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7089 0.6991 0.7672 0.5201
(the norm of the test charge is 1.0000)
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6 -85.8913 7 -86.4405 8 -87.0070 9 -86.4973 10 -87.0938
11 -86.9024 12 -86.2361 13 -86.5541 14 -85.8896 15 -86.5588
16 -86.5120 17 -86.4968 18 -86.7042 19 -85.7830 20 -86.5068
21 -85.9439 22 -86.9197 23 -86.6578 24 -86.8279 25 -86.1821
26 -72.8392 27 -72.9022 28 -72.5289 29 -72.2348 30 -72.6024
31 -72.6773 32 -72.9065 33 -72.9093 34 -72.5762 35 -72.5599
36 -72.6105 37 -72.9217 38 -72.6215 39 -72.6903 40 -72.9593
41 -72.8695 42 -72.2459 43 -72.7201 44 -72.6803 45 -72.6123
46 -72.7905 47 -72.8995 48 -73.0107 49 -72.1818 50 -72.6333
51 -72.8689 52 -72.7622 53 -72.7624 54 -72.8602 55 -73.0036
56 -72.9511 57 -65.3924 58 -64.8067 59 -65.0227 60 -64.8068
61 -64.8254 62 -65.2323 63 -64.6334 64 -65.4038 65 -49.9980
66 -50.6201 67 -50.1842 68 -50.8304 69 -49.9738 70 -49.8653
71 -50.2975 72 -31.0168 73 -36.2021 74 -35.6369 75 -36.0403
76 -35.7487 77 -35.7293 78 -36.0647 79 -35.5552 80 -35.7921
81 -34.4696 82 -34.4819 83 -33.8580 84 -34.4463 85 -34.3779
86 -34.3864 87 -34.3865 88 -34.3332 89 -34.2641 90 -34.3251
91 -34.1256 92 -34.2223 93 -35.7999 94 -35.7629
E-fermi : 4.4088 XC(G=0): -9.0498 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
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172 0.6486 2.00000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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6 -17.6635 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
18.775 26.197 0.005 0.014 0.000 0.009 0.027 0.000
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 477.37767 477.37767 477.37767
Ewald -3920.98322 -4312.03084 -3616.12293 279.80990 -86.44922 10.59788
Hartree 2720.17490 2481.38351 2945.89984 -93.52355 -46.46684 17.91217
E(xc) -1641.87692 -1641.89953 -1642.59790 0.44802 -0.17074 -0.05204
Local -4034.95060 -3404.14363 -4562.81773 -149.31020 131.48497 -26.37212
n-local -100.75554 -107.96552 -99.20821 16.80317 -2.58605 -1.77007
augment 89.66472 91.27526 87.92493 -3.76541 -0.64069 -0.12576
Kinetic 6405.51883 6430.56243 6414.01436 -66.21233 8.39756 -1.91854
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.8301725 14.5593338 4.4700095 -15.7503997 3.5689919 -1.7284687
in kB -8.9065777 22.2418528 6.8286980 -24.0614081 5.4522407 -2.6405293
external PRESSURE = 6.7213243 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
-----------------------------------------------------------------------------------------------
0.477E+02 0.582E+02 0.565E+02 -.476E+02 -.589E+02 -.605E+02 0.220E+00 0.642E+00 0.415E+01 0.382E-02 -.485E-02 0.573E-03
0.422E+02 0.656E+02 -.741E+02 -.479E+02 -.690E+02 0.732E+02 0.548E+01 0.365E+01 0.750E+00 -.762E-03 -.212E-02 0.248E-03
-.182E+02 -.723E+02 0.162E+02 0.128E+02 0.741E+02 -.159E+02 0.537E+01 -.172E+01 -.230E+00 0.300E-02 -.118E-02 0.914E-03
0.191E+02 0.398E+02 -.920E+02 -.198E+02 -.410E+02 0.101E+03 0.599E+00 0.122E+01 -.937E+01 -.269E-02 -.236E-02 0.105E-02
-.198E+02 0.132E+00 0.327E+01 0.198E+02 0.346E+01 -.595E+01 0.111E+00 -.370E+01 0.251E+01 0.196E-02 -.231E-02 0.290E-04
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-----------------------------------------------------------------------------------------------
0.673E+02 -.102E+03 -.227E+02 -.995E-13 0.959E-13 -.231E-12 -.672E+02 0.102E+03 0.227E+02 0.160E-01 0.410E-01 0.402E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.27811 6.46582 8.63103 0.229126 -0.103725 0.149597
7.90023 5.48584 8.07468 -0.186750 0.234046 -0.164729
3.67293 4.69777 0.34522 0.017138 0.020703 0.083199
2.13235 8.24423 2.70741 -0.068103 -0.026994 0.006124
6.96247 8.42594 0.31436 0.110506 -0.102651 -0.171932
6.12540 5.74348 6.69217 -0.119467 -0.015599 0.143167
2.22618 1.33168 5.05013 -0.012664 0.029557 -0.088826
5.31881 4.42262 3.01995 0.283434 -0.078131 -0.114118
5.44282 1.06230 9.43643 -0.118285 -0.245721 -0.178883
0.36308 4.95369 5.49275 0.128372 -0.176788 -0.082228
4.35479 0.02520 6.92715 0.078586 -0.118372 0.210815
2.17938 2.50864 9.83179 -0.087986 -0.157367 0.143194
10.08519 1.16657 8.87949 -0.059452 0.044544 0.010731
8.59252 8.88673 4.20678 0.113082 -0.028691 0.108213
6.06322 1.63582 2.09224 0.039861 -0.012248 0.003746
9.92201 7.05283 0.73737 -0.097289 -0.016583 0.205964
8.81982 3.46804 7.29273 0.113406 -0.347228 0.010619
6.12357 2.43149 6.96124 0.169438 -0.149270 -0.103674
1.39995 2.13663 2.38542 0.029653 -0.069305 -0.122931
5.79708 8.31034 5.35400 -0.125984 -0.105546 0.081652
0.31723 9.55915 6.46945 -0.020722 -0.133387 -0.031618
5.00872 8.89190 2.53269 -0.063640 -0.064276 -0.212747
0.25222 6.99871 7.83270 0.080434 -0.086981 -0.096659
8.28666 5.89991 3.29006 -0.064079 -0.259997 -0.266831
9.28495 1.27337 1.78104 -0.093532 0.005809 0.046538
6.25882 7.50250 9.33076 -0.014795 0.013282 -0.000229
4.87362 4.72153 1.45381 0.054910 0.065924 -0.049266
2.03760 1.00555 3.45205 0.001224 0.011714 -0.159749
2.28537 1.64163 1.05804 -0.000601 0.099551 0.026270
3.58482 3.33003 9.53211 0.043623 0.070957 -0.081289
6.07417 8.04891 1.63826 -0.095113 -0.000224 0.089770
6.26794 6.76252 5.44960 -0.102786 0.035056 -0.155267
4.18880 0.39022 8.53232 0.117129 0.109702 0.042842
5.12086 1.66458 0.74433 -0.045998 0.027759 0.141741
8.18372 7.50374 3.45944 -0.007193 0.161840 0.035859
6.04238 2.33366 8.58861 0.025683 0.012760 0.058248
5.46183 1.09306 6.37094 0.005325 0.110785 -0.172325
0.49406 6.69250 9.43445 0.103414 -0.040212 0.090417
1.53895 1.49998 8.71224 0.049020 -0.013939 0.033597
1.74162 4.84316 4.62053 -0.076437 0.147720 0.023029
4.01172 4.78414 3.96632 -0.197351 -0.007762 0.069397
8.78164 6.93380 7.68396 -0.007221 -0.077489 0.070127
1.02021 7.76156 1.56489 0.064750 0.041216 0.028607
7.72146 2.43206 6.54130 0.174423 0.167124 0.130331
9.33914 2.60412 8.60418 -0.113336 0.177449 -0.099733
6.76309 5.20436 3.25869 0.059855 -0.040380 0.097267
4.82808 8.30145 4.03944 -0.156011 0.039635 0.012607
4.92956 8.64080 6.75163 0.108253 0.113571 -0.197006
9.85010 8.61458 5.25107 -0.086551 0.120107 -0.058854
3.50671 8.77752 1.86913 0.068889 0.028634 -0.004579
5.74984 0.17259 2.73702 -0.000845 0.018772 0.022457
0.79662 5.82147 6.80926 0.073226 0.138039 0.165621
10.03795 3.52892 6.15124 -0.125780 -0.036474 0.154277
9.27932 5.38951 4.52915 -0.203611 0.149015 -0.093357
2.94998 2.83081 5.04791 0.074810 -0.091752 0.254476
9.73693 0.70455 0.27393 0.095260 0.054000 -0.064815
3.87692 6.09929 9.51533 -0.113210 -0.130930 0.065293
8.65803 8.19378 0.50208 -0.014782 0.130042 -0.037730
3.17333 0.08069 5.72336 0.046754 0.018294 0.093220
1.23734 8.36471 7.35572 -0.049904 0.201104 -0.108741
5.54486 2.74541 3.26411 0.046212 0.094699 0.087802
7.71342 1.99869 1.62472 -0.058732 0.074035 -0.046575
0.79090 0.96642 5.87527 -0.136412 0.078518 0.075349
2.08062 4.65789 0.98829 -0.069864 0.212266 0.169545
6.80837 10.03166 9.59685 -0.061254 0.011710 0.039213
5.44812 4.03566 6.43084 0.134165 0.136607 0.072944
9.30410 0.06717 3.15932 0.027294 0.056956 0.030255
1.12671 3.96434 0.09798 0.075117 0.042528 0.054036
9.33101 10.05392 7.80010 -0.034698 0.103865 0.140394
7.18605 9.45843 5.22986 0.101131 0.068602 -0.165348
9.21753 5.57321 1.69031 0.025439 0.007226 0.055466
2.92700 4.13955 4.55423 -0.163245 -0.218620 -0.149746
2.99363 6.33008 9.04114 0.081204 -0.023920 0.037783
9.08744 9.11813 0.31920 0.000467 -0.130899 0.033327
3.15869 9.39168 5.15190 -0.014253 -0.057716 -0.082132
2.00371 7.96932 6.80041 0.043307 0.011370 0.025630
4.87461 2.36240 3.93527 -0.015714 -0.014270 0.009643
7.69517 2.68186 0.85458 -0.017951 -0.022316 0.034139
0.06107 1.68144 5.90963 -0.000296 -0.072591 -0.015246
1.72239 5.40728 1.58907 0.101544 -0.234762 -0.169349
6.99557 9.67253 8.57585 -0.016456 -0.023487 -0.040287
9.36311 0.83667 3.96557 0.050538 -0.078790 0.030491
0.79632 4.55187 9.39537 -0.027556 0.053516 0.027512
8.44584 0.41556 7.42148 0.000718 -0.026997 0.012041
7.54742 9.61082 6.24907 0.036804 -0.035139 0.018063
-0.12262 4.93270 2.05594 -0.065672 -0.027768 -0.152509
7.65189 0.51457 9.84773 0.030935 0.075963 0.016992
0.19295 9.87286 3.14097 0.031971 0.029351 -0.060982
0.23122 3.66283 0.64942 -0.117165 -0.015561 -0.032074
9.02314 9.19185 8.39883 -0.105029 0.009123 -0.066214
6.84058 0.26310 4.86109 -0.063796 0.041950 -0.006943
8.62288 4.96894 0.97973 0.015375 0.117889 0.096543
5.62983 4.17807 7.56397 0.201150 -0.028052 -0.021322
6.47203 4.04307 5.94450 -0.065388 -0.075974 -0.049336
-----------------------------------------------------------------------------------
total drift: 0.035073 0.043285 0.063811
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -627.6193035290 eV
energy without entropy= -627.5636985343 energy(sigma->0) = -627.60076853
d Force = 0.3383833E-01[ 0.291E-01, 0.386E-01] d Energy = 0.3390999E-01-0.717E-04
d Force =-0.3719131E+01[-0.363E+01,-0.380E+01] d Ewald =-0.3719310E+01 0.179E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.033910 1 .order -0.033838 -0.038583 -0.029094
(g-gl).g = 0.201E+00 g.g = 0.207E+00 gl.gl = 0.125E+00
g(Force) = 0.207E+00 g(Stress)= 0.000E+00 ortho =-0.605E-02
gamma = 1.59865
trial = 0.19571
opt step = 0.71092 (harmonic = 0.79571) maximal distance =0.09201851
next E = -627.658906 (d E = -0.07351)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) : 0.1109527E+00 (-0.8943263E+01)
number of electron 379.0000060 magnetization
augmentation part 18.7362089 magnetization
free energy = -0.627508354289E+03 energy without entropy= -0.627452759055E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 2) ---------------------------------------
eigenvalue-minimisations : 4407
total energy-change (2. order) :-0.1711901E+00 (-0.1981113E+00)
number of electron 379.0000060 magnetization
augmentation part 18.7522970 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8211
0.8211
free energy = -0.627679544392E+03 energy without entropy= -0.627623951244E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 3) ---------------------------------------
eigenvalue-minimisations : 4479
total energy-change (2. order) : 0.1021155E-01 (-0.3736855E-02)
number of electron 379.0000060 magnetization
augmentation part 18.7428342 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3347
1.0623 1.6071
free energy = -0.627669332843E+03 energy without entropy= -0.627613740042E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 4) ---------------------------------------
eigenvalue-minimisations : 4407
total energy-change (2. order) : 0.4863743E-02 (-0.2789441E-02)
number of electron 379.0000060 magnetization
augmentation part 18.7356517 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2767
2.0453 0.9265 0.8583
free energy = -0.627664469100E+03 energy without entropy= -0.627608875128E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 5) ---------------------------------------
eigenvalue-minimisations : 4425
total energy-change (2. order) :-0.2879476E-03 (-0.6505262E-03)
number of electron 379.0000060 magnetization
augmentation part 18.7367919 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2777
2.2963 0.8777 0.9684 0.9684
free energy = -0.627664757047E+03 energy without entropy= -0.627609164824E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 6) ---------------------------------------
eigenvalue-minimisations : 4389
total energy-change (2. order) : 0.6319594E-04 (-0.2312955E-03)
number of electron 379.0000060 magnetization
augmentation part 18.7369168 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2612
2.2919 0.9858 0.9858 1.0212 1.0212
free energy = -0.627664693851E+03 energy without entropy= -0.627609102896E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 7) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) : 0.2046085E-04 (-0.2513514E-04)
number of electron 379.0000060 magnetization
augmentation part 18.7377667 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3279
2.5493 1.3210 1.3210 0.8404 0.9677 0.9677
free energy = -0.627664673391E+03 energy without entropy= -0.627609082211E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 8) ---------------------------------------
eigenvalue-minimisations : 4461
total energy-change (2. order) :-0.1704309E-05 (-0.6633360E-05)
number of electron 379.0000060 magnetization
augmentation part 18.7377667 magnetization
free energy = -0.627664675095E+03 energy without entropy= -0.627609084082E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7089 0.6991 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.3610 2 -85.1395 3 -86.6154 4 -86.0321 5 -86.2971
6 -85.8502 7 -86.4168 8 -86.9970 9 -86.5052 10 -87.1298
11 -86.8473 12 -86.2504 13 -86.5578 14 -85.8647 15 -86.5560
16 -86.5316 17 -86.5373 18 -86.7067 19 -85.7946 20 -86.4726
21 -85.9344 22 -86.8930 23 -86.6728 24 -86.8757 25 -86.1805
26 -72.7862 27 -72.9036 28 -72.5657 29 -72.2412 30 -72.5808
31 -72.6580 32 -72.8851 33 -72.9187 34 -72.5598 35 -72.5448
36 -72.6350 37 -72.9238 38 -72.6294 39 -72.6974 40 -72.9861
41 -72.8564 42 -72.3193 43 -72.7164 44 -72.7212 45 -72.6360
46 -72.8550 47 -72.8554 48 -72.9862 49 -72.1661 50 -72.6086
51 -72.8409 52 -72.8086 53 -72.7660 54 -72.9242 55 -73.0407
56 -72.9407 57 -65.3248 58 -64.8001 59 -64.9731 60 -64.8168
61 -64.8363 62 -65.2620 63 -64.5994 64 -65.3985 65 -49.9978
66 -50.5822 67 -50.1739 68 -50.8353 69 -49.9726 70 -49.8588
71 -50.3371 72 -31.0300 73 -36.1751 74 -35.6398 75 -35.9706
76 -35.7441 77 -35.7489 78 -36.1039 79 -35.5652 80 -35.8700
81 -34.4626 82 -34.4822 83 -33.8771 84 -34.4268 85 -34.3565
86 -34.4237 87 -34.3786 88 -34.3203 89 -34.2861 90 -34.3084
91 -34.1223 92 -34.2598 93 -35.6890 94 -35.6658
E-fermi : 4.4211 XC(G=0): -9.0478 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2671 2.00000
2 -18.1631 2.00000
3 -17.9741 2.00000
4 -17.7708 2.00000
5 -17.7219 2.00000
6 -17.6211 2.00000
7 -17.4912 2.00000
8 -17.3832 2.00000
9 -17.2931 2.00000
10 -17.2449 2.00000
11 -17.1794 2.00000
12 -17.1528 2.00000
13 -17.1059 2.00000
14 -16.9882 2.00000
15 -16.8553 2.00000
16 -16.8144 2.00000
17 -16.7797 2.00000
18 -16.7182 2.00000
19 -16.6743 2.00000
20 -16.6149 2.00000
21 -16.5785 2.00000
22 -16.5487 2.00000
23 -16.5135 2.00000
24 -16.4668 2.00000
25 -16.3947 2.00000
26 -16.3894 2.00000
27 -16.3396 2.00000
28 -16.2586 2.00000
29 -16.2090 2.00000
30 -16.0992 2.00000
31 -16.0277 2.00000
32 -14.0520 2.00000
33 -13.4773 2.00000
34 -13.3591 2.00000
35 -13.3116 2.00000
36 -12.9769 2.00000
37 -12.9257 2.00000
38 -12.8592 2.00000
39 -12.5284 2.00000
40 -11.3326 2.00000
41 -9.9781 2.00000
42 -9.9368 2.00000
43 -9.5289 2.00000
44 -9.4507 2.00000
45 -9.2192 2.00000
46 -8.5902 2.00000
47 -7.7974 2.00000
48 -7.4032 2.00000
49 -6.9999 2.00000
50 -6.9335 2.00000
51 -6.7843 2.00000
52 -6.7153 2.00000
53 -6.6820 2.00000
54 -6.5088 2.00000
55 -6.3940 2.00000
56 -6.3043 2.00000
57 -6.1567 2.00000
58 -5.9246 2.00000
59 -5.8244 2.00000
60 -5.7496 2.00000
61 -5.5446 2.00000
62 -5.5105 2.00000
63 -5.3634 2.00000
64 -5.1606 2.00000
65 -5.0060 2.00000
66 -4.9132 2.00000
67 -4.8673 2.00000
68 -4.8374 2.00000
69 -4.7173 2.00000
70 -4.6251 2.00000
71 -4.5999 2.00000
72 -4.4782 2.00000
73 -4.4367 2.00000
74 -4.4126 2.00000
75 -4.1760 2.00000
76 -4.1539 2.00000
77 -4.0733 2.00000
78 -4.0060 2.00000
79 -3.9690 2.00000
80 -3.8967 2.00000
81 -3.7865 2.00000
82 -3.7704 2.00000
83 -3.7009 2.00000
84 -3.6451 2.00000
85 -3.5582 2.00000
86 -3.5352 2.00000
87 -3.4476 2.00000
88 -3.3930 2.00000
89 -3.3754 2.00000
90 -3.3028 2.00000
91 -3.2201 2.00000
92 -3.1302 2.00000
93 -3.1110 2.00000
94 -3.0302 2.00000
95 -2.9462 2.00000
96 -2.9212 2.00000
97 -2.8145 2.00000
98 -2.7477 2.00000
99 -2.7016 2.00000
100 -2.6616 2.00000
101 -2.6136 2.00000
102 -2.5150 2.00000
103 -2.4864 2.00000
104 -2.4272 2.00000
105 -2.3640 2.00000
106 -2.2854 2.00000
107 -2.2229 2.00000
108 -2.1238 2.00000
109 -2.0956 2.00000
110 -2.0736 2.00000
111 -1.9948 2.00000
112 -1.9211 2.00000
113 -1.8892 2.00000
114 -1.8496 2.00000
115 -1.8030 2.00000
116 -1.6981 2.00000
117 -1.6426 2.00000
118 -1.6108 2.00000
119 -1.5536 2.00000
120 -1.4711 2.00000
121 -1.4436 2.00000
122 -1.4192 2.00000
123 -1.3550 2.00000
124 -1.3098 2.00000
125 -1.2645 2.00000
126 -1.2317 2.00000
127 -1.2028 2.00000
128 -1.1504 2.00000
129 -1.1082 2.00000
130 -1.0341 2.00000
131 -0.9650 2.00000
132 -0.9346 2.00000
133 -0.9120 2.00000
134 -0.8512 2.00000
135 -0.8433 2.00000
136 -0.7861 2.00000
137 -0.7454 2.00000
138 -0.7167 2.00000
139 -0.6799 2.00000
140 -0.6177 2.00000
141 -0.5913 2.00000
142 -0.5354 2.00000
143 -0.5040 2.00000
144 -0.4932 2.00000
145 -0.4372 2.00000
146 -0.3971 2.00000
147 -0.3627 2.00000
148 -0.3354 2.00000
149 -0.3056 2.00000
150 -0.2988 2.00000
151 -0.2592 2.00000
152 -0.2275 2.00000
153 -0.1752 2.00000
154 -0.1463 2.00000
155 -0.0402 2.00000
156 -0.0175 2.00000
157 -0.0080 2.00000
158 0.0483 2.00000
159 0.0843 2.00000
160 0.1206 2.00000
161 0.2034 2.00000
162 0.2441 2.00000
163 0.2523 2.00000
164 0.3055 2.00000
165 0.3294 2.00000
166 0.3793 2.00000
167 0.4168 2.00000
168 0.4750 2.00000
169 0.5333 2.00000
170 0.5445 2.00000
171 0.6319 2.00000
172 0.6430 2.00000
173 0.7356 2.00000
174 0.7835 2.00000
175 0.9419 2.00000
176 0.9850 2.00000
177 1.0294 2.00000
178 1.1635 2.00000
179 1.3165 2.00000
180 1.3565 2.00000
181 1.4513 2.00000
182 1.5584 2.00000
183 1.6393 2.00000
184 1.6684 2.00000
185 1.9792 2.00000
186 2.0482 2.00000
187 2.4178 2.00000
188 2.9142 2.00000
189 3.5001 2.00000
190 4.4214 0.99734
191 5.2902 -0.00000
192 6.0133 -0.00000
193 6.5129 -0.00000
194 6.5771 -0.00000
195 7.1423 -0.00000
196 7.2883 -0.00000
197 7.3444 -0.00000
198 7.5137 -0.00000
199 7.5769 -0.00000
200 7.7637 -0.00000
201 7.9201 -0.00000
202 8.0002 -0.00000
203 8.0962 -0.00000
204 8.2002 -0.00000
205 8.2753 -0.00000
206 8.3170 -0.00000
207 8.3906 -0.00000
208 8.4260 -0.00000
209 8.4887 -0.00000
210 8.5831 -0.00000
211 8.6015 -0.00000
212 8.7074 -0.00000
213 8.7612 -0.00000
214 8.8454 -0.00000
215 8.9415 -0.00000
216 8.9734 -0.00000
217 9.0687 -0.00000
218 9.1113 -0.00000
219 9.2253 -0.00000
220 9.2561 -0.00000
221 9.3373 -0.00000
222 9.3751 -0.00000
223 9.4084 -0.00000
224 9.4716 -0.00000
225 9.4901 -0.00000
226 9.6371 -0.00000
227 9.7027 -0.00000
228 9.7354 -0.00000
229 9.7642 0.00000
230 9.8599 0.00000
231 9.8801 0.00000
232 9.9750 0.00000
233 10.0567 0.00000
234 10.0677 0.00000
235 10.1537 0.00000
236 10.1969 0.00000
237 10.2254 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2419 2.00000
2 -18.1837 2.00000
3 -17.9675 2.00000
4 -17.7953 2.00000
5 -17.7267 2.00000
6 -17.6607 2.00000
7 -17.4551 2.00000
8 -17.3396 2.00000
9 -17.2882 2.00000
10 -17.2603 2.00000
11 -17.2016 2.00000
12 -17.1614 2.00000
13 -17.0456 2.00000
14 -16.9772 2.00000
15 -16.9101 2.00000
16 -16.7875 2.00000
17 -16.7722 2.00000
18 -16.7222 2.00000
19 -16.6766 2.00000
20 -16.6233 2.00000
21 -16.6091 2.00000
22 -16.5487 2.00000
23 -16.5113 2.00000
24 -16.4760 2.00000
25 -16.4224 2.00000
26 -16.3554 2.00000
27 -16.3258 2.00000
28 -16.2317 2.00000
29 -16.2282 2.00000
30 -16.1001 2.00000
31 -16.0316 2.00000
32 -14.0514 2.00000
33 -13.4767 2.00000
34 -13.3547 2.00000
35 -13.3143 2.00000
36 -12.9822 2.00000
37 -12.9256 2.00000
38 -12.8586 2.00000
39 -12.5282 2.00000
40 -11.3322 2.00000
41 -9.9808 2.00000
42 -9.9361 2.00000
43 -9.5308 2.00000
44 -9.4558 2.00000
45 -9.2157 2.00000
46 -8.5762 2.00000
47 -7.5727 2.00000
48 -7.4652 2.00000
49 -7.2706 2.00000
50 -6.9710 2.00000
51 -6.8784 2.00000
52 -6.6811 2.00000
53 -6.5689 2.00000
54 -6.4607 2.00000
55 -6.3764 2.00000
56 -6.3461 2.00000
57 -6.0697 2.00000
58 -5.9773 2.00000
59 -5.9264 2.00000
60 -5.7688 2.00000
61 -5.5401 2.00000
62 -5.3920 2.00000
63 -5.3175 2.00000
64 -5.1193 2.00000
65 -5.0487 2.00000
66 -4.9700 2.00000
67 -4.8625 2.00000
68 -4.7948 2.00000
69 -4.7351 2.00000
70 -4.5921 2.00000
71 -4.5862 2.00000
72 -4.4659 2.00000
73 -4.4478 2.00000
74 -4.3178 2.00000
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76 -4.1510 2.00000
77 -4.1317 2.00000
78 -3.9913 2.00000
79 -3.9596 2.00000
80 -3.8918 2.00000
81 -3.8777 2.00000
82 -3.7672 2.00000
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93 -3.0686 2.00000
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100 -2.6185 2.00000
101 -2.5509 2.00000
102 -2.4785 2.00000
103 -2.4670 2.00000
104 -2.4325 2.00000
105 -2.3974 2.00000
106 -2.3321 2.00000
107 -2.2452 2.00000
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109 -2.1684 2.00000
110 -2.1039 2.00000
111 -1.9683 2.00000
112 -1.8899 2.00000
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114 -1.8464 2.00000
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124 -1.2999 2.00000
125 -1.2500 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
18.765 26.183 0.004 0.014 0.000 0.008 0.027 0.001
26.183 36.538 0.006 0.020 0.001 0.011 0.038 0.001
0.004 0.006 4.228 -0.001 0.000 7.882 -0.002 0.001
0.014 0.020 -0.001 4.222 0.001 -0.002 7.870 0.002
0.000 0.001 0.000 0.001 4.226 0.001 0.002 7.878
0.008 0.011 7.882 -0.002 0.001 14.703 -0.004 0.001
0.027 0.038 -0.002 7.870 0.002 -0.004 14.682 0.003
0.001 0.001 0.001 0.002 7.878 0.001 0.003 14.696
total augmentation occupancy for first ion, spin component: 1
9.262 -4.549 1.565 2.033 0.521 -0.620 -0.744 -0.237
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1.565 -1.081 3.521 1.192 1.897 -1.060 -0.406 -0.701
2.033 -1.506 1.192 4.192 -0.551 -0.405 -1.114 0.148
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-0.744 0.482 -0.406 -1.114 0.148 0.138 0.323 -0.036
-0.237 0.165 -0.701 0.148 -1.571 0.254 -0.036 0.511
------------------------ 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 -3915.70385 -4306.31992 -3618.14182 290.62271 -62.73420 9.16896
Hartree 2723.83490 2487.93791 2943.80050 -86.36696 -37.97071 15.55073
E(xc) -1642.09548 -1642.13160 -1642.86077 0.45131 -0.17351 -0.08258
Local -4043.58339 -3417.28608 -4557.94965 -167.23740 100.28216 -22.46827
n-local -100.97346 -108.21322 -99.15982 16.88341 -1.81593 -1.36910
augment 89.68190 91.34813 88.00546 -3.80686 -0.76062 -0.12978
Kinetic 6405.84233 6432.83056 6415.00433 -66.62256 7.17470 -1.82613
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.6193901 15.5434327 6.0758967 -16.0763447 4.0019078 -1.1561609
in kB -8.5845719 23.7452308 9.2819631 -24.5593443 6.1135932 -1.7662320
external PRESSURE = 8.1475407 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
-----------------------------------------------------------------------------------------------
0.455E+02 0.613E+02 0.539E+02 -.455E+02 -.616E+02 -.581E+02 0.162E+00 0.123E+00 0.450E+01 0.194E-02 -.634E-02 -.239E-03
0.418E+02 0.668E+02 -.719E+02 -.478E+02 -.699E+02 0.702E+02 0.575E+01 0.324E+01 0.151E+01 0.732E-03 -.183E-02 -.169E-03
-.178E+02 -.713E+02 0.155E+02 0.125E+02 0.732E+02 -.156E+02 0.520E+01 -.186E+01 0.126E+00 0.970E-03 -.984E-03 0.123E-02
0.182E+02 0.377E+02 -.925E+02 -.189E+02 -.388E+02 0.102E+03 0.686E+00 0.107E+01 -.926E+01 -.171E-02 -.226E-02 0.154E-02
-.191E+02 0.228E+00 0.326E+01 0.192E+02 0.326E+01 -.601E+01 -.123E+00 -.363E+01 0.262E+01 0.321E-02 -.227E-02 0.961E-03
0.439E+02 0.300E+02 -.643E+02 -.389E+02 -.281E+02 0.697E+02 -.506E+01 -.187E+01 -.543E+01 0.143E-02 -.446E-02 -.128E-02
0.114E+02 -.118E+02 -.268E+02 -.148E+02 0.586E+01 0.264E+02 0.335E+01 0.578E+01 0.771E+00 -.118E-02 0.563E-02 0.392E-03
-.279E+02 -.192E+02 -.440E+01 0.263E+02 0.121E+02 0.409E+01 0.167E+01 0.704E+01 0.262E+00 0.331E-02 0.236E-04 0.141E-02
0.547E+01 0.508E+02 -.141E+02 0.192E+01 -.524E+02 0.153E+02 -.759E+01 0.124E+01 -.117E+01 0.246E-02 0.475E-02 0.113E-02
-.191E+02 -.225E+02 0.324E+02 0.195E+02 0.198E+02 -.305E+02 -.356E+00 0.242E+01 -.176E+01 -.214E-02 -.630E-03 -.147E-02
0.764E+02 0.320E+02 -.275E+02 -.756E+02 -.317E+02 0.228E+02 -.814E+00 -.281E+00 0.478E+01 0.722E-03 0.405E-02 -.544E-03
0.120E+02 -.175E+02 0.436E+02 -.178E+02 0.219E+02 -.389E+02 0.584E+01 -.443E+01 -.451E+01 -.197E-02 0.331E-02 0.121E-02
-.437E+01 0.500E+02 0.169E+02 0.171E+01 -.514E+02 -.199E+02 0.260E+01 0.145E+01 0.299E+01 -.253E-02 0.413E-02 -.921E-04
-.433E+01 -.563E+02 0.258E+02 0.265E+01 0.596E+02 -.237E+02 0.184E+01 -.324E+01 -.188E+01 0.153E-03 -.216E-02 0.168E-03
-.639E+02 -.479E+02 -.297E+02 0.613E+02 0.491E+02 0.311E+02 0.262E+01 -.134E+01 -.141E+01 0.279E-02 0.706E-02 -.218E-03
0.140E+02 0.454E+02 -.266E+02 -.177E+02 -.452E+02 0.279E+02 0.351E+01 -.279E-02 -.104E+01 -.392E-02 -.514E-02 0.952E-03
0.350E+02 -.104E+03 -.299E+02 -.359E+02 0.106E+03 0.307E+02 0.109E+01 -.237E+01 -.715E+00 -.323E-03 0.889E-03 -.100E-02
0.243E+02 -.796E+02 0.444E+02 -.251E+02 0.783E+02 -.426E+02 0.933E+00 0.150E+01 -.195E+01 0.262E-02 0.512E-02 -.148E-02
0.101E+03 -.930E+02 -.397E+02 -.103E+03 0.952E+02 0.402E+02 0.141E+01 -.217E+01 -.548E+00 -.233E-02 0.475E-02 -.335E-03
-.618E+01 -.406E+01 -.243E+02 0.106E+02 0.565E+01 0.225E+02 -.451E+01 -.152E+01 0.184E+01 0.404E-02 -.352E-02 -.142E-02
-.370E+02 -.516E+01 -.796E+01 0.322E+02 0.564E+01 0.124E+02 0.468E+01 -.419E+00 -.449E+01 -.253E-02 0.361E-04 -.218E-03
0.557E+02 0.209E+02 0.270E+02 -.546E+02 -.218E+02 -.265E+02 -.128E+01 0.840E+00 -.571E+00 0.147E-02 -.151E-02 0.493E-04
-.615E+02 -.223E+02 -.108E+02 0.595E+02 0.224E+02 0.951E+01 0.212E+01 0.113E-01 0.146E+01 -.290E-02 -.433E-02 -.238E-02
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-.226E+02 -.648E+02 -.799E+02 0.229E+02 0.631E+02 0.833E+02 -.276E+00 0.154E+01 -.329E+01 -.197E-02 0.478E-02 0.610E-03
0.341E+02 0.663E+02 0.399E+02 -.276E+02 -.604E+02 -.473E+02 -.654E+01 -.573E+01 0.746E+01 0.428E-02 -.836E-02 0.319E-03
-.672E+02 -.767E+02 0.548E+02 0.814E+02 0.838E+02 -.616E+02 -.141E+02 -.704E+01 0.660E+01 0.147E-02 -.145E-02 0.639E-02
0.151E+02 0.747E+02 0.549E+02 -.757E+01 -.968E+02 -.682E+02 -.758E+01 0.220E+02 0.128E+02 -.213E-02 0.124E-01 0.272E-02
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0.160E+02 0.125E+03 0.224E+02 -.114E+02 -.149E+03 -.152E+02 -.467E+01 0.241E+02 -.717E+01 0.547E-02 -.771E-02 0.185E-02
0.124E+02 0.889E+02 -.165E+02 -.185E+00 -.998E+02 -.657E+01 -.124E+02 0.107E+02 0.232E+02 0.160E-02 -.624E-02 -.640E-02
0.143E+03 0.101E+03 -.717E+02 -.167E+03 -.106E+03 0.867E+02 0.241E+02 0.563E+01 -.147E+02 0.821E-03 0.644E-02 -.215E-02
0.535E+02 -.336E+02 -.228E+02 -.776E+02 0.464E+02 0.276E+02 0.241E+02 -.128E+02 -.474E+01 0.107E-02 0.765E-02 0.192E-02
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-.984E+02 0.282E+02 -.230E+02 0.115E+03 -.380E+02 0.275E+02 -.170E+02 0.974E+01 -.451E+01 -.562E-02 -.585E-02 0.635E-03
-.807E+02 0.542E+02 0.872E+02 0.968E+02 -.676E+02 -.112E+03 -.160E+02 0.133E+02 0.244E+02 -.473E-02 0.801E-02 0.294E-03
0.690E+01 -.123E+03 0.609E+02 -.782E+01 0.140E+03 -.764E+02 0.980E+00 -.168E+02 0.154E+02 0.696E-03 0.236E-02 0.792E-02
0.101E+02 -.147E+03 -.315E+02 -.911E+01 0.171E+03 0.350E+02 -.129E+01 -.239E+02 -.347E+01 0.769E-02 0.116E-03 0.763E-02
0.920E+02 -.134E+02 0.415E+01 -.111E+03 0.330E+02 -.130E+02 0.188E+02 -.197E+02 0.890E+01 -.708E-03 -.261E-02 -.206E-02
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0.426E+02 -.109E+03 -.866E+02 -.474E+02 0.121E+03 0.105E+03 0.477E+01 -.115E+02 -.187E+02 -.334E-02 0.729E-02 0.271E-02
-.351E+02 0.483E+02 0.275E+02 0.355E+02 -.464E+02 -.245E+02 -.221E+00 -.191E+01 -.284E+01 0.732E-02 -.932E-02 0.713E-03
0.147E+03 0.961E+02 -.198E+02 -.168E+03 -.109E+03 0.237E+02 0.213E+02 0.126E+02 -.401E+01 0.810E-03 -.253E-02 0.928E-03
0.796E+02 0.149E+03 -.105E+03 -.831E+02 -.170E+03 0.124E+03 0.369E+01 0.214E+02 -.196E+02 0.339E-02 0.992E-03 -.525E-02
-.832E+02 0.692E+02 0.408E+02 0.947E+02 -.906E+02 -.428E+02 -.116E+02 0.215E+02 0.187E+01 -.178E-02 -.365E-02 -.173E-02
0.976E+02 0.335E+02 0.116E+03 -.106E+03 -.286E+02 -.141E+03 0.832E+01 -.485E+01 0.255E+02 -.636E-03 -.173E-02 0.119E-04
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0.164E+00 0.414E+02 0.395E+02 -.638E+01 -.418E+02 -.370E+02 0.596E+01 0.507E+00 -.261E+01 0.328E-02 -.351E-02 -.307E-02
-.292E+02 -.784E+01 -.912E+02 0.437E+02 0.315E+01 0.103E+03 -.143E+02 0.459E+01 -.112E+02 0.277E-02 0.849E-02 0.285E-02
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0.207E+02 -.763E+02 0.406E+02 -.157E+02 0.830E+02 -.293E+02 -.487E+01 -.675E+01 -.112E+02 0.289E-02 -.793E-02 0.104E-02
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0.442E+02 0.481E+02 -.278E+01 -.468E+02 -.432E+02 0.701E+01 0.264E+01 -.490E+01 -.429E+01 -.130E-02 0.468E-02 -.444E-03
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-.625E+02 -.101E+01 -.510E+02 0.731E+02 0.287E+01 0.529E+02 -.104E+02 -.174E+01 -.184E+01 0.169E-02 0.532E-02 -.796E-04
-.602E+02 -.870E+02 -.501E+02 0.607E+02 0.832E+02 0.594E+02 -.637E+00 0.388E+01 -.931E+01 0.218E-03 0.678E-02 0.703E-03
0.167E+02 -.127E+02 0.107E+02 -.113E+02 0.953E+01 -.736E+01 -.542E+01 0.309E+01 -.328E+01 -.354E-02 0.566E-02 -.139E-02
0.122E+02 -.817E+02 -.942E+02 -.603E+01 0.752E+02 0.100E+03 -.612E+01 0.647E+01 -.604E+01 -.184E-02 -.236E-02 0.275E-02
-.171E+01 0.188E+02 0.731E+00 -.111E+01 -.194E+02 0.208E+01 0.283E+01 0.586E+00 -.279E+01 0.228E-02 0.237E-02 0.718E-03
0.897E+02 -.457E+02 0.140E+02 -.106E+03 0.443E+02 -.215E+02 0.166E+02 0.144E+01 0.759E+01 0.297E-02 0.174E-02 -.138E-02
0.908E+01 -.242E+02 0.191E+02 -.140E+02 0.211E+02 -.227E+02 0.498E+01 0.317E+01 0.357E+01 -.143E-02 0.166E-02 -.598E-03
0.858E+02 -.223E+02 0.309E+02 -.880E+02 0.183E+02 -.358E+02 0.238E+01 0.397E+01 0.501E+01 -.241E-02 0.580E-03 0.865E-03
0.978E+01 0.255E+02 0.134E+01 -.740E+01 -.262E+02 -.284E+01 -.243E+01 0.735E+00 0.161E+01 -.105E-02 0.177E-02 -.854E-03
-.305E+02 -.307E+02 -.520E+01 0.311E+02 0.294E+02 0.315E+01 -.703E+00 0.135E+01 0.200E+01 0.264E-02 0.977E-04 -.109E-02
0.100E+02 0.486E+02 0.202E+02 -.109E+02 -.456E+02 -.194E+02 0.930E+00 -.299E+01 -.808E+00 -.337E-02 -.478E-02 0.163E-02
-.242E+01 -.335E+02 -.176E+02 0.216E+01 0.335E+02 0.171E+02 0.534E-01 0.621E-01 0.278E+00 0.105E-02 0.128E-02 0.163E-02
0.442E+02 -.243E+02 0.379E+02 -.502E+02 0.260E+02 -.411E+02 0.599E+01 -.171E+01 0.318E+01 0.263E-03 -.149E-02 -.217E-04
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0.160E+02 0.625E+02 0.335E+02 -.160E+02 -.682E+02 -.375E+02 0.248E-01 0.575E+01 0.397E+01 -.341E-03 0.144E-03 -.119E-03
-.621E+02 0.308E+02 0.290E+02 0.674E+02 -.334E+02 -.326E+02 -.527E+01 0.264E+01 0.364E+01 -.815E-03 -.112E-02 -.415E-03
0.284E+02 0.236E+02 -.390E+02 -.330E+02 -.262E+02 0.437E+02 0.462E+01 0.263E+01 -.471E+01 0.396E-03 0.145E-02 -.219E-03
-.741E+01 -.605E+02 0.386E+02 0.731E+01 0.651E+02 -.437E+02 0.547E-01 -.464E+01 0.512E+01 0.750E-04 0.120E-02 0.514E-03
0.425E+02 -.320E+02 0.129E+02 -.476E+02 0.372E+02 -.128E+02 0.501E+01 -.511E+01 -.159E+00 -.544E-03 0.125E-02 -.235E-03
0.165E+02 -.470E+02 -.478E+02 -.190E+02 0.521E+02 0.522E+02 0.243E+01 -.512E+01 -.449E+01 -.629E-03 -.132E-02 0.419E-03
-.862E+01 0.183E+02 0.414E+02 0.956E+01 -.201E+02 -.464E+02 -.948E+00 0.180E+01 0.496E+01 0.687E-03 0.339E-03 0.735E-04
0.515E+01 -.427E+02 -.238E+02 -.476E+01 0.461E+02 0.276E+02 -.314E+00 -.349E+01 -.370E+01 -.458E-03 0.119E-02 0.146E-05
0.154E+02 -.217E+02 0.370E+02 -.171E+02 0.249E+02 -.415E+02 0.173E+01 -.311E+01 0.441E+01 -.718E-03 -.312E-03 0.839E-04
0.325E+02 -.975E+01 0.166E+02 -.368E+02 0.123E+02 -.185E+02 0.436E+01 -.262E+01 0.193E+01 0.362E-03 0.709E-03 -.853E-04
-.152E+02 -.489E+01 -.381E+02 0.170E+02 0.561E+01 0.431E+02 -.174E+01 -.748E+00 -.506E+01 0.507E-03 0.136E-03 -.373E-03
-.231E+02 0.310E+02 -.170E+02 0.269E+02 -.342E+02 0.185E+02 -.392E+01 0.322E+01 -.168E+01 -.893E-03 -.498E-03 0.468E-03
-.277E+02 -.226E+02 -.740E+01 0.320E+02 0.260E+02 0.869E+01 -.430E+01 -.326E+01 -.129E+01 0.332E-03 0.989E-03 0.249E-03
-.378E+02 0.159E+02 0.631E+01 0.427E+02 -.175E+02 -.639E+01 -.492E+01 0.167E+01 0.152E-02 -.659E-03 0.140E-03 -.908E-05
0.500E+02 0.465E+01 -.267E+02 -.548E+02 -.616E+01 0.293E+02 0.462E+01 0.149E+01 -.268E+01 -.940E-03 0.481E-03 0.269E-03
0.108E+02 0.312E+02 -.191E+02 -.125E+02 -.354E+02 0.220E+02 0.160E+01 0.433E+01 -.294E+01 -.347E-04 -.326E-04 -.292E-03
-.128E+01 -.463E+02 0.182E+02 -.592E+00 0.514E+02 -.201E+02 0.182E+01 -.501E+01 0.187E+01 0.804E-03 0.565E-03 0.617E-04
0.295E+02 0.301E+02 0.304E+02 -.324E+02 -.327E+02 -.337E+02 0.294E+01 0.278E+01 0.339E+01 -.671E-03 -.609E-03 0.428E-03
0.859E+01 -.213E+02 -.396E+02 -.822E+01 0.216E+02 0.440E+02 -.187E+00 -.332E+00 -.447E+01 0.562E-03 0.699E-04 -.838E-03
-.290E+02 -.804E+01 0.282E+02 0.333E+02 0.784E+01 -.309E+02 -.430E+01 0.119E+00 0.255E+01 0.112E-03 0.268E-03 -.248E-03
-----------------------------------------------------------------------------------------------
0.666E+02 -.103E+03 -.255E+02 -.711E-13 0.495E-12 -.160E-12 -.666E+02 0.103E+03 0.255E+02 0.117E-01 0.410E-01 0.189E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.30192 6.43137 8.65400 0.118276 -0.162299 0.293770
7.89009 5.50648 8.04207 -0.249631 0.157899 -0.189983
3.66703 4.69554 0.36287 -0.077033 0.056127 0.109659
2.13151 8.24129 2.70869 -0.010511 -0.001455 -0.012916
6.96458 8.42616 0.31543 -0.023718 -0.144419 -0.124717
6.10114 5.77134 6.68380 -0.137993 -0.009830 -0.031523
2.22721 1.34559 5.04283 -0.004139 -0.134003 0.412816
5.33175 4.41869 3.03360 0.067419 -0.111182 -0.037561
5.43843 1.05943 9.43149 -0.198764 -0.278195 -0.003807
0.37855 4.95952 5.49599 0.086054 -0.275132 0.135024
4.34955 0.02490 6.92482 0.054971 0.047322 0.080484
2.17277 2.50479 9.83171 -0.024670 0.019925 0.203018
10.07779 1.17165 8.87534 -0.053905 0.044633 -0.005702
8.59457 8.88055 4.19745 0.161885 0.067461 0.185610
6.05405 1.63366 2.08807 0.023556 -0.103267 0.010943
9.92277 7.04438 0.73811 -0.177274 0.142386 0.276664
8.81855 3.46612 7.29022 0.232801 -0.192332 0.049085
6.12996 2.41997 6.96548 0.129138 0.174660 -0.148830
1.38510 2.14079 2.38237 0.024910 0.007130 -0.087160
5.79045 8.32082 5.34478 -0.118552 0.062431 0.013527
0.32043 9.56244 6.46313 -0.116085 0.061690 -0.079570
5.00303 8.88672 2.52180 -0.151603 -0.060388 -0.086676
0.25136 7.00383 7.83124 0.143403 0.087594 0.165306
8.29847 5.88578 3.29025 -0.081889 0.081616 -0.223401
9.27598 1.27417 1.77399 0.025448 -0.176704 0.077209
6.25881 7.50708 9.32879 0.030890 0.099669 0.056628
4.85482 4.73091 1.48393 0.123843 0.054107 -0.149585
2.04047 1.02922 3.45721 -0.044567 -0.075358 -0.503136
2.26714 1.63688 1.05910 0.033596 0.095625 -0.052105
3.58264 3.33217 9.54825 -0.039331 -0.068620 -0.109120
6.07550 8.04241 1.64206 -0.017461 -0.034227 -0.023031
6.25180 6.77302 5.41960 -0.106582 -0.241746 0.064465
4.18434 0.39037 8.52247 0.143750 0.175593 0.277941
5.11056 1.66033 0.74270 -0.047890 0.016982 0.017350
8.18974 7.49855 3.45715 -0.024825 -0.239407 -0.047464
6.04295 2.32977 8.59258 0.069928 0.020682 0.012508
5.45455 1.09790 6.36858 0.042074 0.008837 -0.220339
0.49386 6.69680 9.43668 0.104627 -0.042240 -0.028749
1.53136 1.50614 8.70655 0.077212 -0.039733 0.007672
1.76733 4.85513 4.64956 0.059616 0.094376 -0.069877
4.04097 4.79369 3.99990 -0.257588 -0.085737 0.093978
8.78201 6.94799 7.69038 -0.055820 -0.073110 0.051935
1.01826 7.74846 1.57629 -0.014915 -0.013417 -0.025262
7.72934 2.42817 6.54326 0.084348 0.058842 0.086048
9.33235 2.61471 8.61000 -0.091935 0.118474 -0.078994
6.77838 5.18462 3.26544 0.191749 0.006443 0.111995
4.81377 8.31275 4.03706 -0.194106 0.103519 -0.123988
4.92607 8.65264 6.74265 0.222745 -0.100536 -0.233263
9.85454 8.61865 5.24413 -0.110656 0.098065 -0.076278
3.50128 8.76619 1.85324 0.099936 0.031866 0.061647
5.74378 0.16698 2.72557 0.013478 0.058421 0.029541
0.79176 5.82335 6.82570 0.116846 -0.001399 -0.038603
10.04533 3.53430 6.15644 -0.167739 0.041633 0.134659
9.30591 5.39345 4.52216 -0.251498 0.138910 -0.096151
2.96499 2.83573 5.05795 0.103245 -0.094158 0.255497
9.73932 0.70416 0.26873 0.035823 0.087144 -0.034693
3.88104 6.09192 9.53360 0.129123 -0.104364 0.031790
8.65678 8.19440 0.50826 0.112331 -0.023354 -0.043647
3.16829 0.08906 5.72499 -0.059573 -0.020230 -0.063510
1.23203 8.37355 7.35246 0.063308 0.020473 -0.065456
5.53121 2.73691 3.26302 0.136223 0.121341 0.067648
7.70586 1.99069 1.61913 -0.137194 0.158780 -0.024793
0.78961 0.97562 5.86970 0.004066 -0.065648 0.051425
2.06904 4.65239 1.00001 0.077369 -0.061418 -0.060437
6.80476 10.03332 9.60047 0.007079 -0.037594 0.017630
5.48068 4.04301 6.45394 0.168581 0.053338 0.100977
9.30371 0.05593 3.14481 0.050194 0.104507 -0.026178
1.11762 3.96302 0.09759 0.185605 0.048896 0.153998
9.32780 10.05851 7.79365 -0.056243 0.076998 0.112234
7.19155 9.46100 5.21801 -0.036640 0.004051 -0.060328
9.21255 5.56152 1.68623 0.033288 0.001958 -0.055686
2.95174 4.14351 4.57586 -0.211995 -0.017595 -0.157352
3.00915 6.32477 9.04648 -0.016157 0.005094 -0.020195
9.08792 9.11237 0.30550 0.028867 -0.095138 0.050739
3.16259 9.40211 5.14600 -0.021122 0.023853 -0.037651
2.00055 7.97038 6.80321 0.025730 0.059204 0.049157
4.85507 2.35770 3.92944 -0.013930 -0.036081 0.021405
7.69336 2.67948 0.85458 -0.044016 -0.006634 0.017564
0.05656 1.68180 5.89567 -0.121264 0.022777 -0.003132
1.71425 5.38106 1.61559 -0.020705 -0.015737 -0.015833
6.99432 9.66881 8.58116 -0.015647 -0.009086 -0.036801
9.36178 0.82615 3.94883 0.081751 -0.070913 0.085474
0.79248 4.56258 9.40322 -0.044312 0.044746 -0.011366
8.44141 0.41651 7.40843 0.041249 -0.057678 0.042543
7.54194 9.60752 6.24407 0.048002 -0.027400 -0.052687
-0.12901 4.90397 2.02458 -0.119331 0.002936 -0.114183
7.64895 0.51781 9.84966 -0.008825 0.058672 0.004773
0.19149 9.85438 3.12464 0.010093 0.080716 -0.073401
0.22171 3.65668 0.64588 -0.117042 -0.018320 -0.054311
9.02211 9.19188 8.39113 -0.097430 0.084235 -0.100053
6.84617 0.26500 4.84932 -0.055263 0.081030 -0.006218
8.59755 4.97534 0.97557 0.047704 0.128258 0.110963
5.69652 4.18090 7.58290 0.178145 0.009314 -0.014174
6.49571 4.05289 5.96276 -0.002904 -0.085156 -0.153426
-----------------------------------------------------------------------------------
total drift: 0.023631 0.032473 0.066653
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -627.6646750949 eV
energy without entropy= -627.6090840816 energy(sigma->0) = -627.64614476
d Force = 0.4531527E-01[ 0.140E-01, 0.766E-01] d Energy = 0.4537157E-01-0.563E-04
d Force =-0.8968999E+01[-0.837E+01,-0.957E+01] d Ewald =-0.8971495E+01 0.250E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.2681118E-01 (-0.9560750E+00)
number of electron 379.0000092 magnetization
augmentation part 18.7398960 magnetization
free energy = -0.627691484567E+03 energy without entropy= -0.627635900129E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 2) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) :-0.1826514E-01 (-0.2228820E-01)
number of electron 379.0000091 magnetization
augmentation part 18.7407275 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8639
0.8639
free energy = -0.627709749708E+03 energy without entropy= -0.627654167106E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 3) ---------------------------------------
eigenvalue-minimisations : 4479
total energy-change (2. order) : 0.1490436E-02 (-0.4832637E-03)
number of electron 379.0000092 magnetization
augmentation part 18.7400142 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3266
1.0616 1.5917
free energy = -0.627708259272E+03 energy without entropy= -0.627652675343E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 4) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) : 0.5759490E-03 (-0.3819456E-03)
number of electron 379.0000092 magnetization
augmentation part 18.7394382 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2624
1.9558 0.9157 0.9157
free energy = -0.627707683323E+03 energy without entropy= -0.627652098615E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 5) ---------------------------------------
eigenvalue-minimisations : 4479
total energy-change (2. order) :-0.5431273E-05 (-0.7541227E-04)
number of electron 379.0000092 magnetization
augmentation part 18.7397026 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3001
2.3293 1.0117 1.0117 0.8475
free energy = -0.627707688755E+03 energy without entropy= -0.627652104755E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 6) ---------------------------------------
eigenvalue-minimisations : 4407
total energy-change (2. order) :-0.4443860E-05 (-0.3306467E-04)
number of electron 379.0000092 magnetization
augmentation part 18.7396444 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2614
2.3047 0.9960 0.9960 1.0051 1.0051
free energy = -0.627707693198E+03 energy without entropy= -0.627652109617E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 7) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.3626050E-05 (-0.3324245E-05)
number of electron 379.0000092 magnetization
augmentation part 18.7396444 magnetization
free energy = -0.627707689572E+03 energy without entropy= -0.627652105762E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7089 0.6991 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.3173 2 -85.1505 3 -86.5974 4 -86.0400 5 -86.2895
6 -85.8125 7 -86.4343 8 -87.0067 9 -86.4949 10 -87.1556
11 -86.8814 12 -86.2360 13 -86.5700 14 -85.8700 15 -86.5420
16 -86.5377 17 -86.5422 18 -86.6998 19 -85.7831 20 -86.4695
21 -85.9573 22 -86.8790 23 -86.6769 24 -86.8475 25 -86.1835
26 -72.7743 27 -72.9011 28 -72.5521 29 -72.2463 30 -72.5440
31 -72.6446 32 -72.8615 33 -72.9625 34 -72.5338 35 -72.5198
36 -72.5966 37 -72.9239 38 -72.6134 39 -72.6911 40 -73.0089
41 -72.8444 42 -72.3314 43 -72.7269 44 -72.7353 45 -72.6645
46 -72.8634 47 -72.8412 48 -73.0019 49 -72.1996 50 -72.6136
51 -72.8227 52 -72.8106 53 -72.8090 54 -72.8943 55 -73.0437
56 -72.9442 57 -65.2960 58 -64.8091 59 -64.9883 60 -64.8287
61 -64.8398 62 -65.2567 63 -64.6277 64 -65.4093 65 -49.9947
66 -50.5596 67 -50.1810 68 -50.8363 69 -49.9833 70 -49.8652
71 -50.3372 72 -31.0230 73 -36.1375 74 -35.6678 75 -35.9795
76 -35.7641 77 -35.7353 78 -36.1197 79 -35.5851 80 -35.8864
81 -34.4563 82 -34.5033 83 -33.8516 84 -34.4434 85 -34.3539
86 -34.4456 87 -34.3659 88 -34.3312 89 -34.2703 90 -34.3250
91 -34.1193 92 -34.2868 93 -35.6573 94 -35.6368
E-fermi : 4.4273 XC(G=0): -9.0470 alpha+bet : -9.9475
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2706 2.00000
2 -18.1698 2.00000
3 -17.9649 2.00000
4 -17.7812 2.00000
5 -17.7153 2.00000
6 -17.6136 2.00000
7 -17.4830 2.00000
8 -17.3908 2.00000
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10 -17.2359 2.00000
11 -17.1763 2.00000
12 -17.1484 2.00000
13 -17.0902 2.00000
14 -16.9884 2.00000
15 -16.8670 2.00000
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18 -16.7145 2.00000
19 -16.6728 2.00000
20 -16.6172 2.00000
21 -16.5786 2.00000
22 -16.5447 2.00000
23 -16.5165 2.00000
24 -16.4576 2.00000
25 -16.4085 2.00000
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27 -16.3227 2.00000
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29 -16.2158 2.00000
30 -16.0992 2.00000
31 -16.0328 2.00000
32 -14.0688 2.00000
33 -13.4998 2.00000
34 -13.3547 2.00000
35 -13.2897 2.00000
36 -12.9926 2.00000
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40 -11.3156 2.00000
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44 -9.4532 2.00000
45 -9.2239 2.00000
46 -8.5867 2.00000
47 -7.7978 2.00000
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50 -6.9382 2.00000
51 -6.7850 2.00000
52 -6.7166 2.00000
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54 -6.5104 2.00000
55 -6.3885 2.00000
56 -6.2968 2.00000
57 -6.1458 2.00000
58 -5.9160 2.00000
59 -5.8219 2.00000
60 -5.7549 2.00000
61 -5.5546 2.00000
62 -5.5140 2.00000
63 -5.3588 2.00000
64 -5.1684 2.00000
65 -5.0026 2.00000
66 -4.9184 2.00000
67 -4.8690 2.00000
68 -4.8323 2.00000
69 -4.7210 2.00000
70 -4.6221 2.00000
71 -4.6010 2.00000
72 -4.4678 2.00000
73 -4.4432 2.00000
74 -4.4120 2.00000
75 -4.1805 2.00000
76 -4.1496 2.00000
77 -4.0778 2.00000
78 -4.0101 2.00000
79 -3.9646 2.00000
80 -3.9011 2.00000
81 -3.7896 2.00000
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84 -3.6443 2.00000
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86 -3.5397 2.00000
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88 -3.3920 2.00000
89 -3.3812 2.00000
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91 -3.2129 2.00000
92 -3.1300 2.00000
93 -3.1068 2.00000
94 -3.0293 2.00000
95 -2.9494 2.00000
96 -2.9216 2.00000
97 -2.8162 2.00000
98 -2.7438 2.00000
99 -2.6948 2.00000
100 -2.6597 2.00000
101 -2.6116 2.00000
102 -2.5113 2.00000
103 -2.4829 2.00000
104 -2.4259 2.00000
105 -2.3639 2.00000
106 -2.2915 2.00000
107 -2.2244 2.00000
108 -2.1270 2.00000
109 -2.1003 2.00000
110 -2.0768 2.00000
111 -1.9973 2.00000
112 -1.9197 2.00000
113 -1.8969 2.00000
114 -1.8510 2.00000
115 -1.8059 2.00000
116 -1.7030 2.00000
117 -1.6458 2.00000
118 -1.6108 2.00000
119 -1.5579 2.00000
120 -1.4727 2.00000
121 -1.4440 2.00000
122 -1.4174 2.00000
123 -1.3616 2.00000
124 -1.3082 2.00000
125 -1.2642 2.00000
126 -1.2331 2.00000
127 -1.2074 2.00000
128 -1.1484 2.00000
129 -1.1041 2.00000
130 -1.0290 2.00000
131 -0.9679 2.00000
132 -0.9388 2.00000
133 -0.9139 2.00000
134 -0.8526 2.00000
135 -0.8430 2.00000
136 -0.7895 2.00000
137 -0.7426 2.00000
138 -0.7169 2.00000
139 -0.6813 2.00000
140 -0.6196 2.00000
141 -0.5969 2.00000
142 -0.5360 2.00000
143 -0.5044 2.00000
144 -0.4876 2.00000
145 -0.4333 2.00000
146 -0.3999 2.00000
147 -0.3741 2.00000
148 -0.3367 2.00000
149 -0.3031 2.00000
150 -0.2982 2.00000
151 -0.2620 2.00000
152 -0.2323 2.00000
153 -0.1774 2.00000
154 -0.1453 2.00000
155 -0.0367 2.00000
156 -0.0127 2.00000
157 -0.0061 2.00000
158 0.0453 2.00000
159 0.0866 2.00000
160 0.1192 2.00000
161 0.2017 2.00000
162 0.2441 2.00000
163 0.2523 2.00000
164 0.3059 2.00000
165 0.3348 2.00000
166 0.3777 2.00000
167 0.4135 2.00000
168 0.4769 2.00000
169 0.5267 2.00000
170 0.5472 2.00000
171 0.6294 2.00000
172 0.6500 2.00000
173 0.7421 2.00000
174 0.7845 2.00000
175 0.9405 2.00000
176 0.9988 2.00000
177 1.0336 2.00000
178 1.1672 2.00000
179 1.3090 2.00000
180 1.3536 2.00000
181 1.4505 2.00000
182 1.5519 2.00000
183 1.6333 2.00000
184 1.6640 2.00000
185 1.9568 2.00000
186 2.0480 2.00000
187 2.4095 2.00000
188 2.9369 2.00000
189 3.4982 2.00000
190 4.4276 0.99695
191 5.3049 -0.00000
192 6.0047 -0.00000
193 6.5518 -0.00000
194 6.5994 -0.00000
195 7.1558 -0.00000
196 7.2889 -0.00000
197 7.3485 -0.00000
198 7.5341 -0.00000
199 7.5830 -0.00000
200 7.7667 -0.00000
201 7.9216 -0.00000
202 7.9988 -0.00000
203 8.0945 -0.00000
204 8.1982 -0.00000
205 8.2740 -0.00000
206 8.3202 -0.00000
207 8.3948 -0.00000
208 8.4302 -0.00000
209 8.4901 -0.00000
210 8.5797 -0.00000
211 8.5992 -0.00000
212 8.6999 -0.00000
213 8.7565 -0.00000
214 8.8428 -0.00000
215 8.9424 -0.00000
216 8.9774 -0.00000
217 9.0734 -0.00000
218 9.1096 -0.00000
219 9.2290 -0.00000
220 9.2544 -0.00000
221 9.3403 -0.00000
222 9.3734 -0.00000
223 9.4155 -0.00000
224 9.4672 -0.00000
225 9.4848 -0.00000
226 9.6364 -0.00000
227 9.7014 -0.00000
228 9.7311 -0.00000
229 9.7739 0.00000
230 9.8567 0.00000
231 9.8788 0.00000
232 9.9754 0.00000
233 10.0520 0.00000
234 10.0652 0.00000
235 10.1467 0.00000
236 10.1992 0.00000
237 10.2146 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2429 2.00000
2 -18.1937 2.00000
3 -17.9571 2.00000
4 -17.8043 2.00000
5 -17.7223 2.00000
6 -17.6524 2.00000
7 -17.4479 2.00000
8 -17.3484 2.00000
9 -17.2769 2.00000
10 -17.2505 2.00000
11 -17.1989 2.00000
12 -17.1506 2.00000
13 -17.0435 2.00000
14 -16.9755 2.00000
15 -16.9142 2.00000
16 -16.7922 2.00000
17 -16.7791 2.00000
18 -16.7151 2.00000
19 -16.6798 2.00000
20 -16.6269 2.00000
21 -16.6093 2.00000
22 -16.5427 2.00000
23 -16.5144 2.00000
24 -16.4715 2.00000
25 -16.4243 2.00000
26 -16.3661 2.00000
27 -16.3137 2.00000
28 -16.2381 2.00000
29 -16.2361 2.00000
30 -16.1001 2.00000
31 -16.0370 2.00000
32 -14.0683 2.00000
33 -13.4992 2.00000
34 -13.3515 2.00000
35 -13.2910 2.00000
36 -12.9983 2.00000
37 -12.9412 2.00000
38 -12.8582 2.00000
39 -12.5511 2.00000
40 -11.3151 2.00000
41 -9.9895 2.00000
42 -9.9404 2.00000
43 -9.5482 2.00000
44 -9.4579 2.00000
45 -9.2203 2.00000
46 -8.5728 2.00000
47 -7.5785 2.00000
48 -7.4565 2.00000
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51 -6.8806 2.00000
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55 -6.3714 2.00000
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60 -5.7726 2.00000
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62 -5.3919 2.00000
63 -5.3196 2.00000
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78 -3.9919 2.00000
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100 -2.6179 2.00000
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108 -2.1951 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
18.760 26.176 0.004 0.015 0.001 0.008 0.028 0.001
26.176 36.528 0.006 0.021 0.001 0.011 0.039 0.001
0.004 0.006 4.228 -0.001 0.001 7.880 -0.002 0.001
0.015 0.021 -0.001 4.221 0.001 -0.002 7.869 0.001
0.001 0.001 0.001 0.001 4.225 0.001 0.001 7.876
0.008 0.011 7.880 -0.002 0.001 14.700 -0.003 0.002
0.028 0.039 -0.002 7.869 0.001 -0.003 14.679 0.003
0.001 0.001 0.001 0.001 7.876 0.002 0.003 14.692
total augmentation occupancy for first ion, spin component: 1
9.266 -4.552 1.616 1.983 0.487 -0.638 -0.726 -0.225
-4.552 2.516 -1.112 -1.473 -0.370 0.404 0.471 0.159
1.616 -1.112 3.560 1.183 1.887 -1.073 -0.405 -0.699
1.983 -1.473 1.183 4.169 -0.566 -0.403 -1.107 0.156
0.487 -0.370 1.887 -0.566 5.031 -0.699 0.156 -1.566
-0.638 0.404 -1.073 -0.403 -0.699 0.347 0.138 0.253
-0.726 0.471 -0.405 -1.107 0.156 0.138 0.321 -0.039
-0.225 0.159 -0.699 0.156 -1.566 0.253 -0.039 0.509
------------------------ 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 -3909.70300 -4306.81134 -3622.04892 296.53977 -61.39629 8.65017
Hartree 2725.75453 2489.06249 2942.12056 -83.29074 -37.02228 14.80814
E(xc) -1642.16368 -1642.20539 -1642.92610 0.44886 -0.14559 -0.09953
Local -4051.09343 -3418.39926 -4552.33287 -176.03513 97.98452 -21.16335
n-local -100.84931 -108.35137 -99.54441 16.99718 -2.13820 -1.13633
augment 89.64594 91.36630 88.03661 -3.82592 -0.76370 -0.13016
Kinetic 6405.67213 6433.70786 6415.50796 -66.81985 6.90930 -1.80964
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.3591438 15.7469557 6.1905129 -15.9858193 3.4277800 -0.8807066
in kB -8.1870014 24.0561468 9.4570589 -24.4210514 5.2365156 -1.3454287
external PRESSURE = 8.4420681 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
-----------------------------------------------------------------------------------------------
0.443E+02 0.621E+02 0.530E+02 -.444E+02 -.623E+02 -.573E+02 0.268E+00 0.656E-02 0.458E+01 0.224E-02 -.358E-04 -.321E-03
0.414E+02 0.674E+02 -.711E+02 -.475E+02 -.703E+02 0.691E+02 0.589E+01 0.299E+01 0.184E+01 0.380E-03 -.451E-03 -.797E-03
-.175E+02 -.706E+02 0.153E+02 0.123E+02 0.726E+02 -.154E+02 0.518E+01 -.202E+01 0.163E+00 -.481E-05 -.282E-03 0.896E-03
0.179E+02 0.371E+02 -.925E+02 -.187E+02 -.382E+02 0.102E+03 0.750E+00 0.105E+01 -.928E+01 -.263E-02 0.118E-02 0.222E-02
-.195E+02 0.217E-01 0.262E+01 0.195E+02 0.342E+01 -.547E+01 -.142E-01 -.353E+01 0.284E+01 0.172E-02 0.380E-03 -.996E-03
0.449E+02 0.291E+02 -.646E+02 -.400E+02 -.273E+02 0.700E+02 -.507E+01 -.183E+01 -.541E+01 0.133E-02 -.667E-03 0.809E-04
0.121E+02 -.120E+02 -.250E+02 -.154E+02 0.607E+01 0.248E+02 0.327E+01 0.581E+01 0.279E+00 -.250E-02 -.145E-02 0.235E-02
-.277E+02 -.194E+02 -.425E+01 0.262E+02 0.122E+02 0.391E+01 0.155E+01 0.726E+01 0.356E+00 -.119E-03 -.510E-03 0.101E-03
0.498E+01 0.505E+02 -.145E+02 0.235E+01 -.520E+02 0.156E+02 -.739E+01 0.148E+01 -.992E+00 -.534E-03 -.172E-02 -.145E-02
-.184E+02 -.223E+02 0.331E+02 0.189E+02 0.197E+02 -.312E+02 -.565E+00 0.251E+01 -.190E+01 0.317E-03 -.987E-03 -.533E-04
0.765E+02 0.324E+02 -.282E+02 -.756E+02 -.320E+02 0.234E+02 -.860E+00 -.278E+00 0.483E+01 -.241E-02 -.316E-03 -.153E-02
0.118E+02 -.175E+02 0.442E+02 -.176E+02 0.220E+02 -.395E+02 0.581E+01 -.439E+01 -.469E+01 -.223E-02 -.335E-02 -.708E-03
-.423E+01 0.494E+02 0.174E+02 0.161E+01 -.509E+02 -.203E+02 0.261E+01 0.162E+01 0.291E+01 0.108E-02 -.195E-02 -.192E-02
-.340E+01 -.555E+02 0.264E+02 0.174E+01 0.589E+02 -.243E+02 0.168E+01 -.341E+01 -.210E+01 0.316E-02 0.151E-02 0.149E-02
-.638E+02 -.483E+02 -.298E+02 0.612E+02 0.494E+02 0.311E+02 0.259E+01 -.117E+01 -.133E+01 0.179E-02 -.820E-03 0.953E-03
0.137E+02 0.456E+02 -.257E+02 -.175E+02 -.454E+02 0.270E+02 0.364E+01 -.773E-01 -.119E+01 -.105E-03 0.158E-02 0.708E-03
0.352E+02 -.105E+03 -.294E+02 -.360E+02 0.107E+03 0.302E+02 0.944E+00 -.202E+01 -.745E+00 0.245E-02 -.251E-02 -.174E-02
0.243E+02 -.785E+02 0.442E+02 -.252E+02 0.773E+02 -.424E+02 0.955E+00 0.134E+01 -.191E+01 0.156E-02 -.907E-03 -.886E-03
0.102E+03 -.936E+02 -.403E+02 -.103E+03 0.957E+02 0.409E+02 0.132E+01 -.200E+01 -.598E+00 -.116E-02 -.207E-02 0.139E-02
-.732E+01 -.369E+01 -.234E+02 0.116E+02 0.527E+01 0.217E+02 -.432E+01 -.163E+01 0.159E+01 -.138E-03 0.193E-02 0.188E-02
-.367E+02 -.501E+01 -.809E+01 0.320E+02 0.548E+01 0.125E+02 0.461E+01 -.418E+00 -.443E+01 0.755E-03 0.146E-02 -.703E-03
0.549E+02 0.207E+02 0.272E+02 -.539E+02 -.217E+02 -.267E+02 -.107E+01 0.974E+00 -.537E+00 -.942E-03 0.123E-02 0.981E-03
-.611E+02 -.227E+02 -.104E+02 0.593E+02 0.227E+02 0.926E+01 0.197E+01 0.602E-01 0.137E+01 0.120E-02 0.242E-02 -.200E-02
-.261E+02 0.744E+02 0.546E+02 0.302E+02 -.711E+02 -.599E+02 -.417E+01 -.320E+01 0.506E+01 0.237E-02 0.390E-03 0.999E-03
-.219E+02 -.647E+02 -.797E+02 0.223E+02 0.630E+02 0.832E+02 -.385E+00 0.160E+01 -.340E+01 0.208E-02 -.134E-02 0.802E-03
0.352E+02 0.657E+02 0.414E+02 -.290E+02 -.597E+02 -.492E+02 -.616E+01 -.596E+01 0.786E+01 0.489E-02 0.318E-02 0.131E-02
-.665E+02 -.767E+02 0.541E+02 0.805E+02 0.840E+02 -.608E+02 -.139E+02 -.726E+01 0.656E+01 -.265E-02 0.377E-02 0.488E-02
0.148E+02 0.741E+02 0.528E+02 -.704E+01 -.961E+02 -.656E+02 -.780E+01 0.219E+02 0.126E+02 -.410E-02 0.413E-02 -.577E-02
-.216E+02 0.109E+03 -.417E+02 0.387E+02 -.135E+03 0.466E+02 -.170E+02 0.255E+02 -.497E+01 -.853E-02 -.232E-02 0.449E-03
-.593E+02 -.575E+02 0.142E+03 0.824E+02 0.506E+02 -.163E+03 -.232E+02 0.685E+01 0.210E+02 -.325E-02 -.457E-02 0.227E-02
0.154E+02 0.125E+03 0.220E+02 -.106E+02 -.149E+03 -.149E+02 -.482E+01 0.241E+02 -.723E+01 0.814E-03 -.128E-02 0.153E-02
0.124E+02 0.882E+02 -.162E+02 -.144E+00 -.991E+02 -.720E+01 -.124E+02 0.108E+02 0.234E+02 -.330E-02 -.816E-03 -.479E-02
0.144E+03 0.101E+03 -.705E+02 -.168E+03 -.107E+03 0.851E+02 0.243E+02 0.552E+01 -.145E+02 -.215E-02 0.246E-02 0.291E-02
0.536E+02 -.338E+02 -.226E+02 -.777E+02 0.466E+02 0.272E+02 0.241E+02 -.129E+02 -.463E+01 -.347E-02 -.390E-02 -.175E-03
-.245E+02 -.243E+01 0.505E+02 0.144E+02 0.729E+01 -.624E+02 0.101E+02 -.492E+01 0.118E+02 0.530E-02 -.549E-02 -.768E-04
-.515E+02 -.149E+03 -.649E+02 0.605E+02 0.170E+03 0.811E+02 -.903E+01 -.216E+02 -.162E+02 0.366E-02 -.214E-02 -.157E-02
-.181E+02 -.298E+02 0.102E+03 0.235E+02 0.227E+02 -.126E+03 -.530E+01 0.709E+01 0.236E+02 -.156E-02 -.324E-03 -.577E-02
-.985E+02 0.277E+02 -.232E+02 0.116E+03 -.375E+02 0.280E+02 -.169E+02 0.976E+01 -.471E+01 0.313E-03 0.357E-02 -.335E-02
-.808E+02 0.541E+02 0.874E+02 0.969E+02 -.674E+02 -.112E+03 -.161E+02 0.132E+02 0.244E+02 -.236E-02 -.358E-02 -.511E-02
0.724E+01 -.124E+03 0.600E+02 -.800E+01 0.141E+03 -.753E+02 0.742E+00 -.172E+02 0.152E+02 0.762E-02 0.435E-02 0.875E-02
0.894E+01 -.146E+03 -.313E+02 -.745E+01 0.170E+03 0.349E+02 -.162E+01 -.241E+02 -.362E+01 -.205E-02 0.690E-03 0.129E-01
0.911E+02 -.137E+02 0.434E+01 -.110E+03 0.334E+02 -.130E+02 0.186E+02 -.198E+02 0.871E+01 0.219E-03 0.341E-02 -.181E-03
-.680E+02 -.126E+02 -.208E+02 0.723E+02 0.170E+02 0.176E+02 -.426E+01 -.444E+01 0.315E+01 -.274E-02 0.403E-04 0.460E-02
-.352E+02 0.157E+02 0.130E+03 0.458E+02 -.320E+02 -.150E+03 -.105E+02 0.163E+02 0.199E+02 0.819E-02 -.193E-02 0.824E-03
0.423E+02 -.109E+03 -.878E+02 -.470E+02 0.121E+03 0.107E+03 0.479E+01 -.115E+02 -.190E+02 -.143E-02 0.198E-02 -.489E-02
-.348E+02 0.493E+02 0.274E+02 0.351E+02 -.476E+02 -.242E+02 -.247E+00 -.174E+01 -.307E+01 0.117E-01 -.335E-02 0.322E-02
0.146E+03 0.957E+02 -.204E+02 -.168E+03 -.108E+03 0.245E+02 0.214E+02 0.124E+02 -.412E+01 -.847E-02 0.702E-02 -.475E-03
0.795E+02 0.149E+03 -.106E+03 -.830E+02 -.170E+03 0.126E+03 0.366E+01 0.214E+02 -.197E+02 0.135E-02 0.297E-02 -.889E-02
-.834E+02 0.693E+02 0.401E+02 0.951E+02 -.908E+02 -.419E+02 -.117E+02 0.215E+02 0.180E+01 0.152E-02 0.484E-02 -.267E-02
0.983E+02 0.334E+02 0.117E+03 -.107E+03 -.286E+02 -.142E+03 0.847E+01 -.476E+01 0.255E+02 -.117E-02 0.296E-03 0.150E-03
-.288E+02 -.333E+02 -.587E+02 0.364E+02 0.322E+02 0.755E+02 -.761E+01 0.104E+01 -.168E+02 -.524E-03 0.610E-03 -.449E-03
-.154E+03 0.639E+01 -.281E+02 0.173E+03 -.124E+02 0.340E+02 -.182E+02 0.600E+01 -.595E+01 0.459E-03 0.152E-02 0.212E-02
-.317E+02 0.505E+02 0.500E+02 0.427E+02 -.731E+02 -.563E+02 -.110E+02 0.227E+02 0.628E+01 0.529E-03 -.412E-02 0.374E-02
-.174E+01 0.416E+02 0.383E+02 -.413E+01 -.418E+02 -.356E+02 0.579E+01 0.226E+00 -.263E+01 0.144E-02 0.346E-02 -.522E-02
-.287E+02 -.784E+01 -.912E+02 0.433E+02 0.319E+01 0.103E+03 -.146E+02 0.456E+01 -.113E+02 0.577E-03 -.250E-02 0.830E-02
-.302E+02 0.545E+02 -.589E+02 0.332E+02 -.711E+02 0.615E+02 -.300E+01 0.167E+02 -.258E+01 0.341E-02 0.358E-05 -.258E-02
0.209E+02 -.770E+02 0.413E+02 -.160E+02 0.837E+02 -.302E+02 -.489E+01 -.677E+01 -.112E+02 0.339E-02 -.307E-02 0.468E-02
-.154E+02 0.337E+02 -.123E+02 0.121E+02 -.408E+02 0.163E+02 0.334E+01 0.701E+01 -.406E+01 0.363E-02 0.144E-02 0.821E-03
0.442E+02 0.485E+02 -.319E+01 -.468E+02 -.437E+02 0.748E+01 0.266E+01 -.485E+01 -.429E+01 -.607E-02 0.289E-02 -.181E-03
-.125E+03 -.315E+00 -.578E+02 0.127E+03 0.111E+02 0.738E+02 -.229E+01 -.108E+02 -.160E+02 -.850E-03 0.477E-02 -.303E-02
-.623E+02 -.457E+00 -.507E+02 0.729E+02 0.211E+01 0.527E+02 -.104E+02 -.165E+01 -.188E+01 -.110E-02 -.912E-03 0.195E-02
-.605E+02 -.866E+02 -.502E+02 0.611E+02 0.828E+02 0.595E+02 -.565E+00 0.387E+01 -.926E+01 0.223E-03 -.164E-03 -.957E-03
0.169E+02 -.129E+02 0.110E+02 -.115E+02 0.977E+01 -.758E+01 -.546E+01 0.307E+01 -.337E+01 -.385E-03 0.586E-03 0.332E-03
0.121E+02 -.819E+02 -.943E+02 -.586E+01 0.755E+02 0.100E+03 -.615E+01 0.636E+01 -.588E+01 -.376E-02 -.264E-02 0.370E-02
-.191E+01 0.187E+02 0.769E+00 -.871E+00 -.193E+02 0.207E+01 0.283E+01 0.557E+00 -.283E+01 0.829E-03 0.253E-03 -.654E-03
0.899E+02 -.455E+02 0.137E+02 -.106E+03 0.441E+02 -.210E+02 0.164E+02 0.141E+01 0.735E+01 0.504E-02 0.206E-03 0.154E-02
0.907E+01 -.240E+02 0.189E+02 -.140E+02 0.209E+02 -.225E+02 0.500E+01 0.315E+01 0.361E+01 0.216E-02 -.676E-03 -.287E-03
0.860E+02 -.224E+02 0.315E+02 -.882E+02 0.185E+02 -.364E+02 0.230E+01 0.398E+01 0.505E+01 -.188E-02 -.219E-02 0.100E-02
0.957E+01 0.257E+02 0.144E+01 -.716E+01 -.264E+02 -.293E+01 -.241E+01 0.707E+00 0.153E+01 0.114E-02 0.176E-02 -.184E-02
-.304E+02 -.306E+02 -.509E+01 0.311E+02 0.292E+02 0.301E+01 -.725E+00 0.136E+01 0.206E+01 0.281E-02 0.174E-02 -.106E-02
0.984E+01 0.485E+02 0.203E+02 -.107E+02 -.455E+02 -.195E+02 0.872E+00 -.294E+01 -.883E+00 -.609E-03 -.150E-02 0.426E-03
-.154E+01 -.322E+02 -.169E+02 0.135E+01 0.321E+02 0.165E+02 0.322E-01 0.363E-01 0.300E+00 -.218E-02 -.960E-04 0.139E-02
0.440E+02 -.244E+02 0.381E+02 -.499E+02 0.261E+02 -.413E+02 0.594E+01 -.171E+01 0.319E+01 -.656E-03 0.365E-03 -.143E-03
-.287E+02 -.358E+02 0.722E+01 0.316E+02 0.418E+02 -.848E+01 -.286E+01 -.605E+01 0.130E+01 0.655E-03 0.443E-03 -.354E-04
0.159E+02 0.623E+02 0.336E+02 -.159E+02 -.680E+02 -.376E+02 0.264E-02 0.574E+01 0.398E+01 -.872E-03 0.330E-03 0.323E-03
-.622E+02 0.309E+02 0.289E+02 0.675E+02 -.335E+02 -.325E+02 -.529E+01 0.266E+01 0.364E+01 -.608E-03 0.807E-03 -.442E-03
0.285E+02 0.236E+02 -.385E+02 -.330E+02 -.262E+02 0.432E+02 0.462E+01 0.262E+01 -.466E+01 -.459E-03 -.313E-03 0.453E-03
-.752E+01 -.606E+02 0.387E+02 0.743E+01 0.653E+02 -.439E+02 0.348E-01 -.468E+01 0.515E+01 0.558E-03 -.275E-03 0.268E-03
0.426E+02 -.319E+02 0.133E+02 -.477E+02 0.370E+02 -.131E+02 0.502E+01 -.508E+01 -.135E+00 0.648E-04 -.122E-03 0.122E-03
0.166E+02 -.468E+02 -.482E+02 -.191E+02 0.519E+02 0.527E+02 0.244E+01 -.510E+01 -.454E+01 -.435E-03 0.402E-04 0.694E-03
-.861E+01 0.183E+02 0.415E+02 0.954E+01 -.201E+02 -.464E+02 -.947E+00 0.180E+01 0.494E+01 0.533E-03 0.153E-03 -.514E-03
0.509E+01 -.427E+02 -.239E+02 -.469E+01 0.462E+02 0.278E+02 -.314E+00 -.349E+01 -.371E+01 0.460E-03 0.846E-04 0.772E-03
0.153E+02 -.217E+02 0.369E+02 -.171E+02 0.248E+02 -.412E+02 0.172E+01 -.311E+01 0.437E+01 -.528E-03 -.396E-03 -.276E-03
0.326E+02 -.961E+01 0.167E+02 -.369E+02 0.122E+02 -.186E+02 0.437E+01 -.262E+01 0.195E+01 0.953E-03 0.282E-04 -.331E-03
-.151E+02 -.475E+01 -.381E+02 0.168E+02 0.546E+01 0.431E+02 -.172E+01 -.732E+00 -.505E+01 0.103E-02 0.457E-03 0.286E-03
-.229E+02 0.312E+02 -.169E+02 0.267E+02 -.345E+02 0.185E+02 -.393E+01 0.326E+01 -.165E+01 -.307E-03 0.411E-04 0.315E-03
-.276E+02 -.226E+02 -.735E+01 0.319E+02 0.259E+02 0.863E+01 -.429E+01 -.326E+01 -.128E+01 0.846E-03 -.380E-04 -.190E-03
-.379E+02 0.159E+02 0.628E+01 0.428E+02 -.175E+02 -.636E+01 -.492E+01 0.168E+01 0.868E-02 -.210E-04 0.629E-04 0.320E-03
0.500E+02 0.463E+01 -.264E+02 -.547E+02 -.612E+01 0.289E+02 0.461E+01 0.149E+01 -.262E+01 -.197E-03 -.484E-03 0.239E-03
0.108E+02 0.312E+02 -.191E+02 -.125E+02 -.355E+02 0.219E+02 0.160E+01 0.435E+01 -.293E+01 0.543E-03 0.505E-03 -.324E-03
-.133E+01 -.463E+02 0.182E+02 -.526E+00 0.514E+02 -.200E+02 0.182E+01 -.500E+01 0.186E+01 0.567E-03 0.142E-03 0.205E-03
0.298E+02 0.299E+02 0.306E+02 -.328E+02 -.326E+02 -.340E+02 0.299E+01 0.277E+01 0.340E+01 0.394E-03 -.106E-04 0.489E-03
0.800E+01 -.212E+02 -.398E+02 -.757E+01 0.216E+02 0.443E+02 -.248E+00 -.333E+00 -.448E+01 0.816E-03 0.900E-04 -.102E-02
-.291E+02 -.807E+01 0.284E+02 0.334E+02 0.789E+01 -.312E+02 -.432E+01 0.109E+00 0.257E+01 0.200E-03 -.165E-03 0.776E-03
-----------------------------------------------------------------------------------------------
0.674E+02 -.102E+03 -.234E+02 -.249E-12 -.613E-13 0.330E-12 -.674E+02 0.102E+03 0.235E+02 0.198E-01 0.880E-02 0.176E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.31097 6.41841 8.66532 0.141465 -0.216820 0.255997
7.88337 5.51512 8.02928 -0.216359 0.070919 -0.188089
3.66410 4.69566 0.36990 -0.037748 -0.013025 0.028063
2.13111 8.24036 2.70890 0.010548 0.013552 -0.017493
6.96489 8.42415 0.31396 -0.018797 -0.081092 -0.017002
6.09167 5.77979 6.68076 -0.165265 0.001934 -0.002192
2.22747 1.34795 5.04653 -0.015184 -0.108675 0.132025
5.33671 4.41587 3.03726 -0.039661 -0.001048 0.011136
5.43421 1.05454 9.42991 -0.051866 -0.064117 0.115358
0.38456 4.95735 5.49894 -0.052281 -0.116677 0.059796
4.34873 0.02549 6.92526 0.071416 0.081143 0.010859
2.17038 2.50389 9.83460 0.014614 0.077872 0.076567
10.07474 1.17386 8.87397 0.001925 0.082928 0.005275
8.59753 8.87962 4.19725 0.021728 -0.028683 0.018675
6.05156 1.63150 2.08694 -0.005973 -0.049796 -0.006689
9.92045 7.04382 0.74233 -0.094503 0.099966 0.159174
8.82151 3.46275 7.29016 0.093558 -0.007209 0.085475
6.13379 2.41894 6.96464 0.050519 0.169070 -0.049220
1.38088 2.14217 2.38017 -0.010757 0.048584 -0.068094
5.78670 8.32495 5.34213 -0.029092 -0.042836 -0.140609
0.31974 9.56435 6.46004 -0.122896 0.058752 -0.004117
4.99909 8.88426 2.51720 -0.037170 0.008366 -0.030834
0.25316 7.00667 7.83317 0.083124 0.070645 0.175460
8.30093 5.88259 3.28709 -0.018431 0.095856 -0.152958
9.27359 1.27187 1.77293 -0.007532 -0.110384 0.019770
6.25925 7.50994 9.32900 -0.000803 0.071503 0.005330
4.85081 4.73458 1.49106 0.160097 0.037831 -0.098126
2.04071 1.03543 3.45155 0.003930 -0.083179 -0.191655
2.26200 1.63680 1.05867 0.054380 0.045721 -0.033094
3.58140 3.33184 9.55165 -0.069753 -0.056436 -0.070094
6.07565 8.03992 1.64289 0.007899 -0.030928 -0.060459
6.24529 6.77277 5.41128 -0.146714 -0.130387 0.038119
4.18504 0.39295 8.52344 0.031852 0.078357 0.157353
5.10669 1.65927 0.74245 -0.040015 -0.012770 -0.034137
8.19124 7.49350 3.45575 0.000738 -0.065145 0.005102
6.04414 2.32887 8.59399 0.045819 -0.065923 -0.024765
5.45291 1.09952 6.36468 0.042723 0.006250 -0.177073
0.49531 6.69752 9.43696 0.068723 -0.016198 0.060332
1.53013 1.50747 8.70490 0.037599 -0.026421 0.023506
1.77612 4.86018 4.65751 -0.006501 0.066573 -0.075232
4.04628 4.79540 4.01160 -0.127355 -0.107025 -0.016928
8.78132 6.95131 7.69311 0.018231 -0.035443 0.047210
1.01744 7.74423 1.57944 -0.014833 -0.007548 -0.021494
7.73298 2.42781 6.54511 0.075670 -0.005178 0.030712
9.32893 2.61969 8.61066 -0.009070 -0.002453 0.025752
6.78586 5.17863 3.26914 0.084221 -0.040827 0.077117
4.80655 8.31773 4.03453 -0.159309 0.098344 -0.065042
4.92820 8.65484 6.73652 0.136099 -0.038083 -0.111012
9.85431 8.62132 5.24090 -0.029352 0.078262 -0.006901
3.50105 8.76315 1.84923 -0.000768 0.021840 0.031632
5.74211 0.16609 2.72247 -0.014464 -0.024008 0.041687
0.79195 5.82391 6.83021 0.108882 -0.025454 -0.082493
10.04519 3.53656 6.15998 -0.090136 0.002219 0.062169
9.31049 5.39667 4.51862 -0.079373 0.038530 0.046040
2.97110 2.83589 5.06473 0.053495 -0.086257 0.226588
9.74057 0.70529 0.26662 0.003658 0.084977 -0.002520
3.88417 6.08814 9.53969 0.058804 -0.059275 0.006918
8.65801 8.19426 0.50954 0.043202 -0.069898 -0.036225
3.16588 0.09135 5.72458 -0.002415 -0.079575 0.001878
1.23131 8.37657 7.35051 0.029517 0.027715 -0.041876
5.52896 2.73604 3.26366 0.120947 0.007901 0.089876
7.70155 1.99051 1.61705 -0.045041 0.074830 0.049763
0.78927 0.97751 5.86872 -0.065670 -0.028881 0.055234
2.06659 4.64982 1.00275 0.067757 -0.052641 -0.019378
6.80375 10.03329 9.60184 0.048783 -0.059421 0.004763
5.49315 4.04605 6.46252 0.149898 0.012933 0.055861
9.30431 0.05397 3.13996 0.031648 0.031837 0.014787
1.11749 3.96331 0.09969 0.051376 0.047312 0.087958
9.32600 10.06104 7.79328 -0.006363 0.053656 0.036943
7.19271 9.46185 5.21349 -0.067555 -0.002215 -0.022950
9.21150 5.55794 1.68417 0.024701 0.057611 -0.069069
2.95632 4.14448 4.58026 -0.162398 -0.052716 -0.101689
3.01370 6.32321 9.04783 0.044719 -0.006464 0.007666
9.08848 9.10923 0.30201 0.058249 -0.032622 0.039779
3.16349 9.40568 5.14364 -0.020555 0.022233 -0.040449
1.99995 7.97155 6.80478 0.059891 0.050380 0.021339
4.84884 2.35573 3.92796 0.030196 -0.006696 -0.019081
7.69216 2.67864 0.85483 -0.056938 0.047003 -0.043909
0.05342 1.68224 5.89132 -0.091433 -0.007050 -0.007634
1.71144 5.37274 1.62354 -0.033066 0.010951 0.003343
6.99370 9.66753 8.58226 -0.016390 0.001646 -0.021554
9.36255 0.82189 3.94489 0.092300 -0.046344 0.100164
0.79066 4.56653 9.40547 -0.011591 -0.001250 0.039911
8.44064 0.41598 7.40502 0.007367 -0.037461 0.035632
7.54094 9.60611 6.24177 0.036748 -0.025628 -0.082318
-0.13270 4.89515 2.01326 -0.097670 -0.009584 -0.083850
7.64791 0.51965 9.85032 -0.043532 0.042061 -0.003173
0.19118 9.84984 3.11855 0.017975 0.094218 -0.077207
0.21709 3.65452 0.64400 -0.048858 0.002814 -0.075032
9.02039 9.19310 8.38732 -0.101926 0.070093 -0.077669
6.84709 0.26675 4.84560 -0.041528 0.065571 -0.000399
8.59043 4.97916 0.97589 0.020183 0.095371 0.059412
5.71965 4.18190 7.58853 0.178528 0.021161 0.016672
6.50297 4.05469 5.96618 0.029192 -0.069548 -0.188392
-----------------------------------------------------------------------------------
total drift: 0.047054 0.030757 0.065884
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FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -627.7076895724 eV
energy without entropy= -627.6521057618 energy(sigma->0) = -627.68916164
d Force = 0.4302910E-01[ 0.320E-01, 0.540E-01] d Energy = 0.4301448E-01 0.146E-04
d Force =-0.1602197E+01[-0.158E+01,-0.162E+01] d Ewald =-0.1602343E+01 0.146E-03
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Conjugate gradient step on ions:
trial-energy change: -0.043014 1 .order -0.043029 -0.054012 -0.032046
(g-gl).g = 0.110E+00 g.g = 0.166E+00 gl.gl = 0.207E+00
g(Force) = 0.166E+00 g(Stress)= 0.000E+00 ortho = 0.273E-01
gamma = 0.53178
trial = 0.29875
opt step = 0.73460 (harmonic = 0.73460) maximal distance =0.05687745
next E = -627.731081 (d E = -0.06641)
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----------------------------------------- Iteration 41( 1) ---------------------------------------